# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ic14622
_database_code_depnum_ccdc_archive 'CCDC 1936063'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C14 H22 Mo2 N10 O4'
_chemical_formula_weight         586.29

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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   11.3025(7)
_cell_length_b                   19.3312(12)
_cell_length_c                   10.8564(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.6150(10)
_cell_angle_gamma                90
_cell_volume                     2156.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6101
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.206
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUEKR SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8326
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2555
_reflns_number_gt                2396
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0214P)²+1.9468P] 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         2555
_refine_ls_number_parameters     172
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.090
_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
Mo Mo 0.64661(2) 0.41558(2) 0.81370(2) 0.01950(6) Uani 1 1 d . U . . .
N1 N 0.53394(19) 0.5000 0.6861(2) 0.0215(4) Uani 1 2 d S T P . .
N2 N 0.4227(2) 0.5000 0.5981(2) 0.0209(4) Uani 1 2 d S T P . .
N3 N 0.3207(2) 0.5000 0.5158(2) 0.0314(5) Uani 1 2 d S T P . .
N4 N 0.6237(2) 0.5000 0.9494(2) 0.0250(4) Uani 1 2 d S TU P . .
N5 N 0.6657(2) 0.5000 1.0717(2) 0.0269(4) Uani 1 2 d S TU P . .
N6 N 0.7029(3) 0.5000 1.1874(2) 0.0406(6) Uani 1 2 d S T P . .
N7 N 0.7910(2) 0.5000 0.8271(2) 0.0236(4) Uani 1 2 d S T P . .
N8 N 0.8794(2) 0.5000 0.7936(2) 0.0259(4) Uani 1 2 d S T P . .
N9 N 0.9663(2) 0.5000 0.7649(3) 0.0436(6) Uani 1 2 d S T P . .
C1 C 0.65373(17) 0.36302(9) 0.66406(18) 0.0242(3) Uani 1 1 d . U . . .
C2 C 0.49525(17) 0.35664(9) 0.77095(18) 0.0251(3) Uani 1 1 d . U . . .
C3 C 0.6808(2) 0.34341(11) 0.9939(2) 0.0359(5) Uani 1 1 d . . . . .
H3A H 0.6550 0.3611 1.0648 0.043 Uiso 1 1 calc R U . . .
H3B H 0.6619 0.2937 0.9733 0.043 Uiso 1 1 calc R U . . .
C4 C 0.79814(19) 0.36863(10) 0.99554(19) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.8596 0.3974 1.0720 0.038 Uiso 1 1 calc R U . . .
C5 C 0.82964(18) 0.34569(11) 0.8895(2) 0.0319(4) Uani 1 1 d . . . . .
H5A H 0.8159 0.2960 0.8656 0.038 Uiso 1 1 calc R U . . .
H5B H 0.9091 0.3653 0.8859 0.038 Uiso 1 1 calc R U . . .
O1 O 0.65712(15) 0.33126(7) 0.57529(15) 0.0374(3) Uani 1 1 d . . . . .
O2 O 0.40743(14) 0.31950(8) 0.74178(15) 0.0356(3) Uani 1 1 d . . . . .
N10 N 0.0000 0.64474(11) 0.5000 0.0280(5) Uani 1 2 d S T P . .
C6 C -0.0363(11) 0.6895(7) 0.5904(13) 0.064(4) Uani 0.5 1 d . . P A -1
H6A H -0.1206 0.7114 0.5376 0.096 Uiso 0.5 1 calc R U P A -1
H6B H 0.0301 0.7253 0.6305 0.096 Uiso 0.5 1 calc R U P A -1
H6C H -0.0423 0.6613 0.6626 0.096 Uiso 0.5 1 calc R U P A -1
C7 C 0.108(2) 0.5916(7) 0.553(2) 0.065(3) Uani 0.5 1 d . . P A -1
H7A H 0.0902 0.5593 0.6129 0.097 Uiso 0.5 1 calc R U P A -1
H7B H 0.1909 0.6149 0.6032 0.097 Uiso 0.5 1 calc R U P A -1
H7C H 0.1113 0.5660 0.4765 0.097 Uiso 0.5 1 calc R U P A -1
C8 C -0.0184(11) 0.6856(7) 0.3762(13) 0.055(3) Uani 0.5 1 d . . P A -1
H8A H -0.1078 0.7032 0.3340 0.082 Uiso 0.5 1 calc R U P A -1
H8B H -0.0021 0.6559 0.3118 0.082 Uiso 0.5 1 calc R U P A -1
H8C H 0.0427 0.7246 0.4017 0.082 Uiso 0.5 1 calc R U P A -1
C9 C -0.1200(18) 0.6123(8) 0.439(2) 0.101(6) Uani 0.5 1 d . . P A -1
H9A H -0.1894 0.6470 0.4129 0.151 Uiso 0.5 1 calc R U P A -1
H9B H -0.1301 0.5793 0.5022 0.151 Uiso 0.5 1 calc R U P A -1
H9C H -0.1254 0.5877 0.3576 0.151 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo C2 1.9440(18) . ?
Mo C1 1.9460(18) . ?
Mo N1 2.1756(13) . ?
Mo C4 2.1994(18) . ?
Mo N7 2.2692(14) . ?
Mo N4 2.2847(14) . ?
Mo C3 2.3008(19) . ?
Mo C5 2.3160(18) . ?
N1 N2 1.222(3) . ?
N1 Mo 2.1756(13) 6_565 ?
N2 N3 1.127(3) . ?
N4 N5 1.209(3) . ?
N4 Mo 2.2847(14) 6_565 ?
N5 N6 1.146(3) . ?
N7 N8 1.198(3) . ?
N7 Mo 2.2692(14) 6_565 ?
N8 N9 1.148(3) . ?
C1 O1 1.157(2) . ?
C2 O2 1.157(2) . ?
C3 C4 1.407(3) . ?
C4 C5 1.411(3) . ?
N10 C9 1.387(17) . ?
N10 C6 1.489(13) . ?
N10 C8 1.498(13) . ?
N10 C7 1.511(16) . ?

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
C2 Mo C1 80.38(7) . . ?
C2 Mo N1 93.68(7) . . ?
C1 Mo N1 94.42(7) . . ?
C2 Mo C4 104.55(8) . . ?
C1 Mo C4 104.26(8) . . ?
N1 Mo C4 155.69(7) . . ?
C2 Mo N7 167.08(7) . . ?
C1 Mo N7 98.66(7) . . ?
N1 Mo N7 73.51(6) . . ?
C4 Mo N7 88.21(7) . . ?
C2 Mo N4 104.34(7) . . ?
C1 Mo N4 165.16(6) . . ?
N1 Mo N4 71.41(6) . . ?
C4 Mo N4 88.33(7) . . ?
N7 Mo N4 73.53(6) . . ?
C2 Mo C3 70.54(8) . . ?
C1 Mo C3 110.03(8) . . ?
N1 Mo C3 147.40(7) . . ?
C4 Mo C3 36.34(7) . . ?
N7 Mo C3 121.33(8) . . ?
N4 Mo C3 84.76(7) . . ?
C2 Mo C5 108.05(8) . . ?
C1 Mo C5 69.55(7) . . ?
N1 Mo C5 149.66(7) . . ?
C4 Mo C5 36.30(7) . . ?
N7 Mo C5 83.38(6) . . ?
N4 Mo C5 120.80(7) . . ?
C3 Mo C5 62.33(7) . . ?
N2 N1 Mo 129.54(5) . . ?
N2 N1 Mo 129.54(5) . 6_565 ?
Mo N1 Mo 97.20(8) . 6_565 ?
N3 N2 N1 179.2(2) . . ?
N5 N4 Mo 127.59(8) . . ?
N5 N4 Mo 127.59(8) . 6_565 ?
Mo N4 Mo 91.17(7) . 6_565 ?
N6 N5 N4 178.6(3) . . ?
N8 N7 Mo 130.49(7) . 6_565 ?
N8 N7 Mo 130.49(7) . . ?
Mo N7 Mo 91.97(7) 6_565 . ?
N9 N8 N7 178.3(3) . . ?
O1 C1 Mo 179.29(16) . . ?
O2 C2 Mo 176.59(16) . . ?
C4 C3 Mo 67.90(10) . . ?
C3 C4 C5 115.97(19) . . ?
C3 C4 Mo 75.76(11) . . ?
C5 C4 Mo 76.35(11) . . ?
C4 C5 Mo 67.35(10) . . ?
C9 N10 C6 95.5(11) . . ?
C9 N10 C8 93.8(10) . . ?
C6 N10 C8 108.1(3) . . ?
C9 N10 C7 110.2(6) . . ?
C6 N10 C7 123.0(9) . . ?
C8 N10 C7 119.3(10) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055

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

data_ic15869
_database_code_depnum_ccdc_archive 'CCDC 1936066'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C27 H24 Cl2 Mo2 N18 O4'
_chemical_formula_weight         927.42

