#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:04:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180002 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/96/7029636.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_7029636
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            'C75 H86 Mn4 Mo2 N35 O'
_chemical_formula_weight         1905.43
_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                93.07(3)
_cell_angle_beta                 109.74(3)
_cell_angle_gamma                109.00(3)
_cell_formula_units_Z            2
_cell_length_a                   15.518(3)
_cell_length_b                   17.430(4)
_cell_length_c                   21.899(4)
_cell_measurement_reflns_used    24704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.40
_cell_volume                     5182(3)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54804
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.8267
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         21104
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+13.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                16325
_reflns_number_total             21104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53485e2.cif
_cod_data_source_block           q237
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        5181.6(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029636
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
C64 C 0.9194(14) 0.5428(5) 0.2651(8) 0.191(7) Uani 1 1 d U
H64A H 0.9587 0.5990 0.2653 0.230 Uiso 1 1 calc R
H64B H 0.9005 0.5434 0.3030 0.230 Uiso 1 1 calc R
C65 C 1.0841(13) 0.5154(7) 0.3245(5) 0.198(8) Uani 1 1 d U
H65A H 1.1226 0.5721 0.3252 0.237 Uiso 1 1 calc R
H65B H 1.0798 0.5121 0.3675 0.237 Uiso 1 1 calc R
N31 N 0.9063(4) 0.4350(3) 0.0635(3) 0.0739(18) Uani 1 1 d .
N11 N 1.0139(3) 0.1553(2) 0.23928(19) 0.0429(9) Uani 1 1 d .
C11 C 0.9567(3) 0.1749(2) 0.2515(2) 0.0325(9) Uani 1 1 d .
Mo2 Mo 0.84645(3) 0.20381(2) 0.275785(16) 0.02998(9) Uani 1 1 d .
Mo1 Mo 0.83444(2) 0.20373(2) 0.745659(16) 0.02684(9) Uani 1 1 d .
Mn2 Mn 0.58324(4) 0.07225(4) 0.85757(3) 0.02835(14) Uani 1 1 d .
Mn3 Mn 0.74754(5) 0.14444(4) 0.48365(3) 0.03481(15) Uani 1 1 d .
Mn4 Mn 0.99090(6) 0.46699(4) 0.17332(3) 0.04097(18) Uani 1 1 d .
Mn1 Mn 0.89011(5) -0.07948(4) 0.75272(3) 0.03064(14) Uani 1 1 d .
N17 N 0.7809(3) -0.1592(3) 0.65144(18) 0.0432(9) Uani 1 1 d .
N25 N 0.4563(2) 0.1176(2) 0.83213(16) 0.0306(7) Uani 1 1 d .
N26 N 0.6357(3) 0.0151(2) 0.44356(15) 0.0348(8) Uani 1 1 d .
N22 N 0.7244(3) 0.0898(2) 0.94405(17) 0.0350(8) Uani 1 1 d .
O1 O 0.5063(2) -0.0242(2) 0.91002(15) 0.0445(8) Uani 1 1 d .
H1 H 0.5465 -0.0409 0.9346 0.067 Uiso 1 1 calc R
N21 N 0.6090(2) 0.1696(2) 0.94048(16) 0.0300(7) Uani 1 1 d .
N27 N 0.8238(2) 0.0538(2) 0.47708(15) 0.0313(7) Uani 1 1 d .
N20 N 0.9178(3) -0.0825(3) 0.86225(18) 0.0409(9) Uani 1 1 d .
N18 N 0.9522(3) -0.0284(2) 0.67730(18) 0.0398(8) Uani 1 1 d .
N24 N 0.4611(3) -0.0153(2) 0.76338(16) 0.0351(8) Uani 1 1 d .
N23 N 0.6537(3) -0.0126(2) 0.82594(17) 0.0388(8) Uani 1 1 d .
N1 N 0.8051(3) 0.0067(2) 0.74319(16) 0.0318(7) Uani 1 1 d .
N19 N 1.0221(3) 0.0386(2) 0.81245(19) 0.0406(8) Uani 1 1 d .
C34 C 0.4096(3) 0.0354(3) 0.72625(19) 0.0361(9) Uani 1 1 d .
H34A H 0.3536 0.0006 0.6878 0.043 Uiso 1 1 calc R
H34B H 0.4537 0.0761 0.7112 0.043 Uiso 1 1 calc R
N13 N 0.9183(3) 0.3355(2) 0.18443(17) 0.0376(8) Uani 1 1 d .
N3 N 0.6578(3) 0.1598(2) 0.80351(18) 0.0401(8) Uani 1 1 d .
N7 N 0.7715(3) 0.1325(2) 0.58911(17) 0.0425(9) Uani 1 1 d .
C1 C 0.8124(3) 0.0746(2) 0.74188(17) 0.0277(8) Uani 1 1 d .
C45 C 0.5398(3) 0.1991(3) 0.9374(2) 0.0323(9) Uani 1 1 d .
N16 N 0.7779(3) -0.1925(2) 0.7638(2) 0.0410(9) Uani 1 1 d .
N8 N 0.7353(3) 0.1652(2) 0.38117(17) 0.0372(8) Uani 1 1 d .
C54 C 0.7727(3) -0.0225(3) 0.45062(18) 0.0320(9) Uani 1 1 d .
