#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:04:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180002 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/96/7029635.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_7029635
loop_
_publ_author_name
'Wang, Qing-Lun'
'Zhang, Yuan-Zhu'
'Southerland, Heather'
'Prosvirin, Andrey V.'
'Zhao, Hanhua'
'Dunbar, Kim R.'
_publ_section_title
;
 Variations in topology and magnetic properties of hepta- and
 octacyanometallates of molybdenum with manganese(ii).
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6810
_journal_paper_doi               10.1039/c3dt53485e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C111 H87 Mn6 Mo3 N51 O6'
_chemical_formula_weight         2848.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.831(4)
_cell_length_b                   21.372(4)
_cell_length_c                   45.279(12)
_cell_measurement_reflns_used    25442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      1.79
_cell_volume                     17943(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            138965
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5734
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.862
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         24757
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1104P)²+198.2787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                21285
_reflns_number_total             24757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53485e2.cif
_cod_data_source_block           q189
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7029635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.9068(5) 0.8180(5) 0.0882(2) 0.046(2) Uani 1 1 d .
C2 C 0.8601(5) 0.7111(5) 0.0433(3) 0.056(3) Uani 1 1 d .
C3 C 0.7418(6) 0.7579(5) 0.0389(3) 0.060(3) Uani 1 1 d .
C4 C 0.7768(5) 0.8048(5) 0.0951(3) 0.063(3) Uani 1 1 d .
C5 C 0.7823(5) 0.6574(5) 0.0859(2) 0.047(2) Uani 1 1 d .
C6 C 0.8778(6) 0.7370(5) 0.1372(3) 0.063(3) Uani 1 1 d .
C7 C 0.9368(7) 0.6840(5) 0.1041(3) 0.064(3) Uani 1 1 d .
C8 C 0.3567(5) 0.5231(4) 0.0896(2) 0.040(2) Uani 1 1 d .
C9 C 0.4551(5) 0.4355(5) 0.1519(2) 0.053(2) Uani 1 1 d .
C10 C 0.4956(5) 0.4526(4) 0.1077(2) 0.044(2) Uani 1 1 d .
C11 C 0.5053(5) 0.5701(4) 0.1022(2) 0.040(2) Uani 1 1 d .
C12 C 0.5676(4) 0.5264(4) 0.1735(2) 0.0342(18) Uani 1 1 d .
C13 C 0.4641(5) 0.6231(5) 0.1407(2) 0.047(2) Uani 1 1 d .
C14 C 0.4067(5) 0.5368(5) 0.1604(2) 0.052(2) Uani 1 1 d .
C15 C 0.2770(5) 0.9923(5) 0.1701(2) 0.047(2) Uani 1 1 d .
C16 C 0.3228(5) 0.8956(5) 0.1385(3) 0.060(3) Uani 1 1 d .
C17 C 0.2017(5) 0.9385(4) 0.1007(2) 0.041(2) Uani 1 1 d .
C18 C 0.2120(6) 1.0596(6) 0.1034(3) 0.059(3) Uani 1 1 d .
C19 C 0.3159(4) 0.9908(4) 0.0850(2) 0.0356(19) Uani 1 1 d .
C20 C 0.3410(5) 1.0849(5) 0.1453(2) 0.053(2) Uani 1 1 d .
C21 C 0.4139(5) 0.9846(4) 0.1562(2) 0.046(2) Uani 1 1 d .
C22 C 0.5254(6) 0.6721(6) -0.0180(3) 0.068(3) Uani 1 1 d .
H22A H 0.4784 0.6846 -0.0212 0.102 Uiso 1 1 calc R
H22B H 0.5208 0.6461 -0.0361 0.102 Uiso 1 1 calc R
H22C H 0.5532 0.7086 -0.0170 0.102 Uiso 1 1 calc R
C23 C 0.5631(5) 0.6359(5) 0.0142(2) 0.046(2) Uani 1 1 d .
C24 C 0.5736(7) 0.7279(5) 0.0459(3) 0.071(3) Uani 1 1 d .
H24 H 0.5614 0.7580 0.0294 0.085 Uiso 1 1 calc R
C25 C 0.5880(7) 0.7401(5) 0.0820(3) 0.071(3) Uani 1 1 d .
H25 H 0.5592 0.7656 0.0877 0.085 Uiso 1 1 calc R
C26 C 0.6630(8) 0.7117(5) 0.1392(3) 0.077(4) Uani 1 1 d .
H26 H 0.6419 0.7406 0.1474 0.092 Uiso 1 1 calc R
C27 C 0.7167(8) 0.6613(6) 0.1597(3) 0.085(4) Uani 1 1 d .
H27 H 0.7612 0.6683 0.1779 0.102 Uiso 1 1 calc R
C28 C 0.7361(6) 0.5488(5) 0.1594(2) 0.059(3) Uani 1 1 d .
H28 H 0.7825 0.5512 0.1768 0.071 Uiso 1 1 calc R
C29 C 0.7005(7) 0.4900(5) 0.1403(3) 0.067(3) Uani 1 1 d .
H29 H 0.6981 0.4520 0.1498 0.080 Uiso 1 1 calc R
C30 C 0.6590(5) 0.4597(6) 0.0834(3) 0.059(3) Uani 1 1 d .
C31 C 0.6721(6) 0.3915(5) 0.0895(3) 0.069(3) Uani 1 1 d .
H31C H 0.7063 0.3780 0.0820 0.103 Uiso 1 1 calc R
H31A H 0.6276 0.3692 0.0775 0.103 Uiso 1 1 calc R
H31B H 0.6909 0.3832 0.1128 0.103 Uiso 1 1 calc R
C32 C 0.6259(5) 0.4811(4) 0.0484(2) 0.046(2) Uani 1 1 d .
C33 C 0.6106(6) 0.4449(6) 0.0203(3) 0.064(3) Uani 1 1 d .
H33 H 0.6236 0.4029 0.0228 0.077 Uiso 1 1 calc R
C34 C 0.5774(6) 0.4697(6) -0.0102(2) 0.062(3) Uani 1 1 d .
H34 H 0.5655 0.4447 -0.0288 0.075 Uiso 1 1 calc R
C35 C 0.5610(5) 0.5324(6) -0.0139(3) 0.063(3) Uani 1 1 d .
H35 H 0.5388 0.5508 -0.0348 0.076 Uiso 1 1 calc R
C36 C 0.5786(5) 0.5675(5) 0.0147(2) 0.056(3) Uani 1 1 d .
C37 C 0.0522(8) 0.5676(7) -0.0359(4) 0.117(6) Uani 1 1 d .
H37A H 0.0627 0.5533 -0.0533 0.175 Uiso 1 1 calc R
H37C H 0.0605 0.6118 -0.0329 0.175 Uiso 1 1 calc R
H37B H 0.0027 0.5588 -0.0416 0.175 Uiso 1 1 calc R
C38 C 0.0995(6) 0.5349(6) -0.0047(3) 0.077(4) Uani 1 1 d .
C39 C 0.1699(7) 0.4778(8) -0.0264(3) 0.095(5) Uani 1 1 d .
H39 H 0.1410 0.4830 -0.0490 0.114 Uiso 1 1 calc R
C40 C 0.2429(7) 0.4508(6) -0.0108(3) 0.073(3) Uani 1 1 d .
H40 H 0.2801 0.4629 -0.0156 0.088 Uiso 1 1 calc R
C41 C 0.3219(6) 0.3754(5) 0.0329(4) 0.083(4) Uani 1 1 d .
H41 H 0.3615 0.3804 0.0288 0.100 Uiso 1 1 calc R
C42 C 0.3204(6) 0.3401(5) 0.0597(4) 0.079(4) Uani 1 1 d .
H42 H 0.3281 0.2971 0.0623 0.095 Uiso 1 1 calc R
C43 C 0.2815(7) 0.3450(6) 0.1039(3) 0.084(4) Uani 1 1 d .
H43 H 0.2793 0.3019 0.1058 0.100 Uiso 1 1 calc R
C44 C 0.2610(7) 0.3931(7) 0.1225(3) 0.082(4) Uani 1 1 d .
H44 H 0.2783 0.3952 0.1454 0.098 Uiso 1 1 calc R
C45 C 0.1695(8) 0.4723(7) 0.1048(4) 0.083(4) Uani 1 1 d .
C46 C 0.1732(10) 0.4769(11) 0.1394(4) 0.137(7) Uani 1 1 d .
H46A H 0.1386 0.4489 0.1407 0.205 Uiso 1 1 calc R
H46C H 0.1626 0.5190 0.1432 0.205 Uiso 1 1 calc R
H46B H 0.2207 0.4657 0.1559 0.205 Uiso 1 1 calc R
C47 C 0.1205(6) 0.5140(6) 0.0779(4) 0.078(4) Uani 1 1 d .
C48 C 0.0719(7) 0.5524(7) 0.0817(4) 0.086(4) Uani 1 1 d .
H48 H 0.0683 0.5543 0.1015 0.103 Uiso 1 1 calc R
C49 C 0.0282(8) 0.5883(8) 0.0539(5) 0.113(7) Uani 1 1 d D
H49 H -0.0061 0.6148 0.0549 0.136 Uiso 1 1 calc R
C50 C 0.0350(6) 0.5851(6) 0.0256(5) 0.118(7) Uani 1 1 d D
H50 H 0.0053 0.6092 0.0073 0.142 Uiso 1 1 calc R
C51 C 0.0871(5) 0.5453(6) 0.0240(4) 0.085(4) Uani 1 1 d .
C52 C 0.2345(8) 0.6222(7) 0.1224(5) 0.124(6) Uani 1 1 d .
H52C H 0.1939 0.6295 0.1265 0.186 Uiso 1 1 calc R
H52B H 0.2568 0.5832 0.1322 0.186 Uiso 1 1 calc R
H52A H 0.2185 0.6205 0.0989 0.186 Uiso 1 1 calc R
C53 C 0.2858(7) 0.6722(6) 0.1365(4) 0.083(3) Uani 1 1 d U
C54 C 0.2912(8) 0.7102(7) 0.0880(4) 0.100(4) Uani 1 1 d U
H54 H 0.2645 0.6782 0.0739 0.120 Uiso 1 1 calc R
C55 C 0.3181(9) 0.7667(8) 0.0765(4) 0.109(4) Uani 1 1 d U
H55 H 0.2895 0.7905 0.0579 0.130 Uiso 1 1 calc R
C56 C 0.4298(9) 0.8355(7) 0.0959(4) 0.097(4) Uani 1 1 d U
H56 H 0.4102 0.8643 0.0786 0.117 Uiso 1 1 calc R
C57 C 0.5033(8) 0.8422(6) 0.1248(3) 0.085(3) Uani 1 1 d U
H57 H 0.5455 0.8492 0.1230 0.102 Uiso 1 1 calc R
C58 C 0.5641(10) 0.8268(8) 0.1855(4) 0.115(4) Uani 1 1 d U
H58 H 0.6086 0.8247 0.1854 0.137 Uiso 1 1 calc R
C59 C 0.5556(8) 0.8209(7) 0.2150(4) 0.106(4) Uani 1 1 d DU
H59 H 0.5852 0.8383 0.2356 0.127 Uiso 1 1 calc R
C60 C 0.4843(9) 0.7610(7) 0.2322(4) 0.095(3) Uani 1 1 d U
C61 C 0.5238(10) 0.7726(8) 0.2661(4) 0.124(5) Uani 1 1 d U
H61C H 0.5691 0.7915 0.2705 0.185 Uiso 1 1 calc R
H61A H 0.5323 0.7340 0.2781 0.185 Uiso 1 1 calc R
H61B H 0.4971 0.8005 0.2731 0.185 Uiso 1 1 calc R
C62 C 0.4145(9) 0.7283(8) 0.2184(5) 0.104(4) Uani 1 1 d U
C63 C 0.3855(10) 0.7014(8) 0.2395(5) 0.118(4) Uani 1 1 d U
H63 H 0.4116 0.7051 0.2624 0.141 Uiso 1 1 calc R
C64 C 0.3223(10) 0.6718(9) 0.2264(5) 0.121(4) Uani 1 1 d U
H64 H 0.3016 0.6578 0.2396 0.146 Uiso 1 1 calc R
C65 C 0.2859(10) 0.6619(8) 0.1897(4) 0.114(4) Uani 1 1 d U
H65 H 0.2413 0.6420 0.1797 0.136 Uiso 1 1 calc R
C66 C 0.3167(9) 0.6813(8) 0.1710(4) 0.099(4) Uani 1 1 d U
C67 C 0.8620(10) 0.6162(6) 0.2536(4) 0.186(7) Uani 1 1 d GDU
H67 H 0.8731 0.6586 0.2552 0.223 Uiso 1 1 calc R
C68 C 0.9074(7) 0.5729(8) 0.2498(4) 0.177(6) Uani 1 1 d GDU
H68 H 0.9490 0.5863 0.2489 0.212 Uiso 1 1 calc R
C69 C 0.8908(6) 0.5095(7) 0.2473(3) 0.139(5) Uani 1 1 d GU
H69 H 0.9212 0.4805 0.2448 0.167 Uiso 1 1 calc R
C70 C 0.8287(7) 0.4894(6) 0.2487(3) 0.119(5) Uani 1 1 d GDU
N37 N 0.7833(5) 0.5328(8) 0.2525(2) 0.162(8) Uani 1 1 d G
C71 C 0.7999(9) 0.5961(7) 0.2549(3) 0.170(7) Uani 1 1 d GDU
C72 C 0.7402(14) 0.7089(10) 0.2519(6) 0.191(8) Uani 1 1 d DU
H72B H 0.7383 0.7229 0.2314 0.286 Uiso 1 1 calc R
H72C H 0.7817 0.7265 0.2702 0.286 Uiso 1 1 calc R
H72A H 0.6974 0.7220 0.2531 0.286 Uiso 1 1 calc R
C73 C 0.7453(11) 0.6380(10) 0.2536(6) 0.166(5) Uani 1 1 d DU
C74 C 0.8583(14) 0.4045(13) 0.2415(6) 0.175(7) Uani 1 1 d U
C75 C 0.7913(10) 0.4278(7) 0.2413(5) 0.119(5) Uani 1 1 d DU
C76 C 0.7100(12) 0.3674(13) 0.2428(6) 0.160(6) Uani 1 1 d DU
H76 H 0.7266 0.3311 0.2372 0.192 Uiso 1 1 calc R
C77 C 0.6524(12) 0.3712(12) 0.2541(6) 0.162(5) Uani 1 1 d DU
H77 H 0.6519 0.3431 0.2697 0.194 Uiso 1 1 calc R
C78 C 0.6280(10) 0.6287(11) 0.2607(5) 0.148(5) Uani 1 1 d DU
H78 H 0.6367 0.6582 0.2773 0.178 Uiso 1 1 calc R
C79 C 0.5542(10) 0.6014(10) 0.2448(5) 0.135(5) Uani 1 1 d DU
H79 H 0.5077 0.6133 0.2297 0.162 Uiso 1 1 calc R
C80 C 0.5350(11) 0.5019(8) 0.2502(5) 0.130(5) Uani 1 1 d DU
H80 H 0.4872 0.5137 0.2373 0.156 Uiso 1 1 calc R
C81 C 0.5582(10) 0.4346(8) 0.2573(5) 0.127(4) Uani 1 1 d DU
H81 H 0.5448 0.4086 0.2700 0.153 Uiso 1 1 calc R
C82 C 1.0019(7) 1.0990(7) 0.0875(4) 0.094(4) Uani 1 1 d .