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.2316(4)
_cell_length_b                   11.6355(4)
_cell_length_c                   28.9416(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1264(15)
_cell_angle_gamma                90
_cell_volume                     3744.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24484
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24479
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8540
_reflns_number_gt                5298
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0645P)²] 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         8540
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.69566(3) 0.91622(3) 0.19017(2) 0.02203(11) Uani 1 1 d . . . . .
Mo2 Mo 0.96296(3) 1.08505(3) 0.15608(2) 0.02063(10) Uani 1 1 d . . . . .
N1 N 0.8785(3) 0.9860(3) 0.20673(10) 0.0209(7) Uani 1 1 d . . . . .
N2 N 0.9312(3) 0.9793(3) 0.24664(12) 0.0284(8) Uani 1 1 d . . . . .
N3 N 0.9809(4) 0.9735(4) 0.28380(13) 0.0493(11) Uani 1 1 d . . . . .
N4 N 0.5783(3) 1.1593(3) 0.15084(10) 0.0247(7) Uani 1 1 d . . . . .
N5 N 0.6763(3) 1.0944(3) 0.15882(10) 0.0225(7) Uani 1 1 d . . . . .
N6 N 0.7712(3) 1.1535(3) 0.14699(10) 0.0225(7) Uani 1 1 d . . . . .
N7 N 0.7344(3) 1.2568(3) 0.13105(10) 0.0241(7) Uani 1 1 d . . . . .
N8 N 0.3152(3) 1.3143(3) 0.13342(15) 0.0518(11) Uani 1 1 d . . . . .
N9 N 0.4018(4) 1.6069(3) 0.07799(14) 0.0476(11) Uani 1 1 d . . . . .
N10 N 0.7752(4) 1.5115(3) 0.08588(15) 0.0526(11) Uani 1 1 d . . . . .
N11 N 0.7346(3) 0.8095(3) 0.08983(11) 0.0278(8) Uani 1 1 d . . . . .
N12 N 0.7714(3) 0.8866(3) 0.12217(11) 0.0249(7) Uani 1 1 d . . . . .
N13 N 0.8725(3) 0.9371(3) 0.11224(10) 0.0230(7) Uani 1 1 d . . . . .
N14 N 0.9035(3) 0.8916(3) 0.07352(11) 0.0278(8) Uani 1 1 d . . . . .
N15 N 0.6009(4) 0.6547(4) -0.00968(13) 0.0474(10) Uani 1 1 d . . . . .
N16 N 0.8930(4) 0.5336(3) -0.05783(13) 0.0439(10) Uani 1 1 d . . . . .
N17 N 1.1255(4) 0.7647(4) 0.03164(14) 0.0511(11) Uani 1 1 d . . . . .
C1 C 0.6552(4) 0.9491(4) 0.25170(15) 0.0330(10) Uani 1 1 d . . . . .
C2 C 0.7506(4) 0.7770(4) 0.22378(16) 0.0401(11) Uani 1 1 d . . . . .
C3 C 1.0343(3) 1.1949(3) 0.20257(14) 0.0269(9) Uani 1 1 d . . . . .
C4 C 1.1186(4) 1.0184(4) 0.17816(16) 0.0392(11) Uani 1 1 d . . . . .
C5 C 0.4877(4) 0.9312(4) 0.18479(18) 0.0479(13) Uani 1 1 d . . . . .
H5A H 0.4491 0.8913 0.2090 0.058 Uiso 1 1 calc R U . . .
H5B H 0.4516 1.0068 0.1754 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5231(4) 0.8645(5) 0.15018(16) 0.0487(14) Uani 1 1 d . . . . .
H6 H 0.5012 0.8841 0.1164 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5800(4) 0.7581(4) 0.16499(17) 0.0529(14) Uani 1 1 d . . . . .
H7A H 0.6084 0.7098 0.1406 0.064 Uiso 1 1 calc R U . . .
H7B H 0.5448 0.7140 0.1890 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9983(4) 1.2606(4) 0.12208(16) 0.0458(13) Uani 1 1 d . . . . .
H8A H 0.9318 1.3172 0.1188 0.055 Uiso 1 1 calc R U . . .
H8B H 1.0790 1.2949 0.1307 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9887(4) 1.1687(5) 0.08969(15) 0.0503(14) Uani 1 1 d . . . . .
H9 H 0.9251 1.1670 0.0618 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0817(5) 1.0884(5) 0.09584(16) 0.0535(15) Uani 1 1 d . . . . .
H10A H 1.1645 1.1187 0.1036 0.064 Uiso 1 1 calc R U . . .
H10B H 1.0749 1.0219 0.0743 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6168(3) 1.2571(3) 0.13404(12) 0.0235(8) Uani 1 1 d . . . . .
C12 C 0.5345(3) 1.3508(3) 0.11943(13) 0.0251(9) Uani 1 1 d . . . . .
C13 C 0.5646(4) 1.4510(4) 0.10065(14) 0.0293(10) Uani 1 1 d . . . . .
C14 C 0.4099(4) 1.3306(3) 0.12677(14) 0.0313(10) Uani 1 1 d . . . . .
C15 C 0.4731(4) 1.5375(4) 0.08783(15) 0.0354(10) Uani 1 1 d . . . . .
C16 C 0.6835(4) 1.4799(4) 0.09281(14) 0.0328(10) Uani 1 1 d . . . . .
C17 C 0.8161(4) 0.8137(3) 0.06104(12) 0.0250(9) Uani 1 1 d . . . . .
C18 C 0.8117(4) 0.7340(3) 0.02174(13) 0.0305(10) Uani 1 1 d . . . . .
C19 C 0.9096(4) 0.6964(4) 0.00392(14) 0.0326(10) Uani 1 1 d . . . . .
C20 C 0.6948(4) 0.6876(4) 0.00386(13) 0.0308(10) Uani 1 1 d . . . . .
C21 C 0.8976(4) 0.6059(4) -0.03158(15) 0.0377(11) Uani 1 1 d . . . . .
C22 C 1.0291(4) 0.7364(4) 0.01992(14) 0.0323(10) Uani 1 1 d . . . . .
O1 O 0.6340(3) 0.9627(3) 0.28941(11) 0.0545(9) Uani 1 1 d . . . . .
O2 O 0.7856(4) 0.6988(3) 0.24599(12) 0.0672(11) Uani 1 1 d . . . . .
O3 O 1.0847(3) 1.2539(3) 0.23088(11) 0.0466(8) Uani 1 1 d . . . . .
O4 O 1.2120(3) 0.9838(3) 0.19439(13) 0.0587(10) Uani 1 1 d . . . . .
N18 N 0.1255(3) 0.6463(3) 0.17796(12) 0.0316(8) Uani 1 1 d . . . . .
C23 C 0.2166(5) 0.7100(5) 0.1553(2) 0.085(2) Uani 1 1 d . . . . .
H23A H 0.2237 0.6747 0.1250 0.128 Uiso 1 1 calc R U . . .
H23B H 0.2946 0.7067 0.1753 0.128 Uiso 1 1 calc R U . . .
H23C H 0.1916 0.7903 0.1506 0.128 Uiso 1 1 calc R U . . .
C24 C 0.1079(5) 0.7018(4) 0.22304(16) 0.0562(14) Uani 1 1 d . . . . .
H24A H 0.0750 0.7792 0.2169 0.084 Uiso 1 1 calc R U . . .
H24B H 0.1854 0.7069 0.2433 0.084 Uiso 1 1 calc R U . . .
H24C H 0.0519 0.6558 0.2384 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0100(4) 0.6442(5) 0.14625(17) 0.0606(15) Uani 1 1 d . . . . .
H25A H 0.0226 0.6106 0.1163 0.091 Uiso 1 1 calc R U . . .
H25B H -0.0205 0.7227 0.1413 0.091 Uiso 1 1 calc R U . . .
H25C H -0.0484 0.5977 0.1602 0.091 Uiso 1 1 calc R U . . .
C26 C 0.1655(6) 0.5257(5) 0.18704(18) 0.0730(19) Uani 1 1 d . . . . .
H26A H 0.1057 0.4844 0.2023 0.110 Uiso 1 1 calc R U . . .
H26B H 0.2431 0.5252 0.2074 0.110 Uiso 1 1 calc R U . . .
H26C H 0.1742 0.4880 0.1574 0.110 Uiso 1 1 calc R U . . .
C27 C 0.6138(4) 1.1075(4) -0.02279(15) 0.0464(13) Uani 1 1 d . . . . .
H27A H 0.6539 1.1741 -0.0353 0.056 Uiso 1 1 calc R U . . .
H27B H 0.5257 1.1194 -0.0293 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65877(15) 1.09558(15) 0.03714(5) 0.0786(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65368(16) 0.97945(16) -0.04960(6) 0.0850(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 1.937(4) . ?
Mo1 C2 1.944(5) . ?
Mo1 C6 2.197(4) . ?
Mo1 N1 2.197(3) . ?
Mo1 N5 2.261(3) . ?
Mo1 N12 2.278(3) . ?
Mo1 C7 2.310(4) . ?
Mo1 C5 2.325(4) . ?
Mo2 C4 1.936(5) . ?
Mo2 C3 1.945(4) . ?
Mo2 N1 2.184(3) . ?
Mo2 C9 2.209(4) . ?
Mo2 N6 2.277(3) . ?
Mo2 N13 2.289(3) . ?
Mo2 C8 2.325(4) . ?
Mo2 C10 2.340(4) . ?
N1 N2 1.224(4) . ?
N2 N3 1.142(4) . ?
N4 N5 1.328(4) . ?
N4 C11 1.333(5) . ?
N5 N6 1.353(4) . ?
N6 N7 1.331(4) . ?
N7 C11 1.336(5) . ?
N8 C14 1.124(5) . ?
N9 C15 1.144(5) . ?
N10 C16 1.138(5) . ?
N11 N12 1.320(4) . ?
N11 C17 1.323(5) . ?
N12 N13 1.346(4) . ?
N13 N14 1.329(4) . ?
N14 C17 1.347(5) . ?
N15 C20 1.138(5) . ?
N16 C21 1.129(5) . ?
N17 C22 1.136(5) . ?
C1 O1 1.160(5) . ?
C2 O2 1.151(5) . ?
C3 O3 1.154(4) . ?
C4 O4 1.160(5) . ?
C5 C6 1.370(7) . ?
C6 C7 1.430(7) . ?
C8 C9 1.416(7) . ?
C9 C10 1.394(7) . ?
C11 C12 1.452(5) . ?
C12 C13 1.350(6) . ?
C12 C14 1.464(6) . ?
C13 C16 1.427(6) . ?
C13 C15 1.449(6) . ?
C17 C18 1.463(5) . ?
C18 C19 1.351(6) . ?
C18 C20 1.446(6) . ?
C19 C22 1.434(6) . ?
C19 C21 1.465(6) . ?
N18 C25 1.479(5) . ?
N18 C26 1.486(6) . ?
N18 C23 1.489(6) . ?
N18 C24 1.494(5) . ?
C27 Cl1 1.742(4) . ?
C27 Cl2 1.767(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 78.68(18) . . ?
C1 Mo1 C6 103.54(19) . . ?
C2 Mo1 C6 103.2(2) . . ?
C1 Mo1 N1 93.45(15) . . ?
C2 Mo1 N1 88.74(16) . . ?
C6 Mo1 N1 160.76(14) . . ?
C1 Mo1 N5 99.55(14) . . ?
C2 Mo1 N5 166.00(16) . . ?
C6 Mo1 N5 90.69(16) . . ?
N1 Mo1 N5 77.46(11) . . ?
C1 Mo1 N12 171.45(15) . . ?
C2 Mo1 N12 100.11(15) . . ?
C6 Mo1 N12 84.99(16) . . ?
N1 Mo1 N12 78.04(11) . . ?
N5 Mo1 N12 79.54(11) . . ?
C1 Mo1 C7 104.63(17) . . ?
C2 Mo1 C7 67.60(19) . . ?
C6 Mo1 C7 36.90(17) . . ?
N1 Mo1 C7 146.07(16) . . ?
N5 Mo1 C7 125.84(16) . . ?
N12 Mo1 C7 82.48(14) . . ?
C1 Mo1 C5 71.50(19) . . ?
C2 Mo1 C5 109.90(18) . . ?
C6 Mo1 C5 35.12(17) . . ?
N1 Mo1 C5 152.37(15) . . ?
N5 Mo1 C5 82.28(14) . . ?
N12 Mo1 C5 116.59(15) . . ?
C7 Mo1 C5 61.54(18) . . ?
C4 Mo2 C3 76.72(17) . . ?
C4 Mo2 N1 91.43(16) . . ?
C3 Mo2 N1 93.35(14) . . ?
C4 Mo2 C9 103.9(2) . . ?
C3 Mo2 C9 102.74(17) . . ?
N1 Mo2 C9 159.86(15) . . ?
C4 Mo2 N6 166.78(16) . . ?
C3 Mo2 N6 98.08(14) . . ?
N1 Mo2 N6 76.62(11) . . ?
C9 Mo2 N6 89.04(16) . . ?
C4 Mo2 N13 101.02(15) . . ?
C3 Mo2 N13 170.05(13) . . ?
N1 Mo2 N13 76.95(11) . . ?
C9 Mo2 N13 87.21(15) . . ?
N6 Mo2 N13 81.99(11) . . ?
C4 Mo2 C8 106.91(17) . . ?
C3 Mo2 C8 68.72(17) . . ?
N1 Mo2 C8 149.76(14) . . ?
C9 Mo2 C8 36.28(17) . . ?
N6 Mo2 C8 81.90(13) . . ?
N13 Mo2 C8 120.98(14) . . ?
C4 Mo2 C10 70.7(2) . . ?
C3 Mo2 C10 106.36(16) . . ?
N1 Mo2 C10 148.88(15) . . ?
C9 Mo2 C10 35.53(18) . . ?
N6 Mo2 C10 122.52(16) . . ?
N13 Mo2 C10 81.65(14) . . ?
C8 Mo2 C10 61.35(17) . . ?
N2 N1 Mo2 117.9(3) . . ?
N2 N1 Mo1 119.7(2) . . ?
Mo2 N1 Mo1 122.00(14) . . ?
N3 N2 N1 179.6(5) . . ?
N5 N4 C11 104.2(3) . . ?
N4 N5 N6 109.2(3) . . ?
N4 N5 Mo1 128.5(2) . . ?
N6 N5 Mo1 122.2(2) . . ?
N7 N6 N5 109.2(3) . . ?
N7 N6 Mo2 126.7(2) . . ?
N5 N6 Mo2 124.0(2) . . ?
N6 N7 C11 104.0(3) . . ?
N12 N11 C17 104.3(3) . . ?
N11 N12 N13 109.5(3) . . ?
N11 N12 Mo1 126.7(2) . . ?
N13 N12 Mo1 123.2(2) . . ?
N14 N13 N12 109.6(3) . . ?
N14 N13 Mo2 128.2(2) . . ?
N12 N13 Mo2 122.1(2) . . ?
N13 N14 C17 103.1(3) . . ?
O1 C1 Mo1 176.0(4) . . ?
O2 C2 Mo1 175.8(4) . . ?
O3 C3 Mo2 174.3(4) . . ?
O4 C4 Mo2 174.7(4) . . ?
C6 C5 Mo1 67.3(3) . . ?
C5 C6 C7 115.8(4) . . ?
C5 C6 Mo1 77.6(3) . . ?
C7 C6 Mo1 75.9(3) . . ?
C6 C7 Mo1 67.2(2) . . ?
C9 C8 Mo2 67.4(2) . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 Mo2 77.4(3) . . ?
C8 C9 Mo2 76.3(2) . . ?
C9 C10 Mo2 67.1(2) . . ?
N4 C11 N7 113.3(3) . . ?
N4 C11 C12 121.4(3) . . ?
N7 C11 C12 125.3(3) . . ?
C13 C12 C11 125.5(4) . . ?
C13 C12 C14 119.7(4) . . ?
C11 C12 C14 114.8(3) . . ?
C12 C13 C16 124.1(4) . . ?
C12 C13 C15 119.7(4) . . ?
C16 C13 C15 116.2(4) . . ?
N8 C14 C12 178.4(5) . . ?
N9 C15 C13 179.1(5) . . ?
N10 C16 C13 174.7(5) . . ?
N11 C17 N14 113.5(3) . . ?
N11 C17 C18 121.0(4) . . ?
N14 C17 C18 125.3(4) . . ?
C19 C18 C20 119.3(4) . . ?
C19 C18 C17 124.2(4) . . ?
C20 C18 C17 116.4(4) . . ?
C18 C19 C22 123.2(4) . . ?
C18 C19 C21 120.0(4) . . ?
C22 C19 C21 116.7(4) . . ?
N15 C20 C18 177.4(5) . . ?
N16 C21 C19 176.7(5) . . ?
N17 C22 C19 177.4(5) . . ?
C25 N18 C26 108.1(4) . . ?
C25 N18 C23 109.4(4) . . ?
C26 N18 C23 109.8(4) . . ?
C25 N18 C24 109.7(3) . . ?
C26 N18 C24 109.1(4) . . ?
C23 N18 C24 110.7(4) . . ?
Cl1 C27 Cl2 108.3(3) . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_ic15708
_database_code_depnum_ccdc_archive 'CCDC 1936065'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C21 H26 Mo2 N12 O6'
_chemical_formula_weight         734.42

