# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Mo2_INA
_database_code_depnum_ccdc_archive 'CCDC 1880601'
loop_
_audit_author_name
_audit_author_address
'Miao Meng'
;Jinan University, No.601, West Huangpu Avenue ,Guangzhou, Guangdong, China.
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H39.5 Mo2 N6 O8), 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H83 Cl4 Mo4 N12 O16'
_chemical_formula_weight         2066.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.1713(5)
_cell_length_b                   14.8958(4)
_cell_length_c                   22.0423(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.726(4)
_cell_angle_gamma                90
_cell_volume                     4770.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6170
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1120
_cell_measurement_theta_min      3.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1047
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.212
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  21.00   0.50    4.00    --    0.00 -57.00 150.00   70
  2  ω    -19.00  88.00   0.50    4.00    --    0.00  57.00-150.00  214
  3  ω    -83.00 -50.00   0.50    4.00    --    0.00 -57.00   0.00   66
  4  ω     -1.00  26.00   0.50    4.00    --    0.00  19.00-180.00   54
  5  ω    -34.00  -7.00   0.50    4.00    --    0.00 -57.00   0.00   54
  6  ω     76.00 116.00   0.50   35.00    --   95.20 -61.00  30.00   80
  7  ω     77.00 159.00   0.50   35.00    --   95.20  45.00   0.00  164
  8  ω      6.00 110.00   0.50   35.00    --   95.20 -45.00-150.00  208
  9  ω    122.00 184.00   0.50   35.00    --   95.20  45.00 -30.00  124
 10  ω     77.00 104.00   0.50   35.00    --   95.20  45.00 120.00   54
 11  ω     33.00 109.00   0.50   35.00    --   95.20 -45.00  60.00  152
 12  ω     76.00 185.00   0.50   35.00    --   95.20  45.00  90.00  218
 13  ω     22.00 102.00   0.50   35.00    --   95.20 -30.00  90.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0635353000
_diffrn_orient_matrix_UB_12      -0.0399079000
_diffrn_orient_matrix_UB_13      -0.0615738000
_diffrn_orient_matrix_UB_21      -0.0846174000
_diffrn_orient_matrix_UB_22      0.0358008000
_diffrn_orient_matrix_UB_23      0.0176216000
_diffrn_orient_matrix_UB_31      0.0054716000
_diffrn_orient_matrix_UB_32      0.0884957000
_diffrn_orient_matrix_UB_33      -0.0350434000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6841
_reflns_number_total             9419
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.586
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1024
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+40.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.2860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C1S = Cl2-C1S = Cl3-C2S = Cl4-C2S
 1.78 with sigma of 0.02
 Cl1-Cl2 = Cl3-Cl4
 2.78 with sigma of 0.02
 C14-O1 = C14-O1A
 1.35 with sigma of 0.02
 O1-C17 = O1A-C17A
 1.42 with sigma of 0.02
 C14-C17 = C14-C17A
 2.35 with sigma of 0.02
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl4, Cl5
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl5: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Same fragment restrains
{Cl1, C1S, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl3, C2S, Cl4}
{Cl1, C1S, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl5, C3S, Cl6}
{Cl1, C1S, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl7, C4S, Cl8}
6. Others
 Fixed Sof: O1(0.5) C17(0.5) H17D(0.5) H17E(0.5) H17F(0.5) O1A(0.5) C17A(0.5)
 Cl1(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25) Cl2(0.25) Cl3(0.25) C2S(0.25)
 H2SA(0.25) H2SB(0.25) Cl4(0.25) Cl5(0.25) C3S(0.25) H3SA(0.25) H3SB(0.25)
 Cl6(0.25) Cl7(0.25) C4S(0.25) H4SA(0.25) H4SB(0.25) Cl8(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
7.b Me refined with riding coordinates:
 C17(H17D,H17E,H17F), C17A(H17A,H17B,H17C)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C40(H40), C42(H42), C43(H43), C45(H45),
 C46(H46), C50(H50)
7.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.20459(5) 0.57435(5) 0.25596(4) 0.0401(2) Uani 1 1 d . . . . .
Mo2 Mo 0.29929(4) 0.67863(5) 0.25267(4) 0.0401(2) Uani 1 1 d . . . . .
N1 N 0.2474(6) 0.5750(5) 0.3575(4) 0.0503(19) Uani 1 1 d . . . . .
N2 N 0.3524(5) 0.6856(5) 0.3531(4) 0.0444(17) Uani 1 1 d . . . . .
N3 N 0.1557(5) 0.5673(5) 0.1541(4) 0.0465(18) Uani 1 1 d . . . . .
N4 N 0.2531(5) 0.6823(5) 0.1516(4) 0.0470(18) Uani 1 1 d . . . . .
N5 N 0.5835(6) 0.3016(6) 0.2521(5) 0.061(2) Uani 1 1 d . . . . .
N6 N -0.0850(6) 0.9521(5) 0.2349(4) 0.053(2) Uani 1 1 d . . . . .
O5 O 0.3031(4) 0.4746(4) 0.2568(3) 0.0448(14) Uani 1 1 d . . . . .
O6 O 0.4009(4) 0.5834(4) 0.2502(3) 0.0418(13) Uani 1 1 d . . . . .
O7 O 0.1005(4) 0.6710(4) 0.2531(3) 0.0431(14) Uani 1 1 d . . . . .
O8 O 0.2017(4) 0.7800(4) 0.2536(3) 0.0421(14) Uani 1 1 d . . . . .
C1 C 0.3166(7) 0.6303(7) 0.3877(5) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.3389 0.6300 0.4316 0.064 Uiso 1 1 calc R . . . .
C2 C 0.1891(6) 0.6244(6) 0.1207(5) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.1685 0.6243 0.0767 0.058 Uiso 1 1 calc R . . . .
