# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1061758'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H155 Mn Mo6 N10 O28'
_chemical_formula_weight         2455.81

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.4131(3)
_cell_length_b                   23.2246(2)
_cell_length_c                   17.9467(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9230(10)
_cell_angle_gamma                90
_cell_volume                     10685.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    55420
_cell_measurement_theta_min      3.0290
_cell_measurement_theta_max      32.0240
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             5064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2883
_exptl_crystal_size_mid          0.2316
_exptl_crystal_size_min          0.2048
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126647
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         32.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             35137
_reflns_number_gt                28119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014) and OlEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
Chemistry Department
AMRC
IIT Mandi
Himachal Pradesh
175001.

CheckCIF Alert and Discussion:

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 6 Report

discussion: This is due to some less intensely scattered carbon atoms of tetrabutylammonium counterions (C48,C55,C56,C78,C79 and C80) and solvent acetonitrile molecules, 
located surrounding the cluster molecules, which are refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+26.6212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35137
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.45091(2) 0.43536(2) 1.33007(2) 0.01402(4) Uani 1 1 d . . . . .
Mo4 Mo 0.06925(2) 0.56294(2) 1.16286(2) 0.01434(4) Uani 1 1 d . . . . .
Mo5 Mo 0.07286(2) 0.41890(2) 1.14005(2) 0.01415(4) Uani 1 1 d . . . . .
Mo3 Mo 0.49593(2) 0.64512(2) 1.51645(2) 0.01455(4) Uani 1 1 d . . . . .
Mo2 Mo 0.44710(2) 0.57971(2) 1.34709(2) 0.01375(4) Uani 1 1 d . . . . .
Mo6 Mo 0.00238(2) 0.35620(2) 0.97929(2) 0.01563(4) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 1.5000 0.00977(8) Uani 1 2 d S . P . .
Mn2 Mn 0.0000 0.5000 1.0000 0.00974(8) Uani 1 2 d S . P . .
C23 C 0.22377(11) 0.56658(12) 0.75157(16) 0.0236(5) Uani 1 1 d . . . . .
C24 C 0.27712(11) 0.56865(12) 0.77292(17) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.2952 0.5540 0.8215 0.030 Uiso 1 1 calc R U . . .
C27 C 0.38734(15) 0.62042(14) 0.6946(2) 0.0412(9) Uani 1 1 d . . . . .
H27 H 0.4244 0.6220 0.7090 0.049 Uiso 1 1 calc R U . . .
C25 C 0.30546(12) 0.59269(12) 0.72255(18) 0.0273(6) Uani 1 1 d . . . . .
C26 C 0.36047(13) 0.59609(13) 0.7434(2) 0.0334(7) Uani 1 1 d . . . . .
H26 H 0.3791 0.5814 0.7916 0.040 Uiso 1 1 calc R U . . .
C32 C 0.19629(12) 0.58625(13) 0.67876(17) 0.0286(6) Uani 1 1 d . . . . .
H32 H 0.1593 0.5834 0.6641 0.034 Uiso 1 1 calc R U . . .
C28 C 0.36047(16) 0.64286(14) 0.6240(2) 0.0446(10) Uani 1 1 d . . . . .
H28 H 0.3793 0.6606 0.5912 0.054 Uiso 1 1 calc R U . . .
C30 C 0.27792(13) 0.61402(13) 0.65023(18) 0.0311(7) Uani 1 1 d . . . . .
C31 C 0.22286(14) 0.60937(14) 0.62939(18) 0.0324(7) Uani 1 1 d . . . . .
H31 H 0.2041 0.6225 0.5804 0.039 Uiso 1 1 calc R U . . .
C29 C 0.30721(16) 0.63947(14) 0.6016(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.2895 0.6543 0.5530 0.047 Uiso 1 1 calc R U . . .
O7 O 0.49935(7) 0.62645(7) 1.41350(10) 0.0156(3) Uani 1 1 d . . . . .
O12 O 0.49046(6) 0.49141(7) 1.60246(10) 0.0139(3) Uani 1 1 d . . . . .
O25 O -0.05344(6) 0.55711(7) 0.99249(9) 0.0135(3) Uani 1 1 d . . . . .
O10 O 0.55192(6) 0.56707(7) 1.54283(10) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.41301(6) 0.50591(7) 1.33215(10) 0.0154(3) Uani 1 1 d . . . . .
O20 O 0.01445(7) 0.37273(7) 1.08695(10) 0.0167(3) Uani 1 1 d . . . . .
O11 O 0.55430(6) 0.44260(7) 1.52599(10) 0.0137(3) Uani 1 1 d . . . . .
O24 O -0.05358(6) 0.43459(7) 0.97249(10) 0.0153(3) Uani 1 1 d . . . . .
O26 O -0.00714(6) 0.51058(7) 0.88824(10) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.40055(7) 0.38864(8) 1.30245(12) 0.0231(4) Uani 1 1 d . . . . .
O21 O -0.00955(7) 0.38949(7) 0.87796(10) 0.0159(3) Uani 1 1 d . . . . .
O17 O 0.10514(6) 0.49357(7) 1.14702(10) 0.0161(3) Uani 1 1 d . . . . .
O22 O -0.04686(8) 0.30761(9) 0.96874(12) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.50630(7) 0.38637(7) 1.38547(10) 0.0167(3) Uani 1 1 d . . . . .
O15 O 0.05925(8) 0.55281(9) 1.25211(11) 0.0258(4) Uani 1 1 d . . . . .
O18 O 0.06608(8) 0.40864(8) 1.23107(11) 0.0229(4) Uani 1 1 d . . . . .
O19 O 0.12425(7) 0.37724(8) 1.13166(12) 0.0235(4) Uani 1 1 d . . . . .
O9 O 0.54504(8) 0.69448(8) 1.53828(12) 0.0249(4) Uani 1 1 d . . . . .
O8 O 0.43945(8) 0.68392(8) 1.50075(11) 0.0242(4) Uani 1 1 d . . . . .
O5 O 0.46817(8) 0.58603(8) 1.26485(11) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.47525(8) 0.44503(9) 1.25099(11) 0.0243(4) Uani 1 1 d . . . . .
O16 O 0.11939(7) 0.61103(8) 1.17398(12) 0.0242(4) Uani 1 1 d . . . . .
O23 O 0.05688(8) 0.31770(9) 0.97659(12) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.59938(9) 0.56546(11) 1.51762(15) 0.0171(4) Uani 1 1 d . . . . .
H1A H 0.6292 0.5648 1.5632 0.020 Uiso 1 1 calc R U . . .
H1B H 0.6021 0.6011 1.4886 0.020 Uiso 1 1 calc R U . . .
C2 C 0.60335(9) 0.45506(10) 1.50805(15) 0.0170(4) Uani 1 1 d . . . . .
H2A H 0.6116 0.4239 1.4752 0.020 Uiso 1 1 calc R U . . .
H2B H 0.6311 0.4555 1.5562 0.020 Uiso 1 1 calc R U . . .
O6 O 0.39386(7) 0.62326(8) 1.33524(12) 0.0225(4) Uani 1 1 d . . . . .
O28 O 0.19299(7) 0.54641(9) 0.79799(11) 0.0254(4) Uani 1 1 d . . . . .
O27 O 0.20235(7) 0.48915(9) 0.98410(11) 0.0260(4) Uani 1 1 d . . . . .
C21 C 0.18350(9) 0.50955(11) 0.92063(15) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.04038(9) 0.51695(11) 0.86470(14) 0.0166(4) Uani 1 1 d . . . . .
H19A H 0.0399 0.5546 0.8386 0.020 Uiso 1 1 calc R U . . .
H19B H 0.0421 0.4865 0.8268 0.020 Uiso 1 1 calc R U . . .
C20 C 0.08992(9) 0.51363(10) 0.93050(14) 0.0151(4) Uani 1 1 d . . . . .
N2 N 0.13244(8) 0.52051(9) 0.89127(12) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.1236 0.5331 0.8436 0.021 Uiso 1 1 calc R U . . .
C3 C 0.43801(9) 0.48596(11) 1.61022(14) 0.0164(4) Uani 1 1 d . . . . .
H3A H 0.4307 0.5178 1.6428 0.020 Uiso 1 1 calc R U . . .
H3B H 0.4348 0.4494 1.6370 0.020 Uiso 1 1 calc R U . . .
C22 C 0.22025(10) 0.52580(12) 0.87126(15) 0.0218(5) Uani 1 1 d . . . . .
H22A H 0.2445 0.5560 0.8976 0.026 Uiso 1 1 calc R U . . .
H22B H 0.2412 0.4917 0.8645 0.026 Uiso 1 1 calc R U . . .
N3 N 0.27366(8) 0.54518(10) 1.18762(13) 0.0202(4) Uani 1 1 d . . . . .
C17 C -0.09524(9) 0.54531(11) 1.02865(15) 0.0180(5) Uani 1 1 d . . . . .
H17A H -0.1287 0.5464 0.9893 0.022 Uiso 1 1 calc R U . . .
H17B H -0.0962 0.5759 1.0666 0.022 Uiso 1 1 calc R U . . .
C18 C -0.09422(9) 0.43573(11) 1.01272(14) 0.0170(4) Uani 1 1 d . . . . .
H18A H -0.0935 0.3992 1.0413 0.020 Uiso 1 1 calc R U . . .
H18B H -0.1283 0.4381 0.9748 0.020 Uiso 1 1 calc R U . . .
C45 C 0.24875(10) 0.48649(12) 1.19126(16) 0.0224(5) Uani 1 1 d . . . . .
H45A H 0.2140 0.4923 1.2018 0.027 Uiso 1 1 calc R U . . .
H45B H 0.2433 0.4680 1.1403 0.027 Uiso 1 1 calc R U . . .
C37 C 0.28399(11) 0.57577(13) 1.26441(15) 0.0240(5) Uani 1 1 d . . . . .
H37A H 0.3112 0.5542 1.3015 0.029 Uiso 1 1 calc R U . . .
H37B H 0.2982 0.6145 1.2584 0.029 Uiso 1 1 calc R U . . .
C33 C 0.23558(10) 0.57882(12) 1.12621(15) 0.0222(5) Uani 1 1 d . . . . .
H33A H 0.2284 0.5560 1.0782 0.027 Uiso 1 1 calc R U . . .
H33B H 0.2024 0.5823 1.1422 0.027 Uiso 1 1 calc R U . . .
C41 C 0.32660(10) 0.53943(13) 1.16881(16) 0.0243(5) Uani 1 1 d . . . . .
H41A H 0.3435 0.5777 1.1746 0.029 Uiso 1 1 calc R U . . .
H41B H 0.3485 0.5135 1.2072 0.029 Uiso 1 1 calc R U . . .
C38 C 0.23728(12) 0.58275(14) 1.29823(17) 0.0289(6) Uani 1 1 d . . . . .
H38A H 0.2260 0.5446 1.3127 0.035 Uiso 1 1 calc R U . . .
H38B H 0.2080 0.5999 1.2595 0.035 Uiso 1 1 calc R U . . .
C46 C 0.27986(11) 0.44568(14) 1.25123(19) 0.0308(6) Uani 1 1 d . . . . .
H46A H 0.3119 0.4335 1.2360 0.037 Uiso 1 1 calc R U . . .
H46B H 0.2905 0.4658 1.3012 0.037 Uiso 1 1 calc R U . . .
N1 N 0.34728(8) 0.48114(9) 1.55740(12) 0.0166(4) Uani 1 1 d . . . . .
H1 H 0.3496 0.4772 1.6069 0.020 Uiso 1 1 calc R U . . .
O13 O 0.28823(8) 0.49074(10) 1.44163(12) 0.0291(5) Uani 1 1 d . . . . .
O14 O 0.27460(7) 0.44827(10) 1.62435(12) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.39654(9) 0.48685(10) 1.53342(14) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.29902(10) 0.48131(11) 1.51078(15) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.18606(10) 0.44156(12) 1.63898(17) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.1725 0.4600 1.5911 0.029 Uiso 1 1 calc R U . . .
C7 C 0.23852(10) 0.43195(12) 1.66426(16) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.15207(11) 0.42369(12) 1.68491(17) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.25473(10) 0.46957(13) 1.54925(16) 0.0227(5) Uani 1 1 d . . . . .
H6A H 0.2351 0.5056 1.5515 0.027 Uiso 1 1 calc R U . . .
H6B H 0.2305 0.4410 1.5188 0.027 Uiso 1 1 calc R U . . .
C42 C 0.32605(11) 0.51673(14) 1.08947(18) 0.0288(6) Uani 1 1 d . . . . .
H42A H 0.3073 0.5440 1.0500 0.035 Uiso 1 1 calc R U . . .
H42B H 0.3077 0.4792 1.0812 0.035 Uiso 1 1 calc R U . . .
C47 C 0.24773(13) 0.39314(15) 1.2596(2) 0.0372(7) Uani 1 1 d . . . . .
H47A H 0.2167 0.4053 1.2773 0.045 Uiso 1 1 calc R U . . .
H47B H 0.2355 0.3745 1.2089 0.045 Uiso 1 1 calc R U . . .
C34 C 0.25236(12) 0.63855(13) 1.10832(19) 0.0294(6) Uani 1 1 d . . . . .
H34A H 0.2862 0.6365 1.0940 0.035 Uiso 1 1 calc R U . . .
H34B H 0.2567 0.6634 1.1542 0.035 Uiso 1 1 calc R U . . .
C35 C 0.21108(14) 0.66402(15) 1.0423(2) 0.0379(7) Uani 1 1 d . . . . .
H35A H 0.2065 0.6385 0.9970 0.046 Uiso 1 1 calc R U . . .
H35B H 0.1774 0.6659 1.0571 0.046 Uiso 1 1 calc R U . . .
N4 N 0.04137(9) 0.77432(10) 1.24507(15) 0.0264(5) Uani 1 1 d . . . . .
C61 C 0.03906(12) 0.83958(12) 1.24091(18) 0.0265(6) Uani 1 1 d . . . . .
H61A H 0.0118 0.8530 1.2663 0.032 Uiso 1 1 calc R U . . .
H61B H 0.0729 0.8551 1.2705 0.032 Uiso 1 1 calc R U . . .
C49 C -0.00886(11) 0.74868(13) 1.1958(2) 0.0304(6) Uani 1 1 d . . . . .
H49A H -0.0130 0.7620 1.1422 0.036 Uiso 1 1 calc R U . . .
H49B H -0.0054 0.7062 1.1960 0.036 Uiso 1 1 calc R U . . .
C58 C 0.13960(12) 0.77143(14) 1.2539(2) 0.0317(6) Uani 1 1 d . . . . .
H58A H 0.1479 0.7580 1.3078 0.038 Uiso 1 1 calc R U . . .
