# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1573125'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Mo N2 O4'
_chemical_formula_sum            'C32 H50 Mo N2 O4'
_chemical_formula_weight         622.68

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           Trigonal
_symmetry_space_group_name_H-M   P-3
_symmetry_space_group_name_Hall  -P3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   19.0694(6)
_cell_length_b                   19.0694(6)
_cell_length_c                   17.1332(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5395.6(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    78634
_cell_measurement_theta_min      4.889
_cell_measurement_theta_max      46.733

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77886
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.28
_reflns_number_total             8930
_reflns_number_gt                5936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;
_iucr_refine-instructions_details 
; 
TITL    ups2827b in P -3
CELL   0.71073  19.0694  19.0694  17.1332  90.000  90.000 120.000
ZERR     6      0.0006   0.0006   0.0006   0.000   0.000   0.000
LATT  1
SYMM -Y,X-Y,Z
SYMM -X+Y,-X,Z
SFAC    C   H   N   O   MO
UNIT   192  300 12 24   6
MERG    2
L.S.    100
FMAP    2
PLAN    -10
ACTA
CONF
WPDB -1
BOND $H
SIZE  0.3 0.2 0.1
OMIT     0   0   1
OMIT     0   2   0
OMIT    -1   2   0
OMIT     0   1   0
OMIT    -1   2   1
OMIT     0   1   1
OMIT     0   0   2
OMIT    -1   1   1
OMIT     1   1   1
 
HTAB N2  O1_$1
EQIV $1 [ x-y, x, -z+1 ]
 
SADI C14 C16A C14 C16B C14 C17A C14 C17B C14 C15A C14 C15B
SIMU C14 C15A C15B C16A C16B C17A C17B
DELU C14 15A C15B C16A C16B C17A C17B
SADI C25 C28A C25 C28B C25 C27A C25 C27B C25 C26A C25 C26B
SIMU C25 C27A C27B C28A C28B C26A C26B
DELU C25 C27A C27B C28A C28B  C26A C26B
 
ISOR 0.001 C26A
ISOR 0.001 C26B
ISOR 0.0001 C27A
ISOR 0.0001 C27B
ISOR 0.0001 C28A
ISOR 0.0001 C28B
ISOR 0.001 C15A
ISOR 0.001 C15B
ISOR 0.001 C16A
ISOR 0.001 C16B
ISOR 0.001 C17A
ISOR 0.001 C17B
 
WGHT    0.108000    2.394000
FVAR       0.28981   0.43339   0.45583
MO1   5    0.389649    0.174742    0.514903    11.00000    0.04714    0.03818 =
         0.03962    0.00259    0.00183    0.02292
O1    4    0.296618    0.088965    0.517150    11.00000    0.05578    0.04301 =
         0.05656   -0.00044   -0.00532    0.01991
N1    3    0.489575    0.311997    0.504530    11.00000    0.05325    0.04353 =
         0.05856    0.00968    0.02373    0.02435
AFIX   3
H1    2    0.523025    0.315557    0.461890    11.00000   -1.20000
AFIX   0
C1    1    0.453098    0.363554    0.492805    11.00000    0.07813    0.04156 =
         0.06438    0.01034    0.02604    0.03283
AFIX  23
H1A   2    0.494698    0.417760    0.478143    11.00000   -1.20000
H1B   2    0.428362    0.367113    0.540998    11.00000   -1.20000
AFIX   0
O2    4    0.458888    0.151987    0.552280    11.00000    0.05838    0.05662 =
         0.05191    0.00484   -0.00348    0.03278
N2    3    0.331656    0.242516    0.450181    11.00000    0.06053    0.05606 =
         0.04881    0.00962    0.01399    0.03957
AFIX   3
H2    2    0.288646    0.238676    0.481101    11.00000   -1.20000
AFIX   0
C2    1    0.390240    0.327886    0.429710    11.00000    0.08109    0.05404 =
         0.05989    0.01592    0.02039    0.04675
AFIX  23
H2A   2    0.362349    0.358504    0.424979    11.00000   -1.20000
H2B   2    0.415790    0.330127    0.380099    11.00000   -1.20000
AFIX   0
O3    4    0.419502    0.170670    0.407511    11.00000    0.06903    0.07383 =
         0.04015    0.00135    0.00052    0.05444
C3    1    0.283984    0.195168    0.380624    11.00000    0.05810    0.07905 =
         0.05657    0.00771    0.00117    0.04695
AFIX  23
H3A   2    0.253062    0.218997    0.360508    11.00000   -1.20000
H3B   2    0.245997    0.140116    0.396558    11.00000   -1.20000
AFIX   0
O4    4    0.375044    0.223597    0.607946    11.00000    0.04294    0.04346 =
         0.04383   -0.00291    0.00607    0.01223
C4    1    0.337582    0.193479    0.316622    11.00000    0.05472    0.05422 =
         0.04768    0.00381    0.00210    0.03540
C5    1    0.320692    0.202758    0.239188    11.00000    0.06453    0.06092 =
         0.05435    0.00133   -0.00944    0.04168
AFIX  43
H5    2    0.279100    0.213408    0.228501    11.00000   -1.20000
AFIX   0
C6    1    0.364976    0.196361    0.177653    11.00000    0.07037    0.05881 =
         0.04223    0.00321   -0.00415    0.03755
C7    1    0.427098    0.180941    0.196881    11.00000    0.06543    0.05765 =
         0.04462   -0.00083    0.00463    0.03520
AFIX  43
H7    2    0.457053    0.176448    0.156347    11.00000   -1.20000
AFIX   0
C8    1    0.446830    0.171966    0.271991    11.00000    0.04599    0.03969 =
         0.04540   -0.00051    0.00128    0.02191
C9    1    0.400599    0.178862    0.332687    11.00000    0.05045    0.04191 =
         0.03942    0.00191   -0.00235    0.02565
C10   1    0.512361    0.149241    0.289177    11.00000    0.05091    0.05118 =
         0.05175   -0.00319    0.00009    0.03145
C11   1    0.558893    0.152435    0.214149    11.00000    0.11850    0.17042 =
         0.07705    0.01937    0.02987    0.11353
AFIX 137
H11A  2    0.603278    0.144342    0.227301    11.00000   -1.50000
H11B  2    0.579261    0.204299    0.189613    11.00000   -1.50000
H11C  2    0.523038    0.110647    0.178937    11.00000   -1.50000
AFIX   0
C12   1    0.473352    0.063829    0.322050    11.00000    0.05960    0.04521 =
         0.10028   -0.00441   -0.01164    0.02785
AFIX 137
H12A  2    0.447619    0.061729    0.370842    11.00000   -1.50000
H12B  2    0.514128    0.049090    0.330184    11.00000   -1.50000
H12C  2    0.433678    0.026739    0.285878    11.00000   -1.50000
AFIX   0
C13   1    0.575280    0.206310    0.347262    11.00000    0.05380    0.05324 =
         0.11682   -0.01632   -0.02286    0.02656
AFIX 137
H13A  2    0.550905    0.198553    0.397890    11.00000   -1.50000
H13B  2    0.595626    0.261273    0.330837    11.00000   -1.50000
H13C  2    0.619064    0.195164    0.349757    11.00000   -1.50000
AFIX   0
C14   1    0.346909    0.207490    0.092999    11.00000    0.10127    0.07530 =
         0.04258    0.00483   -0.00986    0.05492
PART 1
C15A  1    0.275590    0.222735    0.084209    21.00000    0.11341    0.11371 =
         0.11284    0.00074   -0.00080    0.05709
AFIX 137
H15A  2    0.227896    0.178427    0.106738    21.00000   -1.50000
H15B  2    0.266314    0.227286    0.029849    21.00000   -1.50000
H15C  2    0.287918    0.272036    0.110538    21.00000   -1.50000
AFIX   0
C16A  1    0.323839    0.131320    0.047056    21.00000    0.10128    0.10012 =
         0.09953    0.00041   -0.00105    0.04982
AFIX 137
H16A  2    0.365946    0.117910    0.051616    21.00000   -1.50000
H16B  2    0.316751    0.140034   -0.006858    21.00000   -1.50000
H16C  2    0.274165    0.087632    0.067225    21.00000   -1.50000
AFIX   0
C17A  1    0.419989    0.283768    0.059372    21.00000    0.10793    0.10793 =
         0.10682    0.00130   -0.00070    0.05329
AFIX 137
H17A  2    0.444106    0.324038    0.099537    21.00000   -1.50000
H17B  2    0.402387    0.304587    0.017363    21.00000   -1.50000
H17C  2    0.459116    0.270318    0.040216    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C15B  1    0.255339    0.154089    0.078675   -21.00000    0.10071    0.10103 =
         0.09970    0.00129   -0.00181    0.04959
AFIX 137
H15D  2    0.238580    0.098986    0.091872   -21.00000   -1.50000
H15E  2    0.243728    0.157174    0.024672   -21.00000   -1.50000
H15F  2    0.226587    0.172795    0.110545   -21.00000   -1.50000
AFIX   0
C16B  1    0.387176    0.177311    0.035214   -21.00000    0.10278    0.10349 =
         0.10154    0.00032   -0.00070    0.05219
AFIX 137
H16D  2    0.444867    0.212032    0.037351   -21.00000   -1.50000
H16E  2    0.368361    0.177898   -0.016621   -21.00000   -1.50000
H16F  2    0.373555    0.123077    0.048670   -21.00000   -1.50000
AFIX   0
C17B  1    0.369508    0.294823    0.078954   -21.00000    0.09966    0.09797 =
         0.09759    0.00162   -0.00129    0.04933
AFIX 137
H17D  2    0.343573    0.310903    0.117286   -21.00000   -1.50000
H17E  2    0.352089    0.299912    0.027751   -21.00000   -1.50000
H17F  2    0.427169    0.328944    0.082933   -21.00000   -1.50000
AFIX   0
PART 0
C18   1    0.546198    0.338276    0.570737    11.00000    0.04081    0.04491 =
         0.08140   -0.00082    0.01337    0.01452
AFIX  23
H18A  2    0.587731    0.394305    0.562848    11.00000   -1.20000
H18B  2    0.572568    0.306020    0.571828    11.00000   -1.20000
AFIX   0
C19   1    0.505938    0.330801    0.648470    11.00000    0.03958    0.04025 =
         0.06639   -0.00115    0.00314    0.01772
C20   1    0.553137    0.384371    0.706534    11.00000    0.04022    0.04690 =
         0.08745   -0.00958   -0.00506    0.01669
AFIX  43
H20   2    0.606481    0.422936    0.695247    11.00000   -1.20000
AFIX   0
C21   1    0.523405    0.382303    0.780817    11.00000    0.05374    0.05327 =
         0.07993   -0.01862   -0.02137    0.02693
C22   1    0.442982    0.324502    0.795265    11.00000    0.05845    0.05871 =
         0.05104   -0.00788   -0.00741    0.03122
AFIX  43
H22   2    0.422191    0.321784    0.844981    11.00000   -1.20000
AFIX   0
C23   1    0.391955    0.270257    0.738347    11.00000    0.04454    0.04333 =
         0.04383    0.00096   -0.00225    0.02316
C24   1    0.425171    0.274241    0.663779    11.00000    0.04094    0.03723 =
         0.04782   -0.00176   -0.00243    0.01866
C25   1    0.575970    0.442825    0.845343    11.00000    0.06577    0.07984 =
         0.11831   -0.03832   -0.03720    0.03498
PART 1
C26A  1    0.534749    0.448408    0.915795    31.00000    0.11918    0.11874 =
         0.11853   -0.00056   -0.00023    0.05897
AFIX 137
H26A  2    0.571675    0.494950    0.945728    31.00000   -1.50000
H26B  2    0.516744    0.400445    0.946745    31.00000   -1.50000
H26C  2    0.488965    0.453468    0.900825    31.00000   -1.50000
AFIX   0
C27A  1    0.610188    0.529325    0.804396    31.00000    0.10847    0.10795 =
         0.10862   -0.00122   -0.00075    0.05406
AFIX 137
H27A  2    0.651683    0.570326    0.836515    31.00000   -1.50000
H27B  2    0.566970    0.540858    0.797800    31.00000   -1.50000
H27C  2    0.632432    0.528666    0.754317    31.00000   -1.50000
AFIX   0
C28A  1    0.652240    0.438531    0.855187    31.00000    0.11095    0.11185 =
         0.11175   -0.00050   -0.00201    0.05607
AFIX 137
H28A  2    0.678820    0.447127    0.805631    31.00000   -1.50000
H28B  2    0.638812    0.386174    0.874969    31.00000   -1.50000
H28C  2    0.687689    0.479554    0.891237    31.00000   -1.50000
AFIX   0
PART 0
PART 2
C26B  1    0.531830    0.479191    0.884795   -31.00000    0.10063    0.09944 =
         0.09976   -0.00146   -0.00082    0.04982
AFIX 137
H26D  2    0.560269    0.506608    0.931404   -31.00000   -1.50000
H26E  2    0.478148    0.437176    0.898097   -31.00000   -1.50000
H26F  2    0.528697    0.517166    0.850248   -31.00000   -1.50000
AFIX   0
C27B  1    0.659084    0.503476    0.822734   -31.00000    0.11855    0.11883 =
         0.11838   -0.00092   -0.00003    0.05823
AFIX 137
H27D  2    0.657359    0.537126    0.781976   -31.00000   -1.50000
H27E  2    0.687026    0.476504    0.804363   -31.00000   -1.50000
H27F  2    0.687074    0.536354    0.867118   -31.00000   -1.50000
AFIX   0
C28B  1    0.579855    0.392285    0.918159   -31.00000    0.11676    0.11658 =
         0.11629    0.00013   -0.00210    0.05809
AFIX 137
H28D  2    0.618737    0.375472    0.907826   -31.00000   -1.50000
H28E  2    0.527518    0.345455    0.926270   -31.00000   -1.50000
H28F  2    0.595641    0.425618    0.964054   -31.00000   -1.50000
AFIX   0
PART 0
C29   1    0.302275    0.208461    0.756080    11.00000    0.04789    0.04754 =
         0.04410    0.00339    0.00590    0.02144
C30   1    0.247463    0.224652    0.703137    11.00000    0.04733    0.07110 =
         0.09694    0.01364    0.00277    0.02864
AFIX 137
H30A  2    0.255933    0.215396    0.649775    11.00000   -1.50000
H30B  2    0.260109    0.279796    0.709323    11.00000   -1.50000
H30C  2    0.191900    0.188939    0.717039    11.00000   -1.50000
AFIX   0
C31   1    0.279602    0.215079    0.839778    11.00000    0.08463    0.12425 =
         0.05924   -0.00319    0.02680    0.01916
AFIX 137
H31A  2    0.222907    0.178123    0.847608    11.00000   -1.50000
H31B  2    0.291096    0.269382    0.849580    11.00000   -1.50000
H31C  2    0.310494    0.201908    0.874970    11.00000   -1.50000
AFIX   0
C32   1    0.284884    0.122457    0.743233    11.00000    0.06421    0.05083 =
         0.10316    0.02155    0.02163    0.02381
AFIX 137
H32A  2    0.317090    0.111118    0.778489    11.00000   -1.50000
H32B  2    0.298023    0.116613    0.690429    11.00000   -1.50000
H32C  2    0.228539    0.085248    0.752658    11.00000   -1.50000
 
HKLF  4
 
REM     ups2827b in P -3
REM R1 =  0.0521 for   5936 Fo > 4sig(Fo)  and  0.0891 for all   8930 data
REM    426 parameters refined using    243 restraints
 