N28 N 0.9130(3) 0.2208(3) 0.5113(2) 0.0520(11) Uani 1 1 d .
C32 C 0.4526(3) 0.1693(3) 0.8735(2) 0.0328(9) Uani 1 1 d .
C33 C 0.3756(3) 0.0781(3) 0.7693(2) 0.0355(9) Uani 1 1 d .
H33A H 0.3531 0.1191 0.7479 0.043 Uiso 1 1 calc R
H33B H 0.3211 0.0383 0.7765 0.043 Uiso 1 1 calc R
C13 C 0.8928(3) 0.2885(2) 0.21540(18) 0.0319(9) Uani 1 1 d .
C4 C 0.8988(4) 0.3294(3) 0.7971(2) 0.0387(10) Uani 1 1 d .
C7 C 0.7921(3) 0.1554(3) 0.6442(2) 0.0342(9) Uani 1 1 d .
N30 N 0.5889(4) 0.1419(3) 0.4573(2) 0.0566(13) Uani 1 1 d .
C24 C 0.8656(4) -0.1432(3) 0.8792(2) 0.0444(11) Uani 1 1 d .
C3 C 0.7173(3) 0.1757(2) 0.7815(2) 0.0330(9) Uani 1 1 d .
C8 C 0.7705(3) 0.1770(3) 0.3423(2) 0.0344(9) Uani 1 1 d .
C26 C 0.7812(4) -0.2038(3) 0.8250(3) 0.0471(12) Uani 1 1 d .
C39 C 0.7577(3) 0.1482(3) 0.9931(2) 0.0336(9) Uani 1 1 d .
C53 C 0.9290(3) 0.0897(3) 0.4943(2) 0.0400(10) Uani 1 1 d .
H53A H 0.9432 0.0974 0.4547 0.048 Uiso 1 1 calc R
H53B H 0.9598 0.0531 0.5160 0.048 Uiso 1 1 calc R
C60 C 0.5403(3) -0.0009(3) 0.4282(2) 0.0428(11) Uani 1 1 d .
C37 C 0.7121(4) -0.0363(3) 0.8853(2) 0.0450(11) Uani 1 1 d .
H37A H 0.7492 -0.0659 0.8738 0.054 Uiso 1 1 calc R
H37B H 0.6689 -0.0719 0.9039 0.054 Uiso 1 1 calc R
C59 C 0.4722(4) -0.0800(4) 0.4063(2) 0.0547(15) Uani 1 1 d .
H59 H 0.4058 -0.0898 0.3955 0.066 Uiso 1 1 calc R
C44 C 0.5478(3) 0.2514(3) 0.9912(2) 0.0387(10) Uani 1 1 d .
H44 H 0.4996 0.2732 0.9886 0.046 Uiso 1 1 calc R
C21 C 1.0815(3) 0.0673(3) 0.7731(3) 0.0465(11) Uani 1 1 d .
H21A H 1.1229 0.0353 0.7753 0.056 Uiso 1 1 calc R
H21B H 1.1238 0.1247 0.7905 0.056 Uiso 1 1 calc R
N4 N 0.9354(4) 0.3978(2) 0.8228(2) 0.0552(12) Uani 1 1 d .
C41 C 0.6885(3) 0.1888(3) 0.99583(19) 0.0321(8) Uani 1 1 d .
C40 C 0.8583(3) 0.1758(3) 1.0469(2) 0.0487(12) Uani 1 1 d .
H40A H 0.8553 0.1458 1.0821 0.073 Uiso 1 1 calc R
H40B H 0.8805 0.2338 1.0634 0.073 Uiso 1 1 calc R
H40C H 0.9034 0.1654 1.0294 0.073 Uiso 1 1 calc R
C17 C 0.7170(4) -0.2282(3) 0.6479(3) 0.0497(12) Uani 1 1 d .
C55 C 0.8101(4) -0.0848(3) 0.4327(2) 0.0409(10) Uani 1 1 d .
H55A H 0.8775 -0.0581 0.4376 0.061 Uiso 1 1 calc R
H55B H 0.7713 -0.1121 0.3878 0.061 Uiso 1 1 calc R
H55C H 0.8060 -0.1247 0.4612 0.061 Uiso 1 1 calc R
C42 C 0.7009(3) 0.2395(3) 1.0512(2) 0.0399(10) Uani 1 1 d .
H42 H 0.7566 0.2528 1.0896 0.048 Uiso 1 1 calc R
C5 C 0.7560(4) 0.2709(3) 0.6871(3) 0.0448(11) Uani 1 1 d .
C30 C 0.7071(4) -0.2455(3) 0.7117(3) 0.0536(13) Uani 1 1 d .
C23 C 1.0004(4) -0.0146(4) 0.9078(2) 0.0509(12) Uani 1 1 d .
H23A H 1.0317 -0.0335 0.9471 0.061 Uiso 1 1 calc R
H23B H 0.9781 0.0273 0.9206 0.061 Uiso 1 1 calc R
C38 C 0.7810(4) 0.0415(3) 0.9346(2) 0.0465(11) Uani 1 1 d .
H38A H 0.8143 0.0277 0.9763 0.056 Uiso 1 1 calc R
H38B H 0.8304 0.0731 0.9186 0.056 Uiso 1 1 calc R
C57 C 0.6016(4) -0.1276(3) 0.4153(2) 0.0448(11) Uani 1 1 d .