H58B H 0.1404 0.8140 1.2542 0.038 Uiso 1 1 calc R U . . .
C14 C 0.17253(12) 0.39623(13) 1.75572(18) 0.0285(6) Uani 1 1 d . . . . .
C50 C -0.05817(12) 0.76410(15) 1.2216(2) 0.0374(8) Uani 1 1 d . . . . .
H50A H -0.0633 0.7361 1.2607 0.045 Uiso 1 1 calc R U . . .
H50B H -0.0542 0.8028 1.2453 0.045 Uiso 1 1 calc R U . . .
C13 C 0.13768(14) 0.37902(15) 1.8008(2) 0.0352(7) Uani 1 1 d . . . . .
H13 H 0.1510 0.3604 1.8487 0.042 Uiso 1 1 calc R U . . .
C16 C 0.25947(12) 0.40464(15) 1.73466(18) 0.0333(7) Uani 1 1 d . . . . .
H16 H 0.2960 0.3985 1.7512 0.040 Uiso 1 1 calc R U . . .
C10 C 0.09768(12) 0.43348(14) 1.6608(2) 0.0323(7) Uani 1 1 d . . . . .
H10 H 0.0835 0.4519 1.6130 0.039 Uiso 1 1 calc R U . . .
C39 C 0.25101(13) 0.62129(14) 1.36859(18) 0.0325(6) Uani 1 1 d . . . . .
H39A H 0.2787 0.6027 1.4084 0.039 Uiso 1 1 calc R U . . .
H39B H 0.2649 0.6583 1.3546 0.039 Uiso 1 1 calc R U . . .
C15 C 0.22719(13) 0.38691(16) 1.77936(19) 0.0349(7) Uani 1 1 d . . . . .
H15 H 0.2415 0.3681 1.8268 0.042 Uiso 1 1 calc R U . . .
C57 C 0.08559(11) 0.75092(13) 1.21316(19) 0.0302(6) Uani 1 1 d . . . . .
H57A H 0.0849 0.7084 1.2156 0.036 Uiso 1 1 calc R U . . .
H57B H 0.0791 0.7619 1.1584 0.036 Uiso 1 1 calc R U . . .
C53 C 0.04817(13) 0.75792(13) 1.32883(19) 0.0315(6) Uani 1 1 d . . . . .
H53A H 0.0190 0.7746 1.3474 0.038 Uiso 1 1 calc R U . . .
H53B H 0.0808 0.7755 1.3590 0.038 Uiso 1 1 calc R U . . .
C11 C 0.06538(13) 0.41643(14) 1.7062(2) 0.0368(8) Uani 1 1 d . . . . .
H11 H 0.0290 0.4235 1.6898 0.044 Uiso 1 1 calc R U . . .
N5 N 0.43793(10) 0.24234(10) 1.21631(16) 0.0298(5) Uani 1 1 d . . . . .
C65 C 0.44659(13) 0.30042(13) 1.1825(2) 0.0328(7) Uani 1 1 d . . . . .
H65A H 0.4123 0.3192 1.1637 0.039 Uiso 1 1 calc R U . . .
H65B H 0.4673 0.3248 1.2242 0.039 Uiso 1 1 calc R U . . .
C69 C 0.40757(12) 0.20223(13) 1.15479(18) 0.0295(6) Uani 1 1 d . . . . .
H69A H 0.4267 0.1984 1.1139 0.035 Uiso 1 1 calc R U . . .
H69B H 0.4062 0.1636 1.1776 0.035 Uiso 1 1 calc R U . . .
C89 C 0.57376(13) 0.54466(14) 1.20003(19) 0.0321(6) Uiso 1 1 d . . . . .
N10 N 0.60955(13) 0.55971(14) 1.2440(2) 0.0455(7) Uiso 1 1 d . . . . .
C12 C 0.08541(13) 0.38881(14) 1.7764(2) 0.0372(8) Uani 1 1 d . . . . .
H12 H 0.0626 0.3769 1.8070 0.045 Uiso 1 1 calc R U . . .
C63 C 0.02433(14) 0.92986(14) 1.1618(2) 0.0353(7) Uani 1 1 d . . . . .
H63A H -0.0011 0.9417 1.1913 0.042 Uiso 1 1 calc R U . . .
H63B H 0.0588 0.9459 1.1878 0.042 Uiso 1 1 calc R U . . .
C43 C 0.38216(13) 0.50946(18) 1.0826(2) 0.0403(8) Uani 1 1 d . . . . .
H43A H 0.4009 0.5465 1.0949 0.048 Uiso 1 1 calc R U . . .
H43B H 0.3999 0.4805 1.1205 0.048 Uiso 1 1 calc R U . . .
C59 C 0.18009(13) 0.74860(15) 1.2140(2) 0.0388(8) Uani 1 1 d . . . . .
H59A H 0.1727 0.7638 1.1609 0.047 Uiso 1 1 calc R U . . .
H59B H 0.1777 0.7061 1.2110 0.047 Uiso 1 1 calc R U . . .
C70 C 0.35228(14) 0.22164(15) 1.1186(2) 0.0432(9) Uani 1 1 d . . . . .
H70A H 0.3321 0.2233 1.1585 0.052 Uiso 1 1 calc R U . . .
H70B H 0.3530 0.2608 1.0973 0.052 Uiso 1 1 calc R U . . .
C77 C 0.48907(14) 0.21198(14) 1.2512(2) 0.0434(9) Uani 1 1 d . . . . .
H77A H 0.5099 0.2094 1.2123 0.052 Uiso 1 1 calc R U . . .
H77B H 0.4816 0.1723 1.2655 0.052 Uiso 1 1 calc R U . . .
C60 C 0.23498(13) 0.76590(15) 1.2565(2) 0.0397(8) Uani 1 1 d . . . . .
H60A H 0.2601 0.7506 1.2293 0.060 Uiso 1 1 calc R U . . .
H60B H 0.2376 0.8080 1.2587 0.060 Uiso 1 1 calc R U . . .
H60C H 0.2426 0.7503 1.3087 0.060 Uiso 1 1 calc R U . . .
C62 C 0.02772(17) 0.86460(15) 1.1610(2) 0.0439(9) Uani 1 1 d . . . . .
H62A H -0.0057 0.8488 1.1305 0.053 Uiso 1 1 calc R U . . .
H62B H 0.0556 0.8529 1.1358 0.053 Uiso 1 1 calc R U . . .
C73 C 0.40794(15) 0.25473(13) 1.27709(19) 0.0368(7) Uani 1 1 d . . . . .
H73A H 0.4280 0.2830 1.3140 0.044 Uiso 1 1 calc R U . . .
H73B H 0.3743 0.2730 1.2518 0.044 Uiso 1 1 calc R U . . .
C71 C 0.32565(14) 0.18110(15) 1.0555(2) 0.0434(9) Uani 1 1 d . . . . .
H71A H 0.3288 0.1412 1.0757 0.052 Uiso 1 1 calc R U . . .
H71B H 0.3438 0.1828 1.0133 0.052 Uiso 1 1 calc R U . . .
C54 C 0.05016(18) 0.69338(15) 1.3446(2) 0.0495(10) Uani 1 1 d . . . . .
H54A H 0.0820 0.6770 1.3329 0.059 Uiso 1 1 calc R U . . .
H54B H 0.0195 0.6746 1.3105 0.059 Uiso 1 1 calc R U . . .
C74 C 0.39677(17) 0.20255(15) 1.3217(2) 0.0444(9) Uani 1 1 d . . . . .
H74A H 0.3830 0.1709 1.2856 0.053 Uiso 1 1 calc R U . . .
H74B H 0.4295 0.1892 1.3569 0.053 Uiso 1 1 calc R U . . .
C64 C 0.00782(16) 0.95398(18) 1.0812(2) 0.0482(9) Uani 1 1 d . . . . .
H64A H 0.0060 0.9961 1.0835 0.072 Uiso 1 1 calc R U . . .
H64B H 0.0333 0.9429 1.0521 0.072 Uiso 1 1 calc R U . . .
H64C H -0.0265 0.9386 1.0556 0.072 Uiso 1 1 calc R U . . .
C90 C 0.52639(15) 0.52576(17) 1.1460(2) 0.0433(8) Uiso 1 1 d . . . . .
H90A H 0.5073 0.4992 1.1717 0.065 Uiso 1 1 calc R U . . .
H90B H 0.5355 0.5061 1.1027 0.065 Uiso 1 1 calc R U . . .
H90C H 0.5045 0.5592 1.1271 0.065 Uiso 1 1 calc R U . . .
C66 C 0.47406(16) 0.29901(16) 1.1174(3) 0.0454(9) Uani 1 1 d . . . . .
H66A H 0.5071 0.2771 1.1335 0.054 Uiso 1 1 calc R U . . .
H66B H 0.4517 0.2794 1.0723 0.054 Uiso 1 1 calc R U . . .
C75 C 0.35743(17) 0.21752(17) 1.3675(2) 0.0483(9) Uani 1 1 d . . . . .
H75A H 0.3234 0.2259 1.3319 0.058 Uiso 1 1 calc R U . . .
H75B H 0.3690 0.2527 1.3981 0.058 Uiso 1 1 calc R U . . .
C40 C 0.20453(17) 0.6329(2) 1.4010(2) 0.0526(10) Uani 1 1 d . . . . .
H40A H 0.2150 0.6578 1.4462 0.079 Uiso 1 1 calc R U . . .
H40B H 0.1773 0.6520 1.3621 0.079 Uiso 1 1 calc R U . . .
H40C H 0.1911 0.5964 1.4159 0.079 Uiso 1 1 calc R U . . .
C51 C -0.10524(14) 0.76344(19) 1.1541(2) 0.0485(10) Uani 1 1 d . . . . .
H51A H -0.1082 0.7251 1.1293 0.058 Uiso 1 1 calc R U . . .
H51B H -0.1004 0.7923 1.1158 0.058 Uiso 1 1 calc R U . . .
C67 C 0.48548(18) 0.35989(17) 1.0961(2) 0.0492(9) Uani 1 1 d . . . . .
H67A H 0.4523 0.3817 1.0823 0.059 Uiso 1 1 calc R U . . .
H67B H 0.5083 0.3788 1.1414 0.059 Uiso 1 1 calc R U . . .
C85 C 0.26123(19) 0.3552(2) 1.0634(3) 0.0551(10) Uiso 1 1 d . . . . .
C36 C 0.22567(18) 0.72371(17) 1.0209(3) 0.0540(11) Uani 1 1 d . . . . .
H36A H 0.1982 0.7385 0.9784 0.081 Uiso 1 1 calc R U . . .
H36B H 0.2295 0.7493 1.0653 0.081 Uiso 1 1 calc R U . . .
H36C H 0.2587 0.7219 1.0052 0.081 Uiso 1 1 calc R U . . .
C81 C 0.12648(18) 0.5071(2) 1.4392(3) 0.0533(10) Uiso 1 1 d . . . . .
N6 N 0.11966(17) 0.5364(2) 1.4867(3) 0.0706(11) Uiso 1 1 d . . . . .
C86 C 0.20743(19) 0.3495(2) 1.0248(3) 0.0618(12) Uiso 1 1 d . . . . .
H86A H 0.1973 0.3813 0.9885 0.093 Uiso 1 1 calc R U . . .
H86B H 0.1861 0.3504 1.0626 0.093 Uiso 1 1 calc R U . . .
H86C H 0.2020 0.3128 0.9970 0.093 Uiso 1 1 calc R U . . .
C78 C 0.5216(2) 0.2432(3) 1.3232(3) 0.0741(15) Uiso 1 1 d . . . . .
H78A H 0.4993 0.2513 1.3590 0.089 Uiso 1 1 calc R U . . .
H78B H 0.5343 0.2804 1.3078 0.089 Uiso 1 1 calc R U . . .
C76 C 0.3509(2) 0.1689(2) 1.4210(3) 0.0640(13) Uani 1 1 d . . . . .
H76A H 0.3252 0.1800 1.4497 0.096 Uiso 1 1 calc R U . . .
H76B H 0.3388 0.1342 1.3908 0.096 Uiso 1 1 calc R U . . .
H76C H 0.3844 0.1610 1.4570 0.096 Uiso 1 1 calc R U . . .
C82 C 0.1375(2) 0.4696(2) 1.3790(3) 0.0649(12) Uiso 1 1 d . . . . .
H82A H 0.1734 0.4757 1.3750 0.097 Uiso 1 1 calc R U . . .
H82B H 0.1133 0.4787 1.3297 0.097 Uiso 1 1 calc R U . . .
H82C H 0.1329 0.4292 1.3920 0.097 Uiso 1 1 calc R U . . .
N8 N 0.3040(2) 0.3606(2) 1.0933(3) 0.0807(13) Uiso 1 1 d . . . . .
C68 C 0.5116(2) 0.3627(2) 1.0299(3) 0.0674(14) Uani 1 1 d . . . . .
H68A H 0.5180 0.4031 1.0189 0.101 Uiso 1 1 calc R U . . .
H68B H 0.5449 0.3420 1.0436 0.101 Uiso 1 1 calc R U . . .
H68C H 0.4889 0.3450 0.9844 0.101 Uiso 1 1 calc R U . . .
C52 C -0.15514(16) 0.7766(2) 1.1785(3) 0.0664(14) Uani 1 1 d . . . . .
H52A H -0.1847 0.7758 1.1334 0.100 Uiso 1 1 calc R U . . .
H52B H -0.1604 0.7476 1.2156 0.100 Uiso 1 1 calc R U . . .
H52C H -0.1526 0.8148 1.2022 0.100 Uiso 1 1 calc R U . . .
C44 C 0.38480(17) 0.4905(2) 1.0029(2) 0.0545(11) Uani 1 1 d . . . . .
H44A H 0.4214 0.4863 1.0009 0.082 Uiso 1 1 calc R U . . .
H44B H 0.3669 0.4535 0.9909 0.082 Uiso 1 1 calc R U . . .
H44C H 0.3678 0.5194 0.9653 0.082 Uiso 1 1 calc R U . . .
C87 C 0.34201(18) 0.8165(2) 1.4159(3) 0.0566(11) Uiso 1 1 d . . . . .
N9 N 0.32513(19) 0.8538(2) 1.4424(3) 0.0788(13) Uiso 1 1 d . . . . .
C72 C 0.26859(17) 0.1950(2) 1.0238(3) 0.0739(17) Uani 1 1 d . . . . .
H72A H 0.2534 0.1674 0.9832 0.111 Uiso 1 1 calc R U . . .
H72B H 0.2502 0.1924 1.0651 0.111 Uiso 1 1 calc R U . . .
H72C H 0.2652 0.2340 1.0026 0.111 Uiso 1 1 calc R U . . .