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      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                   18.9939(4)
_cell_length_b                   10.7176(2)
_cell_length_c                   28.9030(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2762(8)
_cell_angle_gamma                90
_cell_volume                     5879.11(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23263
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23259
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6704
_reflns_number_gt                4995
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0332P)²] 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         6704
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 0.21596(2) 0.40832(2) 0.37828(2) 0.02134(7) Uani 1 1 d . . . . .
Mo2 Mo 0.30112(2) 0.11724(2) 0.38062(2) 0.02285(7) Uani 1 1 d . . . . .
N1 N 0.32650(11) 0.3250(2) 0.36974(7) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.37510(12) 0.3696(2) 0.39284(8) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.42135(13) 0.4119(2) 0.41397(9) 0.0368(6) Uani 1 1 d . . . . .
N4 N 0.22099(10) 0.22852(18) 0.41399(7) 0.0219(5) Uani 1 1 d . . . . .
N5 N 0.19583(10) 0.20328(19) 0.45116(8) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.17176(12) 0.1797(2) 0.48540(8) 0.0322(6) Uani 1 1 d . . . . .
N7 N 0.14404(11) 0.27625(19) 0.28590(7) 0.0252(5) Uani 1 1 d . . . . .
N8 N 0.19301(11) 0.27262(19) 0.32049(7) 0.0243(5) Uani 1 1 d . . . . .
N9 N 0.22227(11) 0.15952(19) 0.32266(7) 0.0241(5) Uani 1 1 d . . . . .
N10 N 0.19293(11) 0.08684(19) 0.28994(8) 0.0267(5) Uani 1 1 d . . . . .
N11 N -0.05902(12) -0.0120(3) 0.13437(8) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.11898(15) 0.4326(2) 0.39510(9) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.23266(13) 0.5009(2) 0.43599(9) 0.0262(6) Uani 1 1 d . . . . .
C3 C 0.25934(14) -0.0365(3) 0.40290(9) 0.0268(6) Uani 1 1 d . . . . .
C4 C 0.35982(14) 0.0950(2) 0.43703(11) 0.0281(6) Uani 1 1 d . . . . .
C5 C 0.15635(15) 0.5448(3) 0.32740(10) 0.0348(7) Uani 1 1 d . . . . .
H5A H 0.1271 0.5068 0.3020 0.042 Uiso 1 1 calc R U . . .
H5B H 0.1353 0.6201 0.3410 0.042 Uiso 1 1 calc R U . . .
C6 C 0.22965(15) 0.5457(2) 0.32229(10) 0.0321(7) Uani 1 1 d . . . . .
H6 H 0.2510 0.5219 0.2925 0.038 Uiso 1 1 calc R U . . .
C7 C 0.27072(16) 0.5948(2) 0.35959(10) 0.0340(7) Uani 1 1 d . . . . .
H7A H 0.2532 0.6715 0.3743 0.041 Uiso 1 1 calc R U . . .
H7B H 0.3225 0.5926 0.3569 0.041 Uiso 1 1 calc R U . . .
C8 C 0.32582(16) -0.0501(3) 0.33305(10) 0.0401(8) Uani 1 1 d . . . . .
H8A H 0.3495 -0.1230 0.3479 0.048 Uiso 1 1 calc R U . . .
H8B H 0.2896 -0.0724 0.3089 0.048 Uiso 1 1 calc R U . . .
C9 C 0.36797(15) 0.0542(3) 0.32446(10) 0.0383(8) Uani 1 1 d . . . . .
H9 H 0.3667 0.0963 0.2936 0.046 Uiso 1 1 calc R U . . .
C10 C 0.41728(15) 0.0886(3) 0.36017(11) 0.0400(8) Uani 1 1 d . . . . .
H10A H 0.4455 0.1646 0.3551 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4439 0.0203 0.3759 0.048 Uiso 1 1 calc R U . . .
C11 C 0.14535(13) 0.1610(2) 0.26803(9) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.09610(13) 0.1171(2) 0.23127(9) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.08674(14) -0.0099(3) 0.22425(9) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.1152 -0.0679 0.2413 0.036 Uiso 1 1 calc R U . . .
C14 C 0.03588(14) -0.0522(3) 0.19229(9) 0.0322(7) Uani 1 1 d . . . . .
H14 H 0.0285 -0.1391 0.1877 0.039 Uiso 1 1 calc R U . . .
C15 C -0.00363(13) 0.0338(3) 0.16735(9) 0.0291(6) Uani 1 1 d . . . . .
C16 C 0.00604(14) 0.1615(3) 0.17233(9) 0.0303(7) Uani 1 1 d . . . . .
H16 H -0.0209 0.2189 0.1539 0.036 Uiso 1 1 calc R U . . .
C17 C 0.05597(13) 0.2025(3) 0.20481(9) 0.0277(6) Uani 1 1 d . . . . .
H17 H 0.0631 0.2895 0.2093 0.033 Uiso 1 1 calc R U . . .
O1 O 0.06155(10) 0.44530(18) 0.40705(7) 0.0369(5) Uani 1 1 d . . . . .
O2 O 0.23862(10) 0.55649(18) 0.47040(7) 0.0373(5) Uani 1 1 d . . . . .
O3 O 0.23573(10) -0.12687(17) 0.41810(7) 0.0348(5) Uani 1 1 d . . . . .
O4 O 0.39450(10) 0.07695(17) 0.47038(7) 0.0378(5) Uani 1 1 d . . . . .
O5 O -0.08821(11) 0.0647(2) 0.10829(7) 0.0458(6) Uani 1 1 d . . . . .
O6 O -0.07346(12) -0.1238(2) 0.13457(8) 0.0497(6) Uani 1 1 d . . . . .
N12 N 0.07192(11) 0.78021(19) 0.50307(8) 0.0264(5) Uani 1 1 d . . . . .
C18 C 0.00319(16) 0.7836(3) 0.52537(11) 0.0522(9) Uani 1 1 d . . . . .
H18A H 0.0053 0.8438 0.5509 0.078 Uiso 1 1 calc R U . . .
H18B H -0.0076 0.7006 0.5374 0.078 Uiso 1 1 calc R U . . .
H18C H -0.0337 0.8087 0.5026 0.078 Uiso 1 1 calc R U . . .
C19 C 0.12873(17) 0.7428(3) 0.53692(12) 0.0613(11) Uani 1 1 d . . . . .
H19A H 0.1326 0.8047 0.5619 0.092 Uiso 1 1 calc R U . . .
H19B H 0.1735 0.7380 0.5213 0.092 Uiso 1 1 calc R U . . .
H19C H 0.1176 0.6611 0.5499 0.092 Uiso 1 1 calc R U . . .
C20 C 0.08785(16) 0.9072(2) 0.48504(11) 0.0395(8) Uani 1 1 d . . . . .
H20A H 0.0910 0.9666 0.5108 0.059 Uiso 1 1 calc R U . . .
H20B H 0.0502 0.9332 0.4629 0.059 Uiso 1 1 calc R U . . .
H20C H 0.1328 0.9053 0.4695 0.059 Uiso 1 1 calc R U . . .
C21 C 0.06814(16) 0.6892(3) 0.46387(11) 0.0459(8) Uani 1 1 d . . . . .
H21A H 0.0592 0.6054 0.4759 0.069 Uiso 1 1 calc R U . . .
H21B H 0.1129 0.6895 0.4481 0.069 Uiso 1 1 calc R U . . .
H21C H 0.0299 0.7130 0.4419 0.069 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 C1 1.941(3) . ?
Mo1 C2 1.956(3) . ?
Mo1 N4 2.186(2) . ?
Mo1 C6 2.211(3) . ?
Mo1 N8 2.244(2) . ?
Mo1 N1 2.304(2) . ?
Mo1 C7 2.326(3) . ?
Mo1 C5 2.335(3) . ?
Mo2 C3 1.949(3) . ?
Mo2 C4 1.953(3) . ?
Mo2 N4 2.187(2) . ?
Mo2 C9 2.206(3) . ?
Mo2 N9 2.248(2) . ?
Mo2 N1 2.302(2) . ?
Mo2 C8 2.320(3) . ?
Mo2 C10 2.327(3) . ?
N1 N2 1.216(3) . ?
N2 N3 1.143(3) . ?
N4 N5 1.223(3) . ?
N5 N6 1.135(3) . ?
N7 N8 1.339(3) . ?
N7 C11 1.339(3) . ?
N8 N9 1.334(3) . ?
N9 N10 1.330(3) . ?
N10 C11 1.343(3) . ?
N11 O6 1.229(3) . ?
N11 O5 1.232(3) . ?
N11 C15 1.475(3) . ?
C1 O1 1.165(3) . ?
C2 O2 1.161(3) . ?
C3 O3 1.161(3) . ?
C4 O4 1.162(3) . ?
C5 C6 1.406(4) . ?
C6 C7 1.407(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.415(4) . ?
C11 C12 1.465(3) . ?
C12 C13 1.386(4) . ?
C12 C17 1.399(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.380(3) . ?
N12 C18 1.479(3) . ?
N12 C19 1.483(3) . ?
N12 C20 1.493(3) . ?
N12 C21 1.495(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
C1 Mo1 C2 80.89(10) . . ?
C1 Mo1 N4 91.38(9) . . ?
C2 Mo1 N4 92.42(9) . . ?
C1 Mo1 C6 103.56(11) . . ?
C2 Mo1 C6 105.44(11) . . ?
N4 Mo1 C6 158.18(9) . . ?
C1 Mo1 N8 96.62(9) . . ?
C2 Mo1 N8 169.61(9) . . ?
N4 Mo1 N8 77.51(7) . . ?
C6 Mo1 N8 84.95(9) . . ?
C1 Mo1 N1 163.06(9) . . ?
C2 Mo1 N1 99.82(9) . . ?
N4 Mo1 N1 71.69(8) . . ?
C6 Mo1 N1 92.62(9) . . ?
N8 Mo1 N1 79.62(7) . . ?
C1 Mo1 C7 112.36(10) . . ?
C2 Mo1 C7 72.73(11) . . ?
N4 Mo1 C7 148.78(9) . . ?
C6 Mo1 C7 36.02(10) . . ?
N8 Mo1 C7 117.34(9) . . ?
N1 Mo1 C7 83.71(9) . . ?
C1 Mo1 C5 68.44(11) . . ?
C2 Mo1 C5 106.11(11) . . ?
N4 Mo1 C5 149.37(9) . . ?
C6 Mo1 C5 35.90(10) . . ?
N8 Mo1 C5 82.08(9) . . ?
N1 Mo1 C5 126.63(9) . . ?
C7 Mo1 C5 61.70(10) . . ?
C3 Mo2 C4 81.23(10) . . ?
C3 Mo2 N4 90.90(9) . . ?
C4 Mo2 N4 94.74(10) . . ?
C3 Mo2 C9 103.76(11) . . ?
C4 Mo2 C9 104.52(11) . . ?
N4 Mo2 C9 157.24(10) . . ?
C3 Mo2 N9 98.54(9) . . ?
C4 Mo2 N9 171.10(10) . . ?
N4 Mo2 N9 76.35(7) . . ?
C9 Mo2 N9 84.22(9) . . ?
C3 Mo2 N1 162.32(9) . . ?
C4 Mo2 N1 96.69(9) . . ?
N4 Mo2 N1 71.71(8) . . ?
C9 Mo2 N1 93.78(10) . . ?
N9 Mo2 N1 80.81(7) . . ?
C3 Mo2 C8 68.70(11) . . ?
C4 Mo2 C8 106.16(11) . . ?
N4 Mo2 C8 147.53(9) . . ?
C9 Mo2 C8 36.01(10) . . ?
N9 Mo2 C8 81.87(9) . . ?
N1 Mo2 C8 128.21(10) . . ?
C3 Mo2 C10 112.02(11) . . ?
C4 Mo2 C10 71.35(12) . . ?
N4 Mo2 C10 150.14(9) . . ?
C9 Mo2 C10 36.25(10) . . ?
N9 Mo2 C10 116.59(10) . . ?
N1 Mo2 C10 83.52(9) . . ?
C8 Mo2 C10 62.04(11) . . ?
N2 N1 Mo2 117.66(17) . . ?
N2 N1 Mo1 117.63(17) . . ?
Mo2 N1 Mo1 99.42(8) . . ?
N3 N2 N1 179.0(3) . . ?
N5 N4 Mo1 126.74(17) . . ?
N5 N4 Mo2 124.71(16) . . ?
Mo1 N4 Mo2 106.89(9) . . ?
N6 N5 N4 179.2(3) . . ?
N8 N7 C11 103.8(2) . . ?
N9 N8 N7 109.72(19) . . ?
N9 N8 Mo1 119.05(15) . . ?
N7 N8 Mo1 130.20(15) . . ?
N10 N9 N8 109.67(19) . . ?
N10 N9 Mo2 131.26(16) . . ?
N8 N9 Mo2 118.83(15) . . ?
N9 N10 C11 104.1(2) . . ?
O6 N11 O5 123.9(2) . . ?
O6 N11 C15 118.4(3) . . ?
O5 N11 C15 117.7(3) . . ?
O1 C1 Mo1 177.1(2) . . ?
O2 C2 Mo1 176.3(2) . . ?
O3 C3 Mo2 177.0(2) . . ?
O4 C4 Mo2 177.4(2) . . ?
C6 C5 Mo1 67.24(15) . . ?
C5 C6 C7 116.3(3) . . ?
C5 C6 Mo1 76.85(16) . . ?
C7 C6 Mo1 76.45(15) . . ?
C6 C7 Mo1 67.52(14) . . ?
C9 C8 Mo2 67.59(16) . . ?
C8 C9 C10 116.4(3) . . ?
C8 C9 Mo2 76.40(17) . . ?
C10 C9 Mo2 76.54(17) . . ?
C9 C10 Mo2 67.22(15) . . ?
N7 C11 N10 112.7(2) . . ?
N7 C11 C12 123.7(2) . . ?
N10 C11 C12 123.4(2) . . ?
C13 C12 C17 119.9(2) . . ?
C13 C12 C11 119.7(2) . . ?
C17 C12 C11 120.3(2) . . ?
C14 C13 C12 120.0(3) . . ?
C15 C14 C13 118.8(3) . . ?
C14 C15 C16 122.7(2) . . ?
C14 C15 N11 118.4(3) . . ?
C16 C15 N11 118.9(2) . . ?
C17 C16 C15 118.0(2) . . ?
C16 C17 C12 120.5(3) . . ?
C18 N12 C19 110.5(3) . . ?
C18 N12 C20 108.9(2) . . ?
C19 N12 C20 108.9(2) . . ?
C18 N12 C21 109.3(2) . . ?
C19 N12 C21 109.6(2) . . ?
C20 N12 C21 109.6(2) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_ic15883
_database_code_depnum_ccdc_archive 'CCDC 1936067'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C32 H38 Mo2 N14 O9'
_chemical_formula_weight         954.64

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                   12.3540(6)
_cell_length_b                   12.9495(7)
_cell_length_c                   14.5236(7)
_cell_angle_alpha                66.3975(12)
_cell_angle_beta                 70.1697(10)
_cell_angle_gamma                77.6550(11)
_cell_volume                     1994.63(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4370
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.15

