# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_jcm2216a
_database_code_depnum_ccdc_archive 'CCDC 1850351'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H80 Mo2 N4'
_chemical_formula_weight         977.10

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'
Mo Mo -1.6832 0.6857 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.4539(6)
_cell_length_b                   11.5987(3)
_cell_length_c                   18.4225(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6820(10)
_cell_angle_gamma                90
_cell_volume                     5009.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            57044
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6234
_reflns_number_gt                4967
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0513P)²+6.1587P] 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         6234
_refine_ls_number_parameters     288
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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 0.24007(2) 0.78520(2) 0.94917(2) 0.02000(7) Uani 1 1 d . . . . .
N1 N 0.15742(8) 0.84271(16) 0.98143(10) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.32018(8) 0.73430(15) 0.90578(10) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.14377(10) 0.82092(19) 1.04951(12) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.1078 0.8451 1.0664 0.025 Uiso 1 1 calc R U . . .
C2 C 0.12085(10) 0.9162(2) 0.93834(12) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.11085(11) 1.0319(2) 0.95880(13) 0.0289(5) Uani 1 1 d . . . . .
C4 C 0.07700(13) 1.1000(3) 0.91223(17) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.0697 1.1777 0.9254 0.052 Uiso 1 1 calc R U . . .
C5 C 0.05394(13) 1.0589(3) 0.84827(18) 0.0483(8) Uani 1 1 d . . . . .
H5 H 0.0314 1.1077 0.8176 0.058 Uiso 1 1 calc R U . . .
C6 C 0.06372(12) 0.9455(3) 0.82859(15) 0.0404(7) Uani 1 1 d . . . . .
H6 H 0.0475 0.9166 0.7844 0.048 Uiso 1 1 calc R U . . .
C7 C 0.09697(10) 0.8734(2) 0.87274(13) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.13420(13) 1.0857(2) 1.02804(15) 0.0368(6) Uani 1 1 d . . . . .
H8 H 0.1616 1.0298 1.0512 0.044 Uiso 1 1 calc R U . . .
C9 C 0.16655(16) 1.1979(2) 1.01475(19) 0.0514(8) Uani 1 1 d . . . . .
H9A H 0.1965 1.1839 0.9798 0.077 Uiso 1 1 calc R U . . .
H9B H 0.1838 1.2254 1.0606 0.077 Uiso 1 1 calc R U . . .
H9C H 0.1400 1.2562 0.9952 0.077 Uiso 1 1 calc R U . . .
C10 C 0.08629(17) 1.1069(3) 1.08142(19) 0.0613(10) Uani 1 1 d . . . . .
H10A H 0.0591 1.1628 1.0605 0.092 Uiso 1 1 calc R U . . .
H10B H 0.1026 1.1372 1.1271 0.092 Uiso 1 1 calc R U . . .
H10C H 0.0665 1.0341 1.0907 0.092 Uiso 1 1 calc R U . . .
C11 C 0.10438(12) 0.7478(2) 0.85167(14) 0.0336(6) Uani 1 1 d . . . . .
H11 H 0.1433 0.7234 0.8690 0.040 Uiso 1 1 calc R U . . .
C12 C 0.06181(16) 0.6733(3) 0.8897(2) 0.0560(9) Uani 1 1 d . . . . .
H12A H 0.0660 0.6847 0.9423 0.084 Uiso 1 1 calc R U . . .
H12B H 0.0687 0.5921 0.8781 0.084 Uiso 1 1 calc R U . . .
H12C H 0.0231 0.6947 0.8735 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1001(2) 0.7258(3) 0.77032(18) 0.0708(12) Uani 1 1 d . . . . .
H13A H 0.0604 0.7358 0.7531 0.106 Uiso 1 1 calc R U . . .
H13B H 0.1125 0.6469 0.7602 0.106 Uiso 1 1 calc R U . . .
H13C H 0.1245 0.7806 0.7452 0.106 Uiso 1 1 calc R U . . .
C14 C 0.34150(10) 0.77198(19) 0.83692(12) 0.0222(5) Uani 1 1 d . . . . .
C15 C 0.38530(10) 0.8540(2) 0.83454(13) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.40331(12) 0.8910(2) 0.76643(14) 0.0353(6) Uani 1 1 d . . . . .
H16 H 0.4338 0.9446 0.7639 0.042 Uiso 1 1 calc R U . . .
C17 C 0.37769(13) 0.8512(3) 0.70330(14) 0.0426(7) Uani 1 1 d . . . . .
H17 H 0.3899 0.8785 0.6577 0.051 Uiso 1 1 calc R U . . .
C18 C 0.33426(13) 0.7717(3) 0.70638(14) 0.0397(7) Uani 1 1 d . . . . .
H18 H 0.3165 0.7451 0.6625 0.048 Uiso 1 1 calc R U . . .
C19 C 0.31575(11) 0.7296(2) 0.77226(13) 0.0294(5) Uani 1 1 d . . . . .
C20 C 0.41536(11) 0.9040(2) 0.90165(14) 0.0291(5) Uani 1 1 d . . . . .
H20 H 0.3939 0.8783 0.9449 0.035 Uiso 1 1 calc R U . . .
C21 C 0.41563(13) 1.0361(2) 0.90135(16) 0.0395(6) Uani 1 1 d . . . . .
H21A H 0.4384 1.0638 0.8612 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4322 1.0644 0.9474 0.059 Uiso 1 1 calc R U . . .
H21C H 0.3764 1.0645 0.8953 0.059 Uiso 1 1 calc R U . . .
C22 C 0.47603(12) 0.8576(3) 0.91017(18) 0.0460(7) Uani 1 1 d . . . . .
H22A H 0.4749 0.7738 0.9167 0.069 Uiso 1 1 calc R U . . .
H22B H 0.4950 0.8932 0.9527 0.069 Uiso 1 1 calc R U . . .
H22C H 0.4972 0.8761 0.8666 0.069 Uiso 1 1 calc R U . . .
C23 C 0.27167(12) 0.6336(3) 0.77338(14) 0.0377(6) Uani 1 1 d . . . . .
H23 H 0.2469 0.6472 0.8158 0.045 Uiso 1 1 calc R U . . .
C24 C 0.30053(17) 0.5177(3) 0.7842(2) 0.0609(10) Uani 1 1 d . . . . .
H24A H 0.3234 0.5001 0.7419 0.091 Uiso 1 1 calc R U . . .
H24B H 0.2715 0.4579 0.7898 0.091 Uiso 1 1 calc R U . . .
H24C H 0.3254 0.5203 0.8278 0.091 Uiso 1 1 calc R U . . .
C25 C 0.23311(18) 0.6290(4) 0.7050(2) 0.0741(12) Uani 1 1 d . . . . .
H25A H 0.2162 0.7052 0.6961 0.111 Uiso 1 1 calc R U . . .
H25B H 0.2027 0.5724 0.7118 0.111 Uiso 1 1 calc R U . . .
H25C H 0.2557 0.6066 0.6634 0.111 Uiso 1 1 calc R U . . .
C26 C 0.27179(12) 0.9568(2) 0.96946(14) 0.0329(6) Uani 1 1 d . . . . .
H26A H 0.3012 0.9733 0.9334 0.039 Uiso 1 1 calc R U . . .
H26B H 0.2400 1.0114 0.9601 0.039 Uiso 1 1 calc R U . . .
C27 C 0.29737(16) 0.9830(3) 1.04430(18) 0.0503(8) Uani 1 1 d . . . . .
H27A H 0.2727(14) 0.961(3) 1.083(2) 0.075 Uiso 1 1 d D U . . .
H27B H 0.3330(14) 0.935(3) 1.056(2) 0.075 Uiso 1 1 d D U . . .