C48 C 0.2781(2) 0.3507(2) 1.3151(3) 0.0715(14) Uiso 1 1 d . . . . .
H48A H 0.2560 0.3175 1.3189 0.107 Uiso 1 1 calc R U . . .
H48B H 0.3085 0.3379 1.2973 0.107 Uiso 1 1 calc R U . . .
H48C H 0.2897 0.3688 1.3657 0.107 Uiso 1 1 calc R U . . .
C55 C 0.0504(2) 0.6804(2) 1.4286(3) 0.0693(13) Uiso 1 1 d . . . . .
H55A H 0.0228 0.7035 1.4432 0.083 Uiso 1 1 calc R U . . .
H55B H 0.0420 0.6392 1.4332 0.083 Uiso 1 1 calc R U . . .
C88 C 0.3642(2) 0.7695(2) 1.3807(3) 0.0664(13) Uiso 1 1 d . . . . .
H88A H 0.3738 0.7835 1.3344 0.100 Uiso 1 1 calc R U . . .
H88B H 0.3384 0.7385 1.3668 0.100 Uiso 1 1 calc R U . . .
H88C H 0.3953 0.7547 1.4170 0.100 Uiso 1 1 calc R U . . .
C84 C 0.1254(2) 0.2221(3) 1.1044(3) 0.0776(15) Uiso 1 1 d . . . . .
H84A H 0.1071 0.2087 1.1426 0.116 Uiso 1 1 calc R U . . .
H84B H 0.1104 0.2588 1.0828 0.116 Uiso 1 1 calc R U . . .
H84C H 0.1625 0.2274 1.1288 0.116 Uiso 1 1 calc R U . . .
C83 C 0.1198(3) 0.1801(3) 1.0438(4) 0.094(2) Uiso 1 1 d . . . . .
N7 N 0.1187(3) 0.1443(4) 0.9944(5) 0.151(3) Uiso 1 1 d . . . . .
C79 C 0.5718(3) 0.2035(3) 1.3671(4) 0.0893(18) Uiso 1 1 d . . . . .
H79A H 0.5888 0.2188 1.4186 0.107 Uiso 1 1 calc R U . . .
H79B H 0.5620 0.1627 1.3714 0.107 Uiso 1 1 calc R U . . .
C80 C 0.6020(3) 0.2108(3) 1.3157(4) 0.095(2) Uiso 1 1 d . . . . .
H80A H 0.6347 0.1895 1.3332 0.143 Uiso 1 1 calc R U . . .
H80B H 0.5833 0.1965 1.2653 0.143 Uiso 1 1 calc R U . . .
H80C H 0.6097 0.2519 1.3119 0.143 Uiso 1 1 calc R U . . .
C56 C 0.0971(3) 0.6922(3) 1.4784(5) 0.114(2) Uiso 1 1 d . . . . .
H56A H 0.0949 0.6831 1.5308 0.170 Uiso 1 1 calc R U . . .
H56B H 0.1245 0.6688 1.4650 0.170 Uiso 1 1 calc R U . . .
H56C H 0.1053 0.7331 1.4750 0.170 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.6955(19) . ?
Mo1 O3 1.7081(19) . ?
Mo1 O4 1.9251(17) . ?
Mo1 O1 1.9296(17) . ?
Mo1 O10 2.3007(17) 3_668 ?
Mo1 O12 2.4197(17) 3_668 ?
Mo4 O15 1.7013(19) . ?
Mo4 O16 1.7071(19) . ?
Mo4 O21 1.9204(17) 3_567 ?
Mo4 O17 1.9247(17) . ?
Mo4 O24 2.3645(17) 3_567 ?
Mo4 O26 2.3924(17) 3_567 ?
Mo5 O18 1.7023(19) . ?
Mo5 O19 1.7029(18) . ?
Mo5 O17 1.9232(17) . ?
Mo5 O20 1.9316(18) . ?
Mo5 O26 2.3513(17) 3_567 ?
Mo5 O25 2.3757(17) 3_567 ?
Mo3 O9 1.7046(19) . ?
Mo3 O8 1.7072(19) . ?
Mo3 O1 1.9200(17) 3_668 ?
Mo3 O7 1.9208(17) . ?
Mo3 O10 2.3150(17) . ?
Mo3 O11 2.4503(16) 3_668 ?
Mo2 O6 1.7034(18) . ?
Mo2 O5 1.7046(18) . ?
Mo2 O4 1.9245(17) . ?
Mo2 O7 1.9267(17) . ?
Mo2 O11 2.3448(17) 3_668 ?
Mo2 O12 2.3558(17) 3_668 ?
Mo6 O22 1.698(2) . ?
Mo6 O23 1.7050(19) . ?
Mo6 O20 1.9199(18) . ?
Mo6 O21 1.9308(17) . ?
Mo6 O24 2.3297(17) . ?
Mo6 O25 2.4084(17) 3_567 ?
Mn1 O12 1.9254(16) . ?
Mn1 O12 1.9255(16) 3_668 ?
Mn1 O11 1.9313(16) . ?
Mn1 O11 1.9313(16) 3_668 ?
Mn1 O10 2.0953(17) 3_668 ?
Mn1 O10 2.0954(17) . ?
Mn2 O25 1.9177(16) 3_567 ?
Mn2 O25 1.9178(16) . ?
Mn2 O26 1.9841(18) 3_567 ?
Mn2 O26 1.9841(18) . ?
Mn2 O24 2.0539(17) . ?
Mn2 O24 2.0539(17) 3_567 ?
C23 C24 1.369(4) . ?
C23 O28 1.379(3) . ?
C23 C32 1.410(4) . ?
C24 C25 1.419(4) . ?
C24 H24 0.9500 . ?
C27 C26 1.374(4) . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C25 C26 1.413(4) . ?
C25 C30 1.416(5) . ?
C26 H26 0.9500 . ?
C32 C31 1.366(4) . ?
C32 H32 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C30 C31 1.416(5) . ?
C30 C29 1.426(4) . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
O12 C3 1.431(3) . ?
O12 Mo2 2.3557(17) 3_668 ?
O12 Mo1 2.4196(17) 3_668 ?
O25 C17 1.435(3) . ?
O25 Mo5 2.3756(17) 3_567 ?
O25 Mo6 2.4085(16) 3_567 ?
O10 C1 1.432(3) . ?
O10 Mo1 2.3008(17) 3_668 ?
O11 C2 1.438(3) . ?
O11 Mo2 2.3448(17) 3_668 ?
O11 Mo3 2.4503(16) 3_668 ?
O24 C18 1.431(3) . ?
O24 Mo4 2.3645(17) 3_567 ?
O26 C19 1.425(3) . ?
O26 Mo5 2.3512(17) 3_567 ?
O26 Mo4 2.3923(17) 3_567 ?
O21 Mo4 1.9205(17) 3_567 ?
O1 Mo3 1.9200(17) 3_668 ?
C1 C4 1.541(3) 3_668 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.541(3) 3_668 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O28 C22 1.422(3) . ?
O27 C21 1.223(3) . ?
C21 N2 1.349(3) . ?
C21 C22 1.511(3) . ?
C19 C20 1.539(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N2 1.471(3) . ?
C20 C18 1.542(3) 3_567 ?
C20 C17 1.543(3) 3_567 ?
N2 H2 0.8800 . ?
C3 C4 1.541(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C37 1.516(3) . ?
N3 C33 1.518(3) . ?
N3 C41 1.521(3) . ?
N3 C45 1.522(4) . ?
C17 C20 1.543(3) 3_567 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.542(3) 3_567 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C45 C46 1.519(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C37 C38 1.509(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 C34 1.514(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C41 C42 1.515(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C38 C39 1.519(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C46 C47 1.514(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N1 C5 1.346(3) . ?
N1 C4 1.471(3) . ?
N1 H1 0.8800 . ?
O13 C5 1.224(3) . ?
O14 C7 1.376(3) . ?
O14 C6 1.413(3) . ?
C4 C1 1.541(3) 3_668 ?
C4 C2 1.541(3) 3_668 ?
C5 C6 1.519(3) . ?
C8 C7 1.369(4) . ?
C8 C9 1.419(4) . ?
C8 H8 0.9500 . ?
C7 C16 1.403(4) . ?
C9 C14 1.408(4) . ?
C9 C10 1.416(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C42 C43 1.526(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C47 C48 1.491(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C34 C35 1.524(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N4 C61 1.518(4) . ?
N4 C53 1.519(4) . ?
N4 C57 1.520(4) . ?
N4 C49 1.527(4) . ?
C61 C62 1.509(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C49 C50 1.526(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C58 C57 1.515(4) . ?
C58 C59 1.519(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C14 C15 1.420(5) . ?
C14 C13 1.421(4) . ?
C50 C51 1.513(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C13 C12 1.364(5) . ?
C13 H13 0.9500 . ?
C16 C15 1.367(4) . ?
C16 H16 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C39 C40 1.504(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C15 H15 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C53 C54 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C11 C12 1.398(5) . ?
C11 H11 0.9500 . ?
N5 C69 1.518(4) . ?
N5 C65 1.519(4) . ?
N5 C77 1.519(4) . ?
N5 C73 1.522(4) . ?
C65 C66 1.517(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C69 C70 1.517(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C89 N10 1.131(4) . ?
C89 C90 1.454(5) . ?
C12 H12 0.9500 . ?
C63 C64 1.515(5) . ?
C63 C62 1.518(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C43 C44 1.515(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C59 C60 1.521(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C70 C71 1.511(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C77 C78 1.549(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C73 C74 1.520(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C71 C72 1.512(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C54 C55 1.534(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C74 C75 1.512(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C66 C67 1.514(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C75 C76 1.519(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C51 C52 1.517(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C67 C68 1.511(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C85 N8 1.135(6) . ?
C85 C86 1.429(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C81 N6 1.139(6) . ?
C81 C82 1.470(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C78 C79 1.651(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C87 N9 1.130(6) . ?
C87 C88 1.454(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55 C56 1.365(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C84 C83 1.442(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 N7 1.210(9) . ?
C79 C80 1.368(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
_geom_angle_publ_flag
O2 Mo1 O3 105.48(10) . . ?
O2 Mo1 O4 100.10(8) . . ?
O3 Mo1 O4 101.87(8) . . ?
O2 Mo1 O1 102.56(8) . . ?
O3 Mo1 O1 96.62(8) . . ?
O4 Mo1 O1 145.61(7) . . ?
O2 Mo1 O10 93.66(8) . 3_668 ?
O3 Mo1 O10 159.31(8) . 3_668 ?
O4 Mo1 O10 81.99(7) . 3_668 ?
O1 Mo1 O10 71.10(7) . 3_668 ?
O2 Mo1 O12 163.48(8) . 3_668 ?
O3 Mo1 O12 89.98(8) . 3_668 ?
O4 Mo1 O12 70.44(6) . 3_668 ?
O1 Mo1 O12 80.91(7) . 3_668 ?
O10 Mo1 O12 71.98(6) 3_668 3_668 ?
O15 Mo4 O16 105.80(10) . . ?
O15 Mo4 O21 98.02(8) . 3_567 ?
O16 Mo4 O21 102.17(8) . 3_567 ?
O15 Mo4 O17 102.53(9) . . ?
O16 Mo4 O17 99.73(8) . . ?
O21 Mo4 O17 144.45(7) 3_567 . ?
O15 Mo4 O24 160.41(8) . 3_567 ?
O16 Mo4 O24 92.48(8) . 3_567 ?
O21 Mo4 O24 70.70(6) 3_567 3_567 ?
O17 Mo4 O24 80.75(7) . 3_567 ?
O15 Mo4 O26 90.85(8) . 3_567 ?
O16 Mo4 O26 162.35(8) . 3_567 ?
O21 Mo4 O26 80.80(7) 3_567 3_567 ?
O17 Mo4 O26 70.29(6) . 3_567 ?
O24 Mo4 O26 71.89(6) 3_567 3_567 ?
O18 Mo5 O19 105.98(10) . . ?
O18 Mo5 O17 102.19(8) . . ?
O19 Mo5 O17 99.66(8) . . ?
O18 Mo5 O20 98.04(8) . . ?
O19 Mo5 O20 101.53(9) . . ?
O17 Mo5 O20 145.26(7) . . ?
O18 Mo5 O26 93.56(8) . 3_567 ?
O19 Mo5 O26 159.95(8) . 3_567 ?
O17 Mo5 O26 71.26(6) . 3_567 ?
O20 Mo5 O26 79.61(7) . 3_567 ?
O18 Mo5 O25 161.15(8) . 3_567 ?
O19 Mo5 O25 91.69(8) . 3_567 ?
O17 Mo5 O25 80.75(7) . 3_567 ?
O20 Mo5 O25 71.45(6) . 3_567 ?
O26 Mo5 O25 69.52(6) 3_567 3_567 ?
O9 Mo3 O8 105.63(10) . . ?
O9 Mo3 O1 103.59(9) . 3_668 ?
O8 Mo3 O1 97.70(8) . 3_668 ?
O9 Mo3 O7 99.42(8) . . ?
O8 Mo3 O7 101.64(8) . . ?
O1 Mo3 O7 144.56(7) 3_668 . ?
O9 Mo3 O10 93.80(8) . . ?
O8 Mo3 O10 159.52(8) . . ?
O1 Mo3 O10 70.93(7) 3_668 . ?
O7 Mo3 O10 81.05(7) . . ?
O9 Mo3 O11 162.89(8) . 3_668 ?
O8 Mo3 O11 90.07(8) . 3_668 ?
O1 Mo3 O11 80.48(7) 3_668 3_668 ?
O7 Mo3 O11 70.16(6) . 3_668 ?
O10 Mo3 O11 71.58(6) . 3_668 ?
O6 Mo2 O5 105.81(10) . . ?
O6 Mo2 O4 99.61(8) . . ?
O5 Mo2 O4 101.27(8) . . ?
O6 Mo2 O7 100.92(8) . . ?
O5 Mo2 O7 98.77(8) . . ?
O4 Mo2 O7 146.04(7) . . ?
O6 Mo2 O11 92.69(8) . 3_668 ?
O5 Mo2 O11 160.89(8) . 3_668 ?
O4 Mo2 O11 79.77(7) . 3_668 ?
O7 Mo2 O11 72.53(6) . 3_668 ?
O6 Mo2 O12 160.89(8) . 3_668 ?
O5 Mo2 O12 92.80(8) . 3_668 ?
O4 Mo2 O12 71.94(6) . 3_668 ?
O7 Mo2 O12 79.99(7) . 3_668 ?
O11 Mo2 O12 69.20(6) 3_668 3_668 ?
O22 Mo6 O23 106.12(11) . . ?
O22 Mo6 O20 100.50(9) . . ?
