# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1555280'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C22 H30 N4 O2'
_chemical_formula_sum            'C22 H30 N4 O2'
_chemical_formula_weight         382.51
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.6984(9)
_cell_length_b                   6.5177(5)
_cell_length_c                   13.3114(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.418(2)
_cell_angle_gamma                90
_cell_volume                     1008.59(13)
_cell_formula_units_Z            2
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.2594
_exptl_crystal_F_000             412.1675
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17071
_diffrn_reflns_theta_full        29.1622
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.46
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -10
_reflns_number_gt                2234
_reflns_number_total             2706
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.3945
_refine_diff_density_min         -0.2335
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.7293
_refine_ls_d_res_low             8.2850
_refine_ls_goodness_of_fit_ref   1.0435
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.0435
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+0.2603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1163
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c)
;
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_refinement_flags_posn
O1 O 0.47720(7) 0.78807(12) 0.79520(6) 0.0276(2) Uani 1.000000 .
H1 H 0.4911(14) 0.742(2) 0.8565(13) 0.047(4) Uiso 1.000000 .
N1 N 0.48706(7) 0.53505(14) 0.95042(6) 0.0228(2) Uani 1.000000 .
N2 N 0.26490(7) 0.57981(14) 0.48594(6) 0.0223(2) Uani 1.000000 .
C1 C 0.41992(8) 0.63648(15) 0.74097(7) 0.0197(2) Uani 1.000000 .
C2 C 0.40185(8) 0.44338(15) 0.78489(7) 0.0188(2) Uani 1.000000 .
C3 C 0.34270(8) 0.29482(15) 0.72253(7) 0.0203(2) Uani 1.000000 .
H3 H 0.33195(8) 0.16199(15) 0.74932(7) 0.0243(3) Uiso 1.000000 R
C4 C 0.29993(9) 0.33522(16) 0.62421(7) 0.0207(2) Uani 1.000000 .
H4 H 0.26035(9) 0.23078(16) 0.58451(7) 0.0249(3) Uiso 1.000000 R
C5 C 0.31438(8) 0.53190(15) 0.58140(7) 0.0191(2) Uani 1.000000 .
C6 C 0.37870(8) 0.67841(15) 0.64162(7) 0.0204(2) Uani 1.000000 .
H6 H 0.39402(8) 0.80818(15) 0.61351(7) 0.0245(3) Uiso 1.000000 R
C7 C 0.43736(8) 0.39869(16) 0.88937(7) 0.0210(2) Uani 1.000000 .
H7 H 0.42407(8) 0.26539(16) 0.91450(7) 0.0252(3) Uiso 1.000000 R
C8 C 0.29140(9) 0.77291(16) 0.43800(8) 0.0236(2) Uani 1.000000 .
H8a H 0.23407(9) 0.79567(16) 0.37851(8) 0.0284(3) Uiso 1.000000 R
H8b H 0.28352(9) 0.88635(16) 0.48621(8) 0.0284(3) Uiso 1.000000 R
C9 C 0.41143(10) 0.78154(18) 0.40394(9) 0.0308(3) Uani 1.000000 .
H9a H 0.46911(10) 0.7672(14) 0.46284(12) 0.0463(4) Uiso 1.000000 GR
H9b H 0.4203(3) 0.6696(9) 0.3563(5) 0.0463(4) Uiso 1.000000 GR
H9c H 0.4220(3) 0.9134(6) 0.3708(6) 0.0463(4) Uiso 1.000000 GR
C10 C 0.19827(10) 0.42942(18) 0.42258(8) 0.0295(3) Uani 1.000000 .
H10a H 0.15544(10) 0.34144(18) 0.46608(8) 0.0354(3) Uiso 1.000000 R
H10b H 0.14118(10) 0.50277(18) 0.37506(8) 0.0354(3) Uiso 1.000000 R
C11 C 0.27131(14) 0.29398(19) 0.36243(10) 0.0413(3) Uani 1.000000 .
H11a H 0.3073(8) 0.3780(3) 0.3136(6) 0.0619(5) Uiso 1.000000 GR
H11b H 0.3312(6) 0.2272(13) 0.40852(13) 0.0619(5) Uiso 1.000000 GR
H11c H 0.2226(2) 0.1893(11) 0.3263(7) 0.0619(5) Uiso 1.000000 GR


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 1.3558(12) . ?
N1 N1 1.3976(16) 3_667 ?
N1 C7 1.2972(14) . ?
N2 C5 1.3722(12) . ?
N2 C8 1.4600(13) . ?
N2 C10 1.4604(13) . ?
C1 C2 1.4135(14) . ?
C1 C6 1.3834(13) . ?
C2 C3 1.4061(13) . ?
C2 C7 1.4362(13) . ?
C3 C4 1.3733(14) . ?
C4 C5 1.4207(14) . ?
C5 C6 1.4092(13) . ?
C8 C9 1.5241(15) . ?