H27C H 0.3101(15) 1.060(3) 1.053(2) 0.075 Uiso 1 1 d D 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 Mo1 2.0832(4) 7_567 ?
Mo1 N2 2.1462(19) . ?
Mo1 N1 2.1502(18) . ?
Mo1 C26 2.154(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.432(3) . ?
N2 C1 1.328(3) 7_567 ?
N2 C14 1.445(3) . ?
C1 N2 1.328(3) 7_567 ?
C1 H1 0.9500 . ?
C2 C7 1.407(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.396(4) . ?
C3 C8 1.508(4) . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C11 1.519(4) . ?
C8 C9 1.529(4) . ?
C8 C10 1.535(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(4) . ?
C11 C13 1.521(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(3) . ?
C14 C19 1.408(3) . ?
C15 C16 1.403(3) . ?
C15 C20 1.520(3) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.521(4) . ?
C20 C22 1.525(4) . ?
C20 C21 1.532(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(4) . ?
C23 C25 1.529(4) . ?
C23 H23 1.0000 . ?
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 C27 1.518(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.96(3) . ?
C27 H27B 1.02(3) . ?
C27 H27C 0.96(3) . ?

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
Mo1 Mo1 N2 92.97(5) 7_567 . ?
Mo1 Mo1 N1 93.03(5) 7_567 . ?
N2 Mo1 N1 173.99(7) . . ?
Mo1 Mo1 C26 98.00(7) 7_567 . ?
N2 Mo1 C26 90.98(9) . . ?
N1 Mo1 C26 88.56(9) . . ?
C1 N1 C2 118.66(19) . . ?
C1 N1 Mo1 116.51(15) . . ?
C2 N1 Mo1 124.15(14) . . ?
C1 N2 C14 117.40(19) 7_567 . ?
C1 N2 Mo1 116.76(14) 7_567 . ?
C14 N2 Mo1 124.96(15) . . ?
N2 C1 N1 120.7(2) 7_567 . ?
N2 C1 H1 119.6 7_567 . ?
N1 C1 H1 119.6 . . ?
C7 C2 C3 119.9(2) . . ?
C7 C2 N1 118.9(2) . . ?
C3 C2 N1 121.2(2) . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 C8 118.1(2) . . ?
C2 C3 C8 123.9(2) . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.5(2) . . ?
C6 C7 C11 119.6(2) . . ?
C2 C7 C11 120.8(2) . . ?
C3 C8 C9 112.7(2) . . ?
C3 C8 C10 110.7(3) . . ?
C9 C8 C10 110.0(2) . . ?
C3 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 110.4(2) . . ?
C12 C11 C13 109.7(3) . . ?
C7 C11 C13 114.1(2) . . ?
C12 C11 H11 107.5 . . ?
C7 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.4(2) . . ?
C15 C14 N2 120.4(2) . . ?
C19 C14 N2 119.1(2) . . ?
C14 C15 C16 118.4(2) . . ?
C14 C15 C20 123.8(2) . . ?
C16 C15 C20 117.8(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.6(2) . . ?
C18 C19 C23 120.0(2) . . ?
C14 C19 C23 121.3(2) . . ?
C15 C20 C22 111.0(2) . . ?
C15 C20 C21 112.3(2) . . ?
C22 C20 C21 110.4(2) . . ?
C15 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 110.5(2) . . ?
C24 C23 C25 109.2(3) . . ?
C19 C23 C25 113.6(3) . . ?
C24 C23 H23 107.8 . . ?
C19 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Mo1 117.89(18) . . ?
C27 C26 H26A 107.8 . . ?
Mo1 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
Mo1 C26 H26B 107.8 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 H27A 113(2) . . ?
C26 C27 H27B 112(2) . . ?
H27A C27 H27B 102(3) . . ?
C26 C27 H27C 117(2) . . ?
H27A C27 H27C 108(3) . . ?
H27B C27 H27C 103(3) . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_jcm2416a_0m
_database_code_depnum_ccdc_archive 'CCDC 1850353'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H144 Mo2 N4 O2'
_chemical_formula_weight         1890.28

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      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                   12.1566(3)
_cell_length_b                   12.4253(3)
_cell_length_c                   17.8335(5)
_cell_angle_alpha                99.0150(10)
_cell_angle_beta                 93.2990(10)
_cell_angle_gamma                101.7060(10)
_cell_volume                     2593.99(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.87

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            61801
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12855
_reflns_number_gt                10820
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0314P)²+1.7875P] 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         12855
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.50038(2) 0.58288(2) 0.49188(2) 0.01614(4) Uani 1 1 d . . . . .
N1 N 0.31920(11) 0.56098(12) 0.50079(8) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.32617(11) 0.38887(12) 0.53379(8) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.46922(11) 0.64851(11) 0.38100(8) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.24254(14) 0.62671(14) 0.47784(10) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.15272(14) 0.57986(15) 0.42021(11) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.08158(16) 0.64761(18) 0.39932(12) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.0213 0.6169 0.3607 0.037 Uiso 1 1 calc R U . . .
C4 C 0.09648(17) 0.75787(18) 0.43326(13) 0.0354(5) Uani 1 1 d . . . . .
H4 H 0.0472 0.8025 0.4181 0.042 Uiso 1 1 calc R U . . .
C5 C 0.18345(17) 0.80239(17) 0.48929(13) 0.0321(4) Uani 1 1 d . . . . .
H5 H 0.1930 0.8781 0.5129 0.039 Uiso 1 1 calc R U . . .
C6 C 0.25778(15) 0.73989(15) 0.51239(11) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.12608(16) 0.45848(16) 0.37985(11) 0.0276(4) Uani 1 1 d . . . . .
H7 H 0.1917 0.4246 0.3915 0.033 Uiso 1 1 calc R U . . .
C8 C 0.10491(18) 0.4464(2) 0.29277(12) 0.0400(5) Uani 1 1 d . . . . .
H8A H 0.0330 0.4663 0.2799 0.060 Uiso 1 1 calc R U . . .
H8B H 0.1021 0.3690 0.2692 0.060 Uiso 1 1 calc R U . . .
H8C H 0.1662 0.4961 0.2737 0.060 Uiso 1 1 calc R U . . .
C9 C 0.02120(18) 0.39191(19) 0.40886(14) 0.0398(5) Uani 1 1 d . . . . .
H9A H 0.0373 0.3879 0.4627 0.060 Uiso 1 1 calc R U . . .
H9B H 0.0013 0.3163 0.3790 0.060 Uiso 1 1 calc R U . . .
H9C H -0.0419 0.4291 0.4034 0.060 Uiso 1 1 calc R U . . .
C10 C 0.34878(16) 0.79226(15) 0.57709(11) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.4142 0.7559 0.5681 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3070(2) 0.7668(2) 0.65225(13) 0.0452(6) Uani 1 1 d . . . . .
H11A H 0.2438 0.8028 0.6635 0.068 Uiso 1 1 calc R U . . .
H11B H 0.3683 0.7953 0.6931 0.068 Uiso 1 1 calc R U . . .
H11C H 0.2820 0.6860 0.6488 0.068 Uiso 1 1 calc R U . . .
C12 C 0.39234(19) 0.91800(17) 0.58162(14) 0.0385(5) Uani 1 1 d . . . . .
H12A H 0.4133 0.9333 0.5315 0.058 Uiso 1 1 calc R U . . .
H12B H 0.4585 0.9438 0.6189 0.058 Uiso 1 1 calc R U . . .
H12C H 0.3330 0.9573 0.5973 0.058 Uiso 1 1 calc R U . . .
C13 C 0.27114(14) 0.46767(14) 0.52440(10) 0.0195(3) Uani 1 1 d . . . . .