C3 C 0.3823(6) 0.5008(6) 0.2532(4) 0.0419(19) Uani 1 1 d . . . . .
C4 C 0.4508(6) 0.4324(6) 0.2534(5) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.4384(7) 0.3433(7) 0.2681(5) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.3855 0.3251 0.2779 0.065 Uiso 1 1 calc R . . . .
C6 C 0.5072(8) 0.2826(7) 0.2677(6) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.4994 0.2237 0.2793 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5953(7) 0.3882(7) 0.2390(6) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.6495 0.4044 0.2301 0.074 Uiso 1 1 calc R . . . .
C8 C 0.5317(7) 0.4540(7) 0.2380(6) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.5421 0.5126 0.2271 0.066 Uiso 1 1 calc R . . . .
C9 C 0.1212(6) 0.7525(7) 0.2513(5) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.0495(7) 0.8223(6) 0.2459(5) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.2166(10) 0.5106(10) 0.3952(6) 0.080(4) Uani 1 1 d . . . . .
C12 C 0.1313(15) 0.5180(13) 0.4026(8) 0.123(7) Uani 1 1 d . . . . .
H12 H 0.0963 0.5691 0.3882 0.147 Uiso 1 1 calc R . . . .
C13 C 0.096(2) 0.450(2) 0.4316(12) 0.173(13) Uani 1 1 d . . . . .
H13 H 0.0352 0.4543 0.4329 0.208 Uiso 1 1 calc R . . . .
C14 C 0.144(3) 0.3810(18) 0.4568(12) 0.187(11) Uani 1 1 d D U . . .
C15 C 0.233(2) 0.3746(17) 0.4540(10) 0.188(11) Uani 1 1 d . U . . .
H15 H 0.2696 0.3262 0.4728 0.226 Uiso 1 1 calc R . . . .
C16 C 0.2697(13) 0.4411(11) 0.4229(8) 0.110(6) Uani 1 1 d . . . . .
H16 H 0.3302 0.4371 0.4214 0.132 Uiso 1 1 calc R . . . .
O1 O 0.1071(18) 0.3163(17) 0.4871(15) 0.120(10) Uiso 0.5 1 d D . P A 1
C17 C 0.0098(19) 0.308(3) 0.465(2) 0.152(17) Uiso 0.5 1 d D . P A 1
H17D H -0.0097 0.2618 0.4891 0.228 Uiso 0.5 1 calc R . P A 1
H17E H -0.0180 0.3640 0.4714 0.228 Uiso 0.5 1 calc R . P A 1
H17F H -0.0087 0.2927 0.4213 0.228 Uiso 0.5 1 calc R . P A 1
O1A O 0.098(5) 0.324(4) 0.485(5) 0.41(6) Uiso 0.5 1 d D . P A 2
C17A C 0.141(5) 0.238(3) 0.499(4) 0.31(4) Uiso 0.5 1 d D . P A 2
H17A H 0.1061 0.2009 0.5187 0.458 Uiso 1 1 calc R . . A .
H17B H 0.1448 0.2107 0.4603 0.458 Uiso 1 1 calc R . . A .
H17C H 0.2023 0.2458 0.5270 0.458 Uiso 1 1 calc R . . A .
C20 C -0.0421(7) 0.7992(7) 0.2279(6) 0.061(3) Uani 1 1 d . . . . .
H20 H -0.0599 0.7398 0.2188 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4199(7) 0.7481(7) 0.3869(5) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.3969(8) 0.8206(7) 0.4177(5) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.3373 0.8255 0.4209 0.076 Uiso 1 1 calc R . . . .
C23 C 0.4601(10) 0.8859(8) 0.4437(6) 0.078(4) Uani 1 1 d . . . . .
H23 H 0.4434 0.9339 0.4650 0.094 Uiso 1 1 calc R . . . .
C24 C 0.5481(9) 0.8807(9) 0.4384(6) 0.072(3) Uani 1 1 d . . . . .
C25 C 0.5735(8) 0.8047(8) 0.4102(7) 0.075(4) Uani 1 1 d . . . . .
H25 H 0.6339 0.7979 0.4089 0.090 Uiso 1 1 calc R . . . .
C26 C 0.5083(7) 0.7397(8) 0.3842(6) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.5249 0.6898 0.3646 0.081 Uiso 1 1 calc R . . . .
O2 O 0.6071(8) 0.9499(7) 0.4633(5) 0.103(3) Uani 1 1 d . . . . .
C27 C 0.6878(11) 0.9559(13) 0.4456(9) 0.117(6) Uani 1 1 d . . . . .
H27A H 0.6729 0.9627 0.4005 0.175 Uiso 1 1 calc GR . . . .
H27B H 0.7235 0.9023 0.4583 0.175 Uiso 1 1 calc GR . . . .
H27C H 0.7228 1.0069 0.4659 0.175 Uiso 1 1 calc GR . . . .
C30 C -0.1067(7) 0.8650(8) 0.2236(6) 0.063(3) Uani 1 1 d . . . . .
H30 H -0.1685 0.8486 0.2123 0.076 Uiso 1 1 calc R . . . .
C31 C 0.0821(7) 0.5102(7) 0.1213(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.0872(7) 0.4181(7) 0.1270(6) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.1427 0.3913 0.1487 0.074 Uiso 1 1 calc R . . . .
C33 C 0.0111(8) 0.3649(8) 0.1011(6) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.0165 0.3029 0.1057 0.082 Uiso 1 1 calc R . . . .
C34 C -0.0703(8) 0.4005(8) 0.0693(5) 0.062(3) Uani 1 1 d . . . . .
C35 C -0.0757(10) 0.4950(9) 0.0614(7) 0.091(5) Uani 1 1 d . . . . .
H35 H -0.1308 0.5214 0.0386 0.109 Uiso 1 1 calc R . . . .
