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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1545410'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H48 Mo8 N8 O26, 4(H2 O)'
_chemical_formula_sum            'C56 H56 Mo8 N8 O30'
_chemical_formula_weight         2088.60
_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 0.0033 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'

_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                   10.946(2)
_cell_length_b                   22.138(4)
_cell_length_c                   14.603(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90
_cell_volume                     3330.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'antique white'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5273
_reflns_number_total             6574
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+12.4589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0692
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 H1WA-H1WB
 1.34 with sigma of 0.02
 O1W-H1WB
 0.85 with sigma of 0.01
 O1W-H1WA
 0.85 with sigma of 0.01
 O2W-H2WA
 0.85 with sigma of 0.01
 H1WB-H2WA
 2.5 with sigma of 0.02
 H2WB-O2W
 0.85 with sigma of 0.02
3.a Riding coordinates:
 O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_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 0.35251(4) 0.39998(2) 0.53604(3) 0.02435(10) Uani 1 1 d . . . . .
Mo2 Mo 0.35793(4) 0.40060(2) 0.31391(3) 0.02324(9) Uani 1 1 d . . . . .
Mo3 Mo 0.36489(4) 0.53910(2) 0.43138(3) 0.02029(9) Uani 1 1 d . . . . .
Mo4 Mo 0.43980(4) 0.52096(2) 0.22581(3) 0.02799(10) Uani 1 1 d . . . . .
O1 O 0.4849(3) 0.44163(14) 0.2667(2) 0.0300(7) Uani 1 1 d . . . . .
O2 O 0.4763(3) 0.44335(12) 0.4619(2) 0.0198(6) Uani 1 1 d . . . . .
O3 O 0.3064(3) 0.50006(14) 0.3090(2) 0.0257(7) Uani 1 1 d . . . . .
O4 O 0.2582(3) 0.39342(14) 0.3986(2) 0.0258(7) Uani 1 1 d . . . . .
O5 O 0.2353(3) 0.38701(15) 0.2079(2) 0.0366(8) Uani 1 1 d . . . . .
O6 O 0.4425(3) 0.33445(14) 0.3406(2) 0.0337(8) Uani 1 1 d . . . . .
O7 O 0.2796(3) 0.50084(14) 0.4956(2) 0.0262(7) Uani 1 1 d . . . . .
O8 O 0.4858(3) 0.44233(13) 0.6344(2) 0.0251(7) Uani 1 1 d . . . . .
O9 O 0.3179(4) 0.51199(16) 0.1164(2) 0.0453(9) Uani 1 1 d . . . . .
N1 N 0.3581(4) 0.61716(17) 0.2077(3) 0.0303(9) Uani 1 1 d . . . . .
O10 O 0.4202(4) 0.33011(15) 0.5543(3) 0.0415(9) Uani 1 1 d . . . . .
O11 O 0.2926(3) 0.60761(14) 0.4080(2) 0.0344(8) Uani 1 1 d . . . . .
N2 N 0.0891(4) 0.91026(18) 0.1403(3) 0.0332(9) Uani 1 1 d . . . . .
N3 N 0.3089(4) 1.12114(19) 0.5162(3) 0.0359(10) Uani 1 1 d . . . . .
C1 C 0.3447(6) 1.1740(2) 0.5606(4) 0.0449(14) Uani 1 1 d . . . . .
H1 H 0.285436 1.196869 0.578725 0.054 Uiso 1 1 calc R . . . .
C2 C 0.5588(5) 1.1620(2) 0.5526(3) 0.0360(12) Uani 1 1 d . . . . .
C3 C 0.1964(4) 0.7954(2) 0.1662(3) 0.0288(10) Uani 1 1 d . . . . .
C4 C 0.0561(5) 1.0054(2) 0.2202(3) 0.0302(11) Uani 1 1 d . . . . .
C5 C 0.3957(6) 1.0861(2) 0.4934(4) 0.0439(13) Uani 1 1 d . . . . .
H5 H 0.370488 1.048408 0.465243 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4685(6) 1.1946(2) 0.5797(4) 0.0461(14) Uani 1 1 d . . . . .
H6 H 0.492678 1.231329 0.611516 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1707(5) 1.1012(3) 0.4916(4) 0.0426(13) Uani 1 1 d . . . . .
H7A H 0.116277 1.136247 0.488832 0.051 Uiso 1 1 calc R . . . .
H7B H 0.163565 1.074693 0.542420 0.051 Uiso 1 1 calc R . . . .
C8 C 0.1235(5) 1.0686(2) 0.3952(3) 0.0361(12) Uani 1 1 d . . . . .