C10 C11 1.5176(18) . ?

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
C8 N2 C5 120.85(8) . . ?
C10 N2 C5 121.65(9) . . ?
C10 N2 C8 116.86(8) . . ?
C2 C1 O1 121.10(9) . . ?
C6 C1 O1 117.63(9) . . ?
C6 C1 C2 121.26(9) . . ?
C3 C2 C1 117.10(9) . . ?
C7 C2 C1 122.73(9) . . ?
C7 C2 C3 120.13(9) . . ?
C4 C3 C2 122.23(9) . . ?
C5 C4 C3 120.55(9) . . ?
C4 C5 N2 121.34(9) . . ?
C6 C5 N2 121.05(9) . . ?
C6 C5 C4 117.59(9) . . ?
C5 C6 C1 121.12(9) . . ?
C2 C7 N1 121.91(9) . . ?
C9 C8 N2 114.17(9) . . ?
C11 C10 N2 113.54(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_M1
_database_code_depnum_ccdc_archive 'CCDC 1837299'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-25 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         'C22 H32 Mo2 N4 O9, 0.5(C22 H30 N4 O2)'
_chemical_formula_sum            'C33 H47 Mo2 N6 O10'
_chemical_formula_weight         879.64

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                   12.729(3)
_cell_length_b                   12.785(3)
_cell_length_c                   12.973(3)
_cell_angle_alpha                61.776(12)
_cell_angle_beta                 81.520(13)
_cell_angle_gamma                74.814(13)
_cell_volume                     1794.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1968
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      23.36

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27172
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.348
_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             6581
_reflns_number_gt                4147
_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 APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014/7 (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)+(0.1075P)²+0.6185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0142(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6581
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.12115(5) 0.15068(6) 0.42971(5) 0.0301(2) Uani 1 1 d . . . . .
Mo2 Mo 0.37960(5) 0.14286(6) 0.27772(5) 0.0364(3) Uani 1 1 d . . . . .
O1W O 0.1737(4) -0.0626(5) 0.5093(4) 0.0391(13) Uani 1 1 d . . . . .
H1W1 H 0.1255 -0.1201 0.5450 0.047 Uiso 1 1 d R U . . .
H1W2 H 0.1789 -0.0484 0.4352 0.047 Uiso 1 1 d R U . . .
O2W O 0.3067(4) 0.3520(5) 0.2225(4) 0.0395(13) Uani 1 1 d . . . . .
H2W1 H 0.2904 0.3675 0.2850 0.047 Uiso 1 1 d R U . . .
H2W2 H 0.2633 0.3747 0.1524 0.047 Uiso 1 1 d R U . . .
O11 O 0.0664(4) 0.1006(4) 0.5927(4) 0.0327(12) Uani 1 1 d . . . . .
O12 O 0.5110(4) 0.1973(5) 0.2714(4) 0.0427(13) Uani 1 1 d . . . . .
O13 O 0.0106(4) 0.1371(5) 0.3804(4) 0.0427(14) Uani 1 1 d . . . . .
O14 O 0.0990(4) 0.3018(4) 0.3884(4) 0.0344(12) Uani 1 1 d . . . . .
O15 O 0.3769(5) 0.1865(5) 0.1320(4) 0.0521(16) Uani 1 1 d . . . . .
O16 O 0.4348(4) -0.0076(5) 0.3367(5) 0.0499(15) Uani 1 1 d . . . . .
O17 O 0.2302(4) 0.1378(5) 0.3188(4) 0.0354(12) Uani 1 1 d . . . . .
N11 N 0.2746(4) 0.1087(5) 0.5258(5) 0.0274(13) Uani 1 1 d . . . . .
N12 N 0.3617(4) 0.1553(6) 0.4493(5) 0.0309(14) Uani 1 1 d . . . . .
C100 C 0.1041(6) 0.0244(7) 0.7009(6) 0.0307(17) Uani 1 1 d . . . . .
C101 C 0.0315(6) -0.0250(8) 0.7909(6) 0.047(2) Uani 1 1 d . . . . .
H101 H -0.0431 -0.0072 0.7739 0.056 Uiso 1 1 calc R U . . .
C102 C 0.0643(7) -0.0999(8) 0.9053(7) 0.054(2) Uani 1 1 d . . . . .
C103 C 0.1756(6) -0.1268(7) 0.9296(6) 0.041(2) Uani 1 1 d . . . . .
H103 H 0.2002 -0.1783 1.0072 0.049 Uiso 1 1 calc R U . . .
C104 C 0.2477(6) -0.0783(7) 0.8406(6) 0.0384(19) Uani 1 1 d . . . . .
H104 H 0.3221 -0.0961 0.8583 0.046 Uiso 1 1 calc R U . . .
C105 C 0.2163(6) -0.0034(6) 0.7245(6) 0.0306(17) Uani 1 1 d . . . . .