C36 C -0.0010(9) 0.5471(9) 0.0867(7) 0.082(4) Uani 1 1 d . . . . .
H36 H -0.0056 0.6089 0.0807 0.098 Uiso 1 1 calc R . . . .
O3 O -0.1495(6) 0.3543(7) 0.0423(5) 0.094(3) Uani 1 1 d . . . . .
C37 C -0.1516(11) 0.2627(10) 0.0573(7) 0.094(5) Uani 1 1 d . . . . .
H37A H -0.2140 0.2417 0.0444 0.140 Uiso 1 1 calc GR . . . .
H37B H -0.1262 0.2547 0.1022 0.140 Uiso 1 1 calc GR . . . .
H37C H -0.1159 0.2292 0.0355 0.140 Uiso 1 1 calc GR . . . .
C40 C 0.0723(7) 0.9104(7) 0.2574(6) 0.061(3) Uani 1 1 d . . . . .
H40 H 0.1337 0.9279 0.2687 0.073 Uiso 1 1 calc R . . . .
C41 C 0.2926(7) 0.7433(7) 0.1159(5) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.3595(7) 0.7152(7) 0.0889(5) 0.056(2) Uani 1 1 d . . . . .
H42 H 0.3724 0.6543 0.0873 0.067 Uiso 1 1 calc R . . . .
C43 C 0.4071(8) 0.7773(8) 0.0645(5) 0.063(3) Uani 1 1 d . . . . .
H43 H 0.4514 0.7584 0.0457 0.075 Uiso 1 1 calc R . . . .
C44 C 0.3889(8) 0.8683(8) 0.0680(6) 0.062(3) Uani 1 1 d . . . . .
C45 C 0.3192(9) 0.8962(8) 0.0908(6) 0.069(3) Uani 1 1 d . . . . .
H45 H 0.3039 0.9567 0.0901 0.083 Uiso 1 1 calc R . . . .
C46 C 0.2716(9) 0.8336(7) 0.1149(6) 0.067(3) Uani 1 1 d . . . . .
H46 H 0.2242 0.8525 0.1309 0.081 Uiso 1 1 calc R . . . .
O4 O 0.4435(7) 0.9251(6) 0.0452(4) 0.084(3) Uani 1 1 d . . . . .
C47 C 0.4506(11) 1.0151(9) 0.0664(7) 0.092(5) Uani 1 1 d . . . . .
H47A H 0.3912 1.0431 0.0528 0.138 Uiso 1 1 calc GR . . . .
H47B H 0.4928 1.0470 0.0491 0.138 Uiso 1 1 calc GR . . . .
H47C H 0.4726 1.0162 0.1119 0.138 Uiso 1 1 calc GR . . . .
C50 C 0.0046(7) 0.9731(7) 0.2523(6) 0.064(3) Uani 1 1 d . . . . .
H50 H 0.0215 1.0327 0.2614 0.077 Uiso 1 1 calc R . . . .
Cl1 Cl -0.3072(12) 0.6319(16) 0.3208(12) 0.107(7) Uiso 0.25 1 d D . P B 1
C1S C -0.1987(18) 0.677(2) 0.358(3) 0.11(2) Uiso 0.25 1 d D . P B 1
H1SA H -0.1950 0.6982 0.4001 0.133 Uiso 0.25 1 calc R . P B 1
H1SB H -0.1852 0.7270 0.3334 0.133 Uiso 0.25 1 calc R . P B 1
Cl2 Cl -0.1216(14) 0.5853(19) 0.3602(13) 0.151(8) Uiso 0.25 1 d D . P B 1
Cl3 Cl -0.4030(11) 0.6377(12) 0.1280(8) 0.096(4) Uiso 0.25 1 d D . P C 2
C2S C -0.305(2) 0.572(4) 0.163(4) 0.14(3) Uiso 0.25 1 d D . P C 2
H2SA H -0.3136 0.5108 0.1467 0.165 Uiso 0.25 1 calc R . P C 2
H2SB H -0.2921 0.5706 0.2084 0.165 Uiso 0.25 1 calc R . P C 2
Cl4 Cl -0.2150(15) 0.628(3) 0.1393(17) 0.205(13) Uiso 0.25 1 d D U P C 2
Cl5 Cl -0.327(2) 0.716(2) 0.1137(16) 0.191(11) Uiso 0.25 1 d D U P D 3
C3S C -0.361(3) 0.605(3) 0.120(4) 0.12(3) Uiso 0.25 1 d D . P D 3
H3SA H -0.4081 0.5863 0.0819 0.146 Uiso 0.25 1 calc R . P D 3
H3SB H -0.3843 0.5971 0.1562 0.146 Uiso 0.25 1 calc R . P D 3
Cl6 Cl -0.256(3) 0.543(2) 0.129(2) 0.243(17) Uiso 0.25 1 d D . P D 3
Cl7 Cl -0.2942(17) 0.639(2) 0.3433(15) 0.142(11) Uiso 0.25 1 d D . P E 4
C4S C -0.218(2) 0.706(2) 0.319(3) 0.085(16) Uiso 0.25 1 d D . P E 4
H4SA H -0.2039 0.7604 0.3441 0.102 Uiso 0.25 1 calc R . P E 4
H4SB H -0.2424 0.7223 0.2746 0.102 Uiso 0.25 1 calc R . P E 4
Cl8 Cl -0.1158(12) 0.6349(14) 0.3315(9) 0.112(5) Uiso 0.25 1 d D . P E 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.1312(9) . ?
Mo1 N1 2.143(9) . ?
Mo1 N3 2.156(8) . ?
Mo1 O5 2.104(6) . ?
Mo1 O7 2.125(6) . ?
Mo2 N2 2.130(8) . ?
Mo2 N4 2.135(8) . ?
Mo2 O6 2.108(6) . ?