O23 Mo6 O20 101.34(9) . . ?
O22 Mo6 O21 102.36(9) . . ?
O23 Mo6 O21 97.52(9) . . ?
O20 Mo6 O21 144.86(7) . . ?
O22 Mo6 O24 93.10(9) . . ?
O23 Mo6 O24 159.65(9) . . ?
O20 Mo6 O24 81.14(7) . . ?
O21 Mo6 O24 71.34(6) . . ?
O22 Mo6 O25 162.60(9) . 3_567 ?
O23 Mo6 O25 90.60(8) . 3_567 ?
O20 Mo6 O25 70.86(6) . 3_567 ?
O21 Mo6 O25 79.61(6) . 3_567 ?
O24 Mo6 O25 70.96(6) . 3_567 ?
O12 Mn1 O12 180.0 . 3_668 ?
O12 Mn1 O11 87.60(7) . . ?
O12 Mn1 O11 92.40(7) 3_668 . ?
O12 Mn1 O11 92.40(7) . 3_668 ?
O12 Mn1 O11 87.60(7) 3_668 3_668 ?
O11 Mn1 O11 180.0 . 3_668 ?
O12 Mn1 O10 92.80(7) . 3_668 ?
O12 Mn1 O10 87.20(7) 3_668 3_668 ?
O11 Mn1 O10 87.58(7) . 3_668 ?
O11 Mn1 O10 92.42(7) 3_668 3_668 ?
O12 Mn1 O10 87.20(7) . . ?
O12 Mn1 O10 92.79(7) 3_668 . ?
O11 Mn1 O10 92.42(7) . . ?
O11 Mn1 O10 87.58(7) 3_668 . ?
O10 Mn1 O10 180.0 3_668 . ?
O25 Mn2 O25 180.00(10) 3_567 . ?
O25 Mn2 O26 87.36(7) 3_567 3_567 ?
O25 Mn2 O26 92.64(7) . 3_567 ?
O25 Mn2 O26 92.64(7) 3_567 . ?
O25 Mn2 O26 87.36(7) . . ?
O26 Mn2 O26 180.0 3_567 . ?
O25 Mn2 O24 87.61(7) 3_567 . ?
O25 Mn2 O24 92.39(7) . . ?
O26 Mn2 O24 92.51(7) 3_567 . ?
O26 Mn2 O24 87.49(7) . . ?
O25 Mn2 O24 92.39(7) 3_567 3_567 ?
O25 Mn2 O24 87.61(7) . 3_567 ?
O26 Mn2 O24 87.49(7) 3_567 3_567 ?
O26 Mn2 O24 92.51(7) . 3_567 ?
O24 Mn2 O24 180.0 . 3_567 ?
C24 C23 O28 124.0(3) . . ?
C24 C23 C32 120.9(3) . . ?
O28 C23 C32 115.0(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 C24 121.3(3) . . ?
C30 C25 C24 119.2(3) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C31 C32 C23 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C23 C32 H32 120.1 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C25 C30 C31 118.9(3) . . ?
C25 C30 C29 118.1(3) . . ?
C31 C30 C29 122.9(3) . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
Mo3 O7 Mo2 121.99(9) . . ?
C3 O12 Mn1 117.03(14) . . ?
C3 O12 Mo2 120.34(13) . 3_668 ?
Mn1 O12 Mo2 101.49(7) . 3_668 ?
C3 O12 Mo1 122.11(14) . 3_668 ?
Mn1 O12 Mo1 100.95(6) . 3_668 ?
Mo2 O12 Mo1 89.76(6) 3_668 3_668 ?
C17 O25 Mn2 117.99(14) . . ?
C17 O25 Mo5 119.56(14) . 3_567 ?
Mn2 O25 Mo5 102.15(7) . 3_567 ?
C17 O25 Mo6 121.14(14) . 3_567 ?
Mn2 O25 Mo6 101.42(7) . 3_567 ?
Mo5 O25 Mo6 89.41(5) 3_567 3_567 ?
C1 O10 Mn1 114.21(14) . . ?
C1 O10 Mo1 123.52(14) . 3_668 ?
Mn1 O10 Mo1 99.84(6) . 3_668 ?
C1 O10 Mo3 121.37(14) . . ?
Mn1 O10 Mo3 100.23(7) . . ?
Mo1 O10 Mo3 92.90(6) 3_668 . ?
Mo2 O4 Mo1 122.18(9) . . ?
Mo6 O20 Mo5 121.80(9) . . ?
C2 O11 Mn1 117.63(14) . . ?
C2 O11 Mo2 119.19(14) . 3_668 ?
Mn1 O11 Mo2 101.70(7) . 3_668 ?
C2 O11 Mo3 123.20(14) . 3_668 ?
Mn1 O11 Mo3 100.59(7) . 3_668 ?
Mo2 O11 Mo3 89.11(5) 3_668 3_668 ?
C18 O24 Mn2 114.97(14) . . ?
C18 O24 Mo6 122.12(14) . . ?
Mn2 O24 Mo6 100.00(7) . . ?
C18 O24 Mo4 123.42(14) . 3_567 ?
Mn2 O24 Mo4 99.74(6) . 3_567 ?
Mo6 O24 Mo4 91.42(6) . 3_567 ?
C19 O26 Mn2 115.86(14) . . ?
C19 O26 Mo5 121.38(14) . 3_567 ?
Mn2 O26 Mo5 100.97(7) . 3_567 ?
C19 O26 Mo4 122.15(14) . 3_567 ?
Mn2 O26 Mo4 100.88(7) . 3_567 ?
Mo5 O26 Mo4 90.68(6) 3_567 3_567 ?
Mo4 O21 Mo6 121.51(9) 3_567 . ?
Mo5 O17 Mo4 122.54(9) . . ?
Mo3 O1 Mo1 120.68(9) 3_668 . ?
O10 C1 C4 113.59(19) . 3_668 ?
O10 C1 H1A 108.8 . . ?
C4 C1 H1A 108.8 3_668 . ?
O10 C1 H1B 108.8 . . ?
C4 C1 H1B 108.8 3_668 . ?
H1A C1 H1B 107.7 . . ?
O11 C2 C4 113.02(18) . 3_668 ?
O11 C2 H2A 109.0 . . ?
C4 C2 H2A 109.0 3_668 . ?
O11 C2 H2B 109.0 . . ?
C4 C2 H2B 109.0 3_668 . ?
H2A C2 H2B 107.8 . . ?
C23 O28 C22 115.6(2) . . ?
O27 C21 N2 125.6(2) . . ?
O27 C21 C22 117.9(2) . . ?
N2 C21 C22 116.5(2) . . ?
O26 C19 C20 114.47(19) . . ?
O26 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
O26 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N2 C20 C19 103.50(19) . . ?
N2 C20 C18 106.86(19) . 3_567 ?
C19 C20 C18 112.49(19) . 3_567 ?
N2 C20 C17 109.33(19) . 3_567 ?
C19 C20 C17 111.9(2) . 3_567 ?
C18 C20 C17 112.3(2) 3_567 3_567 ?
C21 N2 C20 126.8(2) . . ?
C21 N2 H2 116.6 . . ?
C20 N2 H2 116.6 . . ?
O12 C3 C4 114.10(19) . . ?
O12 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
O12 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O28 C22 C21 111.9(2) . . ?
O28 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
O28 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C37 N3 C33 111.2(2) . . ?
C37 N3 C41 105.6(2) . . ?
C33 N3 C41 111.6(2) . . ?
C37 N3 C45 111.5(2) . . ?
C33 N3 C45 105.9(2) . . ?
C41 N3 C45 111.2(2) . . ?
O25 C17 C20 113.09(18) . 3_567 ?
O25 C17 H17A 109.0 . . ?
C20 C17 H17A 109.0 3_567 . ?
O25 C17 H17B 109.0 . . ?
C20 C17 H17B 109.0 3_567 . ?
H17A C17 H17B 107.8 . . ?
O24 C18 C20 113.74(19) . 3_567 ?
O24 C18 H18A 108.8 . . ?
C20 C18 H18A 108.8 3_567 . ?
O24 C18 H18B 108.8 . . ?
C20 C18 H18B 108.8 3_567 . ?
H18A C18 H18B 107.7 . . ?
C46 C45 N3 115.1(2) . . ?
C46 C45 H45A 108.5 . . ?
N3 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
N3 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C38 C37 N3 115.5(2) . . ?
C38 C37 H37A 108.4 . . ?
N3 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N3 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C34 C33 N3 116.7(2) . . ?
C34 C33 H33A 108.1 . . ?
N3 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
N3 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C42 C41 N3 115.9(2) . . ?
C42 C41 H41A 108.3 . . ?
N3 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
N3 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C37 C38 C39 110.1(2) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C47 C46 C45 110.7(2) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C5 N1 C4 126.1(2) . . ?
C5 N1 H1 116.9 . . ?
C4 N1 H1 116.9 . . ?
C7 O14 C6 116.6(2) . . ?
N1 C4 C1 107.22(19) . 3_668 ?
N1 C4 C3 103.03(18) . . ?
C1 C4 C3 112.6(2) 3_668 . ?
N1 C4 C2 108.95(19) . 3_668 ?
C1 C4 C2 113.2(2) 3_668 3_668 ?
C3 C4 C2 111.1(2) . 3_668 ?
O13 C5 N1 125.8(2) . . ?
O13 C5 C6 118.4(2) . . ?
N1 C5 C6 115.8(2) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C7 O14 123.7(3) . . ?
C8 C7 C16 121.4(3) . . ?
O14 C7 C16 114.9(2) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C8 119.9(3) . . ?
C10 C9 C8 120.8(3) . . ?
O14 C6 C5 110.3(2) . . ?
O14 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O14 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C41 C42 C43 108.9(3) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C48 C47 C46 112.0(3) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C33 C34 C35 109.2(3) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 112.0(3) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C61 N4 C53 107.0(2) . . ?
C61 N4 C57 111.3(2) . . ?
C53 N4 C57 111.4(2) . . ?
C61 N4 C49 110.0(2) . . ?
C53 N4 C49 110.8(2) . . ?
C57 N4 C49 106.4(2) . . ?
C62 C61 N4 115.3(2) . . ?
C62 C61 H61A 108.4 . . ?
N4 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
N4 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C50 C49 N4 114.7(2) . . ?
C50 C49 H49A 108.6 . . ?
N4 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
N4 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C57 C58 C59 110.5(3) . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C9 C14 C15 118.7(3) . . ?
C9 C14 C13 118.7(3) . . ?
C15 C14 C13 122.6(3) . . ?
C51 C50 C49 110.6(3) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C16 C7 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C7 C16 H16 120.1 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C40 C39 C38 112.0(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C58 C57 N4 115.2(2) . . ?
C58 C57 H57A 108.5 . . ?
N4 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N4 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
N4 C53 C54 114.9(3) . . ?
N4 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
N4 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C69 N5 C65 111.0(3) . . ?
C69 N5 C77 106.1(2) . . ?
C65 N5 C77 111.9(3) . . ?
C69 N5 C73 111.2(3) . . ?
C65 N5 C73 105.8(2) . . ?
C77 N5 C73 110.9(3) . . ?
C66 C65 N5 115.7(3) . . ?
C66 C65 H65A 108.3 . . ?
N5 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N5 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C70 C69 N5 114.5(2) . . ?
C70 C69 H69A 108.6 . . ?
N5 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
N5 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
N10 C89 C90 177.5(4) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C64 C63 C62 111.4(3) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C44 C43 C42 112.0(3) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C58 C59 C60 111.5(3) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C71 C70 C69 111.2(3) . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C69 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
N5 C77 C78 112.8(3) . . ?
N5 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
N5 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 C63 112.0(3) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C74 C73 N5 115.3(3) . . ?
C74 C73 H73A 108.4 . . ?
N5 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
N5 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C70 C71 C72 113.0(3) . . ?
C70 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C53 C54 C55 111.6(3) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C75 C74 C73 110.4(3) . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C67 C66 C65 109.6(3) . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C74 C75 C76 111.7(4) . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C51 C52 111.7(4) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C68 C67 C66 113.3(4) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
N8 C85 C86 178.8(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C81 C82 177.8(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C77 C78 C79 110.9(4) . . ?
C77 C78 H78A 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N9 C87 C88 178.6(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C55 C54 113.2(5) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N7 C83 C84 175.6(8) . . ?
C80 C79 C78 98.1(5) . . ?
C80 C79 H79A 112.1 . . ?
C78 C79 H79A 112.1 . . ?
C80 C79 H79B 112.1 . . ?
C78 C79 H79B 112.1 . . ?
H79A C79 H79B 109.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O28 C23 C24 C25 -177.0(3) . . . . ?
C32 C23 C24 C25 2.2(4) . . . . ?
C23 C24 C25 C26 179.2(3) . . . . ?
C23 C24 C25 C30 -0.4(4) . . . . ?
C28 C27 C26 C25 0.9(5) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C26 C27 -178.8(3) . . . . ?
C24 C23 C32 C31 -2.0(5) . . . . ?
O28 C23 C32 C31 177.3(3) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C26 C25 C30 C31 178.8(3) . . . . ?
C24 C25 C30 C31 -1.6(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C24 C25 C30 C29 178.2(3) . . . . ?
C23 C32 C31 C30 -0.1(5) . . . . ?
C25 C30 C31 C32 1.9(5) . . . . ?
C29 C30 C31 C32 -178.0(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C25 C30 C29 C28 0.4(5) . . . . ?
C31 C30 C29 C28 -179.7(3) . . . . ?
Mn1 O10 C1 C4 -2.3(2) . . . 3_668 ?
Mo1 O10 C1 C4 119.19(18) 3_668 . . 3_668 ?
Mo3 O10 C1 C4 -122.46(18) . . . 3_668 ?
Mn1 O11 C2 C4 -2.5(3) . . . 3_668 ?
Mo2 O11 C2 C4 -126.16(18) 3_668 . . 3_668 ?
Mo3 O11 C2 C4 123.71(18) 3_668 . . 3_668 ?
C24 C23 O28 C22 -1.5(4) . . . . ?
C32 C23 O28 C22 179.3(2) . . . . ?
Mn2 O26 C19 C20 0.9(3) . . . . ?
Mo5 O26 C19 C20 123.78(18) 3_567 . . . ?
Mo4 O26 C19 C20 -122.66(18) 3_567 . . . ?
O26 C19 C20 N2 179.24(19) . . . . ?
O26 C19 C20 C18 -65.8(3) . . . 3_567 ?
O26 C19 C20 C17 61.7(3) . . . 3_567 ?
O27 C21 N2 C20 3.9(4) . . . . ?
C22 C21 N2 C20 -174.0(2) . . . . ?