C106 C 0.2943(5) 0.0448(7) 0.6361(6) 0.0313(17) Uani 1 1 d . . . . .
H106 H 0.3665 0.0291 0.6595 0.038 Uiso 1 1 calc R U . . .
C107 C 0.4138(6) 0.2113(7) 0.4811(6) 0.0362(19) Uani 1 1 d . . . . .
H107 H 0.3898 0.2175 0.5513 0.043 Uiso 1 1 calc R U . . .
C108 C 0.5025(6) 0.2625(8) 0.4187(6) 0.042(2) Uani 1 1 d . . . . .
C109 C 0.5515(6) 0.2529(7) 0.3173(7) 0.041(2) Uani 1 1 d . . . . .
C110 C 0.6402(6) 0.3029(8) 0.2607(7) 0.054(2) Uani 1 1 d . . . . .
H110 H 0.6691 0.3013 0.1895 0.065 Uiso 1 1 calc R U . . .
C111 C 0.6879(8) 0.3571(10) 0.3116(7) 0.073(3) Uani 1 1 d . . . . .
C112 C 0.6406(7) 0.3663(10) 0.4100(7) 0.067(3) Uani 1 1 d . . . . .
H112 H 0.6700 0.4056 0.4419 0.080 Uiso 1 1 calc R U . . .
C113 C 0.5509(7) 0.3187(9) 0.4621(7) 0.055(3) Uani 1 1 d . . . . .
H113 H 0.5204 0.3244 0.5312 0.066 Uiso 1 1 calc R U . . .
N13 N -0.0107(9) -0.1255(12) 1.0009(10) 0.033(4) Uiso 0.533(18) 1 d . . P A 1
C114 C 0.0175(13) -0.2079(16) 1.1181(13) 0.034(4) Uiso 0.533(18) 1 d . . P A 1
H11A H -0.0470 -0.2013 1.1694 0.041 Uiso 0.533(18) 1 calc R U P A 1
H11B H 0.0751 -0.1829 1.1392 0.041 Uiso 0.533(18) 1 calc R U P A 1
C115 C 0.0585(14) -0.3442(19) 1.1440(14) 0.033(4) Uiso 0.533(18) 1 d . . P A 1
H11C H 0.0011 -0.3713 1.1264 0.049 Uiso 0.533(18) 1 calc R U P A 1
H11D H 0.0765 -0.3942 1.2268 0.049 Uiso 0.533(18) 1 calc R U P A 1
H11E H 0.1234 -0.3526 1.0952 0.049 Uiso 0.533(18) 1 calc R U P A 1
C116 C -0.1244(14) -0.0960(16) 0.9783(15) 0.053(5) Uiso 0.533(18) 1 d . . P A 1
H11F H -0.1443 -0.0092 0.9206 0.064 Uiso 0.533(18) 1 calc R U P A 1
H11G H -0.1661 -0.1054 1.0517 0.064 Uiso 0.533(18) 1 calc R U P A 1
C117 C -0.159(2) -0.168(2) 0.934(2) 0.077(7) Uiso 0.533(18) 1 d . . P A 1
H11H H -0.1073 -0.1770 0.8736 0.115 Uiso 0.533(18) 1 calc R U P A 1
H11I H -0.2317 -0.1271 0.9011 0.115 Uiso 0.533(18) 1 calc R U P A 1
H11J H -0.1621 -0.2490 0.9988 0.115 Uiso 0.533(18) 1 calc R U P A 1
N13' N -0.0090(11) -0.1763(15) 0.9827(12) 0.040(4) Uiso 0.467(18) 1 d . . P A 2
C14' C 0.0233(17) -0.254(2) 1.1159(17) 0.047(6) Uiso 0.467(18) 1 d . . P A 2
H14A H 0.0770 -0.2207 1.1330 0.056 Uiso 0.467(18) 1 calc R U P A 2
H14B H -0.0419 -0.2508 1.1674 0.056 Uiso 0.467(18) 1 calc R U P A 2
C15' C 0.071(2) -0.382(2) 1.137(2) 0.064(8) Uiso 0.467(18) 1 d . . P A 2
H15A H 0.0160 -0.4159 1.1249 0.096 Uiso 0.467(18) 1 calc R U P A 2
H15B H 0.0968 -0.4315 1.2172 0.096 Uiso 0.467(18) 1 calc R U P A 2
H15C H 0.1330 -0.3834 1.0819 0.096 Uiso 0.467(18) 1 calc R U P A 2
C16' C -0.1184(18) -0.178(2) 0.953(2) 0.053(6) Uiso 0.467(18) 1 d . . P A 2
H16A H -0.1336 -0.2598 1.0028 0.064 Uiso 0.467(18) 1 calc R U P A 2
H16B H -0.1155 -0.1632 0.8703 0.064 Uiso 0.467(18) 1 calc R U P A 2
C17' C -0.2136(18) -0.0808(19) 0.9692(18) 0.061(7) Uiso 0.467(18) 1 d . . P A 2
H17A H -0.2276 -0.1050 1.0529 0.092 Uiso 0.467(18) 1 calc R U P A 2
H17B H -0.2794 -0.0748 0.9341 0.092 Uiso 0.467(18) 1 calc R U P A 2
H17C H -0.1934 -0.0016 0.9309 0.092 Uiso 0.467(18) 1 calc R U P A 2
N14 N 0.7797(8) 0.4018(12) 0.2583(8) 0.113(4) Uani 1 1 d . . . . .