C9 C 0.2692(5) 0.8465(2) 0.1656(4) 0.0437(14) Uani 1 1 d . . . . .
H9 H 0.357009 0.842395 0.174376 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2149(5) 0.9031(2) 0.1524(4) 0.0424(13) Uani 1 1 d . . . . .
H10 H 0.265814 0.936678 0.151876 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5199(5) 1.1055(2) 0.5114(4) 0.0424(13) Uani 1 1 d . . . . .
H11 H 0.578866 1.080842 0.496010 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0728(6) 1.0114(3) 0.3877(4) 0.0480(15) Uani 1 1 d . . . . .
H12 H 0.063325 0.992999 0.442186 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6894(5) 1.1864(2) 0.5659(4) 0.0378(12) Uani 1 1 d . . . . .
C14 C 0.0301(5) 0.9718(2) 0.1259(4) 0.0392(12) Uani 1 1 d . . . . .
H14A H -0.062999 0.968202 0.093750 0.047 Uiso 1 1 calc R . . . .
H14B H 0.064578 0.994852 0.083717 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7138(6) 1.2479(2) 0.5688(4) 0.0466(14) Uani 1 1 d . . . . .
H15 H 0.646993 1.275349 0.562011 0.056 Uiso 1 1 calc R . . . .
N4 N 0.9383(5) 1.2327(2) 0.5934(4) 0.0544(13) Uani 1 1 d . . . . .
C16 C 0.8365(6) 1.2681(3) 0.5817(4) 0.0517(15) Uani 1 1 d . . . . .
H16 H 0.849477 1.309637 0.582294 0.062 Uiso 1 1 calc R . . . .
C17 C 0.0163(5) 0.8620(3) 0.1417(5) 0.0505(15) Uani 1 1 d . . . . .
H17 H -0.071012 0.867125 0.133840 0.061 Uiso 1 1 calc R . . . .
C18 C 0.9152(6) 1.1728(3) 0.5904(5) 0.0565(16) Uani 1 1 d . . . . .
H18 H 0.984423 1.146664 0.598050 0.068 Uiso 1 1 calc R . . . .
C19 C 0.0682(5) 0.8051(3) 0.1545(5) 0.0492(15) Uani 1 1 d . . . . .
H19 H 0.015432 0.772346 0.155364 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7942(6) 1.1482(3) 0.5767(4) 0.0499(15) Uani 1 1 d . . . . .
H20 H 0.783046 1.106508 0.574670 0.060 Uiso 1 1 calc R . . . .
C21 C 0.0354(6) 0.9807(3) 0.2996(4) 0.0512(15) Uani 1 1 d . . . . .
H21 H -0.003933 0.942999 0.294517 0.061 Uiso 1 1 calc R . . . .
C22 C 0.0978(6) 1.0640(3) 0.2260(4) 0.0541(16) Uani 1 1 d . . . . .
H22 H 0.104870 1.082595 0.170875 0.065 Uiso 1 1 calc R . . . .
C23 C 0.1297(7) 1.0961(3) 0.3123(4) 0.0578(17) Uani 1 1 d . . . . .
H23 H 0.155211 1.136296 0.314305 0.069 Uiso 1 1 calc R . . . .
O12 O 0.2246(3) 0.39439(17) 0.5779(3) 0.0447(9) Uani 1 1 d . . . . .
O13 O 0.5694(4) 0.54464(17) 0.1956(3) 0.0455(9) Uani 1 1 d . . . . .
C24 C 0.2525(4) 0.7339(2) 0.1803(3) 0.0293(10) Uani 1 1 d . . . . .
C25 C 0.3827(5) 0.7235(2) 0.1943(4) 0.0334(11) Uani 1 1 d . . . . .
H25 H 0.437108 0.755679 0.194059 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1776(5) 0.6828(2) 0.1804(4) 0.0389(13) Uani 1 1 d . . . . .
H26 H 0.089713 0.687056 0.171187 0.047 Uiso 1 1 calc R . . . .
C27 C 0.2327(5) 0.6263(2) 0.1939(4) 0.0395(13) Uani 1 1 d . . . . .
H27 H 0.180503 0.593107 0.193446 0.047 Uiso 1 1 calc R . . . .
C28 C 0.4316(5) 0.6653(2) 0.2085(4) 0.0346(11) Uani 1 1 d . . . . .
H28 H 0.519503 0.659602 0.219168 0.041 Uiso 1 1 calc R . . . .
O1W O 0.2032(5) 0.2262(2) 0.1601(4) 0.0830(16) Uani 1 1 d D . . . .