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26034
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9151
_reflns_number_gt                7231
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0632P)²+2.0504P] 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         9151
_refine_ls_number_parameters     509
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.004
_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 0.64168(3) 0.95661(3) 0.25387(3) 0.02588(11) Uani 1 1 d . . . . .
Mo2 Mo 0.71579(4) 0.67878(3) 0.46001(3) 0.03418(13) Uani 1 1 d . . . . .
N1 N 0.7597(3) 0.8564(3) 0.3540(3) 0.0336(9) Uani 1 1 d . . . . .
N2 N 0.8557(4) 0.8845(4) 0.3274(4) 0.0477(11) Uani 1 1 d . . . . .
N3 N 0.9461(4) 0.9132(5) 0.3021(6) 0.0801(19) Uani 1 1 d . . . . .
N4 N 0.6487(3) 0.7681(3) 0.1636(3) 0.0281(8) Uani 1 1 d . . . . .
N5 N 0.6627(3) 0.7892(3) 0.2419(3) 0.0279(8) Uani 1 1 d . . . . .
N6 N 0.6852(3) 0.6915(3) 0.3149(3) 0.0299(8) Uani 1 1 d . . . . .
N7 N 0.6850(3) 0.6062(3) 0.2865(3) 0.0325(8) Uani 1 1 d . . . . .
N8 N 0.6353(4) 0.3956(4) -0.0316(3) 0.0407(10) Uani 1 1 d . . . . .
N9 N 0.4397(3) 0.7257(3) 0.5460(3) 0.0309(8) Uani 1 1 d . . . . .
N10 N 0.5365(3) 0.7673(3) 0.4749(3) 0.0295(8) Uani 1 1 d . . . . .
N11 N 0.5102(3) 0.8640(3) 0.4029(3) 0.0264(7) Uani 1 1 d . . . . .
N12 N 0.3962(3) 0.8879(3) 0.4262(3) 0.0292(8) Uani 1 1 d . . . . .
N13 N -0.1269(13) 0.7908(13) 0.7158(11) 0.047(2) Uani 0.534(15) 1 d . U P A 1
N13' N -0.1170(15) 0.7432(16) 0.7357(14) 0.047(2) Uani 0.466(15) 1 d . U P A 2
O1 O 0.5073(3) 1.0477(3) 0.0871(3) 0.0508(10) Uani 1 1 d . . . . .
O2 O 0.8375(4) 1.0404(4) 0.0468(3) 0.0707(13) Uani 1 1 d . . . . .
O3 O 0.9494(4) 0.5428(5) 0.3951(4) 0.0943(19) Uani 1 1 d . . . . .
O4 O 0.6370(5) 0.4361(4) 0.5674(4) 0.0884(17) Uani 1 1 d . . . . .
O5 O 0.6444(4) 0.4413(3) -0.1243(3) 0.0571(11) Uani 1 1 d . . . . .
O6 O 0.6249(4) 0.2940(3) 0.0160(3) 0.0530(10) Uani 1 1 d . . . . .
O7 O -0.161(3) 0.700(2) 0.776(3) 0.081(7) Uani 0.534(15) 1 d . . P A 1
O8 O -0.1895(16) 0.8811(14) 0.6953(18) 0.068(4) Uani 0.534(15) 1 d . . P A 1
O7' O -0.148(4) 0.652(2) 0.784(4) 0.081(7) Uani 0.466(15) 1 d . . P A 2
O8' O -0.1834(19) 0.8313(15) 0.727(2) 0.068(4) Uani 0.466(15) 1 d . . P A 2
C1 C 0.5538(4) 1.0122(4) 0.1517(4) 0.0356(10) Uani 1 1 d . . . . .
C2 C 0.7658(4) 1.0095(4) 0.1243(4) 0.0420(12) Uani 1 1 d . . . . .
C3 C 0.8638(5) 0.5948(5) 0.4200(5) 0.0570(16) Uani 1 1 d . . . . .
C4 C 0.6648(6) 0.5269(5) 0.5277(5) 0.0564(15) Uani 1 1 d . . . . .
C5 C 0.7126(5) 1.1108(4) 0.2492(5) 0.0458(13) Uani 1 1 d . . . . .
H5A H 0.7767 1.0948 0.2808 0.055 Uiso 1 1 calc R U . . .
H5B H 0.7198 1.1786 0.1843 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6014(5) 1.0921(4) 0.3182(4) 0.0420(12) Uani 1 1 d . . . . .
H6 H 0.5848 1.0755 0.3949 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5126(4) 1.1107(4) 0.2715(4) 0.0400(11) Uani 1 1 d . . . . .
H7A H 0.5142 1.1784 0.2073 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4340 1.0946 0.3192 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8424(5) 0.6927(6) 0.5402(5) 0.0572(16) Uani 1 1 d . . . . .
H8A H 0.8797 0.6210 0.5803 0.069 Uiso 1 1 calc R U . . .
H8B H 0.8939 0.7547 0.5005 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7270(5) 0.7224(5) 0.5883(4) 0.0483(14) Uani 1 1 d . . . . .
H9 H 0.7001 0.7992 0.5928 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6552(6) 0.6334(5) 0.6390(4) 0.0565(16) Uani 1 1 d . . . . .
H10A H 0.5726 0.6528 0.6705 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6874 0.5600 0.6816 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6612(4) 0.6546(4) 0.1955(3) 0.0280(9) Uani 1 1 d . . . . .
C12 C 0.6500(4) 0.5913(4) 0.1356(3) 0.0297(9) Uani 1 1 d . . . . .
C13 C 0.6311(4) 0.4770(4) 0.1875(4) 0.0349(10) Uani 1 1 d . . . . .
H13 H 0.6229 0.4428 0.2606 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6242(4) 0.4134(4) 0.1330(4) 0.0370(11) Uani 1 1 d . . . . .
H14 H 0.6112 0.3357 0.1678 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6366(4) 0.4651(4) 0.0272(3) 0.0336(10) Uani 1 1 d . . . . .
C16 C 0.6516(4) 0.5787(4) -0.0256(4) 0.0355(10) Uani 1 1 d . . . . .
H16 H 0.6576 0.6128 -0.0983 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6577(4) 0.6417(4) 0.0295(4) 0.0361(11) Uani 1 1 d . . . . .
H17 H 0.6673 0.7202 -0.0054 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3554(4) 0.8016(4) 0.5143(3) 0.0284(9) Uani 1 1 d . . . . .
C19 C 0.2314(4) 0.7920(4) 0.5684(3) 0.0336(10) Uani 1 1 d . . . . .
C20 C 0.1561(4) 0.8903(5) 0.5574(4) 0.0426(12) Uani 1 1 d . . . . .
H20 H 0.1842 0.9621 0.5144 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0392(4) 0.8817(6) 0.6101(4) 0.0528(15) Uani 1 1 d . . . . .
H21 H -0.0132 0.9478 0.6051 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0012(5) 0.7786(7) 0.6681(4) 0.0570(17) Uani 1 1 d . . . . .
C23 C 0.0734(5) 0.6780(6) 0.6785(4) 0.0555(16) Uani 1 1 d . . . . .
H23 H 0.0440 0.6063 0.7190 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1896(4) 0.6881(5) 0.6269(4) 0.0431(12) Uani 1 1 d . . . . .
H24 H 0.2416 0.6217 0.6321 0.052 Uiso 1 1 calc R U . . .
N14 N 0.2570(3) 0.8282(4) 0.2245(3) 0.0421(10) Uani 1 1 d . . . . .
C25 C 0.3815(5) 0.7864(5) 0.2009(5) 0.0582(16) Uani 1 1 d . . . . .
H25A H 0.3894 0.7036 0.2321 0.087 Uiso 1 1 calc R U . . .
H25B H 0.4214 0.8180 0.2301 0.087 Uiso 1 1 calc R U . . .
H25C H 0.4156 0.8100 0.1248 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2431(8) 0.9547(8) 0.1571(9) 0.074(3) Uani 0.732(6) 1 d . . P B 1
H26A H 0.2718 0.9641 0.0828 0.111 Uiso 0.732(6) 1 calc R U P B 1
H26B H 0.1612 0.9829 0.1738 0.111 Uiso 0.732(6) 1 calc R U P B 1
H26C H 0.2874 0.9975 0.1720 0.111 Uiso 0.732(6) 1 calc R U P B 1
C27 C 0.2127(7) 0.8231(9) 0.3319(7) 0.065(3) Uani 0.732(6) 1 d . . P B 1
H27A H 0.2604 0.8644 0.3450 0.098 Uiso 0.732(6) 1 calc R U P B 1
H27B H 0.1328 0.8577 0.3444 0.098 Uiso 0.732(6) 1 calc R U P B 1
H27C H 0.2147 0.7440 0.3793 0.098 Uiso 0.732(6) 1 calc R U P B 1
C28 C 0.1906(8) 0.7684(9) 0.1976(9) 0.072(3) Uani 0.732(6) 1 d . . P B 1
H28A H 0.2247 0.7749 0.1241 0.107 Uiso 0.732(6) 1 calc R U P B 1
H28B H 0.1923 0.6884 0.2427 0.107 Uiso 0.732(6) 1 calc R U P B 1
H28C H 0.1104 0.8020 0.2078 0.107 Uiso 0.732(6) 1 calc R U P B 1
C26' C 0.241(2) 0.932(2) 0.249(2) 0.074(3) Uani 0.268(6) 1 d . . P B 2
H26D H 0.2661 0.9142 0.3111 0.111 Uiso 0.268(6) 1 calc R U P B 2
H26E H 0.2870 0.9894 0.1893 0.111 Uiso 0.268(6) 1 calc R U P B 2
H26F H 0.1591 0.9602 0.2624 0.111 Uiso 0.268(6) 1 calc R U P B 2
C27' C 0.191(2) 0.740(3) 0.3312(18) 0.065(3) Uani 0.268(6) 1 d . . P B 2
H27D H 0.2283 0.7265 0.3852 0.098 Uiso 0.268(6) 1 calc R U P B 2
H27E H 0.1105 0.7702 0.3528 0.098 Uiso 0.268(6) 1 calc R U P B 2
H27F H 0.1931 0.6688 0.3217 0.098 Uiso 0.268(6) 1 calc R U P B 2
C28' C 0.219(2) 0.861(3) 0.134(2) 0.072(3) Uani 0.268(6) 1 d . . P B 2
H28D H 0.2271 0.7959 0.1140 0.107 Uiso 0.268(6) 1 calc R U P B 2
H28E H 0.1372 0.8911 0.1499 0.107 Uiso 0.268(6) 1 calc R U P B 2
H28F H 0.2651 0.9203 0.0768 0.107 Uiso 0.268(6) 1 calc R U P B 2
O9 O 1.0319(9) 0.2435(9) 0.9255(8) 0.189(3) Uiso 1 1 d D . . . .
C29 C 0.9280(14) 0.3285(14) 0.9289(13) 0.198(7) Uiso 1 1 d D . . . .
H29A H 0.9139 0.3706 0.8595 0.237 Uiso 1 1 calc R U . . .
H29B H 0.8570 0.2957 0.9817 0.237 Uiso 1 1 calc R U . . .
C30 C 0.9763(19) 0.3899(17) 0.9594(16) 0.282(11) Uiso 1 1 d D . . . .
H30A H 0.9233 0.4559 0.9700 0.338 Uiso 1 1 calc R U . . .
H30B H 1.0501 0.4167 0.9073 0.338 Uiso 1 1 calc R U . . .
C31 C 0.9956(14) 0.3077(13) 1.0595(13) 0.191(6) Uiso 1 1 d D . . . .
H31A H 0.9215 0.2908 1.1151 0.229 Uiso 1 1 calc R U . . .
H31B H 1.0457 0.3365 1.0830 0.229 Uiso 1 1 calc R U . . .
C32 C 1.0542(14) 0.2051(13) 1.0328(11) 0.189(3) Uiso 1 1 d D . . . .
H32A H 1.0170 0.1355 1.0832 0.227 Uiso 1 1 calc R U . . .
H32B H 1.1376 0.1941 1.0272 0.227 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 C1 1.950(5) . ?
Mo1 C2 1.955(5) . ?
Mo1 C6 2.196(5) . ?
Mo1 N5 2.197(3) . ?
Mo1 N1 2.246(4) . ?
Mo1 N11 2.265(3) . ?
Mo1 C5 2.314(5) . ?
Mo1 C7 2.315(5) . ?
Mo2 C4 1.948(6) . ?
Mo2 C3 1.949(6) . ?
Mo2 N6 2.201(4) . ?
Mo2 C9 2.205(5) . ?
Mo2 N10 2.249(4) . ?
Mo2 N1 2.255(4) . ?
Mo2 C10 2.303(5) . ?
Mo2 C8 2.315(6) . ?
N1 N2 1.205(5) . ?
N2 N3 1.144(6) . ?
N4 N5 1.342(5) . ?
N4 C11 1.343(5) . ?
N5 N6 1.334(5) . ?
N6 N7 1.327(5) . ?
N7 C11 1.321(6) . ?
N8 O5 1.209(5) . ?
N8 O6 1.229(5) . ?
N8 C15 1.473(6) . ?
N9 N10 1.334(5) . ?
N9 C18 1.337(5) . ?
N10 N11 1.332(5) . ?
N11 N12 1.329(5) . ?
N12 C18 1.341(5) . ?
N13 O7 1.21(3) . ?
N13 O8 1.243(17) . ?
N13 C22 1.499(16) . ?
N13' O7' 1.18(4) . ?
N13' O8' 1.24(2) . ?
N13' C22 1.504(19) . ?
O1 C1 1.152(6) . ?
O2 C2 1.151(6) . ?
O3 C3 1.155(6) . ?
O4 C4 1.152(7) . ?
C5 C6 1.402(7) . ?
C6 C7 1.408(7) . ?
C8 C9 1.404(8) . ?
C9 C10 1.404(8) . ?
C11 C12 1.467(6) . ?
C12 C17 1.389(6) . ?
C12 C13 1.396(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.380(6) . ?
C16 C17 1.379(6) . ?
C18 C19 1.471(6) . ?
C19 C24 1.372(7) . ?
C19 C20 1.393(7) . ?
C20 C21 1.390(7) . ?
C21 C22 1.346(9) . ?
C22 C23 1.397(9) . ?
C23 C24 1.383(7) . ?
N14 C28' 1.42(3) . ?
N14 C27 1.446(9) . ?
N14 C28 1.469(9) . ?
N14 C26' 1.48(3) . ?
N14 C25 1.487(6) . ?
N14 C26 1.543(10) . ?
N14 C27' 1.58(3) . ?
O9 C29 1.502(13) . ?
O9 C32 1.537(13) . ?
C29 C30 1.361(15) . ?
C30 C31 1.480(15) . ?
C31 C32 1.500(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 79.9(2) . . ?
C1 Mo1 C6 102.61(19) . . ?
C2 Mo1 C6 104.6(2) . . ?
C1 Mo1 N5 88.23(16) . . ?
C2 Mo1 N5 91.37(17) . . ?
C6 Mo1 N5 161.98(17) . . ?
C1 Mo1 N1 164.94(17) . . ?
C2 Mo1 N1 95.24(19) . . ?
C6 Mo1 N1 92.39(17) . . ?
N5 Mo1 N1 77.59(13) . . ?
C1 Mo1 N11 102.10(17) . . ?
C2 Mo1 N11 169.72(17) . . ?
C6 Mo1 N11 84.96(17) . . ?
N5 Mo1 N11 78.66(13) . . ?
N1 Mo1 N11 80.28(13) . . ?
C1 Mo1 C5 107.60(19) . . ?
C2 Mo1 C5 70.6(2) . . ?
C6 Mo1 C5 36.09(19) . . ?
N5 Mo1 C5 152.77(17) . . ?
N1 Mo1 C5 83.79(17) . . ?
N11 Mo1 C5 117.72(17) . . ?
C1 Mo1 C7 68.23(19) . . ?
C2 Mo1 C7 108.3(2) . . ?
C6 Mo1 C7 36.25(18) . . ?
N5 Mo1 C7 145.21(16) . . ?
N1 Mo1 C7 126.71(16) . . ?
N11 Mo1 C7 81.64(15) . . ?
C5 Mo1 C7 61.88(18) . . ?
C4 Mo2 C3 81.6(3) . . ?
C4 Mo2 N6 89.7(2) . . ?
C3 Mo2 N6 87.93(18) . . ?
C4 Mo2 C9 104.8(2) . . ?
C3 Mo2 C9 104.4(2) . . ?
N6 Mo2 C9 162.07(18) . . ?
C4 Mo2 N10 94.9(2) . . ?
C3 Mo2 N10 165.84(18) . . ?
N6 Mo2 N10 78.31(13) . . ?
C9 Mo2 N10 89.74(16) . . ?
C4 Mo2 N1 167.6(2) . . ?
C3 Mo2 N1 100.1(2) . . ?
N6 Mo2 N1 78.13(14) . . ?
C9 Mo2 N1 86.81(19) . . ?
N10 Mo2 N1 80.52(13) . . ?
C4 Mo2 C10 70.6(2) . . ?
C3 Mo2 C10 110.0(2) . . ?
N6 Mo2 C10 150.23(19) . . ?
C9 Mo2 C10 36.2(2) . . ?
N10 Mo2 C10 81.39(18) . . ?
N1 Mo2 C10 119.64(19) . . ?
C4 Mo2 C8 108.8(2) . . ?
C3 Mo2 C8 69.8(2) . . ?
N6 Mo2 C8 147.90(19) . . ?
C9 Mo2 C8 36.08(19) . . ?
N10 Mo2 C8 124.10(17) . . ?
N1 Mo2 C8 83.2(2) . . ?
C10 Mo2 C8 61.8(2) . . ?
N2 N1 Mo1 118.4(3) . . ?
N2 N1 Mo2 121.8(3) . . ?
Mo1 N1 Mo2 116.02(16) . . ?
N3 N2 N1 178.8(5) . . ?
N5 N4 C11 103.7(3) . . ?
N6 N5 N4 109.2(3) . . ?
N6 N5 Mo1 124.9(3) . . ?
N4 N5 Mo1 125.9(3) . . ?
N7 N6 N5 109.6(3) . . ?
N7 N6 Mo2 126.5(3) . . ?
N5 N6 Mo2 123.9(3) . . ?
C11 N7 N6 104.8(4) . . ?
O5 N8 O6 123.3(4) . . ?
O5 N8 C15 118.5(4) . . ?
O6 N8 C15 118.3(4) . . ?
N10 N9 C18 104.2(3) . . ?
N11 N10 N9 109.6(3) . . ?
N11 N10 Mo2 123.3(3) . . ?
N9 N10 Mo2 126.4(3) . . ?
N12 N11 N10 109.6(3) . . ?
N12 N11 Mo1 126.4(3) . . ?
N10 N11 Mo1 123.5(3) . . ?
N11 N12 C18 104.3(3) . . ?
O7 N13 O8 125(2) . . ?
O7 N13 C22 110(2) . . ?
O8 N13 C22 124.8(12) . . ?
O7' N13' O8' 124(3) . . ?
O7' N13' C22 130(2) . . ?
O8' N13' C22 106.6(16) . . ?
O1 C1 Mo1 176.1(4) . . ?
O2 C2 Mo1 178.5(5) . . ?
O3 C3 Mo2 177.4(6) . . ?
O4 C4 Mo2 178.6(6) . . ?
C6 C5 Mo1 67.4(3) . . ?
C5 C6 C7 115.8(5) . . ?
C5 C6 Mo1 76.6(3) . . ?
C7 C6 Mo1 76.5(3) . . ?
C6 C7 Mo1 67.3(3) . . ?
C9 C8 Mo2 67.7(3) . . ?
C10 C9 C8 115.2(6) . . ?
C10 C9 Mo2 75.7(3) . . ?
C8 C9 Mo2 76.3(3) . . ?
C9 C10 Mo2 68.1(3) . . ?
N7 C11 N4 112.8(4) . . ?
N7 C11 C12 123.7(4) . . ?
N4 C11 C12 123.5(4) . . ?
C17 C12 C13 119.6(4) . . ?
C17 C12 C11 122.0(4) . . ?
C13 C12 C11 118.4(4) . . ?
C14 C13 C12 120.2(4) . . ?
C15 C14 C13 118.7(4) . . ?
C14 C15 C16 122.4(4) . . ?
C14 C15 N8 118.4(4) . . ?
C16 C15 N8 119.1(4) . . ?
C17 C16 C15 118.5(4) . . ?
C16 C17 C12 120.5(4) . . ?
N9 C18 N12 112.4(4) . . ?
N9 C18 C19 124.3(4) . . ?
N12 C18 C19 123.3(4) . . ?
C24 C19 C20 120.2(5) . . ?
C24 C19 C18 120.9(4) . . ?
C20 C19 C18 119.0(4) . . ?
C21 C20 C19 119.1(5) . . ?
C22 C21 C20 119.2(6) . . ?
C21 C22 C23 123.4(5) . . ?
C21 C22 N13 109.5(8) . . ?
C23 C22 N13 127.1(8) . . ?
C21 C22 N13' 131.3(9) . . ?
C23 C22 N13' 105.3(9) . . ?
C24 C23 C22 116.7(6) . . ?
C19 C24 C23 121.4(5) . . ?
C27 N14 C28 113.4(7) . . ?
C28' N14 C26' 105.5(16) . . ?
C28' N14 C25 110.0(11) . . ?
C27 N14 C25 110.5(5) . . ?
C28 N14 C25 111.1(5) . . ?
C26' N14 C25 109.7(11) . . ?
C27 N14 C26 105.3(6) . . ?
C28 N14 C26 107.0(6) . . ?
C25 N14 C26 109.3(5) . . ?
C28' N14 C27' 119.9(15) . . ?
C26' N14 C27' 103.4(15) . . ?
C25 N14 C27' 108.0(9) . . ?
C29 O9 C32 105.6(11) . . ?
C30 C29 O9 92.3(14) . . ?
C29 C30 C31 102.9(17) . . ?
C30 C31 C32 103.2(15) . . ?
C31 C32 O9 97.6(12) . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ic15936
_database_code_depnum_ccdc_archive 'CCDC 1936064'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C20 H22 Mo2 N14 O4'
_chemical_formula_weight         714.39

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

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

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

_cell_length_a                   11.1748(7)
_cell_length_b                   11.8254(8)
_cell_length_c                   21.7960(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.6262(14)
_cell_angle_gamma                90
_cell_volume                     2810.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3933
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.75

