# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mkh-36
_database_code_depnum_ccdc_archive 'CCDC 1528786'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_date             2015-04-14T17:33:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C69 H93 Mo3 N3 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C77 H105 Mo3 N7 O12'
_chemical_formula_weight         1608.49
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2838(6)
_cell_length_b                   17.5789(6)
_cell_length_c                   17.7316(9)
_cell_angle_alpha                96.555(2)
_cell_angle_beta                 114.126(2)
_cell_angle_gamma                112.706(2)
_cell_volume                     4044.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.026515
_diffrn_orient_matrix_ub_12      0.062203
_diffrn_orient_matrix_ub_13      0.032249
_diffrn_orient_matrix_ub_21      0.070501
_diffrn_orient_matrix_ub_22      0.00683
_diffrn_orient_matrix_ub_23      0.032054
_diffrn_orient_matrix_ub_31      0.01376
_diffrn_orient_matrix_ub_32      0.018156
_diffrn_orient_matrix_ub_33      -0.04686
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_number            32286
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_number_total             15660
_reflns_number_gt                12667
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0021P)²+6.4155P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15660
_refine_ls_number_parameters     914
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.68538(2) 0.23765(2) 0.24135(2) 0.02115(7) Uani 1 1 d . . . . .
Mo2 Mo 0.52080(2) 0.28392(2) 0.03657(2) 0.02080(7) Uani 1 1 d . . . . .
Mo3 Mo 0.72776(2) 0.47476(2) 0.25610(2) 0.02115(7) Uani 1 1 d . . . . .
O1 O 0.59785(15) 0.22778(13) 0.13735(13) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.67213(17) 0.13630(13) 0.23801(14) 0.0301(5) Uani 1 1 d . . . . .
O3 O 0.80950(15) 0.28203(13) 0.23385(13) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.60841(16) 0.24075(13) 0.29873(13) 0.0268(5) Uani 1 1 d . . . . .
O21 O 0.60589(15) 0.38498(12) 0.11809(13) 0.0225(4) Uani 1 1 d . . . . .
O22 O 0.45029(16) 0.30298(13) -0.05291(14) 0.0300(5) Uani 1 1 d . . . . .
O23 O 0.61125(16) 0.26988(13) -0.00111(13) 0.0255(5) Uani 1 1 d . . . . .
O24 O 0.42283(15) 0.24419(12) 0.07566(14) 0.0260(5) Uani 1 1 d . . . . .
O31 O 0.73431(15) 0.38246(12) 0.27816(13) 0.0238(5) Uani 1 1 d . . . . .
O32 O 0.81619(16) 0.56054(13) 0.34981(14) 0.0293(5) Uani 1 1 d . . . . .
O33 O 0.80854(15) 0.49979(12) 0.19823(14) 0.0246(5) Uani 1 1 d . . . . .
O34 O 0.60833(15) 0.45688(13) 0.26392(14) 0.0253(5) Uani 1 1 d . . . . .
N1 N 0.8398(3) 0.1845(2) 0.5184(3) 0.0648(11) Uani 1 1 d . . . . .
N2 N 0.2315(3) 0.0443(3) -0.2098(3) 0.0725(13) Uani 1 1 d . . . . .
N3 N 0.7430(3) 0.7493(2) 0.2783(2) 0.0551(9) Uani 1 1 d . . . . .
N4 N 0.8485(6) 0.9714(4) 0.5302(5) 0.130(2) Uani 1 1 d . . . . .
N8 N 0.80473(18) 0.29140(16) 0.38844(16) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.8120 0.2411 0.4056 0.027 Uiso 1 1 calc R U . . .
N28 N 0.42738(19) 0.13531(15) -0.03421(17) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.3745 0.1262 -0.0940 0.029 Uiso 1 1 calc R U . . .
N38 N 0.67459(19) 0.56327(16) 0.18679(16) 0.0240(6) Uani 1 1 d . . . . .
H38 H 0.7174 0.6230 0.2307 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8993(2) 0.28063(18) 0.2798(2) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.9375(2) 0.24181(19) 0.2378(2) 0.0243(7) Uani 1 1 d . . . . .
C3 C 1.0350(2) 0.25124(19) 0.2918(2) 0.0269(7) Uani 1 1 d . . . . .
H3 H 1.0634 0.2272 0.2650 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0924(2) 0.29319(19) 0.3812(2) 0.0258(7) Uani 1 1 d . . . . .
C5 C 1.0495(2) 0.32775(19) 0.4200(2) 0.0245(7) Uani 1 1 d . . . . .
H5 H 1.0859 0.3557 0.4814 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9543(2) 0.32165(18) 0.3700(2) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.9091(2) 0.35946(19) 0.4123(2) 0.0238(6) Uani 1 1 d . . . . .
H7A H 0.9536 0.3815 0.4765 0.029 Uiso 1 1 calc R U . . .
H7B H 0.9048 0.4090 0.3926 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7599(2) 0.3198(2) 0.4357(2) 0.0252(7) Uani 1 1 d . . . . .
H9A H 0.7676 0.3782 0.4338 0.030 Uiso 1 1 calc R U . . .
H9B H 0.7942 0.3228 0.4975 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6472(2) 0.2524(2) 0.3896(2) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.6407 0.1960 0.3998 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5907(2) 0.2825(2) 0.4239(2) 0.0269(7) Uani 1 1 d . . . . .
C12 C 0.5817(3) 0.2598(2) 0.4942(2) 0.0349(8) Uani 1 1 d . . . . .
H12 H 0.6045 0.2204 0.5155 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5398(3) 0.2944(3) 0.5328(2) 0.0441(9) Uani 1 1 d . . . . .
H13 H 0.5353 0.2800 0.5815 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5045(3) 0.3503(3) 0.5004(3) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.4758 0.3741 0.5270 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5108(3) 0.3714(2) 0.4295(2) 0.0393(9) Uani 1 1 d . . . . .
H15 H 0.4850 0.4087 0.4066 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5546(2) 0.3383(2) 0.3921(2) 0.0317(7) Uani 1 1 d . . . . .
H16 H 0.5601 0.3539 0.3441 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8843(3) 0.1970(2) 0.1389(2) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.7673(3) 0.1514(3) 0.0940(3) 0.0630(14) Uani 1 1 d . . . . .
H18A H 0.7386 0.1143 0.0345 0.094 Uiso 1 1 calc R U . . .
H18B H 0.7440 0.1952 0.0917 0.094 Uiso 1 1 calc R U . . .
H18C H 0.7444 0.1155 0.1270 0.094 Uiso 1 1 calc R U . . .
C19 C 0.9188(5) 0.2658(3) 0.0979(3) 0.087(2) Uani 1 1 d . . . . .
H19A H 0.9937 0.2959 0.1262 0.131 Uiso 1 1 calc R U . . .
H19B H 0.8951 0.3080 0.1057 0.131 Uiso 1 1 calc R U . . .
H19C H 0.8898 0.2378 0.0355 0.131 Uiso 1 1 calc R U . . .
C20 C 0.9126(3) 0.1279(3) 0.1178(3) 0.0553(11) Uani 1 1 d . . . . .
H20A H 0.8969 0.0857 0.1481 0.083 Uiso 1 1 calc R U . . .
H20B H 0.9860 0.1554 0.1369 0.083 Uiso 1 1 calc R U . . .
H20C H 0.8733 0.0978 0.0546 0.083 Uiso 1 1 calc R U . . .
C21 C 1.1993(2) 0.3043(2) 0.4374(2) 0.0309(7) Uani 1 1 d . . . . .
C22 C 1.2273(3) 0.2526(2) 0.3857(2) 0.0396(9) Uani 1 1 d . . . . .
H22A H 1.1753 0.1910 0.3608 0.059 Uiso 1 1 calc R U . . .
H22B H 1.2942 0.2581 0.4246 0.059 Uiso 1 1 calc R U . . .
H22C H 1.2304 0.2755 0.3385 0.059 Uiso 1 1 calc R U . . .
C23 C 1.2772(3) 0.4020(2) 0.4709(3) 0.0429(9) Uani 1 1 d . . . . .
H23A H 1.2758 0.4218 0.4212 0.064 Uiso 1 1 calc R U . . .
H23B H 1.3460 0.4108 0.5092 0.064 Uiso 1 1 calc R U . . .
H23C H 1.2592 0.4353 0.5037 0.064 Uiso 1 1 calc R U . . .
C24 C 1.2060(3) 0.2735(2) 0.5159(2) 0.0398(9) Uani 1 1 d . . . . .
H24A H 1.1932 0.3088 0.5522 0.060 Uiso 1 1 calc R U . . .
H24B H 1.2744 0.2798 0.5504 0.060 Uiso 1 1 calc R U . . .
H24C H 1.1546 0.2122 0.4955 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9214(3) 0.1997(2) 0.5647(3) 0.0432(9) Uani 1 1 d . . . . .
C26 C 1.0252(3) 0.2198(3) 0.6226(3) 0.0496(10) Uani 1 1 d . . . . .
H26A H 1.0725 0.2699 0.6157 0.074 Uiso 1 1 calc R U . . .
H26B H 1.0347 0.1694 0.6084 0.074 Uiso 1 1 calc R U . . .
H26C H 1.0391 0.2339 0.6831 0.074 Uiso 1 1 calc R U . . .
C27 C 0.7890(6) 0.9626(4) 0.5529(4) 0.0844(18) Uani 1 1 d . . . . .
C28 C 0.7189(5) 0.9550(4) 0.5840(4) 0.0938(19) Uani 1 1 d . . . . .
H28A H 0.7509 0.9595 0.6458 0.141 Uiso 1 1 calc R U . . .
H28B H 0.6570 0.8984 0.5503 0.141 Uiso 1 1 calc R U . . .
H28C H 0.7007 1.0018 0.5773 0.141 Uiso 1 1 calc R U . . .
C31 C 0.5940(2) 0.21858(19) -0.07521(19) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.6398(2) 0.25589(19) -0.1233(2) 0.0235(6) Uani 1 1 d . . . . .
C33 C 0.6193(2) 0.19746(19) -0.1976(2) 0.0256(7) Uani 1 1 d . . . . .
H33 H 0.6498 0.2207 -0.2310 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5574(2) 0.10785(19) -0.2256(2) 0.0251(7) Uani 1 1 d . . . . .
C35 C 0.5132(2) 0.07452(19) -0.1756(2) 0.0261(7) Uani 1 1 d . . . . .
H35 H 0.4698 0.0136 -0.1932 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5316(2) 0.12859(18) -0.1011(2) 0.0230(6) Uani 1 1 d . . . . .
C37 C 0.4851(2) 0.09192(19) -0.0463(2) 0.0261(7) Uani 1 1 d . . . . .
H37A H 0.4386 0.0285 -0.0755 0.031 Uiso 1 1 calc R U . . .
H37B H 0.5402 0.1008 0.0114 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3713(2) 0.09713(19) 0.0114(2) 0.0263(7) Uani 1 1 d . . . . .
H39A H 0.4169 0.0912 0.0654 0.032 Uiso 1 1 calc R U . . .
H39B H 0.3122 0.0389 -0.0267 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3350(2) 0.16004(19) 0.0331(2) 0.0254(7) Uani 1 1 d . . . . .
H40 H 0.2835 0.1601 -0.0225 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2881(2) 0.13932(18) 0.0913(2) 0.0248(7) Uani 1 1 d . . . . .
C42 C 0.1824(2) 0.09062(19) 0.0539(2) 0.0276(7) Uani 1 1 d . . . . .
H42 H 0.1404 0.0686 -0.0078 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1379(3) 0.0741(2) 0.1067(2) 0.0320(8) Uani 1 1 d . . . . .
H43 H 0.0657 0.0411 0.0810 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1986(3) 0.10555(19) 0.1961(2) 0.0317(8) Uani 1 1 d . . . . .
H44 H 0.1682 0.0946 0.2321 0.038 Uiso 1 1 calc R U . . .
C45 C 0.3036(3) 0.1529(2) 0.2335(2) 0.0339(8) Uani 1 1 d . . . . .
H45 H 0.3454 0.1743 0.2952 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3482(2) 0.1693(2) 0.1811(2) 0.0312(8) Uani 1 1 d . . . . .
H46 H 0.4206 0.2014 0.2071 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7049(2) 0.35526(19) -0.0977(2) 0.0278(7) Uani 1 1 d . . . . .
C48 C 0.7516(3) 0.3781(2) -0.1572(2) 0.0355(8) Uani 1 1 d . . . . .
H48A H 0.7954 0.3511 -0.1521 0.053 Uiso 1 1 calc R U . . .
H48B H 0.7925 0.4415 -0.1396 0.053 Uiso 1 1 calc R U . . .
H48C H 0.6966 0.3562 -0.2179 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7938(3) 0.3945(2) -0.0041(2) 0.0382(9) Uani 1 1 d . . . . .
H49A H 0.7671 0.3826 0.0362 0.057 Uiso 1 1 calc R U . . .
H49B H 0.8328 0.4576 0.0098 0.057 Uiso 1 1 calc R U . . .
H49C H 0.8387 0.3685 0.0018 0.057 Uiso 1 1 calc R U . . .
C50 C 0.6362(3) 0.3984(2) -0.1082(2) 0.0355(8) Uani 1 1 d . . . . .
H50A H 0.5801 0.3740 -0.1687 0.053 Uiso 1 1 calc R U . . .
H50B H 0.6769 0.4613 -0.0937 0.053 Uiso 1 1 calc R U . . .
H50C H 0.6080 0.3871 -0.0688 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5333(3) 0.0455(2) -0.3086(2) 0.0303(7) Uani 1 1 d . . . . .
C52 C 0.5847(3) 0.0940(2) -0.3569(2) 0.0436(9) Uani 1 1 d . . . . .
H52A H 0.6593 0.1228 -0.3195 0.065 Uiso 1 1 calc R U . . .
H52B H 0.5630 0.1378 -0.3709 0.065 Uiso 1 1 calc R U . . .
H52C H 0.5647 0.0524 -0.4109 0.065 Uiso 1 1 calc R U . . .
C53 C 0.4172(3) -0.0040(2) -0.3711(2) 0.0377(8) Uani 1 1 d . . . . .
H53A H 0.4020 -0.0441 -0.4239 0.057 Uiso 1 1 calc R U . . .
H53B H 0.3923 0.0376 -0.3871 0.057 Uiso 1 1 calc R U . . .
H53C H 0.3830 -0.0371 -0.3423 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5715(3) -0.0198(2) -0.2844(2) 0.0383(8) Uani 1 1 d . . . . .
H54A H 0.5565 -0.0596 -0.3374 0.058 Uiso 1 1 calc R U . . .
H54B H 0.5370 -0.0532 -0.2560 0.058 Uiso 1 1 calc R U . . .
H54C H 0.6456 0.0116 -0.2443 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1808(4) -0.0090(3) -0.2739(3) 0.0614(13) Uani 1 1 d . . . . .
C56 C 0.1191(6) -0.0783(3) -0.3570(4) 0.117(3) Uani 1 1 d . . . . .
H56A H 0.1625 -0.0798 -0.3818 0.176 Uiso 1 1 calc R U . . .
H56B H 0.0650 -0.0677 -0.3970 0.176 Uiso 1 1 calc R U . . .
H56C H 0.0881 -0.1342 -0.3483 0.176 Uiso 1 1 calc R U . . .
C61 C 0.8598(2) 0.57578(19) 0.1866(2) 0.0252(7) Uani 1 1 d . . . . .
C62 C 0.9662(2) 0.6139(2) 0.2195(2) 0.0264(7) Uani 1 1 d . . . . .
C63 C 1.0102(3) 0.6905(2) 0.2013(2) 0.0337(8) Uani 1 1 d . . . . .
H63 H 1.0817 0.7172 0.2215 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9559(3) 0.7296(2) 0.1557(2) 0.0359(8) Uani 1 1 d . . . . .
C65 C 0.8512(3) 0.6898(2) 0.1260(2) 0.0316(8) Uani 1 1 d . . . . .
H65 H 0.8121 0.7155 0.0950 0.038 Uiso 1 1 calc R U . . .
C66 C 0.8027(2) 0.6133(2) 0.1407(2) 0.0258(7) Uani 1 1 d . . . . .
C67 C 0.6900(2) 0.5714(2) 0.1104(2) 0.0253(7) Uani 1 1 d . . . . .
H67A H 0.6608 0.6073 0.0826 0.030 Uiso 1 1 calc R U . . .
H67B H 0.6545 0.5130 0.0668 0.030 Uiso 1 1 calc R U . . .
C69 C 0.5683(2) 0.5356(2) 0.1683(2) 0.0269(7) Uani 1 1 d . . . . .
H69A H 0.5192 0.4834 0.1156 0.032 Uiso 1 1 calc R U . . .
H69B H 0.5505 0.5829 0.1591 0.032 Uiso 1 1 calc R U . . .
C70 C 0.5667(2) 0.51488(19) 0.2492(2) 0.0252(7) Uani 1 1 d . . . . .
H70 H 0.6129 0.5699 0.3001 0.030 Uiso 1 1 calc R U . . .
C71 C 0.4620(2) 0.4749(2) 0.2419(2) 0.0265(7) Uani 1 1 d . . . . .
C72 C 0.4372(3) 0.5233(2) 0.2877(2) 0.0300(7) Uani 1 1 d . . . . .
H72 H 0.4864 0.5817 0.3239 0.036 Uiso 1 1 calc R U . . .
C73 C 0.3410(3) 0.4873(2) 0.2811(2) 0.0355(8) Uani 1 1 d . . . . .
H73 H 0.3244 0.5212 0.3121 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2697(3) 0.4021(2) 0.2292(2) 0.0401(9) Uani 1 1 d . . . . .
H74 H 0.2038 0.3774 0.2241 0.048 Uiso 1 1 calc R U . . .
C75 C 0.2945(3) 0.3526(2) 0.1845(3) 0.0412(9) Uani 1 1 d . . . . .
H75 H 0.2461 0.2936 0.1499 0.049 Uiso 1 1 calc R U . . .
C76 C 0.3900(3) 0.3891(2) 0.1901(2) 0.0344(8) Uani 1 1 d . . . . .
H76 H 0.4062 0.3554 0.1585 0.041 Uiso 1 1 calc R U . . .
C77 C 1.0319(2) 0.5739(2) 0.2694(2) 0.0297(7) Uani 1 1 d . . . . .
C78 C 1.1473(2) 0.6358(2) 0.3106(2) 0.0379(8) Uani 1 1 d . . . . .
H78A H 1.1860 0.6079 0.3419 0.057 Uiso 1 1 calc R U . . .
H78B H 1.1660 0.6899 0.3515 0.057 Uiso 1 1 calc R U . . .
H78C H 1.1635 0.6492 0.2646 0.057 Uiso 1 1 calc R U . . .
C79 C 1.0047(3) 0.4894(3) 0.2078(3) 0.0580(12) Uani 1 1 d . . . . .
H79A H 0.9316 0.4489 0.1822 0.087 Uiso 1 1 calc R U . . .
H79B H 1.0451 0.4632 0.2403 0.087 Uiso 1 1 calc R U . . .
H79C H 1.0200 0.5018 0.1611 0.087 Uiso 1 1 calc R U . . .
C80 C 1.0138(3) 0.5539(2) 0.3454(2) 0.0374(9) Uani 1 1 d . . . . .
H80A H 0.9435 0.5075 0.3220 0.056 Uiso 1 1 calc R U . . .
H80B H 1.0244 0.6065 0.3824 0.056 Uiso 1 1 calc R U . . .
H80C H 1.0620 0.5350 0.3803 0.056 Uiso 1 1 calc R U . . .
C81 C 1.0068(3) 0.8150(3) 0.1388(3) 0.0465(10) Uani 1 1 d . . . . .
C82 C 0.9576(3) 0.7987(3) 0.0411(3) 0.0557(12) Uani 1 1 d . . . . .
H82A H 0.9899 0.8526 0.0297 0.084 Uiso 1 1 calc R U . . .
H82B H 0.8843 0.7797 0.0167 0.084 Uiso 1 1 calc R U . . .
H82C H 0.9669 0.7534 0.0136 0.084 Uiso 1 1 calc R U . . .
C83 C 1.1216(3) 0.8506(3) 0.1775(4) 0.0766(17) Uani 1 1 d . . . . .
H83A H 1.1530 0.8594 0.2403 0.115 Uiso 1 1 calc R U . . .
H83B H 1.1508 0.9063 0.1678 0.115 Uiso 1 1 calc R U . . .
H83C H 1.1350 0.8090 0.1493 0.115 Uiso 1 1 calc R U . . .
C84 C 0.9882(3) 0.8852(2) 0.1800(3) 0.0557(12) Uani 1 1 d . . . . .
H84A H 1.0206 0.8974 0.2434 0.083 Uiso 1 1 calc R U . . .
H84B H 0.9144 0.8637 0.1556 0.083 Uiso 1 1 calc R U . . .
H84C H 1.0178 0.9387 0.1670 0.083 Uiso 1 1 calc R U . . .
C85 C 0.6944(3) 0.7794(2) 0.2826(2) 0.0386(9) Uani 1 1 d . . . . .
C86 C 0.6320(4) 0.8173(3) 0.2886(3) 0.0619(12) Uani 1 1 d . . . . .
H86A H 0.5894 0.7836 0.3113 0.093 Uiso 1 1 calc R U . . .
H86B H 0.5879 0.8165 0.2305 0.093 Uiso 1 1 calc R U . . .
H86C H 0.6762 0.8776 0.3280 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.701(2) . ?