H82A H 0.9556 1.1108 0.0855 0.140 Uiso 1 1 calc R
H82C H 1.0105 1.1207 0.0711 0.140 Uiso 1 1 calc R
H82B H 1.0387 1.1097 0.1092 0.140 Uiso 1 1 calc R
C83 C 1.0033(6) 1.0288(7) 0.0822(4) 0.079(4) Uani 1 1 d .
C84 C 1.0700(7) 1.0071(7) 0.1388(3) 0.086(4) Uani 1 1 d .
H84 H 1.0831 1.0475 0.1469 0.103 Uiso 1 1 calc R
C85 C 1.0842(7) 0.9509(6) 0.1597(3) 0.077(3) Uani 1 1 d .
H85 H 1.0737 0.9456 0.1774 0.092 Uiso 1 1 calc R
C86 C 1.1331(8) 0.8474(9) 0.1659(3) 0.105(5) Uani 1 1 d .
H86 H 1.1324 0.8409 0.1860 0.126 Uiso 1 1 calc R
C87 C 1.1510(7) 0.7993(7) 0.1465(3) 0.089(4) Uani 1 1 d .
H87 H 1.1941 0.7773 0.1544 0.107 Uiso 1 1 calc R
C88 C 1.1031(7) 0.7575(5) 0.0881(4) 0.091(5) Uani 1 1 d .
H88 H 1.1454 0.7358 0.0930 0.109 Uiso 1 1 calc R
C89 C 1.0414(7) 0.7611(6) 0.0544(4) 0.096(5) Uani 1 1 d .
H89 H 1.0207 0.7273 0.0403 0.116 Uiso 1 1 calc R
C90 C 0.9766(6) 0.8492(8) 0.0175(3) 0.088(5) Uani 1 1 d .
C91 C 0.9510(8) 0.8106(8) -0.0138(3) 0.103(5) Uani 1 1 d .
H91B H 0.9603 0.7671 -0.0081 0.155 Uiso 1 1 calc R
H91C H 0.9762 0.8233 -0.0260 0.155 Uiso 1 1 calc R
H91A H 0.9001 0.8168 -0.0272 0.155 Uiso 1 1 calc R
C92 C 0.9593(6) 0.9174(7) 0.0172(3) 0.074(4) Uani 1 1 d .
C93 C 0.9166(7) 0.9516(6) -0.0154(3) 0.085(3) Uani 1 1 d DU
H93 H 0.9009 0.9348 -0.0365 0.102 Uiso 1 1 calc R
C94 C 0.9050(7) 1.0118(6) -0.0082(3) 0.079(3) Uani 1 1 d DU
H94 H 0.8759 1.0357 -0.0266 0.095 Uiso 1 1 calc R
C95 C 0.9278(6) 1.0410(7) 0.0200(3) 0.077(3) Uani 1 1 d .
H95 H 0.9170 1.0829 0.0211 0.092 Uiso 1 1 calc R
C96 C 0.9698(5) 1.0060(6) 0.0487(4) 0.078(4) Uani 1 1 d .
C97 C 0.5873(7) 1.0304(7) 0.1332(3) 0.083(4) Uani 1 1 d .
H97C H 0.5796 1.0590 0.1476 0.124 Uiso 1 1 calc R
H97B H 0.6321 1.0401 0.1330 0.124 Uiso 1 1 calc R
H97A H 0.5891 0.9884 0.1411 0.124 Uiso 1 1 calc R
C98 C 0.5275(5) 1.0359(5) 0.0991(3) 0.057(3) Uani 1 1 d .
C99 C 0.4730(7) 1.1222(5) 0.1142(3) 0.067(3) Uani 1 1 d .
H99 H 0.5029 1.1241 0.1369 0.080 Uiso 1 1 calc R
C100 C 0.4115(6) 1.1663(4) 0.0942(3) 0.054(2) Uani 1 1 d .
H10 H 0.4149 1.2097 0.0952 0.065 Uiso 1 1 calc R
C101 C 0.2878(6) 1.1715(4) 0.0517(3) 0.060(3) Uani 1 1 d .
H10A H 0.2839 1.2142 0.0545 0.072 Uiso 1 1 calc R
C102 C 0.2318(6) 1.1317(5) 0.0232(3) 0.062(3) Uani 1 1 d .
H10B H 0.1839 1.1258 0.0187 0.075 Uiso 1 1 calc R
C103 C 0.2240(6) 1.0550(5) -0.0185(3) 0.064(3) Uani 1 1 d .
H10C H 0.1772 1.0436 -0.0233 0.077 Uiso 1 1 calc R
C104 C 0.2681(7) 1.0257(5) -0.0333(3) 0.071(3) Uani 1 1 d .
H10D H 0.2524 1.0187 -0.0558 0.085 Uiso 1 1 calc R
C105 C 0.3793(7) 0.9677(5) -0.0107(3) 0.063(3) Uani 1 1 d .
C106 C 0.3634(9) 0.9297(5) -0.0399(3) 0.088(4) Uani 1 1 d .
H10E H 0.3431 0.8905 -0.0381 0.132 Uiso 1 1 calc R
H10F H 0.4071 0.9222 -0.0416 0.132 Uiso 1 1 calc R
H10G H 0.3296 0.9513 -0.0594 0.132 Uiso 1 1 calc R
C107 C 0.4495(6) 0.9583(4) 0.0188(3) 0.053(3) Uani 1 1 d .
C108 C 0.5033(8) 0.9161(5) 0.0212(4) 0.075(4) Uani 1 1 d .
H10H H 0.4958 0.8903 0.0034 0.090 Uiso 1 1 calc R
C109 C 0.5646(8) 0.9130(6) 0.0489(4) 0.082(4) Uani 1 1 d .
H10I H 0.6002 0.8854 0.0501 0.098 Uiso 1 1 calc R
C110 C 0.5771(6) 0.9489(5) 0.0757(3) 0.065(3) Uani 1 1 d .
H11 H 0.6200 0.9458 0.0952 0.079 Uiso 1 1 calc R
C111 C 0.5219(6) 0.9920(4) 0.0728(3) 0.055(3) Uani 1 1 d .
Mn1 Mn 0.64131(8) 0.60335(6) 0.08914(3) 0.0450(3) Uani 1 1 d .
Mn2 Mn 0.21310(7) 0.44535(7) 0.04961(4) 0.0491(4) Uani 1 1 d .
Mn3 Mn 0.40949(12) 0.76366(8) 0.14877(8) 0.1044(9) Uani 1 1 d .
Mn4 Mn 0.67915(7) 0.51097(8) 0.25153(3) 0.0482(4) Uani 1 1 d .
Mn5 Mn 1.04714(7) 0.88859(7) 0.09139(3) 0.0475(4) Uani 1 1 d .
Mn6 Mn 0.37548(7) 1.06427(6) 0.04126(3) 0.0423(3) Uani 1 1 d .
Mo1 Mo 0.83918(4) 0.73908(4) 0.083915(19) 0.0437(2) Uani 1 1 d .
Mo2 Mo 0.46352(4) 0.52438(3) 0.131653(17) 0.0350(2) Uani 1 1 d .
Mo3 Mo 0.29754(4) 0.99223(3) 0.128095(17) 0.0342(2) Uani 1 1 d .
N1 N 0.9461(4) 0.8585(4) 0.0928(2) 0.057(2) Uani 1 1 d .
N2 N 0.8687(5) 0.6977(5) 0.0207(2) 0.068(3) Uani 1 1 d .
N3 N 0.6892(5) 0.7684(5) 0.0154(2) 0.068(3) Uani 1 1 d .
N4 N 0.7472(5) 0.8436(5) 0.1010(3) 0.080(3) Uani 1 1 d .
N5 N 0.7500(4) 0.6157(4) 0.08868(19) 0.054(2) Uani 1 1 d .
N6 N 0.8966(7) 0.7339(5) 0.1648(3) 0.096(4) Uani 1 1 d .
N7 N 0.9928(6) 0.6597(6) 0.1157(3) 0.090(3) Uani 1 1 d .
N8 N 0.3009(4) 0.5199(4) 0.0681(2) 0.0491(19) Uani 1 1 d .
N9 N 0.4529(6) 0.3896(6) 0.1633(3) 0.089(3) Uani 1 1 d .
N10 N 0.5126(5) 0.4143(4) 0.0943(2) 0.057(2) Uani 1 1 d .
N11 N 0.5322(4) 0.5948(4) 0.08811(18) 0.0465(18) Uani 1 1 d .
N12 N 0.6216(4) 0.5296(5) 0.19671(19) 0.059(2) Uani 1 1 d .
N13 N 0.4695(5) 0.6762(4) 0.1474(3) 0.075(3) Uani 1 1 d .
N14 N 0.3757(5) 0.5412(5) 0.1763(2) 0.079(3) Uani 1 1 d .
N15 N 0.2677(5) 0.9940(6) 0.1929(2) 0.086(4) Uani 1 1 d .
N16 N 0.3392(5) 0.8449(4) 0.1455(3) 0.083(3) Uani 1 1 d .
N17 N 0.1497(4) 0.9101(4) 0.08728(18) 0.0499(19) Uani 1 1 d .
N18 N 0.1685(6) 1.0961(5) 0.0917(3) 0.085(3) Uani 1 1 d .
N19 N 0.3257(4) 0.9918(3) 0.06156(19) 0.0397(17) Uani 1 1 d .
N20 N 0.3623(5) 1.1343(4) 0.1554(2) 0.069(3) Uani 1 1 d .
N21 N 0.4757(4) 0.9806(4) 0.1704(2) 0.064(2) Uani 1 1 d .
N22 N 0.6097(4) 0.5424(4) 0.04426(18) 0.0464(19) Uani 1 1 d .
N23 N 0.6705(4) 0.5018(4) 0.1046(2) 0.0483(19) Uani 1 1 d .
N24 N 0.6868(5) 0.6006(4) 0.1462(2) 0.059(2) Uani 1 1 d .
N25 N 0.6501(5) 0.7080(4) 0.1055(2) 0.066(2) Uani 1 1 d .
N26 N 0.5822(4) 0.6624(3) 0.04219(19) 0.0480(19) Uani 1 1 d .
N27 N 0.1282(5) 0.5100(5) 0.0506(3) 0.073(3) Uani 1 1 d .
N28 N 0.1504(5) 0.4951(4) -0.0008(2) 0.066(2) Uani 1 1 d .
N29 N 0.2493(5) 0.4025(4) 0.0130(2) 0.063(2) Uani 1 1 d .
N30 N 0.3058(5) 0.3785(4) 0.0820(3) 0.067(2) Uani 1 1 d .
N31 N 0.2084(5) 0.4363(5) 0.0977(2) 0.068(3) Uani 1 1 d .
N32 N 0.3753(9) 0.7137(6) 0.1851(5) 0.132(6) Uani 1 1 d .
N33 N 0.3105(7) 0.7109(6) 0.1224(3) 0.099(3) Uani 1 1 d U
N34 N 0.3918(7) 0.7784(6) 0.0975(4) 0.106(4) Uani 1 1 d .
N35 N 0.4996(6) 0.8361(4) 0.1570(3) 0.074(3) Uani 1 1 d .
N36 N 0.4940(7) 0.7837(5) 0.2071(3) 0.108(4) Uani 1 1 d D
N38 N 0.7307(11) 0.4201(8) 0.2422(4) 0.185(10) Uani 1 1 d D
N39 N 0.5919(7) 0.5460(6) 0.2649(3) 0.101(4) Uani 1 1 d .
N40 N 0.6047(10) 0.4133(9) 0.2421(4) 0.145(4) Uani 1 1 d U
N41 N 0.6838(11) 0.6161(9) 0.2544(5) 0.160(5) Uani 1 1 d U
N42 N 0.9840(4) 0.9428(6) 0.0449(2) 0.071(3) Uani 1 1 d .
N43 N 1.0330(5) 0.9909(5) 0.1044(3) 0.074(3) Uani 1 1 d .
N44 N 1.1173(5) 0.9055(5) 0.1475(2) 0.068(3) Uani 1 1 d .
