#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210064.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_7210064
loop_
_publ_author_name
'Hutin, Marie'
'Yvon, Carine'
'Yan, Jun'
'Macdonell, Andrew'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Programming the assembly of carboxylic acid-functionalised hybrid
 polyoxometalates
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4422
_journal_paper_doi               10.1039/c3ce26816k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C72 H146 Mn Mo6 N7 O30'
_chemical_formula_weight         2220.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.794(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2400(6)
_cell_length_b                   27.2040(11)
_cell_length_c                   20.4735(8)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.17
_cell_volume                     9597.3(6)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II Quasar CCD'
_diffrn_measurement_method       'ω & π 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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74010
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.91
_refine_diff_density_rms         0.13
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         18657
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+18.2824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                10601
_reflns_number_total             18657
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce26816k.txt
_cod_data_source_block           mh242cy
_cod_depositor_comments
;
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      P2(1)/n
_cod_database_code               7210064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.86042(3) 0.07921(2) 0.54479(3) 0.02298(14) Uani 1 1 d . . .
Mo2 Mo 0.81186(3) -0.02280(2) 0.46315(3) 0.02240(14) Uani 1 1 d . . .
Mo3 Mo 1.04869(3) 0.10060(2) 0.58314(3) 0.02369(14) Uani 1 1 d . . .
Mo4 Mo 0.37724(4) 0.09106(2) 0.96251(3) 0.02851(16) Uani 1 1 d . . .
Mo5 Mo 0.41248(4) 0.06065(2) 1.11888(3) 0.03134(17) Uani 1 1 d . . .
Mo6 Mo 0.46428(4) 0.03039(2) 0.84231(3) 0.03612(18) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.0000 0.5000 0.0173(3) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.0000 1.0000 0.0230(3) Uani 1 2 d S . .
O1 O 0.7622(2) -0.07222(16) 0.4903(2) 0.0322(12) Uani 1 1 d . . .
O2 O 0.7489(3) 0.00839(16) 0.4131(2) 0.0348(12) Uani 1 1 d . . .
O3 O 0.8140(2) 0.01491(14) 0.5425(2) 0.0237(10) Uani 1 1 d . . .
O4 O 0.7989(2) 0.11396(15) 0.4972(2) 0.0323(12) Uani 1 1 d . . .
O5 O 0.8390(3) 0.09401(16) 0.6228(2) 0.0334(12) Uani 1 1 d . . .
O6 O 0.9552(2) 0.11501(14) 0.5343(2) 0.0204(10) Uani 1 1 d . . .
O7 O 0.9710(2) 0.02955(14) 0.58216(19) 0.0211(10) Uani 1 1 d . . .
O8 O 1.0220(3) 0.11462(16) 0.6602(2) 0.0345(12) Uani 1 1 d . . .
O9 O 1.1255(2) 0.05204(14) 0.60319(19) 0.0230(10) Uani 1 1 d . . .
O10 O 1.1057(3) 0.14826(15) 0.5588(2) 0.0342(12) Uani 1 1 d . . .
O11 O 1.0695(2) 0.05524(14) 0.48762(19) 0.0208(10) Uani 1 1 d . . .
O12 O 0.9071(2) 0.03667(14) 0.45737(19) 0.0198(10) Uani 1 1 d . . .
O13 O 0.4483(3) 0.09512(17) 1.1817(2) 0.0422(13) Uani 1 1 d . . .
O14 O 0.4315(3) -0.00481(16) 1.1497(2) 0.0339(12) Uani 1 1 d . . .
O15 O 0.3136(3) 0.06117(17) 1.1258(2) 0.0390(13) Uani 1 1 d . . .
O16 O 0.5326(3) 0.03597(15) 1.0847(2) 0.0285(11) Uani 1 1 d . . .
O17 O 0.4233(3) 0.10502(15) 1.0477(2) 0.0269(11) Uani 1 1 d . . .
O18 O 0.3933(3) 0.01618(14) 1.0181(2) 0.0254(11) Uani 1 1 d . . .
O19 O 0.2802(3) 0.09305(17) 0.9761(2) 0.0395(13) Uani 1 1 d . . .
O20 O 0.3979(3) 0.14511(16) 0.9256(2) 0.0371(12) Uani 1 1 d . . .
O21 O 0.3737(3) 0.04651(15) 0.8908(2) 0.0308(11) Uani 1 1 d . . .
O22 O 0.5029(3) 0.06100(15) 0.9488(2) 0.0277(11) Uani 1 1 d . . .
O23 O 0.4847(3) 0.08488(18) 0.8064(2) 0.0522(15) Uani 1 1 d . . .
O24 O 0.4227(3) -0.00456(19) 0.7820(2) 0.0511(15) Uani 1 1 d . . .
O25 O 1.1337(3) 0.0839(2) 0.2896(3) 0.0591(17) Uani 1 1 d . . .
O26 O 1.2359(3) 0.1626(2) 0.1948(3) 0.0539(15) Uani 1 1 d . . .
O27 O 1.1761(3) 0.10059(19) 0.1443(3) 0.0506(15) Uani 1 1 d . . .
H27 H 1.2215 0.0897 0.1414 0.076 Uiso 1 1 calc R . .
O28 O 0.6431(3) 0.17339(17) 1.0553(3) 0.0424(13) Uani 1 1 d . . .
O29 O 0.7139(3) 0.27901(18) 1.0326(3) 0.0445(14) Uani 1 1 d . . .
H29 H 0.6823 0.3008 1.0436 0.067 Uiso 1 1 calc R . .
O30 O 0.7175(3) 0.2632(2) 1.1396(3) 0.0571(16) Uani 1 1 d . . .
N1 N 1.0070(3) 0.08290(19) 0.3144(2) 0.0276(13) Uani 1 1 d . . .
H1 H 0.9613 0.0936 0.3003 0.033 Uiso 1 1 calc R . .
N2 N 0.6954(3) 0.10514(19) 1.0106(3) 0.0316(14) Uani 1 1 d . . .
H2 H 0.7394 0.0926 0.9977 0.038 Uiso 1 1 calc R . .