END  
     
WGHT      0.1095      2.2745 
REM Highest difference peak  1.369,  deepest hole -0.524,  1-sigma level  0.111
Q1    1   0.0000  1.0000  0.0991  10.33333  0.05    1.37
Q2    1   0.0000  1.0000  0.2444  10.33333  0.05    1.30
Q3    1   0.0000  1.0000  0.4548  10.33333  0.05    1.10
Q4    1   0.0000  1.0000  0.1522  10.33333  0.05    1.09
Q5    1   0.0000  1.0000  0.0000  10.16667  0.05    0.97
Q6    1   0.3612  0.1404  0.0370  11.00000  0.05    0.71
Q7    1   0.4205  0.2200  0.0349  11.00000  0.05    0.69
Q8    1   0.3248  0.2712  0.0800  11.00000  0.05    0.66
Q9    1  -0.0274  0.9756  0.3956  11.00000  0.05    0.66
Q10   1   0.6134  0.3986  0.8946  11.00000  0.05    0.57
;

_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)+(0.1080P)²+2.3940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8930
_refine_ls_number_parameters     426
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.010
_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 0.389649(17) 0.174742(16) 0.514903(16) 0.04094(13) Uani 1 1 d . . .
O1 O 0.29662(15) 0.08896(14) 0.51715(14) 0.0539(6) Uani 1 1 d . . .
N1 N 0.48958(18) 0.31200(17) 0.50453(18) 0.0517(7) Uani 1 1 d . . .
H1 H 0.5230 0.3156 0.4619 0.062 Uiso 1 1 d R . .
C1 C 0.4531(3) 0.3636(2) 0.4928(2) 0.0601(10) Uani 1 1 d . . .
H1A H 0.4947 0.4178 0.4781 0.072 Uiso 1 1 calc R . .
H1B H 0.4284 0.3671 0.5410 0.072 Uiso 1 1 calc R . .
O2 O 0.45889(15) 0.15199(15) 0.55228(14) 0.0538(6) Uani 1 1 d . . .
N2 N 0.33166(19) 0.24252(18) 0.45018(17) 0.0505(7) Uani 1 1 d . . .
H2 H 0.2886 0.2387 0.4811 0.061 Uiso 1 1 d R . .
C2 C 0.3902(3) 0.3279(2) 0.4297(2) 0.0592(10) Uani 1 1 d . . .
H2A H 0.3623 0.3585 0.4250 0.071 Uiso 1 1 calc R . .
H2B H 0.4158 0.3301 0.3801 0.071 Uiso 1 1 calc R . .
O3 O 0.41950(16) 0.17067(15) 0.40751(13) 0.0527(6) Uani 1 1 d . . .
C3 C 0.2840(2) 0.1952(3) 0.3806(2) 0.0589(10) Uani 1 1 d . . .
H3A H 0.2531 0.2190 0.3605 0.071 Uiso 1 1 calc R . .
H3B H 0.2460 0.1401 0.3966 0.071 Uiso 1 1 calc R . .
O4 O 0.37504(14) 0.22360(14) 0.60795(13) 0.0476(6) Uani 1 1 d . . .
C4 C 0.3376(2) 0.1935(2) 0.3166(2) 0.0486(8) Uani 1 1 d . . .
C5 C 0.3207(2) 0.2028(2) 0.2392(2) 0.0553(9) Uani 1 1 d . . .
H5 H 0.2791 0.2134 0.2285 0.066 Uiso 1 1 calc R . .
C6 C 0.3650(2) 0.1964(2) 0.1777(2) 0.0548(9) Uani 1 1 d . A .
C7 C 0.4271(2) 0.1809(2) 0.1969(2) 0.0539(9) Uani 1 1 d . . .
H7 H 0.4571 0.1764 0.1563 0.065 Uiso 1 1 calc R . .
C8 C 0.4468(2) 0.17197(19) 0.27199(19) 0.0435(7) Uani 1 1 d . . .
C9 C 0.4006(2) 0.17886(19) 0.3327(2) 0.0428(8) Uani 1 1 d . . .
C10 C 0.5124(2) 0.1492(2) 0.2892(2) 0.0486(8) Uani 1 1 d . . .
C11 C 0.5589(4) 0.1524(4) 0.2141(3) 0.104(2) Uani 1 1 d . . .
H11A H 0.6033 0.1443 0.2273 0.155 Uiso 1 1 calc R . .
H11B H 0.5793 0.2043 0.1896 0.155 Uiso 1 1 calc R . .
H11C H 0.5230 0.1106 0.1789 0.155 Uiso 1 1 calc R . .
C12 C 0.4734(3) 0.0638(2) 0.3220(3) 0.0676(11) Uani 1 1 d . . .
H12A H 0.4476 0.0617 0.3708 0.101 Uiso 1 1 calc R . .
H12B H 0.5141 0.0491 0.3302 0.101 Uiso 1 1 calc R . .
H12C H 0.4337 0.0267 0.2859 0.101 Uiso 1 1 calc R . .
C13 C 0.5753(3) 0.2063(3) 0.3473(3) 0.0747(13) Uani 1 1 d . . .
H13A H 0.5509 0.1986 0.3979 0.112 Uiso 1 1 calc R . .
H13B H 0.5956 0.2613 0.3308 0.112 Uiso 1 1 calc R . .
H13C H 0.6191 0.1952 0.3498 0.112 Uiso 1 1 calc R . .
C14 C 0.3469(3) 0.2075(3) 0.0930(2) 0.0683(12) Uani 1 1 d DU . .
C15A C 0.2756(9) 0.2227(11) 0.0842(9) 0.113(5) Uani 0.433(9) 1 d PDU A 1
H15A H 0.2279 0.1784 0.1067 0.170 Uiso 0.433(9) 1 calc PR A 1
H15B H 0.2663 0.2273 0.0298 0.170 Uiso 0.433(9) 1 calc PR A 1
H15C H 0.2879 0.2720 0.1105 0.170 Uiso 0.433(9) 1 calc PR A 1
C16A C 0.3238(10) 0.1313(8) 0.0471(8) 0.101(4) Uani 0.433(9) 1 d PDU A 1
H16A H 0.3659 0.1179 0.0516 0.151 Uiso 0.433(9) 1 calc PR A 1
H16B H 0.3168 0.1400 -0.0069 0.151 Uiso 0.433(9) 1 calc PR A 1
H16C H 0.2742 0.0876 0.0672 0.151 Uiso 0.433(9) 1 calc PR A 1
C17A C 0.4200(8) 0.2838(8) 0.0594(9) 0.108(5) Uani 0.433(9) 1 d PDU A 1
H17A H 0.4441 0.3240 0.0995 0.162 Uiso 0.433(9) 1 calc PR A 1
H17B H 0.4024 0.3046 0.0174 0.162 Uiso 0.433(9) 1 calc PR A 1
H17C H 0.4591 0.2703 0.0402 0.162 Uiso 0.433(9) 1 calc PR A 1
C15B C 0.2553(6) 0.1541(7) 0.0787(7) 0.101(4) Uani 0.567(9) 1 d PDU A 2
H15D H 0.2386 0.0990 0.0919 0.151 Uiso 0.567(9) 1 calc PR A 2
H15E H 0.2437 0.1572 0.0247 0.151 Uiso 0.567(9) 1 calc PR A 2
H15F H 0.2266 0.1728 0.1105 0.151 Uiso 0.567(9) 1 calc PR A 2
C16B C 0.3872(7) 0.1773(7) 0.0352(7) 0.102(4) Uani 0.567(9) 1 d PDU A 2
H16D H 0.4449 0.2120 0.0374 0.153 Uiso 0.567(9) 1 calc PR A 2
H16E H 0.3684 0.1779 -0.0166 0.153 Uiso 0.567(9) 1 calc PR A 2
H16F H 0.3736 0.1231 0.0487 0.153 Uiso 0.567(9) 1 calc PR A 2
C17B C 0.3695(7) 0.2948(5) 0.0790(6) 0.098(3) Uani 0.567(9) 1 d PDU A 2
H17D H 0.3436 0.3109 0.1173 0.148 Uiso 0.567(9) 1 calc PR A 2
H17E H 0.3521 0.2999 0.0278 0.148 Uiso 0.567(9) 1 calc PR A 2
H17F H 0.4272 0.3289 0.0829 0.148 Uiso 0.567(9) 1 calc PR A 2
C18 C 0.5462(2) 0.3383(2) 0.5707(3) 0.0588(10) Uani 1 1 d . . .
H18A H 0.5877 0.3943 0.5628 0.071 Uiso 1 1 calc R . .
H18B H 0.5726 0.3060 0.5718 0.071 Uiso 1 1 calc R . .
C19 C 0.5059(2) 0.3308(2) 0.6485(2) 0.0497(8) Uani 1 1 d . . .
C20 C 0.5531(2) 0.3844(2) 0.7065(3) 0.0605(10) Uani 1 1 d . . .
H20 H 0.6065 0.4229 0.6952 0.073 Uiso 1 1 calc R . .
C21 C 0.5234(2) 0.3823(2) 0.7808(3) 0.0622(11) Uani 1 1 d . B .
C22 C 0.4430(2) 0.3245(2) 0.7953(2) 0.0552(9) Uani 1 1 d . . .
H22 H 0.4222 0.3218 0.8450 0.066 Uiso 1 1 calc R . .
C23 C 0.3920(2) 0.2703(2) 0.73835(19) 0.0434(7) Uani 1 1 d . . .
C24 C 0.42517(19) 0.27424(19) 0.6638(2) 0.0424(7) Uani 1 1 d . . .
C25 C 0.5760(3) 0.4428(3) 0.8453(3) 0.0886(15) Uani 1 1 d DU . .
C26A C 0.5347(10) 0.4484(11) 0.9158(8) 0.119(4) Uani 0.456(8) 1 d PDU B 1
H26A H 0.5717 0.4950 0.9457 0.179 Uiso 0.456(8) 1 calc PR B 1
H26B H 0.5167 0.4004 0.9467 0.179 Uiso 0.456(8) 1 calc PR B 1
H26C H 0.4890 0.4535 0.9008 0.179 Uiso 0.456(8) 1 calc PR B 1
C27A C 0.6102(9) 0.5293(7) 0.8044(8) 0.108(4) Uani 0.456(8) 1 d PDU B 1
H27A H 0.6517 0.5703 0.8365 0.163 Uiso 0.456(8) 1 calc PR B 1
H27B H 0.5670 0.5409 0.7978 0.163 Uiso 0.456(8) 1 calc PR B 1
H27C H 0.6324 0.5287 0.7543 0.163 Uiso 0.456(8) 1 calc PR B 1
C28A C 0.6522(8) 0.4385(9) 0.8552(9) 0.111(4) Uani 0.456(8) 1 d PDU B 1
H28A H 0.6788 0.4471 0.8056 0.167 Uiso 0.456(8) 1 calc PR B 1
H28B H 0.6388 0.3862 0.8750 0.167 Uiso 0.456(8) 1 calc PR B 1
H28C H 0.6877 0.4796 0.8912 0.167 Uiso 0.456(8) 1 calc PR B 1
C26B C 0.5318(7) 0.4792(8) 0.8848(8) 0.100(3) Uani 0.544(8) 1 d PDU B 2
H26D H 0.5603 0.5066 0.9314 0.150 Uiso 0.544(8) 1 calc PR B 2
H26E H 0.4781 0.4372 0.8981 0.150 Uiso 0.544(8) 1 calc PR B 2
H26F H 0.5287 0.5172 0.8502 0.150 Uiso 0.544(8) 1 calc PR B 2
C27B C 0.6591(7) 0.5035(8) 0.8227(8) 0.119(4) Uani 0.544(8) 1 d PDU B 2
H27D H 0.6574 0.5371 0.7820 0.179 Uiso 0.544(8) 1 calc PR B 2
H27E H 0.6870 0.4765 0.8044 0.179 Uiso 0.544(8) 1 calc PR B 2
H27F H 0.6871 0.5364 0.8671 0.179 Uiso 0.544(8) 1 calc PR B 2
C28B C 0.5799(8) 0.3923(7) 0.9182(7) 0.117(4) Uani 0.544(8) 1 d PDU B 2
H28D H 0.6187 0.3755 0.9078 0.175 Uiso 0.544(8) 1 calc PR B 2
H28E H 0.5275 0.3455 0.9263 0.175 Uiso 0.544(8) 1 calc PR B 2
H28F H 0.5956 0.4256 0.9641 0.175 Uiso 0.544(8) 1 calc PR B 2
C29 C 0.3023(2) 0.2085(2) 0.7561(2) 0.0476(8) Uani 1 1 d . . .
C30 C 0.2475(2) 0.2247(3) 0.7031(3) 0.0722(12) Uani 1 1 d . . .
H30A H 0.2559 0.2154 0.6498 0.108 Uiso 1 1 calc R . .
H30B H 0.2601 0.2798 0.7093 0.108 Uiso 1 1 calc R . .
H30C H 0.1919 0.1889 0.7170 0.108 Uiso 1 1 calc R . .
C31 C 0.2796(3) 0.2151(4) 0.8398(3) 0.104(2) Uani 1 1 d . . .
H31A H 0.2229 0.1781 0.8476 0.156 Uiso 1 1 calc R . .
H31B H 0.2911 0.2694 0.8496 0.156 Uiso 1 1 calc R . .
H31C H 0.3105 0.2019 0.8750 0.156 Uiso 1 1 calc R . .
C32 C 0.2849(3) 0.1225(3) 0.7432(3) 0.0749(13) Uani 1 1 d . . .
H32A H 0.3171 0.1111 0.7785 0.112 Uiso 1 1 calc R . .
H32B H 0.2980 0.1166 0.6904 0.112 Uiso 1 1 calc R . .
H32C H 0.2285 0.0852 0.7527 0.112 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 O2 1.707(2) . ?
Mo1 O1 1.710(2) . ?
Mo1 O4 1.936(2) . ?
Mo1 O3 1.939(2) . ?
Mo1 N1 2.351(3) . ?
Mo1 N2 2.356(3) . ?
N1 C18 1.471(5) . ?
N1 C1 1.475(5) . ?
N1 H1 0.9497 . ?
C1 C2 1.501(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C2 1.484(5) . ?
N2 C3 1.497(5) . ?
N2 H2 0.9480 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C9 1.362(4) . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 C24 1.356(4) . ?
C4 C9 1.390(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(6) . ?