N45 N 1.0903(5) 0.7923(4) 0.1135(3) 0.071(3) Uani 1 1 d .
N46 N 1.0188(5) 0.8250(5) 0.0471(3) 0.072(3) Uani 1 1 d .
N47 N 0.4614(5) 0.9951(4) 0.0446(2) 0.054(2) Uani 1 1 d .
N48 N 0.4769(4) 1.0741(4) 0.0903(2) 0.0485(19) Uani 1 1 d .
N49 N 0.3474(4) 1.1323(3) 0.0737(2) 0.0489(19) Uani 1 1 d .
N50 N 0.2664(4) 1.1050(4) 0.0048(2) 0.0504(19) Uani 1 1 d .
N51 N 0.3388(5) 1.0097(4) -0.0072(2) 0.057(2) Uani 1 1 d .
O1 O 0.1300(4) 0.3668(4) 0.03235(19) 0.068(2) Uani 1 1 d .
O4 O 0.5517(4) 0.1990(4) 0.0641(2) 0.086(3) Uani 1 1 d .
O2 O 0.4211(3) 1.1450(3) 0.02312(16) 0.0509(16) Uani 1 1 d .
O5 O 0.8710(5) 0.9366(4) 0.1194(2) 0.085(2) Uani 1 1 d .
O3 O 0.8430(6) 0.1614(5) 0.9714(3) 0.102(3) Uani 1 1 d .
O6 O 0.2645(6) 0.8851(4) 0.0143(2) 0.103(3) 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
N1 C1 Mo1 175.0(9) . .
N2 C2 Mo1 177.0(11) . .
N3 C3 Mo1 178.5(11) . .
N4 C4 Mo1 174.4(10) . .
N5 C5 Mo1 174.7(9) . .
N6 C6 Mo1 177.5(12) . .
N7 C7 Mo1 173.5(11) . .
N8 C8 Mo2 177.1(8) . .
N9 C9 Mo2 177.6(10) . .
N10 C10 Mo2 179.0(7) . .
N11 C11 Mo2 175.5(7) . .
N12 C12 Mo2 176.1(8) . .
N13 C13 Mo2 175.1(9) . .
N14 C14 Mo2 177.6(10) . .
N15 C15 Mo3 177.7(9) . .
N16 C16 Mo3 176.6(12) . .
N17 C17 Mo3 176.7(8) . .
N18 C18 Mo3 177.1(10) . .
N19 C19 Mo3 178.1(7) . .
N20 C20 Mo3 176.6(9) . .
N21 C21 Mo3 178.4(9) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N26 C23 C36 116.9(8) . .
N26 C23 C22 121.3(10) . .
C36 C23 C22 121.7(9) . .
N26 C24 C25 108.4(9) . .
N26 C24 H24 125.8 . .
C25 C24 H24 125.8 . .
N25 C25 C24 112.5(10) . .
N25 C25 H25 123.8 . .
C24 C25 H25 123.8 . .
N25 C26 C27 110.0(10) . .
N25 C26 H26 125.0 . .
C27 C26 H26 125.0 . .
N24 C27 C26 108.7(10) . .
N24 C27 H27 125.7 . .
C26 C27 H27 125.7 . .
N24 C28 C29 109.3(8) . .
N24 C28 H28 125.4 . .
C29 C28 H28 125.4 . .
N23 C29 C28 109.7(8) . .
N23 C29 H29 125.1 . .
C28 C29 H29 125.1 . .
N23 C30 C32 115.4(10) . .
N23 C30 C31 127.3(10) . .
C32 C30 C31 117.2(10) . .
C30 C31 H31C 109.5 . .
C30 C31 H31A 109.5 . .
H31C C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31C C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N22 C32 C33 118.4(10) . .
N22 C32 C30 114.5(8) . .
C33 C32 C30 127.2(10) . .
C34 C33 C32 121.1(12) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 119.6(10) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C34 C35 C36 117.7(10) . .
C34 C35 H35 121.1 . .
C36 C35 H35 121.1 . .
N22 C36 C35 122.1(11) . .
N22 C36 C23 114.6(9) . .
C35 C36 C23 123.3(10) . .
C38 C37 H37A 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
H37C C37 H37B 109.5 . .
N28 C38 C51 116.2(11) . .
N28 C38 C37 125.8(15) . .
C51 C38 C37 118.0(14) . .
N28 C39 C40 108.9(10) . .
N28 C39 H39 125.5 . .
C40 C39 H39 125.5 . .
N29 C40 C39 111.0(10) . .
N29 C40 H40 124.5 . .
C39 C40 H40 124.5 . .
C42 C41 N29 108.1(9) . .
C42 C41 H41 126.0 . .
N29 C41 H41 126.0 . .
N30 C42 C41 112.5(9) . .
N30 C42 H42 123.8 . .
C41 C42 H42 123.8 . .
N30 C43 C44 108.4(9) . .
N30 C43 H43 125.8 . .
C44 C43 H43 125.8 . .
N31 C44 C43 107.4(10) . .
N31 C44 H44 126.3 . .
C43 C44 H44 126.3 . .
N31 C45 C47 116.1(12) . .
N31 C45 C46 124.1(16) . .
C47 C45 C46 119.8(14) . .
C45 C46 H46A 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
H46C C46 H46B 109.5 . .
N27 C47 C48 124.6(15) . .
N27 C47 C45 113.6(11) . .
C48 C47 C45 121.8(15) . .
C47 C48 C49 115.3(15) . .
C47 C48 H48 122.3 . .
C49 C48 H48 122.3 . .
C50 C49 C48 121.3(16) . .
C50 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C49 C50 C51 119.5(16) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
N27 C51 C50 118.9(15) . .
N27 C51 C38 114.6(11) . .
C50 C51 C38 126.4(15) . .
C53 C52 H52C 109.5 . .
C53 C52 H52B 109.5 . .
H52C C52 H52B 109.5 . .
C53 C52 H52A 109.5 . .
H52C C52 H52A 109.5 . .
H52B C52 H52A 109.5 . .
N33 C53 C66 112.2(14) . .
N33 C53 C52 129.7(16) . .
C66 C53 C52 118.0(15) . .
N33 C54 C55 113.9(15) . .
N33 C54 H54 123.1 . .
C55 C54 H54 123.1 . .
N34 C55 C54 111.5(14) . .
N34 C55 H55 124.2 . .
C54 C55 H55 124.2 . .
N34 C56 C57 113.1(13) . .
N34 C56 H56 123.4 . .
C57 C56 H56 123.4 . .
N35 C57 C56 110.8(11) . .
N35 C57 H57 124.6 . .
C56 C57 H57 124.6 . .
N35 C58 C59 113.7(15) . .
N35 C58 H58 123.2 . .
C59 C58 H58 123.2 . .
N36 C59 C58 107.4(14) . .
N36 C59 H59 126.3 . .
C58 C59 H59 126.3 . .
N36 C60 C61 129.2(17) . .
N36 C60 C62 108.4(15) . .
C61 C60 C62 121.6(16) . .
C60 C61 H61C 109.5 . .
C60 C61 H61A 109.5 . .
H61C C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61C C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N32 C62 C63 114.2(16) . .
N32 C62 C60 123.1(17) . .
C63 C62 C60 122.2(16) . .
C64 C63 C62 121.1(18) . .
C64 C63 H63 119.4 . .
C62 C63 H63 119.4 . .
C63 C64 C65 117.3(19) . .
C63 C64 H64 121.3 . .
C65 C64 H64 121.3 . .
C66 C65 C64 120.8(18) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
N32 C66 C65 118.1(18) . .
N32 C66 C53 118.4(17) . .
C65 C66 C53 123.3(17) . .
C68 C67 C71 120.0 . .
C68 C67 H67 120.0 . .
C71 C67 H67 120.0 . .
C69 C68 C67 120.0 . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
N37 C70 C69 120.0 . .
N37 C70 C75 107.5(12) . .
C69 C70 C75 131.7(12) . .
C70 N37 C71 120.0 . .
C70 N37 Mn4 125.3(10) . .
C71 N37 Mn4 114.6(10) . .
N37 C71 C67 120.0 . .
N37 C71 C73 116.3(17) . .
C67 C71 C73 123.0(17) . .
C73 C72 H72B 109.5 . .
C73 C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C73 C72 H72A 109.5 . .
H72B C72 H72A 109.5 . .
H72C C72 H72A 109.5 . .
N41 C73 C71 121(2) . .
N41 C73 C72 107.2(16) . .
C71 C73 C72 132(2) . .
N38 C75 C74 153.0(19) . .
N38 C75 C70 121.6(17) . .
C74 C75 C70 84.3(15) . .
N38 C76 C77 108(2) . .
N38 C76 H76 126.2 . .
C77 C76 H76 126.2 . .
N40 C77 C76 119(2) . .
N40 C77 H77 120.6 . .
C76 C77 H77 120.6 . .
N41 C78 C79 128(2) . .
N41 C78 H78 115.9 . .
C79 C78 H78 115.9 . .
N39 C79 C78 82.8(15) . .
N39 C79 H79 138.6 . .
C78 C79 H79 138.6 . .
N39 C80 C81 114.5(16) . .
N39 C80 H80 122.7 . .
C81 C80 H80 122.7 . .
N40 C81 C80 113.9(16) . .
N40 C81 H81 123.0 . .
C80 C81 H81 123.0 . .
C83 C82 H82A 109.5 . .
C83 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
H82C C82 H82B 109.5 . .
N43 C83 C96 117.8(14) . .
N43 C83 C82 124.5(14) . .
C96 C83 C82 117.6(12) . .
N43 C84 C85 110.6(11) . .
N43 C84 H84 124.7 . .
C85 C84 H84 124.7 . .
N44 C85 C84 107.3(10) . .
N44 C85 H85 126.4 . .
C84 C85 H85 126.4 . .
N44 C86 C87 107.6(10) . .
N44 C86 H86 126.2 . .
C87 C86 H86 126.2 . .
N45 C87 C86 109.8(12) . .
N45 C87 H87 125.1 . .
C86 C87 H87 125.1 . .
C89 C88 N45 113.1(11) . .
C89 C88 H88 123.5 . .
N45 C88 H88 123.5 . .
N46 C89 C88 109.0(11) . .
N46 C89 H89 125.5 . .
C88 C89 H89 125.5 . .
N46 C90 C92 115.6(10) . .
N46 C90 C91 121.6(16) . .
C92 C90 C91 122.8(14) . .
C90 C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 C91 H91A 109.5 . .
H91B C91 H91A 109.5 . .
H91C C91 H91A 109.5 . .
N42 C92 C90 115.4(11) . .
N42 C92 C93 124.1(13) . .
C90 C92 C93 120.5(13) . .
C94 C93 C92 108.0(12) . .
C94 C93 H93 126.0 . .
C92 C93 H93 126.0 . .
C95 C94 C93 131.0(14) . .
C95 C94 H94 114.5 . .
C93 C94 H94 114.5 . .
C94 C95 C96 116.6(14) . .
C94 C95 H95 121.7 . .
C96 C95 H95 121.7 . .
C95 C96 N42 118.2(14) . .
C95 C96 C83 126.5(14) . .
N42 C96 C83 115.2(10) . .
C98 C97 H97C 109.5 . .
C98 C97 H97B 109.5 . .
H97C C97 H97B 109.5 . .
C98 C97 H97A 109.5 . .
H97C C97 H97A 109.5 . .
H97B C97 H97A 109.5 . .
N48 C98 C111 114.4(10) . .
N48 C98 C97 125.0(11) . .
C111 C98 C97 120.5(10) . .
C100 C99 N48 107.5(8) . .
C100 C99 H99 126.2 . .
N48 C99 H99 126.2 . .
N49 C100 C99 110.9(8) . .
N49 C100 H10 124.5 . .
C99 C100 H10 124.5 . .
N49 C101 C102 109.8(8) . .
N49 C101 H10A 125.1 . .
C102 C101 H10A 125.1 . .
N50 C102 C101 108.3(8) . .
N50 C102 H10B 125.8 . .
C101 C102 H10B 125.8 . .
N50 C103 C104 109.5(9) . .
N50 C103 H10C 125.3 . .
C104 C103 H10C 125.3 . .
N51 C104 C103 109.7(9) . .
N51 C104 H10D 125.2 . .
C103 C104 H10D 125.2 . .
N51 C105 C106 127.5(13) . .
N51 C105 C107 114.6(9) . .
C106 C105 C107 117.9(11) . .
C105 C106 H10E 109.5 . .
C105 C106 H10F 109.5 . .
H10E C106 H10F 109.5 . .
C105 C106 H10G 109.5 . .
H10E C106 H10G 109.5 . .
H10F C106 H10G 109.5 . .
N47 C107 C108 119.1(12) . .
N47 C107 C105 115.1(9) . .
C108 C107 C105 125.7(10) . .
C109 C108 C107 119.8(12) . .
C109 C108 H10H 120.1 . .
C107 C108 H10H 120.1 . .
C108 C109 C110 122.0(12) . .
C108 C109 H10I 119.0 . .
C110 C109 H10I 119.0 . .
C109 C110 C111 117.6(12) . .
C109 C110 H11 121.2 . .
C111 C110 H11 121.2 . .
N47 C111 C110 119.5(10) . .
N47 C111 C98 115.8(9) . .
C110 C111 C98 124.7(11) . .
N22 Mn1 N11 93.3(3) . .
N22 Mn1 N23 69.7(3) . .
N11 Mn1 N23 93.1(3) . .
N22 Mn1 N5 86.7(3) . .
N11 Mn1 N5 177.5(3) . .
N23 Mn1 N5 89.2(3) . .
N22 Mn1 N26 70.6(3) . .
N11 Mn1 N26 85.1(3) . .
N23 Mn1 N26 140.0(3) . .
N5 Mn1 N26 92.5(3) . .