H13 H 0.1943 0.4574 0.5349 0.023 Uiso 1 1 calc R U . . .
C14 C 0.26569(13) 0.29827(14) 0.56728(10) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.21755(14) 0.19502(15) 0.52055(11) 0.0232(4) Uani 1 1 d . . . . .
C16 C 0.16235(16) 0.10810(15) 0.55496(12) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.1295 0.0381 0.5241 0.034 Uiso 1 1 calc R U . . .
C17 C 0.15444(16) 0.12155(17) 0.63239(13) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.1177 0.0609 0.6546 0.039 Uiso 1 1 calc R U . . .
C18 C 0.19999(16) 0.22335(17) 0.67767(12) 0.0303(4) Uani 1 1 d . . . . .
H18 H 0.1928 0.2325 0.7309 0.036 Uiso 1 1 calc R U . . .
C19 C 0.25668(15) 0.31340(15) 0.64656(11) 0.0235(4) Uani 1 1 d . . . . .
C20 C 0.30532(15) 0.42351(16) 0.69961(11) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.3625 0.4698 0.6730 0.031 Uiso 1 1 calc R U . . .
C21 C 0.21274(17) 0.48765(18) 0.71897(13) 0.0343(5) Uani 1 1 d . . . . .
H21A H 0.1786 0.5039 0.6720 0.051 Uiso 1 1 calc R U . . .
H21B H 0.2456 0.5578 0.7535 0.051 Uiso 1 1 calc R U . . .
H21C H 0.1548 0.4424 0.7437 0.051 Uiso 1 1 calc R U . . .
C22 C 0.36351(18) 0.4061(2) 0.77414(12) 0.0360(5) Uani 1 1 d . . . . .
H22A H 0.4075 0.4778 0.8016 0.054 Uiso 1 1 calc R U . . .
H22B H 0.4138 0.3544 0.7625 0.054 Uiso 1 1 calc R U . . .
H22C H 0.3063 0.3748 0.8059 0.054 Uiso 1 1 calc R U . . .
C23 C 0.22276(16) 0.17535(16) 0.43496(11) 0.0276(4) Uani 1 1 d . . . . .
H23 H 0.2480 0.2494 0.4190 0.033 Uiso 1 1 calc R U . . .
C24 C 0.30849(19) 0.10444(18) 0.41236(14) 0.0391(5) Uani 1 1 d . . . . .
H24A H 0.3823 0.1404 0.4396 0.059 Uiso 1 1 calc R U . . .
H24B H 0.3142 0.0972 0.3573 0.059 Uiso 1 1 calc R U . . .
H24C H 0.2839 0.0303 0.4257 0.059 Uiso 1 1 calc R U . . .
C25 C 0.10677(19) 0.1200(2) 0.39259(14) 0.0452(6) Uani 1 1 d . . . . .
H25A H 0.0874 0.0416 0.3989 0.068 Uiso 1 1 calc R U . . .
H25B H 0.1090 0.1242 0.3383 0.068 Uiso 1 1 calc R U . . .
H25C H 0.0498 0.1588 0.4135 0.068 Uiso 1 1 calc R U . . .
C26 C 0.54208(15) 0.63390(15) 0.61041(11) 0.0240(4) Uani 1 1 d . . . . .
C27 C 0.56633(16) 0.67129(16) 0.67790(11) 0.0284(4) Uani 1 1 d . . . . .
C28 C 0.59526(17) 0.71980(16) 0.75695(11) 0.0292(4) Uani 1 1 d . . . . .
C29 C 0.5135(2) 0.71618(19) 0.80911(13) 0.0394(5) Uani 1 1 d . . . . .
H29 H 0.4377 0.6796 0.7922 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5412(2) 0.7649(2) 0.88478(14) 0.0485(6) Uani 1 1 d . . . . .
H30 H 0.4843 0.7615 0.9192 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6504(3) 0.8182(2) 0.91062(14) 0.0523(7) Uani 1 1 d . . . . .
H31 H 0.6691 0.8510 0.9628 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7326(2) 0.8236(2) 0.86023(15) 0.0510(6) Uani 1 1 d . . . . .
H32 H 0.8080 0.8611 0.8777 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7057(2) 0.7746(2) 0.78426(13) 0.0415(5) Uani 1 1 d . . . . .
H33 H 0.7632 0.7784 0.7503 0.050 Uiso 1 1 calc R U . . .
C34 C 0.48524(18) 0.76880(17) 0.38494(13) 0.0354(5) Uani 1 1 d . . . . .
H34A H 0.5575 0.7993 0.3653 0.042 Uiso 1 1 calc R U . . .
H34B H 0.4853 0.8065 0.4381 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3873(3) 0.7846(2) 0.33596(17) 0.0591(7) Uani 1 1 d . . . . .
H35A H 0.3232 0.7932 0.3665 0.071 Uiso 1 1 calc R U . . .
H35B H 0.4090 0.8514 0.3119 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3570(2) 0.6827(2) 0.27767(16) 0.0533(7) Uani 1 1 d . . . . .
H36A H 0.3989 0.6920 0.2323 0.064 Uiso 1 1 calc R U . . .
H36B H 0.2751 0.6647 0.2616 0.064 Uiso 1 1 calc R U . . .
C37 C 0.38975(17) 0.59166(18) 0.31604(12) 0.0328(4) Uani 1 1 d . . . . .
H37A H 0.3225 0.5457 0.3331 0.039 Uiso 1 1 calc R U . . .
H37B H 0.4253 0.5425 0.2804 0.039 Uiso 1 1 calc R U . . .
C100 C 0.7486(4) 0.5409(3) 0.9132(2) 0.0842(11) Uani 1 1 d . . . . .
H100 H 0.7451 0.5783 0.8709 0.101 Uiso 1 1 calc R U . . .
C101 C 0.6676(3) 0.5398(3) 0.9618(2) 0.0808(10) Uani 1 1 d . . . . .
H101 H 0.6075 0.5762 0.9534 0.097 Uiso 1 1 calc R U . . .
C102 C 0.6716(3) 0.4871(3) 1.0224(2) 0.0843(11) Uani 1 1 d . . . . .
H102 H 0.6144 0.4863 1.0566 0.101 Uiso 1 1 calc R U . . .
C103 C 0.7589(4) 0.4346(3) 1.0344(2) 0.0915(14) Uani 1 1 d . . . . .
H103 H 0.7628 0.3977 1.0770 0.110 Uiso 1 1 calc R U . . .
C104 C 0.8411(3) 0.4363(3) 0.9833(3) 0.0862(11) Uani 1 1 d . . . . .
H104 H 0.9017 0.4000 0.9903 0.103 Uiso 1 1 calc R U . . .
C105 C 0.8338(4) 0.4901(3) 0.9238(2) 0.0853(11) Uani 1 1 d . . . . .
H105 H 0.8901 0.4920 0.8889 0.102 Uiso 1 1 calc R U . . .
C106 C 0.7644(3) 0.1672(3) 0.1344(2) 0.0667(8) Uani 1 1 d . . . . .
H106 H 0.7016 0.1647 0.1639 0.080 Uiso 1 1 calc R U . . .
C107 C 0.8680(3) 0.2269(3) 0.16540(17) 0.0642(8) Uani 1 1 d . . . . .
H107 H 0.8773 0.2664 0.2163 0.077 Uiso 1 1 calc R U . . .
C108 C 0.9578(3) 0.2300(3) 0.12341(19) 0.0730(9) Uani 1 1 d . . . . .
H108 H 1.0300 0.2720 0.1451 0.088 Uiso 1 1 calc R U . . .