H1WA H 0.210(6) 0.195(2) 0.128(5) 0.125 Uiso 1 1 d DR . . . .
H1WB H 0.124(3) 0.237(4) 0.1341(17) 0.125 Uiso 1 1 d DR . . . .
O2W O 0.2266(6) 0.2431(2) 0.3615(4) 0.1020(19) Uani 1 1 d D . . . .
H2WA H 0.247690 0.232189 0.312675 0.153 Uiso 1 1 d DR . . . .
H2WB H 0.245770 0.281419 0.368635 1.2(5) Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 2.219(3) . ?
Mo1 O4 1.927(3) . ?
Mo1 O7 2.377(3) . ?
Mo1 O8 1.911(3) . ?
Mo1 O10 1.697(3) . ?
Mo1 O12 1.711(3) . ?
Mo2 O1 1.970(3) . ?
Mo2 O2 2.313(3) . ?
Mo2 O3 2.268(3) . ?
Mo2 O4 1.913(3) . ?
Mo2 O5 1.698(3) . ?
Mo2 O6 1.706(3) . ?
Mo3 O2 2.411(3) . ?
Mo3 O2 1.941(3) 3_666 ?
Mo3 O3 1.891(3) . ?
Mo3 O7 1.750(3) . ?
Mo3 O8 2.196(3) 3_666 ?
Mo3 O11 1.691(3) . ?
Mo4 O1 1.867(3) . ?
Mo4 O3 2.241(3) . ?
Mo4 O8 2.090(3) 3_666 ?
Mo4 O9 1.712(3) . ?
Mo4 N1 2.290(4) . ?
Mo4 O13 1.705(3) . ?
O2 Mo3 1.941(3) 3_666 ?
O8 Mo3 2.196(3) 3_666 ?
O8 Mo4 2.090(3) 3_666 ?
N1 C27 1.334(6) . ?
N1 C28 1.333(6) . ?
N2 C10 1.338(6) . ?
N2 C14 1.492(6) . ?
N2 C17 1.338(7) . ?
N3 C1 1.330(7) . ?
N3 C5 1.352(6) . ?
N3 C7 1.498(6) . ?
C1 C6 1.366(8) . ?
C2 C6 1.385(7) . ?
C2 C11 1.390(7) . ?
C2 C13 1.478(7) . ?
C3 C9 1.387(7) . ?
C3 C19 1.373(7) . ?
C3 C24 1.478(7) . ?
C4 C14 1.505(7) . ?
C4 C21 1.369(7) . ?
C4 C22 1.367(7) . ?
C5 C11 1.364(8) . ?
C7 C8 1.510(7) . ?
C8 C12 1.371(7) . ?
C8 C23 1.378(7) . ?
C9 C10 1.372(7) . ?
C12 C21 1.389(8) . ?
C13 C15 1.386(7) . ?
C13 C20 1.391(7) . ?
C15 C16 1.366(8) . ?
N4 C16 1.325(7) . ?
N4 C18 1.347(8) . ?
C17 C19 1.367(8) . ?
C18 C20 1.383(8) . ?
C22 C23 1.386(8) . ?
C24 C25 1.388(6) . ?
C24 C26 1.398(7) . ?
C25 C28 1.382(7) . ?
C26 C27 1.373(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
O2 Mo1 O7 71.44(10) . . ?
O4 Mo1 O2 74.03(11) . . ?
O4 Mo1 O7 78.20(12) . . ?
O8 Mo1 O2 73.58(11) . . ?
O8 Mo1 O4 145.43(12) . . ?
O8 Mo1 O7 80.36(12) . . ?
O10 Mo1 O2 99.49(14) . . ?
O10 Mo1 O4 98.44(15) . . ?
O10 Mo1 O7 170.85(14) . . ?
O10 Mo1 O8 98.47(15) . . ?
O10 Mo1 O12 104.17(18) . . ?
O12 Mo1 O2 156.07(15) . . ?
O12 Mo1 O4 98.70(15) . . ?
O12 Mo1 O7 84.83(15) . . ?
O12 Mo1 O8 106.04(15) . . ?
O1 Mo2 O2 84.26(11) . . ?
O1 Mo2 O3 74.86(12) . . ?
O3 Mo2 O2 71.76(10) . . ?
O4 Mo2 O1 152.77(13) . . ?
O4 Mo2 O2 72.07(11) . . ?
O4 Mo2 O3 84.89(12) . . ?
O5 Mo2 O1 101.32(15) . . ?
O5 Mo2 O2 160.83(13) . . ?
O5 Mo2 O3 91.83(14) . . ?
O5 Mo2 O4 97.26(14) . . ?