N22 Mn1 N24 143.0(3) . .
N11 Mn1 N24 85.3(3) . .
N23 Mn1 N24 73.5(3) . .
N5 Mn1 N24 96.3(3) . .
N26 Mn1 N24 145.5(3) . .
N22 Mn1 N25 142.2(3) . .
N11 Mn1 N25 91.0(3) . .
N23 Mn1 N25 147.6(3) . .
N5 Mn1 N25 87.5(3) . .
N26 Mn1 N25 72.4(3) . .
N24 Mn1 N25 74.8(3) . .
N31 Mn2 N27 69.5(4) . .
N31 Mn2 O1 84.7(3) . .
N27 Mn2 O1 88.8(3) . .
N31 Mn2 N8 94.9(3) . .
N27 Mn2 N8 94.0(3) . .
O1 Mn2 N8 176.9(3) . .
N31 Mn2 N29 147.4(4) . .
N27 Mn2 N29 140.7(4) . .
O1 Mn2 N29 84.6(3) . .
N8 Mn2 N29 94.1(3) . .
N31 Mn2 N28 138.4(4) . .
N27 Mn2 N28 69.1(4) . .
O1 Mn2 N28 90.1(3) . .
N8 Mn2 N28 92.3(3) . .
N29 Mn2 N28 72.2(4) . .
N31 Mn2 N30 74.0(4) . .
N27 Mn2 N30 143.2(4) . .
O1 Mn2 N30 92.7(3) . .
N8 Mn2 N30 84.2(3) . .
N29 Mn2 N30 75.9(4) . .
N28 Mn2 N30 147.6(4) . .
N33 Mn3 N34 80.4(5) . .
N33 Mn3 N16 86.5(4) . .
N34 Mn3 N16 91.6(4) . .
N33 Mn3 N13 87.3(4) . .
N34 Mn3 N13 85.3(4) . .
N16 Mn3 N13 173.5(5) . .
N33 Mn3 N32 68.3(6) . .
N34 Mn3 N32 148.5(6) . .
N16 Mn3 N32 90.1(4) . .
N13 Mn3 N32 89.5(4) . .
N33 Mn3 N35 158.2(5) . .
N34 Mn3 N35 79.0(4) . .
N16 Mn3 N35 87.1(4) . .
N13 Mn3 N35 98.0(4) . .
N32 Mn3 N35 132.5(6) . .
N33 Mn3 N36 136.0(5) . .
N34 Mn3 N36 143.5(5) . .
N16 Mn3 N36 93.6(4) . .
N13 Mn3 N36 92.3(4) . .
N32 Mn3 N36 67.7(6) . .
N35 Mn3 N36 65.3(4) . .
N37 Mn4 N12 90.5(3) . .
N37 Mn4 N41 76.8(7) . .
N12 Mn4 N41 82.7(6) . .
N37 Mn4 N15 91.9(3) . 2_645
N12 Mn4 N15 177.1(3) . 2_645
N41 Mn4 N15 96.3(6) . 2_645
N37 Mn4 N39 145.2(6) . .
N12 Mn4 N39 98.4(4) . .
N41 Mn4 N39 71.2(6) . .
N15 Mn4 N39 78.7(4) 2_645 .
N37 Mn4 N38 69.6(6) . .
N12 Mn4 N38 90.3(5) . .
N41 Mn4 N38 145.6(7) . .
N15 Mn4 N38 92.0(5) 2_645 .
N39 Mn4 N38 143.3(6) . .
N37 Mn4 N40 134.8(6) . .
N12 Mn4 N40 89.0(5) . .
N41 Mn4 N40 147.6(7) . .
N15 Mn4 N40 90.4(5) 2_645 .
N39 Mn4 N40 79.3(6) . .
N38 Mn4 N40 65.2(7) . .
N1 Mn5 N42 91.1(3) . .
N1 Mn5 N46 89.1(3) . .
N42 Mn5 N46 70.9(4) . .
N1 Mn5 N17 174.2(3) . 1_655
N42 Mn5 N17 89.4(3) . 1_655
N46 Mn5 N17 85.7(3) . 1_655
N1 Mn5 N45 85.2(3) . .
N42 Mn5 N45 145.6(4) . .
N46 Mn5 N45 74.9(4) . .
N17 Mn5 N45 91.2(3) 1_655 .
N1 Mn5 N44 98.4(3) . .
N42 Mn5 N44 139.6(4) . .
N46 Mn5 N44 147.8(4) . .
N17 Mn5 N44 84.9(3) 1_655 .
N45 Mn5 N44 74.6(4) . .
N1 Mn5 N43 92.0(3) . .
N42 Mn5 N43 70.2(4) . .
N46 Mn5 N43 141.1(4) . .
N17 Mn5 N43 93.6(3) 1_655 .
N45 Mn5 N43 143.9(4) . .
N44 Mn5 N43 70.3(4) . .
N48 Mn6 N47 69.0(3) . .
N48 Mn6 N19 93.4(3) . .
N47 Mn6 N19 91.2(3) . .
N48 Mn6 N50 147.8(3) . .
N47 Mn6 N50 142.1(3) . .
N19 Mn6 N50 93.7(3) . .
N48 Mn6 N51 137.8(3) . .
N47 Mn6 N51 69.0(3) . .
N19 Mn6 N51 91.5(3) . .
N50 Mn6 N51 73.3(3) . .
N48 Mn6 O2 85.9(3) . .
N47 Mn6 O2 94.1(2) . .
N19 Mn6 O2 174.1(2) . .
N50 Mn6 O2 83.9(3) . .
N51 Mn6 O2 92.9(2) . .
N48 Mn6 N49 73.4(3) . .
N47 Mn6 N49 141.5(3) . .
N19 Mn6 N49 83.0(2) . .
N50 Mn6 N49 76.4(3) . .
N51 Mn6 N49 148.8(3) . .
O2 Mn6 N49 91.2(2) . .
C4 Mo1 C5 96.8(4) . .
C4 Mo1 C1 84.6(4) . .
C5 Mo1 C1 172.6(3) . .
C4 Mo1 C3 71.8(4) . .
C5 Mo1 C3 83.8(3) . .
C1 Mo1 C3 103.6(3) . .
C4 Mo1 C7 145.0(4) . .
C5 Mo1 C7 88.3(4) . .
C1 Mo1 C7 86.4(4) . .
C3 Mo1 C7 143.1(4) . .
C4 Mo1 C2 140.2(5) . .
C5 Mo1 C2 98.1(4) . .
C1 Mo1 C2 85.2(3) . .
C3 Mo1 C2 73.5(4) . .
C7 Mo1 C2 72.2(4) . .
C4 Mo1 C6 72.9(4) . .
C5 Mo1 C6 82.4(4) . .
C1 Mo1 C6 91.1(4) . .
C3 Mo1 C6 140.0(4) . .
C7 Mo1 C6 73.6(4) . .
C2 Mo1 C6 145.7(4) . .
C12 Mo2 C11 90.4(3) . .
C12 Mo2 C14 94.4(3) . .
C11 Mo2 C14 145.2(4) . .
C12 Mo2 C13 84.0(3) . .
C11 Mo2 C13 72.6(3) . .
C14 Mo2 C13 73.7(4) . .
C12 Mo2 C9 83.5(3) . .
C11 Mo2 C9 143.8(4) . .
C14 Mo2 C9 71.0(4) . .
C13 Mo2 C9 141.3(4) . .
C12 Mo2 C10 92.2(3) . .
C11 Mo2 C10 72.7(3) . .
C14 Mo2 C10 141.3(4) . .
C13 Mo2 C10 145.1(3) . .
C9 Mo2 C10 71.9(4) . .
C12 Mo2 C8 178.9(3) . .
C11 Mo2 C8 90.3(3) . .
C14 Mo2 C8 84.5(3) . .
C13 Mo2 C8 95.4(3) . .
C9 Mo2 C8 96.4(3) . .
C10 Mo2 C8 88.8(3) . .
C15 Mo3 C16 86.2(4) . .
C15 Mo3 C17 90.3(3) . .
C16 Mo3 C17 71.3(4) . .
C15 Mo3 C19 178.6(3) . .
C16 Mo3 C19 93.4(4) . .
C17 Mo3 C19 88.3(3) . .
C15 Mo3 C18 90.5(4) . .
C16 Mo3 C18 145.3(4) . .
C17 Mo3 C18 74.2(4) . .
C19 Mo3 C18 89.2(3) . .
C15 Mo3 C20 84.2(4) . .
C16 Mo3 C20 141.7(4) . .
C17 Mo3 C20 145.5(4) . .
C19 Mo3 C20 96.9(3) . .
C18 Mo3 C20 71.9(4) . .
C15 Mo3 C21 95.8(3) . .
C16 Mo3 C21 72.6(3) . .
C17 Mo3 C21 142.8(3) . .
C19 Mo3 C21 85.3(3) . .
C18 Mo3 C21 142.1(4) . .
C20 Mo3 C21 71.7(4) . .
C1 N1 Mn5 145.1(8) . .
C5 N5 Mn1 135.7(8) . .
C8 N8 Mn2 134.3(7) . .
C11 N11 Mn1 139.9(7) . .
C12 N12 Mn4 144.6(7) . .
C13 N13 Mn3 145.2(8) . .
C15 N15 Mn4 144.6(7) . 2_655
C16 N16 Mn3 150.0(9) . .
C17 N17 Mn5 139.5(7) . 1_455
C19 N19 Mn6 132.8(6) . .
C36 N22 C32 121.1(9) . .
C36 N22 Mn1 119.6(7) . .
C32 N22 Mn1 119.2(6) . .
C30 N23 C29 123.8(9) . .
C30 N23 Mn1 121.1(7) . .
C29 N23 Mn1 115.1(6) . .
C28 N24 C27 115.1(9) . .
C28 N24 Mn1 109.5(6) . .
C27 N24 Mn1 109.2(6) . .
C25 N25 C26 116.0(10) . .
C25 N25 Mn1 108.2(7) . .
C26 N25 Mn1 109.9(7) . .
C23 N26 C24 123.5(9) . .
C23 N26 Mn1 118.1(6) . .
C24 N26 Mn1 118.2(6) . .
C47 N27 C51 120.3(12) . .
C47 N27 Mn2 119.3(9) . .
C51 N27 Mn2 120.5(9) . .
C38 N28 C39 124.4(12) . .
C38 N28 Mn2 119.5(9) . .
C39 N28 Mn2 116.0(9) . .
C40 N29 C41 116.8(9) . .
C40 N29 Mn2 107.6(7) . .
C41 N29 Mn2 107.2(8) . .
C42 N30 C43 116.0(9) . .
C42 N30 Mn2 107.0(8) . .
C43 N30 Mn2 106.2(7) . .
C45 N31 C44 121.7(12) . .
C45 N31 Mn2 121.0(10) . .
C44 N31 Mn2 116.6(8) . .
C66 N32 C62 127.9(17) . .
C66 N32 Mn3 114.9(15) . .
C62 N32 Mn3 116.6(13) . .
C53 N33 C54 124.2(14) . .
C53 N33 Mn3 123.7(11) . .
C54 N33 Mn3 109.4(10) . .
C55 N34 C56 123.8(13) . .
C55 N34 Mn3 107.1(11) . .
C56 N34 Mn3 109.6(9) . .
C58 N35 C57 117.3(12) . .
C58 N35 Mn3 114.9(9) . .
C57 N35 Mn3 107.3(8) . .
C60 N36 C59 117.6(15) . .
C60 N36 Mn3 122.7(11) . .
C59 N36 Mn3 119.7(10) . .
C76 N38 C75 118.7(19) . .
C76 N38 Mn4 124.8(16) . .
C75 N38 Mn4 115.7(14) . .
C80 N39 C79 98.5(13) . .
C80 N39 Mn4 104.7(11) . .
C79 N39 Mn4 111.1(9) . .
C77 N40 C81 124.3(19) . .
C77 N40 Mn4 102.4(16) . .
C81 N40 Mn4 98.5(12) . .
C78 N41 C73 147(2) . .
C78 N41 Mn4 101.1(15) . .
C73 N41 Mn4 110.7(14) . .
C92 N42 C96 121.9(11) . .
C92 N42 Mn5 121.3(10) . .
C96 N42 Mn5 116.6(8) . .
C83 N43 C84 123.8(13) . .
C83 N43 Mn5 119.6(11) . .
C84 N43 Mn5 116.0(8) . .
C85 N44 C86 112.4(10) . .
C85 N44 Mn5 110.7(7) . .
C86 N44 Mn5 111.2(8) . .
C87 N45 C88 117.7(11) . .
C87 N45 Mn5 109.9(8) . .
C88 N45 Mn5 106.6(7) . .
C90 N46 C89 126.8(12) . .
C90 N46 Mn5 116.5(9) . .
C89 N46 Mn5 116.3(9) . .
C111 N47 C107 122.0(9) . .
C111 N47 Mn6 118.1(7) . .
C107 N47 Mn6 119.9(8) . .
C98 N48 C99 121.8(9) . .
C98 N48 Mn6 121.7(7) . .
C99 N48 Mn6 115.5(7) . .
C100 N49 C101 113.9(7) . .
C100 N49 Mn6 107.5(5) . .
C101 N49 Mn6 108.2(6) . .
C102 N50 C103 113.9(8) . .
C102 N50 Mn6 109.1(6) . .
C103 N50 Mn6 108.4(6) . .
C105 N51 C104 122.8(10) . .
C105 N51 Mn6 121.4(8) . .
C104 N51 Mn6 115.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.143(11) .
C1 Mo1 2.149(10) .
C2 N2 1.153(12) .
C2 Mo1 2.160(11) .
C3 N3 1.150(13) .
C3 Mo1 2.159(12) .
C4 N4 1.136(13) .