H57 H 0.6241 -0.1701 0.4110 0.054 Uiso 1 1 calc R
C56 C 0.6661(3) -0.0473(3) 0.43642(18) 0.0343(9) Uani 1 1 d .
N5 N 0.7129(4) 0.3075(3) 0.6545(3) 0.0701(14) Uani 1 1 d .
C35 C 0.5066(4) -0.0528(3) 0.7282(2) 0.0428(10) Uani 1 1 d .
H35A H 0.5410 -0.0124 0.7075 0.051 Uiso 1 1 calc R
H35B H 0.4563 -0.0985 0.6940 0.051 Uiso 1 1 calc R
C58 C 0.5033(4) -0.1443(4) 0.4005(2) 0.0559(14) Uani 1 1 d .
H58 H 0.4584 -0.1984 0.3867 0.067 Uiso 1 1 calc R
N29 N 0.7594(4) 0.2757(3) 0.5137(2) 0.0653(14) Uani 1 1 d .
C20 C 1.0155(4) 0.0582(3) 0.7025(3) 0.0468(11) Uani 1 1 d .
H20A H 0.9757 0.0917 0.6999 0.056 Uiso 1 1 calc R
H20B H 1.0548 0.0768 0.6761 0.056 Uiso 1 1 calc R
C9 C 0.9759(4) 0.2484(4) 0.3645(3) 0.0577(14) Uani 1 1 d .
C10 C 0.8489(3) 0.0909(3) 0.30958(19) 0.0323(9) Uani 1 1 d .
C6 C 0.9713(4) 0.2382(3) 0.7334(3) 0.0531(13) Uani 1 1 d .
N35 N 1.0716(4) 0.4226(3) 0.1186(3) 0.0679(15) Uani 1 1 d .
C22 C 1.0736(4) 0.0221(3) 0.8765(2) 0.0512(12) Uani 1 1 d .
H22A H 1.1239 0.0729 0.9046 0.061 Uiso 1 1 calc R
H22B H 1.1052 -0.0161 0.8710 0.061 Uiso 1 1 calc R
C12 C 0.7668(5) 0.1144(3) 0.1867(2) 0.0592(15) Uani 1 1 d .
C43 C 0.6289(4) 0.2695(3) 1.0480(2) 0.0435(11) Uani 1 1 d .
H43 H 0.6350 0.3029 1.0849 0.052 Uiso 1 1 calc R
C36 C 0.5774(4) -0.0832(3) 0.7758(2) 0.0438(11) Uani 1 1 d .
H36A H 0.5432 -0.1237 0.7966 0.053 Uiso 1 1 calc R
H36B H 0.6071 -0.1091 0.7527 0.053 Uiso 1 1 calc R
C52 C 0.9684(4) 0.1704(3) 0.5391(3) 0.0540(13) Uani 1 1 d .
H52A H 0.9646 0.1616 0.5816 0.065 Uiso 1 1 calc R
H52B H 1.0370 0.1987 0.5459 0.065 Uiso 1 1 calc R
N10 N 0.8531(3) 0.0322(2) 0.32923(19) 0.0410(9) Uani 1 1 d .
C47 C 0.5143(4) 0.0727(4) 0.4350(2) 0.0482(12) Uani 1 1 d .
C19 C 0.8711(4) -0.0448(4) 0.6140(2) 0.0518(13) Uani 1 1 d .
H19A H 0.8972 -0.0292 0.5801 0.062 Uiso 1 1 calc R
H19B H 0.8323 -0.0119 0.6168 0.062 Uiso 1 1 calc R
N2 N 0.9721(4) 0.1882(3) 0.8953(2) 0.0761(17) Uani 1 1 d .
C18 C 0.8074(4) -0.1340(4) 0.5958(2) 0.0531(13) Uani 1 1 d .
H18A H 0.7485 -0.1430 0.5574 0.064 Uiso 1 1 calc R
H18B H 0.8423 -0.1665 0.5850 0.064 Uiso 1 1 calc R
C46 C 0.4110(4) 0.0653(5) 0.4156(3) 0.0694(19) Uani 1 1 d .
H46A H 0.4081 0.1143 0.4356 0.104 Uiso 1 1 calc R
H46B H 0.3758 0.0183 0.4300 0.104 Uiso 1 1 calc R
H46C H 0.3815 0.0584 0.3684 0.104 Uiso 1 1 calc R
C27 C 0.7098(6) -0.2677(4) 0.8343(4) 0.080(2) Uani 1 1 d .
H27 H 0.7123 -0.2755 0.8764 0.096 Uiso 1 1 calc R
C48 C 0.5821(6) 0.2229(5) 0.4668(3) 0.076(2) Uani 1 1 d .
H48A H 0.5713 0.2317 0.5073 0.092 Uiso 1 1 calc R
H48B H 0.5267 0.2255 0.4304 0.092 Uiso 1 1 calc R
C31 C 0.3695(4) 0.1974(4) 0.8638(3) 0.0550(13) Uani 1 1 d .
H31A H 0.3309 0.1880 0.8175 0.082 Uiso 1 1 calc R
H31B H 0.3945 0.2553 0.8816 0.082 Uiso 1 1 calc R
H31C H 0.3292 0.1673 0.8860 0.082 Uiso 1 1 calc R
C2 C 0.9233(4) 0.1935(3) 0.8441(2) 0.0496(12) Uani 1 1 d .
