# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_dopo2moo2
_database_code_depnum_ccdc_archive 'CCDC 2068394'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Dioxobis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)molybdenum(VI)
;
_chemical_name_common            MoO2(DOPO-Q)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 Mo N2 O8'
_chemical_formula_sum            'C56 H76 Mo N2 O8'
_chemical_formula_weight         1001.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   20.2266(16)
_cell_length_b                   27.4594(22)
_cell_length_c                   20.4708(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0796(19)
_cell_angle_gamma                90.00
_cell_volume                     10678.6(25)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.85

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4256
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
'Crystals were grown by vapor diffusion of acetonitrile into dichloromethane.'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            131390
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         20.933
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.588
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.588
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.588
_reflns_number_total             11361
_reflns_number_gt                7620
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004; Sheldrick, 2003)'
_computing_data_reduction        SAINT/XPREP
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 Attempts to refine C45 anisotropically without restraints led to non-
 positive definite thermal parameters. C45 was therefore constrained to
 be approximately isotropic using the ISOR command with an esd of 0.002.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11361
_refine_ls_number_parameters     1255
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.49673(2) 0.357259(16) 0.52920(2) 0.01885(15) Uani 1 1 d . . .
Mo2 Mo 0.04331(2) 0.247373(17) 0.58400(2) 0.02073(15) Uani 1 1 d . . .
O11 O 0.41047(17) 0.34274(11) 0.49742(17) 0.0219(9) Uani 1 1 d . . .
O12 O 0.50821(18) 0.39566(11) 0.46985(17) 0.0244(9) Uani 1 1 d . . .
O21 O -0.00338(17) 0.24046(11) 0.63789(17) 0.0234(9) Uani 1 1 d . . .
O22 O -0.01506(17) 0.23916(11) 0.50294(17) 0.0243(9) Uani 1 1 d . . .
O1 O 0.60683(18) 0.32757(11) 0.56187(17) 0.0202(9) Uani 1 1 d . . .
O2 O 0.44794(17) 0.42637(12) 0.56107(17) 0.0196(9) Uani 1 1 d . . .
O3 O 0.49828(18) 0.34889(13) 0.63890(17) 0.0252(9) Uani 1 1 d . . .
O4 O 0.50590(17) 0.30390(12) 0.44534(16) 0.0188(9) Uani 1 1 d . . .
O5 O 0.11118(18) 0.29864(11) 0.54841(17) 0.0175(9) Uani 1 1 d . . .
O6 O 0.04083(18) 0.16412(12) 0.59348(18) 0.0234(9) Uani 1 1 d . . .
O7 O 0.14655(18) 0.22125(11) 0.66539(18) 0.0209(9) Uani 1 1 d . . .
O8 O -0.01092(17) 0.32234(12) 0.56015(17) 0.0203(9) Uani 1 1 d . . .
O10 O 0.68251(17) 0.47345(12) 0.68586(16) 0.0174(9) Uani 1 1 d . . .
O20 O 0.53478(18) 0.18139(13) 0.6136(2) 0.0279(10) Uani 1 1 d . . .
O30 O 0.20219(17) 0.16001(12) 0.47369(17) 0.0197(9) Uani 1 1 d . . .
O40 O 0.16610(17) 0.37826(11) 0.76340(17) 0.0162(9) Uani 1 1 d . . .
N1 N 0.5807(2) 0.40949(15) 0.6054(2) 0.0169(11) Uani 1 1 d . . .
N2 N 0.5082(2) 0.27629(15) 0.5658(2) 0.0191(11) Uani 1 1 d . . .
N3 N 0.1165(2) 0.20671(15) 0.53435(19) 0.0122(10) Uani 1 1 d . . .
N4 N 0.1003(2) 0.30796(14) 0.6659(2) 0.0114(10) Uani 1 1 d . . .
C11 C 0.6487(3) 0.39747(18) 0.6265(3) 0.0139(13) Uani 1 1 d . . .
C12 C 0.6612(3) 0.35118(18) 0.6020(3) 0.0166(13) Uani 1 1 d . . .
C13 C 0.7319(3) 0.33485(18) 0.6233(3) 0.0199(14) Uani 1 1 d . . .
C14 C 0.7818(3) 0.36636(19) 0.6651(3) 0.0211(14) Uani 1 1 d . . .
H14 H 0.8291 0.3553 0.6796 0.025 Uiso 1 1 calc R . .
C15 C 0.7712(3) 0.41329(18) 0.6891(2) 0.0177(13) Uani 1 1 d . . .
C16 C 0.7022(3) 0.42851(18) 0.6675(3) 0.0142(13) Uani 1 1 d . . .
C17 C 0.7498(3) 0.28451(19) 0.6009(3) 0.0289(15) Uani 1 1 d . . .
C18 C 0.8332(3) 0.44345(19) 0.7369(3) 0.0258(15) Uani 1 1 d . . .
C21 C 0.5618(3) 0.45190(19) 0.6232(2) 0.0142(13) Uani 1 1 d . . .
C22 C 0.4865(3) 0.46037(18) 0.5966(3) 0.0155(13) Uani 1 1 d . . .
C23 C 0.4624(3) 0.50619(18) 0.6127(3) 0.0182(13) Uani 1 1 d . . .
C24 C 0.5142(3) 0.53789(17) 0.6501(2) 0.0170(13) Uani 1 1 d . . .
H24 H 0.4981 0.5686 0.6598 0.020 Uiso 1 1 calc R . .
C25 C 0.5894(3) 0.53102(18) 0.6766(2) 0.0132(13) Uani 1 1 d . . .
C26 C 0.6116(3) 0.48669(18) 0.6630(2) 0.0137(13) Uani 1 1 d . . .
C27 C 0.3841(3) 0.51943(17) 0.5869(3) 0.0168(13) Uani 1 1 d . . .
C28 C 0.6379(3) 0.57307(18) 0.7118(3) 0.0234(14) Uani 1 1 d . . .
C31 C 0.5118(3) 0.26575(19) 0.6305(3) 0.0188(14) Uani 1 1 d . . .
C32 C 0.5052(3) 0.3074(2) 0.6692(3) 0.0229(14) Uani 1 1 d . . .
C33 C 0.5084(3) 0.2986(2) 0.7385(3) 0.0309(16) Uani 1 1 d . . .
C34 C 0.5213(3) 0.2506(3) 0.7611(3) 0.0379(17) Uani 1 1 d . . .
H34 H 0.5239 0.2448 0.8077 0.045 Uiso 1 1 calc R . .
C35 C 0.5311(3) 0.2093(2) 0.7243(3) 0.0332(16) Uani 1 1 d . . .
C36 C 0.5262(3) 0.2178(2) 0.6566(3) 0.0250(15) Uani 1 1 d . . .
C37 C 0.4958(3) 0.3403(2) 0.7818(3) 0.0413(18) Uani 1 1 d . . .
C38 C 0.5501(3) 0.1598(2) 0.7613(3) 0.051(2) Uani 1 1 d . . .
C41 C 0.5182(2) 0.24166(18) 0.5248(3) 0.0149(13) Uani 1 1 d . . .
C42 C 0.5166(2) 0.25844(19) 0.4573(3) 0.0148(13) Uani 1 1 d . . .
C43 C 0.5281(2) 0.22348(18) 0.4118(3) 0.0148(13) Uani 1 1 d . . .
C44 C 0.5401(3) 0.17624(19) 0.4373(3) 0.0229(14) Uani 1 1 d . . .