C109 C 0.9456(3) 0.1736(3) 0.05044(19) 0.0775(10) Uani 1 1 d . . . . .
H109 H 1.0091 0.1756 0.0216 0.093 Uiso 1 1 calc R U . . .
C110 C 0.8416(4) 0.1141(3) 0.01894(18) 0.0804(11) Uani 1 1 d . . . . .
H110 H 0.8324 0.0751 -0.0320 0.096 Uiso 1 1 calc R U . . .
C111 C 0.7502(3) 0.1110(3) 0.0615(2) 0.0778(10) Uani 1 1 d . . . . .
H111 H 0.6777 0.0698 0.0400 0.093 Uiso 1 1 calc R U . . .
C112 C 0.5942(4) 0.1845(3) 0.8975(2) 0.0941(14) Uani 1 1 d . . . . .
H112 H 0.6560 0.2294 0.9308 0.113 Uiso 1 1 calc R U . . .
C113 C 0.6060(3) 0.0887(3) 0.8522(2) 0.0798(10) Uani 1 1 d . . . . .
H113 H 0.6764 0.0667 0.8542 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5195(4) 0.0262(3) 0.8053(2) 0.0788(10) Uani 1 1 d . . . . .
H114 H 0.5282 -0.0410 0.7749 0.095 Uiso 1 1 calc R U . . .
C115 C 0.4213(3) 0.0567(3) 0.8007(2) 0.0870(12) Uani 1 1 d . . . . .
H115 H 0.3614 0.0124 0.7656 0.104 Uiso 1 1 calc R U . . .
C116 C 0.4051(3) 0.1499(4) 0.8451(3) 0.0856(12) Uani 1 1 d . . . . .
H116 H 0.3337 0.1698 0.8420 0.103 Uiso 1 1 calc R U . . .
C117 C 0.4914(5) 0.2150(3) 0.8943(2) 0.0936(14) Uani 1 1 d . . . . .
H117 H 0.4809 0.2805 0.9259 0.112 Uiso 1 1 calc R U . . .
C118 C 0.9576(4) 0.7124(3) 0.1406(3) 0.0870(12) Uani 1 1 d . . . . .
H118 H 0.9409 0.6339 0.1239 0.104 Uiso 1 1 calc R U . . .
C119 C 1.0479(4) 0.7614(5) 0.1923(3) 0.0998(14) Uani 1 1 d . . . . .
H119 H 1.0936 0.7170 0.2123 0.120 Uiso 1 1 calc R U . . .
C120 C 1.0722(3) 0.8742(5) 0.2154(2) 0.1008(15) Uani 1 1 d . . . . .
H120 H 1.1353 0.9089 0.2510 0.121 Uiso 1 1 calc R U . . .
C121 C 1.0060(4) 0.9359(3) 0.1871(3) 0.0901(12) Uani 1 1 d . . . . .
H121 H 1.0226 1.0145 0.2033 0.108 Uiso 1 1 calc R U . . .
C122 C 0.9167(4) 0.8878(4) 0.1363(2) 0.0857(12) Uani 1 1 d . . . . .
H122 H 0.8708 0.9321 0.1165 0.103 Uiso 1 1 calc R U . . .
C123 C 0.8929(3) 0.7753(4) 0.11347(19) 0.0845(12) Uani 1 1 d . . . . .
H123 H 0.8296 0.7410 0.0779 0.101 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 C26 2.1102(19) . ?
Mo1 Mo1 2.1227(3) 2_666 ?
Mo1 N2 2.1541(14) 2_666 ?
Mo1 N1 2.1820(14) . ?
Mo1 O1 2.2941(13) . ?
N1 C13 1.330(2) . ?
N1 C1 1.440(2) . ?
N2 C13 1.319(2) . ?
N2 C14 1.446(2) . ?
N2 Mo1 2.1541(14) 2_666 ?
O1 C37 1.453(2) . ?
O1 C34 1.458(2) . ?
C1 C6 1.415(2) . ?
C1 C2 1.419(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.527(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.518(3) . ?
C7 C8 1.538(3) . ?
C7 C9 1.536(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(3) . ?
C10 C12 1.532(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C19 1.410(3) . ?
C14 C15 1.410(2) . ?
C15 C16 1.398(3) . ?
C15 C23 1.515(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(3) . ?
C20 C21 1.531(3) . ?
C20 C22 1.536(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(3) . ?
C23 C25 1.534(3) . ?
C23 H23 1.0000 . ?
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 C27 1.216(3) . ?
C27 C28 1.437(3) . ?
C28 C33 1.398(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.499(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.474(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C100 C105 1.337(5) . ?
C100 C101 1.348(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.353(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.377(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.348(5) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.360(5) . ?
C106 C107 1.361(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.357(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.362(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.367(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.378(5) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.368(5) . ?
C112 C117 1.378(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.332(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.325(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.354(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.360(6) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C123 1.337(6) . ?
C118 C119 1.365(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.363(6) . ?
C119 H119 0.9500 . ?
C120 C121 1.347(6) . ?
C120 H120 0.9500 . ?
C121 C122 1.346(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.359(6) . ?
C122 H122 0.9500 . ?
C123 H123 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
C26 Mo1 Mo1 87.94(5) . 2_666 ?
C26 Mo1 N2 93.75(6) . 2_666 ?
Mo1 Mo1 N2 92.41(4) 2_666 2_666 ?
C26 Mo1 N1 93.79(6) . . ?
Mo1 Mo1 N1 92.40(4) 2_666 . ?
N2 Mo1 N1 171.19(5) 2_666 . ?
C26 Mo1 O1 142.88(6) . . ?
Mo1 Mo1 O1 129.16(4) 2_666 . ?
N2 Mo1 O1 84.57(5) 2_666 . ?
N1 Mo1 O1 86.68(5) . . ?
C13 N1 C1 115.24(14) . . ?
C13 N1 Mo1 114.95(11) . . ?
C1 N1 Mo1 129.49(11) . . ?
C13 N2 C14 115.56(14) . . ?
C13 N2 Mo1 116.77(11) . 2_666 ?
C14 N2 Mo1 127.37(11) . 2_666 ?
C37 O1 C34 109.54(15) . . ?
C37 O1 Mo1 126.44(11) . . ?
C34 O1 Mo1 117.94(12) . . ?
C6 C1 C2 119.50(16) . . ?
C6 C1 N1 119.65(15) . . ?
C2 C1 N1 120.84(15) . . ?
C3 C2 C1 118.59(17) . . ?
C3 C2 C7 116.93(17) . . ?
C1 C2 C7 124.46(16) . . ?
C4 C3 C2 121.77(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.22(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.96(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.96(17) . . ?
C5 C6 C10 119.43(17) . . ?
C1 C6 C10 121.51(16) . . ?
C2 C7 C8 112.96(17) . . ?
C2 C7 C9 110.70(17) . . ?
C8 C7 C9 107.95(17) . . ?
C2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 109.96(17) . . ?
C6 C10 C12 113.95(17) . . ?
C11 C10 C12 110.71(18) . . ?
C6 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 122.43(15) . . ?
N2 C13 H13 118.8 . . ?
N1 C13 H13 118.8 . . ?
C19 C14 C15 120.54(16) . . ?
C19 C14 N2 119.75(15) . . ?
C15 C14 N2 119.70(16) . . ?
C16 C15 C14 118.32(18) . . ?
C16 C15 C23 119.13(17) . . ?
C14 C15 C23 122.55(16) . . ?
C17 C16 C15 121.59(18) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.85(18) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.19(19) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 118.50(17) . . ?
C18 C19 C20 118.66(17) . . ?
C14 C19 C20 122.84(16) . . ?
C19 C20 C21 110.75(16) . . ?
C19 C20 C22 111.90(17) . . ?