Mo1 O1 1.746(2) . ?
Mo1 O4 1.921(2) . ?
Mo1 O3 1.933(2) . ?
Mo1 O31 2.274(2) . ?
Mo1 N8 2.313(2) . ?
Mo2 O22 1.696(2) . ?
Mo2 O21 1.7439(19) . ?
Mo2 O24 1.915(2) . ?
Mo2 O23 1.930(2) . ?
Mo2 O1 2.295(2) . ?
Mo2 N28 2.310(2) . ?
Mo3 O32 1.704(2) . ?
Mo3 O31 1.744(2) . ?
Mo3 O34 1.913(2) . ?
Mo3 O33 1.933(2) . ?
Mo3 O21 2.269(2) . ?
Mo3 N38 2.300(2) . ?
O3 C1 1.365(4) . ?
O4 C10 1.426(4) . ?
O23 C31 1.360(4) . ?
O24 C40 1.426(3) . ?
O33 C61 1.366(3) . ?
O34 C70 1.420(4) . ?
N1 C25 1.137(5) . ?
N2 C55 1.115(5) . ?
N3 C85 1.130(5) . ?
N4 C27 1.160(8) . ?
N8 C9 1.473(4) . ?
N8 C7 1.491(4) . ?
N8 H8 1.0000 . ?
N28 C37 1.481(4) . ?
N28 C39 1.482(4) . ?
N28 H28 1.0000 . ?
N38 C69 1.479(4) . ?
N38 C67 1.486(4) . ?
N38 H38 1.0000 . ?
C1 C6 1.396(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.407(4) . ?
C2 C17 1.537(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C21 1.529(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.500(4) . ?
C10 H10 1.0000 . ?
C11 C16 1.388(5) . ?
C11 C12 1.398(4) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.516(5) . ?
C17 C19 1.523(5) . ?
C17 C18 1.530(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.528(5) . ?
C21 C22 1.532(5) . ?
C21 C23 1.543(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.440(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.427(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.399(4) . ?
C31 C32 1.409(4) . ?
C32 C33 1.404(4) . ?
C32 C47 1.542(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(4) . ?
C34 C51 1.532(4) . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.521(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(4) . ?
C40 H40 1.0000 . ?
C41 C46 1.380(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.527(5) . ?
C47 C48 1.540(4) . ?
C47 C50 1.541(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.528(5) . ?
C51 C53 1.535(5) . ?
C51 C52 1.536(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.448(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C66 1.394(4) . ?
C61 C62 1.407(4) . ?
C62 C63 1.405(4) . ?
C62 C77 1.540(5) . ?
C63 C64 1.385(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(5) . ?
C64 C81 1.541(4) . ?
C65 C66 1.389(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.504(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C69 C70 1.527(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.514(4) . ?
C70 H70 1.0000 . ?
C71 C72 1.386(5) . ?
C71 C76 1.390(4) . ?
C72 C73 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C79 1.524(5) . ?
C77 C78 1.538(4) . ?
C77 C80 1.543(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.517(6) . ?
C81 C83 1.519(5) . ?
C81 C84 1.552(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.444(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 106.47(10) . . ?
O2 Mo1 O4 98.40(10) . . ?
O1 Mo1 O4 98.11(9) . . ?
O2 Mo1 O3 96.07(10) . . ?
O1 Mo1 O3 100.22(9) . . ?
O4 Mo1 O3 152.33(9) . . ?
O2 Mo1 O31 166.40(9) . . ?
O1 Mo1 O31 87.08(8) . . ?
O4 Mo1 O31 80.48(8) . . ?
O3 Mo1 O31 79.94(8) . . ?
O2 Mo1 N8 90.40(10) . . ?
O1 Mo1 N8 162.84(9) . . ?
O4 Mo1 N8 75.84(9) . . ?
O3 Mo1 N8 80.61(8) . . ?
O31 Mo1 N8 76.14(8) . . ?
O22 Mo2 O21 106.45(10) . . ?
O22 Mo2 O24 98.28(10) . . ?
O21 Mo2 O24 97.87(9) . . ?
O22 Mo2 O23 96.86(10) . . ?
O21 Mo2 O23 99.53(9) . . ?
O24 Mo2 O23 152.63(9) . . ?
O22 Mo2 O1 167.53(9) . . ?
O21 Mo2 O1 85.94(8) . . ?
O24 Mo2 O1 81.01(8) . . ?
O23 Mo2 O1 79.33(8) . . ?
O22 Mo2 N28 91.45(10) . . ?
O21 Mo2 N28 161.80(9) . . ?
O24 Mo2 N28 75.85(9) . . ?
O23 Mo2 N28 81.11(9) . . ?
O1 Mo2 N28 76.26(8) . . ?
O32 Mo3 O31 106.93(10) . . ?
O32 Mo3 O34 98.15(10) . . ?
O31 Mo3 O34 98.68(9) . . ?
O32 Mo3 O33 96.17(10) . . ?
O31 Mo3 O33 99.30(9) . . ?
O34 Mo3 O33 152.61(9) . . ?
O32 Mo3 O21 166.69(9) . . ?
O31 Mo3 O21 86.30(8) . . ?
O34 Mo3 O21 80.78(8) . . ?
O33 Mo3 O21 79.94(8) . . ?
O32 Mo3 N38 91.10(10) . . ?
O31 Mo3 N38 161.78(9) . . ?
O34 Mo3 N38 75.64(8) . . ?
O33 Mo3 N38 80.87(9) . . ?
O21 Mo3 N38 75.75(8) . . ?
Mo1 O1 Mo2 152.56(11) . . ?
C1 O3 Mo1 131.32(17) . . ?
C10 O4 Mo1 122.59(18) . . ?
Mo2 O21 Mo3 154.48(11) . . ?
C31 O23 Mo2 132.71(19) . . ?
C40 O24 Mo2 122.46(19) . . ?
Mo3 O31 Mo1 153.35(12) . . ?
C61 O33 Mo3 130.23(19) . . ?
C70 O34 Mo3 122.25(17) . . ?
C9 N8 C7 113.4(2) . . ?
C9 N8 Mo1 107.11(17) . . ?
C7 N8 Mo1 115.19(18) . . ?
C9 N8 H8 106.9 . . ?
C7 N8 H8 106.9 . . ?
Mo1 N8 H8 106.9 . . ?
C37 N28 C39 113.7(2) . . ?
C37 N28 Mo2 116.14(17) . . ?
C39 N28 Mo2 106.84(18) . . ?
C37 N28 H28 106.5 . . ?
C39 N28 H28 106.5 . . ?
Mo2 N28 H28 106.5 . . ?
C69 N38 C67 114.5(2) . . ?
C69 N38 Mo3 107.54(17) . . ?
C67 N38 Mo3 115.55(19) . . ?
C69 N38 H38 106.2 . . ?
C67 N38 H38 106.2 . . ?
Mo3 N38 H38 106.2 . . ?
O3 C1 C6 117.5(3) . . ?
O3 C1 C2 121.7(3) . . ?
C6 C1 C2 120.9(3) . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 C17 119.0(3) . . ?
C1 C2 C17 124.9(3) . . ?
C4 C3 C2 124.5(3) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C21 123.1(3) . . ?
C5 C4 C21 119.6(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 119.0(3) . . ?
N8 C7 C6 109.9(2) . . ?
N8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N8 C9 C10 106.3(2) . . ?
N8 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
N8 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O4 C10 C11 111.6(3) . . ?
O4 C10 C9 106.7(2) . . ?
C11 C10 C9 110.5(3) . . ?
O4 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C10 121.4(3) . . ?
C12 C11 C10 119.3(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C20 C17 C19 108.0(4) . . ?
C20 C17 C18 106.1(3) . . ?
C19 C17 C18 108.4(4) . . ?
C20 C17 C2 112.0(3) . . ?
C19 C17 C2 108.2(3) . . ?
C18 C17 C2 113.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 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 . . ?
C24 C21 C4 110.6(3) . . ?
C24 C21 C22 108.3(3) . . ?
C4 C21 C22 111.8(3) . . ?
C24 C21 C23 108.7(3) . . ?
C4 C21 C23 108.2(3) . . ?
C22 C21 C23 109.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 179.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 177.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O23 C31 C36 118.5(3) . . ?
O23 C31 C32 120.2(3) . . ?
C36 C31 C32 121.3(3) . . ?
C33 C32 C31 116.0(3) . . ?
C33 C32 C47 122.2(3) . . ?
C31 C32 C47 121.8(3) . . ?
C34 C33 C32 124.3(3) . . ?
C34 C33 H33 117.8 . . ?
C32 C33 H33 117.8 . . ?
C33 C34 C35 117.2(3) . . ?
C33 C34 C51 123.5(3) . . ?
C35 C34 C51 119.4(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 C37 120.9(3) . . ?
C31 C36 C37 119.0(3) . . ?
N28 C37 C36 110.6(2) . . ?
N28 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
N28 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N28 C39 C40 105.8(2) . . ?
N28 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
N28 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
O24 C40 C41 109.6(2) . . ?
O24 C40 C39 106.2(2) . . ?
C41 C40 C39 114.2(2) . . ?
O24 C40 H40 108.9 . . ?
C41 C40 H40 108.9 . . ?
C39 C40 H40 108.9 . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 C40 121.2(3) . . ?
C42 C41 C40 119.6(3) . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C49 C47 C48 106.9(3) . . ?
C49 C47 C50 109.6(3) . . ?
C48 C47 C50 107.8(3) . . ?
C49 C47 C32 112.0(3) . . ?
C48 C47 C32 111.2(3) . . ?
C50 C47 C32 109.3(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C34 109.3(3) . . ?
C54 C51 C53 109.2(3) . . ?
C34 C51 C53 109.8(3) . . ?
C54 C51 C52 108.4(3) . . ?
C34 C51 C52 112.0(3) . . ?
C53 C51 C52 108.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C55 C56 177.4(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O33 C61 C66 117.5(3) . . ?
O33 C61 C62 120.9(3) . . ?
C66 C61 C62 121.6(3) . . ?
C63 C62 C61 115.9(3) . . ?
C63 C62 C77 120.8(3) . . ?
C61 C62 C77 123.3(3) . . ?
C64 C63 C62 124.1(3) . . ?
C64 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C63 C64 C65 117.5(3) . . ?
C63 C64 C81 123.0(3) . . ?
C65 C64 C81 119.5(3) . . ?
C66 C65 C64 121.3(3) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 119.6(3) . . ?
C65 C66 C67 121.3(3) . . ?
C61 C66 C67 119.1(3) . . ?
N38 C67 C66 109.1(2) . . ?
N38 C67 H67A 109.9 . . ?
C66 C67 H67A 109.9 . . ?
N38 C67 H67B 109.9 . . ?
C66 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
N38 C69 C70 104.9(2) . . ?
N38 C69 H69A 110.8 . . ?
C70 C69 H69A 110.8 . . ?
N38 C69 H69B 110.8 . . ?
C70 C69 H69B 110.8 . . ?
H69A C69 H69B 108.8 . . ?
O34 C70 C71 110.0(2) . . ?
O34 C70 C69 106.0(3) . . ?
C71 C70 C69 115.0(3) . . ?
O34 C70 H70 108.6 . . ?
C71 C70 H70 108.6 . . ?
C69 C70 H70 108.6 . . ?
C72 C71 C76 119.2(3) . . ?
C72 C71 C70 120.3(3) . . ?
C76 C71 C70 120.5(3) . . ?
C71 C72 C73 120.7(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 119.7(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.0(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C79 C77 C78 108.7(3) . . ?
C79 C77 C62 109.8(3) . . ?
C78 C77 C62 112.4(3) . . ?
C79 C77 C80 108.7(3) . . ?
C78 C77 C80 106.1(3) . . ?
C62 C77 C80 111.0(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C83 109.5(4) . . ?
C82 C81 C64 108.9(3) . . ?
C83 C81 C64 112.6(3) . . ?
C82 C81 C84 108.2(3) . . ?
C83 C81 C84 108.1(4) . . ?
C64 C81 C84 109.5(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N3 C85 C86 179.4(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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 O1 Mo2 -179.2(2) . . . . ?
O4 Mo1 O1 Mo2 79.5(2) . . . . ?
O3 Mo1 O1 Mo2 -79.7(3) . . . . ?
O31 Mo1 O1 Mo2 -0.5(2) . . . . ?
N8 Mo1 O1 Mo2 11.6(5) . . . . ?
O22 Mo2 O21 Mo3 173.0(3) . . . . ?
O24 Mo2 O21 Mo3 71.9(3) . . . . ?
O23 Mo2 O21 Mo3 -86.8(3) . . . . ?
O1 Mo2 O21 Mo3 -8.4(3) . . . . ?
N28 Mo2 O21 Mo3 3.7(5) . . . . ?
O32 Mo3 O31 Mo1 179.9(2) . . . . ?
O34 Mo3 O31 Mo1 78.6(3) . . . . ?
O33 Mo3 O31 Mo1 -80.7(3) . . . . ?
O21 Mo3 O31 Mo1 -1.5(3) . . . . ?
N38 Mo3 O31 Mo1 8.4(5) . . . . ?
Mo1 O3 C1 C6 -60.0(3) . . . . ?
Mo1 O3 C1 C2 122.1(3) . . . . ?
O3 C1 C2 C3 174.8(2) . . . . ?
C6 C1 C2 C3 -3.1(4) . . . . ?
O3 C1 C2 C17 -0.7(4) . . . . ?
C6 C1 C2 C17 -178.6(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C17 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C4 C21 -178.4(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C21 C4 C5 C6 177.4(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
O3 C1 C6 C5 -175.7(2) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
O3 C1 C6 C7 4.0(4) . . . . ?
C2 C1 C6 C7 -178.0(3) . . . . ?
C9 N8 C7 C6 172.9(2) . . . . ?
Mo1 N8 C7 C6 -63.2(3) . . . . ?
C5 C6 C7 N8 -125.9(3) . . . . ?
C1 C6 C7 N8 54.4(3) . . . . ?
C7 N8 C9 C10 167.4(2) . . . . ?
Mo1 N8 C9 C10 39.2(3) . . . . ?
Mo1 O4 C10 C11 160.58(18) . . . . ?
Mo1 O4 C10 C9 39.8(3) . . . . ?
N8 C9 C10 O4 -49.6(3) . . . . ?
N8 C9 C10 C11 -171.2(2) . . . . ?
O4 C10 C11 C16 -34.9(4) . . . . ?
C9 C10 C11 C16 83.6(4) . . . . ?
O4 C10 C11 C12 150.4(3) . . . . ?
C9 C10 C11 C12 -91.0(3) . . . . ?
C16 C11 C12 C13 -1.7(5) . . . . ?
C10 C11 C12 C13 173.0(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C11 1.2(5) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C10 C11 C16 C15 -174.3(3) . . . . ?
C3 C2 C17 C20 31.5(4) . . . . ?
C1 C2 C17 C20 -153.1(3) . . . . ?
C3 C2 C17 C19 -87.5(4) . . . . ?
C1 C2 C17 C19 87.9(4) . . . . ?
C3 C2 C17 C18 151.9(3) . . . . ?
C1 C2 C17 C18 -32.7(4) . . . . ?
C3 C4 C21 C24 -129.0(3) . . . . ?
C5 C4 C21 C24 52.2(4) . . . . ?
C3 C4 C21 C22 -8.3(4) . . . . ?
C5 C4 C21 C22 172.9(3) . . . . ?
C3 C4 C21 C23 112.0(3) . . . . ?
C5 C4 C21 C23 -66.8(4) . . . . ?
Mo2 O23 C31 C36 -54.9(4) . . . . ?
Mo2 O23 C31 C32 126.2(3) . . . . ?
O23 C31 C32 C33 178.6(3) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
O23 C31 C32 C47 -3.8(5) . . . . ?
C36 C31 C32 C47 177.3(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C47 C32 C33 C34 -177.0(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C32 C33 C34 C51 178.0(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C51 C34 C35 C36 -178.9(3) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C34 C35 C36 C37 -178.8(3) . . . . ?
O23 C31 C36 C35 -179.4(3) . . . . ?
C32 C31 C36 C35 -0.6(5) . . . . ?
O23 C31 C36 C37 0.5(4) . . . . ?
C32 C31 C36 C37 179.4(3) . . . . ?
C39 N28 C37 C36 174.4(2) . . . . ?
Mo2 N28 C37 C36 -61.0(3) . . . . ?
C35 C36 C37 N28 -125.6(3) . . . . ?
C31 C36 C37 N28 54.4(4) . . . . ?
C37 N28 C39 C40 169.3(2) . . . . ?
Mo2 N28 C39 C40 39.8(3) . . . . ?
Mo2 O24 C40 C41 165.71(19) . . . . ?
Mo2 O24 C40 C39 41.9(3) . . . . ?
N28 C39 C40 O24 -51.0(3) . . . . ?
N28 C39 C40 C41 -172.0(2) . . . . ?
O24 C40 C41 C46 -33.2(4) . . . . ?
C39 C40 C41 C46 85.8(4) . . . . ?
O24 C40 C41 C42 145.5(3) . . . . ?
C39 C40 C41 C42 -95.5(3) . . . . ?
C46 C41 C42 C43 1.3(5) . . . . ?
C40 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C42 C41 C46 C45 -1.5(5) . . . . ?
C40 C41 C46 C45 177.2(3) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C33 C32 C47 C49 -125.8(3) . . . . ?
C31 C32 C47 C49 56.7(4) . . . . ?
C33 C32 C47 C48 -6.3(4) . . . . ?
C31 C32 C47 C48 176.2(3) . . . . ?
C33 C32 C47 C50 112.5(3) . . . . ?
C31 C32 C47 C50 -65.0(4) . . . . ?
C33 C34 C51 C54 119.7(3) . . . . ?
C35 C34 C51 C54 -62.2(4) . . . . ?
C33 C34 C51 C53 -120.6(3) . . . . ?
C35 C34 C51 C53 57.5(4) . . . . ?
C33 C34 C51 C52 -0.5(5) . . . . ?
C35 C34 C51 C52 177.6(3) . . . . ?
Mo3 O33 C61 C66 -60.0(4) . . . . ?
Mo3 O33 C61 C62 120.4(3) . . . . ?
O33 C61 C62 C63 178.1(3) . . . . ?
C66 C61 C62 C63 -1.5(5) . . . . ?
O33 C61 C62 C77 0.5(5) . . . . ?
C66 C61 C62 C77 -179.1(3) . . . . ?
C61 C62 C63 C64 1.4(5) . . . . ?
C77 C62 C63 C64 179.0(3) . . . . ?
C62 C63 C64 C65 -0.3(6) . . . . ?
C62 C63 C64 C81 178.3(3) . . . . ?
C63 C64 C65 C66 -0.6(5) . . . . ?
C81 C64 C65 C66 -179.3(3) . . . . ?
C64 C65 C66 C61 0.5(5) . . . . ?
C64 C65 C66 C67 178.5(3) . . . . ?
O33 C61 C66 C65 -178.9(3) . . . . ?
C62 C61 C66 C65 0.6(5) . . . . ?
O33 C61 C66 C67 3.0(4) . . . . ?
C62 C61 C66 C67 -177.5(3) . . . . ?
C69 N38 C67 C66 171.0(2) . . . . ?
Mo3 N38 C67 C66 -63.2(3) . . . . ?
C65 C66 C67 N38 -122.4(3) . . . . ?
C61 C66 C67 N38 55.6(4) . . . . ?
C67 N38 C69 C70 169.4(2) . . . . ?
Mo3 N38 C69 C70 39.5(3) . . . . ?
Mo3 O34 C70 C71 168.66(19) . . . . ?
Mo3 O34 C70 C69 43.8(3) . . . . ?
N38 C69 C70 O34 -51.6(3) . . . . ?
N38 C69 C70 C71 -173.4(2) . . . . ?
O34 C70 C71 C72 132.7(3) . . . . ?
C69 C70 C71 C72 -107.7(3) . . . . ?
O34 C70 C71 C76 -46.6(4) . . . . ?
C69 C70 C71 C76 72.9(4) . . . . ?
C76 C71 C72 C73 -1.0(5) . . . . ?
C70 C71 C72 C73 179.7(3) . . . . ?
C71 C72 C73 C74 0.7(5) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 -1.5(6) . . . . ?
C74 C75 C76 C71 1.3(5) . . . . ?
C72 C71 C76 C75 0.0(5) . . . . ?
C70 C71 C76 C75 179.3(3) . . . . ?
C63 C62 C77 C79 -109.4(4) . . . . ?
C61 C62 C77 C79 68.0(4) . . . . ?
C63 C62 C77 C78 11.7(4) . . . . ?
C61 C62 C77 C78 -170.8(3) . . . . ?
C63 C62 C77 C80 130.4(3) . . . . ?
C61 C62 C77 C80 -52.2(4) . . . . ?
C63 C64 C81 C82 121.6(4) . . . . ?
C65 C64 C81 C82 -59.8(5) . . . . ?
C63 C64 C81 C83 0.0(6) . . . . ?
C65 C64 C81 C83 178.6(4) . . . . ?
C63 C64 C81 C84 -120.2(4) . . . . ?
C65 C64 C81 C84 58.3(5) . . . . ?