N3 N 0.4095(3) 0.24729(18) 0.1062(3) 0.0301(14) Uani 1 1 d . B .
N4 N 0.6495(3) 0.9923(2) 0.6680(3) 0.0305(14) Uani 1 1 d . . .
N5 N 0.7289(6) 0.3765(3) 0.2668(4) 0.088(3) Uani 1 1 d . . .
N6 N 0.8571(6) 0.1359(4) 0.2740(6) 0.135(5) Uani 1 1 d . . .
N7 N 0.8626(6) 0.0583(4) 0.9866(5) 0.096(3) Uani 1 1 d . . .
C1 C 1.0078(4) 0.0552(2) 0.3762(3) 0.0230(15) Uani 1 1 d . . .
C2 C 1.0660(4) 0.0801(2) 0.4249(3) 0.0273(16) Uani 1 1 d . . .
H2A H 1.1183 0.0800 0.4062 0.033 Uiso 1 1 calc R . .
H2B H 1.0504 0.1147 0.4314 0.033 Uiso 1 1 calc R . .
C3 C 0.9233(4) 0.0611(2) 0.3975(3) 0.0232(15) Uani 1 1 d . . .
H3A H 0.9120 0.0966 0.4024 0.028 Uiso 1 1 calc R . .
H3B H 0.8881 0.0481 0.3625 0.028 Uiso 1 1 calc R . .
C4 C 0.9699(4) -0.0024(2) 0.6389(3) 0.0266(16) Uani 1 1 d . . .
H4A H 0.9172 -0.0020 0.6567 0.032 Uiso 1 1 calc R . .
H4B H 1.0063 0.0107 0.6730 0.032 Uiso 1 1 calc R . .
C5 C 1.0671(4) 0.0940(3) 0.2766(4) 0.0384(19) Uani 1 1 d . . .
C6 C 1.0415(4) 0.1182(3) 0.2117(4) 0.047(2) Uani 1 1 d . . .
H6A H 1.0397 0.0929 0.1769 0.057 Uiso 1 1 calc R . .
H6B H 0.9885 0.1316 0.2156 0.057 Uiso 1 1 calc R . .
C7 C 1.0959(5) 0.1593(3) 0.1920(4) 0.043(2) Uani 1 1 d . . .
C8 C 1.1775(5) 0.1411(3) 0.1792(4) 0.0368(19) Uani 1 1 d . . .
C9 C 1.0998(6) 0.1980(3) 0.2448(4) 0.075(3) Uani 1 1 d . . .
H9A H 1.1216 0.1836 0.2853 0.113 Uiso 1 1 calc R . .
H9B H 1.0475 0.2104 0.2524 0.113 Uiso 1 1 calc R . .
H9C H 1.1329 0.2251 0.2311 0.113 Uiso 1 1 calc R . .
C10 C 1.0626(5) 0.1813(3) 0.1276(4) 0.064(3) Uani 1 1 d . . .
H10A H 1.0980 0.2066 0.1119 0.096 Uiso 1 1 calc R . .
H10B H 1.0118 0.1961 0.1352 0.096 Uiso 1 1 calc R . .
H10C H 1.0568 0.1553 0.0947 0.096 Uiso 1 1 calc R . .
C11 C 0.6285(4) 0.0719(2) 1.0099(3) 0.0285(16) Uani 1 1 d . . .
C12 C 0.5968(4) 0.0696(2) 1.0794(3) 0.0319(17) Uani 1 1 d . . .
H12A H 0.6391 0.0593 1.1103 0.038 Uiso 1 1 calc R . .
H12B H 0.5798 0.1028 1.0923 0.038 Uiso 1 1 calc R . .
C13 C 0.5688(4) 0.0920(2) 0.9587(3) 0.0303(17) Uani 1 1 d . . .
H13A H 0.5511 0.1248 0.9730 0.036 Uiso 1 1 calc R . .
H13B H 0.5947 0.0962 0.9166 0.036 Uiso 1 1 calc R . .
C14 C 0.3371(4) -0.0224(2) 1.0115(4) 0.0327(17) Uani 1 1 d . . .
H14A H 0.2964 -0.0123 0.9791 0.039 Uiso 1 1 calc R . .
H14B H 0.3120 -0.0270 1.0539 0.039 Uiso 1 1 calc R . .
C15 C 0.6970(5) 0.1528(3) 1.0287(4) 0.0390(19) Uani 1 1 d . . .
C16 C 0.7706(5) 0.1812(3) 1.0130(4) 0.050(2) Uani 1 1 d . . .
H16A H 0.8125 0.1576 1.0038 0.060 Uiso 1 1 calc R . .
H16B H 0.7607 0.2012 0.9732 0.060 Uiso 1 1 calc R . .
C17 C 0.7975(4) 0.2148(3) 1.0687(4) 0.041(2) Uani 1 1 d . . .
C18 C 0.7379(4) 0.2535(3) 1.0856(4) 0.041(2) Uani 1 1 d . . .
C19 C 0.8717(5) 0.2410(3) 1.0475(5) 0.063(3) Uani 1 1 d . . .
H19A H 0.8588 0.2642 1.0123 0.095 Uiso 1 1 calc R . .
H19B H 0.9086 0.2165 1.0319 0.095 Uiso 1 1 calc R . .
H19C H 0.8951 0.2587 1.0848 0.095 Uiso 1 1 calc R . .
C20 C 0.8151(5) 0.1827(3) 1.1300(4) 0.060(3) Uani 1 1 d . . .
H20A H 0.8441 0.2021 1.1628 0.090 Uiso 1 1 calc R . .
H20B H 0.8461 0.1541 1.1177 0.090 Uiso 1 1 calc R . .
H20C H 0.7662 0.1714 1.1481 0.090 Uiso 1 1 calc R . .
C21 C 0.4590(4) 0.2701(2) 0.0532(3) 0.0347(18) Uani 1 1 d . . .
H21A H 0.4277 0.2956 0.0302 0.042 Uiso 1 1 calc R . .