C6 C14 1.530(5) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(5) . ?
C8 C10 1.542(5) . ?
C10 C12 1.520(5) . ?
C10 C13 1.519(5) . ?
C10 C11 1.546(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16A 1.511(11) . ?
C14 C17B 1.516(9) . ?
C14 C16B 1.531(9) . ?
C14 C15A 1.534(11) . ?
C14 C17A 1.537(11) . ?
C14 C15B 1.539(10) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18 C19 1.508(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(5) . ?
C19 C24 1.394(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(6) . ?
C21 C25 1.550(6) . ?
C22 C23 1.400(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(5) . ?
C23 C29 1.546(5) . ?
C25 C27B 1.472(11) . ?
C25 C26A 1.473(12) . ?
C25 C26B 1.493(10) . ?
C25 C28A 1.507(11) . ?
C25 C28B 1.601(10) . ?
C25 C27A 1.601(11) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 C32 1.518(6) . ?
C29 C31 1.521(6) . ?
C29 C30 1.528(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 O1 108.23(12) . . ?
O2 Mo1 O4 97.42(11) . . ?
O1 Mo1 O4 96.42(11) . . ?
O2 Mo1 O3 93.78(11) . . ?
O1 Mo1 O3 99.67(12) . . ?
O4 Mo1 O3 156.43(10) . . ?
O2 Mo1 N1 90.69(12) . . ?
O1 Mo1 N1 160.52(11) . . ?
O4 Mo1 N1 75.99(10) . . ?
O3 Mo1 N1 83.23(11) . . ?
O2 Mo1 N2 161.92(11) . . ?
O1 Mo1 N2 89.33(11) . . ?
O4 Mo1 N2 84.47(10) . . ?
O3 Mo1 N2 78.64(10) . . ?
N1 Mo1 N2 72.25(11) . . ?
C18 N1 C1 112.9(3) . . ?
C18 N1 Mo1 111.7(2) . . ?
C1 N1 Mo1 111.3(2) . . ?
C18 N1 H1 102.5 . . ?
C1 N1 H1 111.8 . . ?
Mo1 N1 H1 106.2 . . ?
N1 C1 C2 109.4(3) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C2 N2 C3 111.7(3) . . ?
C2 N2 Mo1 114.2(2) . . ?
C3 N2 Mo1 110.7(2) . . ?
C2 N2 H2 111.4 . . ?
C3 N2 H2 99.0 . . ?
Mo1 N2 H2 108.7 . . ?
N2 C2 C1 108.6(3) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C9 O3 Mo1 142.1(2) . . ?
N2 C3 C4 112.2(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C24 O4 Mo1 134.8(2) . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 C3 121.5(3) . . ?
C5 C4 C3 119.0(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C14 121.8(3) . . ?
C5 C6 C14 121.1(3) . . ?
C8 C7 C6 124.1(3) . . ?
C8 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
C7 C8 C9 117.1(3) . . ?
C7 C8 C10 121.6(3) . . ?
C9 C8 C10 121.1(3) . . ?
O3 C9 C4 121.0(3) . . ?
O3 C9 C8 118.0(3) . . ?
C4 C9 C8 121.0(3) . . ?
C12 C10 C13 108.2(3) . . ?
C12 C10 C11 108.3(4) . . ?
C13 C10 C11 106.5(4) . . ?
C12 C10 C8 109.9(3) . . ?
C13 C10 C8 112.6(3) . . ?
C11 C10 C8 111.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16A C14 C17B 139.4(7) . . ?
C16A C14 C16B 42.4(6) . . ?
C17B C14 C16B 112.9(7) . . ?
C16A C14 C6 109.8(6) . . ?
C17B C14 C6 110.0(5) . . ?
C16B C14 C6 111.8(6) . . ?
C16A C14 C15A 105.8(9) . . ?
C17B C14 C15A 64.4(8) . . ?
C16B C14 C15A 131.8(8) . . ?
C6 C14 C15A 113.7(7) . . ?
C16A C14 C17A 113.9(9) . . ?
C17B C14 C17A 43.6(6) . . ?
C16B C14 C17A 74.1(7) . . ?
C6 C14 C17A 109.0(7) . . ?
C15A C14 C17A 104.7(9) . . ?
C16A C14 C15B 65.9(7) . . ?
C17B C14 C15B 107.9(6) . . ?
C16B C14 C15B 105.3(7) . . ?
C6 C14 C15B 108.6(5) . . ?
C15A C14 C15B 44.7(6) . . ?
C17A C14 C15B 139.3(8) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
C14 C17A H17A 109.5 . . ?
C14 C17A H17B 109.5 . . ?
C14 C17A H17C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N1 C18 C19 113.4(3) . . ?
N1 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N1 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 119.6(4) . . ?
C20 C19 C18 116.8(3) . . ?
C24 C19 C18 123.5(3) . . ?
C21 C20 C19 122.2(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 117.3(3) . . ?
C20 C21 C25 122.1(4) . . ?
C22 C21 C25 120.6(4) . . ?
C21 C22 C23 123.0(4) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C29 121.4(3) . . ?
C24 C23 C29 121.0(3) . . ?
O4 C24 C19 122.1(3) . . ?
O4 C24 C23 117.6(3) . . ?
C19 C24 C23 120.3(3) . . ?
C27B C25 C26A 124.2(9) . . ?
C27B C25 C26B 112.9(8) . . ?
C26A C25 C26B 31.8(7) . . ?
C27B C25 C28A 51.9(7) . . ?
C26A C25 C28A 118.5(10) . . ?
C26B C25 C28A 139.3(8) . . ?
C27B C25 C21 116.0(7) . . ?
C26A C25 C21 117.9(8) . . ?
C26B C25 C21 111.3(6) . . ?
C28A C25 C21 108.8(7) . . ?
C27B C25 C28B 108.8(8) . . ?
C26A C25 C28B 65.9(9) . . ?
C26B C25 C28B 97.7(8) . . ?
C28A C25 C28B 62.8(7) . . ?
C21 C25 C28B 108.4(6) . . ?
C27B C25 C27A 49.5(7) . . ?
C26A C25 C27A 104.0(10) . . ?
C26B C25 C27A 75.8(8) . . ?
C28A C25 C27A 101.4(8) . . ?
C21 C25 C27A 103.5(6) . . ?
C28B C25 C27A 147.6(8) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32 C29 C31 108.0(4) . . ?
C32 C29 C30 109.3(3) . . ?
C31 C29 C30 106.9(4) . . ?
C32 C29 C23 110.8(3) . . ?
C31 C29 C23 112.0(3) . . ?
C30 C29 C23 109.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 Mo1 N1 C18 -37.6(2) . . . . ?
O1 Mo1 N1 C18 128.8(4) . . . . ?
O4 Mo1 N1 C18 59.9(2) . . . . ?
O3 Mo1 N1 C18 -131.3(2) . . . . ?
N2 Mo1 N1 C18 148.5(2) . . . . ?
O2 Mo1 N1 C1 -164.7(2) . . . . ?
O1 Mo1 N1 C1 1.7(5) . . . . ?
O4 Mo1 N1 C1 -67.2(2) . . . . ?
O3 Mo1 N1 C1 101.6(2) . . . . ?
N2 Mo1 N1 C1 21.4(2) . . . . ?
C18 N1 C1 C2 -174.3(3) . . . . ?
Mo1 N1 C1 C2 -47.9(3) . . . . ?
O2 Mo1 N2 C2 -12.2(5) . . . . ?
O1 Mo1 N2 C2 -178.7(2) . . . . ?
O4 Mo1 N2 C2 84.7(2) . . . . ?
O3 Mo1 N2 C2 -78.7(2) . . . . ?
N1 Mo1 N2 C2 7.7(2) . . . . ?
O2 Mo1 N2 C3 115.0(4) . . . . ?
O1 Mo1 N2 C3 -51.5(2) . . . . ?
O4 Mo1 N2 C3 -148.1(2) . . . . ?
O3 Mo1 N2 C3 48.5(2) . . . . ?
N1 Mo1 N2 C3 134.9(2) . . . . ?
C3 N2 C2 C1 -161.5(3) . . . . ?
Mo1 N2 C2 C1 -34.9(3) . . . . ?
N1 C1 C2 N2 54.2(4) . . . . ?
O2 Mo1 O3 C9 179.0(4) . . . . ?
O1 Mo1 O3 C9 69.8(4) . . . . ?
O4 Mo1 O3 C9 -62.6(5) . . . . ?
N1 Mo1 O3 C9 -90.7(4) . . . . ?
N2 Mo1 O3 C9 -17.5(4) . . . . ?
C2 N2 C3 C4 59.7(4) . . . . ?
Mo1 N2 C3 C4 -68.9(3) . . . . ?
O2 Mo1 O4 C24 40.7(3) . . . . ?
O1 Mo1 O4 C24 150.1(3) . . . . ?
O3 Mo1 O4 C24 -77.0(4) . . . . ?
N1 Mo1 O4 C24 -48.2(3) . . . . ?
N2 Mo1 O4 C24 -121.2(3) . . . . ?
N2 C3 C4 C9 44.9(5) . . . . ?
N2 C3 C4 C5 -138.4(3) . . . . ?
C9 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C5 C6 -175.7(4) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C4 C5 C6 C14 -179.3(4) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C14 C6 C7 C8 178.7(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C10 175.8(3) . . . . ?
Mo1 O3 C9 C4 -2.4(6) . . . . ?
Mo1 O3 C9 C8 177.7(3) . . . . ?
C5 C4 C9 O3 179.0(3) . . . . ?
C3 C4 C9 O3 -4.3(5) . . . . ?
C5 C4 C9 C8 -1.0(5) . . . . ?
C3 C4 C9 C8 175.7(3) . . . . ?
C7 C8 C9 O3 -179.6(3) . . . . ?
C10 C8 C9 O3 4.7(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C10 C8 C9 C4 -175.2(3) . . . . ?
C7 C8 C10 C12 -110.7(4) . . . . ?
C9 C8 C10 C12 64.8(4) . . . . ?
C7 C8 C10 C13 128.5(4) . . . . ?
C9 C8 C10 C13 -56.0(5) . . . . ?
C7 C8 C10 C11 9.1(5) . . . . ?
C9 C8 C10 C11 -175.4(4) . . . . ?
C7 C6 C14 C16A 61.0(8) . . . . ?
C5 C6 C14 C16A -120.2(8) . . . . ?
C7 C6 C14 C17B -110.8(6) . . . . ?
C5 C6 C14 C17B 68.0(7) . . . . ?
C7 C6 C14 C16B 15.5(7) . . . . ?
C5 C6 C14 C16B -165.7(6) . . . . ?
C7 C6 C14 C15A 179.2(8) . . . . ?
C5 C6 C14 C15A -2.0(9) . . . . ?
C7 C6 C14 C17A -64.4(8) . . . . ?
C5 C6 C14 C17A 114.4(8) . . . . ?
C7 C6 C14 C15B 131.3(6) . . . . ?
C5 C6 C14 C15B -49.9(7) . . . . ?
C1 N1 C18 C19 64.9(4) . . . . ?
Mo1 N1 C18 C19 -61.3(3) . . . . ?
N1 C18 C19 C20 -151.6(3) . . . . ?
N1 C18 C19 C24 27.8(5) . . . . ?
C24 C19 C20 C21 1.9(6) . . . . ?
C18 C19 C20 C21 -178.6(4) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
C19 C20 C21 C25 -179.3(4) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C25 C21 C22 C23 177.7(4) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C21 C22 C23 C29 -178.3(3) . . . . ?
Mo1 O4 C24 C19 29.1(5) . . . . ?
Mo1 O4 C24 C23 -153.4(2) . . . . ?
C20 C19 C24 O4 176.1(3) . . . . ?
C18 C19 C24 O4 -3.3(5) . . . . ?
C20 C19 C24 C23 -1.3(5) . . . . ?
C18 C19 C24 C23 179.3(3) . . . . ?
C22 C23 C24 O4 -177.8(3) . . . . ?
C29 C23 C24 O4 1.8(5) . . . . ?
C22 C23 C24 C19 -0.2(5) . . . . ?
C29 C23 C24 C19 179.4(3) . . . . ?
C20 C21 C25 C27B 0.9(9) . . . . ?
C22 C21 C25 C27B -177.5(7) . . . . ?
C20 C21 C25 C26A 166.3(9) . . . . ?
C22 C21 C25 C26A -12.1(11) . . . . ?
C20 C21 C25 C26B 131.9(7) . . . . ?
C22 C21 C25 C26B -46.5(8) . . . . ?
C20 C21 C25 C28A -55.1(8) . . . . ?
C22 C21 C25 C28A 126.5(7) . . . . ?
C20 C21 C25 C28B -121.8(7) . . . . ?
C22 C21 C25 C28B 59.8(7) . . . . ?
C20 C21 C25 C27A 52.1(7) . . . . ?
C22 C21 C25 C27A -126.3(7) . . . . ?
C22 C23 C29 C32 -120.9(4) . . . . ?
C24 C23 C29 C32 59.5(4) . . . . ?
C22 C23 C29 C31 -0.2(5) . . . . ?
C24 C23 C29 C31 -179.8(4) . . . . ?
C22 C23 C29 C30 118.3(4) . . . . ?
C24 C23 C29 C30 -61.3(4) . . . . ?