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
N8 H8 N1 1.00 2.29 3.148(5) 142.7 .
N28 H28 N2 1.00 2.13 3.039(4) 150.1 .
N38 H38 N3 1.00 2.09 3.011(4) 151.6 .
C7 H7B O31 0.99 2.49 3.081(4) 117.6 .
C26 H26A O32 0.98 2.66 3.557(5) 153.1 2_766
C37 H37B O1 0.99 2.53 3.104(4) 116.9 .
C56 H56A N1 0.98 2.85 3.666(8) 141.5 2_655
C67 H67A O22 0.99 2.77 3.693(4) 156.2 2_665
C67 H67B O21 0.99 2.49 3.070(3) 117.0 .

####################################################################### 
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# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1528785'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 Mo N2 O4, 0.25(C5 H5 N)'
_chemical_formula_sum            'C29.25 H37.25 Mo N2.25 O4'
_chemical_formula_weight         580.30

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   27.9302(15)
_cell_length_b                   9.0371(4)
_cell_length_c                   24.5199(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.890(5)
_cell_angle_gamma                90
_cell_volume                     5981.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3946
_cell_measurement_theta_min      2.4060
_cell_measurement_theta_max      30.1890

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_T_min  0.98984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_number            12856
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7500
_reflns_number_gt                5815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+14.8087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7500
_refine_ls_number_parameters     349
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.65362(2) 0.23314(3) 0.76426(2) 0.01818(9) Uani 1 1 d . . . . .
O2 O 0.70362(9) 0.3482(3) 0.77320(11) 0.0293(6) Uani 1 1 d . . . . .
O1 O 0.61712(9) 0.3065(3) 0.80371(9) 0.0246(5) Uani 1 1 d . . . . .
O4 O 0.68270(9) 0.0744(3) 0.81359(9) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.61740(8) 0.2957(3) 0.68962(9) 0.0226(5) Uani 1 1 d . . . . .
N1 N 0.58582(11) 0.0457(3) 0.73993(12) 0.0263(6) Uani 1 1 d . . . . .
N8 N 0.69142(10) 0.0810(3) 0.70959(11) 0.0196(6) Uani 1 1 d . . . . .
H8 H 0.722731 0.132630 0.708090 0.023 Uiso 1 1 calc R U . . .
C10 C 0.72123(12) -0.0175(4) 0.80333(14) 0.0216(7) Uani 1 1 d . . . . .
H10 H 0.752743 0.040640 0.811664 0.026 Uiso 1 1 calc R U . . .
C11 C 0.72827(13) -0.1497(4) 0.84251(14) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.76679(14) -0.1500(4) 0.89217(15) 0.0317(8) Uani 1 1 d . . . . .
H12 H 0.789483 -0.069714 0.900060 0.038 Uiso 1 1 calc R U . . .
C13 C 0.77187(16) -0.2671(5) 0.92981(17) 0.0383(9) Uani 1 1 d . . . . .
H13 H 0.797865 -0.266095 0.963538 0.046 Uiso 1 1 calc R U . . .
C14 C 0.73937(17) -0.3850(5) 0.91857(17) 0.0389(10) Uani 1 1 d . . . . .
H14 H 0.743106 -0.464708 0.944590 0.047 Uiso 1 1 calc R U . . .
C15 C 0.70144(16) -0.3876(4) 0.86959(16) 0.0354(9) Uani 1 1 d . . . . .
H15 H 0.679247 -0.469115 0.861750 0.042 Uiso 1 1 calc R U . . .
C16 C 0.69599(15) -0.2703(4) 0.83197(15) 0.0306(8) Uani 1 1 d . . . . .
H16 H 0.669815 -0.272175 0.798422 0.037 Uiso 1 1 calc R U . . .
C9 C 0.70685(13) -0.0566(4) 0.74129(14) 0.0237(7) Uani 1 1 d . . . . .
H9A H 0.735362 -0.101089 0.730240 0.028 Uiso 1 1 calc R U . . .
H9B H 0.679279 -0.128871 0.733283 0.028 Uiso 1 1 calc R U . . .
C7 C 0.66399(13) 0.0543(4) 0.64986(14) 0.0254(7) Uani 1 1 d . . . . .
H7A H 0.633348 -0.001656 0.649042 0.030 Uiso 1 1 calc R U . . .
H7B H 0.684663 -0.007194 0.631457 0.030 Uiso 1 1 calc R U . . .
C6 C 0.65050(12) 0.1956(4) 0.61693(14) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.65806(13) 0.2079(4) 0.56312(14) 0.0283(8) Uani 1 1 d . . . . .
H5 H 0.675641 0.132009 0.549697 0.034 Uiso 1 1 calc R U . . .
C4 C 0.64039(13) 0.3290(4) 0.52848(14) 0.0265(7) Uani 1 1 d . . . . .
C21 C 0.64486(15) 0.3413(5) 0.46728(15) 0.0345(9) Uani 1 1 d . . . . .
C23 C 0.6750(2) 0.2170(6) 0.45157(17) 0.0585(15) Uani 1 1 d . . . . .
H23A H 0.707887 0.214812 0.478147 0.088 Uiso 1 1 calc R U . . .
H23B H 0.678513 0.233026 0.413255 0.088 Uiso 1 1 calc R U . . .
H23C H 0.658189 0.122516 0.453134 0.088 Uiso 1 1 calc R U . . .
C24 C 0.59313(16) 0.3446(6) 0.42673(16) 0.0446(11) Uani 1 1 d . . . . .
H24A H 0.576101 0.251098 0.429439 0.067 Uiso 1 1 calc R U . . .
H24B H 0.595988 0.357896 0.388026 0.067 Uiso 1 1 calc R U . . .
H24C H 0.574141 0.426793 0.436735 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6708(2) 0.4877(6) 0.45978(19) 0.0597(14) Uani 1 1 d . . . . .
H22A H 0.651801 0.570953 0.469068 0.090 Uiso 1 1 calc R U . . .
H22B H 0.672644 0.496629 0.420553 0.090 Uiso 1 1 calc R U . . .
H22C H 0.704273 0.488527 0.484933 0.090 Uiso 1 1 calc R U . . .
C3 C 0.61595(13) 0.4396(4) 0.55073(14) 0.0241(7) Uani 1 1 d . . . . .
H3 H 0.603488 0.522389 0.527529 0.029 Uiso 1 1 calc R U . . .
C2 C 0.60877(12) 0.4359(4) 0.60482(13) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.62660(12) 0.3105(4) 0.63802(13) 0.0196(6) Uani 1 1 d . . . . .
C17 C 0.58205(14) 0.5613(4) 0.62691(15) 0.0276(8) Uani 1 1 d . . . . .
C19 C 0.53544(15) 0.5017(5) 0.64215(19) 0.0404(10) Uani 1 1 d . . . . .
H19A H 0.512938 0.458673 0.608497 0.061 Uiso 1 1 calc R U . . .
H19B H 0.518686 0.582897 0.656261 0.061 Uiso 1 1 calc R U . . .
H19C H 0.545046 0.425556 0.671388 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5656(2) 0.6846(5) 0.58307(19) 0.0492(12) Uani 1 1 d . . . . .
H20A H 0.594623 0.726118 0.573156 0.074 Uiso 1 1 calc R U . . .
H20B H 0.548779 0.762608 0.598877 0.074 Uiso 1 1 calc R U . . .
H20C H 0.542748 0.643754 0.549188 0.074 Uiso 1 1 calc R U . . .
C18 C 0.61724(16) 0.6324(5) 0.67919(17) 0.0404(10) Uani 1 1 d . . . . .
H18A H 0.626402 0.558722 0.709426 0.061 Uiso 1 1 calc R U . . .
H18B H 0.600560 0.715841 0.692010 0.061 Uiso 1 1 calc R U . . .
H18C H 0.647145 0.667666 0.669388 0.061 Uiso 1 1 calc R U . . .
C29 C 0.54852(14) 0.0513(5) 0.69344(18) 0.0365(9) Uani 1 1 d . . . . .
H29 H 0.550337 0.120261 0.664807 0.044 Uiso 1 1 calc R U . . .
C28 C 0.50686(15) -0.0399(5) 0.6850(2) 0.0462(11) Uani 1 1 d . . . . .
H28 H 0.481057 -0.032942 0.651230 0.055 Uiso 1 1 calc R U . . .
C27 C 0.50369(16) -0.1404(5) 0.7264(2) 0.0477(12) Uani 1 1 d . . . . .
H27 H 0.475609 -0.202988 0.721799 0.057 Uiso 1 1 calc R U . . .
C26 C 0.54191(16) -0.1478(5) 0.7743(2) 0.0433(11) Uani 1 1 d . . . . .
H26 H 0.540956 -0.216831 0.803258 0.052 Uiso 1 1 calc R U . . .
C25 C 0.58224(14) -0.0527(4) 0.77999(17) 0.0327(8) Uani 1 1 d . . . . .
H25 H 0.608324 -0.057488 0.813572 0.039 Uiso 1 1 calc R U . . .
N3 N 0.5472(3) 0.0093(8) 0.4962(3) 0.0385(17) Uani 0.25 1 d . U P A 1
C32 C 0.5472(3) 0.0093(8) 0.4962(3) 0.0385(17) Uani 0.25 1 d . U P A 2
H32 H 0.580598 0.015559 0.493806 0.046 Uiso 0.25 1 calc R U P A 2
C31 C 0.5288(3) 0.1011(9) 0.5282(3) 0.042(2) Uani 0.5 1 d . U P . .
H31 H 0.550249 0.175336 0.548422 0.050 Uiso 0.25 1 calc R U P A 1
H31A H 0.550249 0.175336 0.548422 0.050 Uiso 0.25 1 calc R U P A 2
C30 C 0.4859(3) 0.0975(9) 0.5338(3) 0.0394(19) Uani 0.5 1 d . U P A .
H30 H 0.475621 0.165845 0.557995 0.047 Uiso 0.5 1 calc R U P B 1