O5 Mo2 O6 104.87(16) . . ?
O6 Mo2 O1 94.76(14) . . ?
O6 Mo2 O2 92.79(14) . . ?
O6 Mo2 O3 161.92(13) . . ?
O6 Mo2 O4 99.53(14) . . ?
O2 Mo3 O2 76.58(12) 3_666 . ?
O2 Mo3 O8 73.56(11) 3_666 3_666 ?
O3 Mo3 O2 76.18(11) . . ?
O3 Mo3 O2 140.80(12) . 3_666 ?
O3 Mo3 O8 74.72(12) . 3_666 ?
O7 Mo3 O2 99.30(13) . 3_666 ?
O7 Mo3 O2 78.67(12) . . ?
O7 Mo3 O3 102.36(14) . . ?
O7 Mo3 O8 159.38(13) . 3_666 ?
O8 Mo3 O2 80.83(10) 3_666 . ?
O11 Mo3 O2 102.34(14) . 3_666 ?
O11 Mo3 O2 177.15(14) . . ?
O11 Mo3 O3 103.48(14) . . ?
O11 Mo3 O7 104.14(15) . . ?
O11 Mo3 O8 96.34(14) . 3_666 ?
O1 Mo4 O3 77.47(12) . . ?
O1 Mo4 O8 94.59(13) . 3_666 ?
O1 Mo4 N1 164.28(13) . . ?
O3 Mo4 N1 87.39(12) . . ?
O8 Mo4 O3 70.16(11) 3_666 . ?
O8 Mo4 N1 76.07(13) 3_666 . ?
O9 Mo4 O1 103.16(16) . . ?
O9 Mo4 O3 92.13(15) . . ?
O9 Mo4 O8 151.66(15) . 3_666 ?
O9 Mo4 N1 81.33(15) . . ?
O13 Mo4 O1 102.62(16) . . ?
O13 Mo4 O3 162.90(15) . . ?
O13 Mo4 O8 92.88(15) . 3_666 ?
O13 Mo4 O9 104.36(18) . . ?
O13 Mo4 N1 90.61(16) . . ?
Mo4 O1 Mo2 113.80(15) . . ?
Mo1 O2 Mo2 92.13(10) . . ?
Mo1 O2 Mo3 96.69(10) . . ?
Mo2 O2 Mo3 95.65(10) . . ?
Mo3 O2 Mo1 102.92(12) 3_666 . ?
Mo3 O2 Mo2 153.96(14) 3_666 . ?
Mo3 O2 Mo3 103.42(12) 3_666 . ?
Mo3 O3 Mo2 114.39(14) . . ?
Mo3 O3 Mo4 110.10(14) . . ?
Mo4 O3 Mo2 90.98(11) . . ?
Mo2 O4 Mo1 116.41(15) . . ?
Mo3 O7 Mo1 113.11(14) . . ?
Mo1 O8 Mo3 104.78(13) . 3_666 ?
Mo1 O8 Mo4 150.58(16) . 3_666 ?
Mo4 O8 Mo3 104.64(12) 3_666 3_666 ?
C27 N1 Mo4 120.0(3) . . ?
C28 N1 Mo4 122.2(3) . . ?
C28 N1 C27 117.8(4) . . ?
C10 N2 C14 120.2(4) . . ?
C17 N2 C10 119.7(4) . . ?
C17 N2 C14 120.0(4) . . ?
C1 N3 C5 120.6(5) . . ?
C1 N3 C7 118.8(4) . . ?
C5 N3 C7 120.6(4) . . ?
N3 C1 C6 120.1(5) . . ?
C6 C2 C11 116.6(5) . . ?
C6 C2 C13 121.6(5) . . ?
C11 C2 C13 121.9(5) . . ?
C9 C3 C24 122.7(4) . . ?
C19 C3 C9 115.9(5) . . ?
C19 C3 C24 121.4(4) . . ?
C21 C4 C14 122.8(5) . . ?
C22 C4 C14 118.8(4) . . ?
C22 C4 C21 118.3(5) . . ?
N3 C5 C11 120.6(5) . . ?
C1 C6 C2 121.5(5) . . ?
N3 C7 C8 111.3(4) . . ?
C12 C8 C7 121.2(5) . . ?
C12 C8 C23 118.5(5) . . ?
C23 C8 C7 120.3(5) . . ?
C10 C9 C3 121.6(5) . . ?
N2 C10 C9 120.3(5) . . ?
C5 C11 C2 120.5(5) . . ?
C8 C12 C21 120.7(5) . . ?
C15 C13 C2 122.1(5) . . ?