H21B H 0.5040 0.2867 0.0748 0.042 Uiso 1 1 calc R . .
C22 C 0.4890(4) 0.2348(2) 0.0031(4) 0.0372(19) Uani 1 1 d . . .
H22A H 0.4453 0.2153 -0.0158 0.045 Uiso 1 1 calc R . .
H22B H 0.5264 0.2118 0.0244 0.045 Uiso 1 1 calc R . .
C23 C 0.5289(4) 0.2625(3) -0.0516(3) 0.0389(19) Uani 1 1 d . . .
H23A H 0.4894 0.2814 -0.0772 0.047 Uiso 1 1 calc R . .
H23B H 0.5663 0.2863 -0.0319 0.047 Uiso 1 1 calc R . .
C24 C 0.5713(5) 0.2293(3) -0.0971(4) 0.055(2) Uani 1 1 d . . .
H24A H 0.6151 0.2137 -0.0734 0.082 Uiso 1 1 calc R . .
H24B H 0.5908 0.2486 -0.1336 0.082 Uiso 1 1 calc R . .
H24C H 0.5358 0.2038 -0.1140 0.082 Uiso 1 1 calc R . .
C25 C 0.3389(4) 0.2220(2) 0.0759(4) 0.0338(18) Uani 1 1 d . . .
H25A H 0.3567 0.1948 0.0480 0.041 Uiso 1 1 calc R . .
H25B H 0.3089 0.2073 0.1114 0.041 Uiso 1 1 calc R . .
C26 C 0.2859(5) 0.2543(3) 0.0357(4) 0.054(2) Uani 1 1 d . . .
H26A H 0.2625 0.2791 0.0645 0.065 Uiso 1 1 calc R . .
H26B H 0.3166 0.2720 0.0031 0.065 Uiso 1 1 calc R . .
C27 C 0.2226(5) 0.2262(3) 0.0009(4) 0.062(3) Uani 1 1 d . . .
H27A H 0.1935 0.2073 0.0333 0.074 Uiso 1 1 calc R . .
H27B H 0.2460 0.2025 -0.0293 0.074 Uiso 1 1 calc R . .
C28 C 0.1667(6) 0.2589(4) -0.0374(5) 0.098(4) Uani 1 1 d . . .
H28A H 0.1451 0.2835 -0.0081 0.148 Uiso 1 1 calc R . .
H28B H 0.1246 0.2389 -0.0565 0.148 Uiso 1 1 calc R . .
H28C H 0.1942 0.2754 -0.0723 0.148 Uiso 1 1 calc R . .
C29 C 0.3861(4) 0.2901(2) 0.1492(3) 0.0322(17) Uani 1 1 d . . .
H29A H 0.4338 0.3079 0.1635 0.039 Uiso 1 1 calc R . .
H29B H 0.3542 0.3131 0.1222 0.039 Uiso 1 1 calc R . .
C30 C 0.3417(5) 0.2772(3) 0.2089(3) 0.0390(19) Uani 1 1 d . . .
H30A H 0.3745 0.2568 0.2387 0.047 Uiso 1 1 calc R . .
H30B H 0.2950 0.2579 0.1959 0.047 Uiso 1 1 calc R . .
C31 C 0.3175(5) 0.3237(3) 0.2440(4) 0.049(2) Uani 1 1 d . . .
H31A H 0.3646 0.3432 0.2553 0.059 Uiso 1 1 calc R . .
H31B H 0.2846 0.3437 0.2138 0.059 Uiso 1 1 calc R . .
C32 C 0.2739(6) 0.3144(3) 0.3053(4) 0.073(3) Uani 1 1 d . . .
H32A H 0.2278 0.2945 0.2948 0.109 Uiso 1 1 calc R . .
H32B H 0.2581 0.3459 0.3240 0.109 Uiso 1 1 calc R . .
H32C H 0.3075 0.2968 0.3369 0.109 Uiso 1 1 calc R . .
C33 C 0.4563(4) 0.2094(2) 0.1444(4) 0.0369(19) Uani 1 1 d . . .
H33A H 0.4704 0.1826 0.1142 0.044 Uiso 1 1 calc R A 1
H33B H 0.4228 0.1949 0.1778 0.044 Uiso 1 1 calc R A 1
C34 C 0.5300(5) 0.2283(3) 0.1783(4) 0.058(2) Uani 1 1 d . B 1
H34A H 0.5675 0.2382 0.1452 0.069 Uiso 1 1 calc R B 1
H34B H 0.5178 0.2577 0.2047 0.069 Uiso 1 1 calc R B 1
C35 C 0.5658(6) 0.1894(4) 0.2221(5) 0.079(3) Uani 1 1 d D B 1
H35A H 0.5644 0.1573 0.1991 0.095 Uiso 1 1 calc R B 1
H35B H 0.6208 0.1977 0.2321 0.095 Uiso 1 1 calc R B 1
C36 C 0.5247(8) 0.1855(4) 0.2819(6) 0.066(4) Uani 0.70 1 d PD B 1
H36A H 0.5154 0.2184 0.2993 0.099 Uiso 1 1 calc R B 1
H36B H 0.5558 0.1665 0.3138 0.099 Uiso 1 1 calc R B 1
H36C H 0.4750 0.1689 0.2734 0.099 Uiso 1 1 calc R B 1
C36' C 0.6262(15) 0.1925(11) 0.2733(13) 0.065(9) Uiso 0.30 1 d PD C 2
C37 C 0.6858(4) 1.0003(3) 0.7358(3) 0.0379(19) Uani 1 1 d . . .
H37A H 0.6551 1.0254 0.7586 0.045 Uiso 1 1 calc R . .
H37B H 0.6821 0.9692 0.7607 0.045 Uiso 1 1 calc R . .
C38 C 0.7701(4) 1.0165(3) 0.7368(4) 0.045(2) Uani 1 1 d . . .
H38A H 0.8026 0.9893 0.7207 0.054 Uiso 1 1 calc R . .
H38B H 0.7757 1.0448 0.7070 0.054 Uiso 1 1 calc R . .