_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 1.709(2) . yes
Mo1 O2 1.710(2) . yes
Mo1 O4 1.917(2) . yes
Mo1 O3 1.934(2) . yes
Mo1 N8 2.351(3) . yes
Mo1 N1 2.496(3) . yes
O4 C10 1.432(4) . ?
O3 C1 1.361(4) . ?
N1 C29 1.333(5) . ?
N1 C25 1.348(5) . ?
N8 C9 1.471(4) . ?
N8 C7 1.488(4) . ?
N8 H8 1.0000 . ?
C10 C9 1.512(4) . ?
C10 C11 1.514(5) . ?
C10 H10 1.0000 . ?
C11 C16 1.396(5) . ?
C11 C12 1.402(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C6 1.506(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.393(5) . ?
C6 C1 1.403(5) . ?
C5 C4 1.396(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.398(5) . ?
C4 C21 1.541(5) . ?
C21 C23 1.512(6) . ?
C21 C24 1.529(5) . ?
C21 C22 1.541(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C2 1.392(4) . ?
C3 H3 0.9500 . ?
C2 C1 1.409(5) . ?
C2 C17 1.531(5) . ?
C17 C20 1.534(5) . ?
C17 C18 1.541(5) . ?
C17 C19 1.541(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 C28 1.397(6) . ?
C29 H29 0.9500 . ?
C28 C27 1.382(7) . ?
C28 H28 0.9500 . ?
C27 C26 1.371(6) . ?
C27 H27 0.9500 . ?
C26 C25 1.395(5) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
N3 C31 1.334(12) . ?
N3 C30 1.407(11) 5_656 ?
C32 C31 1.334(12) . ?
C32 C30 1.407(11) 5_656 ?
C32 H32 0.9500 . ?
C31 C30 1.240(12) . ?
C31 H31 0.9500 . ?
C31 H31A 0.9500 . ?
C30 H30 0.9500 . ?

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 106.14(12) . . ?
O1 Mo1 O4 98.66(10) . . ?
O2 Mo1 O4 100.06(11) . . ?
O1 Mo1 O3 100.31(10) . . ?
O2 Mo1 O3 98.91(11) . . ?
O4 Mo1 O3 148.16(10) . . ?
O1 Mo1 N8 165.90(11) . . ?
O2 Mo1 N8 87.54(11) . . ?
O4 Mo1 N8 75.10(9) . . ?
O3 Mo1 N8 80.43(9) . . ?
O1 Mo1 N1 82.65(11) . . ?
O2 Mo1 N1 171.13(10) . . ?
O4 Mo1 N1 79.37(10) . . ?
O3 Mo1 N1 77.99(10) . . ?
N8 Mo1 N1 83.76(10) . . ?
C10 O4 Mo1 122.60(19) . . ?
C1 O3 Mo1 136.9(2) . . ?
C29 N1 C25 117.4(3) . . ?
C29 N1 Mo1 123.9(3) . . ?
C25 N1 Mo1 117.9(2) . . ?
C9 N8 C7 112.9(3) . . ?
C9 N8 Mo1 107.85(18) . . ?
C7 N8 Mo1 117.6(2) . . ?
C9 N8 H8 105.9 . . ?
C7 N8 H8 105.9 . . ?
Mo1 N8 H8 105.9 . . ?
O4 C10 C9 107.2(3) . . ?
O4 C10 C11 109.1(2) . . ?
C9 C10 C11 114.3(3) . . ?
O4 C10 H10 108.7 . . ?
C9 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C16 C11 C12 118.3(3) . . ?
C16 C11 C10 121.8(3) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N8 C9 C10 107.4(3) . . ?
N8 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N8 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N8 C7 C6 112.6(3) . . ?
N8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 120.5(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C21 123.0(3) . . ?
C3 C4 C21 119.9(3) . . ?
C23 C21 C24 110.1(4) . . ?
C23 C21 C22 107.4(4) . . ?
C24 C21 C22 107.5(4) . . ?
C23 C21 C4 112.6(3) . . ?
C24 C21 C4 109.6(3) . . ?
C22 C21 C4 109.6(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 C4 124.0(3) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 C17 121.5(3) . . ?
C1 C2 C17 121.5(3) . . ?
O3 C1 C6 119.4(3) . . ?
O3 C1 C2 119.5(3) . . ?
C6 C1 C2 120.9(3) . . ?
C2 C17 C20 112.1(3) . . ?
C2 C17 C18 109.8(3) . . ?
C20 C17 C18 107.0(3) . . ?
C2 C17 C19 110.2(3) . . ?
C20 C17 C19 107.7(3) . . ?
C18 C17 C19 110.0(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C29 C28 122.9(4) . . ?
N1 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N1 C25 C26 122.9(4) . . ?
N1 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C31 N3 C30 115.6(8) . 5_656 ?
C31 C32 C30 115.6(8) . 5_656 ?
C31 C32 H32 122.2 . . ?
C30 C32 H32 122.2 5_656 . ?
C30 C31 N3 125.4(9) . . ?
C30 C31 C32 125.4(9) . . ?
C30 C31 H31 117.3 . . ?
N3 C31 H31 117.3 . . ?
C30 C31 H31A 117.3 . . ?
C32 C31 H31A 117.3 . . ?
C31 C30 N3 119.0(9) . 5_656 ?
C31 C30 H30 120.5 . . ?
N3 C30 H30 120.5 5_656 . ?

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
_geom_hbond_publ_flag
N8 H8 O2 1.00 2.00 2.923(4) 153.0 7_656 yes
C29 H29 O3 0.95 2.41 2.946(5) 115.5 . no
C25 H25 O4 0.95 2.39 2.947(5) 116.7 . no

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1528784'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H35 Mo N O5'
_chemical_formula_sum            'C24 H35 Mo N O5'
_chemical_formula_weight         513.47

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6952(4)
_cell_length_b                   9.9564(4)
_cell_length_c                   15.3036(5)
_cell_angle_alpha                71.516(3)
_cell_angle_beta                 80.756(3)
_cell_angle_gamma                65.952(4)
_cell_volume                     1278.59(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    20512
_cell_measurement_theta_min      2.2850
_cell_measurement_theta_max      36.6000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.667
_exptl_crystal_F_000             268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            45879
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         37.403
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12871
_reflns_number_gt                10891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 27-03-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05) 
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.0125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12871
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.73618(2) 0.74043(2) 0.53945(2) 0.02034(3) Uani 0.5 1 d . . P . .
O1 O 0.54081(11) 0.81409(11) 0.54079(7) 0.02678(19) Uani 0.5 1 d . . P . .
O2 O 0.79435(12) 0.55892(11) 0.52958(8) 0.0298(2) Uani 0.5 1 d . . P . .
O3 O 0.76725(10) 0.68584(11) 0.66974(6) 0.02443(18) Uani 0.5 1 d . . P . .
O4 O 0.77285(11) 0.85167(11) 0.41596(6) 0.02547(18) Uani 0.5 1 d . . P . .
O5 O 0.70919(11) 0.97719(11) 0.55720(7) 0.02533(18) Uani 0.5 1 d . . P . .
H5 H 0.658(2) 1.034(2) 0.5182(14) 0.038 Uiso 0.5 1 d . U P . .
N8 N 0.99070(12) 0.70291(12) 0.53358(7) 0.02109(18) Uani 0.5 1 d . . P . .
H8 H 1.048271 0.602340 0.519735 0.025 Uiso 0.5 1 calc R U P . .
C1 C 0.88325(14) 0.56757(14) 0.72091(8) 0.0222(2) Uani 0.5 1 d . . P . .
C2 C 0.85301(14) 0.45825(15) 0.79712(9) 0.0241(2) Uani 0.5 1 d . . P . .
C3 C 0.97910(15) 0.33863(16) 0.84352(9) 0.0264(2) Uani 0.5 1 d . . P . .
H3 H 0.961898 0.262577 0.894886 0.032 Uiso 0.5 1 calc R U P . .
C4 C 1.12795(15) 0.32493(15) 0.81864(9) 0.0236(2) Uani 0.5 1 d . . P . .
C5 C 1.15140(14) 0.44038(15) 0.74483(9) 0.0239(2) Uani 0.5 1 d . . P . .
H5A H 1.251417 0.435841 0.727342 0.029 Uiso 0.5 1 calc R U P . .
C6 C 1.03016(14) 0.56221(14) 0.69643(9) 0.0226(2) Uani 0.5 1 d . . P . .
C7 C 1.05296(15) 0.69090(15) 0.61963(9) 0.0247(2) Uani 0.5 1 d . . P . .
H7A H 1.001258 0.788420 0.636408 0.030 Uiso 0.5 1 calc R U P . .
H7B H 1.162120 0.671350 0.609744 0.030 Uiso 0.5 1 calc R U P . .
C9 C 1.01595(15) 0.81960(15) 0.45266(9) 0.0237(2) Uani 0.5 1 d . . P . .
H9A H 1.124213 0.786695 0.433032 0.028 Uiso 0.5 1 calc R U P . .
H9B H 0.984308 0.918297 0.467178 0.028 Uiso 0.5 1 calc R U P . .
C10 C 0.92002(15) 0.83625(15) 0.37643(9) 0.0240(2) Uani 0.5 1 d . . P . .
H10 H 0.965002 0.741610 0.355046 0.029 Uiso 0.5 1 calc R U P . .
C11 C 0.91866(16) 0.97263(15) 0.29631(9) 0.0250(2) Uani 0.5 1 d . . P . .
C12 C 1.05106(18) 0.96196(19) 0.24183(10) 0.0346(3) Uani 0.5 1 d . . P . .
H12 H 1.135238 0.867027 0.252110 0.041 Uiso 0.5 1 calc R U P . .
C13 C 1.0612(2) 1.0877(2) 0.17313(11) 0.0414(4) Uani 0.5 1 d . . P . .
H13 H 1.152922 1.079023 0.137822 0.050 Uiso 0.5 1 calc R U P . .
C14 C 0.9388(2) 1.2260(2) 0.15553(12) 0.0413(4) Uani 0.5 1 d . . P . .
H14 H 0.945436 1.312251 0.108124 0.050 Uiso 0.5 1 calc R U P . .
C15 C 0.8053(2) 1.23683(18) 0.20859(12) 0.0377(3) Uani 0.5 1 d . . P . .
H15 H 0.720198 1.330972 0.196713 0.045 Uiso 0.5 1 calc R U P . .
C16 C 0.79567(17) 1.11127(16) 0.27863(10) 0.0300(3) Uani 0.5 1 d . . P . .
H16 H 0.704441 1.120452 0.314537 0.036 Uiso 0.5 1 calc R U P . .
C17 C 0.69096(16) 0.47209(18) 0.83058(10) 0.0306(3) Uani 0.5 1 d . . P . .
C18 C 0.60432(18) 0.4703(2) 0.75516(11) 0.0351(3) Uani 0.5 1 d . . P . .
H18A H 0.665246 0.382923 0.730846 0.053 Uiso 0.5 1 calc R U P . .
H18B H 0.584230 0.565601 0.705156 0.053 Uiso 0.5 1 calc R U P . .
H18C H 0.508373 0.461331 0.781511 0.053 Uiso 0.5 1 calc R U P . .
C19 C 0.6087(2) 0.6227(2) 0.85764(13) 0.0442(4) Uani 0.5 1 d . . P . .
H19A H 0.602304 0.709569 0.803256 0.066 Uiso 0.5 1 calc R U P . .
H19B H 0.664849 0.623940 0.905043 0.066 Uiso 0.5 1 calc R U P . .
H19C H 0.506612 0.630627 0.881832 0.066 Uiso 0.5 1 calc R U P . .
C20 C 0.6889(2) 0.3386(2) 0.91553(13) 0.0493(5) Uani 0.5 1 d . . P . .
H20A H 0.742687 0.336477 0.965309 0.074 Uiso 0.5 1 calc R U P . .
H20B H 0.738729 0.241736 0.899220 0.074 Uiso 0.5 1 calc R U P . .
H20C H 0.584116 0.352780 0.936102 0.074 Uiso 0.5 1 calc R U P . .
C21 C 1.26105(15) 0.19392(16) 0.87435(9) 0.0269(2) Uani 0.5 1 d . . P . .
C22 C 1.2231(2) 0.05303(18) 0.92567(11) 0.0371(3) Uani 0.5 1 d . . P . .
H22A H 1.195392 0.016537 0.881266 0.056 Uiso 0.5 1 calc R U P . .
H22B H 1.138177 0.080636 0.969623 0.056 Uiso 0.5 1 calc R U P . .
H22C H 1.311359 -0.028158 0.958933 0.056 Uiso 0.5 1 calc R U P . .
C23 C 1.3991(2) 0.1426(2) 0.81034(13) 0.0475(5) Uani 0.5 1 d . . P . .
H23A H 1.434772 0.226441 0.782498 0.071 Uiso 0.5 1 calc R U P . .
H23B H 1.370968 0.115058 0.761653 0.071 Uiso 0.5 1 calc R U P . .
H23C H 1.479760 0.053524 0.845941 0.071 Uiso 0.5 1 calc R U P . .
C24 C 1.2987(2) 0.2530(2) 0.94517(12) 0.0415(4) Uani 0.5 1 d . . P . .
H24A H 1.209744 0.285640 0.985630 0.062 Uiso 0.5 1 calc R U P . .
H24B H 1.327976 0.340122 0.912903 0.062 Uiso 0.5 1 calc R U P . .
H24C H 1.382429 0.170999 0.982161 0.062 Uiso 0.5 1 calc R U P . .
C25 C 0.6391(2) 1.01903(19) 0.64020(11) 0.0369(3) Uani 0.5 1 d . . P . .
H25A H 0.705619 0.953499 0.691844 0.055 Uiso 0.5 1 calc R U P . .
H25B H 0.542397 1.005704 0.653125 0.055 Uiso 0.5 1 calc R U P . .
H25C H 0.621509 1.126349 0.632075 0.055 Uiso 0.5 1 calc R U P . .