C15 C13 C20 116.8(5) . . ?
C20 C13 C2 121.1(5) . . ?
N2 C14 C4 112.6(4) . . ?
C16 C15 C13 119.7(6) . . ?
C16 N4 C18 116.0(5) . . ?
N4 C16 C15 124.6(6) . . ?
N2 C17 C19 121.0(5) . . ?
N4 C18 C20 123.5(6) . . ?
C17 C19 C3 121.5(5) . . ?
C18 C20 C13 119.3(6) . . ?
C4 C21 C12 120.5(5) . . ?
C4 C22 C23 121.2(5) . . ?
C8 C23 C22 120.0(5) . . ?
C25 C24 C3 122.1(4) . . ?
C25 C24 C26 116.0(5) . . ?
C26 C24 C3 121.9(4) . . ?
C28 C25 C24 120.2(5) . . ?
C27 C26 C24 120.5(5) . . ?
N1 C27 C26 122.7(5) . . ?
N1 C28 C25 122.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1554658'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H44 Mo8 N8 O28'
_chemical_formula_sum            'C44 H44 Mo8 N8 O28'
_chemical_formula_weight         1900.39

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6571(6)
_cell_length_b                   11.0273(6)
_cell_length_c                   13.8362(7)
_cell_angle_alpha                73.772(2)
_cell_angle_beta                 75.933(2)
_cell_angle_gamma                64.238(2)
_cell_volume                     1392.09(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23934
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.76
_reflns_number_total             5298
_reflns_number_gt                4501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+2.0985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5298
_refine_ls_number_parameters     403
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.66052(3) 0.68756(3) 0.14516(2) 0.01707(8) Uani 1 1 d . . .
Mo2 Mo 0.36132(3) 0.97559(3) 0.08552(2) 0.01370(7) Uani 1 1 d . . .
Mo3 Mo 0.52869(3) 0.93621(3) 0.28234(2) 0.01679(8) Uani 1 1 d . . .
Mo4 Mo 0.56743(3) 0.75116(3) -0.07709(2) 0.01431(7) Uani 1 1 d . . .
O1 O 0.7336(3) 0.6626(3) -0.13065(18) 0.0242(6) Uani 1 1 d . . .
O2 O 0.4475(2) 0.8293(2) 0.18561(17) 0.0196(5) Uani 1 1 d . . .
O3 O 0.5719(2) 0.6461(2) 0.05585(17) 0.0180(5) Uani 1 1 d . . .
O4 O 0.4636(3) 0.7076(3) -0.12543(19) 0.0279(6) Uani 1 1 d . . .
O5 O 0.3457(2) 0.8938(2) 0.00047(18) 0.0205(5) Uani 1 1 d . . .
O6 O 0.1948(3) 1.0505(3) 0.14229(19) 0.0268(6) Uani 1 1 d . . .
O7 O 0.5448(3) 0.9341(2) -0.16545(17) 0.0203(5) Uani 1 1 d . . .
O8 O 0.8305(3) 0.6300(2) 0.08470(19) 0.0253(6) Uani 1 1 d . . .
O9 O 0.5972(3) 1.0268(3) 0.31957(19) 0.0279(6) Uani 1 1 d . . .
O10 O 0.6855(2) 0.8027(2) 0.21637(17) 0.0200(5) Uani 1 1 d . . .
O11 O 0.6557(3) 0.5556(3) 0.2434(2) 0.0323(6) Uani 1 1 d . . .
O12 O 0.3788(3) 0.9412(3) 0.36468(18) 0.0305(6) Uani 1 1 d . . .
N1 N 0.6217(3) 0.7606(3) 0.4250(2) 0.0243(7) Uani 1 1 d . . .
N2 N 0.8749(3) 0.3065(3) 1.1460(2) 0.0202(6) Uani 1 1 d . . .
C1 C 0.9844(4) 0.3164(4) 1.1678(3) 0.0226(8) Uani 1 1 d . . .
H1 H 1.0431 0.3487 1.1159 0.027 Uiso 1 1 calc R . .
C2 C 0.9541(4) 0.1905(4) 1.4514(3) 0.0222(8) Uani 1 1 d . . .
C3 C 0.9266(4) 0.2291(3) 1.3443(3) 0.0204(8) Uani 1 1 d . . .
C4 C 1.0117(4) 0.2795(4) 1.2658(3) 0.0237(8) Uani 1 1 d . . .
H4 H 1.0879 0.2883 1.2801 0.028 Uiso 1 1 calc R . .
C5 C 0.8410(4) 0.3586(4) 1.0408(3) 0.0265(9) Uani 1 1 d . . .