C39 C 0.7980(5) 1.0307(3) 0.8036(4) 0.054(2) Uani 1 1 d . . .
H39A H 0.7872 1.0037 0.8343 0.065 Uiso 1 1 calc R . .
H39B H 0.7690 1.0601 0.8178 0.065 Uiso 1 1 calc R . .
C40 C 0.8853(5) 1.0421(3) 0.8068(4) 0.062(3) Uani 1 1 d . . .
H40A H 0.9147 1.0115 0.8033 0.093 Uiso 1 1 calc R . .
H40B H 0.8988 1.0581 0.8485 0.093 Uiso 1 1 calc R . .
H40C H 0.8981 1.0641 0.7708 0.093 Uiso 1 1 calc R . .
C41 C 0.6923(4) 0.9513(2) 0.6339(4) 0.0362(19) Uani 1 1 d . . .
H41A H 0.6750 0.9510 0.5873 0.043 Uiso 1 1 calc R . .
H41B H 0.7484 0.9591 0.6356 0.043 Uiso 1 1 calc R . .
C42 C 0.6812(4) 0.9005(3) 0.6617(4) 0.045(2) Uani 1 1 d . . .
H42A H 0.6251 0.8938 0.6656 0.054 Uiso 1 1 calc R . .
H42B H 0.7058 0.8987 0.7060 0.054 Uiso 1 1 calc R . .
C43 C 0.7170(5) 0.8613(3) 0.6179(5) 0.062(3) Uani 1 1 d . . .
H43A H 0.6969 0.8662 0.5726 0.074 Uiso 1 1 calc R . .
H43B H 0.7739 0.8664 0.6181 0.074 Uiso 1 1 calc R . .
C44 C 0.7018(6) 0.8103(3) 0.6369(5) 0.082(3) Uani 1 1 d . . .
H44A H 0.7191 0.8053 0.6825 0.123 Uiso 1 1 calc R . .
H44B H 0.7302 0.7880 0.6086 0.123 Uiso 1 1 calc R . .
H44C H 0.6461 0.8036 0.6323 0.123 Uiso 1 1 calc R . .
C45 C 0.5649(4) 0.9800(3) 0.6766(3) 0.0355(18) Uani 1 1 d . . .
H45A H 0.5386 1.0091 0.6946 0.043 Uiso 1 1 calc R . .
H45B H 0.5614 0.9531 0.7090 0.043 Uiso 1 1 calc R . .
C46 C 0.5220(4) 0.9644(4) 0.6138(4) 0.060(3) Uani 1 1 d . . .
H46A H 0.5200 0.9925 0.5832 0.072 Uiso 1 1 calc R . .
H46B H 0.5513 0.9376 0.5931 0.072 Uiso 1 1 calc R . .
C47 C 0.4412(4) 0.9471(3) 0.6250(4) 0.050(2) Uani 1 1 d . . .
H47A H 0.4104 0.9747 0.6421 0.060 Uiso 1 1 calc R . .
H47B H 0.4427 0.9208 0.6584 0.060 Uiso 1 1 calc R . .
C48 C 0.4021(6) 0.9278(5) 0.5627(5) 0.116(5) Uani 1 1 d . . .
H48A H 0.4208 0.9463 0.5252 0.174 Uiso 1 1 calc R . .
H48B H 0.3458 0.9319 0.5651 0.174 Uiso 1 1 calc R . .
H48C H 0.4145 0.8929 0.5575 0.174 Uiso 1 1 calc R . .
C49 C 0.6576(4) 1.0385(2) 0.6275(3) 0.0347(18) Uani 1 1 d . . .
H49A H 0.6271 1.0341 0.5861 0.042 Uiso 1 1 calc R . .
H49B H 0.7127 1.0420 0.6162 0.042 Uiso 1 1 calc R . .
C50 C 0.6318(4) 1.0858(3) 0.6592(4) 0.0401(19) Uani 1 1 d . . .
H50A H 0.5786 1.0816 0.6751 0.048 Uiso 1 1 calc R . .
H50B H 0.6666 1.0931 0.6973 0.048 Uiso 1 1 calc R . .
C51 C 0.6329(5) 1.1283(3) 0.6119(4) 0.050(2) Uani 1 1 d . . .
H51A H 0.5991 1.1204 0.5734 0.060 Uiso 1 1 calc R . .
H51B H 0.6864 1.1328 0.5967 0.060 Uiso 1 1 calc R . .
C52 C 0.6056(6) 1.1760(3) 0.6420(5) 0.076(3) Uani 1 1 d . . .
H52A H 0.5530 1.1716 0.6580 0.114 Uiso 1 1 calc R . .
H52B H 0.6052 1.2021 0.6090 0.114 Uiso 1 1 calc R . .
H52C H 0.6408 1.1851 0.6785 0.114 Uiso 1 1 calc R . .
C53 C 0.7478(7) 0.3744(4) 0.1969(5) 0.087(4) Uani 1 1 d . . .
H53A H 0.7047 0.3897 0.1712 0.105 Uiso 1 1 calc R . .
H53B H 0.7505 0.3394 0.1837 0.105 Uiso 1 1 calc R . .
C54 C 0.8227(8) 0.3992(4) 0.1786(5) 0.089(4) Uani 1 1 d . . .
H54A H 0.8622 0.3947 0.2143 0.107 Uiso 1 1 calc R . .
H54B H 0.8137 0.4349 0.1728 0.107 Uiso 1 1 calc R . .
C55 C 0.8525(7) 0.3773(4) 0.1155(6) 0.095(4) Uani 1 1 d . . .
H55A H 0.8755 0.3446 0.1249 0.114 Uiso 1 1 calc R . .
H55B H 0.8084 0.3727 0.0840 0.114 Uiso 1 1 calc R . .
C56 C 0.9121(6) 0.4093(5) 0.0852(6) 0.114(5) Uani 1 1 d . . .
H56A H 0.8879 0.4402 0.0708 0.171 Uiso 1 1 calc R . .
H56B H 0.9336 0.3924 0.0476 0.171 Uiso 1 1 calc R . .