C19 C20 N2 C21 -165.9(2) . . . . ?
C18 C20 N2 C21 75.2(3) 3_567 . . . ?
C17 C20 N2 C21 -46.5(3) 3_567 . . . ?
Mn1 O12 C3 C4 1.0(3) . . . . ?
Mo2 O12 C3 C4 -122.94(18) 3_668 . . . ?
Mo1 O12 C3 C4 125.86(18) 3_668 . . . ?
C23 O28 C22 C21 175.0(2) . . . . ?
O27 C21 C22 O28 177.3(2) . . . . ?
N2 C21 C22 O28 -4.5(3) . . . . ?
Mn2 O25 C17 C20 0.2(3) . . . 3_567 ?
Mo5 O25 C17 C20 125.37(18) 3_567 . . 3_567 ?
Mo6 O25 C17 C20 -125.44(18) 3_567 . . 3_567 ?
Mn2 O24 C18 C20 0.0(2) . . . 3_567 ?
Mo6 O24 C18 C20 121.26(18) . . . 3_567 ?
Mo4 O24 C18 C20 -122.04(18) 3_567 . . 3_567 ?
C37 N3 C45 C46 -57.3(3) . . . . ?
C33 N3 C45 C46 -178.4(2) . . . . ?
C41 N3 C45 C46 60.2(3) . . . . ?
C33 N3 C37 C38 63.0(3) . . . . ?
C41 N3 C37 C38 -175.8(2) . . . . ?
C45 N3 C37 C38 -55.0(3) . . . . ?
C37 N3 C33 C34 61.5(3) . . . . ?
C41 N3 C33 C34 -56.1(3) . . . . ?
C45 N3 C33 C34 -177.2(2) . . . . ?
C37 N3 C41 C42 -172.6(2) . . . . ?
C33 N3 C41 C42 -51.6(3) . . . . ?
C45 N3 C41 C42 66.4(3) . . . . ?
N3 C37 C38 C39 -171.8(2) . . . . ?
N3 C45 C46 C47 170.1(3) . . . . ?
C5 N1 C4 C1 -63.0(3) . . . 3_668 ?
C5 N1 C4 C3 178.0(2) . . . . ?
C5 N1 C4 C2 59.9(3) . . . 3_668 ?
O12 C3 C4 N1 -179.58(19) . . . . ?
O12 C3 C4 C1 65.2(3) . . . 3_668 ?
O12 C3 C4 C2 -63.0(3) . . . 3_668 ?
C4 N1 C5 O13 -6.1(4) . . . . ?
C4 N1 C5 C6 175.0(2) . . . . ?
C9 C8 C7 O14 -179.2(3) . . . . ?
C9 C8 C7 C16 0.1(4) . . . . ?
C6 O14 C7 C8 -8.0(4) . . . . ?
C6 O14 C7 C16 172.6(3) . . . . ?
C7 C8 C9 C14 -0.1(4) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C7 O14 C6 C5 -175.7(2) . . . . ?
O13 C5 C6 O14 168.0(3) . . . . ?
N1 C5 C6 O14 -12.9(3) . . . . ?
N3 C41 C42 C43 -175.8(3) . . . . ?
C45 C46 C47 C48 177.0(3) . . . . ?
N3 C33 C34 C35 176.4(3) . . . . ?
C33 C34 C35 C36 -179.5(3) . . . . ?
C53 N4 C61 C62 -175.0(3) . . . . ?
C57 N4 C61 C62 63.1(4) . . . . ?
C49 N4 C61 C62 -54.6(3) . . . . ?
C61 N4 C49 C50 -62.9(4) . . . . ?
C53 N4 C49 C50 55.3(4) . . . . ?
C57 N4 C49 C50 176.5(3) . . . . ?
C10 C9 C14 C15 -179.7(3) . . . . ?
C8 C9 C14 C15 -0.2(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C8 C9 C14 C13 179.7(3) . . . . ?
N4 C49 C50 C51 152.3(3) . . . . ?
C9 C14 C13 C12 -0.1(5) . . . . ?
C15 C14 C13 C12 179.8(3) . . . . ?
C8 C7 C16 C15 0.2(5) . . . . ?
O14 C7 C16 C15 179.6(3) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C37 C38 C39 C40 175.9(3) . . . . ?
C7 C16 C15 C14 -0.5(5) . . . . ?
C9 C14 C15 C16 0.5(5) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C59 C58 C57 N4 -176.2(3) . . . . ?
C61 N4 C57 C58 59.9(4) . . . . ?
C53 N4 C57 C58 -59.5(3) . . . . ?
C49 N4 C57 C58 179.7(3) . . . . ?
C61 N4 C53 C54 178.7(3) . . . . ?
C57 N4 C53 C54 -59.4(4) . . . . ?
C49 N4 C53 C54 58.8(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C69 N5 C65 C66 -56.6(4) . . . . ?
C77 N5 C65 C66 61.7(4) . . . . ?
C73 N5 C65 C66 -177.4(3) . . . . ?
C65 N5 C69 C70 -64.8(4) . . . . ?
C77 N5 C69 C70 173.4(3) . . . . ?
C73 N5 C69 C70 52.7(4) . . . . ?
C14 C13 C12 C11 -0.4(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C41 C42 C43 C44 -176.3(3) . . . . ?
C57 C58 C59 C60 -176.8(3) . . . . ?
N5 C69 C70 C71 177.2(3) . . . . ?
C69 N5 C77 C78 -171.7(4) . . . . ?
C65 N5 C77 C78 67.1(4) . . . . ?
C73 N5 C77 C78 -50.8(4) . . . . ?
N4 C61 C62 C63 178.1(3) . . . . ?
C64 C63 C62 C61 -174.5(3) . . . . ?
C69 N5 C73 C74 61.9(4) . . . . ?
C65 N5 C73 C74 -177.4(3) . . . . ?
C77 N5 C73 C74 -55.9(4) . . . . ?
C69 C70 C71 C72 173.6(4) . . . . ?
N4 C53 C54 C55 -173.1(3) . . . . ?
N5 C73 C74 C75 -167.8(3) . . . . ?
N5 C65 C66 C67 -173.4(3) . . . . ?
C73 C74 C75 C76 -172.3(3) . . . . ?
C49 C50 C51 C52 178.0(4) . . . . ?
C65 C66 C67 C68 -178.4(4) . . . . ?
N5 C77 C78 C79 170.8(4) . . . . ?
C53 C54 C55 C56 -74.1(6) . . . . ?
C77 C78 C79 C80 73.8(6) . . . . ?

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
C1 H1A O13 0.99 2.55 3.163(3) 119.8 3_668
C2 H2B O13 0.99 2.46 3.059(3) 118.4 3_668
N2 H2 O28 0.88 2.20 2.648(3) 111.1 .
C3 H3B N10 0.99 2.68 3.336(4) 124.0 3_668
C17 H17A O27 0.99 2.27 2.896(3) 120.3 3_567
C37 H37B O6 0.99 2.58 3.079(3) 111.3 .
C33 H33A O27 0.99 2.28 3.246(3) 166.3 .
C33 H33B O16 0.99 2.48 3.461(3) 168.8 .
C41 H41B O4 0.99 2.47 3.345(3) 146.5 .
C38 H38B O16 0.99 2.49 3.429(4) 159.3 .
C46 H46A O2 0.99 2.58 3.369(4) 136.7 .
C46 H46B O13 0.99 2.60 3.529(4) 156.2 .
C61 H61A O18 0.99 2.44 3.348(3) 152.3 2_557
C50 H50B O18 0.99 2.53 3.481(4) 162.2 2_557
C16 H16 N10 0.95 2.66 3.488(4) 146.1 3_668
C57 H57A O16 0.99 2.61 3.486(3) 147.2 .
C70 H70B N8 0.99 2.65 3.459(6) 139.5 .
C77 H77B O5 0.99 2.53 3.174(4) 122.3 2_647
C73 H73A O2 0.99 2.55 3.156(4) 119.1 .
C73 H73A O9 0.99 2.63 3.454(4) 141.1 3_668
C74 H74A N10 0.99 2.65 3.511(5) 145.2 2_647
C90 H90A O3 0.98 2.21 3.181(4) 168.6 .
C86 H86A O27 0.98 2.51 3.321(5) 140.0 .
C86 H86B O19 0.98 2.36 3.308(5) 162.7 .
C82 H82B O15 0.98 2.45 3.305(6) 146.1 .
C82 H82B O18 0.98 2.51 3.192(6) 126.9 .
C82 H82C N7 0.98 2.60 3.468(10) 147.5 4_566
C88 H88C O8 0.98 2.34 3.238(6) 151.8 .
C84 H84B O23 0.98 2.49 3.386(6) 151.8 .
C1 H1A O13 0.99 2.55 3.163(3) 119.8 3_668
C2 H2B O13 0.99 2.46 3.059(3) 118.4 3_668
N2 H2 O28 0.88 2.20 2.648(3) 111.1 .
C3 H3B N10 0.99 2.68 3.336(4) 124.0 3_668
C17 H17A O27 0.99 2.27 2.896(3) 120.3 3_567
C37 H37B O6 0.99 2.58 3.079(3) 111.3 .
C33 H33A O27 0.99 2.28 3.246(3) 166.3 .
C33 H33B O16 0.99 2.48 3.461(3) 168.8 .
C41 H41B O4 0.99 2.47 3.345(3) 146.5 .
C38 H38B O16 0.99 2.49 3.429(4) 159.3 .
C46 H46A O2 0.99 2.58 3.369(4) 136.7 .
C46 H46B O13 0.99 2.60 3.529(4) 156.2 .
C61 H61A O18 0.99 2.44 3.348(3) 152.3 2_557
C50 H50B O18 0.99 2.53 3.481(4) 162.2 2_557
C16 H16 N10 0.95 2.66 3.488(4) 146.1 3_668
C57 H57A O16 0.99 2.61 3.486(3) 147.2 .
C70 H70B N8 0.99 2.65 3.459(6) 139.5 .
C77 H77B O5 0.99 2.53 3.174(4) 122.3 2_647
C73 H73A O2 0.99 2.55 3.156(4) 119.1 .
C73 H73A O9 0.99 2.63 3.454(4) 141.1 3_668
C74 H74A N10 0.99 2.65 3.511(5) 145.2 2_647
C90 H90A O3 0.98 2.21 3.181(4) 168.6 .
C86 H86A O27 0.98 2.51 3.321(5) 140.0 .
C86 H86B O19 0.98 2.36 3.308(5) 162.7 .
C82 H82B O15 0.98 2.45 3.305(6) 146.1 .
C82 H82B O18 0.98 2.51 3.192(6) 126.9 .
C82 H82C N7 0.98 2.60 3.468(10) 147.5 4_566
C88 H88C O8 0.98 2.34 3.238(6) 151.8 .
C84 H84B O23 0.98 2.49 3.386(6) 151.8 .

_refine_diff_density_max         3.326
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1061759'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H152 Mn Mo6 N9 O30'
_chemical_formula_weight         2398.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1909(3)
_cell_length_b                   19.5198(3)
_cell_length_c                   27.7496(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.562(2)
_cell_angle_gamma                90
_cell_volume                     10304.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    49478
_cell_measurement_theta_min      1.9380
_cell_measurement_theta_max      28.0600

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             4944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1896
_exptl_crystal_size_mid          0.1670
_exptl_crystal_size_min          0.1042
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111668
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23582
_reflns_number_gt                20488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014) and OlEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 241 78 ' '
2 0.000 0.500 0.500 241 78 ' '
3 0.454 0.700 0.463 199 40 ' '
4 0.454 0.800 0.963 196 40 ' '
5 0.547 0.204 0.038 196 40 ' '
6 0.547 0.296 0.538 193 40 ' '

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+12.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23582
_refine_ls_number_parameters     1093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.74973(2) 0.71105(2) 0.26059(2) 0.01307(6) Uani 1 1 d . . . . .
Mo2 Mo 0.74593(2) 0.88185(2) 0.26614(2) 0.01726(4) Uani 1 1 d . . . . .
Mo1 Mo 0.83866(2) 0.80300(2) 0.18679(2) 0.01725(4) Uani 1 1 d . . . . .
Mo3 Mo 0.65377(2) 0.79000(2) 0.33741(2) 0.01726(4) Uani 1 1 d . . . . .
Mo4 Mo 0.65992(2) 0.61829(2) 0.33373(2) 0.01902(5) Uani 1 1 d . . . . .
Mo6 Mo 0.84439(2) 0.63110(2) 0.18411(2) 0.01662(4) Uani 1 1 d . . . . .
Mo5 Mo 0.75460(2) 0.53927(2) 0.25585(2) 0.01925(5) Uani 1 1 d . . . . .
O21 O 0.72852(8) 0.78496(7) 0.21294(5) 0.0173(3) Uani 1 1 d . . . . .
O23 O 0.76689(8) 0.78498(7) 0.31452(5) 0.0175(3) Uani 1 1 d . . . . .
O11 O 0.71234(9) 0.93696(8) 0.22137(6) 0.0251(4) Uani 1 1 d . . . . .
O20 O 0.65469(8) 0.70571(7) 0.27390(5) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.69171(10) 0.56261(9) 0.37830(6) 0.0306(4) Uani 1 1 d . . . . .
O14 O 0.65745(8) 0.84853(7) 0.28239(5) 0.0182(3) Uani 1 1 d . . . . .
O22 O 0.77124(8) 0.63666(8) 0.30783(5) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.56447(9) 0.78163(8) 0.33293(6) 0.0253(4) Uani 1 1 d . . . . .
O16 O 0.66653(8) 0.56568(8) 0.27590(6) 0.0200(3) Uani 1 1 d . . . . .
O24 O 0.84447(7) 0.71563(7) 0.24641(5) 0.0150(3) Uani 1 1 d . . . . .
O19 O 0.73392(8) 0.63630(8) 0.20709(5) 0.0176(3) Uani 1 1 d . . . . .
O7 O 0.82066(9) 0.57651(8) 0.13697(6) 0.0257(4) Uani 1 1 d . . . . .
O12 O 0.77644(9) 0.93305(8) 0.31432(6) 0.0255(4) Uani 1 1 d . . . . .
O9 O 0.80804(10) 0.85909(9) 0.14221(6) 0.0299(4) Uani 1 1 d . . . . .
O13 O 0.83307(8) 0.85642(7) 0.24480(6) 0.0185(3) Uani 1 1 d . . . . .
O17 O 0.84313(8) 0.57199(8) 0.23943(6) 0.0192(3) Uani 1 1 d . . . . .
O10 O 0.92777(9) 0.80361(9) 0.18927(6) 0.0271(4) Uani 1 1 d . . . . .
O8 O 0.93320(8) 0.64082(8) 0.18759(6) 0.0245(3) Uani 1 1 d . . . . .