H5A H 0.8806 0.4264 1.0065 0.032 Uiso 1 1 calc R . .
H5B H 0.7396 0.4039 1.0430 0.032 Uiso 1 1 calc R . .
N3 N 0.8562(3) 0.3178(3) 0.8777(2) 0.0198(6) Uani 1 1 d . . .
C6 C 0.7218(4) 0.3617(4) 0.8650(3) 0.0242(8) Uani 1 1 d . . .
H6 H 0.6593 0.3370 0.9181 0.029 Uiso 1 1 calc R . .
C7 C 0.8159(4) 0.2164(4) 1.3183(3) 0.0259(8) Uani 1 1 d . . .
H7 H 0.7579 0.1810 1.3683 0.031 Uiso 1 1 calc R . .
C8 C 0.8964(4) 0.2467(4) 0.9802(3) 0.0243(8) Uani 1 1 d . . .
H8A H 0.9978 0.1998 0.9766 0.029 Uiso 1 1 calc R . .
H8B H 0.8544 0.1800 1.0108 0.029 Uiso 1 1 calc R . .
C9 C 0.5582(4) 0.7869(4) 0.5179(3) 0.0334(10) Uani 1 1 d . . .
H9 H 0.4810 0.8695 0.5224 0.040 Uiso 1 1 calc R . .
C10 C 0.7179(4) 0.5749(4) 0.6012(3) 0.0223(8) Uani 1 1 d . . .
C11 C 0.7322(4) 0.6423(4) 0.4205(3) 0.0261(8) Uani 1 1 d . . .
H11 H 0.7766 0.6217 0.3569 0.031 Uiso 1 1 calc R . .
C12 C 0.7913(4) 0.2559(4) 1.2191(3) 0.0277(9) Uani 1 1 d . . .
H12 H 0.7163 0.2476 1.2024 0.033 Uiso 1 1 calc R . .
C13 C 0.6016(4) 0.6978(4) 0.6066(3) 0.0326(10) Uani 1 1 d . . .
H13 H 0.5538 0.7196 0.6693 0.039 Uiso 1 1 calc R . .
C14 C 0.7841(4) 0.5482(4) 0.5061(3) 0.0272(9) Uani 1 1 d . . .
H14 H 0.8631 0.4676 0.4995 0.033 Uiso 1 1 calc R . .
C15 C 0.9501(4) 0.3478(4) 0.8017(3) 0.0265(8) Uani 1 1 d . . .
H15 H 1.0439 0.3150 0.8105 0.032 Uiso 1 1 calc R . .
N4 N 1.0035(5) 0.1194(4) 1.6536(3) 0.0437(10) Uani 1 1 d . . .
C16 C 1.0859(4) 0.1568(4) 1.4743(3) 0.0322(9) Uani 1 1 d . . .
H16 H 1.1606 0.1564 1.4228 0.039 Uiso 1 1 calc R . .
C17 C 0.8484(5) 0.1864(4) 1.5328(3) 0.0333(9) Uani 1 1 d . . .
H17 H 0.7579 0.2084 1.5211 0.040 Uiso 1 1 calc R . .
C18 C 1.1049(5) 0.1234(5) 1.5760(3) 0.0428(11) Uani 1 1 d . . .
H18 H 1.1936 0.1026 1.5905 0.051 Uiso 1 1 calc R . .
C19 C 0.7670(4) 0.4801(4) 0.6967(3) 0.0220(8) Uani 1 1 d . . .
O13 O 0.3960(2) 1.1289(2) -0.00929(16) 0.0142(5) Uani 1 1 d . . .
C20 C 0.6743(4) 0.4423(4) 0.7755(3) 0.0240(8) Uani 1 1 d . . .
H20 H 0.5807 0.4714 0.7677 0.029 Uiso 1 1 calc R . .
C21 C 0.9063(4) 0.4276(4) 0.7105(3) 0.0277(9) Uani 1 1 d . . .
H21 H 0.9718 0.4466 0.6572 0.033 Uiso 1 1 calc R . .
O1W O 0.1026(4) 0.0223(4) 0.8530(2) 0.0550(9) Uani 1 1 d D . .
C22 C 0.8789(5) 0.1495(5) 1.6305(3) 0.0419(11) Uani 1 1 d . . .
H22 H 0.8072 0.1456 1.6837 0.050 Uiso 1 1 calc R . .
H1WA H 0.062(5) 0.043(5) 0.801(2) 0.063 Uiso 1 1 d D . .
H1WB H 0.165(4) 0.055(5) 0.832(3) 0.063 Uiso 1 1 d 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 O11 1.701(2) . ?