H56C H 0.9539 0.4163 0.1175 0.171 Uiso 1 1 calc R . .
C57 C 0.7360(7) 0.4295(3) 0.2910(5) 0.095(4) Uani 1 1 d . E .
H57A H 0.7886 0.4418 0.2820 0.114 Uiso 1 1 calc R . .
H57B H 0.7301 0.4299 0.3390 0.114 Uiso 1 1 calc R . .
C58 C 0.6762(7) 0.4645(4) 0.2597(5) 0.101(4) Uani 1 1 d . . .
H58A H 0.6232 0.4545 0.2715 0.122 Uiso 1 1 calc R D 1
H58B H 0.6794 0.4634 0.2115 0.122 Uiso 1 1 calc R D 1
C59 C 0.6934(8) 0.5165(5) 0.2845(6) 0.119(5) Uiso 1 1 d D E 1
H59A H 0.7495 0.5237 0.2819 0.143 Uiso 1 1 calc R E 1
H59B H 0.6644 0.5409 0.2574 0.143 Uiso 1 1 calc R E 1
C60 C 0.6698(10) 0.5196(7) 0.3516(8) 0.126(7) Uiso 0.70 1 d PD E 1
H60A H 0.6193 0.5036 0.3557 0.190 Uiso 1 1 calc R E 1
H60B H 0.6658 0.5542 0.3644 0.190 Uiso 1 1 calc R E 1
H60C H 0.7084 0.5031 0.3801 0.190 Uiso 1 1 calc R E 1
C60' C 0.757(2) 0.5496(15) 0.259(2) 0.126(16) Uiso 0.30 1 d PD F 2
C61 C 0.6474(6) 0.3555(4) 0.2721(6) 0.089(4) Uani 1 1 d . . .
H61A H 0.6121 0.3740 0.2420 0.107 Uiso 1 1 calc R . .
H61B H 0.6479 0.3210 0.2569 0.107 Uiso 1 1 calc R . .
C62 C 0.6141(7) 0.3566(5) 0.3391(6) 0.105(4) Uani 1 1 d . . .
H62A H 0.6125 0.3910 0.3548 0.126 Uiso 1 1 calc R . .
H62B H 0.6482 0.3377 0.3697 0.126 Uiso 1 1 calc R . .
C63 C 0.5323(7) 0.3349(5) 0.3384(6) 0.107(4) Uani 1 1 d . . .
H63A H 0.4998 0.3522 0.3050 0.129 Uiso 1 1 calc R . .
H63B H 0.5350 0.2999 0.3256 0.129 Uiso 1 1 calc R . .
C64 C 0.4942(8) 0.3386(5) 0.4028(7) 0.144(6) Uani 1 1 d . . .
H64A H 0.5273 0.3231 0.4367 0.216 Uiso 1 1 calc R . .
H64B H 0.4439 0.3217 0.4002 0.216 Uiso 1 1 calc R . .
H64C H 0.4863 0.3732 0.4137 0.216 Uiso 1 1 calc R . .
C65 C 0.7875(6) 0.3466(3) 0.3078(5) 0.083(4) Uani 1 1 d . H .
H65A H 0.7791 0.3532 0.3545 0.099 Uiso 1 1 calc R . .
H65B H 0.8404 0.3580 0.2980 0.099 Uiso 1 1 calc R . .
C66 C 0.7831(8) 0.2903(4) 0.2962(6) 0.124(5) Uani 1 1 d . . .
H66A H 0.7371 0.2769 0.3179 0.149 Uiso 1 1 calc R G 1
H66B H 0.7769 0.2837 0.2488 0.149 Uiso 1 1 calc R G 1
C67 C 0.8558(8) 0.2647(4) 0.3230(7) 0.145(8) Uani 1 1 d . H 1
H67A H 0.8499 0.2285 0.3217 0.175 Uiso 1 1 calc R H 1
H67B H 0.8685 0.2751 0.3684 0.175 Uiso 1 1 calc R H 1
C68 C 0.9181(14) 0.2821(9) 0.2758(12) 0.160(12) Uiso 0.60 1 d P H 1
H68A H 0.8928 0.2959 0.2363 0.240 Uiso 1 1 calc R H 1
H68B H 0.9507 0.2542 0.2638 0.240 Uiso 1 1 calc R H 1
H68C H 0.9504 0.3074 0.2972 0.240 Uiso 1 1 calc R H 1
C68' C 0.848(2) 0.2082(17) 0.328(2) 0.170(17) Uiso 0.40 1 d P I 2
C69 C 0.7972(11) 0.1272(6) 0.2954(8) 0.135(6) Uiso 1 1 d . . .
C70 C 0.7166(11) 0.1101(7) 0.3178(9) 0.210(8) Uiso 1 1 d . . .
H70A H 0.7128 0.1156 0.3649 0.315 Uiso 1 1 calc R . .
H70B H 0.7099 0.0750 0.3083 0.315 Uiso 1 1 calc R . .
H70C H 0.6759 0.1289 0.2944 0.315 Uiso 1 1 calc R . .
C71 C 0.8739(6) 0.0175(5) 0.9844(5) 0.075(3) Uani 1 1 d . . .
C72 C 0.8839(7) -0.0368(4) 0.9822(6) 0.107(4) Uani 1 1 d . . .
H72A H 0.8344 -0.0528 0.9910 0.161 Uiso 1 1 calc R . .
H72B H 0.9230 -0.0469 1.0153 0.161 Uiso 1 1 calc R . .
H72C H 0.9008 -0.0466 0.9388 0.161 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
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 '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'
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'
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
O5 Mo1 O4 104.9(2) . .
O5 Mo1 O6 101.30(19) . .
O4 Mo1 O6 99.83(19) . .
O5 Mo1 O3 97.80(19) . .
O4 Mo1 O3 103.9(2) . .
O6 Mo1 O3 144.40(17) . .
O5 Mo1 O12 160.60(18) . .
O4 Mo1 O12 93.45(18) . .
O6 Mo1 O12 81.26(15) . .
O3 Mo1 O12 71.25(15) . .