C21 C20 C22 108.76(17) . . ?
C19 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C24 110.92(17) . . ?
C15 C23 C25 111.63(17) . . ?
C24 C23 C25 109.97(18) . . ?
C15 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Mo1 175.19(17) . . ?
C26 C27 C28 177.7(2) . . ?
C33 C28 C29 117.47(19) . . ?
C33 C28 C27 121.2(2) . . ?
C29 C28 C27 121.29(19) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
O1 C34 C35 105.12(18) . . ?
O1 C34 H34A 110.7 . . ?
C35 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C35 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C36 C35 C34 105.1(2) . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 105.1(2) . . ?
C35 C36 H36A 110.7 . . ?
C37 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O1 C37 C36 106.02(18) . . ?
O1 C37 H37A 110.5 . . ?
C36 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C105 C100 C101 120.9(4) . . ?
C105 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C102 120.2(4) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C101 C102 C103 119.7(4) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C102 C103 C104 119.1(3) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C105 C104 C103 119.2(4) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C100 C105 C104 121.0(4) . . ?
C100 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C111 C106 C107 120.5(3) . . ?
C111 C106 H106 119.8 . . ?
C107 C106 H106 119.8 . . ?
C106 C107 C108 119.8(3) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C107 C108 C109 120.6(3) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C108 C109 C110 119.7(3) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C109 C110 C111 119.7(3) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C106 C111 C110 119.7(3) . . ?
C106 C111 H111 120.2 . . ?
C110 C111 H111 120.2 . . ?
C113 C112 C117 119.1(4) . . ?
C113 C112 H112 120.4 . . ?
C117 C112 H112 120.4 . . ?
C114 C113 C112 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 120.7(4) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C114 C115 C116 121.1(4) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C116 C117 119.7(4) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C116 C117 C112 119.0(4) . . ?
C116 C117 H117 120.5 . . ?
C112 C117 H117 120.5 . . ?
C123 C118 C119 119.7(4) . . ?
C123 C118 H118 120.1 . . ?
C119 C118 H118 120.1 . . ?
C120 C119 C118 119.8(4) . . ?
C120 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
C121 C120 C119 119.4(4) . . ?
C121 C120 H120 120.3 . . ?
C119 C120 H120 120.3 . . ?
C122 C121 C120 120.9(4) . . ?
C122 C121 H121 119.6 . . ?
C120 C121 H121 119.6 . . ?
C121 C122 C123 119.5(4) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C118 C123 C122 120.7(4) . . ?
C118 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?

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
C13 N1 C1 C6 124.45(18) . . . . ?
Mo1 N1 C1 C6 -62.4(2) . . . . ?
C13 N1 C1 C2 -56.4(2) . . . . ?
Mo1 N1 C1 C2 116.67(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C2 C3 -179.17(16) . . . . ?
C6 C1 C2 C7 -178.70(17) . . . . ?
N1 C1 C2 C7 2.2(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C7 C2 C3 C4 178.63(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C10 -177.18(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
N1 C1 C6 C5 179.63(17) . . . . ?
C2 C1 C6 C10 176.80(16) . . . . ?
N1 C1 C6 C10 -4.1(3) . . . . ?
C3 C2 C7 C8 47.8(2) . . . . ?
C1 C2 C7 C8 -133.52(19) . . . . ?
C3 C2 C7 C9 -73.4(2) . . . . ?
C1 C2 C7 C9 105.3(2) . . . . ?
C5 C6 C10 C11 92.9(2) . . . . ?
C1 C6 C10 C11 -83.3(2) . . . . ?
C5 C6 C10 C12 -32.0(3) . . . . ?
C1 C6 C10 C12 151.71(18) . . . . ?
C14 N2 C13 N1 173.78(16) . . . . ?
Mo1 N2 C13 N1 -0.5(2) 2_666 . . . ?
C1 N1 C13 N2 167.16(15) . . . . ?
Mo1 N1 C13 N2 -7.0(2) . . . . ?
C13 N2 C14 C19 -77.8(2) . . . . ?
Mo1 N2 C14 C19 95.71(17) 2_666 . . . ?
C13 N2 C14 C15 103.07(19) . . . . ?
Mo1 N2 C14 C15 -83.41(18) 2_666 . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
N2 C14 C15 C16 178.23(15) . . . . ?
C19 C14 C15 C23 178.66(16) . . . . ?
N2 C14 C15 C23 -2.2(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C23 C15 C16 C17 -179.57(17) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C17 C18 C19 C20 -179.85(17) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
N2 C14 C19 C18 -178.46(16) . . . . ?
C15 C14 C19 C20 -179.00(16) . . . . ?
N2 C14 C19 C20 1.9(2) . . . . ?
C18 C19 C20 C21 -79.0(2) . . . . ?
C14 C19 C20 C21 100.7(2) . . . . ?
C18 C19 C20 C22 42.6(2) . . . . ?
C14 C19 C20 C22 -137.80(18) . . . . ?
C16 C15 C23 C24 -75.1(2) . . . . ?
C14 C15 C23 C24 105.4(2) . . . . ?
C16 C15 C23 C25 47.9(2) . . . . ?
C14 C15 C23 C25 -131.60(19) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 -178.7(2) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C29 C28 C33 C32 -0.1(3) . . . . ?
C27 C28 C33 C32 178.4(2) . . . . ?
C37 O1 C34 C35 17.3(2) . . . . ?
Mo1 O1 C34 C35 -137.08(17) . . . . ?
O1 C34 C35 C36 -29.0(3) . . . . ?
C34 C35 C36 C37 29.4(3) . . . . ?
C34 O1 C37 C36 0.9(2) . . . . ?
Mo1 O1 C37 C36 152.51(15) . . . . ?
C35 C36 C37 O1 -19.0(3) . . . . ?
C105 C100 C101 C102 0.1(6) . . . . ?
C100 C101 C102 C103 0.1(6) . . . . ?
C101 C102 C103 C104 -0.4(6) . . . . ?
C102 C103 C104 C105 0.6(6) . . . . ?
C101 C100 C105 C104 0.1(6) . . . . ?
C103 C104 C105 C100 -0.4(6) . . . . ?
C111 C106 C107 C108 -0.3(5) . . . . ?
C106 C107 C108 C109 -0.2(6) . . . . ?
C107 C108 C109 C110 0.6(6) . . . . ?
C108 C109 C110 C111 -0.5(6) . . . . ?
C107 C106 C111 C110 0.4(5) . . . . ?
C109 C110 C111 C106 0.0(6) . . . . ?
C117 C112 C113 C114 0.3(6) . . . . ?
C112 C113 C114 C115 1.3(6) . . . . ?
C113 C114 C115 C116 -2.3(6) . . . . ?
C114 C115 C116 C117 1.5(6) . . . . ?
C115 C116 C117 C112 0.2(6) . . . . ?
C113 C112 C117 C116 -1.1(6) . . . . ?
C123 C118 C119 C120 -0.8(6) . . . . ?
C118 C119 C120 C121 0.6(7) . . . . ?
C119 C120 C121 C122 -0.3(6) . . . . ?
C120 C121 C122 C123 0.3(6) . . . . ?
C119 C118 C123 C122 0.7(6) . . . . ?
C121 C122 C123 C118 -0.5(5) . . . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.062


_vrf_PLAT331_jcm2416a_0m         
;
PROBLEM: Small Average Phenyl C-C Dist C-C    
RESPONSE: These small average C-C bond distances refer, in all
cases, to C6 rings of benzene solvent moledules, which are
expected to accommodate some degree of disorder and whose
chemical interest is negligible.
