# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2mp0mz
_database_code_depnum_ccdc_archive 'CCDC 2433271'
loop_
_audit_author_name
_audit_author_address
BHU
;Bohai University
China
;
_audit_update_record             
;
2025-05-17 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C36 H28 Cu N4 O4, 4[H2O]'
_chemical_formula_sum            'C36 H36 Cu Mo4 N4 O21'
_chemical_formula_weight         1307.99
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.293(13)
_cell_length_b                   14.761(16)
_cell_length_c                   14.809(16)
_cell_angle_alpha                115.58(2)
_cell_angle_beta                 109.27(2)
_cell_angle_gamma                97.28(2)
_cell_volume                     2171(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    904
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.2444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3205
_reflns_number_total             7630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      0.962
_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)+(0.0035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C7-C13 = C8-C34 = C12-C19 = C10-C18
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16), C20(H20), C24(H24), C26(H26), C28(H28),
 C30(H30), C32(H32), C9(H9), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3),
 C25(H25), C27(H27), C29(H29), C15(H15), C31(H31), C33(H33), C17(H17), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.02790(11) 0.39439(12) 0.89091(10) 0.0368(4) Uani 1 1 d . . . . .
Mo4 Mo 0.70098(12) 0.38565(12) 0.83066(10) 0.0386(4) Uani 1 1 d . . . . .
Mo2 Mo 1.16967(12) 0.68603(12) 0.98233(11) 0.0409(4) Uani 1 1 d . . . . .
Mo3 Mo 0.86980(12) 0.57882(13) 0.82325(11) 0.0441(4) Uani 1 1 d . . . . .
Cu1 Cu 0.53704(15) 0.14398(15) 0.16022(13) 0.0343(5) Uani 1 1 d . . . . .
O14 O 1.2715(8) 0.6164(8) 1.0362(7) 0.037(3) Uani 1 1 d . . . . .
O3 O 0.6808(9) 0.1279(9) 0.1326(8) 0.051(3) Uani 1 1 d . U . . .
O4 O 0.6257(9) -0.0087(9) -0.0371(8) 0.045(3) Uani 1 1 d . . . . .
O8 O 0.7794(8) 0.4331(8) 0.7620(6) 0.039(3) Uani 1 1 d . . . . .
O10 O 1.1431(8) 0.4392(8) 1.0268(7) 0.040(3) Uani 1 1 d . . . . .
O12 O 0.8837(8) 0.3400(7) 0.8779(7) 0.039(3) Uani 1 1 d . . . . .
O1 O 0.4469(9) 0.2106(9) 0.2481(8) 0.050(3) Uani 1 1 d . . . . .
O16 O 1.0092(8) 0.6904(9) 0.9444(8) 0.046(3) Uani 1 1 d . . . . .
O18 O 0.5954(8) 0.4501(8) 0.8354(7) 0.043(3) Uani 1 1 d . . . . .
O20 O 1.0298(8) 0.5074(8) 0.8724(7) 0.044(3) Uani 1 1 d . . . . .
O5 O 1.1948(9) 0.6681(9) 0.8723(7) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.6333(10) 0.3187(9) 0.3736(8) 0.060(3) Uani 1 1 d . U . . .
N1 N 0.4864(9) 0.2138(9) 1.0692(8) 0.030(3) Uani 1 1 d . . . . .
O11 O 0.7650(9) 0.6367(9) 0.8261(8) 0.055(3) Uani 1 1 d . . . . .
O13 O 0.6200(9) 0.2604(9) 0.7315(7) 0.051(3) Uani 1 1 d . . . . .
O7 O 0.8951(9) 0.5686(10) 0.7150(8) 0.061(3) Uani 1 1 d . . . . .
N3 N 1.4109(9) -0.0775(10) 0.7423(9) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.3112(9) 0.4203(10) 0.7156(8) 0.032(3) Uani 1 1 d . . . . .
O15 O 1.2485(8) 0.8113(9) 1.0785(8) 0.051(3) Uani 1 1 d . . . . .
N4 N 1.2325(10) 0.0146(10) 0.2987(9) 0.031(3) Uani 1 1 d . U . . .
O6 O 1.0541(9) 0.2967(8) 0.7924(8) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.8275(12) 0.0471(13) 0.0949(10) 0.036(4) Uani 1 1 d . . . . .
C4 C 0.3294(11) 0.4738(12) 0.8193(10) 0.033(3) Uani 1 1 d . U . . .
H4 H 0.325089 0.542325 0.846581 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5174(13) 0.1928(12) 0.9837(11) 0.039(4) Uani 1 1 d . . . . .
H6 H 0.570895 0.153977 0.975406 0.047 Uiso 1 1 calc R U . . .