_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 1.7094(10) . yes
Mo1 O1 1.7295(10) . yes
Mo1 O4 1.9241(10) . yes
Mo1 O3 1.9324(9) . yes
Mo1 N8 2.3314(11) . yes
Mo1 O5 2.3621(10) . yes
O3 C1 1.3724(14) . ?
O4 C10 1.4243(16) . ?
O5 C25 1.4409(18) . ?
O5 H5 0.76(2) . ?
N8 C9 1.4716(16) . ?
N8 C7 1.4865(17) . ?
N8 H8 1.0000 . ?
C1 C6 1.3969(18) . ?
C1 C2 1.4058(18) . ?
C2 C3 1.4047(18) . ?
C2 C17 1.5361(19) . ?
C3 C4 1.3936(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3987(18) . ?
C4 C21 1.5394(17) . ?
C5 C6 1.3963(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.5048(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.5340(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5107(18) . ?
C10 H10 1.0000 . ?
C11 C16 1.3877(19) . ?
C11 C12 1.398(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.540(2) . ?
C17 C20 1.541(2) . ?
C17 C18 1.541(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(2) . ?
C21 C23 1.533(2) . ?
C21 C24 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 106.35(5) . . ?
O2 Mo1 O4 101.81(5) . . ?
O1 Mo1 O4 98.72(4) . . ?
O2 Mo1 O3 97.64(5) . . ?
O1 Mo1 O3 99.72(4) . . ?
O4 Mo1 O3 148.13(5) . . ?
O2 Mo1 N8 87.43(4) . . ?
O1 Mo1 N8 165.98(4) . . ?
O4 Mo1 N8 75.40(4) . . ?
O3 Mo1 N8 80.55(4) . . ?
O2 Mo1 O5 168.16(4) . . ?
O1 Mo1 O5 85.41(4) . . ?
O4 Mo1 O5 77.22(4) . . ?
O3 Mo1 O5 78.61(4) . . ?
N8 Mo1 O5 80.89(4) . . ?
C1 O3 Mo1 128.90(8) . . ?
C10 O4 Mo1 123.54(8) . . ?
C25 O5 Mo1 120.15(9) . . ?
C25 O5 H5 106.6(15) . . ?
Mo1 O5 H5 101.8(16) . . ?
C9 N8 C7 113.85(10) . . ?
C9 N8 Mo1 107.50(7) . . ?
C7 N8 Mo1 116.84(8) . . ?
C9 N8 H8 105.9 . . ?
C7 N8 H8 105.9 . . ?
Mo1 N8 H8 105.9 . . ?
O3 C1 C6 118.05(11) . . ?
O3 C1 C2 120.37(11) . . ?
C6 C1 C2 121.56(11) . . ?
C3 C2 C1 116.35(12) . . ?
C3 C2 C17 121.61(12) . . ?
C1 C2 C17 121.99(11) . . ?
C4 C3 C2 123.86(12) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 117.47(11) . . ?
C3 C4 C21 121.35(12) . . ?
C5 C4 C21 121.05(12) . . ?
C6 C5 C4 121.05(12) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C1 119.56(12) . . ?
C5 C6 C7 121.67(12) . . ?
C1 C6 C7 118.76(11) . . ?
N8 C7 C6 109.61(11) . . ?
N8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N8 C9 C10 106.21(11) . . ?
N8 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
N8 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O4 C10 C11 112.53(11) . . ?
O4 C10 C9 107.15(10) . . ?
C11 C10 C9 109.44(11) . . ?
O4 C10 H10 109.2 . . ?
C11 C10 H10 109.2 . . ?
C9 C10 H10 109.2 . . ?
C16 C11 C12 118.63(13) . . ?
C16 C11 C10 122.84(12) . . ?
C12 C11 C10 118.36(12) . . ?
C13 C12 C11 120.94(15) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.47(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.91(15) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.71(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 120.32(14) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C2 C17 C19 108.69(13) . . ?
C2 C17 C20 111.68(12) . . ?
C19 C17 C20 108.26(15) . . ?
C2 C17 C18 111.29(12) . . ?
C19 C17 C18 109.74(13) . . ?
C20 C17 C18 107.11(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 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 . . ?
C22 C21 C23 107.30(14) . . ?
C22 C21 C24 108.80(13) . . ?
C23 C21 C24 110.15(15) . . ?
C22 C21 C4 112.17(12) . . ?
C23 C21 C4 110.47(11) . . ?
C24 C21 C4 107.94(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Mo1 O3 C1 C6 59.57(17) . . . . ?
Mo1 O3 C1 C2 -122.18(12) . . . . ?
O3 C1 C2 C3 178.00(12) . . . . ?
C6 C1 C2 C3 -3.8(2) . . . . ?
O3 C1 C2 C17 -4.5(2) . . . . ?
C6 C1 C2 C17 173.68(13) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C17 C2 C3 C4 -176.84(14) . . . . ?
C2 C3 C4 C5 2.1(2) . . . . ?
C2 C3 C4 C21 177.92(13) . . . . ?
C3 C4 C5 C6 -1.8(2) . . . . ?
C21 C4 C5 C6 -177.64(13) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 177.24(13) . . . . ?
O3 C1 C6 C5 -177.62(12) . . . . ?
C2 C1 C6 C5 4.1(2) . . . . ?
O3 C1 C6 C7 3.88(19) . . . . ?
C2 C1 C6 C7 -174.35(12) . . . . ?
C9 N8 C7 C6 -176.39(10) . . . . ?
Mo1 N8 C7 C6 57.31(12) . . . . ?
C5 C6 C7 N8 122.52(13) . . . . ?
C1 C6 C7 N8 -59.02(16) . . . . ?
C7 N8 C9 C10 -169.68(10) . . . . ?
Mo1 N8 C9 C10 -38.61(11) . . . . ?
Mo1 O4 C10 C11 -158.46(9) . . . . ?
Mo1 O4 C10 C9 -38.12(13) . . . . ?
N8 C9 C10 O4 48.16(13) . . . . ?
N8 C9 C10 C11 170.45(10) . . . . ?
O4 C10 C11 C16 15.12(19) . . . . ?
C9 C10 C11 C16 -103.89(15) . . . . ?
O4 C10 C11 C12 -169.71(13) . . . . ?
C9 C10 C11 C12 71.28(16) . . . . ?
C16 C11 C12 C13 1.6(2) . . . . ?
C10 C11 C12 C13 -173.74(16) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C10 C11 C16 C15 174.56(15) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C3 C2 C17 C19 117.23(16) . . . . ?
C1 C2 C17 C19 -60.13(18) . . . . ?
C3 C2 C17 C20 -2.1(2) . . . . ?
C1 C2 C17 C20 -179.51(16) . . . . ?
C3 C2 C17 C18 -121.80(15) . . . . ?
C1 C2 C17 C18 60.84(19) . . . . ?
C3 C4 C21 C22 25.6(2) . . . . ?
C5 C4 C21 C22 -158.67(14) . . . . ?
C3 C4 C21 C23 145.30(16) . . . . ?
C5 C4 C21 C23 -39.0(2) . . . . ?
C3 C4 C21 C24 -94.21(17) . . . . ?
C5 C4 C21 C24 81.48(17) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.042

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 61 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The contribution of the missing solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2015).
;



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

data_H2L
_database_code_depnum_ccdc_archive 'CCDC 1528782'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H33 N O2'
_chemical_formula_sum            'C23 H33 N O2'
_chemical_formula_weight         355.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3699(5)
_cell_length_b                   14.2034(7)
_cell_length_c                   16.1757(11)
_cell_angle_alpha                66.445(6)
_cell_angle_beta                 74.070(5)
_cell_angle_gamma                77.250(5)
_cell_volume                     2083.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5036
_cell_measurement_theta_min      3.6690
_cell_measurement_theta_max      76.2250