Mo2 O8 2.119(6) . ?
N1 C1 1.348(12) . ?
N1 C11 1.434(14) . ?
N2 C1 1.338(12) . ?
N2 C21 1.425(12) . ?
N3 C2 1.318(12) . ?
N3 C31 1.424(12) . ?
N4 C2 1.330(12) . ?
N4 C41 1.440(12) . ?
N5 C6 1.330(14) . ?
N5 C7 1.346(14) . ?
N6 C30 1.344(14) . ?
N6 C50 1.339(13) . ?
O5 C3 1.287(10) . ?
O6 C3 1.268(10) . ?
O7 C9 1.258(11) . ?
O8 C9 1.274(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.454(12) . ?
C4 C5 1.392(14) . ?
C4 C8 1.402(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.486(12) . ?
C10 C20 1.374(14) . ?
C10 C40 1.362(14) . ?
C11 C12 1.35(2) . ?
C11 C16 1.34(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.29(4) . ?
C14 C15 1.37(4) . ?
C14 O1 1.382(17) . ?
C14 O1A 1.37(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C16 H16 0.9300 . ?
O1 C17 1.420(19) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
O1A C17A 1.42(2) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C30 1.371(14) . ?
C21 C22 1.373(15) . ?
C21 C26 1.366(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(18) . ?
C24 C25 1.397(18) . ?
C24 O2 1.373(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(14) . ?
C26 H26 0.9300 . ?
O2 C27 1.390(19) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30 0.9300 . ?
C31 C32 1.378(14) . ?
C31 C36 1.386(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.342(16) . ?
C34 C35 1.418(18) . ?
C34 O3 1.364(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(16) . ?
C36 H36 0.9300 . ?
O3 C37 1.406(17) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C50 1.369(14) . ?
C41 C42 1.381(14) . ?
C41 C46 1.382(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(17) . ?
C44 C45 1.360(16) . ?
C44 O4 1.377(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(15) . ?
C46 H46 0.9300 . ?
O4 C47 1.413(16) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C50 H50 0.9300 . ?
Cl1 C1S 1.749(16) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S Cl2 1.794(16) . ?
Cl3 C2S 1.758(16) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S Cl4 1.800(16) . ?
Cl5 C3S 1.75(2) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S Cl6 1.80(2) . ?
Cl7 C4S 1.73(2) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S Cl8 1.83(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
Mo2 Mo1 N1 91.6(2) . . ?
Mo2 Mo1 N3 91.9(2) . . ?
N1 Mo1 N3 176.5(3) . . ?
O5 Mo1 Mo2 91.79(17) . . ?
O5 Mo1 N1 89.6(3) . . ?
O5 Mo1 N3 90.3(3) . . ?
O5 Mo1 O7 177.4(2) . . ?
O7 Mo1 Mo2 90.46(17) . . ?
O7 Mo1 N1 91.5(3) . . ?
O7 Mo1 N3 88.4(3) . . ?
Mo1 Mo2 N4 91.9(2) . . ?
N2 Mo2 Mo1 93.3(2) . . ?
N2 Mo2 N4 174.8(3) . . ?
O6 Mo2 Mo1 90.89(16) . . ?
O6 Mo2 N2 89.9(3) . . ?
O6 Mo2 N4 90.7(3) . . ?
O6 Mo2 O8 176.8(2) . . ?
O8 Mo2 Mo1 92.24(16) . . ?
O8 Mo2 N2 90.7(3) . . ?
O8 Mo2 N4 88.3(3) . . ?
C1 N1 Mo1 118.5(7) . . ?
C1 N1 C11 117.4(9) . . ?
C11 N1 Mo1 123.5(7) . . ?
C1 N2 Mo2 117.8(6) . . ?
C1 N2 C21 117.0(8) . . ?
C21 N2 Mo2 125.1(6) . . ?
C2 N3 Mo1 118.5(6) . . ?
C2 N3 C31 118.4(8) . . ?
C31 N3 Mo1 122.8(6) . . ?
C2 N4 Mo2 119.3(6) . . ?
C2 N4 C41 119.1(9) . . ?
C41 N4 Mo2 121.5(6) . . ?
C6 N5 C7 116.1(9) . . ?
C50 N6 C30 117.0(9) . . ?
C3 O5 Mo1 117.3(6) . . ?
C3 O6 Mo2 118.4(6) . . ?
C9 O7 Mo1 117.7(5) . . ?
C9 O8 Mo2 115.8(6) . . ?
N1 C1 H1 120.6 . . ?
N2 C1 N1 118.8(9) . . ?
N2 C1 H1 120.6 . . ?
N3 C2 N4 118.4(9) . . ?
N3 C2 H2 120.8 . . ?
N4 C2 H2 120.8 . . ?
O5 C3 C4 117.8(8) . . ?
O6 C3 O5 121.6(8) . . ?
O6 C3 C4 120.6(8) . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 C8 117.4(9) . . ?
C8 C4 C3 120.9(9) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(10) . . ?
C6 C5 H5 121.0 . . ?
N5 C6 C5 125.2(10) . . ?
N5 C6 H6 117.4 . . ?
C5 C6 H6 117.4 . . ?
N5 C7 H7 118.2 . . ?
N5 C7 C8 123.5(10) . . ?
C8 C7 H7 118.2 . . ?
C4 C8 H8 120.2 . . ?
C7 C8 C4 119.6(10) . . ?
C7 C8 H8 120.2 . . ?
O7 C9 O8 123.6(8) . . ?
O7 C9 C10 119.6(8) . . ?
O8 C9 C10 116.8(9) . . ?
C20 C10 C9 120.2(9) . . ?
C40 C10 C9 121.2(9) . . ?
C40 C10 C20 118.6(9) . . ?
C12 C11 N1 119.9(15) . . ?
C16 C11 N1 121.7(15) . . ?