N9 N 1.0422(4) 0.2712(4) 0.4129(3) 0.0881(19) Uani 1 1 d .
C51 C 0.9355(5) 0.3002(4) 0.5488(3) 0.0709(18) Uani 1 1 d .
H51A H 0.9978 0.3385 0.5501 0.085 Uiso 1 1 calc R
H51B H 0.9414 0.2949 0.5938 0.085 Uiso 1 1 calc R
C25 C 0.8809(5) -0.1560(4) 0.9487(3) 0.0644(16) Uani 1 1 d .
H25A H 0.9396 -0.1129 0.9787 0.097 Uiso 1 1 calc R
H25B H 0.8874 -0.2085 0.9535 0.097 Uiso 1 1 calc R
H25C H 0.8255 -0.1549 0.9585 0.097 Uiso 1 1 calc R
C16 C 0.6562(5) -0.2919(4) 0.5875(3) 0.082(2) Uani 1 1 d .
H16A H 0.6664 -0.2700 0.5501 0.122 Uiso 1 1 calc R
H16B H 0.5881 -0.3076 0.5811 0.122 Uiso 1 1 calc R
H16C H 0.6749 -0.3393 0.5920 0.122 Uiso 1 1 calc R
C50 C 0.8565(6) 0.3326(3) 0.5182(3) 0.077(2) Uani 1 1 d .
H50A H 0.8721 0.3856 0.5441 0.092 Uiso 1 1 calc R
H50B H 0.8538 0.3411 0.4742 0.092 Uiso 1 1 calc R
C71 C 0.9447(9) 0.4027(4) 0.0254(3) 0.102(4) Uani 1 1 d U
C49 C 0.6764(6) 0.2897(4) 0.4704(4) 0.085(2) Uani 1 1 d .
H49A H 0.6787 0.2895 0.4266 0.102 Uiso 1 1 calc R
H49B H 0.6777 0.3433 0.4861 0.102 Uiso 1 1 calc R
C15 C 0.8526(6) 0.3205(4) 0.3190(4) 0.082(2) Uani 1 1 d .
C29 C 0.6341(5) -0.3096(5) 0.7192(4) 0.090(2) Uani 1 1 d .
H29 H 0.5838 -0.3465 0.6824 0.107 Uiso 1 1 calc R
C69 C 1.0385(8) 0.4010(4) 0.0583(4) 0.084(3) Uani 1 1 d .
N6 N 1.0484(4) 0.2573(3) 0.7299(4) 0.113(3) Uani 1 1 d .
N12 N 0.7235(6) 0.0662(3) 0.1390(3) 0.108(3) Uani 1 1 d .
C62 C 0.7940(7) 0.4645(5) 0.0687(6) 0.103(3) Uani 1 1 d U
N15 N 0.8571(8) 0.3793(4) 0.3447(4) 0.138(4) Uani 1 1 d .
C14 C 0.7089(6) 0.2140(7) 0.2240(4) 0.113(4) Uani 1 1 d .
C28 C 0.6358(6) -0.3188(5) 0.7799(4) 0.105(3) Uani 1 1 d .
H28 H 0.5850 -0.3612 0.7847 0.126 Uiso 1 1 calc R
N14 N 0.6321(6) 0.2152(9) 0.1944(5) 0.205(7) Uani 1 1 d .
C70 C 1.0892(11) 0.3719(5) 0.0184(6) 0.186(7) Uani 1 1 d .
H70A H 1.1411 0.4184 0.0157 0.280 Uiso 1 1 calc R
H70B H 1.0423 0.3452 -0.0252 0.280 Uiso 1 1 calc R
H70C H 1.1163 0.3335 0.0396 0.280 Uiso 1 1 calc R
N32 N 0.8320(7) 0.4836(4) 0.1377(5) 0.124(3) Uani 1 1 d U
C74 C 0.7675(6) 0.4074(6) -0.0416(4) 0.099(3) Uani 1 1 d U
H74 H 0.7061 0.4076 -0.0673 0.118 Uiso 1 1 calc R
C75 C 0.8214(11) 0.4352(6) 0.0296(7) 0.126(4) Uani 1 1 d U
C68 C 1.1668(7) 0.4240(7) 0.1595(7) 0.139(5) Uani 1 1 d .
H68A H 1.1848 0.3856 0.1373 0.167 Uiso 1 1 calc R
H68B H 1.2157 0.4788 0.1675 0.167 Uiso 1 1 calc R
C73 C 0.8246(9) 0.3831(8) -0.0591(7) 0.139(5) Uani 1 1 d .
H73 H 0.7976 0.3712 -0.1050 0.167 Uiso 1 1 calc R
C72 C 0.8996(11) 0.3680(6) -0.0430(5) 0.137(5) Uani 1 1 d .
H72 H 0.9217 0.3409 -0.0687 0.164 Uiso 1 1 calc R
C61 C 0.6908(10) 0.4836(10) 0.0537(13) 0.334(17) Uani 1 1 d .