H44 H 0.5473 0.1527 0.4064 0.027 Uiso 1 1 calc R . .
C45 C 0.5432(3) 0.15832(18) 0.5029(3) 0.0163(13) Uani 1 1 d U . .
C46 C 0.5328(3) 0.19200(19) 0.5470(3) 0.0219(14) Uani 1 1 d . . .
C47 C 0.5267(3) 0.23727(17) 0.3393(3) 0.0189(14) Uani 1 1 d . . .
C48 C 0.5538(3) 0.10363(18) 0.5201(3) 0.0294(15) Uani 1 1 d . . .
C51 C 0.1562(3) 0.23262(17) 0.5075(2) 0.0117(13) Uani 1 1 d . . .
C52 C 0.1530(3) 0.28397(18) 0.5180(3) 0.0130(13) Uani 1 1 d . . .
C53 C 0.1986(3) 0.31395(18) 0.4959(3) 0.0161(13) Uani 1 1 d . . .
C54 C 0.2366(3) 0.29033(18) 0.4612(3) 0.0202(14) Uani 1 1 d . . .
H54 H 0.2661 0.3105 0.4452 0.024 Uiso 1 1 calc R . .
C55 C 0.2378(3) 0.23944(17) 0.4460(3) 0.0182(14) Uani 1 1 d . . .
C56 C 0.1998(3) 0.21086(18) 0.4746(3) 0.0176(14) Uani 1 1 d . . .
C57 C 0.2086(3) 0.36754(17) 0.5175(3) 0.0185(14) Uani 1 1 d . . .
C58 C 0.2802(3) 0.22073(18) 0.4015(3) 0.0240(15) Uani 1 1 d . . .
C61 C 0.1194(3) 0.15888(18) 0.5344(2) 0.0119(13) Uani 1 1 d . . .
C62 C 0.0771(3) 0.1360(2) 0.5695(3) 0.0177(14) Uani 1 1 d . . .
C63 C 0.0817(3) 0.08415(18) 0.5774(3) 0.0167(13) Uani 1 1 d . . .
C64 C 0.1282(3) 0.06241(18) 0.5505(3) 0.0184(14) Uani 1 1 d . . .
H64 H 0.1317 0.0280 0.5555 0.022 Uiso 1 1 calc R . .
C65 C 0.1721(3) 0.08358(18) 0.5164(2) 0.0146(13) Uani 1 1 d . . .
C66 C 0.1645(3) 0.13280(18) 0.5072(3) 0.0146(13) Uani 1 1 d . . .
C67 C 0.0396(3) 0.05741(17) 0.6154(3) 0.0195(14) Uani 1 1 d . . .
C68 C 0.2258(3) 0.05316(18) 0.4971(3) 0.0269(15) Uani 1 1 d . . .
C71 C 0.1597(3) 0.29731(18) 0.7174(3) 0.0147(13) Uani 1 1 d . . .
C72 C 0.1838(3) 0.24833(19) 0.7153(3) 0.0171(13) Uani 1 1 d . . .
C73 C 0.2463(3) 0.23509(17) 0.7695(3) 0.0181(14) Uani 1 1 d . . .
C74 C 0.2740(3) 0.26876(18) 0.8209(3) 0.0186(14) Uani 1 1 d . . .
H74 H 0.3146 0.2588 0.8582 0.022 Uiso 1 1 calc R . .
C75 C 0.2499(3) 0.31683(18) 0.8255(3) 0.0162(13) Uani 1 1 d . . .
C76 C 0.1933(3) 0.33126(18) 0.7705(3) 0.0136(13) Uani 1 1 d . . .
C77 C 0.2795(3) 0.18494(19) 0.7692(3) 0.0298(16) Uani 1 1 d . . .
C78 C 0.2839(3) 0.34843(17) 0.8913(3) 0.0199(14) Uani 1 1 d . . .
C81 C 0.0743(3) 0.35267(19) 0.6591(3) 0.0143(13) Uani 1 1 d . . .
C82 C 0.0129(3) 0.3592(2) 0.5990(3) 0.0177(13) Uani 1 1 d . . .
C83 C -0.0150(3) 0.40769(18) 0.5860(3) 0.0162(13) Uani 1 1 d . . .
C84 C 0.0210(3) 0.44209(18) 0.6328(3) 0.0211(14) Uani 1 1 d . . .
H84 H 0.0028 0.4742 0.6240 0.025 Uiso 1 1 calc R . .
C85 C 0.0826(3) 0.43641(18) 0.6935(3) 0.0198(14) Uani 1 1 d . . .
C86 C 0.1074(3) 0.39002(18) 0.7057(3) 0.0142(13) Uani 1 1 d . . .
C87 C -0.0781(3) 0.41892(18) 0.5211(3) 0.0245(15) Uani 1 1 d . . .
C88 C 0.1169(3) 0.48038(18) 0.7386(3) 0.0272(15) Uani 1 1 d . . .
C171 C 0.7230(3) 0.2820(2) 0.5205(3) 0.0375(17) Uani 1 1 d . . .
H17A H 0.6720 0.2874 0.5025 0.056 Uiso 1 1 calc R . .
H17B H 0.7335 0.2498 0.5058 0.056 Uiso 1 1 calc R . .
H17C H 0.7464 0.3071 0.5023 0.056 Uiso 1 1 calc R . .
C172 C 0.8286(3) 0.2749(2) 0.6261(3) 0.0416(18) Uani 1 1 d . . .
H17D H 0.8520 0.3005 0.6087 0.062 Uiso 1 1 calc R . .
H17E H 0.8376 0.2432 0.6087 0.062 Uiso 1 1 calc R . .
H17F H 0.8471 0.2748 0.6770 0.062 Uiso 1 1 calc R . .
C173 C 0.7132(3) 0.2452(2) 0.6293(3) 0.0451(18) Uani 1 1 d . . .
H17G H 0.7330 0.2451 0.6802 0.068 Uiso 1 1 calc R . .
H17H H 0.7205 0.2133 0.6114 0.068 Uiso 1 1 calc R . .
H17I H 0.6626 0.2522 0.6144 0.068 Uiso 1 1 calc R . .
C181 C 0.8365(3) 0.4926(2) 0.7044(3) 0.0407(17) Uani 1 1 d . . .
H18A H 0.8399 0.4878 0.6582 0.061 Uiso 1 1 calc R . .
H18B H 0.8779 0.5105 0.7339 0.061 Uiso 1 1 calc R . .
H18C H 0.7938 0.5112 0.7001 0.061 Uiso 1 1 calc R . .
C182 C 0.9040(3) 0.4179(2) 0.7493(3) 0.0429(18) Uani 1 1 d . . .
H18D H 0.9042 0.3864 0.7718 0.064 Uiso 1 1 calc R . .
H18E H 0.9422 0.4382 0.7793 0.064 Uiso 1 1 calc R . .
H18F H 0.9109 0.4128 0.7046 0.064 Uiso 1 1 calc R . .
C183 C 0.8243(3) 0.4491(2) 0.8078(3) 0.0360(17) Uani 1 1 d . . .
H18G H 0.7788 0.4646 0.8016 0.054 Uiso 1 1 calc R . .
H18H H 0.8623 0.4695 0.8379 0.054 Uiso 1 1 calc R . .
H18I H 0.8259 0.4170 0.8291 0.054 Uiso 1 1 calc R . .