O5 Mo1 O7 91.54(18) . .
O4 Mo1 O7 162.27(18) . .
O6 Mo1 O7 69.90(15) . .
O3 Mo1 O7 79.88(15) . .
O12 Mo1 O7 71.11(14) . .
O2 Mo2 O1 105.9(2) . .
O2 Mo2 O3 103.8(2) . .
O1 Mo2 O3 98.20(19) . .
O2 Mo2 O9 98.2(2) . 3_756
O1 Mo2 O9 101.71(19) . 3_756
O3 Mo2 O9 144.86(17) . 3_756
O2 Mo2 O12 93.48(18) . .
O1 Mo2 O12 159.76(18) . .
O3 Mo2 O12 70.99(15) . .
O9 Mo2 O12 80.73(15) 3_756 .
O2 Mo2 O11 161.94(19) . 3_756
O1 Mo2 O11 90.21(18) . 3_756
O3 Mo2 O11 81.28(15) . 3_756
O9 Mo2 O11 70.06(15) 3_756 3_756
O12 Mo2 O11 71.56(13) . 3_756
O8 Mo3 O10 105.9(2) . .
O8 Mo3 O9 99.3(2) . .
O10 Mo3 O9 100.73(19) . .
O8 Mo3 O6 101.1(2) . .
O10 Mo3 O6 100.07(19) . .
O9 Mo3 O6 145.47(17) . .
O8 Mo3 O11 160.53(18) . .
O10 Mo3 O11 92.97(19) . .
O9 Mo3 O11 72.08(15) . .
O6 Mo3 O11 79.61(15) . .
O8 Mo3 O7 91.26(18) . .
O10 Mo3 O7 162.35(19) . .
O9 Mo3 O7 79.85(15) . .
O6 Mo3 O7 72.15(15) . .
O11 Mo3 O7 70.28(14) . .
O20 Mo4 O19 105.4(2) . .
O20 Mo4 O21 102.1(2) . .
O19 Mo4 O21 97.9(2) . .
O20 Mo4 O17 98.4(2) . .
O19 Mo4 O17 103.0(2) . .
O21 Mo4 O17 145.52(18) . .
O20 Mo4 O22 92.37(19) . .
O19 Mo4 O22 161.27(19) . .
O21 Mo4 O22 72.08(17) . .
O17 Mo4 O22 79.70(16) . .
O20 Mo4 O18 161.0(2) . .
O19 Mo4 O18 92.88(19) . .
O21 Mo4 O18 79.76(16) . .
O17 Mo4 O18 72.15(16) . .
O22 Mo4 O18 70.07(15) . .
O13 Mo5 O15 105.9(2) . .
O13 Mo5 O17 100.8(2) . .
O15 Mo5 O17 100.3(2) . .
O13 Mo5 O14 102.1(2) . .
O15 Mo5 O14 98.1(2) . .
O17 Mo5 O14 145.23(17) . .
O13 Mo5 O16 94.7(2) . .
O15 Mo5 O16 158.7(2) . .
O17 Mo5 O16 80.94(17) . .
O14 Mo5 O16 71.51(17) . .
O13 Mo5 O18 165.3(2) . .
O15 Mo5 O18 87.96(19) . .
O17 Mo5 O18 71.14(16) . .
O14 Mo5 O18 80.34(16) . .
O16 Mo5 O18 72.19(15) . .
O23 Mo6 O24 105.2(3) . .
O23 Mo6 O21 101.9(2) . .
O24 Mo6 O21 99.9(2) . .
O23 Mo6 O14 98.4(2) . 3_657
O24 Mo6 O14 103.3(2) . 3_657
O21 Mo6 O14 143.73(18) . 3_657
O23 Mo6 O16 161.6(2) . 3_657
O24 Mo6 O16 91.9(2) . 3_657
O21 Mo6 O16 81.36(16) . 3_657
O14 Mo6 O16 70.45(16) 3_657 3_657
O23 Mo6 O22 92.0(2) . .
O24 Mo6 O22 161.8(2) . .
O21 Mo6 O22 70.17(17) . .
O14 Mo6 O22 79.49(17) 3_657 .
O16 Mo6 O22 71.89(14) 3_657 .
O11 Mn1 O11 180.00(14) 3_756 .
O11 Mn1 O7 91.77(16) 3_756 .
O11 Mn1 O7 88.23(16) . .
O11 Mn1 O7 88.23(16) 3_756 3_756
O11 Mn1 O7 91.77(16) . 3_756
O7 Mn1 O7 180.000(1) . 3_756
O11 Mn1 O12 92.55(16) 3_756 3_756
O11 Mn1 O12 87.45(16) . 3_756
O7 Mn1 O12 92.93(16) . 3_756
O7 Mn1 O12 87.07(16) 3_756 3_756
O11 Mn1 O12 87.45(16) 3_756 .
O11 Mn1 O12 92.55(16) . .
O7 Mn1 O12 87.07(16) . .
O7 Mn1 O12 92.93(16) 3_756 .
O12 Mn1 O12 180.0(2) 3_756 .
O18 Mn2 O18 180.000(1) 3_657 .
O18 Mn2 O22 87.17(17) 3_657 3_657
O18 Mn2 O22 92.83(17) . 3_657
O18 Mn2 O22 92.83(17) 3_657 .
O18 Mn2 O22 87.17(17) . .
O22 Mn2 O22 180.000(1) 3_657 .
O18 Mn2 O16 88.08(17) 3_657 3_657
O18 Mn2 O16 91.92(17) . 3_657
O22 Mn2 O16 92.14(17) 3_657 3_657
O22 Mn2 O16 87.86(17) . 3_657
O18 Mn2 O16 91.92(17) 3_657 .
O18 Mn2 O16 88.08(17) . .
O22 Mn2 O16 87.86(17) 3_657 .
O22 Mn2 O16 92.14(17) . .
O16 Mn2 O16 180.000(1) 3_657 .
Mo2 O3 Mo1 120.2(2) . .
Mo3 O6 Mo1 122.9(2) . .
C4 O7 Mn1 117.1(4) . .