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008) Additional spherical absorption correction 
applied with mu*r =  0.2000 Lambda/2 correction factor = 0.0000'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            14052
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         71.981
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8128
_reflns_number_gt                6430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8128
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.86112(12) 0.32874(9) 1.06499(8) 0.0331(3) Uani 1 1 d . . . . .
H1 H 0.784(3) 0.363(2) 1.0888(19) 0.060(7) Uiso 1 1 d . . . . .
C1 C 0.90783(15) 0.39273(12) 0.97726(11) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.39306(12) 0.45042(10) 1.12906(9) 0.0340(3) Uani 1 1 d . . . . .
H2 H 0.305(3) 0.452(2) 1.1502(17) 0.053(7) Uiso 1 1 d . . . . .
C2 C 0.99818(15) 0.35198(12) 0.91389(11) 0.0281(3) Uani 1 1 d . . . . .
C3 C 1.04615(16) 0.42144(13) 0.82604(12) 0.0306(3) Uani 1 1 d . . . . .
H3 H 1.106718 0.394392 0.782619 0.037 Uiso 1 1 calc R U . . .
C4 C 1.00999(16) 0.52864(13) 0.79843(12) 0.0311(3) Uani 1 1 d . . . . .
C5 C 0.91901(16) 0.56581(13) 0.86347(12) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.891678 0.638219 0.846804 0.036 Uiso 1 1 calc R U . . .
C6 C 0.86745(15) 0.50039(13) 0.95146(12) 0.0290(3) Uani 1 1 d . . . . .
C7 C 0.77371(16) 0.54384(13) 1.02083(12) 0.0306(3) Uani 1 1 d . . . . .
H7A H 0.825300 0.544926 1.063579 0.037 Uiso 1 1 calc R U . . .
H7B H 0.737020 0.616039 0.988238 0.037 Uiso 1 1 calc R U . . .
N8 N 0.66117(13) 0.48236(11) 1.07407(10) 0.0304(3) Uani 1 1 d . . . . .
H8 H 0.6147(19) 0.4849(15) 1.0338(14) 0.029(5) Uiso 1 1 d . . . . .
C9 C 0.56804(16) 0.52583(13) 1.13968(12) 0.0306(3) Uani 1 1 d . . . . .
H9A H 0.528248 0.596596 1.105986 0.037 Uiso 1 1 calc R U . . .
H9B H 0.617956 0.530460 1.181776 0.037 Uiso 1 1 calc R U . . .
C10 C 0.45626(16) 0.45822(13) 1.19523(12) 0.0307(3) Uani 1 1 d . . . . .
H10 H 0.497978 0.387590 1.229896 0.037 Uiso 1 1 calc R U . . .
C11 C 0.35537(16) 0.49985(13) 1.26321(12) 0.0316(3) Uani 1 1 d . . . . .
C12 C 0.27198(17) 0.59283(14) 1.23325(13) 0.0361(4) Uani 1 1 d . . . . .
H12 H 0.278686 0.630861 1.169094 0.043 Uiso 1 1 calc R U . . .
C13 C 0.17942(18) 0.63009(15) 1.29643(15) 0.0417(4) Uani 1 1 d . . . . .
H13 H 0.123742 0.693984 1.275381 0.050 Uiso 1 1 calc R U . . .
C14 C 0.16746(19) 0.57493(17) 1.38996(15) 0.0453(4) Uani 1 1 d . . . . .
H14 H 0.103047 0.600395 1.433071 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2499(2) 0.48224(19) 1.42062(14) 0.0493(5) Uani 1 1 d . . . . .
H15 H 0.242689 0.444162 1.484806 0.059 Uiso 1 1 calc R U . . .
C16 C 0.34325(19) 0.44535(15) 1.35692(13) 0.0407(4) Uani 1 1 d . . . . .
H16 H 0.399495 0.381786 1.378061 0.049 Uiso 1 1 calc R U . . .
C17 C 1.04770(16) 0.23572(13) 0.94202(12) 0.0316(3) Uani 1 1 d . . . . .
C18 C 1.14082(18) 0.20702(14) 0.86189(14) 0.0387(4) Uani 1 1 d . . . . .
H18A H 1.092197 0.226625 0.812167 0.058 Uiso 1 1 calc R U . . .
H18B H 1.169476 0.132200 0.883222 0.058 Uiso 1 1 calc R U . . .
H18C H 1.220456 0.243835 0.838957 0.058 Uiso 1 1 calc R U . . .
C19 C 1.12786(18) 0.20350(13) 1.01845(13) 0.0369(4) Uani 1 1 d . . . . .
H19A H 1.209626 0.238047 0.993776 0.055 Uiso 1 1 calc R U . . .
H19B H 1.153254 0.128295 1.040468 0.055 Uiso 1 1 calc R U . . .
H19C H 1.071694 0.223654 1.069739 0.055 Uiso 1 1 calc R U . . .
C20 C 0.92707(18) 0.17311(14) 0.97646(14) 0.0373(4) Uani 1 1 d . . . . .
H20A H 0.865336 0.188410 1.028731 0.056 Uiso 1 1 calc R U . . .
H20B H 0.960154 0.098972 0.996008 0.056 Uiso 1 1 calc R U . . .
H20C H 0.879057 0.192152 0.926510 0.056 Uiso 1 1 calc R U . . .
O21 O 0.48495(11) 0.16231(9) 0.84373(8) 0.0324(3) Uani 1 1 d . . . . .
H21 H 0.487(2) 0.1576(19) 0.9033(18) 0.051(6) Uiso 1 1 d . . . . .
C21 C 1.06725(19) 0.60416(14) 0.70295(12) 0.0371(4) Uani 1 1 d . . . . .
O22 O 0.52906(14) 0.28563(10) 1.06777(9) 0.0393(3) Uani 1 1 d . . . . .
H22 H 0.469(4) 0.333(3) 1.094(2) 0.106(12) Uiso 1 1 d . . . . .
C22 C 0.9520(3) 0.6731(2) 0.65669(16) 0.0627(7) Uani 1 1 d . . . . .
H22A H 0.896879 0.629931 0.649681 0.094 Uiso 1 1 calc R U . . .
H22B H 0.989500 0.721550 0.595853 0.094 Uiso 1 1 calc R U . . .
H22C H 0.895567 0.711973 0.694880 0.094 Uiso 1 1 calc R U . . .
C23 C 1.1559(3) 0.54767(18) 0.63984(15) 0.0564(6) Uani 1 1 d . . . . .
H23A H 1.233750 0.506203 0.666287 0.085 Uiso 1 1 calc R U . . .
H23B H 1.187603 0.598466 0.578817 0.085 Uiso 1 1 calc R U . . .
H23C H 1.102985 0.502183 0.634016 0.085 Uiso 1 1 calc R U . . .
C24 C 1.1533(2) 0.67258(16) 0.71321(14) 0.0454(4) Uani 1 1 d . . . . .
H24A H 1.097091 0.710989 0.751857 0.068 Uiso 1 1 calc R U . . .
H24B H 1.189491 0.721466 0.652228 0.068 Uiso 1 1 calc R U . . .
H24C H 1.228155 0.628920 0.742074 0.068 Uiso 1 1 calc R U . . .
C31 C 0.61530(15) 0.13924(12) 0.80152(12) 0.0284(3) Uani 1 1 d . . . . .
C32 C 0.64829(15) 0.16163(12) 0.70621(12) 0.0291(3) Uani 1 1 d . . . . .
C33 C 0.78222(16) 0.13528(13) 0.66792(12) 0.0309(3) Uani 1 1 d . . . . .
H33 H 0.806161 0.149612 0.603402 0.037 Uiso 1 1 calc R U . . .
C34 C 0.88386(15) 0.08881(13) 0.71903(12) 0.0298(3) Uani 1 1 d . . . . .
C35 C 0.84684(15) 0.06805(12) 0.81302(12) 0.0284(3) Uani 1 1 d . . . . .
H35 H 0.913689 0.037466 0.849417 0.034 Uiso 1 1 calc R U . . .
C36 C 0.71387(15) 0.09099(12) 0.85542(11) 0.0278(3) Uani 1 1 d . . . . .
C37 C 0.67479(15) 0.05877(12) 0.95868(11) 0.0283(3) Uani 1 1 d . . . . .
H37A H 0.629507 -0.004444 0.984408 0.034 Uiso 1 1 calc R U . . .
H37B H 0.757587 0.041567 0.983722 0.034 Uiso 1 1 calc R U . . .
N38 N 0.58374(14) 0.14017(11) 0.98866(10) 0.0294(3) Uani 1 1 d . . . . .
H38 H 0.626(2) 0.1997(18) 0.9652(15) 0.039(5) Uiso 1 1 d . . . . .
C39 C 0.55365(16) 0.10912(12) 1.08887(11) 0.0302(3) Uani 1 1 d . . . . .
H39A H 0.639153 0.092079 1.110806 0.036 Uiso 1 1 calc R U . . .
H39B H 0.507346 0.046217 1.117094 0.036 Uiso 1 1 calc R U . . .
C40 C 0.46466(17) 0.19464(13) 1.11897(12) 0.0319(3) Uani 1 1 d . . . . .
H40 H 0.374562 0.206061 1.102864 0.038 Uiso 1 1 calc R U . . .
C41 C 0.44504(17) 0.16510(13) 1.22202(12) 0.0330(3) Uani 1 1 d . . . . .
C42 C 0.54377(19) 0.17672(14) 1.25988(13) 0.0369(4) Uani 1 1 d . . . . .
H42 H 0.623283 0.205164 1.220438 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5267(2) 0.14709(16) 1.35459(14) 0.0437(4) Uani 1 1 d . . . . .
H43 H 0.594585 0.155294 1.379603 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4112(2) 0.10559(17) 1.41285(14) 0.0480(5) Uani 1 1 d . . . . .
H44 H 0.398880 0.085846 1.477706 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3137(2) 0.09325(18) 1.37510(14) 0.0487(5) Uani 1 1 d . . . . .
H45 H 0.234484 0.064372 1.414531 0.058 Uiso 1 1 calc R U . . .
C46 C 0.33086(19) 0.12257(16) 1.28071(14) 0.0412(4) Uani 1 1 d . . . . .
H46 H 0.263404 0.113372 1.255958 0.049 Uiso 1 1 calc R U . . .
C47 C 0.54023(17) 0.21192(14) 0.64704(12) 0.0343(4) Uani 1 1 d . . . . .
C48 C 0.59926(19) 0.22736(18) 0.54519(13) 0.0449(5) Uani 1 1 d . . . . .
H48A H 0.670938 0.272116 0.521223 0.067 Uiso 1 1 calc R U . . .
H48B H 0.527733 0.259734 0.509855 0.067 Uiso 1 1 calc R U . . .
H48C H 0.636810 0.160074 0.539440 0.067 Uiso 1 1 calc R U . . .
C49 C 0.42808(17) 0.14176(15) 0.68038(13) 0.0388(4) Uani 1 1 d . . . . .
H49A H 0.466739 0.075511 0.672748 0.058 Uiso 1 1 calc R U . . .
H49B H 0.358001 0.175611 0.643973 0.058 Uiso 1 1 calc R U . . .
H49C H 0.388168 0.129521 0.745611 0.058 Uiso 1 1 calc R U . . .
C50 C 0.48033(19) 0.31899(15) 0.65252(14) 0.0419(4) Uani 1 1 d . . . . .
H50A H 0.437705 0.311143 0.716610 0.063 Uiso 1 1 calc R U . . .
H50B H 0.412556 0.351039 0.614074 0.063 Uiso 1 1 calc R U . . .
H50C H 0.552577 0.362976 0.630371 0.063 Uiso 1 1 calc R U . . .
C51 C 1.02959(16) 0.06453(14) 0.67058(12) 0.0338(4) Uani 1 1 d . . . . .
C52 C 1.08583(18) 0.16676(16) 0.60603(13) 0.0409(4) Uani 1 1 d . . . . .
H52A H 1.027976 0.206316 0.561453 0.061 Uiso 1 1 calc R U . . .
H52B H 1.177763 0.151771 0.573092 0.061 Uiso 1 1 calc R U . . .
H52C H 1.087566 0.207317 0.642434 0.061 Uiso 1 1 calc R U . . .
C53 C 1.03251(19) -0.00085(18) 0.61392(15) 0.0470(5) Uani 1 1 d . . . . .
H53A H 0.994533 -0.065216 0.654718 0.070 Uiso 1 1 calc R U . . .
H53B H 1.126072 -0.017238 0.584201 0.070 Uiso 1 1 calc R U . . .
H53C H 0.978788 0.038155 0.566677 0.070 Uiso 1 1 calc R U . . .
C54 C 1.12267(18) 0.00414(16) 0.73890(13) 0.0401(4) Uani 1 1 d . . . . .
H54A H 1.124504 0.045111 0.774920 0.060 Uiso 1 1 calc R U . . .
H54B H 1.214267 -0.009746 0.704947 0.060 Uiso 1 1 calc R U . . .
H54C H 1.088712 -0.061546 0.780513 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.364(2) . yes
O1 H1 0.91(3) . yes
C1 C2 1.404(2) . yes
C1 C6 1.411(2) . yes
O2 C10 1.4490(19) . yes
O2 H2 0.89(3) . yes
C2 C3 1.396(2) . yes
C2 C17 1.533(2) . yes
C3 C4 1.398(2) . yes
C3 H3 0.9500 . ?
C4 C5 1.398(2) . ?
C4 C21 1.530(2) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(2) . ?
C7 N8 1.471(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C9 1.462(2) . ?
N8 H8 0.90(2) . ?
C9 C10 1.518(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.506(2) . ?
C10 H10 1.0000 . ?
C11 C16 1.383(3) . ?
C11 C12 1.393(2) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.530(2) . ?
C17 C19 1.540(2) . ?
C17 C20 1.542(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 C31 1.370(2) . ?
O21 H21 0.94(3) . ?
C21 C22 1.529(3) . ?
C21 C23 1.531(3) . ?
C21 C24 1.536(3) . ?
O22 C40 1.423(2) . ?
O22 H22 0.96(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.401(2) . ?
C31 C36 1.406(2) . ?
C32 C33 1.391(2) . ?
C32 C47 1.540(2) . ?
C33 C34 1.402(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(2) . ?
C34 C51 1.534(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.504(2) . ?
C37 N38 1.476(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N38 C39 1.460(2) . ?
N38 H38 0.93(2) . ?
C39 C40 1.515(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(2) . ?
C40 H40 1.0000 . ?
C41 C46 1.381(3) . ?
C41 C42 1.396(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.534(3) . ?
C47 C50 1.538(3) . ?
C47 C49 1.541(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.533(2) . ?
C51 C53 1.535(3) . ?
C51 C52 1.538(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C1 O1 H1 107.4(17) . . ?
O1 C1 C2 120.20(15) . . ?
O1 C1 C6 119.49(15) . . ?
C2 C1 C6 120.29(15) . . ?
C10 O2 H2 110.0(17) . . ?
C3 C2 C1 117.71(15) . . ?
C3 C2 C17 121.27(15) . . ?
C1 C2 C17 120.95(15) . . ?
C2 C3 C4 123.62(16) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 116.76(15) . . ?
C3 C4 C21 123.02(16) . . ?
C5 C4 C21 120.20(16) . . ?
C6 C5 C4 122.09(15) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.51(16) . . ?
C5 C6 C7 120.48(15) . . ?
C1 C6 C7 119.95(15) . . ?
N8 C7 C6 111.75(13) . . ?
N8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 N8 C7 111.92(13) . . ?
C9 N8 H8 107.3(13) . . ?
C7 N8 H8 107.1(13) . . ?
N8 C9 C10 110.18(13) . . ?
N8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 C11 111.76(13) . . ?
O2 C10 C9 106.42(13) . . ?
C11 C10 C9 112.80(14) . . ?
O2 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C9 C10 H10 108.6 . . ?
C16 C11 C12 118.86(17) . . ?
C16 C11 C10 120.19(15) . . ?
C12 C11 C10 120.94(16) . . ?
C13 C12 C11 120.37(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.42(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.72(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.66(19) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.96(18) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C2 112.57(15) . . ?
C18 C17 C19 107.74(14) . . ?
C2 C17 C19 109.01(13) . . ?
C18 C17 C20 106.80(14) . . ?
C2 C17 C20 110.49(13) . . ?
C19 C17 C20 110.18(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 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 . . ?
C31 O21 H21 107.3(15) . . ?
C22 C21 C4 110.03(16) . . ?
C22 C21 C23 108.00(19) . . ?
C4 C21 C23 111.95(16) . . ?
C22 C21 C24 109.05(18) . . ?
C4 C21 C24 109.24(15) . . ?
C23 C21 C24 108.53(17) . . ?
C40 O22 H22 100(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O21 C31 C32 120.02(13) . . ?
O21 C31 C36 119.11(15) . . ?
C32 C31 C36 120.86(15) . . ?
C33 C32 C31 117.05(14) . . ?
C33 C32 C47 121.75(15) . . ?
C31 C32 C47 121.20(14) . . ?
C32 C33 C34 123.80(16) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C35 C34 C33 117.25(15) . . ?
C35 C34 C51 122.57(14) . . ?
C33 C34 C51 120.18(15) . . ?
C34 C35 C36 121.51(14) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.51(15) . . ?
C35 C36 C37 120.05(14) . . ?
C31 C36 C37 120.34(14) . . ?
N38 C37 C36 112.56(13) . . ?
N38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
N38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 N38 C37 111.36(12) . . ?
C39 N38 H38 106.5(14) . . ?
C37 N38 H38 109.7(14) . . ?
N38 C39 C40 111.11(13) . . ?
N38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O22 C40 C41 112.60(14) . . ?
O22 C40 C39 106.57(14) . . ?
C41 C40 C39 110.40(13) . . ?
O22 C40 H40 109.1 . . ?
C41 C40 H40 109.1 . . ?
C39 C40 H40 109.1 . . ?
C46 C41 C42 118.74(17) . . ?
C46 C41 C40 120.39(16) . . ?
C42 C41 C40 120.83(16) . . ?
C43 C42 C41 120.57(18) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.29(18) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.04(18) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C41 C46 C45 120.68(18) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C50 107.64(16) . . ?
C48 C47 C32 111.91(14) . . ?
C50 C47 C32 109.82(14) . . ?
C48 C47 C49 106.96(15) . . ?
C50 C47 C49 110.42(15) . . ?
C32 C47 C49 110.04(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C34 112.38(14) . . ?
C54 C51 C53 107.82(16) . . ?
C34 C51 C53 109.94(14) . . ?
C54 C51 C52 108.23(14) . . ?
C34 C51 C52 109.03(14) . . ?
C53 C51 C52 109.38(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
O1 C1 C2 C3 -177.90(13) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
O1 C1 C2 C17 -0.9(2) . . . . ?
C6 C1 C2 C17 177.41(13) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C17 C2 C3 C4 -176.44(14) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C4 C21 177.80(15) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C21 C4 C5 C6 -178.30(14) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 C7 177.62(14) . . . . ?
O1 C1 C6 C5 177.48(13) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
O1 C1 C6 C7 0.2(2) . . . . ?
C2 C1 C6 C7 -178.14(13) . . . . ?
C5 C6 C7 N8 138.50(15) . . . . ?
C1 C6 C7 N8 -44.24(19) . . . . ?
C6 C7 N8 C9 -178.47(13) . . . . ?
C7 N8 C9 C10 -178.14(13) . . . . ?
N8 C9 C10 O2 -56.16(16) . . . . ?
N8 C9 C10 C11 -179.05(13) . . . . ?
O2 C10 C11 C16 125.63(17) . . . . ?
C9 C10 C11 C16 -114.50(18) . . . . ?
O2 C10 C11 C12 -53.7(2) . . . . ?
C9 C10 C11 C12 66.15(19) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 179.82(16) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C10 C11 C16 C15 -179.50(18) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C3 C2 C17 C18 -5.4(2) . . . . ?
C1 C2 C17 C18 177.71(14) . . . . ?
C3 C2 C17 C19 114.07(17) . . . . ?
C1 C2 C17 C19 -62.81(19) . . . . ?
C3 C2 C17 C20 -124.72(16) . . . . ?
C1 C2 C17 C20 58.4(2) . . . . ?
C3 C4 C21 C22 125.8(2) . . . . ?
C5 C4 C21 C22 -55.4(2) . . . . ?
C3 C4 C21 C23 5.7(2) . . . . ?
C5 C4 C21 C23 -175.52(16) . . . . ?
C3 C4 C21 C24 -114.52(19) . . . . ?
C5 C4 C21 C24 64.2(2) . . . . ?
O21 C31 C32 C33 -179.39(14) . . . . ?
C36 C31 C32 C33 -0.8(2) . . . . ?
O21 C31 C32 C47 -0.1(2) . . . . ?
C36 C31 C32 C47 178.43(15) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C47 C32 C33 C34 -179.57(15) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C32 C33 C34 C51 -178.72(15) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C51 C34 C35 C36 179.88(15) . . . . ?
C34 C35 C36 C31 -2.0(2) . . . . ?
C34 C35 C36 C37 174.52(14) . . . . ?
O21 C31 C36 C35 -179.45(14) . . . . ?
C32 C31 C36 C35 2.0(2) . . . . ?
O21 C31 C36 C37 4.0(2) . . . . ?
C32 C31 C36 C37 -174.54(14) . . . . ?
C35 C36 C37 N38 137.72(14) . . . . ?
C31 C36 C37 N38 -45.80(19) . . . . ?
C36 C37 N38 C39 -176.78(12) . . . . ?
C37 N38 C39 C40 177.76(13) . . . . ?
N38 C39 C40 O22 -52.25(17) . . . . ?
N38 C39 C40 C41 -174.82(13) . . . . ?
O22 C40 C41 C46 144.17(17) . . . . ?
C39 C40 C41 C46 -96.87(19) . . . . ?
O22 C40 C41 C42 -38.1(2) . . . . ?
C39 C40 C41 C42 80.81(19) . . . . ?
C46 C41 C42 C43 -0.7(3) . . . . ?
C40 C41 C42 C43 -178.38(16) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C42 C41 C46 C45 0.8(3) . . . . ?
C40 C41 C46 C45 178.54(17) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C33 C32 C47 C48 0.2(2) . . . . ?
C31 C32 C47 C48 -179.02(16) . . . . ?
C33 C32 C47 C50 -119.28(18) . . . . ?
C31 C32 C47 C50 61.5(2) . . . . ?
C33 C32 C47 C49 118.97(18) . . . . ?
C31 C32 C47 C49 -60.2(2) . . . . ?
C35 C34 C51 C54 6.8(2) . . . . ?
C33 C34 C51 C54 -174.19(15) . . . . ?
C35 C34 C51 C53 126.92(18) . . . . ?
C33 C34 C51 C53 -54.1(2) . . . . ?
C35 C34 C51 C52 -113.17(17) . . . . ?
C33 C34 C51 C52 65.8(2) . . . . ?