;
####################################################################### 
# 
# 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_jcm0117a
_database_code_depnum_ccdc_archive 'CCDC 1850352'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H84 Mo2 N4'
_chemical_formula_weight         1053.19

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1639(6)
_cell_length_b                   19.6377(9)
_cell_length_c                   23.5597(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.505(2)
_cell_angle_gamma                90
_cell_volume                     5514.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.90

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            118441
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16789
_reflns_number_gt                13318
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0418P)²+4.2994P] 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         16789
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40990(2) 0.31937(2) 0.31972(2) 0.02042(5) Uani 1 1 d . . . . .
Mo2 Mo 0.40293(2) 0.26427(2) 0.39583(2) 0.01987(5) Uani 1 1 d . . . . .
N1 N 0.23129(13) 0.31651(9) 0.29215(7) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.22100(14) 0.25910(8) 0.37696(7) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.58250(13) 0.26795(8) 0.42411(7) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.58971(14) 0.33210(8) 0.34231(7) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.17225(16) 0.28762(10) 0.32735(8) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.0927 0.2874 0.3166 0.025 Uiso 1 1 calc R U . . .
C2 C 0.14425(17) 0.23779(11) 0.41362(8) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.13028(19) 0.16748(12) 0.42343(10) 0.0307(5) Uani 1 1 d . . . . .
C4 C 0.0517(2) 0.14824(15) 0.45658(11) 0.0412(6) Uani 1 1 d . . . . .
H4 H 0.0408 0.1012 0.4631 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0100(2) 0.19550(16) 0.47996(11) 0.0436(7) Uani 1 1 d . . . . .
H5 H -0.0636 0.1811 0.5017 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0064(2) 0.26337(15) 0.47169(10) 0.0381(6) Uani 1 1 d . . . . .
H6 H -0.0353 0.2957 0.4887 0.046 Uiso 1 1 calc R U . . .
C7 C 0.08352(17) 0.28670(12) 0.43871(9) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.1901(2) 0.11448(12) 0.39475(12) 0.0387(6) Uani 1 1 d . . . . .
H8 H 0.2646 0.1337 0.3913 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1231(3) 0.10170(15) 0.33284(13) 0.0525(7) Uani 1 1 d . . . . .
H9A H 0.0488 0.0837 0.3348 0.079 Uiso 1 1 calc R U . . .
H9B H 0.1632 0.0687 0.3133 0.079 Uiso 1 1 calc R U . . .
H9C H 0.1146 0.1446 0.3112 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2115(3) 0.04666(15) 0.42761(16) 0.0627(9) Uani 1 1 d . . . . .
H10A H 0.2519 0.0553 0.4673 0.094 Uiso 1 1 calc R U . . .
H10B H 0.2566 0.0169 0.4079 0.094 Uiso 1 1 calc R U . . .
H10C H 0.1397 0.0246 0.4286 0.094 Uiso 1 1 calc R U . . .
C11 C 0.09442(19) 0.36309(12) 0.43144(10) 0.0314(5) Uani 1 1 d . . . . .
H11 H 0.1600 0.3713 0.4126 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1174(2) 0.40039(15) 0.49044(12) 0.0453(6) Uani 1 1 d . . . . .
H12A H 0.0531 0.3945 0.5093 0.068 Uiso 1 1 calc R U . . .
H12B H 0.1289 0.4490 0.4843 0.068 Uiso 1 1 calc R U . . .
H12C H 0.1847 0.3813 0.5152 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0097(2) 0.39339(16) 0.39206(13) 0.0466(7) Uani 1 1 d . . . . .
H13A H -0.0186 0.3734 0.3533 0.070 Uiso 1 1 calc R U . . .
H13B H -0.0008 0.4428 0.3895 0.070 Uiso 1 1 calc R U . . .
H13C H -0.0762 0.3833 0.4082 0.070 Uiso 1 1 calc R U . . .
C14 C 0.16583(16) 0.34437(11) 0.23921(8) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.13865(18) 0.41419(11) 0.23771(9) 0.0272(4) Uani 1 1 d . . . . .
C16 C 0.0764(2) 0.44123(13) 0.18616(10) 0.0348(5) Uani 1 1 d . . . . .
H16 H 0.0585 0.4884 0.1841 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0407(2) 0.40047(14) 0.13829(10) 0.0379(6) Uani 1 1 d . . . . .
H17 H -0.0018 0.4195 0.1037 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0667(2) 0.33218(13) 0.14070(10) 0.0346(5) Uani 1 1 d . . . . .
H18 H 0.0411 0.3045 0.1076 0.041 Uiso 1 1 calc R U . . .
C19 C 0.12967(18) 0.30257(12) 0.19056(9) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.1788(2) 0.45951(12) 0.28983(10) 0.0336(5) Uani 1 1 d . . . . .
H20 H 0.1822 0.4309 0.3252 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1024(2) 0.52014(14) 0.29479(13) 0.0450(6) Uani 1 1 d . . . . .
H21A H 0.1054 0.5525 0.2635 0.068 Uiso 1 1 calc R U . . .
H21B H 0.1276 0.5426 0.3323 0.068 Uiso 1 1 calc R U . . .
H21C H 0.0251 0.5041 0.2918 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2966(2) 0.48372(16) 0.28967(14) 0.0507(7) Uani 1 1 d . . . . .
H22A H 0.3438 0.4447 0.2845 0.076 Uiso 1 1 calc R U . . .
H22B H 0.3273 0.5062 0.3266 0.076 Uiso 1 1 calc R U . . .
H22C H 0.2951 0.5161 0.2578 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1578(2) 0.22739(12) 0.18993(10) 0.0370(6) Uani 1 1 d . . . . .
H23 H 0.1997 0.2150 0.2295 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0546(3) 0.18264(18) 0.17634(19) 0.0820(14) Uani 1 1 d . . . . .
H24A H 0.0040 0.1939 0.2026 0.123 Uiso 1 1 calc R U . . .
H24B H 0.0769 0.1347 0.1814 0.123 Uiso 1 1 calc R U . . .
H24C H 0.0159 0.1903 0.1362 0.123 Uiso 1 1 calc R U . . .
C25 C 0.2348(4) 0.21321(18) 0.14748(17) 0.0812(13) Uani 1 1 d . . . . .
H25A H 0.2575 0.1653 0.1503 0.122 Uiso 1 1 calc R U . . .
H25B H 0.3015 0.2422 0.1570 0.122 Uiso 1 1 calc R U . . .
H25C H 0.1948 0.2231 0.1080 0.122 Uiso 1 1 calc R U . . .
C26 C 0.64028(16) 0.30184(10) 0.39137(8) 0.0201(4) Uani 1 1 d . . . . .
H26 H 0.7195 0.3047 0.4030 0.024 Uiso 1 1 calc R U . . .
C27 C 0.64662(16) 0.23843(11) 0.47674(8) 0.0218(4) Uani 1 1 d . . . . .
C28 C 0.69315(17) 0.28000(12) 0.52420(9) 0.0253(4) Uani 1 1 d . . . . .
C29 C 0.7552(2) 0.24848(13) 0.57364(10) 0.0332(5) Uani 1 1 d . . . . .
H29 H 0.7887 0.2759 0.6057 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7692(2) 0.17889(14) 0.57717(11) 0.0376(6) Uani 1 1 d . . . . .
H30 H 0.8107 0.1586 0.6114 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7224(2) 0.13892(13) 0.53047(11) 0.0362(5) Uani 1 1 d . . . . .
H31 H 0.7317 0.0909 0.5330 0.043 Uiso 1 1 calc R U . . .
C32 C 0.66165(19) 0.16746(12) 0.47956(10) 0.0293(5) Uani 1 1 d . . . . .