O15 O 0.68435(8) 0.70371(8) 0.36573(6) 0.0194(3) Uani 1 1 d . . . . .
O6 O 0.78589(9) 0.48456(9) 0.30132(7) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.56358(9) 0.70942(9) 0.14930(7) 0.0184(4) Uani 1 1 d . . . . .
H2N H 0.5250 0.7043 0.1615 0.022 Uiso 1 1 calc R U . . .
N1 N 0.93880(10) 0.71087(9) 0.36962(7) 0.0191(4) Uani 1 1 d . . . . .
H1N H 0.9761 0.7225 0.3575 0.023 Uiso 1 1 calc R U . . .
O18 O 0.81375(8) 0.71748(7) 0.15477(5) 0.0181(3) Uani 1 1 d . . . . .
O28 O 0.43388(8) 0.72452(8) 0.10938(6) 0.0245(3) Uani 1 1 d . . . . .
O25 O 0.90048(9) 0.68305(9) 0.44177(6) 0.0297(4) Uani 1 1 d . . . . .
O26 O 1.06974(9) 0.69073(9) 0.40272(6) 0.0292(4) Uani 1 1 d . . . . .
O1 O 0.67740(9) 0.84289(8) 0.38555(6) 0.0271(4) Uani 1 1 d . . . . .
O27 O 0.60678(9) 0.72248(10) 0.07675(6) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.57069(9) 0.61663(9) 0.33149(6) 0.0292(4) Uani 1 1 d . . . . .
N4 N 0.43567(10) 0.65961(11) 0.19525(8) 0.0265(4) Uani 1 1 d . . . . .
O5 O 0.72377(9) 0.48810(9) 0.20803(7) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.87277(11) 0.71250(11) 0.33635(8) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.60126(11) 0.70200(12) 0.23301(8) 0.0185(4) Uani 1 1 d . . . . .
H19A H 0.5673 0.7381 0.2358 0.022 Uiso 1 1 calc R U . . .
H19B H 0.5770 0.6585 0.2340 0.022 Uiso 1 1 calc R U . . .
C18 C 0.62857(11) 0.70876(11) 0.18350(8) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.82953(11) 0.77560(11) 0.34805(8) 0.0194(4) Uani 1 1 d . . . . .
H1B H 0.8168 0.7707 0.3806 0.023 Uiso 1 1 calc R U . . .
H1A H 0.8586 0.8162 0.3477 0.023 Uiso 1 1 calc R U . . .
C20 C 0.55815(12) 0.71721(12) 0.10098(8) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.89876(11) 0.71784(12) 0.28659(8) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.9245 0.7604 0.2853 0.023 Uiso 1 1 calc R U . . .
H2B H 0.9313 0.6806 0.2834 0.023 Uiso 1 1 calc R U . . .
C17 C 0.66620(11) 0.77735(11) 0.17871(8) 0.0188(4) Uani 1 1 d . . . . .
H17B H 0.6786 0.7812 0.1461 0.023 Uiso 1 1 calc R U . . .
H17A H 0.6341 0.8144 0.1833 0.023 Uiso 1 1 calc R U . . .
N6 N 0.08940(11) 0.54637(10) 0.27130(8) 0.0281(5) Uani 1 1 d . . . . .
N3 N 1.06822(11) 0.77467(12) 0.32549(8) 0.0309(5) Uani 1 1 d . . . . .
C16 C 0.67229(11) 0.64560(11) 0.17251(8) 0.0202(4) Uani 1 1 d . . . . .
H16A H 0.6431 0.6050 0.1723 0.024 Uiso 1 1 calc R U . . .
H16B H 0.6862 0.6506 0.1403 0.024 Uiso 1 1 calc R U . . .
N7 N 0.79515(11) 0.66115(11) 0.01074(7) 0.0275(4) Uani 1 1 d . . . . .
C21 C 0.48345(13) 0.71900(15) 0.07528(9) 0.0310(6) Uani 1 1 d . . . . .
H21B H 0.4780 0.7578 0.0532 0.037 Uiso 1 1 calc R U . . .
H21A H 0.4741 0.6776 0.0562 0.037 Uiso 1 1 calc R U . . .
C4 C 0.83379(12) 0.64445(12) 0.34217(8) 0.0219(5) Uani 1 1 d . . . . .
H4B H 0.8654 0.6067 0.3382 0.026 Uiso 1 1 calc R U . . .
H4A H 0.8211 0.6420 0.3748 0.026 Uiso 1 1 calc R U . . .
C30 C 0.38601(12) 0.64040(12) 0.15756(10) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.94752(12) 0.69334(11) 0.41671(8) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.57339(11) 0.38872(10) 0.27347(9) 0.0324(5) Uani 1 1 d . . . . .
C22 C 0.38722(12) 0.67174(12) 0.11153(9) 0.0261(5) Uani 1 1 d . . . . .
C29 C 0.43423(14) 0.62846(15) 0.23712(10) 0.0354(6) Uani 1 1 d . . . . .
H29 H 0.4685 0.6401 0.2627 0.042 Uiso 1 1 calc R U . . .
C6 C 1.02370(13) 0.68573(14) 0.43886(9) 0.0296(5) Uani 1 1 d . . . . .
H6B H 1.0353 0.7212 0.4631 0.035 Uiso 1 1 calc R U . . .
H6A H 1.0302 0.6417 0.4550 0.035 Uiso 1 1 calc R U . . .
C64 C 0.92194(14) 0.70484(14) 0.03553(9) 0.0326(6) Uani 1 1 d . . . . .
H64A H 0.9114 0.7475 0.0182 0.039 Uiso 1 1 calc R U . . .
H64B H 0.9414 0.6731 0.0139 0.039 Uiso 1 1 calc R U . . .
C71 C 0.76737(14) 0.72717(13) -0.01352(9) 0.0287(5) Uani 1 1 d . . . . .
H71B H 0.8049 0.7483 -0.0285 0.034 Uiso 1 1 calc R U . . .
H71A H 0.7301 0.7157 -0.0394 0.034 Uiso 1 1 calc R U . . .
C60 C 0.17183(15) 0.57017(15) 0.35045(11) 0.0374(6) Uani 1 1 d . . . . .
H60B H 0.1340 0.5642 0.3700 0.045 Uiso 1 1 calc R U . . .
H60A H 0.1746 0.6184 0.3425 0.045 Uiso 1 1 calc R U . . .
C67 C 0.81945(14) 0.61665(13) -0.02844(9) 0.0297(5) Uani 1 1 d . . . . .
H67A H 0.8560 0.6409 -0.0426 0.036 Uiso 1 1 calc R U . . .
H67B H 0.7803 0.6101 -0.0539 0.036 Uiso 1 1 calc R U . . .
C52 C 0.01543(14) 0.47132(13) 0.31993(11) 0.0342(6) Uani 1 1 d . . . . .
H52A H 0.0570 0.4584 0.3418 0.041 Uiso 1 1 calc R U . . .
H52B H 0.0086 0.4377 0.2940 0.041 Uiso 1 1 calc R U . . .
C47 C 0.09124(14) 0.61936(13) 0.25267(10) 0.0322(6) Uani 1 1 d . . . . .
H47A H 0.0465 0.6292 0.2333 0.039 Uiso 1 1 calc R U . . .
H47B H 0.0959 0.6501 0.2804 0.039 Uiso 1 1 calc R U . . .
C53 C -0.04781(14) 0.47134(14) 0.34726(11) 0.0378(6) Uani 1 1 d . . . . .
H53A H -0.0883 0.4886 0.3261 0.045 Uiso 1 1 calc R U . . .
H53B H -0.0390 0.5020 0.3749 0.045 Uiso 1 1 calc R U . . .
C26 C 0.33492(14) 0.58914(14) 0.16252(12) 0.0377(7) Uani 1 1 d . . . . .
C75 C 0.73898(14) 0.62467(15) 0.03493(9) 0.0328(6) Uani 1 1 d . . . . .
H75A H 0.7600 0.5846 0.0517 0.039 Uiso 1 1 calc R U . . .
H75B H 0.7241 0.6549 0.0593 0.039 Uiso 1 1 calc R U . . .
C51 C 0.02647(13) 0.54119(13) 0.29870(10) 0.0288(5) Uani 1 1 d . . . . .
H51A H 0.0319 0.5745 0.3249 0.035 Uiso 1 1 calc R U . . .
H51B H -0.0153 0.5534 0.2768 0.035 Uiso 1 1 calc R U . . .
C59 C 0.15679(13) 0.52873(14) 0.30418(10) 0.0319(6) Uani 1 1 d . . . . .
H59B H 0.1550 0.4807 0.3129 0.038 Uiso 1 1 calc R U . . .
H59A H 0.1959 0.5344 0.2857 0.038 Uiso 1 1 calc R U . . .
C63 C 0.85536(14) 0.67526(15) 0.05085(9) 0.0314(6) Uani 1 1 d . . . . .
H63A H 0.8386 0.7066 0.0739 0.038 Uiso 1 1 calc R U . . .
H63B H 0.8673 0.6326 0.0679 0.038 Uiso 1 1 calc R U . . .
C44 C 0.65299(15) 0.35633(14) 0.35220(11) 0.0368(6) Uani 1 1 d . . . . .
H44A H 0.6665 0.3126 0.3396 0.044 Uiso 1 1 calc R U . . .
H44B H 0.6118 0.3491 0.3684 0.044 Uiso 1 1 calc R U . . .
C56 C 0.02119(15) 0.50498(14) 0.19082(10) 0.0353(6) Uani 1 1 d . . . . .
H56A H 0.0240 0.5493 0.1754 0.042 Uiso 1 1 calc R U . . .
H56B H -0.0219 0.5035 0.2056 0.042 Uiso 1 1 calc R U . . .
C55 C 0.08383(14) 0.49556(13) 0.22959(10) 0.0321(6) Uani 1 1 d . . . . .
H55A H 0.1263 0.4986 0.2143 0.038 Uiso 1 1 calc R U . . .
H55B H 0.0819 0.4497 0.2429 0.038 Uiso 1 1 calc R U . . .
C31 C 0.58435(16) 0.32031(14) 0.25029(12) 0.0413(7) Uani 1 1 d . . . . .
H31A H 0.5907 0.2858 0.2757 0.050 Uiso 1 1 calc R U . . .
H31B H 0.5420 0.3087 0.2288 0.050 Uiso 1 1 calc R U . . .
C39 C 0.56624(14) 0.44553(13) 0.23574(11) 0.0348(6) Uani 1 1 d . . . . .
H39A H 0.5577 0.4881 0.2519 0.042 Uiso 1 1 calc R U . . .
H39B H 0.6108 0.4502 0.2232 0.042 Uiso 1 1 calc R U . . .
C40 C 0.50925(15) 0.43664(14) 0.19312(11) 0.0396(7) Uani 1 1 d . . . . .
H40A H 0.4635 0.4380 0.2044 0.048 Uiso 1 1 calc R U . . .
H40B H 0.5144 0.3925 0.1779 0.048 Uiso 1 1 calc R U . . .
C43 C 0.63581(16) 0.40653(14) 0.31064(11) 0.0400(7) Uani 1 1 d . . . . .
H43A H 0.6273 0.4510 0.3243 0.048 Uiso 1 1 calc R U . . .
H43B H 0.6769 0.4109 0.2939 0.048 Uiso 1 1 calc R U . . .
C15 C 1.11716(13) 0.78595(14) 0.36526(11) 0.0340(6) Uani 1 1 d . . . . .
C7 C 1.11688(13) 0.74373(15) 0.40656(10) 0.0344(6) Uani 1 1 d . . . . .
C14 C 1.06976(15) 0.81479(16) 0.28746(11) 0.0411(7) Uani 1 1 d . . . . .
H14 H 1.0365 0.8076 0.2604 0.049 Uiso 1 1 calc R U . . .
C72 C 0.73933(17) 0.77947(15) 0.01912(11) 0.0395(7) Uani 1 1 d . . . . .
H72B H 0.7772 0.7957 0.0430 0.047 Uiso 1 1 calc R U . . .
H72A H 0.7041 0.7584 0.0364 0.047 Uiso 1 1 calc R U . . .
C28 C 0.38420(15) 0.57864(15) 0.24586(12) 0.0419(7) Uani 1 1 d . . . . .
H28 H 0.3850 0.5592 0.2765 0.050 Uiso 1 1 calc R U . . .
C57 C 0.02022(17) 0.44852(15) 0.15294(11) 0.0417(7) Uani 1 1 d . . . . .
H57A H 0.0119 0.4048 0.1677 0.050 Uiso 1 1 calc R U . . .
H57B H 0.0656 0.4464 0.1412 0.050 Uiso 1 1 calc R U . . .
C65 C 0.97534(15) 0.71772(16) 0.08026(10) 0.0377(6) Uani 1 1 d . . . . .
H65B H 0.9559 0.7503 0.1013 0.045 Uiso 1 1 calc R U . . .
H65A H 0.9841 0.6752 0.0981 0.045 Uiso 1 1 calc R U . . .
C23 C 0.34222(14) 0.65098(15) 0.07207(11) 0.0394(7) Uani 1 1 d . . . . .
H23 H 0.3439 0.6709 0.0418 0.047 Uiso 1 1 calc R U . . .
C68 C 0.84756(16) 0.54674(15) -0.01137(10) 0.0387(6) Uani 1 1 d . . . . .
H68A H 0.8826 0.5520 0.0170 0.046 Uiso 1 1 calc R U . . .
H68B H 0.8096 0.5188 -0.0023 0.046 Uiso 1 1 calc R U . . .
C66 C 1.04452(15) 0.74533(16) 0.06709(10) 0.0399(7) Uani 1 1 d . . . . .
H66B H 1.0646 0.7127 0.0470 0.060 Uiso 1 1 calc R U . . .
H66C H 1.0764 0.7530 0.0962 0.060 Uiso 1 1 calc R U . . .
H66A H 1.0362 0.7877 0.0497 0.060 Uiso 1 1 calc R U . . .
C69 C 0.88011(16) 0.51182(16) -0.05163(11) 0.0432(7) Uani 1 1 d . . . . .
H69A H 0.8451 0.5084 -0.0801 0.052 Uiso 1 1 calc R U . . .
H69B H 0.9183 0.5400 -0.0602 0.052 Uiso 1 1 calc R U . . .
C49 C 0.14329(17) 0.70871(16) 0.20405(13) 0.0471(8) Uani 1 1 d . . . . .
H49A H 0.0975 0.7151 0.1852 0.057 Uiso 1 1 calc R U . . .
H49B H 0.1465 0.7394 0.2317 0.057 Uiso 1 1 calc R U . . .