C271 C 0.3533(3) 0.51442(18) 0.5075(2) 0.0212(14) Uani 1 1 d . . .
H27A H 0.3777 0.5368 0.4861 0.032 Uiso 1 1 calc R . .
H27B H 0.3030 0.5224 0.4914 0.032 Uiso 1 1 calc R . .
H27C H 0.3595 0.4809 0.4942 0.032 Uiso 1 1 calc R . .
C272 C 0.3714(3) 0.57179(17) 0.6048(3) 0.0254(15) Uani 1 1 d . . .
H27D H 0.3878 0.5757 0.6555 0.038 Uiso 1 1 calc R . .
H27E H 0.3210 0.5792 0.5854 0.038 Uiso 1 1 calc R . .
H27F H 0.3974 0.5941 0.5851 0.038 Uiso 1 1 calc R . .
C273 C 0.3466(3) 0.48536(18) 0.6218(3) 0.0254(14) Uani 1 1 d . . .
H27G H 0.3540 0.4515 0.6107 0.038 Uiso 1 1 calc R . .
H27H H 0.2961 0.4926 0.6047 0.038 Uiso 1 1 calc R . .
H27I H 0.3656 0.4901 0.6723 0.038 Uiso 1 1 calc R . .
C281 C 0.6774(3) 0.5895(2) 0.6635(3) 0.0447(18) Uani 1 1 d . . .
H28A H 0.7032 0.5619 0.6538 0.067 Uiso 1 1 calc R . .
H28B H 0.7106 0.6155 0.6862 0.067 Uiso 1 1 calc R . .
H28C H 0.6436 0.6018 0.6198 0.067 Uiso 1 1 calc R . .
C282 C 0.5974(3) 0.61734(19) 0.7234(3) 0.0453(19) Uani 1 1 d . . .
H28D H 0.5637 0.6281 0.6787 0.068 Uiso 1 1 calc R . .
H28E H 0.6305 0.6438 0.7442 0.068 Uiso 1 1 calc R . .
H28F H 0.5719 0.6085 0.7547 0.068 Uiso 1 1 calc R . .
C283 C 0.6899(3) 0.55814(19) 0.7827(3) 0.0402(18) Uani 1 1 d . . .
H28G H 0.6638 0.5470 0.8125 0.060 Uiso 1 1 calc R . .
H28H H 0.7192 0.5861 0.8045 0.060 Uiso 1 1 calc R . .
H28I H 0.7198 0.5317 0.7768 0.060 Uiso 1 1 calc R . .
C371 C 0.4227(3) 0.3615(2) 0.7466(3) 0.0497(19) Uani 1 1 d . . .
H37A H 0.4180 0.3722 0.6996 0.075 Uiso 1 1 calc R . .
H37B H 0.4159 0.3893 0.7736 0.075 Uiso 1 1 calc R . .
H37C H 0.3873 0.3365 0.7440 0.075 Uiso 1 1 calc R . .
C372 C 0.5014(4) 0.3236(3) 0.8558(3) 0.071(2) Uani 1 1 d . . .
H37D H 0.4646 0.2995 0.8525 0.106 Uiso 1 1 calc R . .
H37E H 0.4953 0.3517 0.8827 0.106 Uiso 1 1 calc R . .
H37F H 0.5477 0.3089 0.8791 0.106 Uiso 1 1 calc R . .
C373 C 0.5507(3) 0.3804(2) 0.7895(3) 0.056(2) Uani 1 1 d . . .
H37G H 0.5980 0.3671 0.8126 0.084 Uiso 1 1 calc R . .
H37H H 0.5423 0.4072 0.8174 0.084 Uiso 1 1 calc R . .
H37I H 0.5469 0.3927 0.7434 0.084 Uiso 1 1 calc R . .
C381 C 0.5054(4) 0.1190(2) 0.7162(4) 0.076(3) Uani 1 1 d . . .
H38A H 0.4555 0.1259 0.7067 0.114 Uiso 1 1 calc R . .
H38B H 0.5178 0.0879 0.7408 0.114 Uiso 1 1 calc R . .
H38C H 0.5145 0.1173 0.6722 0.114 Uiso 1 1 calc R . .
C382 C 0.5382(4) 0.1590(3) 0.8309(4) 0.087(3) Uani 1 1 d . . .
H38D H 0.5675 0.1839 0.8616 0.130 Uiso 1 1 calc R . .
H38E H 0.5509 0.1268 0.8525 0.130 Uiso 1 1 calc R . .
H38F H 0.4885 0.1656 0.8235 0.130 Uiso 1 1 calc R . .
C383 C 0.6281(3) 0.1501(2) 0.7741(4) 0.068(2) Uani 1 1 d . . .
H38G H 0.6367 0.1518 0.7298 0.101 Uiso 1 1 calc R . .
H38H H 0.6407 0.1176 0.7943 0.101 Uiso 1 1 calc R . .
H38I H 0.6569 0.1745 0.8062 0.101 Uiso 1 1 calc R . .
C471 C 0.4548(3) 0.2596(2) 0.2993(3) 0.0330(16) Uani 1 1 d . . .
H47A H 0.4181 0.2349 0.2927 0.050 Uiso 1 1 calc R . .
H47B H 0.4545 0.2710 0.2538 0.050 Uiso 1 1 calc R . .
H47C H 0.4459 0.2871 0.3256 0.050 Uiso 1 1 calc R . .
C472 C 0.5357(3) 0.19317(19) 0.2980(3) 0.0340(16) Uani 1 1 d . . .
H47D H 0.5819 0.1784 0.3214 0.051 Uiso 1 1 calc R . .
H47E H 0.5323 0.2034 0.2511 0.051 Uiso 1 1 calc R . .
H47F H 0.4987 0.1693 0.2948 0.051 Uiso 1 1 calc R . .
C473 C 0.5852(3) 0.27389(19) 0.3434(3) 0.0313(16) Uani 1 1 d . . .
H47G H 0.5809 0.3022 0.3709 0.047 Uiso 1 1 calc R . .
H47H H 0.5809 0.2844 0.2964 0.047 Uiso 1 1 calc R . .
H47I H 0.6312 0.2584 0.3656 0.047 Uiso 1 1 calc R . .
C481 C 0.4867(3) 0.08309(19) 0.5287(3) 0.0486(19) Uani 1 1 d . . .
H48A H 0.4761 0.1013 0.5651 0.073 Uiso 1 1 calc R . .
H48B H 0.4939 0.0487 0.5419 0.073 Uiso 1 1 calc R . .
H48C H 0.4473 0.0862 0.4847 0.073 Uiso 1 1 calc R . .
C482 C 0.5667(3) 0.07448(18) 0.4624(3) 0.0465(19) Uani 1 1 d . . .
H48D H 0.5267 0.0785 0.4191 0.070 Uiso 1 1 calc R . .
H48E H 0.5720 0.0399 0.4753 0.070 Uiso 1 1 calc R . .
H48F H 0.6098 0.0862 0.4558 0.070 Uiso 1 1 calc R . .
C483 C 0.6179(3) 0.0965(2) 0.5867(3) 0.051(2) Uani 1 1 d . . .
H48G H 0.6600 0.1098 0.5798 0.077 Uiso 1 1 calc R . .
H48H H 0.6248 0.0616 0.5973 0.077 Uiso 1 1 calc R . .
H48I H 0.6098 0.1133 0.6255 0.077 Uiso 1 1 calc R . .