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
N2 H2 O1 0.95 2.31 3.067(4) 137.0 6_556

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1573128'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Mo N2 O4'
_chemical_formula_sum            'C24 H22 Mo N2 O4'
_chemical_formula_weight         498.38

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)/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   15.164(2)
_cell_length_b                   12.8563(18)
_cell_length_c                   10.6927(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.963(7)
_cell_angle_gamma                90.00
_cell_volume                     2084.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    37929
_cell_measurement_theta_min      5.374
_cell_measurement_theta_max      52.989

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36101
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         28.37
_reflns_number_total             5182
_reflns_number_gt                3813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;
_iucr_refine-instructions_details 
; 
TITL ups299 in P2(1)/c
CELL 0.71073  15.1637  12.8563  10.6927  90.000  90.963  90.000
ZERR    4.00   0.0021   0.0018   0.0014   0.000   0.007   0.000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O MO
UNIT 96 88 8 16 4
TEMP 23.000
 
L.S. 30
BOND
FMAP 2
PLAN -10
ACTA
CONF
WPDB -1
BOND $H
HTAB
WGHT    0.066700
FVAR       0.11569
MO1   5    0.951905    0.824360    0.122340    11.00000    0.03261    0.02813 =
         0.02086   -0.00040   -0.00075    0.00170
O1    4    0.897444    0.708983    0.103338    11.00000    0.04798    0.03124 =
         0.03778   -0.00499   -0.00789   -0.00081
N1    3    1.011049    0.973693    0.210761    11.00000    0.03402    0.02576 =
         0.02869    0.00604   -0.00262    0.00070
H1N   2    0.992691    1.021512    0.174442    11.00000    0.02929
C1    1    1.123874    0.799475    0.281272    11.00000    0.03019    0.03784 =
         0.02985    0.00248    0.00028    0.00522
N2    3    0.889644    0.841733    0.317579    11.00000    0.03428    0.02758 =
         0.02503    0.00237   -0.00303   -0.00054
H2N   2    0.917829    0.815385    0.359067    11.00000    0.02542
O2    4    0.995895    0.856620   -0.019370    11.00000    0.04538    0.05581 =
         0.02840    0.00827    0.00806    0.01180
C2    1    1.162531    0.724848    0.361078    11.00000    0.03945    0.03764 =
         0.05136    0.01278   -0.00195    0.00479
AFIX  43
H2    2    1.142204    0.656602    0.359613    11.00000   -1.20000
AFIX   0
O3    4    1.052929    0.767077    0.211035    11.00000    0.03649    0.02706 =
         0.03964    0.00173   -0.00592    0.00297
C3    1    1.229771    0.752314    0.440633    11.00000    0.04688    0.04942 =
         0.05104    0.01518   -0.01264    0.00863
AFIX  43
H3    2    1.253163    0.703087    0.495608    11.00000   -1.20000
AFIX   0
O4    4    0.849952    0.916162    0.093804    11.00000    0.03190    0.03505 =
         0.03023    0.00687    0.00009    0.00385
C4    1    1.264270    0.853532    0.440989    11.00000    0.03710    0.04824 =
         0.04376    0.00158   -0.00929    0.00630
C5    1    1.335388    0.883605    0.521563    11.00000    0.05493    0.07057 =
         0.05679   -0.00076   -0.02258    0.01256
AFIX  43
H5    2    1.357246    0.835786    0.579516    11.00000   -1.20000
AFIX   0
C6    1    1.372159    0.978700    0.516955    11.00000    0.05355    0.06910 =
         0.07243   -0.01793   -0.02708    0.00289
AFIX  43
H6    2    1.418003    0.996397    0.571773    11.00000   -1.20000
AFIX   0
C7    1    1.340750    1.050644    0.428920    11.00000    0.04513    0.05399 =
         0.07782   -0.01434   -0.01096   -0.00518
AFIX  43
H7    2    1.367288    1.115633    0.422983    11.00000   -1.20000
AFIX   0
C8    1    1.271363    1.026001    0.351668    11.00000    0.04191    0.04279 =
         0.05621   -0.00276   -0.00564    0.00070
H8    2    1.252628    1.071949    0.307421    11.00000    0.03870
C9    1    1.229597    0.928064    0.355332    11.00000    0.03174    0.03961 =
         0.03447   -0.00332    0.00074    0.00290
C10   1    1.155383    0.900592    0.277932    11.00000    0.03040    0.03510 =
         0.03150    0.00568    0.00238    0.00038
C11   1    1.108613    0.980863    0.197677    11.00000    0.03228    0.03638 =
         0.03477    0.00818   -0.00009   -0.00644
AFIX  23
H11A  2    1.128272    1.049838    0.222120    11.00000   -1.20000
H11B  2    1.123737    0.970322    0.110808    11.00000   -1.20000
AFIX   0
C12   1    0.983343    0.993882    0.340169    11.00000    0.04126    0.03282 =
         0.03098   -0.00609   -0.00014   -0.00314
AFIX  23
H12A  2    0.983962    1.068160    0.356084    11.00000   -1.20000
H12B  2    1.024434    0.961075    0.398409    11.00000   -1.20000
AFIX   0
C13   1    0.891857    0.951693    0.360066    11.00000    0.03917    0.03223 =
         0.02756   -0.00360    0.00098    0.00102
AFIX  23
H13A  2    0.877309    0.955687    0.447928    11.00000   -1.20000
H13B  2    0.848998    0.992383    0.312754    11.00000   -1.20000
AFIX   0
C14   1    0.800640    0.797114    0.323460    11.00000    0.03965    0.03605 =
         0.03304    0.00090    0.00421   -0.00570
AFIX  23
H14A  2    0.777290    0.809409    0.406058    11.00000   -1.20000
H14B  2    0.804365    0.722473    0.311405    11.00000   -1.20000
AFIX   0
C15   1    0.737531    0.842189    0.226463    11.00000    0.03571    0.03758 =
         0.03338   -0.00611    0.00147   -0.00336
C16   1    0.644952    0.826690    0.243401    11.00000    0.04121    0.05837 =
         0.04625   -0.01253    0.00555   -0.00649
C17   1    0.611220    0.761419    0.335076    11.00000    0.05059    0.07768 =
         0.05622   -0.01264    0.01257   -0.01973
AFIX  43
H17   2    0.650000    0.726331    0.388548    11.00000   -1.20000
AFIX   0
C18   1    0.522155    0.747768    0.348210    11.00000    0.06111    0.12944 =
         0.07138   -0.01512    0.02244   -0.03953
AFIX  43
H18   2    0.501892    0.703170    0.409886    11.00000   -1.20000
AFIX   0
C19   1    0.462053    0.798693    0.272015    11.00000    0.03850    0.18619 =
         0.07964   -0.02491    0.01241   -0.01984
AFIX  43
H19   2    0.401737    0.789907    0.282353    11.00000   -1.20000
AFIX   0
C20   1    0.492147    0.859605    0.184929    11.00000    0.03233    0.18624 =
         0.09436    0.00517    0.00383    0.00313
AFIX  43
H20   2    0.451527    0.893130    0.132750    11.00000   -1.20000
AFIX   0
C21   1    0.583219    0.877749    0.165084    11.00000    0.03551    0.10754 =
         0.06765   -0.00133    0.00101    0.00886
C22   1    0.615189    0.942682    0.070513    11.00000    0.04278    0.12870 =
         0.09248    0.03643   -0.00393    0.02997
AFIX  43
H22   2    0.575146    0.979752    0.021038    11.00000   -1.20000
AFIX   0
C23   1    0.702438    0.953012    0.049103    11.00000    0.04442    0.07351 =
         0.06004    0.01992   -0.00383    0.01177
AFIX  43
H23   2    0.721433    0.994208   -0.016669    11.00000   -1.20000
AFIX   0
C24   1    0.764617    0.901269    0.126584    11.00000    0.03446    0.03510 =
         0.03591   -0.00363   -0.00320    0.00448
 
HKLF 4
 
REM  ups299 in P2(1)/c
REM R1 =  0.0352 for   3813 Fo > 4sig(Fo)  and  0.0615 for all   5182 data
REM    292 parameters refined using      0 restraints
 
END  
     
WGHT      0.0667      0.0000 
REM Highest difference peak  0.569,  deepest hole -0.735,  1-sigma level  0.196
Q1    1   0.1429  0.6764  0.1312  11.00000  0.05    0.57
Q2    1   0.5021  0.9259  0.1925  11.00000  0.05    0.54
Q3    1   0.4903  0.7591  0.2952  11.00000  0.05    0.50
Q4    1   1.4203  0.8189  0.5903  11.00000  0.05    0.49
Q5    1   1.2573  0.8802  0.3918  11.00000  0.05    0.48
Q6    1   1.4013  0.9251  0.4965  11.00000  0.05    0.47
Q7    1   0.5386  0.7071  0.3655  11.00000  0.05    0.47
Q8    1   1.3430  0.8522  0.4558  11.00000  0.05    0.47
Q9    1   1.4182  0.8845  0.4420  11.00000  0.05    0.46
Q10   1   0.3937  0.8402  0.3118  11.00000  0.05    0.46
;


_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)+(0.0667P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5182
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.951905(17) 0.82436(2) 0.12234(2) 0.02721(11) Uani 1 1 d . . .
O1 O 0.89744(16) 0.70898(19) 0.1033(2) 0.0391(6) Uani 1 1 d . . .
N1 N 1.01105(18) 0.9737(2) 0.2108(3) 0.0295(6) Uani 1 1 d . . .
H1N H 0.993(2) 1.022(3) 0.174(3) 0.029(10) Uiso 1 1 d . . .
C1 C 1.1239(2) 0.7995(3) 0.2813(3) 0.0326(7) Uani 1 1 d . . .
N2 N 0.88964(19) 0.8417(2) 0.3176(3) 0.0290(6) Uani 1 1 d . . .
H2N H 0.918(2) 0.815(3) 0.359(3) 0.025(10) Uiso 1 1 d . . .
O2 O 0.99589(17) 0.8566(2) -0.0194(2) 0.0431(6) Uani 1 1 d . . .
C2 C 1.1625(2) 0.7248(3) 0.3611(4) 0.0428(9) Uani 1 1 d . . .
H2 H 1.1422 0.6566 0.3596 0.051 Uiso 1 1 calc R . .
O3 O 1.05293(14) 0.76708(17) 0.2110(2) 0.0345(5) Uani 1 1 d . . .
C3 C 1.2298(2) 0.7523(3) 0.4406(4) 0.0493(10) Uani 1 1 d . . .
H3 H 1.2532 0.7031 0.4956 0.059 Uiso 1 1 calc R . .
O4 O 0.84995(14) 0.91616(17) 0.0938(2) 0.0324(5) Uani 1 1 d . . .
C4 C 1.2643(2) 0.8535(3) 0.4410(4) 0.0431(9) Uani 1 1 d . . .
C5 C 1.3354(3) 0.8836(4) 0.5216(4) 0.0610(12) Uani 1 1 d . . .
H5 H 1.3572 0.8358 0.5795 0.073 Uiso 1 1 calc R . .
C6 C 1.3722(3) 0.9787(4) 0.5170(5) 0.0653(13) Uani 1 1 d . . .
H6 H 1.4180 0.9964 0.5718 0.078 Uiso 1 1 calc R . .
C7 C 1.3408(3) 1.0506(3) 0.4289(4) 0.0591(11) Uani 1 1 d . . .
H7 H 1.3673 1.1156 0.4230 0.071 Uiso 1 1 calc R . .
C8 C 1.2714(3) 1.0260(3) 0.3517(4) 0.0470(10) Uani 1 1 d . . .
H8 H 1.253(2) 1.072(3) 0.307(4) 0.039(11) Uiso 1 1 d . . .
C9 C 1.2296(2) 0.9281(3) 0.3553(3) 0.0353(8) Uani 1 1 d . . .
C10 C 1.1554(2) 0.9006(3) 0.2779(3) 0.0323(7) Uani 1 1 d . . .
C11 C 1.1086(2) 0.9809(3) 0.1977(3) 0.0345(7) Uani 1 1 d . . .
H11A H 1.1283 1.0498 0.2221 0.041 Uiso 1 1 calc R . .
H11B H 1.1237 0.9703 0.1108 0.041 Uiso 1 1 calc R . .
C12 C 0.9833(2) 0.9939(3) 0.3402(3) 0.0350(7) Uani 1 1 d . . .
H12A H 0.9840 1.0682 0.3561 0.042 Uiso 1 1 calc R . .
H12B H 1.0244 0.9611 0.3984 0.042 Uiso 1 1 calc R . .
C13 C 0.8919(2) 0.9517(3) 0.3601(3) 0.0330(7) Uani 1 1 d . . .
H13A H 0.8773 0.9557 0.4479 0.040 Uiso 1 1 calc R . .
H13B H 0.8490 0.9924 0.3128 0.040 Uiso 1 1 calc R . .
C14 C 0.8006(2) 0.7971(3) 0.3235(3) 0.0362(8) Uani 1 1 d . . .
H14A H 0.7773 0.8094 0.4061 0.043 Uiso 1 1 calc R . .
H14B H 0.8044 0.7225 0.3114 0.043 Uiso 1 1 calc R . .
C15 C 0.7375(2) 0.8422(3) 0.2265(3) 0.0356(8) Uani 1 1 d . . .
C16 C 0.6450(3) 0.8267(3) 0.2434(4) 0.0486(10) Uani 1 1 d . . .
C17 C 0.6112(3) 0.7614(4) 0.3351(4) 0.0614(12) Uani 1 1 d . . .
H17 H 0.6500 0.7263 0.3885 0.074 Uiso 1 1 calc R . .
C18 C 0.5222(3) 0.7478(5) 0.3482(5) 0.0871(18) Uani 1 1 d . . .
H18 H 0.5019 0.7032 0.4099 0.104 Uiso 1 1 calc R . .
C19 C 0.4621(3) 0.7987(6) 0.2720(6) 0.101(2) Uani 1 1 d . . .
H19 H 0.4017 0.7899 0.2824 0.122 Uiso 1 1 calc R . .
C20 C 0.4921(3) 0.8596(6) 0.1849(6) 0.104(2) Uani 1 1 d . . .
H20 H 0.4515 0.8931 0.1328 0.125 Uiso 1 1 calc R . .
C21 C 0.5832(3) 0.8777(5) 0.1651(5) 0.0702(14) Uani 1 1 d . . .
C22 C 0.6152(3) 0.9427(5) 0.0705(5) 0.0880(18) Uani 1 1 d . . .
H22 H 0.5751 0.9798 0.0210 0.106 Uiso 1 1 calc R . .
C23 C 0.7024(3) 0.9530(4) 0.0491(4) 0.0594(12) Uani 1 1 d . . .
H23 H 0.7214 0.9942 -0.0167 0.071 Uiso 1 1 calc R . .
C24 C 0.7646(2) 0.9013(3) 0.1266(3) 0.0352(8) Uani 1 1 d . . .


_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 O1 1.708(2) . ?
Mo1 O2 1.717(2) . ?
Mo1 O3 1.934(2) . ?
Mo1 O4 1.965(2) . ?
Mo1 N1 2.314(3) . ?
Mo1 N2 2.316(3) . ?
N1 C12 1.476(4) . ?
N1 C11 1.491(4) . ?
N1 H1N 0.78(3) . ?
C1 O3 1.367(4) . ?
C1 C10 1.386(5) . ?
C1 C2 1.406(4) . ?
N2 C14 1.469(4) . ?
N2 C13 1.485(4) . ?
N2 H2N 0.70(3) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(5) . ?
C3 H3 0.9300 . ?
O4 C24 1.360(4) . ?
C4 C9 1.420(5) . ?
C4 C5 1.422(5) . ?
C5 C6 1.345(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(5) . ?
C8 H8 0.81(4) . ?
C9 C10 1.430(4) . ?
C10 C11 1.511(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.508(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C24 1.379(5) . ?
C15 C16 1.432(5) . ?
C16 C17 1.394(6) . ?
C16 C21 1.408(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.305(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.420(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(7) . ?
C22 C23 1.353(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(5) . ?
C23 H23 0.9300 . ?

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
O1 Mo1 O2 107.40(13) . . ?
O1 Mo1 O3 96.03(10) . . ?
O2 Mo1 O3 102.04(11) . . ?
O1 Mo1 O4 97.21(10) . . ?
O2 Mo1 O4 91.96(10) . . ?
O3 Mo1 O4 156.88(10) . . ?
O1 Mo1 N1 162.22(11) . . ?
O2 Mo1 N1 90.37(12) . . ?
O3 Mo1 N1 79.47(10) . . ?
O4 Mo1 N1 82.16(10) . . ?
O1 Mo1 N2 89.28(11) . . ?
O2 Mo1 N2 160.48(12) . . ?
O3 Mo1 N2 85.77(10) . . ?
O4 Mo1 N2 75.55(10) . . ?
N1 Mo1 N2 73.31(10) . . ?
C12 N1 C11 112.1(3) . . ?
C12 N1 Mo1 114.5(2) . . ?
C11 N1 Mo1 113.0(2) . . ?
C12 N1 H1N 103(3) . . ?
C11 N1 H1N 105(3) . . ?
Mo1 N1 H1N 109(3) . . ?
O3 C1 C10 122.7(3) . . ?
O3 C1 C2 116.2(3) . . ?
C10 C1 C2 121.0(3) . . ?
C14 N2 C13 112.0(3) . . ?
C14 N2 Mo1 112.9(2) . . ?
C13 N2 Mo1 111.1(2) . . ?
C14 N2 H2N 110(3) . . ?
C13 N2 H2N 105(3) . . ?
Mo1 N2 H2N 106(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1 O3 Mo1 139.7(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C24 O4 Mo1 128.7(2) . . ?
C3 C4 C9 119.4(3) . . ?
C3 C4 C5 122.2(4) . . ?
C9 C4 C5 118.4(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 122.2(4) . . ?
C7 C8 H8 116(3) . . ?
C9 C8 H8 121(3) . . ?
C8 C9 C4 117.3(3) . . ?
C8 C9 C10 123.6(3) . . ?
C4 C9 C10 119.1(3) . . ?
C1 C10 C9 119.0(3) . . ?
C1 C10 C11 119.8(3) . . ?
C9 C10 C11 121.1(3) . . ?
N1 C11 C10 111.2(3) . . ?
N1 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 110.2(3) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 108.4(3) . . ?
N2 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C15 113.1(3) . . ?
N2 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C24 C15 C16 118.7(3) . . ?
C24 C15 C14 123.2(3) . . ?
C16 C15 C14 118.0(3) . . ?
C17 C16 C21 116.8(4) . . ?
C17 C16 C15 123.0(4) . . ?
C21 C16 C15 120.2(4) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 123.9(6) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C22 C21 C16 118.1(4) . . ?
C22 C21 C20 123.6(5) . . ?
C16 C21 C20 118.2(5) . . ?
C23 C22 C21 122.1(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O4 C24 C15 125.1(3) . . ?
O4 C24 C23 114.3(3) . . ?
C15 C24 C23 120.6(3) . . ?