C16 C11 C12 118.4(16) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 121(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 118.8(18) . . ?
C13 C14 O1 120(3) . . ?
C13 C14 O1A 113(4) . . ?
C15 C14 O1 121(3) . . ?
O1A C14 C15 128(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120(2) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C14 O1 C17 115(2) . . ?
O1 C17 H17D 109.5 . . ?
O1 C17 H17E 109.5 . . ?
O1 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 O1A C17A 113(2) . . ?
O1A C17A H17A 109.5 . . ?
O1A C17A H17B 109.5 . . ?
O1A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C10 C20 H20 120.5 . . ?
C30 C20 C10 118.9(10) . . ?
C30 C20 H20 120.5 . . ?
C22 C21 N2 121.7(10) . . ?
C26 C21 N2 119.0(10) . . ?
C26 C21 C22 119.1(10) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(12) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(12) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 118.9(11) . . ?
O2 C24 C23 117.4(12) . . ?
O2 C24 C25 123.7(12) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(12) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.7(12) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C24 O2 C27 117.5(13) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C30 C20 123.0(10) . . ?
N6 C30 H30 118.5 . . ?
C20 C30 H30 118.5 . . ?
C32 C31 N3 122.2(9) . . ?
C32 C31 C36 117.6(10) . . ?
C36 C31 N3 119.9(10) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(11) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 117.9(11) . . ?
C33 C34 O3 126.2(11) . . ?
O3 C34 C35 115.8(11) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(13) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(12) . . ?
C35 C36 H36 119.3 . . ?
C34 O3 C37 117.7(11) . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C40 H40 120.1 . . ?
C10 C40 C50 119.8(10) . . ?
C50 C40 H40 120.1 . . ?
C42 C41 N4 121.2(9) . . ?
C46 C41 N4 119.4(9) . . ?
C46 C41 C42 118.9(10) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(10) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(10) . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.4(10) . . ?
C45 C44 O4 124.1(11) . . ?
O4 C44 C43 115.4(10) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(11) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.4(11) . . ?
C45 C46 H46 119.3 . . ?
C44 O4 C47 117.2(10) . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C50 C40 122.7(10) . . ?
N6 C50 H50 118.7 . . ?
C40 C50 H50 118.7 . . ?
Cl1 C1S H1SA 111.0 . . ?
Cl1 C1S H1SB 111.0 . . ?
Cl1 C1S Cl2 103.7(12) . . ?
H1SA C1S H1SB 109.0 . . ?
Cl2 C1S H1SA 111.0 . . ?
Cl2 C1S H1SB 111.0 . . ?
Cl3 C2S H2SA 111.1 . . ?
Cl3 C2S H2SB 111.1 . . ?
Cl3 C2S Cl4 103.5(12) . . ?
H2SA C2S H2SB 109.0 . . ?
Cl4 C2S H2SA 111.1 . . ?
Cl4 C2S H2SB 111.1 . . ?
Cl5 C3S H3SA 111.2 . . ?
Cl5 C3S H3SB 111.2 . . ?
Cl5 C3S Cl6 103.0(19) . . ?
H3SA C3S H3SB 109.1 . . ?
Cl6 C3S H3SA 111.2 . . ?
Cl6 C3S H3SB 111.2 . . ?
Cl7 C4S H4SA 111.1 . . ?
Cl7 C4S H4SB 111.1 . . ?
Cl7 C4S Cl8 103.4(17) . . ?
H4SA C4S H4SB 109.1 . . ?
Cl8 C4S H4SA 111.1 . . ?
Cl8 C4S H4SB 111.1 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.973
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_Mo2_NA
_database_code_depnum_ccdc_archive 'CCDC 1880602'
loop_
_audit_author_name
_audit_author_address
'Miao Meng'
;Jinan University, No.601, West Huangpu Avenue ,Guangzhou, Guangdong, China.
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H19 Mo N3 O4)'
_chemical_formula_sum            'C42 H38 Mo2 N6 O8'
_chemical_formula_weight         946.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1607(14)
_cell_length_b                   12.8866(16)
_cell_length_c                   13.6260(12)
_cell_angle_alpha                76.922(9)
_cell_angle_beta                 89.914(8)
_cell_angle_gamma                69.182(11)
_cell_volume                     1936.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3274
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3000
_cell_measurement_theta_min      4.9170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19483
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.234
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  89.00   0.50   20.00    --    0.00  38.00  60.00   50
  2  ω     23.00  89.00   0.50   20.00    --    0.00  77.00-180.00  132
  3  ω    -16.00  11.00   0.50   20.00    --    0.00  57.00  60.00   54
  4  ω    -17.00   8.00   0.50   20.00    --    0.00  38.00  60.00   50
  5  ω    -87.00 -31.00   0.50   20.00    --    0.00 -38.00-180.00  112
  6  ω    -27.00   8.00   0.50   20.00    --    0.00  77.00-180.00   70
  7  ω     54.00  81.00   0.50   20.00    --    0.00  57.00  60.00   54
  8  ω    -85.00 -15.00   0.50   20.00    --    0.00 -38.00  90.00  140
  9  ω     69.00 112.00   0.50   60.00    --   95.20 -30.00 -90.00   86
 10  ω     35.00 115.00   0.50   60.00    --   95.20 -45.00 -60.00  160
 11  ω     83.00 127.00   0.50   60.00    --   95.20 -82.00 -90.00   88
 12  ω     55.00 127.00   0.50   60.00    --   95.20 -82.00  60.00  144
 13  ω     82.00 120.00   0.50   60.00    --   95.20  77.00 150.00   76
 14  ω      7.00 117.00   0.50   60.00    --   95.20 -61.00-150.00  220
 15  ω     16.00  43.00   0.50   60.00    --   95.20 -82.00 -90.00   54
 16  ω     37.00 118.00   0.50   60.00    --   95.20 -61.00  60.00  162
 17  ω      7.00  40.00   0.50   60.00    --   95.20 -82.00  60.00   66
 18  ω     58.00 103.00   0.50   60.00    --   95.20 -82.00   0.00   90
 19  ω     77.00 184.00   0.50   60.00    --   95.20  45.00-150.00  214
 20  ω      7.00 112.00   0.50   60.00    --   95.20 -15.00-120.00  210
 21  ω     14.00 126.00   0.50   60.00    --   95.20 -82.00-150.00  224
 22  ω     84.00 109.00   0.50   60.00    --   95.20 -82.00 120.00   50
 23  ω     22.00  57.00   0.50   60.00    --   95.20 -82.00 150.00   70
 24  ω     97.00 185.00   0.50   60.00    --   95.20   0.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631677000
_diffrn_orient_matrix_UB_12      -0.0860502000
_diffrn_orient_matrix_UB_13      0.0105708000
_diffrn_orient_matrix_UB_21      -0.0897588000
_diffrn_orient_matrix_UB_22      0.0804987000
_diffrn_orient_matrix_UB_23      -0.0891975000
_diffrn_orient_matrix_UB_31      0.0803809000
_diffrn_orient_matrix_UB_32      -0.0590438000
_diffrn_orient_matrix_UB_33      -0.0742055000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4478
_reflns_number_total             7559
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         4.169
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+18.1775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C40(H40), C42(H42), C43(H43), C45(H45),
 C46(H46), C50(H50)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.52357(10) 0.01659(9) 0.42415(7) 0.0374(3) Uani 1 1 d . . . . .