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17744
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6456
_reflns_number_gt                5232
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0412P)²+3.5980P] 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         6456
_refine_ls_number_parameters     374
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.061
_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 0.71313(3) 0.90000(3) 0.16369(2) 0.02682(10) Uani 1 1 d . . . . .
Mo2 Mo 0.94653(3) 0.72688(3) 0.12685(2) 0.02331(10) Uani 1 1 d . . . . .
N1 N 0.8774(3) 0.8009(3) 0.20427(15) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.9324(3) 0.7968(3) 0.25875(17) 0.0367(9) Uani 1 1 d . . . . .
N3 N 0.9840(4) 0.7907(5) 0.30935(19) 0.0642(14) Uani 1 1 d . . . . .
N4 N 0.8314(3) 0.8820(3) 0.09156(15) 0.0293(8) Uani 1 1 d . . . . .
N5 N 0.8358(3) 0.9392(3) 0.04698(17) 0.0361(8) Uani 1 1 d . . . . .
N6 N 0.8388(4) 0.9934(4) 0.0037(2) 0.0600(13) Uani 1 1 d . . . . .
N7 N 0.5615(3) 0.6649(3) 0.11772(15) 0.0268(7) Uani 1 1 d . . . . .
N8 N 0.6647(3) 0.7229(3) 0.12648(15) 0.0259(7) Uani 1 1 d . . . . .
N9 N 0.7536(3) 0.6581(3) 0.11188(14) 0.0254(7) Uani 1 1 d . . . . .
N10 N 0.7084(3) 0.5579(3) 0.09299(15) 0.0258(7) Uani 1 1 d . . . . .
N11 N 0.2903(4) 0.5074(4) 0.1051(3) 0.0647(14) Uani 1 1 d . . . . .
N12 N 0.3562(4) 0.2215(3) 0.03250(18) 0.0433(10) Uani 1 1 d . . . . .
N13 N 0.7314(4) 0.3051(4) 0.0374(2) 0.0623(13) Uani 1 1 d . . . . .
C1 C 0.6578(5) 0.8891(4) 0.2424(2) 0.0426(11) Uani 1 1 d . . . . .
C2 C 0.7747(4) 1.0389(4) 0.2068(2) 0.0386(10) Uani 1 1 d . . . . .
C3 C 1.1071(4) 0.7948(4) 0.1544(2) 0.0368(10) Uani 1 1 d . . . . .
C4 C 1.0345(4) 0.6086(4) 0.1791(2) 0.0359(10) Uani 1 1 d . . . . .
C5 C 0.6240(5) 1.0500(4) 0.1030(2) 0.0516(13) Uani 1 1 d . . . . .
H5A H 0.5954 1.1140 0.1253 0.062 Uiso 1 1 calc R U . . .
H5B H 0.6622 1.0734 0.0681 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5497(4) 0.9540(4) 0.0932(2) 0.0471(12) Uani 1 1 d . . . . .
H6 H 0.5253 0.9170 0.0511 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5017(4) 0.9188(4) 0.1452(3) 0.0508(13) Uani 1 1 d . . . . .
H7A H 0.4530 0.8481 0.1401 0.061 Uiso 1 1 calc R U . . .
H7B H 0.4693 0.9785 0.1689 0.061 Uiso 1 1 calc R U . . .
C8 C 1.0345(5) 0.7539(5) 0.0413(2) 0.0470(12) Uani 1 1 d . . . . .
H8A H 1.0154 0.8256 0.0178 0.056 Uiso 1 1 calc R U . . .
H8B H 1.1204 0.7284 0.0457 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9438(4) 0.6703(4) 0.0307(2) 0.0414(11) Uani 1 1 d . . . . .
H9 H 0.8685 0.6773 -0.0037 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9704(4) 0.5715(4) 0.0657(2) 0.0437(12) Uani 1 1 d . . . . .
H10A H 1.0544 0.5407 0.0707 0.052 Uiso 1 1 calc R U . . .
H10B H 0.9056 0.5130 0.0600 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5916(4) 0.5642(3) 0.09775(17) 0.0259(8) Uani 1 1 d . . . . .
C12 C 0.5037(3) 0.4733(3) 0.08187(18) 0.0280(9) Uani 1 1 d . . . . .
C13 C 0.5261(4) 0.3714(3) 0.05833(18) 0.0287(9) Uani 1 1 d . . . . .
C14 C 0.3836(4) 0.4930(4) 0.0942(2) 0.0356(10) Uani 1 1 d . . . . .
C15 C 0.4311(4) 0.2877(4) 0.04496(18) 0.0311(9) Uani 1 1 d . . . . .
C16 C 0.6429(4) 0.3385(4) 0.0471(2) 0.0365(10) Uani 1 1 d . . . . .
O1 O 0.6323(4) 0.8866(3) 0.29059(19) 0.0690(12) Uani 1 1 d . . . . .
O2 O 0.8067(3) 1.1198(3) 0.23480(18) 0.0567(10) Uani 1 1 d . . . . .
O3 O 1.2050(3) 0.8295(3) 0.17292(18) 0.0601(10) Uani 1 1 d . . . . .
O4 O 1.0935(3) 0.5440(3) 0.21258(19) 0.0608(11) Uani 1 1 d . . . . .
N14 N 0.3926(3) 0.6747(3) 0.33214(17) 0.0386(9) Uani 1 1 d D . . . .
C17 C 0.397(3) 0.611(2) 0.2738(9) 0.081(5) Uani 0.453(9) 1 d D U P A 1
H17A H 0.3305 0.6370 0.2395 0.122 Uiso 0.453(9) 1 calc R U P A 1
H17B H 0.4759 0.6238 0.2626 0.122 Uiso 0.453(9) 1 calc R U P A 1
H17C H 0.3865 0.5300 0.2809 0.122 Uiso 0.453(9) 1 calc R U P A 1
C18 C 0.379(2) 0.7990(14) 0.3310(17) 0.118(6) Uani 0.453(9) 1 d D U P A 1
H18A H 0.3063 0.8204 0.2993 0.177 Uiso 0.453(9) 1 calc R U P A 1
H18B H 0.3709 0.8256 0.3725 0.177 Uiso 0.453(9) 1 calc R U P A 1
H18C H 0.4521 0.8335 0.3206 0.177 Uiso 0.453(9) 1 calc R U P A 1
C19 C 0.2704(16) 0.630(2) 0.3428(11) 0.115(5) Uani 0.453(9) 1 d D U P A 1
H19A H 0.2029 0.6652 0.3125 0.173 Uiso 0.453(9) 1 calc R U P A 1
H19B H 0.2671 0.5478 0.3370 0.173 Uiso 0.453(9) 1 calc R U P A 1
H19C H 0.2630 0.6482 0.3856 0.173 Uiso 0.453(9) 1 calc R U P A 1
C20 C 0.4931(12) 0.6257(14) 0.3750(5) 0.060(2) Uani 0.453(9) 1 d D U P A 1
H20A H 0.4899 0.5432 0.3704 0.090 Uiso 0.453(9) 1 calc R U P A 1
H20B H 0.5700 0.6539 0.3662 0.090 Uiso 0.453(9) 1 calc R U P A 1
H20C H 0.4888 0.6460 0.4181 0.090 Uiso 0.453(9) 1 calc R U P A 1
C17' C 0.401(2) 0.6654(17) 0.2647(7) 0.081(5) Uani 0.547(9) 1 d D U P A 2
H17D H 0.4506 0.5992 0.2594 0.122 Uiso 0.547(9) 1 calc R U P A 2
H17E H 0.3186 0.6573 0.2382 0.122 Uiso 0.547(9) 1 calc R U P A 2
H17F H 0.4397 0.7338 0.2525 0.122 Uiso 0.547(9) 1 calc R U P A 2
C18' C 0.3180(18) 0.7748(15) 0.3313(13) 0.118(6) Uani 0.547(9) 1 d D U P A 2
H18D H 0.3484 0.8347 0.3076 0.177 Uiso 0.547(9) 1 calc R U P A 2
H18E H 0.2327 0.7572 0.3112 0.177 Uiso 0.547(9) 1 calc R U P A 2
H18F H 0.3222 0.8003 0.3745 0.177 Uiso 0.547(9) 1 calc R U P A 2
C19' C 0.3339(18) 0.5944(16) 0.3694(9) 0.115(5) Uani 0.547(9) 1 d D U P A 2
H19D H 0.3775 0.5220 0.3732 0.173 Uiso 0.547(9) 1 calc R U P A 2
H19E H 0.3376 0.6258 0.4113 0.173 Uiso 0.547(9) 1 calc R U P A 2
H19F H 0.2481 0.5827 0.3480 0.173 Uiso 0.547(9) 1 calc R U P A 2
C20' C 0.5194(9) 0.7069(12) 0.3729(5) 0.060(2) Uani 0.547(9) 1 d D U P A 2
H20D H 0.5753 0.6423 0.3756 0.090 Uiso 0.547(9) 1 calc R U P A 2
H20E H 0.5528 0.7713 0.3538 0.090 Uiso 0.547(9) 1 calc R U P A 2
H20F H 0.5105 0.7276 0.4152 0.090 Uiso 0.547(9) 1 calc R U P A 2


_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 C2 1.942(5) . ?
Mo1 C1 1.951(5) . ?
Mo1 N1 2.194(3) . ?
Mo1 C6 2.208(4) . ?
Mo1 N8 2.268(3) . ?
Mo1 N4 2.274(3) . ?
Mo1 C5 2.305(5) . ?
Mo1 C7 2.318(5) . ?
Mo2 C4 1.932(4) . ?
Mo2 C3 1.938(4) . ?
Mo2 N1 2.187(3) . ?
Mo2 C9 2.194(4) . ?
Mo2 N9 2.260(3) . ?
Mo2 N4 2.275(3) . ?
Mo2 C8 2.313(4) . ?
Mo2 C10 2.319(4) . ?
N1 N2 1.213(5) . ?
N2 N3 1.129(5) . ?
N4 N5 1.194(5) . ?
N5 N6 1.147(5) . ?
N7 N8 1.320(4) . ?
N7 C11 1.336(5) . ?
N8 N9 1.346(4) . ?
N9 N10 1.318(4) . ?
N10 C11 1.334(5) . ?
N11 C14 1.132(6) . ?
N12 C15 1.135(5) . ?
N13 C16 1.127(6) . ?
C1 O1 1.147(6) . ?
C2 O2 1.149(5) . ?
C3 O3 1.155(5) . ?
C4 O4 1.158(5) . ?
C5 C6 1.395(7) . ?
C6 C7 1.419(8) . ?
C8 C9 1.399(7) . ?
C9 C10 1.391(7) . ?
C11 C12 1.446(5) . ?
C12 C13 1.354(6) . ?
C12 C14 1.443(6) . ?
C13 C16 1.433(6) . ?
C13 C15 1.435(6) . ?
N14 C20 1.419(11) . ?
N14 C18' 1.446(14) . ?
N14 C18 1.477(16) . ?
N14 C17 1.487(15) . ?
N14 C19' 1.490(13) . ?
N14 C17' 1.497(13) . ?
N14 C19 1.528(15) . ?
N14 C20' 1.547(10) . ?

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
C2 Mo1 C1 77.12(19) . . ?
C2 Mo1 N1 94.56(17) . . ?
C1 Mo1 N1 90.46(17) . . ?
C2 Mo1 C6 104.13(19) . . ?
C1 Mo1 C6 105.0(2) . . ?
N1 Mo1 C6 157.90(15) . . ?
C2 Mo1 N8 170.21(16) . . ?
C1 Mo1 N8 99.01(16) . . ?
N1 Mo1 N8 76.36(12) . . ?
C6 Mo1 N8 85.52(16) . . ?
C2 Mo1 N4 102.48(15) . . ?
C1 Mo1 N4 160.98(17) . . ?
N1 Mo1 N4 70.56(12) . . ?
C6 Mo1 N4 93.62(17) . . ?
N8 Mo1 N4 78.19(12) . . ?
C2 Mo1 C5 72.0(2) . . ?
C1 Mo1 C5 112.1(2) . . ?
N1 Mo1 C5 149.40(17) . . ?
C6 Mo1 C5 35.93(18) . . ?
N8 Mo1 C5 117.78(16) . . ?
N4 Mo1 C5 85.35(16) . . ?
C2 Mo1 C7 104.06(19) . . ?
C1 Mo1 C7 69.7(2) . . ?
N1 Mo1 C7 148.42(16) . . ?
C6 Mo1 C7 36.43(19) . . ?
N8 Mo1 C7 82.65(15) . . ?
N4 Mo1 C7 127.80(16) . . ?
C5 Mo1 C7 62.0(2) . . ?
C4 Mo2 C3 78.46(19) . . ?
C4 Mo2 N1 93.18(16) . . ?
C3 Mo2 N1 93.16(16) . . ?
C4 Mo2 C9 103.95(19) . . ?
C3 Mo2 C9 103.92(18) . . ?
N1 Mo2 C9 157.79(15) . . ?
C4 Mo2 N9 99.85(15) . . ?
C3 Mo2 N9 169.59(16) . . ?
N1 Mo2 N9 76.62(12) . . ?
C9 Mo2 N9 86.47(15) . . ?
C4 Mo2 N4 163.82(16) . . ?
C3 Mo2 N4 100.82(16) . . ?
N1 Mo2 N4 70.67(12) . . ?
C9 Mo2 N4 91.96(16) . . ?
N9 Mo2 N4 77.89(12) . . ?
C4 Mo2 C8 108.90(18) . . ?
C3 Mo2 C8 70.37(18) . . ?
N1 Mo2 C8 148.36(16) . . ?
C9 Mo2 C8 36.05(18) . . ?
N9 Mo2 C8 119.57(15) . . ?
N4 Mo2 C8 85.69(16) . . ?
C4 Mo2 C10 69.94(19) . . ?
C3 Mo2 C10 106.90(18) . . ?
N1 Mo2 C10 149.90(16) . . ?
C9 Mo2 C10 35.78(18) . . ?
N9 Mo2 C10 81.84(14) . . ?
N4 Mo2 C10 124.89(15) . . ?
C8 Mo2 C10 61.53(19) . . ?
N2 N1 Mo2 123.4(3) . . ?
N2 N1 Mo1 128.1(3) . . ?
Mo2 N1 Mo1 107.96(13) . . ?
N3 N2 N1 178.6(5) . . ?
N5 N4 Mo1 130.0(3) . . ?
N5 N4 Mo2 127.7(3) . . ?
Mo1 N4 Mo2 102.30(13) . . ?
N6 N5 N4 179.1(5) . . ?
N8 N7 C11 103.7(3) . . ?
N7 N8 N9 109.7(3) . . ?
N7 N8 Mo1 131.6(2) . . ?
N9 N8 Mo1 118.6(2) . . ?
N10 N9 N8 109.4(3) . . ?
N10 N9 Mo2 131.1(2) . . ?
N8 N9 Mo2 119.4(2) . . ?
N9 N10 C11 103.9(3) . . ?
O1 C1 Mo1 175.4(5) . . ?
O2 C2 Mo1 175.9(4) . . ?
O3 C3 Mo2 175.9(4) . . ?
O4 C4 Mo2 174.8(4) . . ?
C6 C5 Mo1 68.3(3) . . ?
C5 C6 C7 115.6(5) . . ?
C5 C6 Mo1 75.8(3) . . ?
C7 C6 Mo1 76.0(3) . . ?
C6 C7 Mo1 67.5(3) . . ?
C9 C8 Mo2 67.3(2) . . ?
C10 C9 C8 116.2(4) . . ?
C10 C9 Mo2 77.0(3) . . ?
C8 C9 Mo2 76.6(3) . . ?
C9 C10 Mo2 67.2(3) . . ?
N10 C11 N7 113.3(3) . . ?
N10 C11 C12 124.4(4) . . ?
N7 C11 C12 122.3(4) . . ?
C13 C12 C14 118.1(4) . . ?
C13 C12 C11 125.4(4) . . ?
C14 C12 C11 116.5(4) . . ?
C12 C13 C16 123.9(4) . . ?
C12 C13 C15 120.1(4) . . ?
C16 C13 C15 116.0(4) . . ?
N11 C14 C12 178.5(5) . . ?
N12 C15 C13 177.9(5) . . ?
N13 C16 C13 175.1(5) . . ?
C20 N14 C18 118.6(13) . . ?
C20 N14 C17 100.8(13) . . ?
C18 N14 C17 120.8(17) . . ?
C18' N14 C19' 102.0(13) . . ?
C18' N14 C17' 102.0(14) . . ?
C19' N14 C17' 128.2(12) . . ?
C20 N14 C19 111.3(10) . . ?
C18 N14 C19 104.9(15) . . ?
C17 N14 C19 98.6(15) . . ?
C18' N14 C20' 105.0(10) . . ?
C19' N14 C20' 107.5(9) . . ?
C17' N14 C20' 109.5(11) . . ?