C4 Mo1 2.124(11) .
C5 N5 1.156(11) .
C5 Mo1 2.135(10) .
C6 N6 1.130(14) .
C6 Mo1 2.169(12) .
C7 N7 1.162(14) .
C7 Mo1 2.159(13) .
C8 N8 1.127(11) .
C8 Mo2 2.171(9) .
C9 N9 1.121(13) .
C9 Mo2 2.150(9) .
C10 N10 1.164(12) .
C10 Mo2 2.155(10) .
C11 N11 1.149(11) .
C11 Mo2 2.135(10) .
C12 N12 1.139(11) .
C12 Mo2 2.132(8) .
C13 N13 1.168(13) .
C13 Mo2 2.148(11) .
C14 N14 1.167(13) .
C14 Mo2 2.139(10) .
C15 N15 1.136(11) .
C15 Mo3 2.131(9) .
C16 N16 1.135(13) .
C16 Mo3 2.131(12) .
C17 N17 1.145(11) .
C17 Mo3 2.142(9) .
C18 N18 1.129(13) .
C18 Mo3 2.164(12) .
C19 N19 1.167(10) .
C19 Mo3 2.155(8) .
C20 N20 1.155(12) .
C20 Mo3 2.169(10) .
C21 N21 1.151(12) .
C21 Mo3 2.170(10) .
C22 C23 1.514(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N26 1.274(11) .
C23 C36 1.497(15) .
C24 N26 1.431(13) .
C24 C25 1.541(16) .
C24 H24 0.9300 .
C25 N25 1.422(15) .
C25 H25 0.9300 .
C26 N25 1.427(14) .
C26 C27 1.526(18) .
C26 H26 0.9300 .
C27 N24 1.447(14) .
C27 H27 0.9300 .
C28 N24 1.442(14) .
C28 C29 1.516(15) .
C28 H28 0.9300 .
C29 N23 1.463(13) .
C29 H29 0.9300 .
C30 N23 1.257(13) .
C30 C32 1.485(14) .
C30 C31 1.485(15) .
C31 H31C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C32 N22 1.344(12) .
C32 C33 1.396(13) .
C33 C34 1.341(16) .
C33 H33 0.9300 .
C34 C35 1.374(16) .
C34 H34 0.9300 .
C35 C36 1.393(15) .
C35 H35 0.9300 .
C36 N22 1.308(12) .
C37 C38 1.477(18) .
C37 H37A 0.9600 .
C37 H37C 0.9600 .
C37 H37B 0.9600 .
C38 N28 1.308(16) .
C38 C51 1.454(19) .
C39 N28 1.438(16) .
C39 C40 1.473(19) .
C39 H39 0.9300 .
C40 N29 1.453(15) .
C40 H40 0.9300 .
C41 C42 1.443(19) .
C41 N29 1.480(15) .
C41 H41 0.9300 .
C42 N30 1.436(16) .
C42 H42 0.9300 .
C43 N30 1.488(15) .
C43 C44 1.509(19) .
C43 H43 0.9300 .
C44 N31 1.481(16) .
C44 H44 0.9300 .
C45 N31 1.261(16) .
C45 C47 1.48(2) .
C45 C46 1.534(19) .
C46 H46A 0.9600 .
C46 H46C 0.9600 .
C46 H46B 0.9600 .
C47 N27 1.319(16) .
C47 C48 1.373(17) .
C48 C49 1.40(2) .
C48 H48 0.9300 .
C49 C50 1.355(10) .
C49 H49 0.9300 .
C50 C51 1.408(18) .
C50 H50 0.9300 .
C51 N27 1.347(17) .
C52 C53 1.439(19) .
C52 H52C 0.9600 .
C52 H52B 0.9600 .
C52 H52A 0.9600 .
C53 N33 1.287(17) .
C53 C66 1.40(2) .
C54 N33 1.418(19) .
C54 C55 1.52(2) .
C54 H54 0.9300 .
C55 N34 1.412(19) .
C55 H55 0.9300 .
C56 N34 1.474(19) .
C56 C57 1.50(2) .
C56 H56 0.9300 .
C57 N35 1.499(16) .
C57 H57 0.9300 .
C58 N35 1.390(19) .
C58 C59 1.43(2) .
C58 H58 0.9300 .
C59 N36 1.410(9) .
C59 H59 0.9300 .
C60 N36 1.332(18) .
C60 C61 1.40(2) .
C60 C62 1.47(2) .
C61 H61C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C62 N32 1.39(2) .
C62 C63 1.46(2) .
C63 C64 1.33(2) .
C63 H63 0.9300 .
C64 C65 1.49(2) .
C64 H64 0.9300 .
C65 C66 1.34(2) .
C65 H65 0.9300 .
C66 N32 1.29(2) .
C67 C68 1.3900 .
C67 C71 1.3900 .
C67 H67 0.9300 .
C68 C69 1.3900 .
C68 H68 0.9300 .
C69 C70 1.3900 .
C69 H69 0.9300 .
C70 N37 1.3900 .
C70 C75 1.489(10) .
N37 C71 1.3900 .
N37 Mn4 2.199(10) .
C71 C73 1.427(10) .
C72 C73 1.518(10) .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C72 H72A 0.9600 .
C73 N41 1.38(3) .
C74 C75 1.48(3) .
C75 N38 1.293(10) .
C76 N38 1.21(3) .
C76 C77 1.509(10) .
C76 H76 0.9300 .
C77 N40 1.26(3) .
C77 H77 0.9300 .
C78 N41 1.35(2) .
C78 C79 1.486(10) .
C78 H78 0.9300 .
C79 N39 1.48(2) .
C79 H79 0.9300 .
C80 N39 1.42(2) .
C80 C81 1.506(10) .
C80 H80 0.9300 .
C81 N40 1.49(2) .
C81 H81 0.9300 .
C82 C83 1.52(2) .
C82 H82A 0.9600 .
C82 H82C 0.9600 .
C82 H82B 0.9600 .
C83 N43 1.217(15) .
C83 C96 1.437(19) .
C84 N43 1.431(16) .
C84 C85 1.472(19) .
C84 H84 0.9300 .
C85 N44 1.438(16) .
C85 H85 0.9300 .
C86 N44 1.448(18) .
C86 C87 1.50(2) .
C86 H86 0.9300 .
C87 N45 1.460(16) .
C87 H87 0.9300 .
C88 C89 1.48(2) .
C88 N45 1.489(17) .
C88 H88 0.9300 .
C89 N46 1.433(17) .
C89 H89 0.9300 .
C90 N46 1.329(17) .
C90 C92 1.50(2) .
C90 C91 1.510(17) .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C91 H91A 0.9600 .
C92 N42 1.242(16) .
C92 C93 1.519(18) .
C93 C94 1.376(9) .
C93 H93 0.9300 .
C94 C95 1.300(17) .
C94 H94 0.9300 .
C95 C96 1.407(16) .
C95 H95 0.9300 .
C96 N42 1.411(17) .
C97 C98 1.481(16) .
C97 H97C 0.9600 .
C97 H97B 0.9600 .
C97 H97A 0.9600 .
C98 N48 1.246(13) .
C98 C111 1.480(15) .
C99 C100 1.514(15) .
C99 N48 1.520(12) .
C99 H99 0.9300 .
C100 N49 1.430(12) .
C100 H10 0.9300 .
C101 N49 1.451(13) .
C101 C102 1.542(15) .
C101 H10A 0.9300 .
C102 N50 1.445(13) .
C102 H10B 0.9300 .
C103 N50 1.478(13) .
C103 C104 1.499(16) .
C103 H10C 0.9300 .
C104 N51 1.446(15) .
C104 H10D 0.9300 .
C105 N51 1.292(14) .
C105 C106 1.456(15) .
C105 C107 1.478(17) .
C106 H10E 0.9600 .
C106 H10F 0.9600 .
C106 H10G 0.9600 .
C107 N47 1.334(12) .
C107 C108 1.403(16) .
C108 C109 1.323(19) .
C108 H10H 0.9300 .
C109 C110 1.355(18) .
C109 H10I 0.9300 .
C110 C111 1.432(14) .
C110 H11 0.9300 .
C111 N47 1.325(14) .
Mn1 N22 2.245(8) .
Mn1 N11 2.259(8) .
Mn1 N23 2.277(8) .
Mn1 N5 2.289(8) .
Mn1 N26 2.290(8) .
Mn1 N24 2.311(8) .
Mn1 N25 2.337(9) .
Mn2 N31 2.232(10) .
Mn2 N27 2.262(10) .
Mn2 O1 2.278(7) .
Mn2 N8 2.279(8) .
Mn2 N29 2.301(9) .
Mn2 N28 2.307(10) .
Mn2 N30 2.311(9) .
Mn3 N33 2.170(13) .
Mn3 N34 2.200(15) .
Mn3 N16 2.232(9) .
Mn3 N13 2.265(9) .
Mn3 N32 2.327(15) .
Mn3 N35 2.329(10) .
Mn3 N36 2.454(15) .
Mn4 N12 2.246(8) .
Mn4 N41 2.25(2) .
Mn4 N15 2.268(8) 2_645
Mn4 N39 2.288(12) .
Mn4 N38 2.349(18) .
Mn4 N40 2.518(18) .
Mn5 N1 2.229(8) .
Mn5 N42 2.232(9) .
Mn5 N46 2.266(10) .
Mn5 N17 2.275(8) 1_655
Mn5 N45 2.286(9) .
Mn5 N44 2.309(9) .
Mn5 N43 2.318(11) .
Mn6 N48 2.272(8) .
Mn6 N47 2.273(8) .
Mn6 N19 2.277(7) .
Mn6 N50 2.285(8) .
Mn6 N51 2.287(8) .
Mn6 O2 2.296(6) .
Mn6 N49 2.322(7) .
N15 Mn4 2.268(8) 2_655
N17 Mn5 2.274(8) 1_455
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
N26 C24 C25 N25 44.6(13) . .
N25 C26 C27 N24 -59.8(14) . .
N24 C28 C29 N23 50.4(11) . .
N23 C30 C32 N22 -3.2(12) . .
C31 C30 C32 N22 174.5(8) . .
N23 C30 C32 C33 176.9(9) . .
C31 C30 C32 C33 -5.4(14) . .
N22 C32 C33 C34 -3.1(13) . .
C30 C32 C33 C34 176.8(9) . .
C32 C33 C34 C35 2.9(15) . .
C33 C34 C35 C36 -1.3(14) . .
C34 C35 C36 N22 -0.1(14) . .
C34 C35 C36 C23 -179.3(9) . .
N26 C23 C36 N22 0.8(12) . .
C22 C23 C36 N22 -178.2(8) . .
N26 C23 C36 C35 -179.9(8) . .
C22 C23 C36 C35 1.0(14) . .
N28 C39 C40 N29 50.0(13) . .
N29 C41 C42 N30 -63.0(12) . .
N30 C43 C44 N31 53.3(12) . .
N31 C45 C47 N27 -4.2(15) . .
C46 C45 C47 N27 173.1(12) . .
N31 C45 C47 C48 175.6(11) . .
C46 C45 C47 C48 -7.2(19) . .
N27 C47 C48 C49 0.8(18) . .
C45 C47 C48 C49 -178.9(11) . .
C47 C48 C49 C50 -1(2) . .
C48 C49 C50 C51 0(2) . .
C49 C50 C51 N27 1.4(18) . .
C49 C50 C51 C38 177.7(12) . .
N28 C38 C51 N27 -2.8(14) . .
C37 C38 C51 N27 174.7(10) . .
N28 C38 C51 C50 -179.2(11) . .
C37 C38 C51 C50 -1.7(17) . .
N33 C54 C55 N34 48.2(18) . .
N34 C56 C57 N35 -52.1(15) . .
N35 C58 C59 N36 41.1(18) . .
N36 C60 C62 N32 12(2) . .
C61 C60 C62 N32 -177.3(15) . .
N36 C60 C62 C63 -175.9(15) . .
C61 C60 C62 C63 -5(3) . .
N32 C62 C63 C64 -7(3) . .
C60 C62 C63 C64 -179.7(17) . .
C62 C63 C64 C65 6(3) . .
C63 C64 C65 C66 1(3) . .
C64 C65 C66 N32 -6(3) . .
C64 C65 C66 C53 178.7(15) . .
N33 C53 C66 N32 -17(2) . .
C52 C53 C66 N32 161.8(14) . .
N33 C53 C66 C65 158.6(16) . .
C52 C53 C66 C65 -23(2) . .
C71 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 N37 0.0 . .
C68 C69 C70 C75 168.4(16) . .
C69 C70 N37 C71 0.0 . .
C75 C70 N37 C71 -171.0(12) . .
C69 C70 N37 Mn4 175.3(8) . .
C75 C70 N37 Mn4 4.3(12) . .
C70 N37 C71 C67 0.0 . .
Mn4 N37 C71 C67 -175.8(7) . .
C70 N37 C71 C73 170.6(16) . .
Mn4 N37 C71 C73 -5.2(16) . .
C68 C67 C71 N37 0.0 . .
C68 C67 C71 C73 -170.0(17) . .
N37 C71 C73 N41 8(3) . .
C67 C71 C73 N41 178.6(17) . .
N37 C71 C73 C72 -173(2) . .
C67 C71 C73 C72 -2(4) . .
N37 C70 C75 N38 -6(2) . .
C69 C70 C75 N38 -175.6(14) . .
N37 C70 C75 C74 -177.7(13) . .
C69 C70 C75 C74 12.7(19) . .
N38 C76 C77 N40 44(3) . .
N41 C78 C79 N39 74(3) . .
N39 C80 C81 N40 -67(2) . .
N43 C84 C85 N44 50.3(13) . .
N44 C86 C87 N45 -58.6(14) . .
N45 C88 C89 N46 48.1(14) . .