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
O1 Mo1 N1 C12 -8.1(5) . . . . ?
O2 Mo1 N1 C12 173.0(2) . . . . ?
O3 Mo1 N1 C12 -84.8(2) . . . . ?
O4 Mo1 N1 C12 81.1(2) . . . . ?
N2 Mo1 N1 C12 3.9(2) . . . . ?
O1 Mo1 N1 C11 121.9(4) . . . . ?
O2 Mo1 N1 C11 -57.0(2) . . . . ?
O3 Mo1 N1 C11 45.2(2) . . . . ?
O4 Mo1 N1 C11 -148.9(2) . . . . ?
N2 Mo1 N1 C11 133.9(2) . . . . ?
O1 Mo1 N2 C14 -33.1(2) . . . . ?
O2 Mo1 N2 C14 116.2(3) . . . . ?
O3 Mo1 N2 C14 -129.2(2) . . . . ?
O4 Mo1 N2 C14 64.6(2) . . . . ?
N1 Mo1 N2 C14 150.6(2) . . . . ?
O1 Mo1 N2 C13 -159.9(2) . . . . ?
O2 Mo1 N2 C13 -10.6(4) . . . . ?
O3 Mo1 N2 C13 104.0(2) . . . . ?
O4 Mo1 N2 C13 -62.2(2) . . . . ?
N1 Mo1 N2 C13 23.8(2) . . . . ?
O3 C1 C2 C3 -175.6(3) . . . . ?
C10 C1 C2 C3 2.7(5) . . . . ?
C10 C1 O3 Mo1 -19.8(5) . . . . ?
C2 C1 O3 Mo1 158.5(3) . . . . ?
O1 Mo1 O3 C1 -166.3(3) . . . . ?
O2 Mo1 O3 C1 84.4(3) . . . . ?
O4 Mo1 O3 C1 -41.7(4) . . . . ?
N1 Mo1 O3 C1 -3.7(3) . . . . ?
N2 Mo1 O3 C1 -77.5(3) . . . . ?
C1 C2 C3 C4 -2.8(6) . . . . ?
O1 Mo1 O4 C24 35.5(3) . . . . ?
O2 Mo1 O4 C24 143.3(3) . . . . ?
O3 Mo1 O4 C24 -89.0(3) . . . . ?
N1 Mo1 O4 C24 -126.6(3) . . . . ?
N2 Mo1 O4 C24 -51.9(3) . . . . ?
C2 C3 C4 C9 -1.2(6) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C3 C4 C5 C6 175.9(4) . . . . ?
C9 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 C8 2.4(7) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C7 C8 C9 C4 -1.8(6) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C3 C4 C9 C8 -174.7(4) . . . . ?
C5 C4 C9 C8 3.1(5) . . . . ?
C3 C4 C9 C10 5.2(5) . . . . ?
C5 C4 C9 C10 -177.0(4) . . . . ?
O3 C1 C10 C9 179.5(3) . . . . ?
C2 C1 C10 C9 1.3(5) . . . . ?
O3 C1 C10 C11 2.3(5) . . . . ?
C2 C1 C10 C11 -175.9(3) . . . . ?
C8 C9 C10 C1 174.6(3) . . . . ?
C4 C9 C10 C1 -5.2(5) . . . . ?
C8 C9 C10 C11 -8.2(5) . . . . ?
C4 C9 C10 C11 171.9(3) . . . . ?
C12 N1 C11 C10 61.7(4) . . . . ?
Mo1 N1 C11 C10 -69.5(3) . . . . ?
C1 C10 C11 N1 43.9(4) . . . . ?
C9 C10 C11 N1 -133.2(3) . . . . ?
C11 N1 C12 C13 -161.0(3) . . . . ?
Mo1 N1 C12 C13 -30.5(3) . . . . ?
C14 N2 C13 C12 -175.0(3) . . . . ?
Mo1 N2 C13 C12 -47.7(3) . . . . ?
N1 C12 C13 N2 51.2(4) . . . . ?
C13 N2 C14 C15 70.1(4) . . . . ?
Mo1 N2 C14 C15 -56.3(3) . . . . ?
N2 C14 C15 C24 13.3(5) . . . . ?
N2 C14 C15 C16 -163.5(3) . . . . ?
C24 C15 C16 C17 174.6(4) . . . . ?
C14 C15 C16 C17 -8.5(6) . . . . ?
C24 C15 C16 C21 -4.9(6) . . . . ?
C14 C15 C16 C21 172.0(4) . . . . ?
C21 C16 C17 C18 0.0(7) . . . . ?
C15 C16 C17 C18 -179.5(4) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C20 1.0(10) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
C17 C16 C21 C22 -179.0(5) . . . . ?
C15 C16 C21 C22 0.6(7) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
C15 C16 C21 C20 179.7(5) . . . . ?
C19 C20 C21 C22 179.4(7) . . . . ?
C19 C20 C21 C16 0.4(10) . . . . ?
C16 C21 C22 C23 3.4(9) . . . . ?
C20 C21 C22 C23 -175.7(6) . . . . ?
C21 C22 C23 C24 -2.9(9) . . . . ?
Mo1 O4 C24 C15 27.6(5) . . . . ?
Mo1 O4 C24 C23 -152.9(3) . . . . ?
C16 C15 C24 O4 -175.0(3) . . . . ?
C14 C15 C24 O4 8.3(5) . . . . ?
C16 C15 C24 C23 5.5(5) . . . . ?
C14 C15 C24 C23 -171.2(4) . . . . ?
C22 C23 C24 O4 178.7(4) . . . . ?
C22 C23 C24 C15 -1.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1573126'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 Mo N2 O4'
_chemical_formula_sum            'C20 H26 Mo N2 O4'
_chemical_formula_weight         454.37

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)/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   12.1153(11)
_cell_length_b                   10.9427(10)
_cell_length_c                   15.7160(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.296(4)
_cell_angle_gamma                90.00
_cell_volume                     1927.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    64029
_cell_measurement_theta_min      4.659
_cell_measurement_theta_max      56.674

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47385
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         28.32
_reflns_number_total             4800
_reflns_number_gt                4527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;
_iucr_refine-instructions_details 
; 
TITL MRM66_0m in P2(1)/c
CELL 0.71073  12.11530  10.94270  15.71600  90.0000 112.2959  90.0000
ZERR    4.00   0.00110   0.00100   0.00140   0.0000   0.0037   0.0000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O MO
UNIT 80 104 8 16 4
TEMP -174.500
SIZE 0.349 0.396 0.495
 
L.S. 30
BOND
FMAP 2
PLAN -10
ACTA
CONF
WPDB -1
BOND $H
HTAB N2   O2_$1
EQIV $1 [ -x+1, y-1/2, -z+1/2 ]
MPLA O2 O3 O4 N2
OMIT   1   0   0
OMIT  -1   0   2
OMIT   0   1   1
SIZE 0.349 0.396 0.495
WGHT    0.024300    1.332900
EXTI    0.001881
FVAR       0.15929
MO1   5    0.456242    0.247581    0.178986    11.00000    0.01324    0.00964 =
         0.00771   -0.00033    0.00293    0.00137
O1    4    0.329463    0.272472    0.199347    11.00000    0.01734    0.01979 =
         0.01452    0.00120    0.00577    0.00548
C1    1    0.618200    0.022044    0.164948    11.00000    0.01961    0.01316 =
         0.01365   -0.00005    0.00669    0.00452
H1B   2    0.669095   -0.012882    0.138838    11.00000    0.01746
H1A   2    0.647712    0.001115    0.227995    11.00000    0.01817
N1    3    0.619698    0.156990    0.157584    11.00000    0.01686    0.01458 =
         0.00881    0.00136    0.00541    0.00098
H1N   2    0.607442    0.174999    0.102614    11.00000    0.02322
O2    4    0.526933    0.385552    0.183113    11.00000    0.02233    0.01219 =
         0.01130   -0.00138    0.00315   -0.00106
N2    3    0.415012    0.041263    0.159215    11.00000    0.01818    0.01307 =
         0.00924    0.00126    0.00579    0.00079
H2N   2    0.433796    0.013822    0.213848    11.00000    0.02190
C2    1    0.490981   -0.022149    0.118337    11.00000    0.02153    0.01206 =
         0.01220   -0.00068    0.00725    0.00199
AFIX  23
H2A   2    0.461860   -0.004802    0.051589    11.00000   -1.20000
H2B   2    0.487365   -0.111532    0.126672    11.00000   -1.20000
AFIX   0
O3    4    0.385124    0.233496    0.045653    11.00000    0.01613    0.01320 =
         0.00857   -0.00005    0.00217   -0.00280
C3    1    0.286441    0.016893    0.108030    11.00000    0.01887    0.01564 =
         0.01405    0.00137    0.00651   -0.00335
H3A   2    0.243439    0.052061    0.144601    11.00000    0.01689
H3B   2    0.273181   -0.072449    0.104054    11.00000    0.02336
O4    4    0.552744    0.189698    0.302633    11.00000    0.01292    0.01652 =
         0.00945    0.00100    0.00327    0.00218
C4    1    0.238745    0.070507    0.012465    11.00000    0.01506    0.01423 =
         0.01316   -0.00076    0.00546    0.00042
C5    1    0.285491    0.175467   -0.012296    11.00000    0.01227    0.01212 =
         0.01052   -0.00277    0.00384    0.00065
C6    1    0.231524    0.224773   -0.101452    11.00000    0.01383    0.01316 =
         0.01232   -0.00074    0.00497    0.00325
C7    1    0.132755    0.166019   -0.164283    11.00000    0.01385    0.01754 =
         0.01290   -0.00117    0.00179    0.00403
H7    2    0.096915    0.196773   -0.223476    11.00000    0.02306
C8    1    0.085244    0.060241   -0.142037    11.00000    0.01279    0.01776 =
         0.01877   -0.00502    0.00219    0.00024
C9    1    0.139337    0.013926   -0.053791    11.00000    0.01560    0.01500 =
         0.02017   -0.00169    0.00648   -0.00163
H9    2    0.108818   -0.061423   -0.036043    11.00000    0.02516
C10   1    0.280860    0.339350   -0.126264    11.00000    0.01880    0.01647 =
         0.01329    0.00271    0.00256   -0.00058
AFIX 137
H10A  2    0.359323    0.322178   -0.128084    11.00000   -1.50000
H10B  2    0.288765    0.402525   -0.080115    11.00000   -1.50000
H10C  2    0.226667    0.368067   -0.186773    11.00000   -1.50000
AFIX   0
C11   1   -0.022874   -0.000956   -0.211749    11.00000    0.01783    0.02419 =
         0.02477   -0.00425   -0.00155   -0.00443
AFIX 137
H11A  2   -0.034742   -0.080799   -0.188272    11.00000   -1.50000
H11B  2   -0.010747   -0.012020   -0.269474    11.00000   -1.50000
H11C  2   -0.093371    0.050193   -0.222789    11.00000   -1.50000
AFIX   0
C12   1    0.734827    0.211954    0.217701    11.00000    0.01497    0.01963 =
         0.01326    0.00229    0.00656   -0.00069
H12B  2    0.731158    0.296689    0.204017    11.00000    0.01489
H12A  2    0.796322    0.178716    0.203900    11.00000    0.01839
C13   1    0.760792    0.193732    0.318813    11.00000    0.01596    0.01319 =
         0.01264    0.00069    0.00526   -0.00077
C14   1    0.880389    0.188985    0.379469    11.00000    0.01431    0.01812 =
         0.01788    0.00020    0.00639   -0.00204
H14   2    0.939001    0.199940    0.353406    11.00000    0.02009
C15   1    0.913285    0.171401    0.473452    11.00000    0.01475    0.01875 =
         0.01646    0.00064    0.00239   -0.00205
C16   1    0.822115    0.152944    0.505992    11.00000    0.01734    0.01674 =
         0.01142    0.00082    0.00299   -0.00026
H16   2    0.842351    0.135939    0.570185    11.00000    0.01684
C17   1    0.702317    0.155352    0.448338    11.00000    0.01580    0.01091 =
         0.01129   -0.00073    0.00500   -0.00004
C18   1    0.671321    0.180715    0.354202    11.00000    0.01276    0.01023 =
         0.01145   -0.00022    0.00313    0.00048
C19   1    1.042879    0.169439    0.537615    11.00000    0.01447    0.03662 =
         0.02068    0.00157    0.00133   -0.00416
AFIX 137
H19A  2    1.092889    0.154223    0.502204    11.00000   -1.50000
H19B  2    1.055539    0.104426    0.583243    11.00000   -1.50000
H19C  2    1.064297    0.248396    0.569032    11.00000   -1.50000
AFIX   0
C20   1    0.604991    0.129373    0.483101    11.00000    0.01640    0.01692 =
         0.01007    0.00080    0.00542    0.00133
AFIX 137
H20A  2    0.640457    0.110781    0.548979    11.00000   -1.50000
H20B  2    0.557879    0.059276    0.449902    11.00000   -1.50000
H20C  2    0.553168    0.201121    0.473090    11.00000   -1.50000
 
HKLF 4
 
REM  MRM66_0m in P2(1)/c
REM R1 =  0.0196 for   4527 Fo > 4sig(Fo)  and  0.0209 for all   4800 data
REM    297 parameters refined using      0 restraints
 
END  
     
WGHT      0.0222      1.4238 
REM Highest difference peak  0.411,  deepest hole -0.318,  1-sigma level  0.055
Q1    1   0.6849  0.1715  0.4024  11.00000  0.05    0.41
Q2    1   0.2587  0.1922 -0.0588  11.00000  0.05    0.41
Q3    1   0.2575  0.2731 -0.1126  11.00000  0.05    0.41
Q4    1   0.2636  0.0502  0.0578  11.00000  0.05    0.39
Q5    1   0.8200  0.1921  0.3476  11.00000  0.05    0.39
Q6    1   0.7402  0.2027  0.2674  11.00000  0.05    0.39
Q7    1   0.6556  0.1419  0.4641  11.00000  0.05    0.39
Q8    1   0.1907  0.0378 -0.0196  11.00000  0.05    0.38
Q9    1   0.2622  0.1201  0.0004  11.00000  0.05    0.38
Q10   1   0.8939  0.1780  0.4310  11.00000  0.05    0.37
;