C77 C 0.62405(16) 0.56225(16) 0.02930(11) 0.0415(7) Uani 1 1 d . . . . .
H77B H 0.6120 0.5907 0.0556 0.050 Uiso 1 1 calc R U . . .
H77A H 0.5811 0.5534 0.0076 0.050 Uiso 1 1 calc R U . . .
C27 C 0.33520(16) 0.55968(15) 0.20905(12) 0.0439(7) Uani 1 1 d . . . . .
H27 H 0.3015 0.5272 0.2143 0.053 Uiso 1 1 calc R U . . .
C76 C 0.67452(16) 0.60211(18) 0.00134(11) 0.0440(7) Uani 1 1 d . . . . .
H76A H 0.6887 0.5734 -0.0242 0.053 Uiso 1 1 calc R U . . .
H76B H 0.6507 0.6420 -0.0138 0.053 Uiso 1 1 calc R U . . .
C61 C 0.24098(16) 0.54688(17) 0.37909(12) 0.0453(7) Uani 1 1 d . . . . .
H61B H 0.2382 0.4983 0.3860 0.054 Uiso 1 1 calc R U . . .
H61A H 0.2786 0.5536 0.3594 0.054 Uiso 1 1 calc R U . . .
C41 C 0.51440(16) 0.49351(14) 0.15628(11) 0.0411(7) Uani 1 1 d . . . . .
H41A H 0.5051 0.5370 0.1711 0.049 Uiso 1 1 calc R U . . .
H41B H 0.5620 0.4949 0.1482 0.049 Uiso 1 1 calc R U . . .
C48 C 0.14929(15) 0.63537(15) 0.22231(12) 0.0416(7) Uani 1 1 d . . . . .
H48B H 0.1462 0.6042 0.1949 0.050 Uiso 1 1 calc R U . . .
H48A H 0.1946 0.6287 0.2417 0.050 Uiso 1 1 calc R U . . .
C54 C -0.06438(17) 0.40064(16) 0.36504(13) 0.0482(8) Uani 1 1 d . . . . .
H54A H -0.0731 0.3700 0.3378 0.072 Uiso 1 1 calc R U . . .
H54B H -0.1053 0.4029 0.3815 0.072 Uiso 1 1 calc R U . . .
H54C H -0.0252 0.3841 0.3871 0.072 Uiso 1 1 calc R U . . .
C35 C 0.50723(16) 0.38334(16) 0.29798(14) 0.0495(8) Uani 1 1 d . . . . .
H35B H 0.4674 0.3767 0.2731 0.059 Uiso 1 1 calc R U . . .
H35A H 0.5110 0.3429 0.3185 0.059 Uiso 1 1 calc R U . . .
C24 C 0.29280(17) 0.59852(18) 0.07789(13) 0.0548(9) Uani 1 1 d . . . . .
H24 H 0.2625 0.5838 0.0509 0.066 Uiso 1 1 calc R U . . .
C73 C 0.7072(2) 0.83916(17) -0.01073(13) 0.0531(8) Uani 1 1 d . . . . .
H73A H 0.6707 0.8223 -0.0353 0.064 Uiso 1 1 calc R U . . .
H73B H 0.7431 0.8606 -0.0272 0.064 Uiso 1 1 calc R U . . .
C11 C 1.16735(17) 0.83919(19) 0.36651(14) 0.0555(9) Uani 1 1 d . . . . .
C58 C -0.03713(18) 0.4616(2) 0.11016(12) 0.0557(9) Uani 1 1 d . . . . .
H58B H -0.0395 0.4234 0.0882 0.084 Uiso 1 1 calc R U . . .
H58A H -0.0262 0.5025 0.0934 0.084 Uiso 1 1 calc R U . . .
H58C H -0.0816 0.4670 0.1220 0.084 Uiso 1 1 calc R U . . .
C25 C 0.28868(17) 0.56947(17) 0.12144(13) 0.0525(9) Uani 1 1 d . . . . .
H25 H 0.2549 0.5361 0.1243 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7128(2) 0.38413(16) 0.38829(12) 0.0541(9) Uani 1 1 d . . . . .
H45A H 0.7533 0.3921 0.3715 0.065 Uiso 1 1 calc R U . . .
H45B H 0.6987 0.4279 0.4005 0.065 Uiso 1 1 calc R U . . .
C13 C 1.11890(19) 0.86795(19) 0.28537(15) 0.0586(10) Uani 1 1 d . . . . .
H13 H 1.1185 0.8942 0.2574 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6455(2) 0.31680(17) 0.22190(14) 0.0572(9) Uani 1 1 d . . . . .
H32B H 0.6881 0.3311 0.2421 0.069 Uiso 1 1 calc R U . . .
H32A H 0.6377 0.3472 0.1941 0.069 Uiso 1 1 calc R U . . .
C8 C 1.16397(16) 0.7538(2) 0.44757(12) 0.0581(10) Uani 1 1 d . . . . .
H8 H 1.1636 0.7256 0.4745 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1668(2) 0.8802(2) 0.32488(17) 0.0694(12) Uani 1 1 d . . . . .
H12 H 1.1990 0.9157 0.3244 0.083 Uiso 1 1 calc R U . . .
C62 C 0.25810(19) 0.5858(2) 0.42653(13) 0.0587(9) Uani 1 1 d . . . . .
H62C H 0.2616 0.6338 0.4198 0.088 Uiso 1 1 calc R U . . .
H62A H 0.3020 0.5697 0.4433 0.088 Uiso 1 1 calc R U . . .
H62B H 0.2215 0.5783 0.4465 0.088 Uiso 1 1 calc R U . . .
C50 C 0.19962(19) 0.7277(2) 0.17289(15) 0.0612(10) Uani 1 1 d . . . . .
H50C H 0.1958 0.6985 0.1449 0.092 Uiso 1 1 calc R U . . .
H50A H 0.2451 0.7221 0.1914 0.092 Uiso 1 1 calc R U . . .
H50B H 0.1935 0.7745 0.1627 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4640(2) 0.48505(19) 0.10997(13) 0.0602(10) Uani 1 1 d . . . . .
H42A H 0.4669 0.5244 0.0896 0.090 Uiso 1 1 calc R U . . .
H42C H 0.4169 0.4807 0.1178 0.090 Uiso 1 1 calc R U . . .
H42B H 0.4761 0.4447 0.0932 0.090 Uiso 1 1 calc R U . . .
C70 C 0.90808(19) 0.44103(18) -0.03811(16) 0.0621(10) Uani 1 1 d . . . . .
H70C H 0.9266 0.4210 -0.0654 0.093 Uiso 1 1 calc R U . . .
H70B H 0.8707 0.4129 -0.0293 0.093 Uiso 1 1 calc R U . . .
H70A H 0.9447 0.4443 -0.0111 0.093 Uiso 1 1 calc R U . . .
C33 C 0.6535(3) 0.2430(2) 0.20478(16) 0.0763(13) Uani 1 1 d . . . . .
H33A H 0.6635 0.2139 0.2332 0.092 Uiso 1 1 calc R U . . .
H33B H 0.6088 0.2283 0.1874 0.092 Uiso 1 1 calc R U . . .
C46 C 0.7338(2) 0.33636(18) 0.43098(13) 0.0622(10) Uani 1 1 d . . . . .
H46B H 0.7497 0.2936 0.4193 0.093 Uiso 1 1 calc R U . . .
H46C H 0.6940 0.3284 0.4479 0.093 Uiso 1 1 calc R U . . .
H46A H 0.7710 0.3569 0.4528 0.093 Uiso 1 1 calc R U . . .
C78 C 0.6523(2) 0.49578(19) 0.04998(18) 0.0760(13) Uani 1 1 d . . . . .
H78C H 0.6671 0.4682 0.0246 0.114 Uiso 1 1 calc R U . . .
H78A H 0.6163 0.4721 0.0643 0.114 Uiso 1 1 calc R U . . .
H78B H 0.6917 0.5043 0.0744 0.114 Uiso 1 1 calc R U . . .
C36 C 0.4925(3) 0.4446(2) 0.3286(2) 0.1008(19) Uani 1 1 d . . . . .
H36 H 0.5122 0.4870 0.3234 0.121 Uiso 1 1 calc R U . . .
C74 C 0.6761(3) 0.8923(2) 0.02019(18) 0.0843(14) Uani 1 1 d . . . . .
H74C H 0.6592 0.9305 0.0002 0.127 Uiso 1 1 calc R U . . .
H74A H 0.7116 0.9076 0.0455 0.127 Uiso 1 1 calc R U . . .
H74B H 0.6379 0.8723 0.0344 0.127 Uiso 1 1 calc R U . . .
C34 C 0.7073(3) 0.2323(3) 0.1739(2) 0.1067(19) Uani 1 1 d . . . . .
H34B H 0.6938 0.2541 0.1431 0.160 Uiso 1 1 calc R U . . .
H34A H 0.7133 0.1840 0.1690 0.160 Uiso 1 1 calc R U . . .
H34C H 0.7508 0.2515 0.1890 0.160 Uiso 1 1 calc R U . . .
C38 C 0.4365(3) 0.4949(3) 0.39437(19) 0.0926(15) Uani 1 1 d . . . . .
H38C H 0.4310 0.5357 0.3750 0.139 Uiso 1 1 calc R U . . .
H38A H 0.4751 0.5005 0.4198 0.139 Uiso 1 1 calc R U . . .
H38B H 0.3942 0.4865 0.4084 0.139 Uiso 1 1 calc R U . . .
C10 C 1.2154(2) 0.8483(3) 0.40931(18) 0.0846(15) Uani 1 1 d . . . . .
H10 H 1.2491 0.8827 0.4105 0.101 Uiso 1 1 calc R U . . .
C9 C 1.2130(2) 0.8077(3) 0.44808(17) 0.0866(16) Uani 1 1 d . . . . .
H9 H 1.2444 0.8154 0.4760 0.104 Uiso 1 1 calc R U . . .
C37 C 0.4505(4) 0.4365(3) 0.3636(2) 0.135(3) Uani 1 1 d . . . . .
H37 H 0.4304 0.3940 0.3682 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O20 1.9108(15) . ?
Mn1 O24 1.9124(15) . ?
Mn1 O21 1.9631(15) . ?
Mn1 O22 1.9632(15) . ?
Mn1 O23 2.0738(15) . ?
Mn1 O19 2.0752(15) . ?
Mo2 O11 1.7044(16) . ?
Mo2 O12 1.7098(16) . ?
Mo2 O13 1.9115(15) . ?
Mo2 O14 1.9264(15) . ?
Mo2 O23 2.3232(14) . ?
Mo2 O21 2.3954(15) . ?
Mo1 O9 1.6980(17) . ?
Mo1 O10 1.7024(16) . ?
Mo1 O18 1.9217(15) . ?
Mo1 O13 1.9328(15) . ?
Mo1 O21 2.3500(15) . ?
Mo1 O24 2.3684(14) . ?
Mo3 O1 1.7019(17) . ?
Mo3 O2 1.7096(16) . ?
Mo3 O14 1.9158(15) . ?
Mo3 O15 1.9177(15) . ?
Mo3 O23 2.3429(15) . ?
Mo3 O20 2.4128(14) . ?
Mo4 O3 1.6982(17) . ?
Mo4 O4 1.7056(17) . ?
Mo4 O15 1.9180(15) . ?
Mo4 O16 1.9233(16) . ?
Mo4 O22 2.3692(15) . ?
Mo4 O20 2.3739(14) . ?
Mo6 O7 1.7021(16) . ?
Mo6 O8 1.7049(16) . ?
Mo6 O17 1.9231(15) . ?
Mo6 O18 1.9302(15) . ?
Mo6 O19 2.2950(15) . ?
Mo6 O24 2.3898(14) . ?
Mo5 O6 1.7010(17) . ?
Mo5 O5 1.7035(17) . ?
Mo5 O16 1.9183(15) . ?
Mo5 O17 1.9250(15) . ?
Mo5 O19 2.3312(15) . ?
Mo5 O22 2.3822(15) . ?
O21 C17 1.434(3) . ?
O23 C1 1.432(3) . ?
O20 C19 1.427(2) . ?
O22 C4 1.439(3) . ?
O24 C2 1.423(2) . ?
O19 C16 1.433(3) . ?
N2 C20 1.340(3) . ?
N2 C18 1.465(3) . ?
N1 C5 1.340(3) . ?
N1 C3 1.467(3) . ?
O28 C22 1.372(3) . ?
O28 C21 1.431(3) . ?
O25 C5 1.226(3) . ?
O26 C7 1.369(3) . ?
O26 C6 1.425(3) . ?
O27 C20 1.224(3) . ?
N4 C29 1.315(3) . ?
N4 C30 1.371(3) . ?
C3 C2 1.532(3) . ?
C3 C1 1.543(3) . ?
C3 C4 1.543(3) . ?
C19 C18 1.539(3) . ?
C18 C17 1.535(3) . ?
C18 C16 1.544(3) . ?
C20 C21 1.515(3) . ?
N6 C51 1.513(3) . ?
N6 C55 1.517(3) . ?
N6 C47 1.518(3) . ?
N6 C59 1.521(3) . ?
N3 C14 1.318(4) . ?
N3 C15 1.370(3) . ?
N7 C67 1.512(3) . ?
N7 C71 1.518(3) . ?
N7 C75 1.520(3) . ?
N7 C63 1.520(3) . ?
C30 C22 1.419(4) . ?
C30 C26 1.420(3) . ?
C5 C6 1.517(3) . ?
N5 C31 1.509(3) . ?
N5 C43 1.515(3) . ?
N5 C39 1.519(3) . ?
N5 C35 1.521(4) . ?
C22 C23 1.364(4) . ?
C29 C28 1.410(4) . ?
C64 C63 1.513(4) . ?
C64 C65 1.523(4) . ?
C71 C72 1.510(4) . ?
C60 C59 1.513(4) . ?
C60 C61 1.524(4) . ?
C67 C68 1.520(4) . ?
C52 C51 1.511(4) . ?
C52 C53 1.513(4) . ?
C47 C48 1.515(4) . ?
C53 C54 1.513(4) . ?
C26 C25 1.403(4) . ?
C26 C27 1.413(4) . ?
C75 C76 1.513(4) . ?
C44 C43 1.516(4) . ?
C44 C45 1.520(4) . ?
C56 C55 1.515(4) . ?
C56 C57 1.521(4) . ?
C31 C32 1.499(5) . ?
C39 C40 1.511(4) . ?
C40 C41 1.521(4) . ?
C15 C7 1.412(4) . ?
C15 C11 1.414(4) . ?
C7 C8 1.371(4) . ?
C14 C13 1.408(4) . ?
C72 C73 1.513(4) . ?
C28 C27 1.346(4) . ?