_refine_diff_density_max         1.505
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_ic14775
_database_code_depnum_ccdc_archive 'CCDC 1936068'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C20 H28 Mo2 N10 O8'
_chemical_formula_weight         728.40

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                   10.3722(7)
_cell_length_b                   12.2607(8)
_cell_length_c                   13.1324(9)
_cell_angle_alpha                79.3555(13)
_cell_angle_beta                 68.3190(12)
_cell_angle_gamma                69.1996(12)
_cell_volume                     1448.00(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5225
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.926
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18748
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6638
_reflns_number_gt                6112
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0247P)²+0.6006P] 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         6638
_refine_ls_number_parameters     367
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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 0.55923(2) 0.67707(2) 0.68988(2) 0.02033(5) Uani 1 1 d . . . . .
Mo2 Mo 0.84004(2) 0.75821(2) 0.71918(2) 0.02019(5) Uani 1 1 d . . . . .
N1 N 0.65723(17) 0.82760(13) 0.64425(12) 0.0253(3) Uani 1 1 d . U . . .
N2 N 0.66582(18) 0.89223(14) 0.56251(13) 0.0301(3) Uani 1 1 d . U . . .
N3 N 0.6745(2) 0.9538(2) 0.48547(17) 0.0545(6) Uani 1 1 d . . . . .
N4 N 0.78992(16) 0.60072(13) 0.69482(12) 0.0243(3) Uani 1 1 d . U . . .
N5 N 0.87562(17) 0.50451(14) 0.67663(13) 0.0273(3) Uani 1 1 d . U . . .
N6 N 0.9592(2) 0.41361(16) 0.65943(18) 0.0446(5) Uani 1 1 d . . . . .
N7 N 0.53695(15) 0.72410(12) 0.85209(11) 0.0208(3) Uani 1 1 d . . . . .
N8 N 0.64267(15) 0.76127(12) 0.85777(11) 0.0211(3) Uani 1 1 d . . . . .
N9 N 0.61493(16) 0.78826(13) 0.95783(12) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.3527(2) 0.75730(16) 0.71263(16) 0.0285(4) Uani 1 1 d . . . . .
C2 C 0.4805(2) 0.54778(17) 0.75604(15) 0.0279(4) Uani 1 1 d . . . . .
C3 C 0.8448(2) 0.89406(16) 0.77155(15) 0.0264(4) Uani 1 1 d . . . . .
C4 C 0.9517(2) 0.68506(18) 0.81766(17) 0.0325(4) Uani 1 1 d . . . . .
C5 C 0.5134(2) 0.73542(19) 0.52488(16) 0.0359(5) Uani 1 1 d . . . . .
H5A H 0.4353 0.7133 0.5162 0.043 Uiso 1 1 calc R U . . .
H5B H 0.5166 0.8145 0.4927 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6485(2) 0.64720(18) 0.51341(15) 0.0326(4) Uani 1 1 d . . . . .
H6 H 0.7434 0.6591 0.4649 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6394(2) 0.53766(18) 0.56509(16) 0.0326(4) Uani 1 1 d . . . . .
H7A H 0.7328 0.4750 0.5612 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5644 0.5103 0.5577 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9691(3) 0.8588(2) 0.57519(17) 0.0426(5) Uani 1 1 d . . . . .
H8A H 0.9132 0.9191 0.5325 0.051 Uiso 1 1 calc R U . . .
H8B H 1.0452 0.8809 0.5872 0.051 Uiso 1 1 calc R U . . .
C9 C 1.0037(2) 0.7422(2) 0.55429(17) 0.0460(6) Uani 1 1 d . . . . .
H9 H 0.9876 0.7203 0.4913 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0759(2) 0.6589(2) 0.6196(2) 0.0474(6) Uani 1 1 d . . . . .
H10A H 1.1551 0.6751 0.6329 0.057 Uiso 1 1 calc R U . . .
H10B H 1.0971 0.5758 0.6084 0.057 Uiso 1 1 calc R U . . .
C11 C 0.43959(18) 0.72823(14) 0.95379(13) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.48853(19) 0.76871(15) 1.01967(14) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.30460(19) 0.69481(15) 0.98368(14) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.2107(2) 0.53665(18) 1.04027(18) 0.0329(4) Uani 1 1 d . . . . .
H14A H 0.1358 0.5713 1.1075 0.049 Uiso 1 1 calc R U . . .
H14B H 0.2454 0.4515 1.0530 0.049 Uiso 1 1 calc R U . . .
H14C H 0.1689 0.5564 0.9809 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4279(2) 0.78749(16) 1.13829(15) 0.0280(4) Uani 1 1 d . . . . .
C16 C 0.2420(3) 0.7698(2) 1.30236(16) 0.0391(5) Uani 1 1 d . . . . .
H16A H 0.3126 0.7197 1.3380 0.059 Uiso 1 1 calc R U . . .
H16B H 0.1536 0.7461 1.3305 0.059 Uiso 1 1 calc R U . . .
H16C H 0.2167 0.8514 1.3180 0.059 Uiso 1 1 calc R U . . .
O1 O 0.22907(16) 0.80138(14) 0.72611(13) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.42970(17) 0.47359(13) 0.79166(13) 0.0414(4) Uani 1 1 d . . . . .
O3 O 0.85316(17) 0.97056(12) 0.80605(12) 0.0384(3) Uani 1 1 d . . . . .
O4 O 1.0132(2) 0.64424(17) 0.87949(16) 0.0595(5) Uani 1 1 d . . . . .
O5 O 0.18852(14) 0.76392(12) 0.98473(12) 0.0334(3) Uani 1 1 d . . . . .
O6 O 0.33206(13) 0.58215(11) 1.00982(11) 0.0275(3) Uani 1 1 d . . . . .
O7 O 0.48190(17) 0.82297(14) 1.18614(11) 0.0394(3) Uani 1 1 d . . . . .
O8 O 0.30580(15) 0.75842(12) 1.18484(10) 0.0301(3) Uani 1 1 d . . . . .
N10 N 0.20407(17) 0.10134(14) 0.83356(13) 0.0294(3) Uani 1 1 d . . . . .
C17 C 0.0894(2) 0.0671(2) 0.8168(2) 0.0486(6) Uani 1 1 d . . . . .
H17A H -0.0072 0.1204 0.8539 0.073 Uiso 1 1 calc R U . . .
H17B H 0.0951 -0.0130 0.8473 0.073 Uiso 1 1 calc R U . . .
H17C H 0.1049 0.0714 0.7380 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3510(2) 0.01881(19) 0.77842(19) 0.0373(5) Uani 1 1 d . . . . .
H18A H 0.3665 0.0209 0.6999 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3562 -0.0606 0.8110 0.056 Uiso 1 1 calc R U . . .
H18C H 0.4267 0.0420 0.7882 0.056 Uiso 1 1 calc R U . . .
C19 C 0.1979(3) 0.2216(2) 0.7882(3) 0.0659(8) Uani 1 1 d . . . . .
H19A H 0.1010 0.2754 0.8241 0.099 Uiso 1 1 calc R U . . .
H19B H 0.2159 0.2263 0.7091 0.099 Uiso 1 1 calc R U . . .
H19C H 0.2725 0.2433 0.8013 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1805(3) 0.0921(2) 0.95301(18) 0.0474(6) Uani 1 1 d . . . . .
H20A H 0.2571 0.1119 0.9650 0.071 Uiso 1 1 calc R U . . .
H20B H 0.1839 0.0119 0.9824 0.071 Uiso 1 1 calc R U . . .
H20C H 0.0848 0.1462 0.9905 0.071 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 C1 1.9455(19) . ?
Mo1 C2 1.9547(19) . ?
Mo1 C6 2.2021(18) . ?
Mo1 N7 2.2179(14) . ?
Mo1 N4 2.2600(15) . ?
Mo1 N1 2.2963(15) . ?
Mo1 C7 2.3059(18) . ?
Mo1 C5 2.3193(19) . ?
Mo2 C3 1.9382(19) . ?
Mo2 C4 1.939(2) . ?
Mo2 N8 2.1732(14) . ?
Mo2 C9 2.194(2) . ?
Mo2 N4 2.2727(15) . ?
Mo2 N1 2.2828(15) . ?
Mo2 C10 2.299(2) . ?
Mo2 C8 2.309(2) . ?
N1 N2 1.206(2) . ?
N2 N3 1.140(2) . ?
N4 N5 1.200(2) . ?
N5 N6 1.143(2) . ?
N7 C11 1.341(2) . ?
N7 N8 1.3577(19) . ?
N8 N9 1.316(2) . ?
N9 C12 1.342(2) . ?
C1 O1 1.159(2) . ?
C2 O2 1.151(2) . ?
C3 O3 1.156(2) . ?
C4 O4 1.150(2) . ?
C5 C6 1.408(3) . ?
C6 C7 1.407(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.395(4) . ?
C11 C12 1.384(2) . ?
C11 C13 1.491(2) . ?
C12 C15 1.477(2) . ?
C13 O5 1.198(2) . ?
C13 O6 1.313(2) . ?
C14 O6 1.449(2) . ?
C15 O7 1.197(2) . ?
C15 O8 1.331(2) . ?
C16 O8 1.449(2) . ?
N10 C19 1.473(3) . ?
N10 C20 1.484(3) . ?
N10 C17 1.491(3) . ?
N10 C18 1.494(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 79.96(8) . . ?
C1 Mo1 C6 102.66(8) . . ?
C2 Mo1 C6 103.26(8) . . ?
C1 Mo1 N7 91.50(7) . . ?
C2 Mo1 N7 92.12(6) . . ?
C6 Mo1 N7 160.60(7) . . ?
C1 Mo1 N4 168.36(7) . . ?
C2 Mo1 N4 101.90(7) . . ?
C6 Mo1 N4 88.18(7) . . ?
N7 Mo1 N4 76.99(5) . . ?
C1 Mo1 N1 103.07(7) . . ?
C2 Mo1 N1 168.95(7) . . ?
C6 Mo1 N1 86.56(7) . . ?
N7 Mo1 N1 77.26(5) . . ?
N4 Mo1 N1 73.01(5) . . ?
C1 Mo1 C7 107.72(7) . . ?
C2 Mo1 C7 69.19(8) . . ?
C6 Mo1 C7 36.28(7) . . ?
N7 Mo1 C7 149.60(6) . . ?
N4 Mo1 C7 83.51(6) . . ?
N1 Mo1 C7 119.02(7) . . ?
C1 Mo1 C5 68.25(8) . . ?
C2 Mo1 C5 106.90(8) . . ?
C6 Mo1 C5 36.17(7) . . ?
N7 Mo1 C5 148.53(7) . . ?
N4 Mo1 C5 121.32(7) . . ?
N1 Mo1 C5 84.00(7) . . ?
C7 Mo1 C5 61.86(7) . . ?
C3 Mo2 C4 78.89(8) . . ?
C3 Mo2 N8 88.90(7) . . ?
C4 Mo2 N8 88.30(7) . . ?
C3 Mo2 C9 104.02(8) . . ?
C4 Mo2 C9 104.75(9) . . ?
N8 Mo2 C9 163.04(7) . . ?
C3 Mo2 N4 166.60(7) . . ?
C4 Mo2 N4 99.22(7) . . ?
N8 Mo2 N4 77.75(5) . . ?
C9 Mo2 N4 89.32(7) . . ?
C3 Mo2 N1 105.13(7) . . ?
C4 Mo2 N1 163.27(7) . . ?
N8 Mo2 N1 75.67(5) . . ?
C9 Mo2 N1 90.18(8) . . ?
N4 Mo2 N1 73.03(5) . . ?
C3 Mo2 C10 107.50(8) . . ?
C4 Mo2 C10 70.50(10) . . ?
N8 Mo2 C10 149.41(8) . . ?
C9 Mo2 C10 36.08(10) . . ?
N4 Mo2 C10 84.01(7) . . ?
N1 Mo2 C10 122.05(8) . . ?
C3 Mo2 C8 70.23(8) . . ?
C4 Mo2 C8 109.34(8) . . ?
N8 Mo2 C8 148.62(8) . . ?
C9 Mo2 C8 36.07(9) . . ?
N4 Mo2 C8 122.40(7) . . ?
N1 Mo2 C8 87.15(7) . . ?
C10 Mo2 C8 61.76(9) . . ?
N2 N1 Mo2 122.08(13) . . ?
N2 N1 Mo1 126.96(12) . . ?
Mo2 N1 Mo1 101.92(6) . . ?
N3 N2 N1 179.5(2) . . ?
N5 N4 Mo1 130.31(12) . . ?
N5 N4 Mo2 125.80(12) . . ?
Mo1 N4 Mo2 103.38(6) . . ?
N6 N5 N4 178.71(19) . . ?
C11 N7 N8 106.01(13) . . ?
C11 N7 Mo1 136.29(12) . . ?
N8 N7 Mo1 117.69(10) . . ?
N9 N8 N7 111.51(13) . . ?
N9 N8 Mo2 126.01(11) . . ?
N7 N8 Mo2 122.24(10) . . ?
N8 N9 C12 106.59(14) . . ?
O1 C1 Mo1 177.61(16) . . ?
O2 C2 Mo1 176.52(17) . . ?
O3 C3 Mo2 175.90(16) . . ?
O4 C4 Mo2 177.2(2) . . ?
C6 C5 Mo1 67.38(10) . . ?
C7 C6 C5 115.26(19) . . ?
C7 C6 Mo1 75.88(11) . . ?
C5 C6 Mo1 76.45(11) . . ?
C6 C7 Mo1 67.84(10) . . ?
C9 C8 Mo2 67.50(11) . . ?
C10 C9 C8 115.7(2) . . ?
C10 C9 Mo2 76.08(13) . . ?
C8 C9 Mo2 76.43(12) . . ?
C9 C10 Mo2 67.85(12) . . ?
N7 C11 C12 107.48(15) . . ?
N7 C11 C13 123.52(15) . . ?
C12 C11 C13 129.00(15) . . ?
N9 C12 C11 108.42(15) . . ?
N9 C12 C15 120.42(16) . . ?
C11 C12 C15 131.12(16) . . ?
O5 C13 O6 126.38(17) . . ?
O5 C13 C11 123.13(16) . . ?
O6 C13 C11 110.47(14) . . ?
O7 C15 O8 124.68(17) . . ?
O7 C15 C12 124.60(17) . . ?
O8 C15 C12 110.72(16) . . ?
C13 O6 C14 116.72(14) . . ?
C15 O8 C16 114.35(15) . . ?
C19 N10 C20 110.2(2) . . ?
C19 N10 C17 110.56(19) . . ?
C20 N10 C17 108.69(17) . . ?
C19 N10 C18 109.70(18) . . ?
C20 N10 C18 108.32(16) . . ?
C17 N10 C18 109.31(16) . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_ic14480
_database_code_depnum_ccdc_archive 'CCDC 1936069'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-08-09 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            'C24 H36 Mo2 N10 O8.50'
_chemical_formula_weight         792.51