_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)+(0.0243P)²+1.3329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4800
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.456242(9) 0.247581(9) 0.178986(7) 0.01050(5) Uani 1 1 d . . .
O1 O 0.32946(9) 0.27247(9) 0.19935(7) 0.01730(19) Uani 1 1 d . . .
C1 C 0.61820(12) 0.02204(12) 0.16495(9) 0.0154(2) Uani 1 1 d . . .
H1B H 0.6691(15) -0.0129(16) 0.1388(12) 0.017(4) Uiso 1 1 d . . .
H1A H 0.6477(15) 0.0011(16) 0.2280(12) 0.018(4) Uiso 1 1 d . . .
N1 N 0.61970(10) 0.15699(10) 0.15758(8) 0.0133(2) Uani 1 1 d . . .
H1N H 0.6074(17) 0.1750(18) 0.1026(14) 0.023(5) Uiso 1 1 d . . .
O2 O 0.52693(9) 0.38555(9) 0.18311(6) 0.01622(19) Uani 1 1 d . . .
N2 N 0.41501(10) 0.04126(10) 0.15921(8) 0.0133(2) Uani 1 1 d . . .
H2N H 0.4338(17) 0.0138(17) 0.2138(14) 0.022(5) Uiso 1 1 d . . .
C2 C 0.49098(12) -0.02215(12) 0.11834(9) 0.0150(2) Uani 1 1 d . . .
H2A H 0.4619 -0.0048 0.0516 0.018 Uiso 1 1 calc R . .
H2B H 0.4874 -0.1115 0.1267 0.018 Uiso 1 1 calc R . .
O3 O 0.38512(9) 0.23350(8) 0.04565(6) 0.01338(18) Uani 1 1 d . . .
C3 C 0.28644(12) 0.01689(13) 0.10803(9) 0.0161(3) Uani 1 1 d . . .
H3A H 0.2434(15) 0.0521(16) 0.1446(12) 0.017(4) Uiso 1 1 d . . .
H3B H 0.2732(16) -0.0724(18) 0.1041(13) 0.023(5) Uiso 1 1 d . . .
O4 O 0.55274(8) 0.18970(9) 0.30263(6) 0.01325(18) Uani 1 1 d . . .
C4 C 0.23875(12) 0.07051(12) 0.01246(9) 0.0141(2) Uani 1 1 d . . .
C5 C 0.28549(11) 0.17547(11) -0.01230(8) 0.0118(2) Uani 1 1 d . . .
C6 C 0.23152(12) 0.22477(12) -0.10145(9) 0.0131(2) Uani 1 1 d . . .
C7 C 0.13276(12) 0.16602(13) -0.16428(9) 0.0157(3) Uani 1 1 d . . .
H7 H 0.0969(16) 0.1968(18) -0.2235(13) 0.023(4) Uiso 1 1 d . . .
C8 C 0.08524(12) 0.06024(13) -0.14204(10) 0.0176(3) Uani 1 1 d . . .
C9 C 0.13934(12) 0.01393(13) -0.05379(10) 0.0170(3) Uani 1 1 d . . .
H9 H 0.1088(17) -0.0614(18) -0.0360(13) 0.025(5) Uiso 1 1 d . . .
C10 C 0.28086(12) 0.33935(13) -0.12626(9) 0.0172(3) Uani 1 1 d . . .
H10A H 0.3593 0.3222 -0.1281 0.026 Uiso 1 1 calc R . .
H10B H 0.2888 0.4025 -0.0801 0.026 Uiso 1 1 calc R . .
H10C H 0.2267 0.3681 -0.1868 0.026 Uiso 1 1 calc R . .
C11 C -0.02287(13) -0.00096(15) -0.21175(11) 0.0251(3) Uani 1 1 d . . .
H11A H -0.0347 -0.0808 -0.1883 0.038 Uiso 1 1 calc R . .
H11B H -0.0107 -0.0120 -0.2695 0.038 Uiso 1 1 calc R . .
H11C H -0.0934 0.0502 -0.2228 0.038 Uiso 1 1 calc R . .
C12 C 0.73483(12) 0.21195(13) 0.21770(9) 0.0156(2) Uani 1 1 d . . .
H12B H 0.7312(15) 0.2967(17) 0.2040(12) 0.015(4) Uiso 1 1 d . . .
H12A H 0.7963(16) 0.1787(17) 0.2039(12) 0.018(4) Uiso 1 1 d . . .
C13 C 0.76079(12) 0.19373(12) 0.31881(9) 0.0140(2) Uani 1 1 d . . .
C14 C 0.88039(12) 0.18898(13) 0.37947(9) 0.0167(3) Uani 1 1 d . . .
H14 H 0.9390(16) 0.1999(18) 0.3534(12) 0.020(4) Uiso 1 1 d . . .
C15 C 0.91328(12) 0.17140(13) 0.47345(9) 0.0177(3) Uani 1 1 d . . .
C16 C 0.82211(12) 0.15294(12) 0.50599(9) 0.0159(2) Uani 1 1 d . . .
H16 H 0.8424(15) 0.1359(16) 0.5702(12) 0.017(4) Uiso 1 1 d . . .
C17 C 0.70232(11) 0.15535(11) 0.44834(9) 0.0127(2) Uani 1 1 d . . .
C18 C 0.67132(11) 0.18071(11) 0.35420(8) 0.0119(2) Uani 1 1 d . . .
C19 C 1.04288(13) 0.16944(16) 0.53762(11) 0.0255(3) Uani 1 1 d . . .
H19A H 1.0929 0.1542 0.5022 0.038 Uiso 1 1 calc R . .
H19B H 1.0555 0.1044 0.5832 0.038 Uiso 1 1 calc R . .
H19C H 1.0643 0.2484 0.5690 0.038 Uiso 1 1 calc R . .
C20 C 0.60499(12) 0.12937(12) 0.48310(9) 0.0143(2) Uani 1 1 d . . .
H20A H 0.6405 0.1108 0.5490 0.022 Uiso 1 1 calc R . .
H20B H 0.5579 0.0593 0.4499 0.022 Uiso 1 1 calc R . .
H20C H 0.5532 0.2011 0.4731 0.022 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 O1 1.7055(10) . ?
Mo1 O2 1.7248(10) . ?
Mo1 O3 1.9460(10) . ?
Mo1 O4 1.9546(9) . ?
Mo1 N2 2.3077(11) . ?
Mo1 N1 2.3501(11) . ?
C1 N1 1.4818(17) . ?
C1 C2 1.5131(19) . ?
C1 H1B 0.942(18) . ?
C1 H1A 0.945(18) . ?
N1 C12 1.4832(17) . ?
N1 H1N 0.843(19) . ?
N2 C2 1.4799(16) . ?
N2 C3 1.4811(17) . ?
N2 H2N 0.85(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C5 1.3622(15) . ?
C3 C4 1.5084(18) . ?
C3 H3A 0.988(17) . ?
C3 H3B 0.989(19) . ?
O4 C18 1.3590(15) . ?
C4 C5 1.3995(18) . ?
C4 C9 1.4023(18) . ?
C5 C6 1.4095(18) . ?
C6 C7 1.3870(18) . ?
C6 C10 1.5027(19) . ?
C7 C8 1.395(2) . ?
C7 H7 0.928(19) . ?
C8 C9 1.386(2) . ?
C8 C11 1.5085(19) . ?
C9 H9 0.986(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5115(18) . ?
C12 H12B 0.949(19) . ?
C12 H12A 0.926(18) . ?
C13 C18 1.4007(17) . ?
C13 C14 1.4010(18) . ?
C14 C15 1.3895(19) . ?
C14 H14 0.952(18) . ?
C15 C16 1.3968(19) . ?
C15 C19 1.5103(19) . ?
C16 C17 1.3894(18) . ?
C16 H16 0.962(17) . ?
C17 C18 1.4090(17) . ?
C17 C20 1.5028(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O1 Mo1 O2 108.83(5) . . ?
O1 Mo1 O3 98.76(5) . . ?
O2 Mo1 O3 96.92(4) . . ?
O1 Mo1 O4 96.13(4) . . ?
O2 Mo1 O4 98.34(4) . . ?
O3 Mo1 O4 153.94(4) . . ?
O1 Mo1 N2 90.98(5) . . ?
O2 Mo1 N2 160.13(4) . . ?
O3 Mo1 N2 78.04(4) . . ?
O4 Mo1 N2 80.45(4) . . ?
O1 Mo1 N1 164.15(4) . . ?
O2 Mo1 N1 86.63(4) . . ?
O3 Mo1 N1 82.26(4) . . ?
O4 Mo1 N1 77.70(4) . . ?
N2 Mo1 N1 73.69(4) . . ?
N1 C1 C2 108.73(11) . . ?
N1 C1 H1B 109.9(11) . . ?
C2 C1 H1B 112.0(11) . . ?
N1 C1 H1A 108.2(11) . . ?
C2 C1 H1A 109.9(11) . . ?
H1B C1 H1A 108.0(15) . . ?
C1 N1 C12 113.00(11) . . ?
C1 N1 Mo1 111.91(8) . . ?
C12 N1 Mo1 112.19(8) . . ?
C1 N1 H1N 108.1(13) . . ?
C12 N1 H1N 108.4(13) . . ?
Mo1 N1 H1N 102.6(13) . . ?
C2 N2 C3 112.27(10) . . ?
C2 N2 Mo1 112.25(8) . . ?
C3 N2 Mo1 112.25(8) . . ?
C2 N2 H2N 107.4(13) . . ?
C3 N2 H2N 107.9(13) . . ?
Mo1 N2 H2N 104.3(13) . . ?
N2 C2 C1 109.09(10) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C5 O3 Mo1 132.44(8) . . ?
N2 C3 C4 113.42(11) . . ?
N2 C3 H3A 107.0(10) . . ?
C4 C3 H3A 109.9(10) . . ?
N2 C3 H3B 108.9(11) . . ?
C4 C3 H3B 109.3(11) . . ?
H3A C3 H3B 108.2(15) . . ?
C18 O4 Mo1 135.61(8) . . ?
C5 C4 C9 118.69(12) . . ?
C5 C4 C3 123.61(12) . . ?
C9 C4 C3 117.66(12) . . ?
O3 C5 C4 123.10(11) . . ?
O3 C5 C6 116.45(11) . . ?
C4 C5 C6 120.43(12) . . ?
C7 C6 C5 118.67(12) . . ?
C7 C6 C10 121.51(12) . . ?
C5 C6 C10 119.81(12) . . ?
C6 C7 C8 122.19(13) . . ?
C6 C7 H7 119.7(12) . . ?
C8 C7 H7 118.1(12) . . ?
C9 C8 C7 118.09(12) . . ?
C9 C8 C11 121.01(13) . . ?
C7 C8 C11 120.90(13) . . ?
C8 C9 C4 121.91(13) . . ?
C8 C9 H9 120.2(11) . . ?
C4 C9 H9 117.9(11) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 112.74(11) . . ?
N1 C12 H12B 107.5(10) . . ?
C13 C12 H12B 109.9(10) . . ?
N1 C12 H12A 109.7(11) . . ?
C13 C12 H12A 109.2(11) . . ?
H12B C12 H12A 107.7(15) . . ?
C18 C13 C14 118.84(12) . . ?
C18 C13 C12 123.17(11) . . ?
C14 C13 C12 117.99(12) . . ?
C15 C14 C13 122.27(12) . . ?
C15 C14 H14 121.0(11) . . ?
C13 C14 H14 116.7(11) . . ?
C14 C15 C16 117.48(12) . . ?
C14 C15 C19 121.20(13) . . ?
C16 C15 C19 121.31(13) . . ?
C17 C16 C15 122.28(12) . . ?
C17 C16 H16 118.4(10) . . ?
C15 C16 H16 119.3(10) . . ?
C16 C17 C18 119.00(12) . . ?
C16 C17 C20 121.93(12) . . ?
C18 C17 C20 119.06(11) . . ?
O4 C18 C13 123.92(11) . . ?
O4 C18 C17 116.15(11) . . ?
C13 C18 C17 119.92(11) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C2 C1 N1 C12 167.64(10) . . . . ?
C2 C1 N1 Mo1 39.84(12) . . . . ?
O1 Mo1 N1 C1 2.2(2) . . . . ?
O2 Mo1 N1 C1 169.93(9) . . . . ?
O3 Mo1 N1 C1 -92.61(9) . . . . ?
O4 Mo1 N1 C1 70.63(9) . . . . ?
N2 Mo1 N1 C1 -12.88(8) . . . . ?
O1 Mo1 N1 C12 -126.01(16) . . . . ?
O2 Mo1 N1 C12 41.69(9) . . . . ?
O3 Mo1 N1 C12 139.15(9) . . . . ?
O4 Mo1 N1 C12 -57.61(8) . . . . ?
N2 Mo1 N1 C12 -141.11(9) . . . . ?
O1 Mo1 N2 C2 167.25(9) . . . . ?
O2 Mo1 N2 C2 -8.57(17) . . . . ?
O3 Mo1 N2 C2 68.50(8) . . . . ?
O4 Mo1 N2 C2 -96.70(9) . . . . ?
N1 Mo1 N2 C2 -16.83(8) . . . . ?
O1 Mo1 N2 C3 39.68(9) . . . . ?
O2 Mo1 N2 C3 -136.14(12) . . . . ?
O3 Mo1 N2 C3 -59.07(8) . . . . ?
O4 Mo1 N2 C3 135.73(9) . . . . ?
N1 Mo1 N2 C3 -144.40(9) . . . . ?
C3 N2 C2 C1 171.44(10) . . . . ?
Mo1 N2 C2 C1 43.88(12) . . . . ?
N1 C1 C2 N2 -55.24(13) . . . . ?
O1 Mo1 O3 C5 -42.75(12) . . . . ?
O2 Mo1 O3 C5 -153.10(11) . . . . ?
O4 Mo1 O3 C5 81.39(14) . . . . ?
N2 Mo1 O3 C5 46.40(11) . . . . ?
N1 Mo1 O3 C5 121.28(11) . . . . ?
C2 N2 C3 C4 -66.83(14) . . . . ?
Mo1 N2 C3 C4 60.73(12) . . . . ?
O1 Mo1 O4 C18 -158.43(12) . . . . ?
O2 Mo1 O4 C18 -48.32(12) . . . . ?
O3 Mo1 O4 C18 76.93(15) . . . . ?
N2 Mo1 O4 C18 111.60(12) . . . . ?
N1 Mo1 O4 C18 36.36(11) . . . . ?
N2 C3 C4 C5 -28.78(18) . . . . ?
N2 C3 C4 C9 153.64(12) . . . . ?
Mo1 O3 C5 C4 -28.67(18) . . . . ?
Mo1 O3 C5 C6 152.95(9) . . . . ?
C9 C4 C5 O3 -176.71(12) . . . . ?
C3 C4 C5 O3 5.7(2) . . . . ?
C9 C4 C5 C6 1.61(19) . . . . ?
C3 C4 C5 C6 -175.94(12) . . . . ?
O3 C5 C6 C7 177.34(11) . . . . ?
C4 C5 C6 C7 -1.09(19) . . . . ?
O3 C5 C6 C10 -3.14(17) . . . . ?
C4 C5 C6 C10 178.43(12) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C10 C6 C7 C8 -179.40(13) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C7 C8 C11 179.53(13) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
C11 C8 C9 C4 -178.98(13) . . . . ?
C5 C4 C9 C8 -1.2(2) . . . . ?
C3 C4 C9 C8 176.50(13) . . . . ?
C1 N1 C12 C13 -64.85(14) . . . . ?
Mo1 N1 C12 C13 62.81(12) . . . . ?
N1 C12 C13 C18 -27.92(18) . . . . ?
N1 C12 C13 C14 151.67(12) . . . . ?
C18 C13 C14 C15 0.2(2) . . . . ?
C12 C13 C14 C15 -179.38(13) . . . . ?
C13 C14 C15 C16 2.7(2) . . . . ?
C13 C14 C15 C19 -178.63(14) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C19 C15 C16 C17 179.47(13) . . . . ?
C15 C16 C17 C18 -1.9(2) . . . . ?
C15 C16 C17 C20 176.97(13) . . . . ?
Mo1 O4 C18 C13 -13.10(19) . . . . ?
Mo1 O4 C18 C17 167.65(9) . . . . ?
C14 C13 C18 O4 176.68(12) . . . . ?
C12 C13 C18 O4 -3.7(2) . . . . ?
C14 C13 C18 C17 -4.09(19) . . . . ?
C12 C13 C18 C17 175.49(12) . . . . ?
C16 C17 C18 O4 -175.82(11) . . . . ?
C20 C17 C18 O4 5.32(17) . . . . ?
C16 C17 C18 C13 4.89(19) . . . . ?
C20 C17 C18 C13 -173.97(12) . . . . ?