H61A H 0.6894 0.5243 0.0259 0.400 Uiso 1 1 calc R
H61B H 0.6888 0.5039 0.0947 0.400 Uiso 1 1 calc R
H61C H 0.6349 0.4337 0.0320 0.400 Uiso 1 1 calc R
N33 N 0.9792(8) 0.4914(4) 0.2713(4) 0.148(4) Uani 1 1 d U
C66 C 1.1363(9) 0.4592(10) 0.3114(4) 0.200(8) Uani 1 1 d U
H66A H 1.2019 0.4759 0.3450 0.239 Uiso 1 1 calc R
H66B H 1.0998 0.4024 0.3117 0.239 Uiso 1 1 calc R
N34 N 1.1411(6) 0.4672(7) 0.2484(3) 0.144(4) Uani 1 1 d .
C67 C 1.1643(9) 0.4023(10) 0.2185(9) 0.187(8) Uani 1 1 d .
H67A H 1.2274 0.4013 0.2465 0.224 Uiso 1 1 calc R
H67B H 1.1140 0.3484 0.2113 0.224 Uiso 1 1 calc R
C63 C 0.8152(12) 0.5083(7) 0.1944(9) 0.186(7) Uani 1 1 d U
H63A H 0.7660 0.4619 0.2009 0.223 Uiso 1 1 calc R
H63B H 0.7890 0.5519 0.1864 0.223 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N33 C64 C63 112.7(7) . .
C66 C65 N33 112.0(7) . .
C75 N31 C71 111.9(9) . .
C75 N31 Mn4 130.3(8) . .
C71 N31 Mn4 117.5(5) . .
C11 N11 Mn1 153.9(3) . 2_756
N11 C11 Mo2 176.4(3) . .
C14 Mo2 C12 69.3(4) . .
C14 Mo2 C9 145.0(3) . .
C12 Mo2 C9 145.6(2) . .
C14 Mo2 C13 82.0(2) . .
C12 Mo2 C13 86.05(17) . .
C9 Mo2 C13 99.96(19) . .
C14 Mo2 C8 76.28(19) . .
C12 Mo2 C8 109.6(2) . .
C9 Mo2 C8 84.06(18) . .
C13 Mo2 C8 146.00(16) . .
C14 Mo2 C11 137.2(2) . .
C12 Mo2 C11 75.1(2) . .
C9 Mo2 C11 74.61(19) . .
C13 Mo2 C11 72.51(15) . .
C8 Mo2 C11 139.72(15) . .
C14 Mo2 C10 119.1(3) . .
C12 Mo2 C10 77.46(17) . .
C9 Mo2 C10 78.6(2) . .
C13 Mo2 C10 145.03(15) . .
C8 Mo2 C10 68.96(15) . .
C11 Mo2 C10 73.51(15) . .
C14 Mo2 C15 73.1(4) . .
C12 Mo2 C15 139.9(3) . .
C9 Mo2 C15 73.7(3) . .
C13 Mo2 C15 75.23(18) . .
C8 Mo2 C15 73.62(19) . .
C11 Mo2 C15 129.3(2) . .
C10 Mo2 C15 135.14(19) . .
C6 Mo1 C5 105.9(2) . .
C6 Mo1 C7 77.22(19) . .
C5 Mo1 C7 71.14(18) . .
C6 Mo1 C3 166.9(2) . .
C5 Mo1 C3 82.62(17) . .
C7 Mo1 C3 115.38(16) . .
C6 Mo1 C4 81.18(18) . .
C5 Mo1 C4 72.59(19) . .
C7 Mo1 C4 130.17(16) . .
C3 Mo1 C4 92.24(16) . .
C6 Mo1 C1 95.43(17) . .
C5 Mo1 C1 134.32(17) . .
C7 Mo1 C1 75.10(15) . .
C3 Mo1 C1 85.01(15) . .
C4 Mo1 C1 151.87(16) . .
C6 Mo1 C2 82.6(2) . .
C5 Mo1 C2 147.24(19) . .
C7 Mo1 C2 141.08(17) . .
C3 Mo1 C2 84.97(19) . .
C4 Mo1 C2 77.75(18) . .
C1 Mo1 C2 74.12(16) . .
N3 Mn2 N21 95.96(13) . .
N3 Mn2 N25 92.33(13) . .
N21 Mn2 N25 69.53(13) . .
N3 Mn2 N22 94.98(14) . .
N21 Mn2 N22 69.65(13) . .
N25 Mn2 N22 139.04(13) . .
N3 Mn2 N24 94.92(14) . .
N21 Mn2 N24 141.60(13) . .
N25 Mn2 N24 73.33(13) . .
N22 Mn2 N24 145.48(13) . .
N3 Mn2 N23 84.30(14) . .
N21 Mn2 N23 142.34(13) . .
N25 Mn2 N23 148.11(13) . .
N22 Mn2 N23 72.81(13) . .
N24 Mn2 N23 75.39(13) . .
N3 Mn2 O1 176.88(13) . .
N21 Mn2 O1 87.06(12) . .
N25 Mn2 O1 89.44(12) . .
N22 Mn2 O1 85.34(12) . .
N24 Mn2 O1 83.13(13) . .
N23 Mn2 O1 92.84(13) . .
N7 Mn3 N8 175.32(15) . .
N7 Mn3 N26 93.56(14) . .
N8 Mn3 N26 90.86(13) . .
N7 Mn3 N29 86.16(16) . .