Mo2 Mo 0.96883(10) 0.00524(9) 0.92541(7) 0.0380(3) Uani 1 1 d . . . . .
N1 N 0.4567(10) 0.1985(9) 0.4121(7) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.4023(9) 0.1621(9) 0.5743(7) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.9812(10) 0.1778(10) 1.0429(7) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.9133(10) 0.1889(9) 0.8829(7) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.9451(10) 0.0137(10) 0.7319(9) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.5265(10) 0.0780(10) 1.2246(8) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.4961(10) 0.5415(8) 0.0970(7) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.2047(10) 0.3428(9) 0.8982(7) 0.061(3) Uani 1 1 d . . . . .
O3 O 1.0071(12) 0.4354(11) 1.3157(8) 0.079(4) Uani 1 1 d . . . . .
O4 O 0.6912(11) 0.4679(9) 0.5049(7) 0.064(3) Uani 1 1 d . . . . .
O5 O 0.6889(7) 0.0188(7) 0.4682(6) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.6427(8) -0.0184(8) 0.6289(6) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.8578(7) 0.0185(8) 1.1223(6) 0.0376(19) Uani 1 1 d . . . . .
O8 O 0.7941(8) 0.0295(8) 0.9661(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.4111(12) 0.2350(12) 0.4913(9) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.3843 0.3143 0.4891 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9317(13) 0.2383(12) 0.9531(9) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.9085 0.3192 0.9379 0.054 Uiso 1 1 calc R . . . .
C3 C 0.7165(8) 0.0020(8) 0.5669(6) 0.0149(18) Uani 1 1 d . . . . .
C4 C 0.8143(15) 0.0294(14) 0.5964(11) 0.059(4) Uani 1 1 d . . . . .
C5 C 0.8700(15) 0.0883(13) 0.5282(11) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.8448 0.1116 0.4581 0.068 Uiso 1 1 calc R . . . .
C6 C 0.9631(17) 0.1126(14) 0.5639(11) 0.066(5) Uani 1 1 d . . . . .
H6 H 1.0022 0.1538 0.5198 0.079 Uiso 1 1 calc R . . . .
C7 C 0.9958(13) 0.0742(13) 0.6659(11) 0.050(3) Uani 1 1 d . . . . .
H7 H 1.0581 0.0914 0.6917 0.060 Uiso 1 1 calc R . . . .
C8 C 0.8556(12) -0.0066(12) 0.6959(9) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.8184 -0.0483 0.7416 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7792(11) 0.0247(10) 1.0588(9) 0.035(3) Uiso 1 1 d . . . A 1
C10 C 0.6540(13) 0.0634(12) 1.0876(9) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.4639(14) 0.2849(12) 0.3276(9) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.5727(14) 0.2800(14) 0.2948(11) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.6420 0.2170 0.3251 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5806(14) 0.3683(13) 0.2164(11) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.6554 0.3658 0.1942 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4800(15) 0.4581(12) 0.1720(10) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.3707(14) 0.4590(13) 0.1995(10) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.3010 0.5184 0.1649 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3630(15) 0.3714(13) 0.2793(10) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.2880 0.3723 0.2995 0.068 Uiso 1 1 calc R . . . .
C17 C 0.3974(15) 0.6290(12) 0.0436(11) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.4217 0.6751 -0.0135 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.3559 0.6775 0.0882 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.3448 0.5965 0.0184 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.6338(13) 0.0584(13) 1.1886(10) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.6997 0.0399 1.2354 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3533(13) 0.2103(11) 0.6573(9) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.4089(14) 0.2638(13) 0.7028(10) 0.055(4) Uani 1 1 d . . . . .
H22 H 0.4814 0.2685 0.6805 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3594(15) 0.3127(14) 0.7836(10) 0.057(4) Uani 1 1 d . . . . .
H23 H 0.3956 0.3547 0.8120 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2600(14) 0.2993(12) 0.8204(9) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.2063(14) 0.2407(13) 0.7771(11) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.1380 0.2295 0.8035 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2530(13) 0.1970(12) 0.6930(11) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.2146 0.1586 0.6618 0.060 Uiso 1 1 calc R . . . .
C27 C 0.2453(18) 0.4190(15) 0.9325(12) 0.072(5) Uani 1 1 d . . . . .