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
N2 H2N O2 0.85(2) 2.06(2) 2.8663(14) 157.5(18) 2_645

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1573127'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Mo N2 O4'
_chemical_formula_sum            'C26 H38 Mo N2 O4'
_chemical_formula_weight         538.52

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           Orthorhombic
_symmetry_space_group_name_H-M   Pcab
_symmetry_space_group_name_Hall  -P2bc2ac

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

_cell_length_a                   12.9405(4)
_cell_length_b                   14.0380(4)
_cell_length_c                   28.3268(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5145.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    68578
_cell_measurement_theta_min      5.158
_cell_measurement_theta_max      50.874

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64461
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         28.40
_reflns_number_total             6438
_reflns_number_gt                3886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS V2015/1 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_structure_refinement  
'XL V2015/4 (G. M. Sheldrick, Acta Cryst. (2015). C71, 3--8)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;
_iucr_refine-instructions_details 
; 

TITL    ups2719 in P c a b
CELL   0.71073  12.9405  14.0380  28.3268  90.000  90.006  90.000
ZERR     8       0.0004   0.0004   0.0010   0.000   0.002   0.000
LATT  1
SYMM -X, 0.50000-Y, 0.50000+Z
SYMM  0.50000+X,-Y, 0.50000-Z
SYMM  0.50000-X, 0.50000+Y,-Z
SFAC    C   H   N   O   MO
UNIT   208 304  16  32   8
MERG    2
L.S.    30
FMAP    2
PLAN    -10
ACTA
CONF
WPDB -1
BOND $H
HTAB N1   O1_$1
EQIV $1 [ x, y-1/2, -z+1/2 ]
 
SIZE  0.3 0.2 0.1
WGHT    0.054500
FVAR       0.10448
MO1   5    0.015384    0.183107    0.237494    11.00000    0.03443    0.03417 =
         0.02267   -0.00427   -0.00153   -0.00773
O1    4    0.010815    0.303931    0.230983    11.00000    0.07544    0.03563 =
         0.03691   -0.00599    0.00185   -0.01488
N1    3   -0.029646    0.021475    0.241576    11.00000    0.04753    0.03400 =
         0.02254    0.00140   -0.00456    0.00010
H1N   2    0.004148   -0.011474    0.266999    11.00000    0.03390
C1    1   -0.043992    0.088987    0.141454    11.00000    0.02494    0.03385 =
         0.02012   -0.00531    0.00052   -0.00262
O2    4    0.142321    0.151763    0.235558    11.00000    0.03397    0.07933 =
         0.03318   -0.00915    0.00027   -0.00760
N2    3   -0.165918    0.176118    0.244807    11.00000    0.03755    0.04304 =
         0.02460    0.00320   -0.00754   -0.00096
H2N   2   -0.184743    0.218018    0.224388    11.00000    0.02848
C2    1   -0.086446    0.112700    0.097122    11.00000    0.02771    0.03461 =
         0.02500    0.00098    0.00020   -0.00014
O3    4   -0.022013    0.159909    0.172309    11.00000    0.05002    0.02882 =
         0.02208   -0.00290   -0.00582   -0.00442
C3    1   -0.101390    0.037396    0.065803    11.00000    0.03029    0.05035 =
         0.02182   -0.00214   -0.00397   -0.00010
H3    2   -0.128907    0.050006    0.035598    11.00000    0.04303
O4    4    0.003106    0.175913    0.306163    11.00000    0.03083    0.04725 =
         0.02316   -0.00341   -0.00259   -0.00591
C4    1   -0.081602   -0.057096    0.076770    11.00000    0.02476    0.04234 =
         0.03181   -0.01345    0.00149   -0.00217
C5    1   -0.046593   -0.076960    0.121458    11.00000    0.03021    0.02993 =
         0.03892   -0.00337    0.00237    0.00371
H5    2   -0.032503   -0.136102    0.129724    11.00000    0.03832
C6    1   -0.025955   -0.005612    0.153975    11.00000    0.02950    0.03060 =
         0.02474   -0.00139   -0.00018    0.00265
C7    1   -0.113164    0.215855    0.083924    11.00000    0.05962    0.04382 =
         0.02819    0.00852   -0.00183    0.00883
C8    1   -0.166319    0.221929    0.035638    11.00000    0.09560    0.06858 =
         0.04456    0.01273   -0.01833    0.02243
AFIX 137
H8A   2   -0.120496    0.198230    0.011716    11.00000   -1.50000
H8B   2   -0.183490    0.287066    0.028930    11.00000   -1.50000
H8C   2   -0.228253    0.184293    0.036038    11.00000   -1.50000
AFIX   0
C9    1   -0.186203    0.259979    0.120153    11.00000    0.09881    0.05665 =
         0.05657    0.01084    0.00789    0.03976
AFIX 137
H9A   2   -0.244136    0.218407    0.125014    11.00000   -1.50000
H9B   2   -0.210201    0.320472    0.108766    11.00000   -1.50000
H9C   2   -0.150202    0.268807    0.149462    11.00000   -1.50000
AFIX   0
C10   1   -0.013204    0.274592    0.081075    11.00000    0.09332    0.04798 =
         0.07019    0.02016    0.00148   -0.01519
AFIX 137
H10A  2    0.021728    0.272454    0.110955    11.00000   -1.50000
H10B  2   -0.029734    0.339451    0.073433    11.00000   -1.50000
H10C  2    0.030863    0.248578    0.057054    11.00000   -1.50000
AFIX   0
C11   1   -0.097527   -0.134909    0.040734    11.00000    0.05102    0.05557 =
         0.04679   -0.02698   -0.00312    0.00232
AFIX 137
H11A  2   -0.085709   -0.195768    0.055218    11.00000   -1.50000
H11B  2   -0.049957   -0.126303    0.015083    11.00000   -1.50000
H11C  2   -0.167046   -0.132153    0.028979    11.00000   -1.50000
AFIX   0
C12   1    0.019254   -0.030235    0.200951    11.00000    0.04876    0.03300 =
         0.03121   -0.00084   -0.00322    0.00906
H12B  2    0.093383   -0.011441    0.201172    11.00000    0.03238
H12A  2    0.010358   -0.094159    0.204319    11.00000    0.04369
C13   1   -0.141276    0.001475    0.247319    11.00000    0.05793    0.04000 =
         0.03071   -0.00627    0.00942   -0.01828
H13B  2   -0.157352   -0.062795    0.232606    11.00000    0.05201
H13A  2   -0.152552   -0.008400    0.278551    11.00000    0.04139
C14   1   -0.207099    0.083278    0.229443    11.00000    0.03544    0.05921 =
         0.03232   -0.00748    0.00015   -0.01350
H14A  2   -0.205666    0.082282    0.195076    11.00000    0.04024
H14B  2   -0.276730    0.078703    0.240867    11.00000    0.04865
C15   1   -0.206727    0.208816    0.290958    11.00000    0.03611    0.04193 =
         0.03640   -0.00220   -0.00363    0.00948
H15A  2   -0.184393    0.273857    0.294787    11.00000    0.04699
H15B  2   -0.282685    0.205310    0.291147    11.00000    0.03745
C16   1   -0.169325    0.149605    0.331759    11.00000    0.03211    0.03336 =
         0.02326   -0.00674   -0.00127    0.00713
C17   1   -0.238466    0.109020    0.363061    11.00000    0.02429    0.04356 =
         0.03374   -0.00955   -0.00027    0.00721
H17   2   -0.306959    0.117510    0.357712    11.00000    0.02670
C18   1   -0.205681    0.059861    0.402394    11.00000    0.02971    0.04083 =
         0.03070   -0.00204    0.00654    0.00566
C19   1   -0.100160    0.054124    0.410121    11.00000    0.03604    0.04045 =
         0.02422    0.00310   -0.00193    0.00475
H19   2   -0.080588    0.023611    0.435212    11.00000    0.02748
C20   1   -0.025438    0.092035    0.379467    11.00000    0.02720    0.03183 =
         0.02200   -0.00488   -0.00187    0.00063
C21   1   -0.063123    0.138855    0.339058    11.00000    0.02901    0.03301 =
         0.02251   -0.00733    0.00047   -0.00084
C22   1    0.089663    0.085053    0.390882    11.00000    0.02962    0.04120 =
         0.02736   -0.00235   -0.00092    0.00236
C23   1    0.136775    0.184749    0.392935    11.00000    0.03872    0.05384 =
         0.04904    0.00289   -0.01243   -0.00905
AFIX 137
H23A  2    0.123368    0.217454    0.363808    11.00000   -1.50000
H23B  2    0.210035    0.179816    0.397685    11.00000   -1.50000
H23C  2    0.106529    0.219628    0.418601    11.00000   -1.50000
AFIX   0
C24   1    0.110731    0.037108    0.438531    11.00000    0.03871    0.06055 =
         0.04840    0.01179   -0.01305    0.00053
AFIX 137
H24A  2    0.183822    0.035819    0.444299    11.00000   -1.50000
H24B  2    0.084517   -0.026856    0.437969    11.00000   -1.50000
H24C  2    0.077050    0.072329    0.463169    11.00000   -1.50000
AFIX   0
C25   1    0.144873    0.026151    0.352827    11.00000    0.03434    0.07443 =
         0.05348   -0.01485   -0.00505    0.01405
AFIX 137
H25A  2    0.141605    0.059193    0.323193    11.00000   -1.50000
H25B  2    0.111710   -0.034724    0.349839    11.00000   -1.50000
H25C  2    0.215833    0.017147    0.361651    11.00000   -1.50000
AFIX   0
C26   1   -0.281857    0.015253    0.436389    11.00000    0.04370    0.07289 =
         0.04963    0.00979    0.01468    0.00506
AFIX 137
H26A  2   -0.330321    0.062622    0.446745    11.00000   -1.50000
H26B  2   -0.245343   -0.009749    0.463163    11.00000   -1.50000
H26C  2   -0.318217   -0.035405    0.420818    11.00000   -1.50000
 
HKLF  4
 
REM     ups2719 in P c a b
REM R1 =  0.0367 for   3886 Fo > 4sig(Fo)  and  0.0807 for all   6438 data
REM    362 parameters refined using      0 restraints
 
END  
     
WGHT      0.0544      0.0000 
REM Highest difference peak  0.605,  deepest hole -0.588,  1-sigma level  0.162
Q1    1   0.0163  0.2514  0.2369  11.00000  0.05    0.60
Q2    1   0.0153  0.1158  0.2384  11.00000  0.05    0.52
Q3    1  -0.0251 -0.1788  0.0392  11.00000  0.05    0.45
Q4    1  -0.0911  0.1677  0.0900  11.00000  0.05    0.41
Q5    1  -0.1027 -0.1055  0.0016  11.00000  0.05    0.41
Q6    1   0.0743  0.0463  0.4536  11.00000  0.05    0.40
Q7    1  -0.2489  0.0618  0.4785  11.00000  0.05    0.40
Q8    1  -0.0767  0.0713  0.0810  11.00000  0.05    0.40
Q9    1  -0.1156  0.0846  0.0212  11.00000  0.05    0.38
Q10   1   0.0214 -0.2499  0.0212  11.00000  0.05    0.38
;