N8 Mn3 N29 91.34(16) . .
N26 Mn3 N29 141.26(18) . .
N7 Mn3 N27 90.01(13) . .
N8 Mn3 N27 90.10(13) . .
N26 Mn3 N27 69.70(13) . .
N29 Mn3 N27 148.95(18) . .
N7 Mn3 N30 94.54(14) . .
N8 Mn3 N30 88.49(13) . .
N26 Mn3 N30 68.58(17) . .
N29 Mn3 N30 72.8(2) . .
N27 Mn3 N30 138.23(16) . .
N7 Mn3 N28 91.62(15) . .
N8 Mn3 N28 83.95(15) . .
N26 Mn3 N28 141.71(15) . .
N29 Mn3 N28 76.92(19) . .
N27 Mn3 N28 72.39(15) . .
N30 Mn3 N28 148.60(18) . .
N4 Mn4 N33 91.56(18) 2_766 .
N4 Mn4 N31 96.05(16) 2_766 .
N33 Mn4 N31 144.1(4) . .
N4 Mn4 N13 171.75(13) 2_766 .
N33 Mn4 N13 80.25(17) . .
N31 Mn4 N13 91.22(15) . .
N4 Mn4 N35 96.62(16) 2_766 .
N33 Mn4 N35 145.8(4) . .
N31 Mn4 N35 68.0(2) . .
N13 Mn4 N35 89.71(15) . .
N4 Mn4 N34 88.8(3) 2_766 .
N33 Mn4 N34 77.3(4) . .
N31 Mn4 N34 137.7(3) . .
N13 Mn4 N34 88.5(2) . .
N35 Mn4 N34 69.7(3) . .
N4 Mn4 N32 89.48(19) 2_766 .
N33 Mn4 N32 79.7(4) . .
N31 Mn4 N32 65.3(3) . .
N13 Mn4 N32 90.03(16) . .
N35 Mn4 N32 133.3(3) . .
N34 Mn4 N32 156.9(4) . .
N16 Mn1 N18 140.69(15) . .
N16 Mn1 N11 86.91(14) . 2_756
N18 Mn1 N11 83.28(13) . 2_756
N16 Mn1 N1 98.56(13) . .
N18 Mn1 N1 92.25(13) . .
N11 Mn1 N1 174.53(13) 2_756 .
N16 Mn1 N20 69.50(15) . .
N18 Mn1 N20 147.08(15) . .
N11 Mn1 N20 86.94(13) 2_756 .
N1 Mn1 N20 95.20(13) . .
N16 Mn1 N19 142.45(14) . .
N18 Mn1 N19 76.20(15) . .
N11 Mn1 N19 92.89(15) 2_756 .
N1 Mn1 N19 82.95(13) . .
N20 Mn1 N19 72.99(15) . .
N16 Mn1 N17 68.60(15) . .
N18 Mn1 N17 73.54(15) . .
N11 Mn1 N17 90.64(15) 2_756 .
N1 Mn1 N17 91.12(13) . .
N20 Mn1 N17 138.10(16) . .
N19 Mn1 N17 148.88(15) . .
C17 N17 C18 123.4(4) . .
C17 N17 Mn1 120.4(3) . .
C18 N17 Mn1 114.5(3) . .
C32 N25 C33 122.2(4) . .
C32 N25 Mn2 121.3(3) . .
C33 N25 Mn2 116.2(3) . .
C60 N26 C56 119.3(4) . .
C60 N26 Mn3 121.3(3) . .
C56 N26 Mn3 119.4(3) . .
C39 N22 C38 122.6(4) . .
C39 N22 Mn2 120.1(3) . .
C38 N22 Mn2 116.4(3) . .
C45 N21 C41 120.4(4) . .
C45 N21 Mn2 119.7(3) . .
C41 N21 Mn2 119.3(3) . .
C54 N27 C53 122.9(4) . .
C54 N27 Mn3 120.3(3) . .
C53 N27 Mn3 116.1(3) . .
C24 N20 C23 124.3(4) . .
C24 N20 Mn1 120.4(3) . .
C23 N20 Mn1 115.2(3) . .
C20 N18 C19 115.3(4) . .
C20 N18 Mn1 109.4(3) . .
C19 N18 Mn1 108.9(3) . .
C35 N24 C34 114.5(3) . .
C35 N24 Mn2 108.3(3) . .
C34 N24 Mn2 106.1(3) . .
C36 N23 C37 113.7(4) . .
C36 N23 Mn2 109.9(3) . .
C37 N23 Mn2 108.9(3) . .
C1 N1 Mn1 143.0(3) . .
C22 N19 C21 115.5(4) . .
C22 N19 Mn1 108.7(3) . .
C21 N19 Mn1 108.9(3) . .
N24 C34 C33 110.0(3) . .
C13 N13 Mn4 151.0(3) . .
C3 N3 Mn2 145.4(4) . .
C7 N7 Mn3 156.0(4) . .
N1 C1 Mo1 176.1(3) . .
N21 C45 C44 121.2(4) . .
N21 C45 C32 114.7(4) . .
C44 C45 C32 124.0(4) . .
C30 N16 C26 119.9(5) . .
C30 N16 Mn1 121.2(4) . .
C26 N16 Mn1 118.9(3) . .
C8 N8 Mn3 149.6(3) . .