C4 O7 Mo3 120.5(4) . .
Mn1 O7 Mo3 100.71(17) . .
C4 O7 Mo1 123.6(3) . .
Mn1 O7 Mo1 100.19(16) . .
Mo3 O7 Mo1 89.24(13) . .
Mo3 O9 Mo2 122.2(2) . 3_756
C2 O11 Mn1 117.9(3) . .
C2 O11 Mo3 119.3(3) . .
Mn1 O11 Mo3 100.78(17) . .
C2 O11 Mo2 123.3(4) . 3_756
Mn1 O11 Mo2 100.38(16) . 3_756
Mo3 O11 Mo2 89.64(13) . 3_756
C3 O12 Mn1 114.7(3) . .
C3 O12 Mo1 121.1(3) . .
Mn1 O12 Mo1 101.58(16) . .
C3 O12 Mo2 121.9(3) . .
Mn1 O12 Mo2 100.59(15) . .
Mo1 O12 Mo2 92.65(14) . .
Mo5 O14 Mo6 120.9(2) . 3_657
C12 O16 Mn2 115.4(4) . .
C12 O16 Mo5 122.5(4) . .
Mn2 O16 Mo5 99.77(18) . .
C12 O16 Mo6 122.3(4) . 3_657
Mn2 O16 Mo6 99.87(17) . 3_657
Mo5 O16 Mo6 91.94(15) . 3_657
Mo5 O17 Mo4 121.3(2) . .
C14 O18 Mn2 117.3(4) . .
C14 O18 Mo4 121.4(4) . .
Mn2 O18 Mo4 101.70(17) . .
C14 O18 Mo5 121.6(4) . .
Mn2 O18 Mo5 99.95(18) . .
Mo4 O18 Mo5 89.45(14) . .
Mo4 O21 Mo6 122.4(2) . .
C13 O22 Mn2 117.2(4) . .
C13 O22 Mo4 120.9(4) . .
Mn2 O22 Mo4 101.06(18) . .
C13 O22 Mo6 122.1(4) . .
Mn2 O22 Mo6 100.37(17) . .
Mo4 O22 Mo6 89.92(15) . .
C5 N1 C1 128.5(6) . .
C15 N2 C11 127.3(6) . .
C33 N3 C25 108.1(5) . .
C33 N3 C29 111.7(5) . .
C25 N3 C29 111.1(5) . .
C33 N3 C21 110.1(5) . .
C25 N3 C21 110.7(5) . .
C29 N3 C21 105.3(5) . .
C45 N4 C49 110.7(5) . .
C45 N4 C41 112.0(5) . .
C49 N4 C41 107.6(5) . .
C45 N4 C37 107.3(5) . .
C49 N4 C37 109.9(5) . .
C41 N4 C37 109.4(5) . .
C53 N5 C61 106.7(8) . .
C53 N5 C65 110.4(8) . .
C61 N5 C65 110.9(8) . .
C53 N5 C57 109.4(9) . .
C61 N5 C57 113.2(9) . .
C65 N5 C57 106.2(7) . .
N1 C1 C4 107.7(5) . 3_756
N1 C1 C3 101.9(5) . .
C4 C1 C3 113.7(5) 3_756 .
N1 C1 C2 108.6(5) . .
C4 C1 C2 112.3(5) 3_756 .
C3 C1 C2 111.8(5) . .
O11 C2 C1 112.0(5) . .
O12 C3 C1 113.9(5) . .
O7 C4 C1 113.2(5) . 3_756
O25 C5 N1 124.6(6) . .
O25 C5 C6 122.4(7) . .
N1 C5 C6 112.9(6) . .
C7 C6 C5 112.4(6) . .
C9 C7 C6 109.8(7) . .
C9 C7 C8 109.2(7) . .
C6 C7 C8 112.7(6) . .
C9 C7 C10 110.4(7) . .
C6 C7 C10 107.2(7) . .
C8 C7 C10 107.4(6) . .
O26 C8 O27 123.8(8) . .
O26 C8 C7 124.6(7) . .
O27 C8 C7 111.4(7) . .
N2 C11 C14 103.4(5) . 3_657
N2 C11 C12 108.5(5) . .
C14 C11 C12 112.2(5) 3_657 .
N2 C11 C13 107.1(5) . .
C14 C11 C13 111.7(6) 3_657 .
C12 C11 C13 113.2(6) . .
O16 C12 C11 113.0(5) . .
O22 C13 C11 113.5(5) . .
O18 C14 C11 113.7(5) . 3_657
O28 C15 N2 123.4(7) . .
O28 C15 C16 120.6(7) . .
N2 C15 C16 116.0(7) . .
C17 C16 C15 112.5(6) . .
C18 C17 C16 113.2(6) . .
C18 C17 C19 108.6(6) . .
C16 C17 C19 107.7(7) . .
C18 C17 C20 108.8(7) . .
C16 C17 C20 108.3(6) . .
C19 C17 C20 110.2(7) . .
O30 C18 O29 122.6(7) . .
O30 C18 C17 125.6(8) . .
O29 C18 C17 111.6(7) . .
C22 C21 N3 115.8(5) . .
C21 C22 C23 110.9(6) . .
C24 C23 C22 113.3(6) . .
C26 C25 N3 115.3(6) . .
C27 C26 C25 112.8(7) . .
C26 C27 C28 113.0(8) . .
C30 C29 N3 116.3(5) . .
C29 C30 C31 110.1(6) . .
C32 C31 C30 114.0(6) . .
N3 C33 C34 115.5(6) . .
C35 C34 C33 110.8(7) . .
C36 C35 C34 110.7(9) . .
C38 C37 N4 114.9(6) . .
C39 C38 C37 111.8(6) . .
C38 C39 C40 112.4(7) . .
C42 C41 N4 115.5(6) . .
C41 C42 C43 111.0(6) . .
C44 C43 C42 115.1(7) . .
N4 C45 C46 114.1(6) . .
C47 C46 C45 112.9(6) . .
C46 C47 C48 111.8(7) . .
N4 C49 C50 115.9(5) . .