_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)+(0.0545P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_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 0.01538(2) 0.183107(17) 0.237494(8) 0.03042(10) Uani 1 1 d . . .
O1 O 0.01082(18) 0.30393(14) 0.23098(7) 0.0493(6) Uani 1 1 d . . .
N1 N -0.0296(2) 0.02148(18) 0.24158(8) 0.0347(6) Uani 1 1 d . . .
H1N H 0.004(2) -0.011(2) 0.2670(10) 0.034(8) Uiso 1 1 d . . .
C1 C -0.0440(2) 0.08899(18) 0.14145(9) 0.0263(6) Uani 1 1 d . . .
O2 O 0.14232(16) 0.15176(17) 0.23556(7) 0.0488(6) Uani 1 1 d . . .
N2 N -0.1659(2) 0.17612(18) 0.24481(8) 0.0351(6) Uani 1 1 d . . .
H2N H -0.185(2) 0.2180(19) 0.2244(9) 0.028(8) Uiso 1 1 d . . .
C2 C -0.0864(2) 0.11270(18) 0.09712(9) 0.0291(6) Uani 1 1 d . . .
O3 O -0.02201(14) 0.15991(12) 0.17231(6) 0.0336(5) Uani 1 1 d . . .
C3 C -0.1014(2) 0.0374(2) 0.06580(10) 0.0342(7) Uani 1 1 d . . .
H3 H -0.129(2) 0.0500(19) 0.0356(10) 0.043(8) Uiso 1 1 d . . .
O4 O 0.00311(13) 0.17591(13) 0.30616(7) 0.0337(5) Uani 1 1 d . . .
C4 C -0.0816(2) -0.0571(2) 0.07677(9) 0.0330(7) Uani 1 1 d . . .
C5 C -0.0466(2) -0.0770(2) 0.12146(10) 0.0330(7) Uani 1 1 d . . .
H5 H -0.033(2) -0.136(2) 0.1297(10) 0.038(8) Uiso 1 1 d . . .
C6 C -0.0260(2) -0.00561(19) 0.15397(9) 0.0283(6) Uani 1 1 d . . .
C7 C -0.1132(3) 0.2159(2) 0.08392(10) 0.0439(8) Uani 1 1 d . . .
C8 C -0.1663(3) 0.2219(3) 0.03564(11) 0.0696(11) Uani 1 1 d . . .
H8A H -0.1205 0.1982 0.0117 0.104 Uiso 1 1 calc R . .
H8B H -0.1835 0.2871 0.0289 0.104 Uiso 1 1 calc R . .
H8C H -0.2283 0.1843 0.0360 0.104 Uiso 1 1 calc R . .
C9 C -0.1862(3) 0.2600(2) 0.12015(12) 0.0707(11) Uani 1 1 d . . .
H9A H -0.2441 0.2184 0.1250 0.106 Uiso 1 1 calc R . .
H9B H -0.2102 0.3205 0.1088 0.106 Uiso 1 1 calc R . .
H9C H -0.1502 0.2688 0.1495 0.106 Uiso 1 1 calc R . .
C10 C -0.0132(3) 0.2746(3) 0.08107(15) 0.0705(12) Uani 1 1 d . . .
H10A H 0.0217 0.2725 0.1110 0.106 Uiso 1 1 calc R . .
H10B H -0.0297 0.3395 0.0734 0.106 Uiso 1 1 calc R . .
H10C H 0.0309 0.2486 0.0571 0.106 Uiso 1 1 calc R . .
C11 C -0.0975(2) -0.1349(2) 0.04073(11) 0.0511(9) Uani 1 1 d . . .
H11A H -0.0857 -0.1958 0.0552 0.077 Uiso 1 1 calc R . .
H11B H -0.0500 -0.1263 0.0151 0.077 Uiso 1 1 calc R . .
H11C H -0.1670 -0.1322 0.0290 0.077 Uiso 1 1 calc R . .
C12 C 0.0193(3) -0.0302(2) 0.20095(10) 0.0377(7) Uani 1 1 d . . .
H12B H 0.093(2) -0.0114(17) 0.2012(9) 0.032(8) Uiso 1 1 d . . .
H12A H 0.010(2) -0.094(2) 0.2043(11) 0.044(9) Uiso 1 1 d . . .
C13 C -0.1413(3) 0.0015(2) 0.24732(11) 0.0429(8) Uani 1 1 d . . .
H13B H -0.157(2) -0.063(2) 0.2326(10) 0.052(9) Uiso 1 1 d . . .
H13A H -0.153(2) -0.0084(18) 0.2786(10) 0.041(9) Uiso 1 1 d . . .
C14 C -0.2071(3) 0.0833(2) 0.22944(12) 0.0423(8) Uani 1 1 d . . .
H14A H -0.206(2) 0.0823(17) 0.1951(10) 0.040(8) Uiso 1 1 d . . .
H14B H -0.277(3) 0.0787(19) 0.2409(10) 0.049(9) Uiso 1 1 d . . .
C15 C -0.2067(3) 0.2088(2) 0.29096(11) 0.0381(7) Uani 1 1 d . . .
H15A H -0.184(2) 0.274(2) 0.2948(10) 0.047(9) Uiso 1 1 d . . .
H15B H -0.283(2) 0.2053(17) 0.2911(10) 0.037(8) Uiso 1 1 d . . .
C16 C -0.1693(2) 0.14960(18) 0.33176(9) 0.0296(6) Uani 1 1 d . . .
C17 C -0.2385(2) 0.1090(2) 0.36306(10) 0.0339(7) Uani 1 1 d . . .
H17 H -0.307(2) 0.1175(16) 0.3577(8) 0.027(7) Uiso 1 1 d . . .
C18 C -0.2057(2) 0.05986(19) 0.40239(9) 0.0337(7) Uani 1 1 d . . .
C19 C -0.1002(2) 0.0541(2) 0.41012(10) 0.0336(7) Uani 1 1 d . . .
H19 H -0.0806(19) 0.0236(17) 0.4352(9) 0.027(7) Uiso 1 1 d . . .
C20 C -0.0254(2) 0.09203(18) 0.37947(9) 0.0270(6) Uani 1 1 d . . .
C21 C -0.0631(2) 0.13886(18) 0.33906(9) 0.0282(6) Uani 1 1 d . . .
C22 C 0.0897(2) 0.08505(19) 0.39088(9) 0.0327(6) Uani 1 1 d . . .
C23 C 0.1368(2) 0.1847(2) 0.39293(11) 0.0472(8) Uani 1 1 d . . .
H23A H 0.1234 0.2175 0.3638 0.071 Uiso 1 1 calc R . .
H23B H 0.2100 0.1798 0.3977 0.071 Uiso 1 1 calc R . .
H23C H 0.1065 0.2196 0.4186 0.071 Uiso 1 1 calc R . .
C24 C 0.1107(2) 0.0371(2) 0.43853(11) 0.0492(8) Uani 1 1 d . . .
H24A H 0.1838 0.0358 0.4443 0.074 Uiso 1 1 calc R . .
H24B H 0.0845 -0.0269 0.4380 0.074 Uiso 1 1 calc R . .
H24C H 0.0771 0.0723 0.4632 0.074 Uiso 1 1 calc R . .
C25 C 0.1449(2) 0.0262(2) 0.35283(11) 0.0541(9) Uani 1 1 d . . .
H25A H 0.1416 0.0592 0.3232 0.081 Uiso 1 1 calc R . .
H25B H 0.1117 -0.0347 0.3498 0.081 Uiso 1 1 calc R . .
H25C H 0.2158 0.0171 0.3617 0.081 Uiso 1 1 calc R . .
C26 C -0.2819(2) 0.0153(2) 0.43639(11) 0.0554(9) Uani 1 1 d . . .
H26A H -0.3303 0.0626 0.4467 0.083 Uiso 1 1 calc R . .
H26B H -0.2453 -0.0097 0.4632 0.083 Uiso 1 1 calc R . .
H26C H -0.3182 -0.0354 0.4208 0.083 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 O2 1.701(2) . ?
Mo1 O1 1.707(2) . ?
Mo1 O3 1.9364(18) . ?
Mo1 O4 1.954(2) . ?
Mo1 N1 2.345(2) . ?
Mo1 N2 2.357(3) . ?
N1 C13 1.481(4) . ?
N1 C12 1.501(4) . ?
N1 H1N 0.96(3) . ?
C1 O3 1.355(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.410(4) . ?
N2 C14 1.474(4) . ?
N2 C15 1.483(4) . ?
N2 H2N 0.86(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.535(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.94(3) . ?
O4 C21 1.369(3) . ?
C4 C5 1.373(4) . ?
C4 C11 1.509(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.88(3) . ?
C6 C12 1.494(4) . ?
C7 C9 1.527(4) . ?
C7 C8 1.533(4) . ?
C7 C10 1.536(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12B 0.99(3) . ?
C12 H12A 0.91(3) . ?
C13 C14 1.517(5) . ?
C13 H13B 1.02(3) . ?
C13 H13A 0.91(3) . ?
C14 H14A 0.97(3) . ?
C14 H14B 0.96(3) . ?
C15 C16 1.504(4) . ?
C15 H15A 0.96(3) . ?
C15 H15B 0.98(3) . ?
C16 C17 1.383(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.377(4) . ?
C17 H17 0.91(2) . ?
C18 C19 1.385(4) . ?
C18 C26 1.514(4) . ?
C19 C20 1.404(4) . ?
C19 H19 0.87(3) . ?
C20 C21 1.407(4) . ?
C20 C22 1.527(4) . ?
C22 C23 1.528(4) . ?
C22 C24 1.533(4) . ?
C22 C25 1.535(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 O1 106.67(11) . . ?
O2 Mo1 O3 99.61(8) . . ?
O1 Mo1 O3 93.18(9) . . ?
O2 Mo1 O4 95.58(8) . . ?
O1 Mo1 O4 98.98(9) . . ?
O3 Mo1 O4 156.94(8) . . ?
O2 Mo1 N1 89.50(10) . . ?
O1 Mo1 N1 163.31(10) . . ?
O3 Mo1 N1 79.76(8) . . ?
O4 Mo1 N1 83.15(8) . . ?
O2 Mo1 N2 162.35(10) . . ?
O1 Mo1 N2 90.94(10) . . ?
O3 Mo1 N2 80.11(8) . . ?
O4 Mo1 N2 80.18(8) . . ?
N1 Mo1 N2 73.03(9) . . ?
C13 N1 C12 113.8(2) . . ?
C13 N1 Mo1 115.55(19) . . ?
C12 N1 Mo1 108.99(19) . . ?
C13 N1 H1N 105.7(16) . . ?
C12 N1 H1N 98.6(17) . . ?
Mo1 N1 H1N 112.9(18) . . ?
O3 C1 C6 120.0(2) . . ?
O3 C1 C2 118.9(2) . . ?
C6 C1 C2 121.1(2) . . ?
C14 N2 C15 113.9(3) . . ?
C14 N2 Mo1 111.76(19) . . ?
C15 N2 Mo1 114.78(18) . . ?
C14 N2 H2N 107.7(18) . . ?
C15 N2 H2N 106.3(18) . . ?
Mo1 N2 H2N 101.2(18) . . ?
C3 C2 C1 116.2(2) . . ?
C3 C2 C7 122.0(2) . . ?
C1 C2 C7 121.8(2) . . ?
C1 O3 Mo1 142.29(16) . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 H3 116.9(16) . . ?
C2 C3 H3 119.2(16) . . ?
C21 O4 Mo1 138.44(16) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C11 121.4(3) . . ?
C3 C4 C11 121.1(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 120.3(19) . . ?
C6 C5 H5 117.6(19) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C12 120.0(3) . . ?
C1 C6 C12 120.8(2) . . ?
C9 C7 C8 107.4(3) . . ?
C9 C7 C2 111.0(2) . . ?
C8 C7 C2 111.8(3) . . ?
C9 C7 C10 109.8(3) . . ?
C8 C7 C10 107.5(3) . . ?
C2 C7 C10 109.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 N1 114.0(2) . . ?
C6 C12 H12B 108.8(15) . . ?
N1 C12 H12B 105.9(15) . . ?
C6 C12 H12A 105.8(19) . . ?
N1 C12 H12A 110.1(19) . . ?
H12B C12 H12A 113(2) . . ?
N1 C13 C14 111.6(3) . . ?
N1 C13 H13B 108.9(18) . . ?
C14 C13 H13B 114.9(17) . . ?
N1 C13 H13A 107.0(18) . . ?
C14 C13 H13A 110.5(17) . . ?
H13B C13 H13A 103(2) . . ?
N2 C14 C13 111.6(3) . . ?
N2 C14 H14A 107.5(15) . . ?
C13 C14 H14A 108.2(15) . . ?
N2 C14 H14B 107.4(16) . . ?
C13 C14 H14B 111.3(17) . . ?
H14A C14 H14B 111(2) . . ?
N2 C15 C16 113.1(2) . . ?
N2 C15 H15A 106.6(17) . . ?
C16 C15 H15A 109.9(17) . . ?
N2 C15 H15B 110.2(16) . . ?
C16 C15 H15B 106.8(16) . . ?
H15A C15 H15B 110(2) . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 120.8(3) . . ?
C21 C16 C15 119.3(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 120.1(16) . . ?
C16 C17 H17 118.1(15) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 C26 121.4(3) . . ?
C19 C18 C26 121.2(3) . . ?
C18 C19 C20 124.0(3) . . ?
C18 C19 H19 116.5(17) . . ?
C20 C19 H19 119.5(17) . . ?
C19 C20 C21 116.2(2) . . ?
C19 C20 C22 121.1(2) . . ?
C21 C20 C22 122.7(2) . . ?
O4 C21 C16 118.3(2) . . ?
O4 C21 C20 121.0(2) . . ?
C16 C21 C20 120.8(2) . . ?
C20 C22 C23 109.8(2) . . ?
C20 C22 C24 112.8(2) . . ?
C23 C22 C24 107.3(2) . . ?
C20 C22 C25 109.9(2) . . ?
C23 C22 C25 109.5(3) . . ?
C24 C22 C25 107.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O2 Mo1 N1 C13 176.23(19) . . . . ?
O1 Mo1 N1 C13 -17.9(4) . . . . ?
O3 Mo1 N1 C13 -83.91(19) . . . . ?
O4 Mo1 N1 C13 80.55(19) . . . . ?
N2 Mo1 N1 C13 -1.23(18) . . . . ?
O2 Mo1 N1 C12 -54.12(19) . . . . ?
O1 Mo1 N1 C12 111.8(3) . . . . ?
O3 Mo1 N1 C12 45.74(18) . . . . ?
O4 Mo1 N1 C12 -149.80(19) . . . . ?
N2 Mo1 N1 C12 128.4(2) . . . . ?
O2 Mo1 N2 C14 -30.6(4) . . . . ?
O1 Mo1 N2 C14 153.1(2) . . . . ?
O3 Mo1 N2 C14 60.04(19) . . . . ?
O4 Mo1 N2 C14 -108.0(2) . . . . ?
N1 Mo1 N2 C14 -22.18(19) . . . . ?
O2 Mo1 N2 C15 101.1(3) . . . . ?
O1 Mo1 N2 C15 -75.2(2) . . . . ?
O3 Mo1 N2 C15 -168.3(2) . . . . ?
O4 Mo1 N2 C15 23.72(19) . . . . ?
N1 Mo1 N2 C15 109.5(2) . . . . ?
O3 C1 C2 C3 176.1(2) . . . . ?
C6 C1 C2 C3 -4.8(4) . . . . ?
O3 C1 C2 C7 -3.0(4) . . . . ?
C6 C1 C2 C7 176.1(3) . . . . ?
C6 C1 O3 Mo1 -10.7(4) . . . . ?
C2 C1 O3 Mo1 168.4(2) . . . . ?
O2 Mo1 O3 C1 76.5(3) . . . . ?
O1 Mo1 O3 C1 -175.9(3) . . . . ?
O4 Mo1 O3 C1 -54.0(4) . . . . ?
N1 Mo1 O3 C1 -11.2(3) . . . . ?
N2 Mo1 O3 C1 -85.5(3) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C7 C2 C3 C4 -177.8(3) . . . . ?
O2 Mo1 O4 C21 -133.6(3) . . . . ?
O1 Mo1 O4 C21 118.5(3) . . . . ?
O3 Mo1 O4 C21 -2.5(4) . . . . ?
N1 Mo1 O4 C21 -44.8(2) . . . . ?
N2 Mo1 O4 C21 29.1(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C11 -178.7(3) . . . . ?
C3 C4 C5 C6 -3.5(4) . . . . ?
C11 C4 C5 C6 176.2(3) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C4 C5 C6 C12 -175.6(3) . . . . ?
O3 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
O3 C1 C6 C12 -1.0(4) . . . . ?
C2 C1 C6 C12 179.9(3) . . . . ?
C3 C2 C7 C9 125.5(3) . . . . ?
C1 C2 C7 C9 -55.4(4) . . . . ?
C3 C2 C7 C8 5.6(4) . . . . ?
C1 C2 C7 C8 -175.3(3) . . . . ?
C3 C2 C7 C10 -113.2(3) . . . . ?
C1 C2 C7 C10 65.9(3) . . . . ?
C5 C6 C12 N1 -136.6(3) . . . . ?
C1 C6 C12 N1 46.1(4) . . . . ?
C13 N1 C12 C6 61.1(4) . . . . ?
Mo1 N1 C12 C6 -69.5(3) . . . . ?
C12 N1 C13 C14 -103.5(3) . . . . ?
Mo1 N1 C13 C14 23.8(3) . . . . ?
C15 N2 C14 C13 -89.4(3) . . . . ?
Mo1 N2 C14 C13 42.7(3) . . . . ?
N1 C13 C14 N2 -43.9(4) . . . . ?
C14 N2 C15 C16 68.8(3) . . . . ?
Mo1 N2 C15 C16 -61.9(3) . . . . ?
N2 C15 C16 C17 -126.3(3) . . . . ?
N2 C15 C16 C21 56.3(4) . . . . ?
C21 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C17 C18 -175.6(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C16 C17 C18 C26 -179.7(3) . . . . ?
C17 C18 C19 C20 -2.5(4) . . . . ?
C26 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C18 C19 C20 C22 178.5(2) . . . . ?
Mo1 O4 C21 C16 -43.0(4) . . . . ?
Mo1 O4 C21 C20 137.7(2) . . . . ?
C17 C16 C21 O4 176.8(2) . . . . ?
C15 C16 C21 O4 -5.7(4) . . . . ?
C17 C16 C21 C20 -3.8(4) . . . . ?
C15 C16 C21 C20 173.6(2) . . . . ?
C19 C20 C21 O4 -178.0(2) . . . . ?
C22 C20 C21 O4 4.0(4) . . . . ?
C19 C20 C21 C16 2.7(4) . . . . ?
C22 C20 C21 C16 -175.3(2) . . . . ?
C19 C20 C22 C23 -121.7(3) . . . . ?
C21 C20 C22 C23 56.1(3) . . . . ?
C19 C20 C22 C24 -2.1(4) . . . . ?
C21 C20 C22 C24 175.8(3) . . . . ?
C19 C20 C22 C25 117.8(3) . . . . ?
C21 C20 C22 C25 -64.4(3) . . . . ?

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
N1 H1N O1 0.96(3) 2.59(3) 3.194(3) 121(2) 6_556

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.162