Mo1 O8 1.716(2) . ?
Mo1 O10 1.943(2) . ?
Mo1 O3 1.971(2) . ?
Mo1 O2 2.167(2) . ?
Mo1 O13 2.315(2) 2_675 ?
Mo2 O6 1.691(2) . ?
Mo2 O5 1.745(2) . ?
Mo2 O2 1.856(2) . ?
Mo2 O13 1.946(2) . ?
Mo2 O7 2.288(2) 2_675 ?
Mo2 O13 2.427(2) 2_675 ?
Mo3 O9 1.703(3) . ?
Mo3 O12 1.710(2) . ?
Mo3 O7 1.904(2) 2_675 ?
Mo3 O10 1.914(2) . ?
Mo3 N1 2.403(3) . ?
Mo3 O2 2.503(2) . ?
Mo4 O1 1.704(2) . ?
Mo4 O4 1.704(2) . ?
Mo4 O3 1.879(2) . ?
Mo4 O7 1.991(2) . ?
Mo4 O13 2.210(2) 2_675 ?
Mo4 O5 2.385(2) . ?
O7 Mo3 1.904(2) 2_675 ?
O7 Mo2 2.288(2) 2_675 ?
N1 C11 1.329(5) . ?
N1 C9 1.345(4) . ?
N2 C1 1.328(5) . ?
N2 C12 1.345(5) . ?
N2 C5 1.479(4) . ?
C1 C4 1.368(5) . ?
C2 C16 1.381(5) . ?
C2 C17 1.393(5) . ?
C2 C3 1.488(5) . ?
C3 C7 1.385(5) . ?
C3 C4 1.390(5) . ?
C5 C8 1.509(5) . ?
N3 C6 1.337(5) . ?
N3 C15 1.342(4) . ?
N3 C8 1.480(4) . ?
C6 C20 1.371(5) . ?
C7 C12 1.371(5) . ?
C9 C13 1.375(5) . ?
C10 C14 1.379(5) . ?
C10 C13 1.389(5) . ?
C10 C19 1.483(5) . ?
C11 C14 1.385(5) . ?
C15 C21 1.375(5) . ?
N4 C22 1.318(6) . ?
N4 C18 1.332(6) . ?
C16 C18 1.392(6) . ?
C17 C22 1.376(6) . ?
C19 C21 1.381(5) . ?
C19 C20 1.384(5) . ?
O13 Mo4 2.210(2) 2_675 ?
O13 Mo1 2.315(2) 2_675 ?
O13 Mo2 2.427(2) 2_675 ?

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
O11 Mo1 O8 104.50(13) . . ?
O11 Mo1 O10 99.77(11) . . ?
O8 Mo1 O10 95.40(11) . . ?
O11 Mo1 O3 95.58(11) . . ?
O8 Mo1 O3 98.72(11) . . ?
O10 Mo1 O3 155.82(10) . . ?
O11 Mo1 O2 96.01(11) . . ?
O8 Mo1 O2 159.02(10) . . ?
O10 Mo1 O2 76.53(9) . . ?
O3 Mo1 O2 83.41(9) . . ?
O11 Mo1 O13 163.54(11) . 2_675 ?
O8 Mo1 O13 88.39(10) . 2_675 ?
O10 Mo1 O13 88.95(9) . 2_675 ?
O3 Mo1 O13 72.00(8) . 2_675 ?
O2 Mo1 O13 72.32(8) . 2_675 ?
O6 Mo2 O5 104.35(12) . . ?
O6 Mo2 O2 103.95(11) . . ?
O5 Mo2 O2 102.61(11) . . ?
O6 Mo2 O13 103.31(11) . . ?
O5 Mo2 O13 99.99(10) . . ?
O2 Mo2 O13 138.68(10) . . ?
O6 Mo2 O7 94.54(11) . 2_675 ?
O5 Mo2 O7 160.68(10) . 2_675 ?
O2 Mo2 O7 76.26(9) . 2_675 ?
O13 Mo2 O7 71.17(9) . 2_675 ?
O6 Mo2 O13 177.46(11) . 2_675 ?
O5 Mo2 O13 78.17(9) . 2_675 ?
O2 Mo2 O13 75.02(9) . 2_675 ?
O13 Mo2 O13 76.39(9) . 2_675 ?
O7 Mo2 O13 82.98(8) 2_675 2_675 ?
O9 Mo3 O12 107.41(13) . . ?
O9 Mo3 O7 98.77(11) . 2_675 ?
O12 Mo3 O7 102.10(11) . 2_675 ?