H27A H 0.2479 0.4789 0.8747 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.3247 0.3772 0.9670 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.1916 0.4539 0.9796 0.108 Uiso 1 1 calc GR . . . .
C30 C 0.4380(13) 0.1074(12) 1.1572(10) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.3622 0.1190 1.1813 0.056 Uiso 1 1 calc R . . . .
C31 C 0.9893(12) 0.2410(12) 1.1148(9) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.9130(14) 0.2473(12) 1.1943(10) 0.050(4) Uani 1 1 d . . . . .
H32 H 0.8586 0.2089 1.1998 0.060 Uiso 1 1 calc R . . . .
C33 C 0.9182(15) 0.3094(13) 1.2634(10) 0.054(4) Uani 1 1 d . . . . .
H33 H 0.8687 0.3120 1.3175 0.065 Uiso 1 1 calc R . . . .
C34 C 0.9966(16) 0.3692(15) 1.2542(11) 0.062(4) Uani 1 1 d . . . . .
C35 C 1.0719(18) 0.3610(19) 1.1780(13) 0.085(6) Uani 1 1 d . . . . .
H35 H 1.1273 0.3981 1.1733 0.102 Uiso 1 1 calc R . . . .
C36 C 1.0672(16) 0.2976(15) 1.1067(11) 0.066(5) Uani 1 1 d . . . . .
H36 H 1.1178 0.2941 1.0533 0.079 Uiso 1 1 calc R . . . .
C37 C 0.9189(17) 0.4597(15) 1.3870(12) 0.070(5) Uani 1 1 d . . . . .
H37A H 0.8408 0.4775 1.3536 0.105 Uiso 1 1 calc GR . . . .
H37B H 0.9194 0.5254 1.4117 0.105 Uiso 1 1 calc GR . . . .
H37C H 0.9366 0.3928 1.4441 0.105 Uiso 1 1 calc GR . . . .
C40 C 0.5555(13) 0.0987(12) 1.0185(10) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.5643 0.1058 0.9482 0.057 Uiso 1 1 calc R . . . .
C41 C 0.8572(13) 0.2607(13) 0.7867(10) 0.050(4) Uani 1 1 d . . . . .
C42 C 0.8886(13) 0.3512(12) 0.7339(10) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.9494 0.3679 0.7630 0.059 Uiso 1 1 calc R . . . .
C43 C 0.8328(15) 0.4169(13) 0.6399(10) 0.056(4) Uani 1 1 d . . . . .
H43 H 0.8568 0.4767 0.6045 0.067 Uiso 1 1 calc R . . . .
C44 C 0.7447(15) 0.3960(13) 0.5987(10) 0.056(4) Uani 1 1 d . . . . .
C45 C 0.7101(13) 0.3097(13) 0.6487(9) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.6487 0.2946 0.6187 0.060 Uiso 1 1 calc R . . . .
C46 C 0.7661(14) 0.2424(14) 0.7458(10) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.7396 0.1846 0.7818 0.067 Uiso 1 1 calc R . . . .
C47 C 0.6338(18) 0.4238(16) 0.4435(13) 0.077(5) Uani 1 1 d . . . . .
H47A H 0.6218 0.4694 0.3735 0.116 Uiso 1 1 calc GR . . . .
H47B H 0.5573 0.4274 0.4684 0.116 Uiso 1 1 calc GR . . . .
H47C H 0.6828 0.3441 0.4460 0.116 Uiso 1 1 calc GR . . . .
C50 C 0.4445(14) 0.1231(12) 1.0546(11) 0.051(3) Uani 1 1 d . . . . .
H50 H 0.3752 0.1498 1.0097 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.1342(18) 2_656 ?
Mo1 N1 2.157(10) . ?
Mo1 N2 2.149(10) 2_656 ?
Mo1 O5 2.110(8) . ?
Mo1 O6 2.139(9) 2_656 ?
Mo2 Mo2 2.1291(19) 2_757 ?
Mo2 N3 2.155(11) 2_757 ?
Mo2 N4 2.154(11) . ?
Mo2 O7 2.141(8) 2_757 ?
Mo2 O8 2.126(9) . ?
N1 C1 1.318(16) . ?
N1 C11 1.435(15) . ?
N2 Mo1 2.149(10) 2_656 ?
N2 C1 1.327(15) . ?
N2 C21 1.439(14) . ?
N3 Mo2 2.155(11) 2_757 ?
N3 C2 1.306(16) . ?
N3 C31 1.432(15) . ?
N4 C2 1.321(16) . ?
N4 C41 1.431(15) . ?
N5 C7 1.349(17) . ?
N5 C8 1.326(16) . ?
N6 C20 1.352(17) . ?
N6 C30 1.303(17) . ?
O1 C14 1.375(15) . ?
O1 C17 1.382(17) . ?
O2 C24 1.375(15) . ?
O2 C27 1.407(18) . ?
O3 C34 1.359(17) . ?
O3 C37 1.44(2) . ?
O4 C44 1.397(16) . ?
O4 C47 1.418(18) . ?
O5 C3 1.336(11) . ?
O6 Mo1 2.139(9) 2_656 ?
O6 C3 1.286(11) . ?
O7 Mo2 2.141(8) 2_757 ?
O7 C9 1.260(14) . ?
O8 C9 1.266(14) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.436(17) . ?
C4 C5 1.39(2) . ?
C4 C8 1.362(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.506(18) . ?
C10 C20 1.388(18) . ?
C10 C40 1.397(19) . ?
C11 C12 1.38(2) . ?
C11 C16 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.358(19) . ?
C21 C26 1.366(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 C25 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(19) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C50 1.373(18) . ?
C31 C32 1.423(19) . ?
C31 C36 1.377(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.42(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C50 1.39(2) . ?