C118 C 0.8541(13) 0.3740(13) 0.1586(10) 0.107(5) Uani 1 1 d . . . . .
H11K H 0.9321 0.3698 0.1631 0.128 Uiso 1 1 calc R U . . .
H11L H 0.8448 0.2999 0.1576 0.128 Uiso 1 1 calc R U . . .
C119 C 0.8006(14) 0.4858(16) 0.063(2) 0.185(9) Uani 1 1 d . . . . .
H11M H 0.7350 0.4734 0.0428 0.277 Uiso 1 1 calc R U . . .
H11N H 0.8504 0.5084 -0.0059 0.277 Uiso 1 1 calc R U . . .
H11O H 0.7804 0.5512 0.0860 0.277 Uiso 1 1 calc R U . . .
C120 C 0.8347(11) 0.4485(16) 0.3118(11) 0.113(6) Uani 1 1 d . . . . .
H12A H 0.8340 0.3979 0.3978 0.136 Uiso 1 1 calc R U . . .
H12B H 0.9116 0.4442 0.2834 0.136 Uiso 1 1 calc R U . . .
C121 C 0.7819(11) 0.5724(14) 0.2837(10) 0.099(5) Uani 1 1 d . . . . .
H12C H 0.7946 0.6248 0.2006 0.148 Uiso 1 1 calc R U . . .
H12D H 0.8114 0.5984 0.3313 0.148 Uiso 1 1 calc R U . . .
H12E H 0.7034 0.5785 0.3001 0.148 Uiso 1 1 calc R U . . .
O21 O 0.7602(4) 0.5580(5) 0.6154(5) 0.0428(14) Uani 1 1 d . . . . .
H21 H 0.8168 0.5700 0.5731 0.064 Uiso 1 1 calc R U . . .
C200 C 0.7472(6) 0.4424(8) 0.6474(6) 0.0373(19) Uani 1 1 d . . . . .
C201 C 0.6547(6) 0.4115(8) 0.7130(6) 0.042(2) Uani 1 1 d . . . . .
H201 H 0.6038 0.4695 0.7318 0.051 Uiso 1 1 calc R U . . .
C202 C 0.6347(7) 0.2972(9) 0.7519(7) 0.055(2) Uani 1 1 d . . . . .
N23 N 0.5463(7) 0.2689(9) 0.8284(8) 0.081(3) Uani 1 1 d . . . . .
C203 C 0.7118(7) 0.2137(8) 0.7202(7) 0.051(2) Uani 1 1 d . . . . .
H203 H 0.6986 0.1359 0.7422 0.062 Uiso 1 1 calc R U . . .
C204 C 0.8067(6) 0.2454(7) 0.6567(6) 0.0383(19) Uani 1 1 d . . . . .
H204 H 0.8582 0.1881 0.6374 0.046 Uiso 1 1 calc R U . . .
C205 C 0.8272(6) 0.3597(7) 0.6212(6) 0.0356(18) Uani 1 1 d . . . . .
C206 C 0.9289(6) 0.3886(7) 0.5617(6) 0.0338(18) Uani 1 1 d . . . . .
H206 H 0.9823 0.3281 0.5487 0.041 Uiso 1 1 calc R U . . .
N21 N 0.9483(5) 0.4927(6) 0.5264(5) 0.0359(15) Uani 1 1 d . . . . .
C214 C 0.4764(8) 0.3514(11) 0.8745(9) 0.079(3) Uani 1 1 d . . . . .
H21A H 0.4087 0.3219 0.9087 0.094 Uiso 1 1 calc R U . . .
H21B H 0.4556 0.4334 0.8080 0.094 Uiso 1 1 calc R U . . .
C215 C 0.5269(10) 0.3627(13) 0.9653(9) 0.107(5) Uani 1 1 d . . . . .
H21C H 0.4750 0.4186 0.9902 0.160 Uiso 1 1 calc R U . . .
H21D H 0.5459 0.2825 1.0329 0.160 Uiso 1 1 calc R U . . .
H21E H 0.5928 0.3943 0.9320 0.160 Uiso 1 1 calc R U . . .
C216 C 0.5288(10) 0.1475(13) 0.8826(12) 0.112(5) Uani 1 1 d . . . . .
H21F H 0.5015 0.1257 0.9642 0.134 Uiso 1 1 calc R U . . .
H21G H 0.5988 0.0898 0.8851 0.134 Uiso 1 1 calc R U . . .