C571 C 0.1383(3) 0.39500(18) 0.4984(3) 0.0334(16) Uani 1 1 d . . .
H57A H 0.1159 0.3960 0.4477 0.050 Uiso 1 1 calc R . .
H57B H 0.1469 0.4283 0.5167 0.050 Uiso 1 1 calc R . .
H57C H 0.1072 0.3782 0.5187 0.050 Uiso 1 1 calc R . .
C572 C 0.2532(3) 0.39468(18) 0.4827(3) 0.0310(16) Uani 1 1 d . . .
H57D H 0.3006 0.3806 0.4977 0.047 Uiso 1 1 calc R . .
H57E H 0.2561 0.4291 0.4958 0.047 Uiso 1 1 calc R . .
H57F H 0.2316 0.3917 0.4320 0.047 Uiso 1 1 calc R . .
C573 C 0.2452(3) 0.36881(19) 0.5970(3) 0.0342(16) Uani 1 1 d . . .
H57G H 0.2160 0.3519 0.6194 0.051 Uiso 1 1 calc R . .
H57H H 0.2520 0.4027 0.6129 0.051 Uiso 1 1 calc R . .
H57I H 0.2911 0.3526 0.6095 0.051 Uiso 1 1 calc R . .
C581 C 0.2320(3) 0.1909(2) 0.3407(3) 0.0415(18) Uani 1 1 d . . .
H58A H 0.2136 0.1629 0.3587 0.062 Uiso 1 1 calc R . .
H58B H 0.2588 0.1794 0.3119 0.062 Uiso 1 1 calc R . .
H58C H 0.1928 0.2112 0.3126 0.062 Uiso 1 1 calc R . .
C582 C 0.3093(3) 0.26291(18) 0.3707(3) 0.0386(17) Uani 1 1 d . . .
H58D H 0.2704 0.2834 0.3424 0.058 Uiso 1 1 calc R . .
H58E H 0.3349 0.2500 0.3416 0.058 Uiso 1 1 calc R . .
H58F H 0.3414 0.2824 0.4085 0.058 Uiso 1 1 calc R . .
C583 C 0.3421(3) 0.1902(2) 0.4463(3) 0.0485(19) Uani 1 1 d . . .
H58G H 0.3705 0.2094 0.4865 0.073 Uiso 1 1 calc R . .
H58H H 0.3712 0.1806 0.4187 0.073 Uiso 1 1 calc R . .
H58I H 0.3244 0.1610 0.4623 0.073 Uiso 1 1 calc R . .
C671 C -0.0382(3) 0.06766(19) 0.5800(3) 0.0287(15) Uani 1 1 d . . .
H67A H -0.0468 0.1027 0.5815 0.043 Uiso 1 1 calc R . .
H67B H -0.0652 0.0500 0.6040 0.043 Uiso 1 1 calc R . .
H67C H -0.0529 0.0569 0.5314 0.043 Uiso 1 1 calc R . .
C672 C 0.0502(3) 0.00208(17) 0.6144(3) 0.0322(16) Uani 1 1 d . . .
H67D H 0.0358 -0.0093 0.5662 0.048 Uiso 1 1 calc R . .
H67E H 0.0216 -0.0141 0.6382 0.048 Uiso 1 1 calc R . .
H67F H 0.1000 -0.0057 0.6383 0.048 Uiso 1 1 calc R . .
C673 C 0.0628(3) 0.07398(19) 0.6912(3) 0.0303(15) Uani 1 1 d . . .
H67G H 0.1129 0.0667 0.7142 0.045 Uiso 1 1 calc R . .
H67H H 0.0352 0.0567 0.7151 0.045 Uiso 1 1 calc R . .
H67I H 0.0551 0.1091 0.6930 0.045 Uiso 1 1 calc R . .
C681 C 0.2116(4) 0.0562(2) 0.4191(3) 0.055(2) Uani 1 1 d . . .
H68A H 0.1639 0.0444 0.3937 0.082 Uiso 1 1 calc R . .
H68B H 0.2459 0.0361 0.4072 0.082 Uiso 1 1 calc R . .
H68C H 0.2159 0.0901 0.4061 0.082 Uiso 1 1 calc R . .
C682 C 0.2234(3) -0.00089(17) 0.5155(3) 0.0313(16) Uani 1 1 d . . .
H68D H 0.2336 -0.0042 0.5657 0.047 Uiso 1 1 calc R . .
H68E H 0.2585 -0.0190 0.5022 0.047 Uiso 1 1 calc R . .
H68F H 0.1764 -0.0140 0.4905 0.047 Uiso 1 1 calc R . .
C683 C 0.2996(3) 0.0721(2) 0.5390(4) 0.060(2) Uani 1 1 d . . .
H68G H 0.3025 0.1070 0.5298 0.090 Uiso 1 1 calc R . .
H68H H 0.3348 0.0544 0.5253 0.090 Uiso 1 1 calc R . .
H68I H 0.3087 0.0672 0.5888 0.090 Uiso 1 1 calc R . .
C771 C 0.2288(3) 0.1456(2) 0.7763(4) 0.066(2) Uani 1 1 d . . .
H77A H 0.2206 0.1499 0.8205 0.098 Uiso 1 1 calc R . .
H77B H 0.2493 0.1134 0.7754 0.098 Uiso 1 1 calc R . .
H77C H 0.1840 0.1483 0.7377 0.098 Uiso 1 1 calc R . .
C772 C 0.3491(3) 0.1800(2) 0.8288(3) 0.060(2) Uani 1 1 d . . .
H77D H 0.3807 0.2064 0.8263 0.090 Uiso 1 1 calc R . .
H77E H 0.3706 0.1486 0.8254 0.090 Uiso 1 1 calc R . .
H77F H 0.3408 0.1818 0.8732 0.090 Uiso 1 1 calc R . .
C773 C 0.2947(3) 0.1786(2) 0.7020(4) 0.066(2) Uani 1 1 d . . .
H77G H 0.2506 0.1806 0.6624 0.099 Uiso 1 1 calc R . .
H77H H 0.3165 0.1467 0.7020 0.099 Uiso 1 1 calc R . .
H77I H 0.3268 0.2043 0.6983 0.099 Uiso 1 1 calc R . .
C781 C 0.2289(3) 0.35994(19) 0.9249(3) 0.0261(14) Uani 1 1 d . . .
H78A H 0.1896 0.3777 0.8916 0.039 Uiso 1 1 calc R . .
H78B H 0.2503 0.3800 0.9664 0.039 Uiso 1 1 calc R . .
H78C H 0.2115 0.3295 0.9381 0.039 Uiso 1 1 calc R . .
C782 C 0.3452(3) 0.32241(19) 0.9456(3) 0.0339(16) Uani 1 1 d . . .
H78D H 0.3284 0.2920 0.9595 0.051 Uiso 1 1 calc R . .
H78E H 0.3648 0.3434 0.9864 0.051 Uiso 1 1 calc R . .
H78F H 0.3818 0.3151 0.9257 0.051 Uiso 1 1 calc R . .
C783 C 0.3134(3) 0.39588(18) 0.8728(3) 0.0283(15) Uani 1 1 d . . .
H78G H 0.3481 0.3882 0.8507 0.042 Uiso 1 1 calc R . .
H78H H 0.3360 0.4148 0.9153 0.042 Uiso 1 1 calc R . .
H78I H 0.2749 0.4149 0.8407 0.042 Uiso 1 1 calc R . .