C41 C42 1.400(19) . ?
C41 C46 1.357(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.35(2) . ?
C44 C45 1.37(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.425(18) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo1 N1 91.5(3) 2_656 . ?
Mo1 Mo1 N2 92.9(3) 2_656 2_656 ?
Mo1 Mo1 O6 89.6(2) 2_656 2_656 ?
N2 Mo1 N1 175.4(4) 2_656 . ?
O5 Mo1 Mo1 93.5(2) . 2_656 ?
O5 Mo1 N1 86.0(4) . . ?
O5 Mo1 N2 92.4(4) . 2_656 ?
O5 Mo1 O6 176.9(3) . 2_656 ?
O6 Mo1 N1 93.2(4) 2_656 . ?
O6 Mo1 N2 88.2(4) 2_656 2_656 ?
Mo2 Mo2 N3 91.3(3) 2_757 2_757 ?
Mo2 Mo2 N4 92.9(3) 2_757 . ?
Mo2 Mo2 O7 89.8(2) 2_757 2_757 ?
N4 Mo2 N3 175.8(4) . 2_757 ?
O7 Mo2 N3 87.4(4) 2_757 2_757 ?
O7 Mo2 N4 92.9(4) 2_757 . ?
O8 Mo2 Mo2 92.8(2) . 2_757 ?
O8 Mo2 N3 92.6(4) . 2_757 ?
O8 Mo2 N4 86.9(4) . . ?
O8 Mo2 O7 177.5(3) . 2_757 ?
C1 N1 Mo1 117.9(8) . . ?
C1 N1 C11 115.8(11) . . ?
C11 N1 Mo1 126.2(9) . . ?
C1 N2 Mo1 116.8(8) . 2_656 ?
C1 N2 C21 116.5(11) . . ?
C21 N2 Mo1 126.5(8) . 2_656 ?
C2 N3 Mo2 118.2(9) . 2_757 ?
C2 N3 C31 116.2(12) . . ?
C31 N3 Mo2 125.4(8) . 2_757 ?
C2 N4 Mo2 116.4(8) . . ?
C2 N4 C41 118.0(12) . . ?
C41 N4 Mo2 125.6(9) . . ?
C8 N5 C7 117.5(12) . . ?
C30 N6 C20 115.8(12) . . ?
C14 O1 C17 118.4(13) . . ?
C24 O2 C27 116.8(12) . . ?
C34 O3 C37 116.6(13) . . ?
C44 O4 C47 116.6(12) . . ?
C3 O5 Mo1 117.7(6) . . ?
C3 O6 Mo1 121.2(6) . 2_656 ?
C9 O7 Mo2 118.1(7) . 2_757 ?
C9 O8 Mo2 115.8(7) . . ?
N1 C1 N2 120.8(12) . . ?
N1 C1 H1 119.6 . . ?
N2 C1 H1 119.6 . . ?
N3 C2 N4 121.1(13) . . ?
N3 C2 H2 119.4 . . ?
N4 C2 H2 119.4 . . ?
O5 C3 C4 118.2(9) . . ?
O6 C3 O5 118.0(8) . . ?
O6 C3 C4 122.7(9) . . ?
C5 C4 C3 123.3(13) . . ?
C8 C4 C3 117.8(13) . . ?
C8 C4 C5 118.9(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(14) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(13) . . ?
C7 C6 H6 121.6 . . ?
N5 C7 C6 124.3(13) . . ?
N5 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N5 C8 C4 123.2(13) . . ?
N5 C8 H8 118.4 . . ?
C4 C8 H8 118.4 . . ?
O7 C9 O8 123.2(11) . . ?
O7 C9 C10 116.8(11) . . ?
O8 C9 C10 117.4(11) . . ?
C20 C10 C9 119.2(12) . . ?
C20 C10 C40 117.3(13) . . ?
C40 C10 C9 123.4(11) . . ?
C12 C11 N1 119.7(13) . . ?
C16 C11 N1 120.1(13) . . ?
C16 C11 C12 120.1(13) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(15) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(14) . . ?
C14 C13 H13 120.1 . . ?
O1 C14 C15 123.5(14) . . ?
C13 C14 O1 115.9(14) . . ?
C13 C14 C15 120.5(13) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(14) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.0(14) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C20 C10 124.2(13) . . ?
N6 C20 H20 117.9 . . ?
C10 C20 H20 117.9 . . ?
C22 C21 N2 120.6(12) . . ?
C22 C21 C26 120.1(13) . . ?
C26 C21 N2 119.2(12) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(14) . . ?
C24 C23 H23 120.1 . . ?
O2 C24 C25 115.5(13) . . ?
C23 C24 O2 124.8(13) . . ?
C23 C24 C25 119.7(13) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(13) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.7(13) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C30 H30 117.1 . . ?
N6 C30 C50 125.9(14) . . ?
C50 C30 H30 117.1 . . ?
C32 C31 N3 119.0(12) . . ?
C36 C31 N3 121.2(12) . . ?
C36 C31 C32 119.9(12) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(13) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(13) . . ?
C34 C33 H33 119.7 . . ?
O3 C34 C33 125.7(14) . . ?
O3 C34 C35 115.0(15) . . ?
C35 C34 C33 119.3(14) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(15) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.9(14) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C40 H40 120.7 . . ?
C50 C40 C10 118.6(12) . . ?
C50 C40 H40 120.7 . . ?
C42 C41 N4 123.6(12) . . ?
C46 C41 N4 118.2(12) . . ?
C46 C41 C42 118.2(13) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(13) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(13) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 O4 116.4(13) . . ?
C43 C44 C45 120.4(13) . . ?
C45 C44 O4 123.2(14) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(13) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.0(14) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C50 C40 117.9(14) . . ?
C30 C50 H50 121.0 . . ?
C40 C50 H50 121.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.739