C217 C 0.4499(15) 0.1369(16) 0.8181(15) 0.146(6) Uani 1 1 d . . . . .
H21H H 0.3848 0.2024 0.8048 0.219 Uiso 1 1 calc R U . . .
H21I H 0.4297 0.0580 0.8638 0.219 Uiso 1 1 calc R U . . .
H21J H 0.4826 0.1431 0.7427 0.219 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 O14 1.696(5) . ?
Mo1 O13 1.708(5) . ?
Mo1 O17 1.881(5) . ?
Mo1 O11 1.971(4) . ?
Mo1 N11 2.279(5) . ?
Mo1 O1W 2.353(5) . ?
Mo2 O16 1.684(6) . ?
Mo2 O15 1.702(5) . ?
Mo2 O17 1.907(5) . ?
Mo2 O12 1.950(5) . ?
Mo2 N12 2.281(6) . ?
Mo2 O2W 2.368(5) . ?
O1W H1W1 0.9802 . ?
O1W H1W2 0.8851 . ?
O2W H2W1 0.9059 . ?
O2W H2W2 1.0147 . ?
O11 C100 1.345(8) . ?
O12 C109 1.345(9) . ?
N11 C106 1.293(8) . ?
N11 N12 1.424(7) . ?
N12 C107 1.315(9) . ?
C100 C101 1.381(9) . ?
C100 C105 1.421(9) . ?
C101 C102 1.387(11) . ?
C101 H101 0.9500 . ?
C102 N13 1.409(13) . ?
C102 C103 1.414(11) . ?
C102 N13' 1.451(16) . ?
C103 C104 1.366(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.400(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.413(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.405(9) . ?
C107 H107 0.9500 . ?
C108 C113 1.389(10) . ?
C108 C109 1.416(11) . ?
C109 C110 1.383(9) . ?
C110 C111 1.434(12) . ?
C110 H110 0.9500 . ?
C111 C112 1.373(13) . ?
C111 N14 1.382(10) . ?
C112 C113 1.371(10) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
N13 C114 1.413(18) . ?
N13 C116 1.43(2) . ?
C114 C115 1.56(2) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C116 C117 1.47(3) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
N13' C16' 1.51(3) . ?
N13' C14' 1.59(2) . ?
C14' C15' 1.50(3) . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C16' C17' 1.56(3) . ?
C16' H16A 0.9900 . ?
C16' H16B 0.9900 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
N14 C120 1.443(14) . ?
N14 C118 1.609(16) . ?
C118 C119 1.455(19) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 C121 1.436(18) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
O21 C200 1.383(9) . ?
O21 H21 0.8400 . ?
C200 C201 1.377(9) . ?
C200 C205 1.395(11) . ?
C201 C202 1.383(12) . ?
C201 H201 0.9500 . ?
C202 N23 1.388(11) . ?
C202 C203 1.422(13) . ?
N23 C216 1.434(14) . ?
N23 C214 1.486(14) . ?
C203 C204 1.396(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.394(10) . ?
C204 H204 0.9500 . ?
C205 C206 1.446(9) . ?
C206 N21 1.267(9) . ?
C206 H206 0.9500 . ?
N21 N21 1.406(11) 2_766 ?
C214 C215 1.501(14) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C215 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C216 C217 1.469(17) . ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C217 H21H 0.9800 . ?
C217 H21I 0.9800 . ?
C217 H21J 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
O14 Mo1 O13 103.9(2) . . ?
O14 Mo1 O17 99.8(2) . . ?
O13 Mo1 O17 102.0(2) . . ?
O14 Mo1 O11 97.2(2) . . ?
O13 Mo1 O11 95.9(2) . . ?
O17 Mo1 O11 151.4(2) . . ?
O14 Mo1 N11 92.3(2) . . ?
O13 Mo1 N11 163.2(2) . . ?
O17 Mo1 N11 78.74(19) . . ?
O11 Mo1 N11 77.74(18) . . ?
O14 Mo1 O1W 170.05(19) . . ?
O13 Mo1 O1W 85.6(2) . . ?
O17 Mo1 O1W 80.69(19) . . ?
O11 Mo1 O1W 78.67(19) . . ?
N11 Mo1 O1W 77.97(18) . . ?
O16 Mo2 O15 104.2(3) . . ?
O16 Mo2 O17 99.4(2) . . ?
O15 Mo2 O17 99.4(2) . . ?
O16 Mo2 O12 97.6(2) . . ?
O15 Mo2 O12 96.6(2) . . ?
O17 Mo2 O12 152.9(2) . . ?
O16 Mo2 N12 95.7(3) . . ?
O15 Mo2 N12 160.1(3) . . ?
O17 Mo2 N12 78.54(19) . . ?
O12 Mo2 N12 78.9(2) . . ?
O16 Mo2 O2W 171.3(2) . . ?
O15 Mo2 O2W 84.3(2) . . ?
O17 Mo2 O2W 80.86(19) . . ?