C871 C -0.1413(3) 0.38789(19) 0.5192(3) 0.0348(16) Uani 1 1 d . . .
H87A H -0.1285 0.3534 0.5215 0.052 Uiso 1 1 calc R . .
H87B H -0.1804 0.3942 0.4759 0.052 Uiso 1 1 calc R . .
H87C H -0.1556 0.3962 0.5590 0.052 Uiso 1 1 calc R . .
C872 C -0.1000(3) 0.47267(19) 0.5175(3) 0.0414(17) Uani 1 1 d . . .
H87D H -0.1137 0.4806 0.5578 0.062 Uiso 1 1 calc R . .
H87E H -0.1400 0.4784 0.4746 0.062 Uiso 1 1 calc R . .
H87F H -0.0604 0.4933 0.5178 0.062 Uiso 1 1 calc R . .
C873 C -0.0583(3) 0.4082(2) 0.4572(3) 0.0353(16) Uani 1 1 d . . .
H87G H -0.0170 0.4276 0.4590 0.053 Uiso 1 1 calc R . .
H87H H -0.0978 0.4165 0.4151 0.053 Uiso 1 1 calc R . .
H87I H -0.0473 0.3735 0.4563 0.053 Uiso 1 1 calc R . .
C881 C 0.1215(3) 0.4712(2) 0.8135(3) 0.0403(17) Uani 1 1 d . . .
H88A H 0.0746 0.4636 0.8146 0.060 Uiso 1 1 calc R . .
H88B H 0.1397 0.5004 0.8415 0.060 Uiso 1 1 calc R . .
H88C H 0.1532 0.4438 0.8326 0.060 Uiso 1 1 calc R . .
C882 C 0.0739(3) 0.52721(18) 0.7144(3) 0.0471(19) Uani 1 1 d . . .
H88D H 0.0702 0.5344 0.6664 0.071 Uiso 1 1 calc R . .
H88E H 0.0974 0.5543 0.7447 0.071 Uiso 1 1 calc R . .
H88F H 0.0267 0.5228 0.7167 0.071 Uiso 1 1 calc R . .
C883 C 0.1898(3) 0.4888(2) 0.7342(3) 0.0443(18) Uani 1 1 d . . .
H88G H 0.2180 0.4591 0.7480 0.066 Uiso 1 1 calc R . .
H88H H 0.2131 0.5155 0.7655 0.066 Uiso 1 1 calc R . .
H88I H 0.1852 0.4974 0.6864 0.066 Uiso 1 1 calc R . .


_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 O12 1.684(3) . ?
Mo1 O11 1.687(3) . ?
Mo1 O3 2.247(3) . ?
Mo1 O1 2.247(3) . ?
Mo1 O4 2.312(3) . ?
Mo1 N2 2.332(4) . ?
Mo1 O2 2.333(3) . ?
Mo1 N1 2.357(4) . ?
Mo2 O22 1.689(3) . ?
Mo2 O21 1.691(3) . ?
Mo2 O5 2.255(3) . ?
Mo2 O7 2.294(3) . ?
Mo2 O6 2.296(3) . ?
Mo2 O8 2.305(3) . ?
Mo2 N3 2.346(4) . ?
Mo2 N4 2.362(4) . ?
O1 C12 1.298(6) . ?
O2 C22 1.273(5) . ?
O3 C32 1.282(6) . ?
O4 C42 1.276(5) . ?
O5 C52 1.275(5) . ?
O6 C62 1.273(6) . ?
O7 C72 1.279(6) . ?
O8 C82 1.275(6) . ?
O10 C16 1.388(5) . ?
O10 C26 1.395(5) . ?
O20 C46 1.379(6) . ?
O20 C36 1.382(6) . ?
O30 C56 1.397(5) . ?
O30 C66 1.404(6) . ?
O40 C76 1.390(5) . ?
O40 C86 1.396(5) . ?
N1 C21 1.316(6) . ?
N1 C11 1.333(6) . ?
N2 C41 1.329(6) . ?
N2 C31 1.333(6) . ?
N3 C61 1.315(5) . ?
N3 C51 1.325(6) . ?
N4 C81 1.324(6) . ?
N4 C71 1.331(6) . ?
C11 C16 1.408(7) . ?
C11 C12 1.421(7) . ?
C12 C13 1.416(7) . ?
C13 C14 1.381(7) . ?
C13 C17 1.539(7) . ?
C14 C15 1.421(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(7) . ?
C15 C18 1.540(7) . ?
C17 C172 1.521(7) . ?
C17 C173 1.532(7) . ?
C17 C171 1.547(7) . ?
C18 C181 1.515(7) . ?
C18 C183 1.530(7) . ?
C18 C182 1.537(7) . ?
C21 C26 1.424(7) . ?
C21 C22 1.449(7) . ?
C22 C23 1.428(7) . ?
C23 C24 1.374(7) . ?
C23 C27 1.533(7) . ?
C24 C25 1.441(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(6) . ?
C25 C28 1.526(7) . ?
C27 C272 1.527(6) . ?
C27 C273 1.527(7) . ?
C27 C271 1.535(6) . ?
C28 C283 1.528(7) . ?
C28 C282 1.530(7) . ?
C28 C281 1.537(7) . ?
C31 C36 1.412(7) . ?
C31 C32 1.423(7) . ?
C32 C33 1.419(7) . ?
C33 C34 1.392(8) . ?
C33 C37 1.522(8) . ?
C34 C35 1.412(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 C38 1.540(8) . ?
C37 C371 1.519(7) . ?
C37 C373 1.534(8) . ?
C37 C372 1.549(8) . ?
C38 C382 1.525(9) . ?
C38 C381 1.533(9) . ?
C38 C383 1.533(8) . ?
C41 C46 1.436(7) . ?
C41 C42 1.446(7) . ?
C42 C43 1.410(7) . ?
C43 C44 1.388(7) . ?
C43 C47 1.523(7) . ?
C44 C45 1.412(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.358(7) . ?
C45 C48 1.540(7) . ?
C47 C472 1.524(6) . ?
C47 C471 1.530(7) . ?
C47 C473 1.533(7) . ?
C48 C482 1.522(7) . ?
C48 C481 1.535(7) . ?
C48 C483 1.539(8) . ?
C51 C56 1.413(7) . ?
C51 C52 1.431(6) . ?
C52 C53 1.420(7) . ?
C53 C54 1.377(7) . ?
C53 C57 1.530(7) . ?
C54 C55 1.434(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.363(7) . ?
C55 C58 1.538(7) . ?
C57 C572 1.523(7) . ?
C57 C571 1.536(7) . ?
C57 C573 1.541(7) . ?
C58 C583 1.524(7) . ?
C58 C581 1.529(7) . ?
C58 C582 1.530(7) . ?
C61 C66 1.415(7) . ?
C61 C62 1.438(7) . ?
C62 C63 1.433(7) . ?
C63 C64 1.377(7) . ?
C63 C67 1.526(7) . ?
C64 C65 1.429(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.366(6) . ?
C65 C68 1.525(7) . ?
C67 C671 1.516(7) . ?
C67 C673 1.527(7) . ?
C67 C672 1.536(7) . ?
C68 C681 1.525(8) . ?
C68 C683 1.536(7) . ?
C68 C682 1.536(7) . ?
C71 C76 1.416(7) . ?
C71 C72 1.436(7) . ?
C72 C73 1.414(7) . ?
C73 C74 1.366(6) . ?