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      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                   13.4046(3)
_cell_length_b                   29.2236(6)
_cell_length_c                   17.1632(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.5145(10)
_cell_angle_gamma                90
_cell_volume                     6723.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42118
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42082
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15369
_reflns_number_gt                10195
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0570P)²] 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         15369
_refine_ls_number_parameters     814
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.038
_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 0.58160(2) 0.11505(2) 0.13437(2) 0.03149(9) Uani 1 1 d . . . . .
Mo2 Mo 0.79206(2) 0.06276(2) 0.05056(2) 0.03272(9) Uani 1 1 d . . . . .
N1 N 0.6239(2) 0.06823(10) 0.03471(17) 0.0353(7) Uani 1 1 d . . . . .
N2 N 0.5703(2) 0.05414(10) -0.01529(18) 0.0355(7) Uani 1 1 d . . . . .
N3 N 0.5172(3) 0.04054(12) -0.0629(2) 0.0510(9) Uani 1 1 d . . . . .
N4 N 0.7310(2) 0.08458(10) 0.16634(16) 0.0340(7) Uani 1 1 d . . . . .
N5 N 0.7801(2) 0.09545(10) 0.22260(19) 0.0366(7) Uani 1 1 d . . . . .
N6 N 0.8260(3) 0.10483(12) 0.2767(2) 0.0561(10) Uani 1 1 d . . . . .
N7 N 0.6872(2) 0.15769(9) 0.06581(16) 0.0314(7) Uani 1 1 d . . . . .
N8 N 0.7659(2) 0.13641(10) 0.03303(16) 0.0316(7) Uani 1 1 d . . . . .
N9 N 0.8152(2) 0.16480(10) -0.01296(15) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.4669(3) 0.14812(14) 0.0925(2) 0.0430(9) Uani 1 1 d . . . . .
C2 C 0.5710(3) 0.16169(14) 0.2165(2) 0.0433(9) Uani 1 1 d . . . . .
C3 C 0.8427(3) 0.05840(13) -0.0548(3) 0.0463(10) Uani 1 1 d . . . . .
C4 C 0.9331(3) 0.07347(13) 0.0687(2) 0.0430(9) Uani 1 1 d . . . . .
C5 C 0.5343(3) 0.08352(13) 0.2521(2) 0.0442(10) Uani 1 1 d . . . . .
H5A H 0.5884 0.0742 0.2884 0.053 Uiso 1 1 calc R U . . .
H5B H 0.4761 0.0975 0.2781 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5142(3) 0.05407(13) 0.1883(2) 0.0434(10) Uani 1 1 d . . . . .
H6 H 0.5450 0.0230 0.1841 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4402(3) 0.06934(13) 0.1361(2) 0.0459(10) Uani 1 1 d . . . . .
H7A H 0.3793 0.0828 0.1589 0.055 Uiso 1 1 calc R U . . .
H7B H 0.4273 0.0502 0.0895 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7709(3) -0.01096(13) 0.0041(3) 0.0555(12) Uani 1 1 d . . . . .
H8A H 0.7072 -0.0178 -0.0231 0.067 Uiso 1 1 calc R U . . .
H8B H 0.8297 -0.0257 -0.0198 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7688(3) -0.00941(13) 0.0843(3) 0.0530(11) Uani 1 1 d . . . . .
H9 H 0.7086 -0.0192 0.1140 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8591(3) 0.00315(15) 0.1228(3) 0.0597(13) Uani 1 1 d . . . . .
H10A H 0.9214 -0.0108 0.1032 0.072 Uiso 1 1 calc R U . . .
H10B H 0.8569 0.0061 0.1802 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6869(3) 0.20105(11) 0.03956(19) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.7665(3) 0.20536(11) -0.00983(19) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.6140(3) 0.23621(12) 0.0660(2) 0.0372(9) Uani 1 1 d . . . . .
C14 C 0.4697(3) 0.27864(15) 0.0322(2) 0.0549(11) Uani 1 1 d . . . . .
H14A H 0.5026 0.3088 0.0372 0.066 Uiso 1 1 calc R U . . .
H14B H 0.4375 0.2712 0.0824 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3937(3) 0.27977(18) -0.0318(3) 0.0741(15) Uani 1 1 d . . . . .
H15A H 0.4265 0.2869 -0.0812 0.111 Uiso 1 1 calc R U . . .
H15B H 0.3438 0.3033 -0.0205 0.111 Uiso 1 1 calc R U . . .
H15C H 0.3610 0.2499 -0.0357 0.111 Uiso 1 1 calc R U . . .
C16 C 0.7982(3) 0.24462(12) -0.0588(2) 0.0368(9) Uani 1 1 d . . . . .
C17 C 0.7598(3) 0.32128(12) -0.0910(2) 0.0449(10) Uani 1 1 d . . . . .
H17A H 0.7468 0.3150 -0.1469 0.054 Uiso 1 1 calc R U . . .
H17B H 0.8301 0.3312 -0.0847 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6897(3) 0.35790(14) -0.0616(2) 0.0539(11) Uani 1 1 d . . . . .
H18A H 0.6205 0.3485 -0.0714 0.081 Uiso 1 1 calc R U . . .
H18B H 0.7028 0.3867 -0.0888 0.081 Uiso 1 1 calc R U . . .
H18C H 0.7003 0.3622 -0.0055 0.081 Uiso 1 1 calc R U . . .
O1 O 0.3978(2) 0.16819(10) 0.06992(17) 0.0601(8) Uani 1 1 d . . . . .
O2 O 0.5644(2) 0.18795(10) 0.26595(17) 0.0594(8) Uani 1 1 d . . . . .
O3 O 0.8789(2) 0.05636(11) -0.11613(18) 0.0681(9) Uani 1 1 d . . . . .
O4 O 1.0182(2) 0.07994(11) 0.07663(18) 0.0616(8) Uani 1 1 d . . . . .
O5 O 0.6202(2) 0.25516(9) 0.12820(15) 0.0545(8) Uani 1 1 d . . . . .
O6 O 0.54354(17) 0.24336(8) 0.01265(14) 0.0386(6) Uani 1 1 d . . . . .
O7 O 0.8640(2) 0.24308(9) -0.10583(17) 0.0536(7) Uani 1 1 d . . . . .
O8 O 0.74102(18) 0.28048(8) -0.04454(14) 0.0382(6) Uani 1 1 d . . . . .
Mo3 Mo 0.08169(2) 0.38150(2) 0.00902(2) 0.02940(8) Uani 1 1 d . . . . .
Mo4 Mo 0.29188(2) 0.43168(2) 0.09980(2) 0.03049(9) Uani 1 1 d . . . . .
N10 N 0.1237(2) 0.42888(10) 0.10927(17) 0.0344(7) Uani 1 1 d . . . . .
N11 N 0.0732(2) 0.44513(11) 0.15819(19) 0.0425(8) Uani 1 1 d . . . . .
N12 N 0.0251(3) 0.46142(16) 0.2051(2) 0.0720(12) Uani 1 1 d . . . . .
N13 N 0.2337(2) 0.40975(10) -0.01818(16) 0.0313(7) Uani 1 1 d . . . . .
N14 N 0.2846(2) 0.40032(10) -0.07266(19) 0.0373(7) Uani 1 1 d . . . . .
N15 N 0.3341(3) 0.39222(13) -0.1249(2) 0.0632(11) Uani 1 1 d . . . . .
N16 N 0.17950(19) 0.33815(9) 0.08372(16) 0.0289(6) Uani 1 1 d . . . . .
N17 N 0.2606(2) 0.35896(9) 0.11762(15) 0.0299(6) Uani 1 1 d . . . . .
N18 N 0.3080(2) 0.33033(10) 0.16520(16) 0.0314(7) Uani 1 1 d . . . . .
C19 C -0.0347(3) 0.34923(12) 0.0493(2) 0.0374(9) Uani 1 1 d . . . . .
C20 C 0.0723(3) 0.33464(13) -0.0720(2) 0.0391(9) Uani 1 1 d . . . . .
C21 C 0.3366(3) 0.43588(12) 0.2073(2) 0.0414(9) Uani 1 1 d . . . . .
C22 C 0.4342(3) 0.41797(13) 0.0847(2) 0.0387(9) Uani 1 1 d . . . . .
C23 C 0.0412(3) 0.41443(13) -0.1096(2) 0.0441(10) Uani 1 1 d . . . . .
H23A H 0.0974 0.4236 -0.1432 0.053 Uiso 1 1 calc R U . . .
H23B H -0.0161 0.4011 -0.1385 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0195(3) 0.44278(12) -0.0476(2) 0.0402(9) Uani 1 1 d . . . . .
H24 H 0.0511 0.4736 -0.0415 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0575(3) 0.42780(12) 0.0017(2) 0.0438(10) Uani 1 1 d . . . . .
H25A H -0.1176 0.4147 -0.0237 0.053 Uiso 1 1 calc R U . . .
H25B H -0.0719 0.4470 0.0478 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3673(3) 0.49053(13) 0.0323(3) 0.0517(11) Uani 1 1 d . . . . .
H26A H 0.4279 0.5042 0.0562 0.062 Uiso 1 1 calc R U . . .
H26B H 0.3706 0.4874 -0.0250 0.062 Uiso 1 1 calc R U . . .
C27 C 0.2759(3) 0.50351(12) 0.0633(3) 0.0480(11) Uani 1 1 d . . . . .
H27 H 0.2193 0.5137 0.0292 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2704(3) 0.50575(13) 0.1444(3) 0.0576(12) Uani 1 1 d . . . . .
H28A H 0.2047 0.5134 0.1668 0.069 Uiso 1 1 calc R U . . .
H28B H 0.3276 0.5199 0.1722 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1765(2) 0.29531(11) 0.11167(18) 0.0287(8) Uani 1 1 d . . . . .
C30 C 0.2566(2) 0.29041(12) 0.16348(19) 0.0315(8) Uani 1 1 d . . . . .
C31 C 0.0994(3) 0.26104(12) 0.0884(2) 0.0378(9) Uani 1 1 d . . . . .
C32 C -0.0440(3) 0.22158(16) 0.1315(3) 0.0628(13) Uani 1 1 d . . . . .
H32A H -0.0146 0.1908 0.1240 0.075 Uiso 1 1 calc R U . . .
H32B H -0.0823 0.2298 0.0839 0.075 Uiso 1 1 calc R U . . .
C33 C -0.1108(4) 0.22165(19) 0.2009(3) 0.0848(17) Uani 1 1 d . . . . .
H33A H -0.0717 0.2140 0.2477 0.127 Uiso 1 1 calc R U . . .
H33B H -0.1637 0.1989 0.1935 0.127 Uiso 1 1 calc R U . . .
H33C H -0.1406 0.2520 0.2070 0.127 Uiso 1 1 calc R U . . .
C34 C 0.2879(3) 0.25101(13) 0.2112(2) 0.0382(9) Uani 1 1 d . . . . .
C35 C 0.2564(3) 0.17288(13) 0.2362(2) 0.0488(10) Uani 1 1 d . . . . .
H35A H 0.2453 0.1781 0.2925 0.059 Uiso 1 1 calc R U . . .
H35B H 0.3265 0.1633 0.2289 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1865(3) 0.13682(14) 0.2059(3) 0.0618(12) Uani 1 1 d . . . . .
H36A H 0.1176 0.1455 0.2177 0.093 Uiso 1 1 calc R U . . .
H36B H 0.2021 0.1075 0.2308 0.093 Uiso 1 1 calc R U . . .
H36C H 0.1941 0.1340 0.1494 0.093 Uiso 1 1 calc R U . . .
O9 O -0.10381(19) 0.32988(10) 0.07169(17) 0.0557(8) Uani 1 1 d . . . . .
O10 O 0.0666(2) 0.30778(9) -0.12132(16) 0.0516(7) Uani 1 1 d . . . . .
O11 O 0.3671(2) 0.43754(10) 0.27105(16) 0.0558(8) Uani 1 1 d . . . . .
O12 O 0.51711(19) 0.40975(10) 0.07732(16) 0.0545(8) Uani 1 1 d . . . . .
O13 O 0.0973(2) 0.24214(9) 0.02664(15) 0.0572(8) Uani 1 1 d . . . . .
O14 O 0.03518(18) 0.25549(8) 0.14622(14) 0.0397(6) Uani 1 1 d . . . . .
O15 O 0.3503(2) 0.25249(10) 0.26130(17) 0.0600(8) Uani 1 1 d . . . . .
O16 O 0.23523(18) 0.21440(8) 0.19194(14) 0.0410(6) Uani 1 1 d . . . . .
N19 N 0.0772(3) 0.34343(12) 0.3483(2) 0.0699(12) Uani 1 1 d . . . . .
C37 C 0.1524(4) 0.37050(17) 0.3087(3) 0.095(2) Uani 1 1 d . . . . .
H37A H 0.2180 0.3644 0.3322 0.143 Uiso 1 1 calc R U . . .
H37B H 0.1366 0.4031 0.3140 0.143 Uiso 1 1 calc R U . . .
H37C H 0.1534 0.3622 0.2534 0.143 Uiso 1 1 calc R U . . .
C38 C -0.0256(4) 0.3507(2) 0.3004(3) 0.0973(19) Uani 1 1 d . . . . .
H38A H -0.0183 0.3387 0.2475 0.146 Uiso 1 1 calc R U . . .
H38B H -0.0413 0.3835 0.2980 0.146 Uiso 1 1 calc R U . . .
H38C H -0.0797 0.3345 0.3268 0.146 Uiso 1 1 calc R U . . .
C39 C 0.0624(4) 0.35970(17) 0.4279(3) 0.0711(14) Uani 1 1 d . . . . .
H39A H 0.0078 0.3426 0.4519 0.107 Uiso 1 1 calc R U . . .
H39B H 0.0457 0.3923 0.4270 0.107 Uiso 1 1 calc R U . . .
H39C H 0.1238 0.3551 0.4584 0.107 Uiso 1 1 calc R U . . .
C40 C 0.0957(4) 0.29426(14) 0.3454(3) 0.0706(14) Uani 1 1 d . . . . .
H40A H 0.1605 0.2875 0.3698 0.106 Uiso 1 1 calc R U . . .
H40B H 0.0961 0.2841 0.2910 0.106 Uiso 1 1 calc R U . . .
H40C H 0.0430 0.2781 0.3736 0.106 Uiso 1 1 calc R U . . .
N20 N 0.5671(3) 0.33375(12) 0.3105(2) 0.0731(13) Uani 1 1 d . . . . .