C33 C 0.67843(19) 0.35698(12) 0.52490(9) 0.0293(5) Uani 1 1 d . . . . .
H33 H 0.6248 0.3703 0.4887 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6296(2) 0.38070(15) 0.57667(11) 0.0440(6) Uani 1 1 d . . . . .
H34A H 0.5611 0.3549 0.5779 0.066 Uiso 1 1 calc R U . . .
H34B H 0.6118 0.4293 0.5727 0.066 Uiso 1 1 calc R U . . .
H34C H 0.6846 0.3730 0.6126 0.066 Uiso 1 1 calc R U . . .
C35 C 0.7899(2) 0.39407(15) 0.52561(13) 0.0447(6) Uani 1 1 d . . . . .
H35A H 0.8454 0.3796 0.5596 0.067 Uiso 1 1 calc R U . . .
H35B H 0.7783 0.4433 0.5274 0.067 Uiso 1 1 calc R U . . .
H35C H 0.8173 0.3829 0.4903 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6168(3) 0.12102(13) 0.42864(12) 0.0436(6) Uani 1 1 d . . . . .
H36 H 0.5734 0.1497 0.3968 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5371(3) 0.06654(19) 0.44418(18) 0.0698(10) Uani 1 1 d . . . . .
H37A H 0.5780 0.0374 0.4751 0.105 Uiso 1 1 calc R U . . .
H37B H 0.5081 0.0387 0.4099 0.105 Uiso 1 1 calc R U . . .
H37C H 0.4746 0.0887 0.4574 0.105 Uiso 1 1 calc R U . . .
C38 C 0.7120(4) 0.0867(2) 0.40577(18) 0.0767(12) Uani 1 1 d . . . . .
H38A H 0.7649 0.1214 0.3979 0.115 Uiso 1 1 calc R U . . .
H38B H 0.6811 0.0621 0.3700 0.115 Uiso 1 1 calc R U . . .
H38C H 0.7511 0.0547 0.4348 0.115 Uiso 1 1 calc R U . . .
C39 C 0.66374(16) 0.36040(11) 0.30752(8) 0.0232(4) Uani 1 1 d . . . . .
C40 C 0.66661(19) 0.43164(12) 0.30024(10) 0.0307(5) Uani 1 1 d . . . . .
C41 C 0.7363(2) 0.45845(15) 0.26515(11) 0.0420(6) Uani 1 1 d . . . . .
H41 H 0.7386 0.5063 0.2596 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8013(2) 0.41673(16) 0.23858(11) 0.0445(7) Uani 1 1 d . . . . .
H42 H 0.8477 0.4359 0.2147 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7996(2) 0.34728(15) 0.24636(10) 0.0371(6) Uani 1 1 d . . . . .
H43 H 0.8458 0.3192 0.2281 0.044 Uiso 1 1 calc R U . . .
C44 C 0.73116(17) 0.31699(12) 0.28068(9) 0.0275(4) Uani 1 1 d . . . . .
C45 C 0.6032(2) 0.47954(13) 0.33306(11) 0.0371(5) Uani 1 1 d . . . . .
H45 H 0.5358 0.4546 0.3405 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6766(3) 0.49696(18) 0.39166(13) 0.0584(8) Uani 1 1 d . . . . .
H46A H 0.6974 0.4550 0.4137 0.088 Uiso 1 1 calc R U . . .
H46B H 0.6349 0.5268 0.4132 0.088 Uiso 1 1 calc R U . . .
H46C H 0.7446 0.5203 0.3857 0.088 Uiso 1 1 calc R U . . .
C47 C 0.5620(3) 0.54534(14) 0.30023(15) 0.0535(8) Uani 1 1 d . . . . .
H47A H 0.6266 0.5718 0.2937 0.080 Uiso 1 1 calc R U . . .
H47B H 0.5190 0.5724 0.3232 0.080 Uiso 1 1 calc R U . . .
H47C H 0.5140 0.5338 0.2629 0.080 Uiso 1 1 calc R U . . .
C48 C 0.73223(19) 0.24003(13) 0.28665(10) 0.0309(5) Uani 1 1 d . . . . .
H48 H 0.6821 0.2279 0.3140 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6860(3) 0.20483(18) 0.22899(13) 0.0626(9) Uani 1 1 d . . . . .
H49A H 0.6099 0.2214 0.2135 0.094 Uiso 1 1 calc R U . . .
H49B H 0.6840 0.1555 0.2350 0.094 Uiso 1 1 calc R U . . .
H49C H 0.7344 0.2150 0.2014 0.094 Uiso 1 1 calc R U . . .
C50 C 0.8494(2) 0.21319(17) 0.31249(16) 0.0569(8) Uani 1 1 d . . . . .
H50A H 0.9008 0.2246 0.2867 0.085 Uiso 1 1 calc R U . . .
H50B H 0.8464 0.1636 0.3168 0.085 Uiso 1 1 calc R U . . .
H50C H 0.8761 0.2341 0.3505 0.085 Uiso 1 1 calc R U . . .
C51 C 0.3886(2) 0.33538(13) 0.46472(10) 0.0348(5) Uani 1 1 d . . . . .
H51A H 0.3160 0.3271 0.4764 0.042 Uiso 1 1 calc R U . . .
H51B H 0.4487 0.3248 0.4986 0.042 Uiso 1 1 calc R U . . .
C52 C 0.3957(2) 0.41127(14) 0.45087(13) 0.0452(6) Uani 1 1 d . . . . .
H52A H 0.4627 0.4197 0.4347 0.068 Uiso 1 1 calc R U . . .
H52B H 0.4003 0.4379 0.4864 0.068 Uiso 1 1 calc R U . . .
H52C H 0.3288 0.4248 0.4227 0.068 Uiso 1 1 calc R U . . .
C53 C 0.4385(2) 0.21539(14) 0.30226(12) 0.0408(6) Uani 1 1 d . . . . .
H53 H 0.5002 0.2043 0.2848 0.049 Uiso 1 1 calc R U . . .
C54 C 0.3730(3) 0.16453(14) 0.31481(12) 0.0453(6) Uani 1 1 d . . . . .
H54A H 0.3109 0.1744 0.3323 0.054 Uiso 1 1 calc R U . . .
H54B H 0.3890 0.1188 0.3062 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3376(3) 0.40450(16) 0.13467(14) 0.0514(7) Uani 1 1 d . . . . .
H55 H 0.2886 0.4320 0.1516 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2990(3) 0.37336(19) 0.08267(13) 0.0564(8) Uani 1 1 d . . . . .
H56 H 0.2236 0.3803 0.0632 0.068 Uiso 1 1 calc R U . . .
C57 C 0.3677(3) 0.3323(2) 0.05836(14) 0.0655(10) Uani 1 1 d . . . . .
H57 H 0.3401 0.3104 0.0224 0.079 Uiso 1 1 calc R U . . .
C58 C 0.4776(3) 0.3228(2) 0.08655(16) 0.0642(9) Uani 1 1 d . . . . .
H58 H 0.5258 0.2939 0.0703 0.077 Uiso 1 1 calc R U . . .
C59 C 0.5168(3) 0.3552(2) 0.13808(16) 0.0674(10) Uani 1 1 d . . . . .
H59 H 0.5927 0.3496 0.1572 0.081 Uiso 1 1 calc R U . . .
C60 C 0.4457(3) 0.39622(19) 0.16217(15) 0.0612(9) Uani 1 1 d . . . . .
H60 H 0.4727 0.4186 0.1980 0.073 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 Mo2 2.1103(2) . ?
Mo1 C53 2.125(3) . ?
Mo1 N1 2.1407(16) . ?
Mo1 N4 2.1599(16) . ?
Mo2 N3 2.1540(16) . ?