C73 C77 1.532(7) . ?
C74 C75 1.422(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.361(6) . ?
C75 C78 1.551(7) . ?
C77 C773 1.520(8) . ?
C77 C772 1.520(7) . ?
C77 C771 1.530(8) . ?
C78 C781 1.528(7) . ?
C78 C782 1.528(7) . ?
C78 C783 1.533(7) . ?
C81 C86 1.404(7) . ?
C81 C82 1.429(7) . ?
C82 C83 1.434(7) . ?
C83 C84 1.364(7) . ?
C83 C87 1.525(7) . ?
C84 C85 1.434(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.360(6) . ?
C85 C88 1.534(7) . ?
C87 C873 1.523(7) . ?
C87 C871 1.526(7) . ?
C87 C872 1.536(7) . ?
C88 C881 1.524(7) . ?
C88 C883 1.527(7) . ?
C88 C882 1.536(7) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C773 H77G 0.9800 . ?
C773 H77H 0.9800 . ?
C773 H77I 0.9800 . ?
C781 H78A 0.9800 . ?
C781 H78B 0.9800 . ?
C781 H78C 0.9800 . ?
C782 H78D 0.9800 . ?
C782 H78E 0.9800 . ?
C782 H78F 0.9800 . ?
C783 H78G 0.9800 . ?
C783 H78H 0.9800 . ?
C783 H78I 0.9800 . ?
C871 H87A 0.9800 . ?
C871 H87B 0.9800 . ?
C871 H87C 0.9800 . ?
C872 H87D 0.9800 . ?
C872 H87E 0.9800 . ?
C872 H87F 0.9800 . ?
C873 H87G 0.9800 . ?
C873 H87H 0.9800 . ?
C873 H87I 0.9800 . ?
C881 H88A 0.9800 . ?
C881 H88B 0.9800 . ?
C881 H88C 0.9800 . ?
C882 H88D 0.9800 . ?
C882 H88E 0.9800 . ?
C882 H88F 0.9800 . ?
C883 H88G 0.9800 . ?
C883 H88H 0.9800 . ?
C883 H88I 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
O12 Mo1 O11 104.50(16) . . ?
O12 Mo1 O3 145.80(14) . . ?
O11 Mo1 O3 91.08(14) . . ?
O12 Mo1 O1 94.24(14) . . ?
O11 Mo1 O1 144.78(13) . . ?
O3 Mo1 O1 89.60(12) . . ?
O12 Mo1 O4 78.18(14) . . ?
O11 Mo1 O4 84.26(13) . . ?
O3 Mo1 O4 134.43(12) . . ?
O1 Mo1 O4 70.55(12) . . ?
O12 Mo1 N2 143.67(16) . . ?
O11 Mo1 N2 82.75(14) . . ?
O3 Mo1 N2 67.40(15) . . ?
O1 Mo1 N2 65.14(13) . . ?
O4 Mo1 N2 67.04(14) . . ?
O12 Mo1 O2 82.46(13) . . ?
O11 Mo1 O2 79.59(13) . . ?
O3 Mo1 O2 70.47(12) . . ?
O1 Mo1 O2 133.09(12) . . ?
O4 Mo1 O2 150.75(11) . . ?
N2 Mo1 O2 133.67(14) . . ?
O12 Mo1 N1 81.35(15) . . ?
O11 Mo1 N1 144.48(16) . . ?
O3 Mo1 N1 68.99(13) . . ?
O1 Mo1 N1 66.94(14) . . ?
O4 Mo1 N1 130.80(14) . . ?
N2 Mo1 N1 113.47(15) . . ?
O2 Mo1 N1 66.30(14) . . ?
O22 Mo2 O21 105.50(16) . . ?
O22 Mo2 O5 93.66(14) . . ?
O21 Mo2 O5 144.99(14) . . ?
O22 Mo2 O7 145.77(14) . . ?
O21 Mo2 O7 93.67(14) . . ?
O5 Mo2 O7 85.79(12) . . ?
O22 Mo2 O6 85.52(14) . . ?
O21 Mo2 O6 78.45(14) . . ?
O5 Mo2 O6 133.03(13) . . ?
O7 Mo2 O6 70.62(12) . . ?
O22 Mo2 O8 77.87(14) . . ?
O21 Mo2 O8 84.64(14) . . ?
O5 Mo2 O8 70.87(12) . . ?
O7 Mo2 O8 132.96(12) . . ?
O6 Mo2 O8 152.19(12) . . ?
O22 Mo2 N3 80.98(14) . . ?
O21 Mo2 N3 143.70(15) . . ?
O5 Mo2 N3 67.20(13) . . ?
O7 Mo2 N3 67.25(12) . . ?
O6 Mo2 N3 66.31(14) . . ?
O8 Mo2 N3 131.19(13) . . ?
O22 Mo2 N4 142.88(15) . . ?
O21 Mo2 N4 82.08(14) . . ?
O5 Mo2 N4 65.56(12) . . ?
O7 Mo2 N4 66.67(13) . . ?
O6 Mo2 N4 131.36(13) . . ?
O8 Mo2 N4 66.55(13) . . ?
N3 Mo2 N4 114.55(14) . . ?
C12 O1 Mo1 123.0(3) . . ?
C22 O2 Mo1 121.4(3) . . ?
C32 O3 Mo1 122.4(3) . . ?
C42 O4 Mo1 122.0(3) . . ?
C52 O5 Mo2 122.7(3) . . ?
C62 O6 Mo2 122.6(3) . . ?
C72 O7 Mo2 122.5(3) . . ?
C82 O8 Mo2 121.8(3) . . ?
C16 O10 C26 119.9(4) . . ?
C46 O20 C36 120.6(4) . . ?
C56 O30 C66 119.9(4) . . ?
C76 O40 C86 119.6(4) . . ?
C21 N1 C11 119.7(4) . . ?
C21 N1 Mo1 120.7(3) . . ?
C11 N1 Mo1 119.5(3) . . ?
C41 N2 C31 120.3(4) . . ?
C41 N2 Mo1 119.9(3) . . ?
C31 N2 Mo1 119.4(3) . . ?
C61 N3 C51 120.2(4) . . ?
C61 N3 Mo2 120.7(3) . . ?
C51 N3 Mo2 119.1(3) . . ?
C81 N4 C71 120.3(4) . . ?
C81 N4 Mo2 120.0(3) . . ?
C71 N4 Mo2 119.7(3) . . ?
N1 C11 C16 122.7(5) . . ?
N1 C11 C12 113.3(5) . . ?
C16 C11 C12 123.9(5) . . ?
O1 C12 C13 125.7(5) . . ?
O1 C12 C11 117.1(4) . . ?
C13 C12 C11 117.2(5) . . ?
C14 C13 C12 116.0(5) . . ?
C14 C13 C17 123.4(5) . . ?
C12 C13 C17 120.6(5) . . ?
C13 C14 C15 128.1(5) . . ?
C13 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C14 114.9(5) . . ?
C16 C15 C18 123.7(5) . . ?
C14 C15 C18 121.4(5) . . ?
C15 C16 O10 122.5(4) . . ?
C15 C16 C11 119.7(5) . . ?
O10 C16 C11 117.8(4) . . ?
C172 C17 C173 109.7(5) . . ?
C172 C17 C13 112.4(4) . . ?
C173 C17 C13 108.9(5) . . ?
C172 C17 C171 107.3(5) . . ?