N46 C90 C92 N42 -2.9(14) . .
C91 C90 C92 N42 179.8(10) . .
N46 C90 C92 C93 175.1(9) . .
C91 C90 C92 C93 -2.2(16) . .
N42 C92 C93 C94 -5.8(15) . .
C90 C92 C93 C94 176.4(10) . .
C92 C93 C94 C95 4.8(18) . .
C93 C94 C95 C96 -2(2) . .
C94 C95 C96 N42 0.3(15) . .
C94 C95 C96 C83 177.2(11) . .
N43 C83 C96 C95 174.4(11) . .
C82 C83 C96 C95 -8.3(17) . .
N43 C83 C96 N42 -8.6(15) . .
C82 C83 C96 N42 168.7(10) . .
N48 C99 C100 N49 49.6(11) . .
N49 C101 C102 N50 -60.8(10) . .
N50 C103 C104 N51 49.2(11) . .
N51 C105 C107 N47 -0.8(12) . .
C106 C105 C107 N47 179.1(8) . .
N51 C105 C107 C108 -179.3(9) . .
C106 C105 C107 C108 0.6(14) . .
N47 C107 C108 C109 0.3(15) . .
C105 C107 C108 C109 178.7(10) . .
C107 C108 C109 C110 1.2(17) . .
C108 C109 C110 C111 -1.4(16) . .
C109 C110 C111 N47 0.1(14) . .
C109 C110 C111 C98 -178.1(9) . .
N48 C98 C111 N47 -5.9(12) . .
C97 C98 C111 N47 170.9(9) . .
N48 C98 C111 C110 172.3(9) . .
C97 C98 C111 C110 -10.9(15) . .
C70 N37 Mn4 N12 -91.8(7) . .
C71 N37 Mn4 N12 83.7(6) . .
C70 N37 Mn4 N41 -174.2(9) . .
C71 N37 Mn4 N41 1.3(8) . .
C70 N37 Mn4 N15 89.7(7) . 2_645
C71 N37 Mn4 N15 -94.7(7) . 2_645
C70 N37 Mn4 N39 162.5(8) . .
C71 N37 Mn4 N39 -21.9(10) . .
C70 N37 Mn4 N38 -1.7(8) . .
C71 N37 Mn4 N38 173.9(8) . .
C70 N37 Mn4 N40 -2.8(10) . .
C71 N37 Mn4 N40 172.8(8) . .
N4 C4 Mo1 C5 176(100) . .
N4 C4 Mo1 C1 4(12) . .
N4 C4 Mo1 C3 -103(12) . .
N4 C4 Mo1 C7 80(12) . .
N4 C4 Mo1 C2 -72(12) . .
N4 C4 Mo1 C6 97(12) . .
N5 C5 Mo1 C4 -26(9) . .
N5 C5 Mo1 C1 75(10) . .
N5 C5 Mo1 C3 -96(9) . .
N5 C5 Mo1 C7 120(9) . .
N5 C5 Mo1 C2 -169(9) . .
N5 C5 Mo1 C6 46(9) . .
N1 C1 Mo1 C4 100(10) . .
N1 C1 Mo1 C5 -2(12) . .
N1 C1 Mo1 C3 170(10) . .
N1 C1 Mo1 C7 -46(10) . .
N1 C1 Mo1 C2 -119(10) . .
N1 C1 Mo1 C6 27(10) . .
N3 C3 Mo1 C4 -21(33) . .
N3 C3 Mo1 C5 79(34) . .
N3 C3 Mo1 C1 -100(34) . .
N3 C3 Mo1 C7 157(33) . .
N3 C3 Mo1 C2 179(100) . .
N3 C3 Mo1 C6 8(34) . .
N7 C7 Mo1 C4 -64(9) . .
N7 C7 Mo1 C5 -163(9) . .
N7 C7 Mo1 C1 12(9) . .
N7 C7 Mo1 C3 120(8) . .
N7 C7 Mo1 C2 98(9) . .
N7 C7 Mo1 C6 -80(9) . .
N2 C2 Mo1 C4 -13(17) . .
N2 C2 Mo1 C5 98(16) . .
N2 C2 Mo1 C1 -89(16) . .
N2 C2 Mo1 C3 17(16) . .
N2 C2 Mo1 C7 -177(100) . .
N2 C2 Mo1 C6 -174(100) . .
N6 C6 Mo1 C4 104(28) . .
N6 C6 Mo1 C5 5(28) . .
N6 C6 Mo1 C1 -172(28) . .
N6 C6 Mo1 C3 75(28) . .
N6 C6 Mo1 C7 -86(28) . .
N6 C6 Mo1 C2 -89(28) . .
N12 C12 Mo2 C11 117(12) . .
N12 C12 Mo2 C14 -29(12) . .
N12 C12 Mo2 C13 44(12) . .
N12 C12 Mo2 C9 -99(12) . .
N12 C12 Mo2 C10 -171(12) . .
N12 C12 Mo2 C8 -14(25) . .
N11 C11 Mo2 C12 -1(10) . .
N11 C11 Mo2 C14 98(10) . .
N11 C11 Mo2 C13 83(10) . .
N11 C11 Mo2 C9 -80(10) . .
N11 C11 Mo2 C10 -93(10) . .
N11 C11 Mo2 C8 178(100) . .
N14 C14 Mo2 C12 -88(21) . .
N14 C14 Mo2 C11 175(100) . .
N14 C14 Mo2 C13 -170(100) . .
N14 C14 Mo2 C9 -6(21) . .
N14 C14 Mo2 C10 12(21) . .
N14 C14 Mo2 C8 93(21) . .
N13 C13 Mo2 C12 5(10) . .
N13 C13 Mo2 C11 -87(10) . .
N13 C13 Mo2 C14 102(10) . .
N13 C13 Mo2 C9 77(10) . .
N13 C13 Mo2 C10 -80(10) . .
N13 C13 Mo2 C8 -176(100) . .
N9 C9 Mo2 C12 7(28) . .
N9 C9 Mo2 C11 89(28) . .
N9 C9 Mo2 C14 -90(28) . .
N9 C9 Mo2 C13 -65(28) . .
N9 C9 Mo2 C10 101(28) . .
N9 C9 Mo2 C8 -172(100) . .
N10 C10 Mo2 C12 -129(49) . .
N10 C10 Mo2 C11 -39(49) . .
N10 C10 Mo2 C14 131(49) . .
N10 C10 Mo2 C13 -46(49) . .
N10 C10 Mo2 C9 149(49) . .
N10 C10 Mo2 C8 52(49) . .
N8 C8 Mo2 C12 -95(25) . .
N8 C8 Mo2 C11 135(17) . .
N8 C8 Mo2 C14 -79(17) . .
N8 C8 Mo2 C13 -152(17) . .
N8 C8 Mo2 C9 -9(17) . .
N8 C8 Mo2 C10 63(17) . .
N15 C15 Mo3 C16 125(27) . .
N15 C15 Mo3 C17 -163(27) . .
N15 C15 Mo3 C19 -163(21) . .
N15 C15 Mo3 C18 -89(27) . .
N15 C15 Mo3 C20 -18(27) . .
N15 C15 Mo3 C21 53(27) . .
N16 C16 Mo3 C15 -68(17) . .
N16 C16 Mo3 C17 -159(17) . .
N16 C16 Mo3 C19 114(17) . .
N16 C16 Mo3 C18 -153(17) . .
N16 C16 Mo3 C20 8(17) . .
N16 C16 Mo3 C21 30(17) . .
N17 C17 Mo3 C15 6(15) . .
N17 C17 Mo3 C16 92(15) . .
N17 C17 Mo3 C19 -174(15) . .
N17 C17 Mo3 C18 -84(15) . .
N17 C17 Mo3 C20 -74(15) . .
N17 C17 Mo3 C21 106(15) . .
N19 C19 Mo3 C15 118(23) . .
N19 C19 Mo3 C16 -170(22) . .
N19 C19 Mo3 C17 119(22) . .
N19 C19 Mo3 C18 44(22) . .
N19 C19 Mo3 C20 -27(22) . .
N19 C19 Mo3 C21 -98(22) . .
N18 C18 Mo3 C15 44(23) . .
N18 C18 Mo3 C16 128(23) . .
N18 C18 Mo3 C17 135(23) . .
N18 C18 Mo3 C19 -137(23) . .
N18 C18 Mo3 C20 -39(23) . .
N18 C18 Mo3 C21 -56(23) . .
N20 C20 Mo3 C15 -20(19) . .
N20 C20 Mo3 C16 -96(19) . .
N20 C20 Mo3 C17 62(19) . .
N20 C20 Mo3 C19 159(19) . .
N20 C20 Mo3 C18 73(19) . .
N20 C20 Mo3 C21 -118(19) . .
N21 C21 Mo3 C15 -177(100) . .
N21 C21 Mo3 C16 99(30) . .
N21 C21 Mo3 C17 85(30) . .
N21 C21 Mo3 C19 4(30) . .
N21 C21 Mo3 C18 -79(30) . .
N21 C21 Mo3 C20 -95(30) . .
Mo1 C1 N1 Mn5 84(10) . .
N42 Mn5 N1 C1 104.2(14) . .
N46 Mn5 N1 C1 33.3(14) . .
N17 Mn5 N1 C1 9(4) 1_655 .
N45 Mn5 N1 C1 -41.6(13) . .
N44 Mn5 N1 C1 -115.2(13) . .
N43 Mn5 N1 C1 174.4(13) . .
Mo1 C5 N5 Mn1 43(10) . .
N22 Mn1 N5 C5 118.9(10) . .
N11 Mn1 N5 C5 30(7) . .
N23 Mn1 N5 C5 -171.5(10) . .
N26 Mn1 N5 C5 48.5(10) . .
N24 Mn1 N5 C5 -98.1(10) . .
N25 Mn1 N5 C5 -23.7(10) . .
Mo2 C8 N8 Mn2 5(18) . .
N31 Mn2 N8 C8 54.7(11) . .
N27 Mn2 N8 C8 124.5(11) . .
O1 Mn2 N8 C8 -27(6) . .
N29 Mn2 N8 C8 -94.0(11) . .
N28 Mn2 N8 C8 -166.3(10) . .
N30 Mn2 N8 C8 -18.6(10) . .
Mo2 C11 N11 Mn1 28(10) . .
N22 Mn1 N11 C11 105.8(10) . .
N23 Mn1 N11 C11 36.0(10) . .
N5 Mn1 N11 C11 -165(6) . .
N26 Mn1 N11 C11 175.9(10) . .
N24 Mn1 N11 C11 -37.2(10) . .
N25 Mn1 N11 C11 -111.8(10) . .
Mo2 C12 N12 Mn4 59(13) . .
N37 Mn4 N12 C12 171.5(15) . .
N41 Mn4 N12 C12 -111.9(15) . .
N15 Mn4 N12 C12 -41(9) 2_645 .
N39 Mn4 N12 C12 -42.3(15) . .
N38 Mn4 N12 C12 101.9(15) . .
N40 Mn4 N12 C12 36.7(15) . .
Mo2 C13 N13 Mn3 -151(9) . .
N33 Mn3 N13 C13 -7.6(16) . .
N34 Mn3 N13 C13 -88.2(16) . .
N16 Mn3 N13 C13 -26(4) . .
N32 Mn3 N13 C13 60.7(17) . .
N35 Mn3 N13 C13 -166.4(16) . .
N36 Mn3 N13 C13 128.3(16) . .
Mo3 C15 N15 Mn4 -36(28) . 2_655
Mo3 C16 N16 Mn3 -78(18) . .
N33 Mn3 N16 C16 -128(2) . .
N34 Mn3 N16 C16 -47(2) . .
N13 Mn3 N16 C16 -110(3) . .
N32 Mn3 N16 C16 164(2) . .
N35 Mn3 N16 C16 31(2) . .
N36 Mn3 N16 C16 96(2) . .
Mo3 C17 N17 Mn5 13(15) . 1_455
Mo3 C19 N19 Mn6 28(23) . .
N48 Mn6 N19 C19 51.4(9) . .
N47 Mn6 N19 C19 120.5(9) . .
N50 Mn6 N19 C19 -97.1(9) . .
N51 Mn6 N19 C19 -170.5(9) . .
O2 Mn6 N19 C19 -32(3) . .
N49 Mn6 N19 C19 -21.4(9) . .
C35 C36 N22 C32 -0.1(13) . .
C23 C36 N22 C32 179.2(7) . .
C35 C36 N22 Mn1 176.9(7) . .
C23 C36 N22 Mn1 -3.9(10) . .
C33 C32 N22 C36 1.6(12) . .
C30 C32 N22 C36 -178.3(8) . .
C33 C32 N22 Mn1 -175.4(6) . .
C30 C32 N22 Mn1 4.7(10) . .
N11 Mn1 N22 C36 87.4(7) . .
N23 Mn1 N22 C36 179.6(7) . .
N5 Mn1 N22 C36 -90.1(7) . .
N26 Mn1 N22 C36 3.8(6) . .
N24 Mn1 N22 C36 173.9(6) . .
N25 Mn1 N22 C36 -8.4(9) . .
N11 Mn1 N22 C32 -95.6(6) . .
N23 Mn1 N22 C32 -3.4(6) . .
N5 Mn1 N22 C32 87.0(6) . .
N26 Mn1 N22 C32 -179.2(7) . .
N24 Mn1 N22 C32 -9.1(9) . .
N25 Mn1 N22 C32 168.7(6) . .
C32 C30 N23 C29 178.0(9) . .
C31 C30 N23 C29 0.5(16) . .
C32 C30 N23 Mn1 0.3(11) . .
C31 C30 N23 Mn1 -177.2(8) . .
C28 C29 N23 C30 156.2(9) . .
C28 C29 N23 Mn1 -25.9(11) . .
N22 Mn1 N23 C30 1.6(7) . .