Mo2 N2 2.1709(16) . ?
Mo2 C51 2.174(2) . ?
Mo2 C53 2.520(3) . ?
N1 C1 1.328(3) . ?
N1 C14 1.447(2) . ?
N2 C1 1.325(2) . ?
N2 C2 1.454(3) . ?
N3 C26 1.322(2) . ?
N3 C27 1.448(2) . ?
N4 C26 1.336(2) . ?
N4 C39 1.444(2) . ?
C1 H1 0.9500 . ?
C2 C7 1.411(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.401(3) . ?
C3 C8 1.505(4) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.519(3) . ?
C8 C10 1.536(4) . ?
C8 C9 1.543(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.533(3) . ?
C11 C12 1.547(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.407(3) . ?
C14 C15 1.409(3) . ?
C15 C16 1.401(3) . ?
C15 C20 1.516(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.516(3) . ?
C20 C22 1.510(4) . ?
C20 C21 1.530(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(4) . ?
C23 C25 1.526(4) . ?
C23 H23 1.0000 . ?
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 H26 0.9500 . ?
C27 C32 1.405(3) . ?
C27 C28 1.409(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.523(3) . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.519(3) . ?
C33 C34 1.532(3) . ?
C33 C35 1.537(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.528(5) . ?
C36 C37 1.536(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.411(3) . ?
C39 C44 1.416(3) . ?
C40 C41 1.399(3) . ?
C40 C45 1.521(4) . ?
C41 C42 1.373(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(3) . ?
C43 H43 0.9500 . ?
C44 C48 1.518(3) . ?
C45 C46 1.526(4) . ?
C45 C47 1.538(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.528(3) . ?
C48 C50 1.528(4) . ?
C48 H48 1.0000 . ?
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 C52 1.532(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.346(4) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9500 . ?
C54 H54B 0.9500 . ?
C55 C60 1.354(5) . ?
C55 C56 1.366(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(5) . ?
C59 H59 0.9500 . ?
C60 H60 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
Mo2 Mo1 C53 73.01(8) . . ?
Mo2 Mo1 N1 91.95(4) . . ?
C53 Mo1 N1 96.39(9) . . ?
Mo2 Mo1 N4 93.46(4) . . ?
C53 Mo1 N4 87.84(8) . . ?
N1 Mo1 N4 173.92(6) . . ?
Mo1 Mo2 N3 92.04(4) . . ?
Mo1 Mo2 N2 93.56(4) . . ?
N3 Mo2 N2 173.89(6) . . ?
Mo1 Mo2 C51 109.13(7) . . ?
N3 Mo2 C51 88.55(8) . . ?
N2 Mo2 C51 87.30(8) . . ?
Mo1 Mo2 C53 53.77(7) . . ?
N3 Mo2 C53 86.73(7) . . ?
N2 Mo2 C53 98.56(7) . . ?
C51 Mo2 C53 162.00(10) . . ?
C1 N1 C14 115.27(16) . . ?
C1 N1 Mo1 117.66(13) . . ?
C14 N1 Mo1 127.05(13) . . ?
C1 N2 C2 114.73(16) . . ?
C1 N2 Mo2 114.80(13) . . ?
C2 N2 Mo2 129.86(12) . . ?
C26 N3 C27 116.29(16) . . ?
C26 N3 Mo2 117.43(13) . . ?
C27 N3 Mo2 126.25(12) . . ?
C26 N4 C39 115.51(16) . . ?
C26 N4 Mo1 115.51(13) . . ?
C39 N4 Mo1 128.32(12) . . ?
N2 C1 N1 121.94(18) . . ?
N2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 N2 120.31(18) . . ?
C3 C2 N2 119.3(2) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C8 120.5(2) . . ?
C2 C3 C8 121.1(2) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 118.1(2) . . ?
C6 C7 C11 117.8(2) . . ?
C2 C7 C11 124.07(19) . . ?
C3 C8 C10 115.0(2) . . ?
C3 C8 C9 109.0(2) . . ?
C10 C8 C9 109.9(2) . . ?
C3 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C13 111.8(2) . . ?
C7 C11 C12 111.8(2) . . ?
C13 C11 C12 109.8(2) . . ?
C7 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.90(19) . . ?
C19 C14 N1 120.71(19) . . ?
C15 C14 N1 118.39(18) . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 C20 120.7(2) . . ?
C14 C15 C20 120.97(19) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 118.2(2) . . ?
C18 C19 C23 119.0(2) . . ?
C14 C19 C23 122.79(19) . . ?
C22 C20 C15 109.6(2) . . ?
C22 C20 C21 110.3(2) . . ?
C15 C20 C21 114.6(2) . . ?
C22 C20 H20 107.4 . . ?
C15 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 112.8(3) . . ?
C24 C23 C25 110.3(3) . . ?
C19 C23 C25 110.7(2) . . ?
C24 C23 H23 107.6 . . ?
C19 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 N4 121.47(18) . . ?
N3 C26 H26 119.3 . . ?
N4 C26 H26 119.3 . . ?
C32 C27 C28 120.61(19) . . ?
C32 C27 N3 118.71(18) . . ?
C28 C27 N3 120.68(19) . . ?
C29 C28 C27 118.0(2) . . ?
C29 C28 C33 118.4(2) . . ?
C27 C28 C33 123.67(18) . . ?
C30 C29 C28 121.9(2) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 119.3(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.7(2) . . ?
C31 C32 C36 118.9(2) . . ?
C27 C32 C36 122.4(2) . . ?
C28 C33 C34 112.1(2) . . ?
C28 C33 C35 111.4(2) . . ?
C34 C33 C35 109.2(2) . . ?
C28 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 111.4(3) . . ?
C32 C36 C37 112.0(3) . . ?
C38 C36 C37 109.6(3) . . ?
C32 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.80(19) . . ?
C40 C39 N4 118.93(19) . . ?
C44 C39 N4 120.26(19) . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 C45 119.7(2) . . ?
C39 C40 C45 121.6(2) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 117.7(2) . . ?
C43 C44 C48 118.7(2) . . ?
C39 C44 C48 123.58(19) . . ?
C40 C45 C46 109.5(2) . . ?
C40 C45 C47 114.3(2) . . ?
C46 C45 C47 109.9(2) . . ?
C40 C45 H45 107.6 . . ?
C46 C45 H45 107.6 . . ?
C47 C45 H45 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 111.9(2) . . ?
C44 C48 C50 111.8(2) . . ?
C49 C48 C50 110.3(3) . . ?
C44 C48 H48 107.5 . . ?
C49 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Mo2 116.71(17) . . ?
C52 C51 H51A 108.1 . . ?
Mo2 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
Mo2 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
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 . . ?
C54 C53 Mo1 122.9(2) . . ?
C54 C53 Mo2 83.01(18) . . ?
Mo1 C53 Mo2 53.22(6) . . ?
C54 C53 H53 118.5 . . ?
Mo1 C53 H53 118.5 . . ?
Mo2 C53 H53 138.9 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H54B 120.0 . . ?
H54A C54 H54B 120.0 . . ?
C60 C55 C56 120.2(3) . . ?
C60 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 120.7(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 119.5(3) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C59 C58 C57 119.7(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 119.9(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 120.0(3) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?

_refine_diff_density_max         1.308
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.079


_vrf_PLAT410_jcm0117a            
;
PROBLEM: Short Intra H H contact    H8       ..H54A       1.79 Ang.  
RESPONSE: This short intramolecular H-H contact involves hydrogen atoms
located in ideal calculated positions and thus susceptible to 
inaccuracies. Nevertheless we are sure about the proposed chemical
formulation, which is further supported by other spectroscopic
techniques (NMR, IR).
;