C41 C 0.4616(5) 0.3426(2) 0.3581(4) 0.108(2) Uani 1 1 d . . . . .
H41A H 0.4699 0.3329 0.4125 0.162 Uiso 1 1 calc R U . . .
H41B H 0.4078 0.3249 0.3336 0.162 Uiso 1 1 calc R U . . .
H41C H 0.4448 0.3752 0.3564 0.162 Uiso 1 1 calc R U . . .
C42 C 0.6293(5) 0.36236(18) 0.3569(3) 0.0952(19) Uani 1 1 d . U . . .
H42A H 0.6280 0.3519 0.4111 0.143 Uiso 1 1 calc R U . . .
H42B H 0.6050 0.3939 0.3540 0.143 Uiso 1 1 calc R U . . .
H42C H 0.6978 0.3610 0.3376 0.143 Uiso 1 1 calc R U . . .
C43 C 0.5781(4) 0.28497(14) 0.3166(3) 0.0623(13) Uani 1 1 d . . . . .
H43A H 0.6373 0.2753 0.2880 0.093 Uiso 1 1 calc R U . . .
H43B H 0.5189 0.2700 0.2945 0.093 Uiso 1 1 calc R U . . .
H43C H 0.5855 0.2764 0.3716 0.093 Uiso 1 1 calc R U . . .
C44 C 0.5449(3) 0.34922(15) 0.2320(2) 0.0542(11) Uani 1 1 d . . . . .
H44A H 0.5397 0.3827 0.2315 0.081 Uiso 1 1 calc R U . . .
H44B H 0.4816 0.3359 0.2144 0.081 Uiso 1 1 calc R U . . .
H44C H 0.5984 0.3396 0.1971 0.081 Uiso 1 1 calc R U . . .
O17 O 0.6968(3) 0.06872(14) 0.7282(3) 0.1158(15) Uani 1 1 d . U . . .
C45 C 0.6542(6) 0.0251(2) 0.7475(5) 0.135(3) Uani 1 1 d . U . . .
H45A H 0.6329 0.0249 0.8025 0.162 Uiso 1 1 calc R U . . .
H45B H 0.5953 0.0190 0.7140 0.162 Uiso 1 1 calc R U . . .
C46 C 0.7273(6) -0.0080(2) 0.7354(4) 0.125(3) Uani 1 1 d . . . . .
H46A H 0.6972 -0.0381 0.7231 0.150 Uiso 1 1 calc R U . . .
H46B H 0.7716 -0.0111 0.7816 0.150 Uiso 1 1 calc R U . . .
C47 C 0.7829(4) 0.01076(19) 0.6669(3) 0.0873(18) Uani 1 1 d . . . . .
H47A H 0.8552 0.0044 0.6721 0.105 Uiso 1 1 calc R U . . .
H47B H 0.7580 -0.0030 0.6178 0.105 Uiso 1 1 calc R U . . .
C48 C 0.7638(4) 0.06060(18) 0.6679(3) 0.0879(19) Uani 1 1 d . . . . .
H48A H 0.8267 0.0776 0.6771 0.105 Uiso 1 1 calc R U . . .
H48B H 0.7348 0.0706 0.6174 0.105 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 C1 1.948(4) . ?
Mo1 C2 1.967(4) . ?
Mo1 C6 2.206(4) . ?
Mo1 N7 2.229(3) . ?
Mo1 N4 2.255(3) . ?
Mo1 N1 2.266(3) . ?
Mo1 C5 2.315(4) . ?
Mo1 C7 2.319(4) . ?
Mo2 C4 1.939(4) . ?
Mo2 C3 1.942(4) . ?
Mo2 N8 2.201(3) . ?
Mo2 C9 2.210(4) . ?
Mo2 N4 2.248(3) . ?
Mo2 N1 2.274(3) . ?
Mo2 C8 2.314(4) . ?
Mo2 C10 2.315(4) . ?
N1 N2 1.188(4) . ?
N2 N3 1.150(4) . ?
N4 N5 1.206(4) . ?
N5 N6 1.144(4) . ?
N7 C11 1.345(4) . ?
N7 N8 1.351(4) . ?
N8 N9 1.326(4) . ?
N9 C12 1.354(4) . ?
C1 O1 1.160(4) . ?
C2 O2 1.148(4) . ?
C3 O3 1.164(5) . ?
C4 O4 1.163(4) . ?
C5 C6 1.417(5) . ?
C6 C7 1.404(5) . ?
C8 C9 1.377(6) . ?
C9 C10 1.423(6) . ?
C11 C12 1.374(5) . ?
C11 C13 1.491(5) . ?
C12 C16 1.486(5) . ?
C13 O5 1.205(4) . ?
C13 O6 1.326(4) . ?
C14 O6 1.470(4) . ?
C14 C15 1.492(6) . ?
C16 O7 1.201(4) . ?
C16 O8 1.323(4) . ?
C17 O8 1.458(4) . ?
C17 C18 1.514(5) . ?
Mo3 C20 1.954(4) . ?
Mo3 C19 1.955(4) . ?
Mo3 C24 2.198(3) . ?
Mo3 N16 2.222(3) . ?
Mo3 N13 2.252(3) . ?
Mo3 N10 2.275(3) . ?
Mo3 C25 2.307(3) . ?
Mo3 C23 2.313(4) . ?
Mo4 C21 1.939(4) . ?
Mo4 C22 1.968(4) . ?
Mo4 N17 2.188(3) . ?
Mo4 C27 2.200(4) . ?
Mo4 N13 2.256(3) . ?
Mo4 N10 2.264(3) . ?
Mo4 C26 2.311(4) . ?
Mo4 C28 2.314(4) . ?
N10 N11 1.183(4) . ?
N11 N12 1.140(4) . ?
N13 N14 1.194(4) . ?
N14 N15 1.146(4) . ?
N16 C29 1.341(4) . ?
N16 N17 1.371(4) . ?
N17 N18 1.327(4) . ?
N18 C30 1.354(4) . ?
C19 O9 1.154(4) . ?
C20 O10 1.157(4) . ?
C21 O11 1.166(4) . ?
C22 O12 1.145(4) . ?
C23 C24 1.383(5) . ?
C24 C25 1.409(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.395(6) . ?
C29 C30 1.396(4) . ?
C29 C31 1.491(5) . ?
C30 C34 1.471(5) . ?
C31 O13 1.196(4) . ?
C31 O14 1.329(4) . ?
C32 O14 1.472(4) . ?
C32 C33 1.497(6) . ?
C34 O15 1.196(4) . ?
C34 O16 1.322(4) . ?
C35 O16 1.458(4) . ?
C35 C36 1.500(5) . ?
N19 C37 1.455(6) . ?
N19 C40 1.459(5) . ?
N19 C39 1.463(6) . ?
N19 C38 1.611(7) . ?
N20 C42 1.419(5) . ?
N20 C43 1.437(5) . ?
N20 C44 1.449(5) . ?
N20 C41 1.660(7) . ?
O17 C48 1.397(6) . ?
O17 C45 1.435(7) . ?
C45 C46 1.394(8) . ?
C46 C47 1.500(7) . ?
C47 C48 1.479(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 81.88(16) . . ?
C1 Mo1 C6 103.33(15) . . ?
C2 Mo1 C6 103.07(15) . . ?
C1 Mo1 N7 91.76(13) . . ?
C2 Mo1 N7 92.38(13) . . ?
C6 Mo1 N7 159.66(12) . . ?
C1 Mo1 N4 169.11(13) . . ?
C2 Mo1 N4 99.74(13) . . ?
C6 Mo1 N4 86.86(13) . . ?
N7 Mo1 N4 77.44(10) . . ?
C1 Mo1 N1 102.88(14) . . ?
C2 Mo1 N1 168.37(14) . . ?
C6 Mo1 N1 86.29(13) . . ?
N7 Mo1 N1 76.99(10) . . ?
N4 Mo1 N1 73.61(10) . . ?
C1 Mo1 C5 107.34(14) . . ?
C2 Mo1 C5 68.15(15) . . ?
C6 Mo1 C5 36.42(14) . . ?
N7 Mo1 C5 149.71(12) . . ?
N4 Mo1 C5 83.11(12) . . ?
N1 Mo1 C5 119.41(13) . . ?
C1 Mo1 C7 69.38(15) . . ?
C2 Mo1 C7 108.99(16) . . ?
C6 Mo1 C7 36.04(14) . . ?
N7 Mo1 C7 148.36(12) . . ?
N4 Mo1 C7 119.58(12) . . ?
N1 Mo1 C7 82.63(13) . . ?
C5 Mo1 C7 61.92(14) . . ?
C4 Mo2 C3 79.13(17) . . ?
C4 Mo2 N8 91.04(13) . . ?
C3 Mo2 N8 89.63(14) . . ?
C4 Mo2 C9 104.59(16) . . ?
C3 Mo2 C9 103.45(17) . . ?
N8 Mo2 C9 161.15(13) . . ?
C4 Mo2 N4 100.05(14) . . ?
C3 Mo2 N4 167.16(14) . . ?
N8 Mo2 N4 77.56(10) . . ?
C9 Mo2 N4 89.19(14) . . ?
C4 Mo2 N1 166.45(13) . . ?
C3 Mo2 N1 104.35(14) . . ?
N8 Mo2 N1 76.01(10) . . ?
C9 Mo2 N1 87.49(13) . . ?
N4 Mo2 N1 73.58(10) . . ?
C4 Mo2 C8 108.78(16) . . ?
C3 Mo2 C8 70.16(16) . . ?
N8 Mo2 C8 147.62(14) . . ?
C9 Mo2 C8 35.36(15) . . ?
N4 Mo2 C8 121.62(14) . . ?
N1 Mo2 C8 84.61(13) . . ?
C4 Mo2 C10 70.25(16) . . ?
C3 Mo2 C10 108.18(16) . . ?
N8 Mo2 C10 150.42(15) . . ?
C9 Mo2 C10 36.56(16) . . ?
N4 Mo2 C10 83.27(13) . . ?
N1 Mo2 C10 119.78(14) . . ?
C8 Mo2 C10 61.95(17) . . ?
N2 N1 Mo1 126.9(2) . . ?
N2 N1 Mo2 130.9(2) . . ?
Mo1 N1 Mo2 101.92(11) . . ?
N3 N2 N1 179.0(4) . . ?
N5 N4 Mo2 125.6(2) . . ?
N5 N4 Mo1 124.6(2) . . ?
Mo2 N4 Mo1 103.09(11) . . ?
N6 N5 N4 178.4(4) . . ?
C11 N7 N8 107.1(3) . . ?
C11 N7 Mo1 134.7(2) . . ?
N8 N7 Mo1 117.7(2) . . ?
N9 N8 N7 110.8(3) . . ?
N9 N8 Mo2 127.8(2) . . ?
N7 N8 Mo2 121.1(2) . . ?
N8 N9 C12 106.3(3) . . ?
O1 C1 Mo1 177.8(4) . . ?
O2 C2 Mo1 178.1(3) . . ?
O3 C3 Mo2 175.8(4) . . ?
O4 C4 Mo2 177.5(3) . . ?
C6 C5 Mo1 67.6(2) . . ?
C7 C6 C5 115.4(4) . . ?
C7 C6 Mo1 76.4(2) . . ?
C5 C6 Mo1 76.0(2) . . ?
C6 C7 Mo1 67.6(2) . . ?
C9 C8 Mo2 68.2(2) . . ?
C8 C9 C10 116.6(4) . . ?
C8 C9 Mo2 76.4(2) . . ?
C10 C9 Mo2 75.7(2) . . ?
C9 C10 Mo2 67.7(2) . . ?
N7 C11 C12 107.0(3) . . ?
N7 C11 C13 123.2(3) . . ?
C12 C11 C13 129.7(3) . . ?
N9 C12 C11 108.8(3) . . ?
N9 C12 C16 120.8(3) . . ?
C11 C12 C16 130.3(3) . . ?
O5 C13 O6 125.6(3) . . ?
O5 C13 C11 123.1(3) . . ?
O6 C13 C11 111.3(3) . . ?
O6 C14 C15 107.7(3) . . ?
O7 C16 O8 125.7(3) . . ?
O7 C16 C12 124.5(4) . . ?
O8 C16 C12 109.7(3) . . ?
O8 C17 C18 106.5(3) . . ?
C13 O6 C14 115.4(3) . . ?
C16 O8 C17 116.3(3) . . ?
C20 Mo3 C19 82.38(15) . . ?
C20 Mo3 C24 103.58(15) . . ?
C19 Mo3 C24 104.39(14) . . ?
C20 Mo3 N16 92.56(12) . . ?
C19 Mo3 N16 89.39(12) . . ?
C24 Mo3 N16 159.89(12) . . ?
C20 Mo3 N13 99.32(13) . . ?
C19 Mo3 N13 167.67(12) . . ?
C24 Mo3 N13 87.15(12) . . ?
N16 Mo3 N13 78.35(10) . . ?
C20 Mo3 N10 167.98(13) . . ?
C19 Mo3 N10 102.62(13) . . ?
C24 Mo3 N10 85.91(13) . . ?
N16 Mo3 N10 76.70(10) . . ?
N13 Mo3 N10 73.48(10) . . ?
C20 Mo3 C25 109.00(15) . . ?
C19 Mo3 C25 69.81(14) . . ?
C24 Mo3 C25 36.35(13) . . ?
N16 Mo3 C25 146.98(12) . . ?
N13 Mo3 C25 120.44(12) . . ?
N10 Mo3 C25 83.03(13) . . ?
C20 Mo3 C23 69.65(14) . . ?
C19 Mo3 C23 109.33(14) . . ?
C24 Mo3 C23 35.58(14) . . ?
N16 Mo3 C23 151.39(12) . . ?
N13 Mo3 C23 82.55(12) . . ?
N10 Mo3 C23 117.85(13) . . ?
C25 Mo3 C23 61.63(14) . . ?
C21 Mo4 C22 81.14(15) . . ?
C21 Mo4 N17 89.23(13) . . ?
C22 Mo4 N17 90.43(13) . . ?
C21 Mo4 C27 103.81(16) . . ?
C22 Mo4 C27 104.40(15) . . ?
N17 Mo4 C27 161.46(13) . . ?
C21 Mo4 N13 166.78(13) . . ?
C22 Mo4 N13 98.72(13) . . ?
N17 Mo4 N13 77.55(10) . . ?
C27 Mo4 N13 89.07(14) . . ?
C21 Mo4 N10 103.53(13) . . ?
C22 Mo4 N10 165.72(13) . . ?
N17 Mo4 N10 76.27(10) . . ?
C27 Mo4 N10 87.75(13) . . ?
N13 Mo4 N10 73.61(10) . . ?
C21 Mo4 C26 107.26(15) . . ?
C22 Mo4 C26 69.94(15) . . ?
N17 Mo4 C26 151.38(13) . . ?
C27 Mo4 C26 35.85(14) . . ?
N13 Mo4 C26 84.88(13) . . ?
N10 Mo4 C26 120.23(13) . . ?
C21 Mo4 C28 70.40(16) . . ?
C22 Mo4 C28 110.93(16) . . ?
N17 Mo4 C28 146.89(14) . . ?
C27 Mo4 C28 35.89(15) . . ?
N13 Mo4 C28 121.30(14) . . ?
N10 Mo4 C28 83.31(13) . . ?
C26 Mo4 C28 61.71(16) . . ?
N11 N10 Mo4 127.8(2) . . ?
N11 N10 Mo3 129.9(2) . . ?
Mo4 N10 Mo3 101.97(12) . . ?
N12 N11 N10 179.0(5) . . ?
N14 N13 Mo3 127.0(2) . . ?
N14 N13 Mo4 125.0(2) . . ?
Mo3 N13 Mo4 102.95(11) . . ?
N15 N14 N13 178.5(4) . . ?
C29 N16 N17 106.8(3) . . ?
C29 N16 Mo3 136.0(2) . . ?
N17 N16 Mo3 117.0(2) . . ?
N18 N17 N16 110.8(3) . . ?
N18 N17 Mo4 127.4(2) . . ?
N16 N17 Mo4 121.6(2) . . ?
N17 N18 C30 106.8(3) . . ?
O9 C19 Mo3 178.7(4) . . ?
O10 C20 Mo3 178.2(3) . . ?
O11 C21 Mo4 177.2(3) . . ?
O12 C22 Mo4 178.8(3) . . ?
C24 C23 Mo3 67.7(2) . . ?
C23 C24 C25 115.9(4) . . ?
C23 C24 Mo3 76.7(2) . . ?
C25 C24 Mo3 76.0(2) . . ?
C24 C25 Mo3 67.6(2) . . ?
C27 C26 Mo4 67.7(2) . . ?
C26 C27 C28 116.6(4) . . ?
C26 C27 Mo4 76.4(2) . . ?
C28 C27 Mo4 76.5(2) . . ?
C27 C28 Mo4 67.6(2) . . ?
N16 C29 C30 107.3(3) . . ?
N16 C29 C31 123.7(3) . . ?
C30 C29 C31 129.0(3) . . ?
N18 C30 C29 108.3(3) . . ?
N18 C30 C34 121.3(3) . . ?
C29 C30 C34 130.4(3) . . ?
O13 C31 O14 126.5(3) . . ?
O13 C31 C29 123.9(4) . . ?
O14 C31 C29 109.5(3) . . ?
O14 C32 C33 107.3(4) . . ?
O15 C34 O16 125.3(3) . . ?
O15 C34 C30 124.5(4) . . ?
O16 C34 C30 110.3(3) . . ?
O16 C35 C36 106.6(3) . . ?
C31 O14 C32 115.1(3) . . ?
C34 O16 C35 116.3(3) . . ?
C37 N19 C40 113.6(4) . . ?
C37 N19 C39 111.1(4) . . ?
C40 N19 C39 112.1(4) . . ?
C37 N19 C38 106.5(4) . . ?
C40 N19 C38 105.0(4) . . ?
C39 N19 C38 108.1(4) . . ?
C42 N20 C43 119.0(4) . . ?
C42 N20 C44 116.9(4) . . ?
C43 N20 C44 113.4(3) . . ?
C42 N20 C41 97.5(4) . . ?
C43 N20 C41 101.9(4) . . ?
C44 N20 C41 103.9(4) . . ?
C48 O17 C45 106.2(5) . . ?
C46 C45 O17 107.5(6) . . ?
C45 C46 C47 102.5(6) . . ?
C48 C47 C46 105.3(4) . . ?
O17 C48 C47 106.7(4) . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.091