N11 Mn1 N23 C30 93.9(7) . .
N5 Mn1 N23 C30 -85.2(7) . .
N26 Mn1 N23 C30 7.8(9) . .
N24 Mn1 N23 C30 178.0(8) . .
N25 Mn1 N23 C30 -169.4(7) . .
N22 Mn1 N23 C29 -176.3(7) . .
N11 Mn1 N23 C29 -84.0(7) . .
N5 Mn1 N23 C29 96.9(7) . .
N26 Mn1 N23 C29 -170.1(6) . .
N24 Mn1 N23 C29 0.1(7) . .
N25 Mn1 N23 C29 12.8(10) . .
C29 C28 N24 C27 -173.5(9) . .
C29 C28 N24 Mn1 -50.0(9) . .
C26 C27 N24 C28 170.0(9) . .
C26 C27 N24 Mn1 46.4(12) . .
N22 Mn1 N24 C28 32.6(9) . .
N11 Mn1 N24 C28 121.8(7) . .
N23 Mn1 N24 C28 27.1(6) . .
N5 Mn1 N24 C28 -60.2(7) . .
N26 Mn1 N24 C28 -164.0(6) . .
N25 Mn1 N24 C28 -145.9(7) . .
N22 Mn1 N24 C27 159.5(8) . .
N11 Mn1 N24 C27 -111.4(8) . .
N23 Mn1 N24 C27 154.0(9) . .
N5 Mn1 N24 C27 66.6(8) . .
N26 Mn1 N24 C27 -37.2(11) . .
N25 Mn1 N24 C27 -19.1(8) . .
C24 C25 N25 C26 -173.9(9) . .
C24 C25 N25 Mn1 -50.0(10) . .
C27 C26 N25 C25 163.7(10) . .
C27 C26 N25 Mn1 40.7(12) . .
N22 Mn1 N25 C25 41.6(9) . .
N11 Mn1 N25 C25 -54.9(7) . .
N23 Mn1 N25 C25 -152.3(6) . .
N5 Mn1 N25 C25 123.1(7) . .
N26 Mn1 N25 C25 29.6(7) . .
N24 Mn1 N25 C25 -139.7(7) . .
N22 Mn1 N25 C26 169.2(7) . .
N11 Mn1 N25 C26 72.6(8) . .
N23 Mn1 N25 C26 -24.8(11) . .
N5 Mn1 N25 C26 -109.4(8) . .
N26 Mn1 N25 C26 157.1(9) . .
N24 Mn1 N25 C26 -12.2(8) . .
C36 C23 N26 C24 177.5(9) . .
C22 C23 N26 C24 -3.4(14) . .
C36 C23 N26 Mn1 2.5(10) . .
C22 C23 N26 Mn1 -178.4(7) . .
C25 C24 N26 C23 168.6(9) . .
C25 C24 N26 Mn1 -16.4(12) . .
N22 Mn1 N26 C23 -3.2(6) . .
N11 Mn1 N26 C23 -98.4(7) . .
N23 Mn1 N26 C23 -9.4(9) . .
N5 Mn1 N26 C23 82.4(7) . .
N24 Mn1 N26 C23 -172.7(6) . .
N25 Mn1 N26 C23 169.0(7) . .
N22 Mn1 N26 C24 -178.5(8) . .
N11 Mn1 N26 C24 86.3(7) . .
N23 Mn1 N26 C24 175.3(7) . .
N5 Mn1 N26 C24 -92.9(7) . .
N24 Mn1 N26 C24 12.0(10) . .
N25 Mn1 N26 C24 -6.3(7) . .
C48 C47 N27 C51 0.3(17) . .
C45 C47 N27 C51 -180.0(10) . .
C48 C47 N27 Mn2 178.7(9) . .
C45 C47 N27 Mn2 -1.6(13) . .
C50 C51 N27 C47 -1.4(16) . .
C38 C51 N27 C47 -178.1(10) . .
C50 C51 N27 Mn2 -179.8(8) . .
C38 C51 N27 Mn2 3.5(13) . .
N31 Mn2 N27 C47 4.0(8) . .
O1 Mn2 N27 C47 88.8(8) . .
N8 Mn2 N27 C47 -89.8(8) . .
N29 Mn2 N27 C47 168.7(7) . .
N28 Mn2 N27 C47 179.3(9) . .
N30 Mn2 N27 C47 -4.1(11) . .
N31 Mn2 N27 C51 -177.6(9) . .
O1 Mn2 N27 C51 -92.8(8) . .
N8 Mn2 N27 C51 88.6(8) . .
N29 Mn2 N27 C51 -12.8(11) . .
N28 Mn2 N27 C51 -2.3(8) . .
N30 Mn2 N27 C51 174.3(7) . .
C51 C38 N28 C39 178.9(10) . .
C37 C38 N28 C39 1.6(18) . .
C51 C38 N28 Mn2 0.9(13) . .
C37 C38 N28 Mn2 -176.4(9) . .
C40 C39 N28 C38 160.5(11) . .
C40 C39 N28 Mn2 -21.4(13) . .
N31 Mn2 N28 C38 7.2(10) . .
N27 Mn2 N28 C38 0.6(8) . .
O1 Mn2 N28 C38 89.3(8) . .
N8 Mn2 N28 C38 -92.8(8) . .
N29 Mn2 N28 C38 173.6(8) . .
N30 Mn2 N28 C38 -175.6(7) . .
N31 Mn2 N28 C39 -171.0(7) . .
N27 Mn2 N28 C39 -177.6(8) . .
O1 Mn2 N28 C39 -88.9(8) . .
N8 Mn2 N28 C39 89.0(8) . .
N29 Mn2 N28 C39 -4.6(7) . .
N30 Mn2 N28 C39 6.2(11) . .
C39 C40 N29 C41 -174.2(10) . .
C39 C40 N29 Mn2 -53.7(10) . .
C42 C41 N29 C40 166.9(9) . .
C42 C41 N29 Mn2 46.2(10) . .
N31 Mn2 N29 C40 -167.0(6) . .
N27 Mn2 N29 C40 40.3(8) . .
O1 Mn2 N29 C40 121.7(7) . .
N8 Mn2 N29 C40 -61.1(7) . .
N28 Mn2 N29 C40 29.9(6) . .
N30 Mn2 N29 C40 -144.1(7) . .
N31 Mn2 N29 C41 -40.6(9) . .
N27 Mn2 N29 C41 166.7(6) . .
O1 Mn2 N29 C41 -111.9(6) . .
N8 Mn2 N29 C41 65.2(6) . .
N28 Mn2 N29 C41 156.3(7) . .
N30 Mn2 N29 C41 -17.8(6) . .
C41 C42 N30 C43 162.1(10) . .
C41 C42 N30 Mn2 43.8(10) . .
C44 C43 N30 C42 -173.8(10) . .
C44 C43 N30 Mn2 -55.1(10) . .
N31 Mn2 N30 C42 155.0(7) . .
N27 Mn2 N30 C42 162.9(6) . .
O1 Mn2 N30 C42 71.3(6) . .
N8 Mn2 N30 C42 -108.2(7) . .
N29 Mn2 N30 C42 -12.4(6) . .
N28 Mn2 N30 C42 -23.0(10) . .
N31 Mn2 N30 C43 30.5(7) . .
N27 Mn2 N30 C43 38.4(10) . .
O1 Mn2 N30 C43 -53.1(7) . .
N8 Mn2 N30 C43 127.3(7) . .
N29 Mn2 N30 C43 -136.9(7) . .
N28 Mn2 N30 C43 -147.5(7) . .
C47 C45 N31 C44 178.7(10) . .
C46 C45 N31 C44 1.6(19) . .
C47 C45 N31 Mn2 8.2(14) . .
C46 C45 N31 Mn2 -168.9(11) . .
C43 C44 N31 C45 163.7(10) . .
C43 C44 N31 Mn2 -25.4(11) . .
N27 Mn2 N31 C45 -6.7(8) . .
O1 Mn2 N31 C45 -97.3(9) . .
N8 Mn2 N31 C45 85.8(9) . .
N29 Mn2 N31 C45 -168.6(8) . .
N28 Mn2 N31 C45 -13.3(11) . .
N30 Mn2 N31 C45 168.3(9) . .
N27 Mn2 N31 C44 -177.7(8) . .
O1 Mn2 N31 C44 91.7(8) . .
N8 Mn2 N31 C44 -85.3(8) . .
N29 Mn2 N31 C44 20.4(10) . .
N28 Mn2 N31 C44 175.7(7) . .
N30 Mn2 N31 C44 -2.7(7) . .
C65 C66 N32 C62 5(3) . .
C53 C66 N32 C62 -180.0(14) . .
C65 C66 N32 Mn3 -166.7(12) . .
C53 C66 N32 Mn3 8.7(18) . .
C63 C62 N32 C66 2(2) . .
C60 C62 N32 C66 174.4(15) . .
C63 C62 N32 Mn3 173.1(11) . .
C60 C62 N32 Mn3 -14(2) . .
N33 Mn3 N32 C66 0.0(10) . .
N34 Mn3 N32 C66 -7.1(14) . .
N16 Mn3 N32 C66 86.2(11) . .
N13 Mn3 N32 C66 -87.3(11) . .
N35 Mn3 N32 C66 172.3(10) . .
N36 Mn3 N32 C66 -180.0(11) . .
N33 Mn3 N32 C62 -172.3(11) . .
N34 Mn3 N32 C62 -179.5(10) . .
N16 Mn3 N32 C62 -86.2(11) . .
N13 Mn3 N32 C62 100.3(11) . .
N35 Mn3 N32 C62 0.0(12) . .
N36 Mn3 N32 C62 7.7(10) . .
C66 C53 N33 C54 176.9(13) . .
C52 C53 N33 C54 -1(2) . .
C66 C53 N33 Mn3 17.6(17) . .
C52 C53 N33 Mn3 -160.6(12) . .
C55 C54 N33 C53 170.6(13) . .
C55 C54 N33 Mn3 -27.5(15) . .
N34 Mn3 N33 C53 166.1(12) . .
N16 Mn3 N33 C53 -101.7(11) . .
N13 Mn3 N33 C53 80.4(11) . .
N32 Mn3 N33 C53 -10.1(10) . .
N35 Mn3 N33 C53 -174.7(10) . .
N36 Mn3 N33 C53 -10.1(14) . .
N34 Mn3 N33 C54 4.1(9) . .
N16 Mn3 N33 C54 96.4(9) . .
N13 Mn3 N33 C54 -81.6(9) . .
N32 Mn3 N33 C54 -172.1(10) . .
N35 Mn3 N33 C54 23.3(16) . .
N36 Mn3 N33 C54 -172.1(8) . .
C54 C55 N34 C56 -169.8(13) . .
C54 C55 N34 Mn3 -40.8(15) . .
C57 C56 N34 C55 169.0(14) . .
C57 C56 N34 Mn3 41.1(13) . .
N33 Mn3 N34 C55 20.5(10) . .
N16 Mn3 N34 C55 -65.7(10) . .
N13 Mn3 N34 C55 108.6(10) . .
N32 Mn3 N34 C55 27.2(13) . .
N35 Mn3 N34 C55 -152.4(10) . .
N36 Mn3 N34 C55 -163.9(9) . .
N33 Mn3 N34 C56 157.2(9) . .
N16 Mn3 N34 C56 71.0(9) . .
N13 Mn3 N34 C56 -114.7(9) . .
N32 Mn3 N34 C56 163.9(8) . .
N35 Mn3 N34 C56 -15.7(8) . .
N36 Mn3 N34 C56 -27.2(12) . .
C59 C58 N35 C57 -179.4(12) . .
C59 C58 N35 Mn3 -51.9(16) . .
C56 C57 N35 C58 165.5(12) . .
C56 C57 N35 Mn3 34.4(12) . .
N33 Mn3 N35 C58 -161.9(12) . .
N34 Mn3 N35 C58 -142.6(11) . .
N16 Mn3 N35 C58 125.2(10) . .
N13 Mn3 N35 C58 -59.0(11) . .
N32 Mn3 N35 C58 37.7(12) . .
N36 Mn3 N35 C58 29.8(10) . .
N33 Mn3 N35 C57 -29.5(14) . .
N34 Mn3 N35 C57 -10.2(8) . .
N16 Mn3 N35 C57 -102.4(8) . .
N13 Mn3 N35 C57 73.4(8) . .
N32 Mn3 N35 C57 170.1(7) . .
N36 Mn3 N35 C57 162.2(8) . .
C61 C60 N36 C59 6(2) . .
C62 C60 N36 C59 175.5(13) . .
C61 C60 N36 Mn3 -173.9(13) . .
C62 C60 N36 Mn3 -4.3(16) . .
C58 C59 N36 C60 166.1(13) . .
C58 C59 N36 Mn3 -14.1(16) . .
N33 Mn3 N36 C60 -1.6(13) . .
N34 Mn3 N36 C60 -175.3(10) . .
N16 Mn3 N36 C60 87.1(11) . .
N13 Mn3 N36 C60 -90.1(11) . .
N32 Mn3 N36 C60 -1.6(10) . .
N35 Mn3 N36 C60 172.2(11) . .
N33 Mn3 N36 C59 178.7(10) . .
N34 Mn3 N36 C59 4.9(13) . .
N16 Mn3 N36 C59 -92.7(10) . .
N13 Mn3 N36 C59 90.2(10) . .
N32 Mn3 N36 C59 178.7(11) . .
N35 Mn3 N36 C59 -7.6(10) . .
C77 C76 N38 C75 163(2) . .
C77 C76 N38 Mn4 -6(3) . .
C74 C75 N38 C76 -4(6) . .
C70 C75 N38 C76 -165(2) . .
C74 C75 N38 Mn4 167(4) . .
C70 C75 N38 Mn4 5(2) . .