C173 C17 C171 109.5(5) . . ?
C13 C17 C171 109.0(4) . . ?
C181 C18 C183 111.3(5) . . ?
C181 C18 C182 107.4(5) . . ?
C183 C18 C182 107.3(4) . . ?
C181 C18 C15 110.4(4) . . ?
C183 C18 C15 108.8(4) . . ?
C182 C18 C15 111.7(4) . . ?
N1 C21 C26 122.4(5) . . ?
N1 C21 C22 114.0(4) . . ?
C26 C21 C22 123.6(5) . . ?
O2 C22 C23 126.0(5) . . ?
O2 C22 C21 117.1(4) . . ?
C23 C22 C21 116.9(5) . . ?
C24 C23 C22 115.6(5) . . ?
C24 C23 C27 122.8(5) . . ?
C22 C23 C27 121.6(4) . . ?
C23 C24 C25 129.1(5) . . ?
C23 C24 H24 115.5 . . ?
C25 C24 H24 115.5 . . ?
C26 C25 C24 114.9(4) . . ?
C26 C25 C28 124.7(5) . . ?
C24 C25 C28 120.2(4) . . ?
C25 C26 O10 122.6(4) . . ?
C25 C26 C21 119.9(5) . . ?
O10 C26 C21 117.5(4) . . ?
C272 C27 C273 108.3(4) . . ?
C272 C27 C23 112.3(4) . . ?
C273 C27 C23 108.3(4) . . ?
C272 C27 C271 107.3(4) . . ?
C273 C27 C271 110.8(4) . . ?
C23 C27 C271 109.8(4) . . ?
C25 C28 C283 111.5(4) . . ?
C25 C28 C282 112.5(4) . . ?
C283 C28 C282 107.2(5) . . ?
C25 C28 C281 108.1(4) . . ?
C283 C28 C281 110.5(5) . . ?
C282 C28 C281 106.9(4) . . ?
N2 C31 C36 120.8(5) . . ?
N2 C31 C32 113.3(5) . . ?
C36 C31 C32 125.8(5) . . ?
O3 C32 C33 126.5(5) . . ?
O3 C32 C31 117.4(5) . . ?
C33 C32 C31 116.1(5) . . ?
C34 C33 C32 115.6(5) . . ?
C34 C33 C37 124.6(5) . . ?
C32 C33 C37 119.7(5) . . ?
C33 C34 C35 128.8(5) . . ?
C33 C34 H34 115.6 . . ?
C35 C34 H34 115.6 . . ?
C36 C35 C34 115.3(5) . . ?
C36 C35 C38 124.4(6) . . ?
C34 C35 C38 120.2(6) . . ?
C35 C36 O20 122.6(5) . . ?
C35 C36 C31 118.2(6) . . ?
O20 C36 C31 119.2(5) . . ?
C371 C37 C33 110.0(5) . . ?
C371 C37 C373 109.0(5) . . ?
C33 C37 C373 109.8(5) . . ?
C371 C37 C372 108.0(5) . . ?
C33 C37 C372 112.1(5) . . ?
C373 C37 C372 107.8(5) . . ?
C382 C38 C381 107.7(6) . . ?
C382 C38 C383 108.8(5) . . ?
C381 C38 C383 109.5(6) . . ?
C382 C38 C35 112.4(6) . . ?
C381 C38 C35 110.6(5) . . ?
C383 C38 C35 107.8(5) . . ?
N2 C41 C46 122.6(5) . . ?
N2 C41 C42 114.6(4) . . ?
C46 C41 C42 122.7(5) . . ?
O4 C42 C43 126.5(5) . . ?
O4 C42 C41 116.2(4) . . ?
C43 C42 C41 117.3(5) . . ?
C44 C43 C42 115.8(5) . . ?
C44 C43 C47 122.7(4) . . ?
C42 C43 C47 121.4(5) . . ?
C43 C44 C45 128.9(5) . . ?
C43 C44 H44 115.6 . . ?
C45 C44 H44 115.6 . . ?
C46 C45 C44 115.4(5) . . ?
C46 C45 C48 123.6(5) . . ?
C44 C45 C48 120.9(5) . . ?
C45 C46 O20 123.6(5) . . ?
C45 C46 C41 119.8(5) . . ?
O20 C46 C41 116.5(5) . . ?
C43 C47 C472 112.2(4) . . ?
C43 C47 C471 108.6(4) . . ?
C472 C47 C471 107.0(4) . . ?
C43 C47 C473 110.7(4) . . ?
C472 C47 C473 108.3(4) . . ?
C471 C47 C473 109.9(4) . . ?
C482 C48 C481 106.9(5) . . ?
C482 C48 C483 107.6(5) . . ?
C481 C48 C483 111.1(5) . . ?
C482 C48 C45 112.6(5) . . ?
C481 C48 C45 109.0(4) . . ?
C483 C48 C45 109.6(4) . . ?
N3 C51 C56 122.5(4) . . ?
N3 C51 C52 113.6(5) . . ?
C56 C51 C52 123.8(5) . . ?
O5 C52 C53 125.7(5) . . ?
O5 C52 C51 117.2(5) . . ?
C53 C52 C51 117.1(5) . . ?
C54 C53 C52 115.5(4) . . ?
C54 C53 C57 124.1(5) . . ?
C52 C53 C57 120.1(5) . . ?
C53 C54 C55 128.7(5) . . ?
C53 C54 H54 115.6 . . ?
C55 C54 H54 115.6 . . ?
C56 C55 C54 114.4(5) . . ?
C56 C55 C58 125.0(4) . . ?
C54 C55 C58 120.6(4) . . ?
C55 C56 O30 122.9(5) . . ?
C55 C56 C51 119.8(5) . . ?
O30 C56 C51 117.3(5) . . ?
C572 C57 C53 112.1(4) . . ?
C572 C57 C571 106.6(4) . . ?
C53 C57 C571 112.3(4) . . ?
C572 C57 C573 109.6(4) . . ?
C53 C57 C573 107.1(4) . . ?
C571 C57 C573 109.0(4) . . ?
C583 C58 C581 110.9(5) . . ?
C583 C58 C582 108.1(5) . . ?
C581 C58 C582 107.4(5) . . ?
C583 C58 C55 109.7(4) . . ?
C581 C58 C55 109.4(4) . . ?
C582 C58 C55 111.3(4) . . ?
N3 C61 C66 122.7(5) . . ?
N3 C61 C62 113.7(5) . . ?
C66 C61 C62 123.4(5) . . ?
O6 C62 C63 125.7(5) . . ?
O6 C62 C61 116.7(5) . . ?
C63 C62 C61 117.5(5) . . ?
C64 C63 C62 114.4(5) . . ?
C64 C63 C67 124.9(4) . . ?
C62 C63 C67 120.6(5) . . ?
C63 C64 C65 130.0(5) . . ?
C63 C64 H64 115.0 . . ?
C65 C64 H64 115.0 . . ?
C66 C65 C64 114.2(5) . . ?
C66 C65 C68 124.3(5) . . ?
C64 C65 C68 121.4(4) . . ?
C65 C66 O30 122.6(5) . . ?
C65 C66 C61 120.3(5) . . ?
O30 C66 C61 117.0(4) . . ?
C671 C67 C63 109.6(4) . . ?
C671 C67 C673 109.7(4) . . ?
C63 C67 C673 110.2(4) . . ?
C671 C67 C672 107.7(4) . . ?