O12 Mo2 O2W 79.2(2) . . ?
N12 Mo2 O2W 75.82(19) . . ?
Mo1 O1W H1W1 126.6 . . ?
Mo1 O1W H1W2 84.1 . . ?
H1W1 O1W H1W2 103.0 . . ?
Mo2 O2W H2W1 112.4 . . ?
Mo2 O2W H2W2 100.0 . . ?
H2W1 O2W H2W2 132.5 . . ?
C100 O11 Mo1 137.7(4) . . ?
C109 O12 Mo2 140.5(5) . . ?
Mo1 O17 Mo2 141.9(3) . . ?
C106 N11 N12 117.2(5) . . ?
C106 N11 Mo1 129.4(4) . . ?
N12 N11 Mo1 113.2(4) . . ?
C107 N12 N11 115.8(5) . . ?
C107 N12 Mo2 128.2(4) . . ?
N11 N12 Mo2 115.6(4) . . ?
O11 C100 C101 119.0(6) . . ?
O11 C100 C105 121.3(6) . . ?
C101 C100 C105 119.7(7) . . ?
C100 C101 C102 121.9(7) . . ?
C100 C101 H101 119.0 . . ?
C102 C101 H101 119.0 . . ?
C101 C102 N13 122.0(8) . . ?
C101 C102 C103 118.7(7) . . ?
N13 C102 C103 117.5(8) . . ?
C101 C102 N13' 116.0(9) . . ?
C103 C102 N13' 122.1(8) . . ?
C104 C103 C102 119.5(7) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 122.6(7) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C104 C105 C106 120.2(6) . . ?
C104 C105 C100 117.6(6) . . ?
C106 C105 C100 122.3(6) . . ?
N11 C106 C105 124.7(6) . . ?
N11 C106 H106 117.6 . . ?
C105 C106 H106 117.6 . . ?
N12 C107 C108 124.7(7) . . ?
N12 C107 H107 117.6 . . ?
C108 C107 H107 117.6 . . ?
C113 C108 C107 119.1(7) . . ?
C113 C108 C109 117.0(7) . . ?
C107 C108 C109 123.7(7) . . ?
O12 C109 C110 118.0(7) . . ?
O12 C109 C108 120.7(6) . . ?
C110 C109 C108 121.3(7) . . ?
C109 C110 C111 118.7(8) . . ?
C109 C110 H110 120.6 . . ?
C111 C110 H110 120.6 . . ?
C112 C111 N14 121.3(9) . . ?
C112 C111 C110 119.9(7) . . ?
N14 C111 C110 118.8(9) . . ?
C113 C112 C111 119.7(8) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C108 123.1(9) . . ?
C112 C113 H113 118.5 . . ?
C108 C113 H113 118.5 . . ?
C102 N13 C114 124.2(11) . . ?
C102 N13 C116 118.6(11) . . ?
C114 N13 C116 114.8(12) . . ?
N13 C114 C115 115.2(13) . . ?
N13 C114 H11A 108.5 . . ?
C115 C114 H11A 108.5 . . ?
N13 C114 H11B 108.5 . . ?
C115 C114 H11B 108.5 . . ?
H11A C114 H11B 107.5 . . ?
C114 C115 H11C 109.5 . . ?
C114 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
N13 C116 C117 116.3(18) . . ?
N13 C116 H11F 108.2 . . ?
C117 C116 H11F 108.2 . . ?
N13 C116 H11G 108.2 . . ?
C117 C116 H11G 108.2 . . ?
H11F C116 H11G 107.4 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C102 N13' C16' 126.7(13) . . ?
C102 N13' C14' 116.1(12) . . ?
C16' N13' C14' 116.8(15) . . ?
C15' C14' N13' 107.5(16) . . ?
C15' C14' H14A 110.2 . . ?
N13' C14' H14A 110.2 . . ?
C15' C14' H14B 110.2 . . ?
N13' C14' H14B 110.2 . . ?
H14A C14' H14B 108.5 . . ?
C14' C15' H15A 109.5 . . ?
C14' C15' H15B 109.5 . . ?
H15A C15' H15B 109.5 . . ?
C14' C15' H15C 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
N13' C16' C17' 113.1(19) . . ?
N13' C16' H16A 109.0 . . ?
C17' C16' H16A 109.0 . . ?
N13' C16' H16B 109.0 . . ?
C17' C16' H16B 109.0 . . ?
H16A C16' H16B 107.8 . . ?
C16' C17' H17A 109.5 . . ?
C16' C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C16' C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C111 N14 C120 120.3(9) . . ?
C111 N14 C118 125.0(10) . . ?
C120 N14 C118 112.4(9) . . ?
C119 C118 N14 94.1(14) . . ?
C119 C118 H11K 112.9 . . ?
N14 C118 H11K 112.9 . . ?
C119 C118 H11L 112.9 . . ?
N14 C118 H11L 112.9 . . ?