N37 Mn4 N38 C76 168(2) . .
N12 Mn4 N38 C76 -102(2) . .
N41 Mn4 N38 C76 -179.4(19) . .
N15 Mn4 N38 C76 76(2) 2_645 .
N39 Mn4 N38 C76 3(3) . .
N40 Mn4 N38 C76 -13(2) . .
N37 Mn4 N38 C75 -2.0(14) . .
N12 Mn4 N38 C75 88.5(15) . .
N41 Mn4 N38 C75 11(2) . .
N15 Mn4 N38 C75 -93.3(15) 2_645 .
N39 Mn4 N38 C75 -166.9(13) . .
N40 Mn4 N38 C75 177.2(17) . .
C81 C80 N39 C79 163.4(15) . .
C81 C80 N39 Mn4 48.9(16) . .
C78 C79 N39 C80 -169.1(15) . .
C78 C79 N39 Mn4 -59.6(14) . .
N37 Mn4 N39 C80 171.9(9) . .
N12 Mn4 N39 C80 68.6(10) . .
N41 Mn4 N39 C80 147.9(11) . .
N15 Mn4 N39 C80 -111.3(10) 2_645 .
N38 Mn4 N39 C80 -33.4(14) . .
N40 Mn4 N39 C80 -18.7(10) . .
N37 Mn4 N39 C79 66.5(14) . .
N12 Mn4 N39 C79 -36.7(12) . .
N41 Mn4 N39 C79 42.6(12) . .
N15 Mn4 N39 C79 143.4(12) 2_645 .
N38 Mn4 N39 C79 -138.7(12) . .
N40 Mn4 N39 C79 -124.0(12) . .
C76 C77 N40 C81 -162(2) . .
C76 C77 N40 Mn4 -52(2) . .
C80 C81 N40 C77 150(2) . .
C80 C81 N40 Mn4 38.9(18) . .
N37 Mn4 N40 C77 32.9(18) . .
N12 Mn4 N40 C77 122.6(15) . .
N41 Mn4 N40 C77 -162.8(15) . .
N15 Mn4 N40 C77 -60.3(15) 2_645 .
N39 Mn4 N40 C77 -138.7(15) . .
N38 Mn4 N40 C77 31.7(15) . .
N37 Mn4 N40 C81 161.0(9) . .
N12 Mn4 N40 C81 -109.3(11) . .
N41 Mn4 N40 C81 -34.7(18) . .
N15 Mn4 N40 C81 67.8(11) 2_645 .
N39 Mn4 N40 C81 -10.6(11) . .
N38 Mn4 N40 C81 159.8(13) . .
C79 C78 N41 C73 150(3) . .
C79 C78 N41 Mn4 -45(3) . .
C71 C73 N41 C78 158(3) . .
C72 C73 N41 C78 -21(5) . .
C71 C73 N41 Mn4 -7(3) . .
C72 C73 N41 Mn4 174.0(16) . .
N37 Mn4 N41 C78 -169.0(15) . .
N12 Mn4 N41 C78 98.7(14) . .
N15 Mn4 N41 C78 -78.5(14) 2_645 .
N39 Mn4 N41 C78 -2.8(13) . .
N38 Mn4 N41 C78 178.6(13) . .
N40 Mn4 N41 C78 22(2) . .
N37 Mn4 N41 C73 2.7(16) . .
N12 Mn4 N41 C73 -89.5(16) . .
N15 Mn4 N41 C73 93.2(16) 2_645 .
N39 Mn4 N41 C73 169.0(18) . .
N38 Mn4 N41 C73 -10(2) . .
N40 Mn4 N41 C73 -165.9(14) . .
C90 C92 N42 C96 -177.4(9) . .
C93 C92 N42 C96 4.7(16) . .
C90 C92 N42 Mn5 -1.5(13) . .
C93 C92 N42 Mn5 -179.4(8) . .
C95 C96 N42 C92 -1.7(15) . .
C83 C96 N42 C92 -178.9(10) . .
C95 C96 N42 Mn5 -177.7(7) . .
C83 C96 N42 Mn5 5.0(11) . .
N1 Mn5 N42 C92 -85.4(9) . .
N46 Mn5 N42 C92 3.3(8) . .
N17 Mn5 N42 C92 88.9(8) 1_655 .
N45 Mn5 N42 C92 -2.4(11) . .
N44 Mn5 N42 C92 170.3(8) . .
N43 Mn5 N42 C92 -177.0(9) . .
N1 Mn5 N42 C96 90.7(7) . .
N46 Mn5 N42 C96 179.3(7) . .
N17 Mn5 N42 C96 -95.0(7) 1_655 .
N45 Mn5 N42 C96 173.7(6) . .
N44 Mn5 N42 C96 -13.7(9) . .
N43 Mn5 N42 C96 -1.0(6) . .
C96 C83 N43 C84 178.5(10) . .
C82 C83 N43 C84 1.3(19) . .
C96 C83 N43 Mn5 8.0(14) . .
C82 C83 N43 Mn5 -169.1(9) . .
C85 C84 N43 C83 165.9(11) . .
C85 C84 N43 Mn5 -23.3(13) . .
N1 Mn5 N43 C83 -94.4(9) . .
N42 Mn5 N43 C83 -3.9(8) . .
N46 Mn5 N43 C83 -3.5(11) . .
N17 Mn5 N43 C83 84.1(9) 1_655 .
N45 Mn5 N43 C83 -178.8(8) . .
N44 Mn5 N43 C83 167.4(9) . .
N1 Mn5 N43 C84 94.4(8) . .
N42 Mn5 N43 C84 -175.1(9) . .
N46 Mn5 N43 C84 -174.7(8) . .
N17 Mn5 N43 C84 -87.0(8) 1_655 .
N45 Mn5 N43 C84 10.0(11) . .
N44 Mn5 N43 C84 -3.8(8) . .
C84 C85 N44 C86 -179.2(10) . .
C84 C85 N44 Mn5 -54.2(11) . .
C87 C86 N44 C85 167.0(10) . .
C87 C86 N44 Mn5 42.3(13) . .
N1 Mn5 N44 C85 -57.8(8) . .
N42 Mn5 N44 C85 43.9(10) . .
N46 Mn5 N44 C85 -159.6(7) . .
N17 Mn5 N44 C85 126.9(8) 1_655 .
N45 Mn5 N44 C85 -140.4(8) . .
N43 Mn5 N44 C85 31.2(7) . .
N1 Mn5 N44 C86 67.9(9) . .
N42 Mn5 N44 C86 169.6(8) . .
N46 Mn5 N44 C86 -33.8(11) . .
N17 Mn5 N44 C86 -107.3(9) 1_655 .
N45 Mn5 N44 C86 -14.7(9) . .
N43 Mn5 N44 C86 156.9(9) . .
C86 C87 N45 C88 166.9(10) . .
C86 C87 N45 Mn5 44.8(12) . .
C89 C88 N45 C87 -171.6(10) . .
C89 C88 N45 Mn5 -47.8(11) . .
N1 Mn5 N45 C87 -116.4(8) . .
N42 Mn5 N45 C87 158.8(8) . .
N46 Mn5 N45 C87 153.3(9) . .
N17 Mn5 N45 C87 68.1(8) 1_655 .
N44 Mn5 N45 C87 -16.3(8) . .
N43 Mn5 N45 C87 -29.7(11) . .
N1 Mn5 N45 C88 115.1(7) . .
N42 Mn5 N45 C88 30.3(10) . .
N46 Mn5 N45 C88 24.8(7) . .
N17 Mn5 N45 C88 -60.4(7) 1_655 .
N44 Mn5 N45 C88 -144.8(8) . .
N43 Mn5 N45 C88 -158.3(7) . .
C92 C90 N46 C89 177.8(10) . .
C91 C90 N46 C89 -4.8(17) . .
C92 C90 N46 Mn5 5.6(12) . .
C91 C90 N46 Mn5 -177.0(8) . .
C88 C89 N46 C90 164.3(11) . .
C88 C89 N46 Mn5 -23.5(13) . .
N1 Mn5 N46 C90 86.8(7) . .
N42 Mn5 N46 C90 -4.6(7) . .
N17 Mn5 N46 C90 -95.5(7) 1_655 .
N45 Mn5 N46 C90 172.1(8) . .
N44 Mn5 N46 C90 -168.8(7) . .
N43 Mn5 N46 C90 -5.1(10) . .
N1 Mn5 N46 C89 -86.2(8) . .
N42 Mn5 N46 C89 -177.7(8) . .
N17 Mn5 N46 C89 91.4(8) 1_655 .
N45 Mn5 N46 C89 -1.0(8) . .
N44 Mn5 N46 C89 18.1(11) . .
N43 Mn5 N46 C89 -178.2(7) . .
C110 C111 N47 C107 1.3(13) . .
C98 C111 N47 C107 179.7(8) . .
C110 C111 N47 Mn6 -179.9(6) . .
C98 C111 N47 Mn6 -1.5(10) . .
C108 C107 N47 C111 -1.6(13) . .
C105 C107 N47 C111 179.9(8) . .
C108 C107 N47 Mn6 179.7(7) . .
C105 C107 N47 Mn6 1.1(10) . .
N48 Mn6 N47 C111 4.8(6) . .
N19 Mn6 N47 C111 -88.4(6) . .
N50 Mn6 N47 C111 174.1(6) . .
N51 Mn6 N47 C111 -179.6(7) . .
O2 Mn6 N47 C111 88.8(6) . .
N49 Mn6 N47 C111 -8.2(8) . .
N48 Mn6 N47 C107 -176.4(7) . .
N19 Mn6 N47 C107 90.4(6) . .
N50 Mn6 N47 C107 -7.1(8) . .
N51 Mn6 N47 C107 -0.8(6) . .
O2 Mn6 N47 C107 -92.4(6) . .
N49 Mn6 N47 C107 170.6(6) . .
C111 C98 N48 C99 179.1(8) . .
C97 C98 N48 C99 2.5(15) . .
C111 C98 N48 Mn6 10.9(11) . .
C97 C98 N48 Mn6 -165.7(8) . .
C100 C99 N48 C98 171.9(9) . .
C100 C99 N48 Mn6 -19.3(10) . .
N47 Mn6 N48 C98 -8.9(7) . .
N19 Mn6 N48 C98 81.1(7) . .
N50 Mn6 N48 C98 -176.5(7) . .
N51 Mn6 N48 C98 -14.9(9) . .
O2 Mn6 N48 C98 -104.8(7) . .
N49 Mn6 N48 C98 162.7(8) . .
N47 Mn6 N48 C99 -177.7(7) . .
N19 Mn6 N48 C99 -87.8(6) . .
N50 Mn6 N48 C99 14.7(9) . .
N51 Mn6 N48 C99 176.2(6) . .
O2 Mn6 N48 C99 86.3(6) . .
N49 Mn6 N48 C99 -6.1(6) . .
C99 C100 N49 C101 -175.1(8) . .
C99 C100 N49 Mn6 -55.2(8) . .
C102 C101 N49 C100 161.1(8) . .
C102 C101 N49 Mn6 41.7(8) . .
N48 Mn6 N49 C100 32.2(6) . .
N47 Mn6 N49 C100 44.8(8) . .
N19 Mn6 N49 C100 127.9(6) . .
N50 Mn6 N49 C100 -136.6(6) . .
N51 Mn6 N49 C100 -150.8(6) . .
O2 Mn6 N49 C100 -53.2(6) . .
N48 Mn6 N49 C101 155.6(6) . .
N47 Mn6 N49 C101 168.3(5) . .
N19 Mn6 N49 C101 -108.7(6) . .
N50 Mn6 N49 C101 -13.1(5) . .
N51 Mn6 N49 C101 -27.4(8) . .
O2 Mn6 N49 C101 70.3(6) . .
C101 C102 N50 C103 167.4(8) . .
C101 C102 N50 Mn6 46.2(9) . .
C104 C103 N50 C102 -173.5(9) . .
C104 C103 N50 Mn6 -51.9(9) . .
N48 Mn6 N50 C102 -39.1(8) . .
N47 Mn6 N50 C102 159.9(5) . .
N19 Mn6 N50 C102 63.3(6) . .
N51 Mn6 N50 C102 153.7(6) . .
O2 Mn6 N50 C102 -111.3(6) . .
N49 Mn6 N50 C102 -18.6(6) . .
N48 Mn6 N50 C103 -163.6(6) . .
N47 Mn6 N50 C103 35.5(8) . .
N19 Mn6 N50 C103 -61.2(6) . .
N51 Mn6 N50 C103 29.3(6) . .
O2 Mn6 N50 C103 124.2(6) . .
N49 Mn6 N50 C103 -143.1(6) . .
C106 C105 N51 C104 0.1(15) . .
C107 C105 N51 C104 180.0(8) . .
C106 C105 N51 Mn6 -179.7(8) . .
C107 C105 N51 Mn6 0.2(11) . .
C103 C104 N51 C105 157.7(9) . .
C103 C104 N51 Mn6 -22.5(10) . .
N48 Mn6 N51 C105 6.4(9) . .
N47 Mn6 N51 C105 0.3(7) . .
N19 Mn6 N51 C105 -90.4(7) . .
N50 Mn6 N51 C105 176.2(7) . .
O2 Mn6 N51 C105 93.5(7) . .
N49 Mn6 N51 C105 -169.4(6) . .
N48 Mn6 N51 C104 -173.5(6) . .
N47 Mn6 N51 C104 -179.5(7) . .
N19 Mn6 N51 C104 89.8(7) . .
N50 Mn6 N51 C104 -3.6(6) . .
O2 Mn6 N51 C104 -86.3(7) . .
N49 Mn6 N51 C104 10.8(9) . .
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 0.013 0.305 0.250 3235.4 300.3
2 0.013 0.190 0.750 3235.4 302.2