N27 C54 C55 126.4(4) . .
N27 C54 C56 114.7(4) . .
C55 C54 C56 118.9(4) . .
C52 N28 C51 119.4(5) . .
C52 N28 Mn3 108.4(3) . .
C51 N28 Mn3 108.1(4) . .
N25 C32 C31 125.4(4) . .
N25 C32 C45 114.5(4) . .
C31 C32 C45 120.1(4) . .
N25 C33 C34 109.4(3) . .
N13 C13 Mo2 178.2(3) . .
N4 C4 Mo1 176.9(4) . .
N7 C7 Mo1 177.2(4) . .
C47 N30 C48 124.7(5) . .
C47 N30 Mn3 120.7(3) . .
C48 N30 Mn3 114.6(4) . .
N20 C24 C26 115.6(4) . .
N20 C24 C25 125.8(5) . .
C26 C24 C25 118.6(5) . .
N3 C3 Mo1 176.4(4) . .
N8 C8 Mo2 175.7(4) . .
N16 C26 C27 121.3(6) . .
N16 C26 C24 115.1(4) . .
C27 C26 C24 123.7(5) . .
N22 C39 C41 115.2(4) . .
N22 C39 C40 124.9(4) . .
C41 C39 C40 119.8(4) . .
N27 C53 C52 108.9(4) . .
N26 C60 C59 121.6(5) . .
N26 C60 C47 114.8(5) . .
C59 C60 C47 123.5(5) . .
N23 C37 C38 108.1(4) . .
C60 C59 C58 119.4(5) . .
C43 C44 C45 117.7(4) . .
N19 C21 C20 109.7(4) . .
C4 N4 Mn4 153.7(3) . 2_766
N21 C41 C42 121.5(4) . .
N21 C41 C39 114.4(4) . .
C42 C41 C39 124.1(4) . .
N17 C17 C16 125.5(6) . .
N17 C17 C30 115.2(4) . .
C16 C17 C30 119.2(5) . .
C43 C42 C41 117.9(4) . .
N5 C5 Mo1 179.4(5) . .
N16 C30 C29 120.3(6) . .
N16 C30 C17 113.7(4) . .
C29 C30 C17 126.0(6) . .
N20 C23 C22 110.3(4) . .
N22 C38 C37 108.7(4) . .
C56 C57 C58 119.2(5) . .
N26 C56 C57 121.7(4) . .
N26 C56 C54 115.1(4) . .
C57 C56 C54 123.2(4) . .
N24 C35 C36 109.5(3) . .
C57 C58 C59 118.9(5) . .
C49 N29 C50 116.1(5) . .
C49 N29 Mn3 109.7(4) . .
C50 N29 Mn3 108.0(4) . .
N18 C20 C21 108.9(4) . .
N9 C9 Mo2 177.2(5) . .
N10 C10 Mo2 177.7(4) . .
N6 C6 Mo1 176.7(7) . .
C69 N35 C68 121.8(8) . .
C69 N35 Mn4 123.1(6) . .
C68 N35 Mn4 115.0(6) . .
N19 C22 C23 108.9(4) . .
N12 C12 Mo2 179.5(7) . .
C42 C43 C44 121.1(4) . .
N23 C36 C35 108.5(4) . .
N28 C52 C53 110.2(4) . .
N30 C47 C46 124.5(6) . .
N30 C47 C60 114.4(4) . .
C46 C47 C60 121.0(6) . .
N18 C19 C18 110.4(4) . .
N17 C18 C19 108.8(4) . .
C28 C27 C26 117.5(7) . .
N30 C48 C49 109.9(5) . .
N2 C2 Mo1 178.1(6) . .
N28 C51 C50 110.0(5) . .
N29 C50 C51 112.0(5) . .
N31 C71 C69 116.0(5) . .
N31 C71 C72 127.9(12) . .
C69 C71 C72 116.1(11) . .
N29 C49 C48 110.1(5) . .
N15 C15 Mo2 175.9(7) . .
C28 C29 C30 119.5(7) . .
N35 C69 C71 115.1(6) . .
N35 C69 C70 125.9(11) . .
C71 C69 C70 119.0(9) . .
C75 C62 N32 131.9(12) . .
C75 C62 C61 129.0(14) . .
N32 C62 C61 98.8(13) . .
N14 C14 Mo2 176.4(12) . .
C29 C28 C27 121.4(6) . .
C62 N32 C63 145.4(12) . .
C62 N32 Mn4 105.6(6) . .
C63 N32 Mn4 109.0(9) . .
C73 C74 C75 102.5(10) . .
C62 C75 N31 106.2(12) . .
C62 C75 C74 126.5(14) . .
N31 C75 C74 127.3(11) . .
C67 C68 N35 109.4(8) . .
C72 C73 C74 148.0(15) . .
C73 C72 C71 101.8(14) . .
C64 N33 C65 123.4(9) . .
C64 N33 Mn4 107.8(7) . .
C65 N33 Mn4 106.7(6) . .
N34 C66 C65 106.6(12) . .
C66 N34 C67 115.1(13) . .
C66 N34 Mn4 110.5(9) . .
C67 N34 Mn4 107.3(7) . .
C68 C67 N34 104.3(10) . .
N32 C63 C64 113.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C64 N33 1.468(18) .
C64 C63 1.72(2) .