H11K C118 H11L 110.3 . . ?
C118 C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C118 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C121 C120 N14 110.2(12) . . ?
C121 C120 H12A 109.6 . . ?
N14 C120 H12A 109.6 . . ?
C121 C120 H12B 109.6 . . ?
N14 C120 H12B 109.6 . . ?
H12A C120 H12B 108.1 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C200 O21 H21 109.5 . . ?
C201 C200 O21 116.2(7) . . ?
C201 C200 C205 122.3(8) . . ?
O21 C200 C205 121.4(6) . . ?
C200 C201 C202 121.0(8) . . ?
C200 C201 H201 119.5 . . ?
C202 C201 H201 119.5 . . ?
C201 C202 N23 117.2(9) . . ?
C201 C202 C203 117.8(7) . . ?
N23 C202 C203 124.7(9) . . ?
C202 N23 C216 119.9(10) . . ?
C202 N23 C214 123.9(9) . . ?
C216 N23 C214 115.5(9) . . ?
C204 C203 C202 120.3(8) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C205 C204 C203 121.1(8) . . ?
C205 C204 H204 119.4 . . ?
C203 C204 H204 119.4 . . ?
C204 C205 C200 117.3(7) . . ?
C204 C205 C206 120.5(7) . . ?
C200 C205 C206 122.3(7) . . ?
N21 C206 C205 121.6(7) . . ?
N21 C206 H206 119.2 . . ?
C205 C206 H206 119.2 . . ?
C206 N21 N21 115.8(8) . 2_766 ?
N23 C214 C215 115.4(9) . . ?
N23 C214 H21A 108.4 . . ?
C215 C214 H21A 108.4 . . ?
N23 C214 H21B 108.4 . . ?
C215 C214 H21B 108.4 . . ?
H21A C214 H21B 107.5 . . ?
C214 C215 H21C 109.5 . . ?
C214 C215 H21D 109.5 . . ?
H21C C215 H21D 109.5 . . ?
C214 C215 H21E 109.5 . . ?
H21C C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
N23 C216 C217 111.0(12) . . ?
N23 C216 H21F 109.4 . . ?
C217 C216 H21F 109.4 . . ?
N23 C216 H21G 109.4 . . ?
C217 C216 H21G 109.4 . . ?
H21F C216 H21G 108.0 . . ?
C216 C217 H21H 109.5 . . ?
C216 C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C216 C217 H21J 109.5 . . ?
H21H C217 H21J 109.5 . . ?
H21I C217 H21J 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
O14 Mo1 O17 Mo2 71.1(5) . . . . ?
O13 Mo1 O17 Mo2 177.8(4) . . . . ?
O11 Mo1 O17 Mo2 -54.5(7) . . . . ?
N11 Mo1 O17 Mo2 -19.3(4) . . . . ?
O1W Mo1 O17 Mo2 -98.8(5) . . . . ?
C106 N11 N12 C107 -48.9(9) . . . . ?
Mo1 N11 N12 C107 134.6(5) . . . . ?
C106 N11 N12 Mo2 138.0(5) . . . . ?
Mo1 N11 N12 Mo2 -38.5(5) . . . . ?
Mo1 O11 C100 C101 -152.3(6) . . . . ?
Mo1 O11 C100 C105 29.4(10) . . . . ?
O11 C100 C101 C102 -177.1(8) . . . . ?
C105 C100 C101 C102 1.2(13) . . . . ?
C100 C101 C102 N13 163.7(10) . . . . ?
C100 C101 C102 C103 -0.5(14) . . . . ?
C100 C101 C102 N13' -160.5(11) . . . . ?
C101 C102 C103 C104 0.4(13) . . . . ?
N13 C102 C103 C104 -164.5(10) . . . . ?
N13' C102 C103 C104 159.1(11) . . . . ?
C102 C103 C104 C105 -0.9(13) . . . . ?
C103 C104 C105 C106 179.7(7) . . . . ?
C103 C104 C105 C100 1.6(12) . . . . ?
O11 C100 C105 C104 176.6(7) . . . . ?
C101 C100 C105 C104 -1.6(11) . . . . ?
O11 C100 C105 C106 -1.5(11) . . . . ?
C101 C100 C105 C106 -179.8(7) . . . . ?
N12 N11 C106 C105 176.9(6) . . . . ?
Mo1 N11 C106 C105 -7.3(11) . . . . ?
C104 C105 C106 N11 175.7(7) . . . . ?
C100 C105 C106 N11 -6.2(12) . . . . ?
N11 N12 C107 C108 179.4(7) . . . . ?
Mo2 N12 C107 C108 -8.6(11) . . . . ?
N12 C107 C108 C113 -179.7(8) . . . . ?
N12 C107 C108 C109 -4.4(13) . . . . ?
Mo2 O12 C109 C110 -162.0(6) . . . . ?
Mo2 O12 C109 C108 16.3(12) . . . . ?