C57 C58 1.530(4) . ?
C65 C66 1.521(4) . ?
C23 C24 1.419(4) . ?
C68 C69 1.512(4) . ?
C69 C70 1.512(5) . ?
C49 C50 1.516(5) . ?
C49 C48 1.518(4) . ?
C77 C78 1.492(5) . ?
C77 C76 1.531(4) . ?
C61 C62 1.517(4) . ?
C41 C42 1.512(4) . ?
C35 C36 1.514(5) . ?
C24 C25 1.347(5) . ?
C73 C74 1.517(5) . ?
C11 C12 1.405(6) . ?
C11 C10 1.416(5) . ?
C45 C46 1.520(4) . ?
C13 C12 1.356(6) . ?
C32 C33 1.531(5) . ?
C8 C9 1.410(6) . ?
C33 C34 1.443(6) . ?
C36 C37 1.351(6) . ?
C38 C37 1.471(6) . ?
C10 C9 1.342(7) . ?

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
_geom_angle_publ_flag
O20 Mn1 O24 179.15(7) . . ?
O20 Mn1 O21 92.96(6) . . ?
O24 Mn1 O21 86.88(6) . . ?
O20 Mn1 O22 87.30(6) . . ?
O24 Mn1 O22 92.86(6) . . ?
O21 Mn1 O22 179.52(7) . . ?
O20 Mn1 O23 87.91(6) . . ?
O24 Mn1 O23 92.91(6) . . ?
O21 Mn1 O23 88.49(6) . . ?
O22 Mn1 O23 91.92(6) . . ?
O20 Mn1 O19 92.67(6) . . ?
O24 Mn1 O19 86.51(6) . . ?
O21 Mn1 O19 92.12(6) . . ?
O22 Mn1 O19 87.46(6) . . ?
O23 Mn1 O19 179.13(6) . . ?
O11 Mo2 O12 105.00(8) . . ?
O11 Mo2 O13 101.57(7) . . ?
O12 Mo2 O13 99.82(7) . . ?
O11 Mo2 O14 97.07(7) . . ?
O12 Mo2 O14 103.65(7) . . ?
O13 Mo2 O14 144.96(6) . . ?
O11 Mo2 O23 162.73(7) . . ?
O12 Mo2 O23 90.48(7) . . ?
O13 Mo2 O23 82.85(6) . . ?
O14 Mo2 O23 71.39(6) . . ?
O11 Mo2 O21 92.32(7) . . ?
O12 Mo2 O21 161.63(7) . . ?
O13 Mo2 O21 70.18(6) . . ?
O14 Mo2 O21 79.74(6) . . ?
O23 Mo2 O21 73.32(5) . . ?
O9 Mo1 O10 105.92(9) . . ?
O9 Mo1 O18 100.49(8) . . ?
O10 Mo1 O18 102.25(7) . . ?
O9 Mo1 O13 101.95(8) . . ?
O10 Mo1 O13 97.36(7) . . ?
O18 Mo1 O13 144.70(6) . . ?
O9 Mo1 O21 94.73(7) . . ?
O10 Mo1 O21 158.15(7) . . ?
O18 Mo1 O21 80.42(6) . . ?
O13 Mo1 O21 70.90(6) . . ?
O9 Mo1 O24 162.41(7) . . ?
O10 Mo1 O24 91.27(7) . . ?
O18 Mo1 O24 71.55(6) . . ?
O13 Mo1 O24 79.01(6) . . ?
O21 Mo1 O24 68.77(5) . . ?
O1 Mo3 O2 106.02(8) . . ?
O1 Mo3 O14 103.28(7) . . ?
O2 Mo3 O14 98.10(7) . . ?
O1 Mo3 O15 100.12(7) . . ?
O2 Mo3 O15 101.28(7) . . ?
O14 Mo3 O15 144.00(6) . . ?
O1 Mo3 O23 94.44(7) . . ?
O2 Mo3 O23 158.75(7) . . ?
O14 Mo3 O23 71.10(6) . . ?
O15 Mo3 O23 80.21(6) . . ?
O1 Mo3 O20 163.78(7) . . ?
O2 Mo3 O20 89.16(7) . . ?
O14 Mo3 O20 79.63(6) . . ?
O15 Mo3 O20 70.68(6) . . ?
O23 Mo3 O20 71.18(5) . . ?
O3 Mo4 O4 106.09(9) . . ?
O3 Mo4 O15 100.18(8) . . ?
O4 Mo4 O15 102.50(8) . . ?
O3 Mo4 O16 102.07(8) . . ?
O4 Mo4 O16 97.79(8) . . ?
O15 Mo4 O16 144.24(6) . . ?
O3 Mo4 O22 93.79(7) . . ?
O4 Mo4 O22 158.88(7) . . ?
O15 Mo4 O22 80.43(6) . . ?
O16 Mo4 O22 70.52(6) . . ?
O3 Mo4 O20 161.35(7) . . ?
O4 Mo4 O20 92.19(7) . . ?
O15 Mo4 O20 71.59(6) . . ?
O16 Mo4 O20 78.56(6) . . ?
O22 Mo4 O20 68.64(5) . . ?
O7 Mo6 O8 106.12(8) . . ?
O7 Mo6 O17 101.99(7) . . ?
O8 Mo6 O17 97.99(7) . . ?
O7 Mo6 O18 100.77(7) . . ?
O8 Mo6 O18 99.99(7) . . ?
O17 Mo6 O18 145.66(6) . . ?
O7 Mo6 O19 94.46(7) . . ?
O8 Mo6 O19 158.82(7) . . ?
O17 Mo6 O19 72.28(6) . . ?
O18 Mo6 O19 80.64(6) . . ?
O7 Mo6 O24 164.34(7) . . ?
O8 Mo6 O24 88.66(7) . . ?
O17 Mo6 O24 80.54(6) . . ?
O18 Mo6 O24 70.92(6) . . ?
O19 Mo6 O24 71.41(5) . . ?
O6 Mo5 O5 105.20(10) . . ?
O6 Mo5 O16 101.07(8) . . ?
O5 Mo5 O16 98.89(7) . . ?
O6 Mo5 O17 98.48(7) . . ?
O5 Mo5 O17 103.71(8) . . ?
O16 Mo5 O17 144.91(6) . . ?
O6 Mo5 O19 163.16(8) . . ?
O5 Mo5 O19 90.52(7) . . ?
O16 Mo5 O19 82.00(6) . . ?
O17 Mo5 O19 71.41(6) . . ?
O6 Mo5 O22 92.63(8) . . ?
O5 Mo5 O22 160.84(7) . . ?
O16 Mo5 O22 70.30(6) . . ?
O17 Mo5 O22 80.00(6) . . ?
O19 Mo5 O22 72.66(5) . . ?
C17 O21 Mn1 116.81(12) . . ?
C17 O21 Mo1 121.11(12) . . ?
Mn1 O21 Mo1 101.71(6) . . ?
C17 O21 Mo2 121.78(12) . . ?
Mn1 O21 Mo2 99.52(6) . . ?
Mo1 O21 Mo2 90.79(5) . . ?
C1 O23 Mn1 114.83(12) . . ?
C1 O23 Mo2 123.12(12) . . ?
Mn1 O23 Mo2 98.66(6) . . ?
C1 O23 Mo3 123.90(13) . . ?
Mn1 O23 Mo3 99.20(6) . . ?
Mo2 O23 Mo3 91.52(5) . . ?
C19 O20 Mn1 116.95(12) . . ?
C19 O20 Mo4 118.64(12) . . ?
Mn1 O20 Mo4 102.75(6) . . ?
C19 O20 Mo3 122.80(12) . . ?
Mn1 O20 Mo3 101.70(6) . . ?
Mo4 O20 Mo3 89.02(5) . . ?
Mo3 O14 Mo2 120.93(8) . . ?
C4 O22 Mn1 116.60(12) . . ?
C4 O22 Mo4 121.46(13) . . ?
Mn1 O22 Mo4 101.29(6) . . ?
C4 O22 Mo5 121.26(13) . . ?
Mn1 O22 Mo5 100.74(6) . . ?
Mo4 O22 Mo5 90.49(5) . . ?
Mo5 O16 Mo4 122.88(8) . . ?
C2 O24 Mn1 117.27(12) . . ?
C2 O24 Mo1 119.21(12) . . ?
Mn1 O24 Mo1 102.64(6) . . ?
C2 O24 Mo6 121.23(12) . . ?
Mn1 O24 Mo6 101.91(6) . . ?
Mo1 O24 Mo6 89.79(5) . . ?
C16 O19 Mn1 114.84(12) . . ?
C16 O19 Mo6 122.05(13) . . ?
Mn1 O19 Mo6 100.17(6) . . ?
C16 O19 Mo5 123.64(13) . . ?
Mn1 O19 Mo5 99.11(6) . . ?
Mo6 O19 Mo5 91.85(5) . . ?
Mo2 O13 Mo1 123.01(8) . . ?
Mo6 O17 Mo5 119.48(8) . . ?
Mo3 O15 Mo4 122.07(8) . . ?
C20 N2 C18 126.66(19) . . ?
C5 N1 C3 127.31(19) . . ?
Mo1 O18 Mo6 121.35(8) . . ?
C22 O28 C21 117.83(19) . . ?
C7 O26 C6 117.5(2) . . ?
C29 N4 C30 117.0(2) . . ?
N1 C3 C2 102.24(17) . . ?
N1 C3 C1 109.20(17) . . ?
C2 C3 C1 112.53(18) . . ?
N1 C3 C4 107.82(17) . . ?
C2 C3 C4 111.87(18) . . ?
C1 C3 C4 112.54(18) . . ?
O20 C19 C18 114.32(17) . . ?
N2 C18 C17 107.84(17) . . ?
N2 C18 C19 102.61(16) . . ?
C17 C18 C19 111.80(17) . . ?
N2 C18 C16 108.51(17) . . ?
C17 C18 C16 113.90(18) . . ?
C19 C18 C16 111.45(18) . . ?
O23 C1 C3 113.21(17) . . ?
O27 C20 N2 126.5(2) . . ?
O27 C20 C21 118.8(2) . . ?
N2 C20 C21 114.7(2) . . ?
O24 C2 C3 114.36(17) . . ?
O21 C17 C18 113.19(17) . . ?
C51 N6 C55 111.0(2) . . ?
C51 N6 C47 106.85(18) . . ?
C55 N6 C47 110.9(2) . . ?
C51 N6 C59 110.8(2) . . ?
C55 N6 C59 106.19(18) . . ?
C47 N6 C59 111.1(2) . . ?
C14 N3 C15 117.7(2) . . ?
O19 C16 C18 113.00(17) . . ?
C67 N7 C71 107.00(18) . . ?
C67 N7 C75 110.6(2) . . ?
C71 N7 C75 111.4(2) . . ?
C67 N7 C63 110.73(19) . . ?
C71 N7 C63 111.1(2) . . ?
C75 N7 C63 106.05(18) . . ?
O28 C21 C20 111.1(2) . . ?
O22 C4 C3 113.28(17) . . ?
N4 C30 C22 118.5(2) . . ?
N4 C30 C26 122.5(2) . . ?
C22 C30 C26 119.0(2) . . ?
O25 C5 N1 126.0(2) . . ?
O25 C5 C6 119.8(2) . . ?
N1 C5 C6 114.2(2) . . ?
C31 N5 C43 110.6(2) . . ?
C31 N5 C39 110.9(2) . . ?
C43 N5 C39 107.08(18) . . ?
C31 N5 C35 107.5(2) . . ?
C43 N5 C35 110.1(2) . . ?
C39 N5 C35 110.7(2) . . ?
C23 C22 O28 122.4(2) . . ?
C23 C22 C30 120.7(2) . . ?
O28 C22 C30 116.8(2) . . ?
N4 C29 C28 124.4(3) . . ?
O26 C6 C5 111.21(19) . . ?
C63 C64 C65 109.7(2) . . ?
C72 C71 N7 116.1(2) . . ?
C59 C60 C61 109.8(2) . . ?
N7 C67 C68 114.9(2) . . ?
C51 C52 C53 111.0(2) . . ?
C48 C47 N6 115.8(2) . . ?
C52 C53 C54 112.3(2) . . ?
C25 C26 C27 123.9(3) . . ?
C25 C26 C30 119.0(3) . . ?
C27 C26 C30 117.1(3) . . ?
C76 C75 N7 115.7(2) . . ?
C52 C51 N6 114.72(19) . . ?
C60 C59 N6 116.1(2) . . ?
C64 C63 N7 116.9(2) . . ?
C43 C44 C45 109.9(2) . . ?
C55 C56 C57 109.8(2) . . ?
C56 C55 N6 115.6(2) . . ?
C32 C31 N5 115.3(2) . . ?
C40 C39 N5 116.5(2) . . ?
C39 C40 C41 109.7(2) . . ?
N5 C43 C44 116.3(2) . . ?
N3 C15 C7 119.0(2) . . ?
N3 C15 C11 122.0(3) . . ?
C7 C15 C11 119.0(3) . . ?
O26 C7 C8 122.0(3) . . ?
O26 C7 C15 116.8(2) . . ?
C8 C7 C15 121.1(3) . . ?
N3 C14 C13 123.8(3) . . ?
C71 C72 C73 110.1(2) . . ?
C27 C28 C29 118.9(3) . . ?
C56 C57 C58 111.0(3) . . ?
C66 C65 C64 112.2(2) . . ?
C22 C23 C24 119.0(3) . . ?
C69 C68 C67 109.8(2) . . ?
C70 C69 C68 113.3(3) . . ?
C50 C49 C48 113.1(3) . . ?
C78 C77 C76 114.5(3) . . ?
C28 C27 C26 120.0(3) . . ?
C75 C76 C77 110.9(2) . . ?
C62 C61 C60 112.2(3) . . ?
C42 C41 C40 113.6(3) . . ?
C47 C48 C49 110.6(2) . . ?
C36 C35 N5 115.1(3) . . ?
C25 C24 C23 121.7(3) . . ?
C72 C73 C74 112.3(3) . . ?
C12 C11 C15 117.9(3) . . ?
C12 C11 C10 123.5(4) . . ?
C15 C11 C10 118.6(4) . . ?
C24 C25 C26 120.6(3) . . ?
C46 C45 C44 113.2(3) . . ?
C12 C13 C14 118.9(3) . . ?
C31 C32 C33 108.8(3) . . ?
C7 C8 C9 118.8(4) . . ?
C13 C12 C11 119.7(3) . . ?
C34 C33 C32 115.5(4) . . ?
C37 C36 C35 118.9(4) . . ?
C9 C10 C11 120.7(4) . . ?
C10 C9 C8 121.8(4) . . ?
C36 C37 C38 119.9(4) . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3