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
_geom_hbond_publ_flag
O1 H1 N8 0.91(3) 1.85(3) 2.6784(18) 149(2) . yes
N8 H8 O2 0.90(2) 2.44(2) 3.2083(19) 144.3(16) 2_667 yes
O21 H21 N38 0.94(3) 1.83(2) 2.6890(18) 150(2) . yes
O22 H22 O2 0.96(4) 1.91(4) 2.8424(18) 163(3) . yes

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor O2 -- H2 ... Please Check 
RESPONSE: No available acceptors.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_mkh36c_sq
_database_code_depnum_ccdc_archive 'CCDC 1528783'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Mo N O5 S'
_chemical_formula_sum            'C25 H37 Mo N O5 S'
_chemical_formula_weight         559.55

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.4410(2)
_cell_length_b                   12.2811(2)
_cell_length_c                   31.7359(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.7940(10)
_cell_angle_gamma                90
_cell_volume                     5911.68(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    109079
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_number            87350
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             17107
_reflns_number_gt                11466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+26.9765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17107
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.87789(2) 0.67683(3) 0.47614(2) 0.02200(8) Uani 1 1 d . . . . .
S1 S 0.86235(9) 0.92468(10) 0.43212(5) 0.0477(3) Uani 1 1 d . . . . .
O1 O 0.77371(18) 0.7299(3) 0.46618(10) 0.0315(7) Uani 1 1 d . . . . .
O2 O 0.86972(19) 0.5464(2) 0.49357(10) 0.0301(7) Uani 1 1 d . . . . .
O3 O 0.92316(18) 0.7397(2) 0.53216(10) 0.0269(6) Uani 1 1 d . . . . .
O4 O 0.88568(18) 0.6507(3) 0.41733(10) 0.0307(7) Uani 1 1 d . . . . .
O5 O 0.9254(2) 0.8493(2) 0.45938(11) 0.0332(7) Uani 1 1 d . . . . .
N8 N 1.0275(2) 0.6514(3) 0.47728(11) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.9911(2) 0.7109(3) 0.56382(13) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.9789(3) 0.7007(3) 0.60644(14) 0.0266(8) Uani 1 1 d . . . . .
C3 C 1.0535(3) 0.6746(4) 0.63705(13) 0.0281(8) Uani 1 1 d . . . . .
H3 H 1.046537 0.665886 0.665974 0.034 Uiso 1 1 calc R U . . .
C4 C 1.1378(3) 0.6605(3) 0.62774(13) 0.0267(8) Uani 1 1 d . . . . .
C5 C 1.1464(3) 0.6727(4) 0.58544(13) 0.0282(8) Uani 1 1 d . . . . .
H5 H 1.202803 0.663059 0.578170 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0757(3) 0.6985(3) 0.55325(13) 0.0248(8) Uani 1 1 d . . . . .
C7 C 1.0876(3) 0.7197(4) 0.50814(13) 0.0266(8) Uani 1 1 d . . . . .
H7A H 1.075873 0.797531 0.501117 0.032 Uiso 1 1 calc R U . . .
H7B H 1.149395 0.704024 0.505719 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0417(3) 0.6636(3) 0.43269(13) 0.0254(8) Uani 1 1 d . . . . .
H9A H 1.096708 0.626480 0.429058 0.030 Uiso 1 1 calc R U . . .
H9B H 1.046178 0.741567 0.425467 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9622(3) 0.6117(3) 0.40385(13) 0.0253(8) Uani 1 1 d . . . . .
H10 H 0.965483 0.530966 0.408031 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9590(3) 0.6362(4) 0.35686(14) 0.0298(9) Uani 1 1 d . . . . .
C12 C 1.0230(3) 0.5932(4) 0.33616(15) 0.0338(10) Uani 1 1 d . . . . .
H12 H 1.068558 0.549269 0.351828 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0215(3) 0.6131(4) 0.29315(17) 0.0426(12) Uani 1 1 d . . . . .
H13 H 1.066936 0.584879 0.279845 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9543(4) 0.6739(6) 0.26942(18) 0.0580(16) Uani 1 1 d . . . . .
H14 H 0.951589 0.685535 0.239613 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8909(4) 0.7174(6) 0.2902(2) 0.0674(19) Uani 1 1 d . . . . .
H15 H 0.844925 0.760657 0.274450 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8930(4) 0.6992(5) 0.33338(17) 0.0473(13) Uani 1 1 d . . . . .
H16 H 0.848983 0.730188 0.346947 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8885(3) 0.7212(4) 0.61864(15) 0.0305(9) Uani 1 1 d . . . . .
C18 C 0.8181(3) 0.6435(4) 0.59492(16) 0.0380(11) Uani 1 1 d . . . . .
H18A H 0.808374 0.658684 0.564080 0.057 Uiso 1 1 calc R U . . .
H18B H 0.762876 0.653976 0.605395 0.057 Uiso 1 1 calc R U . . .
H18C H 0.838059 0.568076 0.600134 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8606(3) 0.8397(4) 0.60782(18) 0.0410(11) Uani 1 1 d . . . . .
H19A H 0.905295 0.889230 0.623326 0.061 Uiso 1 1 calc R U . . .
H19B H 0.803856 0.853864 0.616341 0.061 Uiso 1 1 calc R U . . .
H19C H 0.854942 0.851616 0.576883 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8915(3) 0.7051(4) 0.66728(15) 0.0388(11) Uani 1 1 d . . . . .
H20A H 0.908441 0.629906 0.675221 0.058 Uiso 1 1 calc R U . . .
H20B H 0.833181 0.720101 0.673913 0.058 Uiso 1 1 calc R U . . .
H20C H 0.934795 0.755171 0.683485 0.058 Uiso 1 1 calc R U . . .
C21 C 1.2195(3) 0.6332(4) 0.66194(15) 0.0349(10) Uani 1 1 d . . . . .
C22 C 1.1960(3) 0.6123(5) 0.70587(16) 0.0471(13) Uani 1 1 d . . . . .
H22A H 1.169120 0.677777 0.715489 0.071 Uiso 1 1 calc R U . . .
H22B H 1.249546 0.593973 0.726507 0.071 Uiso 1 1 calc R U . . .
H22C H 1.154187 0.551571 0.703801 0.071 Uiso 1 1 calc R U . . .
C23 C 1.2841(4) 0.7298(5) 0.66539(19) 0.0558(16) Uani 1 1 d . . . . .
H23A H 1.295173 0.748013 0.636807 0.084 Uiso 1 1 calc R U . . .
H23B H 1.339728 0.709889 0.684130 0.084 Uiso 1 1 calc R U . . .
H23C H 1.258405 0.792890 0.677416 0.084 Uiso 1 1 calc R U . . .
C24 C 1.2648(3) 0.5306(5) 0.64848(17) 0.0480(13) Uani 1 1 d . . . . .
H24A H 1.224237 0.468632 0.646683 0.072 Uiso 1 1 calc R U . . .
H24B H 1.318012 0.515064 0.669763 0.072 Uiso 1 1 calc R U . . .
H24C H 1.280877 0.542712 0.620408 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8166(5) 1.0032(5) 0.4692(3) 0.102(4) Uani 1 1 d . . . . .
H25A H 0.772167 0.959988 0.480080 0.154 Uiso 1 1 calc R U . . .
H25B H 0.788939 1.068569 0.454906 0.154 Uiso 1 1 calc R U . . .
H25C H 0.863321 1.024461 0.493111 0.154 Uiso 1 1 calc R U . . .
C26 C 0.9327(5) 1.0259(5) 0.4162(3) 0.077(2) Uani 1 1 d . . . . .
H26A H 0.973625 1.052445 0.441525 0.115 Uiso 1 1 calc R U . . .
H26B H 0.896946 1.086632 0.402527 0.115 Uiso 1 1 calc R U . . .
H26C H 0.966171 0.994160 0.395886 0.115 Uiso 1 1 calc R U . . .
Mo1B Mo 0.39870(2) 0.82160(3) 0.52239(2) 0.02142(8) Uani 1 1 d . . . . .
S1B S 0.41625(9) 0.57072(9) 0.56134(4) 0.0386(3) Uani 1 1 d . . . . .
O1B O 0.30387(18) 0.7630(2) 0.53269(10) 0.0301(6) Uani 1 1 d . . . . .
O2B O 0.37265(19) 0.9523(2) 0.50668(11) 0.0327(7) Uani 1 1 d . . . . .
O3B O 0.39862(18) 0.7640(2) 0.46555(9) 0.0264(6) Uani 1 1 d . . . . .
O4B O 0.45487(19) 0.8439(3) 0.58086(10) 0.0301(7) Uani 1 1 d . . . . .
O5B O 0.46306(19) 0.6486(2) 0.53619(10) 0.0306(7) Uani 1 1 d . . . . .
N8B N 0.5458(2) 0.8525(3) 0.51937(11) 0.0220(7) Uani 1 1 d . . . . .
C1B C 0.4398(3) 0.7937(3) 0.43288(13) 0.0240(8) Uani 1 1 d . . . . .
C2B C 0.3921(3) 0.8009(4) 0.39096(14) 0.0287(9) Uani 1 1 d . . . . .
C3B C 0.4402(3) 0.8262(4) 0.35902(13) 0.0288(8) Uani 1 1 d . . . . .
H3B H 0.409250 0.830700 0.330227 0.035 Uiso 1 1 calc R U . . .
C4B C 0.5309(3) 0.8452(4) 0.36698(14) 0.0297(9) Uani 1 1 d . . . . .
C5B C 0.5749(3) 0.8362(3) 0.40910(13) 0.0264(8) Uani 1 1 d . . . . .
H5B H 0.636728 0.848178 0.415437 0.032 Uiso 1 1 calc R U . . .
C6B C 0.5317(2) 0.8102(3) 0.44224(13) 0.0227(8) Uani 1 1 d . . . . .
C7B C 0.5816(2) 0.7907(3) 0.48660(13) 0.0244(8) Uani 1 1 d . . . . .
H7BA H 0.579969 0.711973 0.493159 0.029 Uiso 1 1 calc R U . . .
H7BB H 0.644001 0.811494 0.487959 0.029 Uiso 1 1 calc R U . . .
C9B C 0.5971(3) 0.8366(4) 0.56285(13) 0.0260(8) Uani 1 1 d . . . . .
H9BA H 0.653884 0.876026 0.566144 0.031 Uiso 1 1 calc R U . . .
H9BB H 0.609639 0.758221 0.568241 0.031 Uiso 1 1 calc R U . . .
C10B C 0.5425(3) 0.8805(4) 0.59444(14) 0.0277(9) Uani 1 1 d . . . . .
H10B H 0.543767 0.961934 0.594138 0.033 Uiso 1 1 calc R U . . .
C11B C 0.5791(3) 0.8403(4) 0.63880(14) 0.0354(10) Uani 1 1 d . . . . .
C12B C 0.6461(3) 0.8948(6) 0.66554(19) 0.0551(16) Uani 1 1 d . . . . .
H12B H 0.666088 0.962988 0.656915 0.066 Uiso 1 1 calc R U . . .
C13B C 0.6848(4) 0.8503(8) 0.7053(2) 0.080(3) Uani 1 1 d . . . . .
H13B H 0.731038 0.888133 0.723416 0.096 Uiso 1 1 calc R U . . .
C14B C 0.6563(6) 0.7536(9) 0.7178(2) 0.097(3) Uani 1 1 d . . . . .
H14B H 0.683523 0.723531 0.744590 0.116 Uiso 1 1 calc R U . . .
C15B C 0.5896(7) 0.6988(8) 0.6927(2) 0.100(3) Uani 1 1 d . . . . .
H15B H 0.569932 0.631357 0.702205 0.120 Uiso 1 1 calc R U . . .
C16B C 0.5496(5) 0.7417(6) 0.65298(19) 0.0674(19) Uani 1 1 d . . . . .
H16B H 0.502457 0.703652 0.635591 0.081 Uiso 1 1 calc R U . . .
C17B C 0.2926(3) 0.7767(4) 0.38035(15) 0.0346(10) Uani 1 1 d . . . . .
C18B C 0.2411(3) 0.8560(5) 0.40378(17) 0.0430(12) Uani 1 1 d . . . . .
H18D H 0.260510 0.847806 0.434833 0.065 Uiso 1 1 calc R U . . .
H18E H 0.177935 0.840056 0.396063 0.065 Uiso 1 1 calc R U . . .
H18F H 0.252012 0.930856 0.395413 0.065 Uiso 1 1 calc R U . . .
C19B C 0.2756(3) 0.6584(4) 0.39332(18) 0.0458(13) Uani 1 1 d . . . . .
H19D H 0.311230 0.608369 0.379568 0.069 Uiso 1 1 calc R U . . .
H19E H 0.213008 0.640870 0.384067 0.069 Uiso 1 1 calc R U . . .
H19F H 0.291816 0.650916 0.424550 0.069 Uiso 1 1 calc R U . . .
C20B C 0.2558(3) 0.7842(6) 0.33213(17) 0.0536(15) Uani 1 1 d . . . . .
H20D H 0.264890 0.858022 0.322040 0.080 Uiso 1 1 calc R U . . .
H20E H 0.192602 0.767667 0.326705 0.080 Uiso 1 1 calc R U . . .
H20F H 0.286402 0.731816 0.316797 0.080 Uiso 1 1 calc R U . . .
C21B C 0.5822(3) 0.8724(4) 0.33098(15) 0.0374(11) Uani 1 1 d . . . . .
C22B C 0.5213(4) 0.8808(6) 0.28712(17) 0.0597(17) Uani 1 1 d . . . . .
H22D H 0.490648 0.811405 0.280201 0.090 Uiso 1 1 calc R U . . .
H22E H 0.556334 0.897775 0.265207 0.090 Uiso 1 1 calc R U . . .
H22F H 0.477946 0.938743 0.287862 0.090 Uiso 1 1 calc R U . . .
C23B C 0.6501(4) 0.7827(6) 0.32907(19) 0.0607(17) Uani 1 1 d . . . . .
H23D H 0.690997 0.778551 0.356654 0.091 Uiso 1 1 calc R U . . .
H23E H 0.683035 0.799294 0.306291 0.091 Uiso 1 1 calc R U . . .
H23F H 0.619819 0.712687 0.323041 0.091 Uiso 1 1 calc R U . . .
C24B C 0.6292(4) 0.9815(5) 0.3408(2) 0.0608(17) Uani 1 1 d . . . . .
H24D H 0.585495 1.039117 0.341190 0.091 Uiso 1 1 calc R U . . .
H24E H 0.663791 0.997611 0.318583 0.091 Uiso 1 1 calc R U . . .
H24F H 0.668575 0.977718 0.368802 0.091 Uiso 1 1 calc R U . . .
C25B C 0.3423(4) 0.4977(4) 0.5221(2) 0.0635(19) Uani 1 1 d . . . . .
H25D H 0.293281 0.545211 0.509449 0.095 Uiso 1 1 calc R U . . .
H25E H 0.319425 0.434649 0.535414 0.095 Uiso 1 1 calc R U . . .
H25F H 0.373287 0.472797 0.499552 0.095 Uiso 1 1 calc R U . . .
C26B C 0.4956(4) 0.4661(4) 0.5772(2) 0.0569(16) Uani 1 1 d . . . . .
H26D H 0.517479 0.439505 0.551994 0.085 Uiso 1 1 calc R U . . .
H26E H 0.468186 0.405905 0.590149 0.085 Uiso 1 1 calc R U . . .
H26F H 0.544936 0.495284 0.598139 0.085 Uiso 1 1 calc R U . . .
H8B H 0.553(3) 0.920(4) 0.5142(13) 0.015(10) Uiso 1 1 d . . . . .
H8 H 1.042(3) 0.583(4) 0.4845(15) 0.027(12) Uiso 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 O2 1.707(3) . yes
Mo1 O1 1.709(3) . yes
Mo1 O4 1.920(3) . yes
Mo1 O3 1.944(3) . yes
Mo1 N8 2.324(3) . yes
Mo1 O5 2.336(3) . yes
S1 O5 1.496(3) . ?
S1 C25 1.767(7) . ?