C113 C108 C109 O12 178.5(7) . . . . ?
C107 C108 C109 O12 3.2(12) . . . . ?
C113 C108 C109 C110 -3.2(12) . . . . ?
C107 C108 C109 C110 -178.5(8) . . . . ?
O12 C109 C110 C111 -176.9(8) . . . . ?
C108 C109 C110 C111 4.8(13) . . . . ?
C109 C110 C111 C112 -4.6(15) . . . . ?
C109 C110 C111 N14 176.9(10) . . . . ?
N14 C111 C112 C113 -178.6(10) . . . . ?
C110 C111 C112 C113 2.9(16) . . . . ?
C111 C112 C113 C108 -1.4(16) . . . . ?
C107 C108 C113 C112 177.0(9) . . . . ?
C109 C108 C113 C112 1.5(14) . . . . ?
C101 C102 N13 C114 175.2(12) . . . . ?
C103 C102 N13 C114 -20.4(18) . . . . ?
C101 C102 N13 C116 14.0(19) . . . . ?
C103 C102 N13 C116 178.4(12) . . . . ?
C102 N13 C114 C115 -66.0(18) . . . . ?
C116 N13 C114 C115 96.0(16) . . . . ?
C102 N13 C116 C117 68(2) . . . . ?
C114 N13 C116 C117 -94.8(19) . . . . ?
C101 C102 N13' C16' -3(2) . . . . ?
C103 C102 N13' C16' -162.2(15) . . . . ?
C101 C102 N13' C14' -175.1(13) . . . . ?
C103 C102 N13' C14' 26(2) . . . . ?
C102 N13' C14' C15' -102.7(18) . . . . ?
C16' N13' C14' C15' 84(2) . . . . ?
C102 N13' C16' C17' -86(2) . . . . ?
C14' N13' C16' C17' 86(2) . . . . ?
C112 C111 N14 C120 6.3(19) . . . . ?
C110 C111 N14 C120 -175.2(12) . . . . ?
C112 C111 N14 C118 167.9(12) . . . . ?
C110 C111 N14 C118 -13.6(18) . . . . ?
C111 N14 C118 C119 96.5(14) . . . . ?
C120 N14 C118 C119 -100.6(14) . . . . ?
C111 N14 C120 C121 -82.7(15) . . . . ?
C118 N14 C120 C121 113.5(13) . . . . ?
O21 C200 C201 C202 -178.6(7) . . . . ?
C205 C200 C201 C202 -2.9(11) . . . . ?
C200 C201 C202 N23 172.9(8) . . . . ?
C200 C201 C202 C203 -1.1(12) . . . . ?
C201 C202 N23 C216 -172.6(10) . . . . ?
C203 C202 N23 C216 0.9(15) . . . . ?
C201 C202 N23 C214 -3.1(13) . . . . ?
C203 C202 N23 C214 170.4(9) . . . . ?
C201 C202 C203 C204 3.1(12) . . . . ?
N23 C202 C203 C204 -170.4(8) . . . . ?
C202 C203 C204 C205 -1.2(12) . . . . ?
C203 C204 C205 C200 -2.6(10) . . . . ?
C203 C204 C205 C206 176.3(7) . . . . ?
C201 C200 C205 C204 4.7(11) . . . . ?
O21 C200 C205 C204 -179.8(6) . . . . ?
C201 C200 C205 C206 -174.1(7) . . . . ?
O21 C200 C205 C206 1.4(11) . . . . ?
C204 C205 C206 N21 178.5(7) . . . . ?
C200 C205 C206 N21 -2.7(11) . . . . ?
C205 C206 N21 N21 177.9(7) . . . 2_766 ?
C202 N23 C214 C215 -73.4(13) . . . . ?
C216 N23 C214 C215 96.5(12) . . . . ?
C202 N23 C216 C217 -96.7(13) . . . . ?
C214 N23 C216 C217 92.9(14) . . . . ?

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
O1W H1W1 O13 0.98 1.87 2.712(7) 142.4 2_556
O2W H2W1 O21 0.91 1.89 2.778(7) 164.6 2_666
C106 H106 O16 0.95 2.48 3.402(8) 164.6 2_656
C117 H11I O15 0.98 2.34 3.11(3) 135.7 2_556
C15' H15B O21 0.98 2.64 3.56(3) 156.7 2_657
C17' H17B O15 0.98 2.59 3.44(2) 144.8 2_556
O21 H21 N21 0.84 1.88 2.610(8) 144.1 .
C206 H206 O11 0.95 2.63 3.494(10) 151.8 1_655
C206 H206 O14 0.95 2.48 3.263(9) 139.9 1_655
C214 H21A O15 0.99 2.61 3.271(11) 123.8 1_556
C215 H21D O15 0.98 2.62 3.134(13) 113.0 1_556
C217 H21J O16 0.98 2.36 3.150(18) 136.8 2_656

_refine_diff_density_max         1.135
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.149