O9 Mo3 O10 105.70(12) . . ?
O12 Mo3 O10 136.98(12) . . ?
O7 Mo3 O10 99.17(10) 2_675 . ?
O9 Mo3 N1 84.84(11) . . ?
O12 Mo3 N1 78.07(11) . . ?
O7 Mo3 N1 176.10(10) 2_675 . ?
O10 Mo3 N1 78.35(10) . . ?
O9 Mo3 O2 166.16(10) . . ?
O12 Mo3 O2 83.65(11) . . ?
O7 Mo3 O2 70.21(9) 2_675 . ?
O10 Mo3 O2 69.10(9) . . ?
N1 Mo3 O2 106.00(9) . . ?
O1 Mo4 O4 103.98(12) . . ?
O1 Mo4 O3 99.68(11) . . ?
O4 Mo4 O3 102.85(11) . . ?
O1 Mo4 O7 96.81(11) . . ?
O4 Mo4 O7 101.05(11) . . ?
O3 Mo4 O7 146.59(10) . . ?
O1 Mo4 O13 102.12(10) . 2_675 ?
O4 Mo4 O13 153.65(11) . 2_675 ?
O3 Mo4 O13 76.11(9) . 2_675 ?
O7 Mo4 O13 72.11(9) . 2_675 ?
O1 Mo4 O5 173.02(10) . . ?
O4 Mo4 O5 82.43(11) . . ?
O3 Mo4 O5 81.29(9) . . ?
O7 Mo4 O5 79.07(9) . . ?
O13 Mo4 O5 71.33(8) 2_675 . ?
Mo2 O2 Mo1 118.21(11) . . ?
Mo2 O2 Mo3 103.08(10) . . ?
Mo1 O2 Mo3 92.10(9) . . ?
Mo4 O3 Mo1 115.48(11) . . ?
Mo2 O5 Mo4 113.07(11) . . ?
Mo3 O7 Mo4 145.97(13) 2_675 . ?
Mo3 O7 Mo2 109.83(10) 2_675 2_675 ?
Mo4 O7 Mo2 104.10(10) . 2_675 ?
Mo3 O10 Mo1 121.83(12) . . ?
C11 N1 C9 117.3(3) . . ?
C11 N1 Mo3 126.1(2) . . ?
C9 N1 Mo3 116.6(2) . . ?
C1 N2 C12 120.8(3) . . ?
C1 N2 C5 119.2(3) . . ?
C12 N2 C5 119.9(3) . . ?
N2 C1 C4 120.6(3) . . ?
C16 C2 C17 117.1(3) . . ?
C16 C2 C3 121.4(3) . . ?
C17 C2 C3 121.5(3) . . ?
C7 C3 C4 117.2(3) . . ?
C7 C3 C2 121.8(3) . . ?
C4 C3 C2 121.1(3) . . ?
C1 C4 C3 120.6(3) . . ?
N2 C5 C8 113.0(3) . . ?
C6 N3 C15 120.9(3) . . ?
C6 N3 C8 118.5(3) . . ?
C15 N3 C8 120.4(3) . . ?
N3 C6 C20 121.3(3) . . ?
C12 C7 C3 120.4(3) . . ?
N3 C8 C5 105.3(3) . . ?
N1 C9 C13 123.3(4) . . ?
C14 C10 C13 117.7(3) . . ?
C14 C10 C19 123.0(3) . . ?
C13 C10 C19 119.2(3) . . ?
N1 C11 C14 123.0(3) . . ?
N2 C12 C7 120.4(3) . . ?
C9 C13 C10 119.1(3) . . ?
C10 C14 C11 119.6(3) . . ?
N3 C15 C21 119.3(3) . . ?
C22 N4 C18 116.7(4) . . ?
C2 C16 C18 118.8(4) . . ?
C22 C17 C2 119.4(4) . . ?
N4 C18 C16 123.8(4) . . ?
C21 C19 C20 117.7(3) . . ?
C21 C19 C10 121.2(3) . . ?
C20 C19 C10 121.1(3) . . ?
Mo2 O13 Mo4 108.64(10) . 2_675 ?
Mo2 O13 Mo1 151.05(12) . 2_675 ?
Mo4 O13 Mo1 92.03(8) 2_675 2_675 ?
Mo2 O13 Mo2 103.61(9) . 2_675 ?
Mo4 O13 Mo2 96.53(8) 2_675 2_675 ?
Mo1 O13 Mo2 93.57(7) 2_675 2_675 ?
C6 C20 C19 119.4(3) . . ?
C15 C21 C19 121.2(3) . . ?
N4 C22 C17 124.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.76
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.104