C63 C67 C672 111.4(4) . . ?
C673 C67 C672 108.2(4) . . ?
C65 C68 C681 110.2(4) . . ?
C65 C68 C683 108.1(4) . . ?
C681 C68 C683 111.3(5) . . ?
C65 C68 C682 112.3(4) . . ?
C681 C68 C682 107.5(5) . . ?
C683 C68 C682 107.3(4) . . ?
N4 C71 C76 121.9(4) . . ?
N4 C71 C72 113.9(5) . . ?
C76 C71 C72 124.1(5) . . ?
O7 C72 C73 126.9(5) . . ?
O7 C72 C71 117.1(5) . . ?
C73 C72 C71 116.0(5) . . ?
C74 C73 C72 116.7(4) . . ?
C74 C73 C77 123.2(5) . . ?
C72 C73 C77 120.1(4) . . ?
C73 C74 C75 128.3(5) . . ?
C73 C74 H74 115.8 . . ?
C75 C74 H74 115.8 . . ?
C76 C75 C74 115.2(4) . . ?
C76 C75 C78 123.5(4) . . ?
C74 C75 C78 121.2(4) . . ?
C75 C76 O40 123.2(4) . . ?
C75 C76 C71 119.3(5) . . ?
O40 C76 C71 117.5(4) . . ?
C773 C77 C772 107.2(5) . . ?
C773 C77 C771 110.8(5) . . ?
C772 C77 C771 109.1(5) . . ?
C773 C77 C73 109.4(5) . . ?
C772 C77 C73 111.3(4) . . ?
C771 C77 C73 109.0(5) . . ?
C781 C78 C782 107.7(4) . . ?
C781 C78 C783 109.9(4) . . ?
C782 C78 C783 106.8(4) . . ?
C781 C78 C75 109.4(4) . . ?
C782 C78 C75 112.1(4) . . ?
C783 C78 C75 110.8(4) . . ?
N4 C81 C86 121.8(5) . . ?
N4 C81 C82 113.8(4) . . ?
C86 C81 C82 124.3(5) . . ?
O8 C82 C81 117.9(5) . . ?
O8 C82 C83 125.6(5) . . ?
C81 C82 C83 116.5(5) . . ?
C84 C83 C82 115.6(5) . . ?
C84 C83 C87 123.9(5) . . ?
C82 C83 C87 120.5(5) . . ?
C83 C84 C85 128.9(5) . . ?
C83 C84 H84 115.5 . . ?
C85 C84 H84 115.5 . . ?
C86 C85 C84 114.6(5) . . ?
C86 C85 C88 124.4(5) . . ?
C84 C85 C88 121.0(4) . . ?
C85 C86 O40 121.7(5) . . ?
C85 C86 C81 120.0(5) . . ?
O40 C86 C81 118.3(4) . . ?
C873 C87 C83 108.8(4) . . ?
C873 C87 C871 109.6(4) . . ?
C83 C87 C871 110.6(4) . . ?
C873 C87 C872 107.6(4) . . ?
C83 C87 C872 112.2(4) . . ?
C871 C87 C872 108.0(4) . . ?
C881 C88 C883 110.9(5) . . ?
C881 C88 C85 109.6(4) . . ?
C883 C88 C85 109.3(4) . . ?
C881 C88 C882 107.2(5) . . ?
C883 C88 C882 107.8(5) . . ?
C85 C88 C882 112.1(4) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C573 H57G 109.5 . . ?
C57 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C57 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C67 C673 H67G 109.5 . . ?
C67 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C67 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C77 C771 H77A 109.5 . . ?
C77 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C77 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C77 C772 H77D 109.5 . . ?
C77 C772 H77E 109.5 . . ?
H77D C772 H77E 109.5 . . ?
C77 C772 H77F 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C77 C773 H77G 109.5 . . ?
C77 C773 H77H 109.5 . . ?
H77G C773 H77H 109.5 . . ?
C77 C773 H77I 109.5 . . ?
H77G C773 H77I 109.5 . . ?
H77H C773 H77I 109.5 . . ?
C78 C781 H78A 109.5 . . ?
C78 C781 H78B 109.5 . . ?
H78A C781 H78B 109.5 . . ?
C78 C781 H78C 109.5 . . ?
H78A C781 H78C 109.5 . . ?
H78B C781 H78C 109.5 . . ?
C78 C782 H78D 109.5 . . ?
C78 C782 H78E 109.5 . . ?
H78D C782 H78E 109.5 . . ?
C78 C782 H78F 109.5 . . ?
H78D C782 H78F 109.5 . . ?
H78E C782 H78F 109.5 . . ?
C78 C783 H78G 109.5 . . ?
C78 C783 H78H 109.5 . . ?
H78G C783 H78H 109.5 . . ?
C78 C783 H78I 109.5 . . ?
H78G C783 H78I 109.5 . . ?
H78H C783 H78I 109.5 . . ?
C87 C871 H87A 109.5 . . ?
C87 C871 H87B 109.5 . . ?
H87A C871 H87B 109.5 . . ?
C87 C871 H87C 109.5 . . ?
H87A C871 H87C 109.5 . . ?
H87B C871 H87C 109.5 . . ?
C87 C872 H87D 109.5 . . ?
C87 C872 H87E 109.5 . . ?
H87D C872 H87E 109.5 . . ?
C87 C872 H87F 109.5 . . ?
H87D C872 H87F 109.5 . . ?
H87E C872 H87F 109.5 . . ?
C87 C873 H87G 109.5 . . ?
C87 C873 H87H 109.5 . . ?
H87G C873 H87H 109.5 . . ?
C87 C873 H87I 109.5 . . ?
H87G C873 H87I 109.5 . . ?
H87H C873 H87I 109.5 . . ?
C88 C881 H88A 109.5 . . ?
C88 C881 H88B 109.5 . . ?
H88A C881 H88B 109.5 . . ?
C88 C881 H88C 109.5 . . ?
H88A C881 H88C 109.5 . . ?
H88B C881 H88C 109.5 . . ?
C88 C882 H88D 109.5 . . ?
C88 C882 H88E 109.5 . . ?
H88D C882 H88E 109.5 . . ?
C88 C882 H88F 109.5 . . ?
H88D C882 H88F 109.5 . . ?
H88E C882 H88F 109.5 . . ?
C88 C883 H88G 109.5 . . ?
C88 C883 H88H 109.5 . . ?
H88G C883 H88H 109.5 . . ?
C88 C883 H88I 109.5 . . ?
H88G C883 H88I 109.5 . . ?
H88H C883 H88I 109.5 . . ?

_vrf_THETM01_dopo2moo2           
;
RESPONSE:  The crystal diffracted weakly, so no significant reflections
were observed at a resolution less than 1.00 A.
;

_vrf_PLAT213_dopo2moo2           
;
RESPONSE:  Due to the weak data, some ellipsoids are refined as non-
physically elongated shapes.  This does not appear to significantly affect 
the bond distances and angles, as judged by the good agreement between
chemically equivalent values.
;

_vrf_PLAT220_dopo2moo2           
;
RESPONSE:  There is a wide variation of environments, from well-fixed
aromatic carbons to rather dispersed tert-butyl methyl groups.
;

_vrf_RINTA01_dopo2moo2           
;
RESPONSE:  The low intensity of diffraction and small size of the crystal
led to mediocre agreement between equivalent reflections.
;

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4



_chemical_properties_physical    Moisture-sensitive