C51 C50 C49 111.6(6) . .
C50 C51 C52 112.7(7) . .
N5 C53 C54 116.0(9) . .
C53 C54 C55 110.4(9) . .
C56 C55 C54 112.2(10) . .
N5 C57 C58 113.9(8) . .
C57 C58 C59 108.4(9) . .
C60 C59 C58 108.1(12) . .
C62 C61 N5 115.9(9) . .
C61 C62 C63 111.2(10) . .
C64 C63 C62 113.4(11) . .
N5 C65 C66 114.4(8) . .
C67 C66 C65 111.2(9) . .
C66 C67 C68 102.5(14) . .
N6 C69 C70 172.9(19) . .
N7 C71 C72 176.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.699(4) .
Mo1 O4 1.704(4) .
Mo1 O6 1.921(4) .
Mo1 O3 1.923(4) .
Mo1 O12 2.298(4) .
Mo1 O7 2.441(4) .
Mo2 O2 1.696(4) .
Mo2 O1 1.697(4) .
Mo2 O3 1.922(4) .
Mo2 O9 1.932(4) 3_756
Mo2 O12 2.310(4) .
Mo2 O11 2.419(4) 3_756
Mo3 O8 1.701(4) .
Mo3 O10 1.711(4) .
Mo3 O9 1.906(4) .
Mo3 O6 1.911(4) .
Mo3 O11 2.349(4) .
Mo3 O7 2.351(4) .
Mo4 O20 1.696(4) .
Mo4 O19 1.706(5) .
Mo4 O21 1.904(4) .
Mo4 O17 1.931(4) .
Mo4 O22 2.341(4) .
Mo4 O18 2.346(4) .
Mo5 O13 1.692(5) .
Mo5 O15 1.716(5) .
Mo5 O17 1.906(4) .
Mo5 O14 1.914(4) .
Mo5 O16 2.307(4) .
Mo5 O18 2.405(4) .
Mo6 O23 1.696(5) .
Mo6 O24 1.699(5) .
Mo6 O21 1.926(4) .
Mo6 O14 1.929(5) 3_657
Mo6 O16 2.343(4) 3_657
Mo6 O22 2.408(4) .
Mn1 O11 1.943(4) 3_756
Mn1 O11 1.943(4) .
Mn1 O7 1.944(4) .
Mn1 O7 1.944(4) 3_756
Mn1 O12 2.058(4) 3_756
Mn1 O12 2.058(4) .
Mn2 O18 1.938(4) 3_657
Mn2 O18 1.938(4) .
Mn2 O22 1.964(4) 3_657
Mn2 O22 1.964(4) .
Mn2 O16 2.055(4) 3_657
Mn2 O16 2.055(4) .
O7 C4 1.451(7) .
O9 Mo2 1.932(4) 3_756
O11 C2 1.451(7) .
O11 Mo2 2.419(4) 3_756
O12 C3 1.431(7) .
O14 Mo6 1.929(5) 3_657
O16 C12 1.442(8) .
O16 Mo6 2.343(4) 3_657
O18 C14 1.433(7) .
O22 C13 1.425(8) .
O25 C5 1.204(8) .
O26 C8 1.198(8) .
O27 C8 1.313(8) .
O28 C15 1.226(8) .
O29 C18 1.343(9) .
O30 C18 1.200(9) .
N1 C5 1.346(8) .
N1 C1 1.472(7) .
N2 C15 1.350(8) .
N2 C11 1.465(8) .
N3 C33 1.512(8) .
N3 C25 1.514(8) .
N3 C29 1.523(8) .
N3 C21 1.531(8) .
N4 C45 1.512(8) .
N4 C49 1.514(8) .
N4 C41 1.519(8) .
N4 C37 1.520(8) .
N5 C53 1.479(13) .
N5 C61 1.524(13) .
N5 C65 1.527(10) .
N5 C57 1.528(11) .
N6 C69 1.160(17) .
N7 C71 1.129(12) .
C1 C4 1.522(8) 3_756
C1 C3 1.542(9) .
C1 C2 1.548(8) .
C4 C1 1.522(8) 3_756
C5 C6 1.534(9) .
C6 C7 1.521(10) .
C7 C9 1.509(11) .
C7 C8 1.523(10) .
C7 C10 1.544(10) .
C11 C14 1.540(9) 3_657
C11 C12 1.541(9) .
C11 C13 1.545(9) .
C14 C11 1.540(9) 3_657
C15 C16 1.527(10) .
C16 C17 1.522(10) .
C17 C18 1.517(10) .
C17 C19 1.538(11) .
C17 C20 1.552(10) .
C21 C22 1.509(9) .
C22 C23 1.531(9) .
C23 C24 1.504(10) .
C25 C26 1.497(10) .
C26 C27 1.494(10) .
C27 C28 1.512(12) .
C29 C30 1.504(9) .
C30 C31 1.519(9) .
C31 C32 1.504(10) .
C33 C34 1.519(10) .
C34 C35 1.507(11) .
C35 C36 1.439(12) .
C37 C38 1.518(9) .
C38 C39 1.487(10) .
C39 C40 1.535(11) .
C41 C42 1.511(9) .
C42 C43 1.535(10) .
C43 C44 1.466(11) .
C45 C46 1.524(10) .
C46 C47 1.494(10) .
C47 C48 1.519(11) .
C49 C50 1.514(9) .
C50 C51 1.509(10) .
C51 C52 1.517(10) .
C53 C54 1.513(14) .
C54 C55 1.527(14) .
C55 C56 1.495(14) .
C57 C58 1.529(12) .
C58 C59 1.530(14) .
C59 C60 1.446(14) .
C61 C62 1.502(14) .
C62 C63 1.529(15) .
C63 C64 1.494(15) .
C65 C66 1.551(13) .
C66 C67 1.521(14) .
C67 C68 1.54(2) .
C69 C70 1.55(2) .
C71 C72 1.490(14) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O27 H27 O15 0.84 1.81 2.639(7) 172.0 1_654
O29 H29 O10 0.84 1.95 2.783(6) 173.6 4_566