S1 C26 1.785(6) . ?
O3 C1 1.356(5) . ?
O4 C10 1.414(5) . ?
N8 C7 1.478(5) . ?
N8 C9 1.479(5) . ?
N8 H8 0.89(5) . ?
C1 C2 1.406(6) . ?
C1 C6 1.417(5) . ?
C2 C3 1.399(6) . ?
C2 C17 1.537(6) . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C21 1.539(6) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.526(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(6) . ?
C10 H10 1.0000 . ?
C11 C16 1.381(6) . ?
C11 C12 1.390(6) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.534(6) . ?
C17 C19 1.539(6) . ?
C17 C20 1.548(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(7) . ?
C21 C24 1.540(7) . ?
C21 C23 1.540(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Mo1B O2B 1.706(3) . yes
Mo1B O1B 1.717(3) . yes
Mo1B O4B 1.915(3) . yes
Mo1B O3B 1.937(3) . yes
Mo1B N8B 2.323(3) . yes
Mo1B O5B 2.351(3) . yes
S1B O5B 1.514(3) . ?
S1B C25B 1.769(6) . ?
S1B C26B 1.782(5) . ?
O3B C1B 1.363(5) . ?
O4B C10B 1.415(5) . ?
N8B C9B 1.470(5) . ?
N8B C7B 1.476(5) . ?
N8B H8B 0.86(4) . ?
C1B C2B 1.397(6) . ?
C1B C6B 1.409(5) . ?
C2B C3B 1.399(6) . ?
C2B C17B 1.540(6) . ?
C3B C4B 1.396(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(6) . ?
C4B C21B 1.544(6) . ?
C5B C6B 1.384(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.493(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C9B C10B 1.524(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.499(6) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.382(7) . ?
C11B C16B 1.398(8) . ?
C12B C13B 1.401(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.352(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.357(13) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.399(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C20B 1.532(7) . ?
C17B C18B 1.535(7) . ?
C17B C19B 1.546(7) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C24B 1.528(8) . ?
C21B C22B 1.530(7) . ?
C21B C23B 1.530(7) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 107.08(14) . . ?
O2 Mo1 O4 100.37(14) . . ?
O1 Mo1 O4 96.43(14) . . ?
O2 Mo1 O3 96.44(14) . . ?
O1 Mo1 O3 100.52(14) . . ?
O4 Mo1 O3 151.43(12) . . ?
O2 Mo1 N8 90.14(13) . . ?
O1 Mo1 N8 162.19(14) . . ?
O4 Mo1 N8 75.50(12) . . ?
O3 Mo1 N8 81.55(11) . . ?
O2 Mo1 O5 166.01(12) . . ?
O1 Mo1 O5 86.38(13) . . ?
O4 Mo1 O5 81.41(13) . . ?
O3 Mo1 O5 76.92(12) . . ?
N8 Mo1 O5 76.80(11) . . ?
O5 S1 C25 104.5(4) . . ?
O5 S1 C26 103.3(3) . . ?
C25 S1 C26 98.6(3) . . ?
C1 O3 Mo1 132.1(2) . . ?
C10 O4 Mo1 124.0(2) . . ?
S1 O5 Mo1 119.64(18) . . ?
C7 N8 C9 112.9(3) . . ?
C7 N8 Mo1 115.7(2) . . ?
C9 N8 Mo1 107.2(2) . . ?
C7 N8 H8 106(3) . . ?
C9 N8 H8 106(3) . . ?
Mo1 N8 H8 109(3) . . ?
O3 C1 C2 120.8(3) . . ?
O3 C1 C6 118.2(4) . . ?
C2 C1 C6 120.9(4) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C17 122.1(4) . . ?
C1 C2 C17 121.3(4) . . ?
C4 C3 C2 124.1(4) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 C21 119.6(4) . . ?
C3 C4 C21 123.4(4) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C7 121.6(4) . . ?
C1 C6 C7 119.4(4) . . ?
N8 C7 C6 111.1(3) . . ?
N8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N8 C9 C10 106.6(3) . . ?
N8 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
N8 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O4 C10 C11 110.8(3) . . ?
O4 C10 C9 107.5(3) . . ?
C11 C10 C9 112.5(3) . . ?
O4 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C9 C10 H10 108.6 . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C10 121.9(4) . . ?
C12 C11 C10 119.7(4) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.3(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C11 C16 C15 120.3(5) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C2 111.6(4) . . ?
C18 C17 C19 109.6(4) . . ?
C2 C17 C19 109.1(4) . . ?
C18 C17 C20 107.2(4) . . ?
C2 C17 C20 111.8(4) . . ?
C19 C17 C20 107.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 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 . . ?
C22 C21 C4 112.1(4) . . ?
C22 C21 C24 108.3(4) . . ?
C4 C21 C24 109.7(4) . . ?
C22 C21 C23 109.1(4) . . ?
C4 C21 C23 108.4(4) . . ?
C24 C21 C23 109.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2B Mo1B O1B 106.69(14) . . ?
O2B Mo1B O4B 100.84(15) . . ?
O1B Mo1B O4B 97.06(14) . . ?
O2B Mo1B O3B 96.46(14) . . ?
O1B Mo1B O3B 99.92(13) . . ?
O4B Mo1B O3B 151.10(12) . . ?
O2B Mo1B N8B 90.76(13) . . ?
O1B Mo1B N8B 162.13(13) . . ?
O4B Mo1B N8B 75.38(12) . . ?
O3B Mo1B N8B 81.45(12) . . ?
O2B Mo1B O5B 166.54(12) . . ?
O1B Mo1B O5B 86.08(12) . . ?
O4B Mo1B O5B 81.34(12) . . ?
O3B Mo1B O5B 76.71(12) . . ?
N8B Mo1B O5B 76.86(11) . . ?
O5B S1B C25B 104.9(3) . . ?
O5B S1B C26B 103.5(2) . . ?
C25B S1B C26B 98.8(3) . . ?
C1B O3B Mo1B 133.7(3) . . ?
C10B O4B Mo1B 125.1(3) . . ?
S1B O5B Mo1B 116.26(16) . . ?
C9B N8B C7B 112.7(3) . . ?
C9B N8B Mo1B 107.4(2) . . ?
C7B N8B Mo1B 116.3(2) . . ?
C9B N8B H8B 104(3) . . ?
C7B N8B H8B 107(3) . . ?
Mo1B N8B H8B 109(3) . . ?
O3B C1B C2B 120.3(4) . . ?
O3B C1B C6B 118.2(4) . . ?
C2B C1B C6B 121.4(4) . . ?
C1B C2B C3B 116.6(4) . . ?
C1B C2B C17B 121.5(4) . . ?
C3B C2B C17B 121.8(4) . . ?
C4B C3B C2B 123.8(4) . . ?
C4B C3B H3B 118.1 . . ?
C2B C3B H3B 118.1 . . ?
C5B C4B C3B 117.1(4) . . ?
C5B C4B C21B 120.3(4) . . ?
C3B C4B C21B 122.6(4) . . ?
C6B C5B C4B 122.2(4) . . ?
C6B C5B H5B 118.9 . . ?
C4B C5B H5B 118.9 . . ?
C5B C6B C1B 118.9(4) . . ?
C5B C6B C7B 121.1(3) . . ?
C1B C6B C7B 119.8(3) . . ?
N8B C7B C6B 112.7(3) . . ?
N8B C7B H7BA 109.0 . . ?
C6B C7B H7BA 109.0 . . ?
N8B C7B H7BB 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
N8B C9B C10B 107.7(3) . . ?
N8B C9B H9BA 110.2 . . ?
C10B C9B H9BA 110.2 . . ?
N8B C9B H9BB 110.2 . . ?
C10B C9B H9BB 110.2 . . ?
H9BA C9B H9BB 108.5 . . ?
O4B C10B C11B 110.6(4) . . ?
O4B C10B C9B 107.6(3) . . ?
C11B C10B C9B 110.1(3) . . ?
O4B C10B H10B 109.5 . . ?
C11B C10B H10B 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C12B C11B C16B 118.3(5) . . ?
C12B C11B C10B 121.6(5) . . ?
C16B C11B C10B 120.0(5) . . ?
C11B C12B C13B 120.5(7) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B H12B 119.7 . . ?
C14B C13B C12B 120.0(7) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 121.1(7) . . ?
C13B C14B H14B 119.4 . . ?
C15B C14B H14B 119.4 . . ?
C14B C15B C16B 120.0(8) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 120.1(7) . . ?
C11B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C20B C17B C18B 108.5(4) . . ?
C20B C17B C2B 112.0(4) . . ?
C18B C17B C2B 111.0(4) . . ?
C20B C17B C19B 105.9(4) . . ?
C18B C17B C19B 109.8(4) . . ?
C2B C17B C19B 109.6(4) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C24B C21B C22B 108.2(5) . . ?
C24B C21B C23B 109.6(5) . . ?
C22B C21B C23B 108.8(5) . . ?
C24B C21B C4B 109.3(4) . . ?
C22B C21B C4B 112.0(4) . . ?
C23B C21B C4B 108.9(4) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
S1B C25B H25D 109.5 . . ?
S1B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
S1B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
S1B C26B H26D 109.5 . . ?
S1B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
S1B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
C25 S1 O5 Mo1 92.5(3) . . . . ?
C26 S1 O5 Mo1 -164.8(3) . . . . ?
Mo1 O3 C1 C2 -130.2(3) . . . . ?
Mo1 O3 C1 C6 53.9(5) . . . . ?
O3 C1 C2 C3 -177.8(4) . . . . ?
C6 C1 C2 C3 -1.9(6) . . . . ?
O3 C1 C2 C17 0.2(6) . . . . ?
C6 C1 C2 C17 176.1(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C17 C2 C3 C4 -176.8(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C2 C3 C4 C21 179.2(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C21 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C4 C5 C6 C7 175.3(4) . . . . ?
O3 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
O3 C1 C6 C7 1.3(6) . . . . ?
C2 C1 C6 C7 -174.6(4) . . . . ?
C9 N8 C7 C6 -175.7(3) . . . . ?
Mo1 N8 C7 C6 60.3(4) . . . . ?
C5 C6 C7 N8 127.2(4) . . . . ?
C1 C6 C7 N8 -56.3(5) . . . . ?
C7 N8 C9 C10 -166.5(3) . . . . ?
Mo1 N8 C9 C10 -37.9(3) . . . . ?
Mo1 O4 C10 C11 -160.3(3) . . . . ?
Mo1 O4 C10 C9 -37.0(4) . . . . ?
N8 C9 C10 O4 47.1(4) . . . . ?
N8 C9 C10 C11 169.3(3) . . . . ?
O4 C10 C11 C16 6.6(6) . . . . ?
C9 C10 C11 C16 -113.7(5) . . . . ?
O4 C10 C11 C12 -172.4(4) . . . . ?
C9 C10 C11 C12 67.3(5) . . . . ?
C16 C11 C12 C13 0.4(7) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C15 2.5(10) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
C10 C11 C16 C15 -178.2(6) . . . . ?
C14 C15 C16 C11 -0.3(11) . . . . ?
C3 C2 C17 C18 -122.1(5) . . . . ?
C1 C2 C17 C18 60.0(5) . . . . ?
C3 C2 C17 C19 116.6(5) . . . . ?
C1 C2 C17 C19 -61.3(5) . . . . ?
C3 C2 C17 C20 -2.1(6) . . . . ?
C1 C2 C17 C20 -179.9(4) . . . . ?
C5 C4 C21 C22 -174.6(4) . . . . ?
C3 C4 C21 C22 5.7(6) . . . . ?
C5 C4 C21 C24 -54.2(6) . . . . ?
C3 C4 C21 C24 126.1(5) . . . . ?
C5 C4 C21 C23 65.0(6) . . . . ?
C3 C4 C21 C23 -114.7(5) . . . . ?
C25B S1B O5B Mo1B 91.2(3) . . . . ?
C26B S1B O5B Mo1B -165.7(3) . . . . ?
Mo1B O3B C1B C2B -132.7(4) . . . . ?
Mo1B O3B C1B C6B 51.0(5) . . . . ?
O3B C1B C2B C3B -176.7(4) . . . . ?
C6B C1B C2B C3B -0.6(6) . . . . ?
O3B C1B C2B C17B 0.5(6) . . . . ?
C6B C1B C2B C17B 176.6(4) . . . . ?
C1B C2B C3B C4B -0.7(7) . . . . ?
C17B C2B C3B C4B -177.8(4) . . . . ?
C2B C3B C4B C5B 1.2(7) . . . . ?
C2B C3B C4B C21B 179.7(4) . . . . ?
C3B C4B C5B C6B -0.4(7) . . . . ?
C21B C4B C5B C6B -179.0(4) . . . . ?
C4B C5B C6B C1B -0.8(6) . . . . ?
C4B C5B C6B C7B 174.2(4) . . . . ?
O3B C1B C6B C5B 177.5(4) . . . . ?
C2B C1B C6B C5B 1.3(6) . . . . ?
O3B C1B C6B C7B 2.5(6) . . . . ?
C2B C1B C6B C7B -173.7(4) . . . . ?
C9B N8B C7B C6B -177.7(3) . . . . ?
Mo1B N8B C7B C6B 57.6(4) . . . . ?
C5B C6B C7B N8B 130.7(4) . . . . ?
C1B C6B C7B N8B -54.4(5) . . . . ?
C7B N8B C9B C10B -166.5(3) . . . . ?
Mo1B N8B C9B C10B -37.1(4) . . . . ?
Mo1B O4B C10B C11B -153.1(3) . . . . ?
Mo1B O4B C10B C9B -32.8(5) . . . . ?
N8B C9B C10B O4B 44.1(4) . . . . ?
N8B C9B C10B C11B 164.7(4) . . . . ?
O4B C10B C11B C12B -154.6(4) . . . . ?
C9B C10B C11B C12B 86.6(5) . . . . ?
O4B C10B C11B C16B 29.7(6) . . . . ?
C9B C10B C11B C16B -89.0(6) . . . . ?
C16B C11B C12B C13B 1.7(8) . . . . ?
C10B C11B C12B C13B -174.0(5) . . . . ?
C11B C12B C13B C14B -0.3(10) . . . . ?
C12B C13B C14B C15B -0.9(13) . . . . ?
C13B C14B C15B C16B 0.7(14) . . . . ?
C12B C11B C16B C15B -1.9(10) . . . . ?
C10B C11B C16B C15B 173.9(6) . . . . ?
C14B C15B C16B C11B 0.7(13) . . . . ?
C1B C2B C17B C20B -177.1(5) . . . . ?
C3B C2B C17B C20B -0.1(7) . . . . ?
C1B C2B C17B C18B 61.5(6) . . . . ?
C3B C2B C17B C18B -121.5(5) . . . . ?
C1B C2B C17B C19B -59.9(6) . . . . ?
C3B C2B C17B C19B 117.1(5) . . . . ?
C5B C4B C21B C24B -58.9(6) . . . . ?
C3B C4B C21B C24B 122.6(5) . . . . ?
C5B C4B C21B C22B -178.9(5) . . . . ?
C3B C4B C21B C22B 2.7(7) . . . . ?
C5B C4B C21B C23B 60.8(6) . . . . ?
C3B C4B C21B C23B -117.7(5) . . . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.120

# SQUEEZE RESULTS (Version =  20117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.034 0.016 0.258 225 42 ' '
2 -0.034 -0.016 0.742 226 42 ' '
3 0.534 0.484 0.758 225 42 ' '
4 0.466 0.516 0.242 226 42 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The contribution of the missing solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2015).
;