C65 C66 1.53(2) .
C65 N33 1.550(19) .
N31 C75 1.276(15) .
N31 C71 1.369(11) .
N31 Mn4 2.250(6) .
N11 C11 1.151(5) .
N11 Mn1 2.265(4) 2_756
C11 Mo2 2.146(4) .
Mo2 C14 2.123(7) .
Mo2 C12 2.134(5) .
Mo2 C9 2.144(6) .
Mo2 C13 2.146(4) .
Mo2 C8 2.146(4) .
Mo2 C10 2.147(4) .
Mo2 C15 2.156(6) .
Mo1 C6 2.126(5) .
Mo1 C5 2.129(5) .
Mo1 C7 2.129(4) .
Mo1 C3 2.141(4) .
Mo1 C4 2.148(4) .
Mo1 C1 2.156(4) .
Mo1 C2 2.186(5) .
Mn2 N3 2.245(4) .
Mn2 N21 2.253(3) .
Mn2 N25 2.266(3) .
Mn2 N22 2.275(4) .
Mn2 N24 2.305(4) .
Mn2 N23 2.306(4) .
Mn2 O1 2.323(3) .
Mn3 N7 2.244(3) .
Mn3 N8 2.246(3) .
Mn3 N26 2.253(4) .
Mn3 N29 2.278(5) .
Mn3 N27 2.285(4) .
Mn3 N30 2.316(5) .
Mn3 N28 2.317(5) .
Mn4 N4 2.243(4) 2_766
Mn4 N33 2.243(5) .
Mn4 N13 2.269(4) .
Mn4 N35 2.269(5) .
Mn4 N34 2.354(9) .
Mn4 N32 2.442(9) .
Mn1 N16 2.253(4) .
Mn1 N18 2.263(4) .
Mn1 N11 2.265(4) 2_756
Mn1 N1 2.276(4) .
Mn1 N20 2.296(4) .
Mn1 N19 2.301(4) .
Mn1 N17 2.306(4) .
N17 C17 1.263(7) .
N17 C18 1.458(6) .
N25 C32 1.272(5) .
N25 C33 1.452(5) .
N26 C60 1.331(6) .
N26 C56 1.338(6) .
N22 C39 1.274(5) .
N22 C38 1.453(6) .
N21 C45 1.318(5) .
N21 C41 1.335(5) .
N27 C54 1.286(5) .
N27 C53 1.446(5) .
N20 C24 1.265(6) .
N20 C23 1.436(7) .
N18 C20 1.458(6) .
N18 C19 1.460(6) .
N24 C35 1.461(5) .
N24 C34 1.475(6) .
N23 C36 1.465(6) .
N23 C37 1.477(6) .
N1 C1 1.154(5) .
N19 C22 1.458(6) .
N19 C21 1.459(6) .
C34 C33 1.496(6) .
N13 C13 1.147(5) .
N3 C3 1.144(5) .
N7 C7 1.150(5) .
C45 C44 1.396(6) .
C45 C32 1.498(6) .
N16 C30 1.319(6) .
N16 C26 1.351(6) .
N8 C8 1.151(5) .
C54 C55 1.480(6) .
C54 C56 1.481(6) .
N28 C52 1.440(7) .
N28 C51 1.443(7) .
C32 C31 1.478(6) .
C4 N4 1.154(6) .
N30 C47 1.296(7) .
N30 C48 1.459(8) .
C24 C26 1.468(8) .
C24 C25 1.501(6) .
C26 C27 1.371(8) .
C39 C41 1.479(6) .
C39 C40 1.506(6) .
C53 C52 1.484(7) .
C60 C59 1.372(8) .
C60 C47 1.480(8) .
C37 C38 1.506(7) .
C59 C58 1.373(9) .
C44 C43 1.367(7) .
C21 C20 1.504(7) .
N4 Mn4 2.243(4) 2_766
C41 C42 1.381(6) .
C17 C16 1.481(7) .
C17 C30 1.491(8) .
C42 C43 1.362(7) .
C5 N5 1.170(7) .
C30 C29 1.371(8) .
C23 C22 1.505(8) .
C57 C56 1.371(6) .
C57 C58 1.372(7) .
C35 C36 1.496(7) .
N29 C49 1.422(9) .
N29 C50 1.477(9) .
C9 N9 1.137(7) .
C10 N10 1.144(5) .
C6 N6 1.163(7) .
N35 C69 1.230(9) .
N35 C68 1.437(11) .
C12 N12 1.146(7) .
C47 C46 1.472(7) .
C19 C18 1.489(8) .
N2 C2 1.149(7) .
C27 C28 1.352(11) .
C48 C49 1.519(11) .
C51 C50 1.485(10) .
C71 C69 1.400(13) .
C71 C72 1.420(10) .
C15 N15 1.112(8) .
C29 C28 1.340(11) .
C69 C70 1.523(10) .
C62 C75 1.232(14) .
C62 N32 1.399(13) .
C62 C61 1.670(16) .
C14 N14 1.158(9) .
N32 C63 1.424(15) .
C74 C73 1.254(15) .
C74 C75 1.462(15) .
C68 C67 1.374(18) .
C73 C72 1.216(16) .
C66 N34 1.418(12) .
N34 C67 1.478(18) .
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 0.014 0.500 0.497 1491.3 533.0