C8 C 1.1913(11) 0.0248(12) 0.1981(10) 0.041(4) Uani 1 1 d D . . . .
H8A H 1.195196 -0.035349 0.137861 0.049 Uiso 1 1 calc R U . . .
H8B H 1.245714 0.088349 0.213054 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3584(11) 0.3335(12) 0.8474(10) 0.035(4) Uani 1 1 d D . . . .
C12 C 1.3081(12) -0.0122(13) 0.4776(10) 0.036(4) Uani 1 1 d D . . . .
C14 C 0.4733(12) 0.2262(12) 0.9080(10) 0.034(4) Uani 1 1 d . . . . .
H14 H 0.493231 0.206343 0.848312 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3344(12) 0.2746(13) 0.7368(11) 0.038(4) Uani 1 1 d . . . . .
H16 H 0.333140 0.204384 0.706721 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3991(11) 0.2896(11) 0.9229(10) 0.030(4) Uani 1 1 d D . . . .
C20 C 1.4897(13) -0.0150(12) 0.7347(11) 0.035(4) Uani 1 1 d . U . . .
H20 H 1.570655 0.010863 0.785733 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6978(14) 0.0482(13) 0.0583(11) 0.036(4) Uani 1 1 d . . . . .
C24 C 0.9642(13) -0.0547(13) 0.0716(11) 0.043(4) Uani 1 1 d . U . . .
H24 H 0.977269 -0.118501 0.034613 0.052 Uiso 1 1 calc R U . . .
C26 C 1.4587(12) 0.0138(12) 0.6559(10) 0.035(4) Uani 1 1 d . U . . .
H26 H 1.515909 0.063277 0.657930 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4145(11) 0.2697(11) 1.0766(11) 0.031(3) Uani 1 1 d . U . . .
H28 H 0.390103 0.282859 1.132987 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0369(12) 0.1207(13) 0.2163(12) 0.045(4) Uani 1 1 d . . . . .
H30 H 1.100271 0.179837 0.277046 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3550(12) 0.4343(13) 0.8915(11) 0.038(4) Uani 1 1 d . U . . .
H32 H 0.368794 0.474498 0.965157 0.046 Uiso 1 1 calc R U . . .
C34 C 1.0626(11) 0.0300(13) 0.1626(11) 0.036(4) Uani 1 1 d D . . . .
C36 C 0.5188(15) 0.2927(14) 0.3434(13) 0.052(4) Uani 1 1 d . U . . .
C9 C 1.3219(13) 0.0942(13) 0.3972(12) 0.045(4) Uani 1 1 d . . . . .
H9 H 1.356999 0.157646 0.403715 0.054 Uiso 1 1 calc R U . . .
C19 C 1.3416(12) -0.0311(12) 0.5731(10) 0.038(4) Uani 1 1 d D . . . .
C5 C 0.3125(13) 0.3195(12) 0.6717(11) 0.041(4) Uani 1 1 d . . . . .
H5 H 0.298622 0.280823 0.597781 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4841(13) 0.4458(12) 0.6077(12) 0.044(4) Uani 1 1 d . U . . .
H21 H 0.531937 0.485352 0.683844 0.052 Uiso 1 1 calc R U . . .
C11 C 1.3599(13) 0.0799(13) 0.4871(11) 0.042(4) Uani 1 1 d . . . . .
H11 H 1.421329 0.133780 0.554646 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5409(14) 0.4028(13) 0.5383(12) 0.048(4) Uani 1 1 d . . . . .
H23 H 0.623983 0.412895 0.565595 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3680(12) 0.3134(12) 1.0111(10) 0.040(4) Uani 1 1 d . U . . .
H3 H 0.319081 0.355934 1.025501 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1816(13) -0.0748(13) 0.2894(11) 0.044(4) Uani 1 1 d . . . . .
H25 H 1.118834 -0.128234 0.222511 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3610(12) 0.4327(12) 0.5693(10) 0.038(4) Uani 1 1 d D U . . .
C27 C 0.8480(12) -0.0491(12) 0.0331(11) 0.032(3) Uani 1 1 d . U . . .
H27 H 0.785149 -0.106106 -0.030768 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2976(13) 0.4717(13) 0.6442(11) 0.048(4) Uani 1 1 d D U . . .
H7A H 0.212055 0.455096 0.599245 0.058 Uiso 1 1 calc R U . . .
H7B H 0.332105 0.547960 0.691721 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3428(13) 0.3291(13) 0.3828(11) 0.044(4) Uani 1 1 d . . . . .
H29 H 0.294748 0.289751 0.306731 0.052 Uiso 1 1 calc R U . . .
C15 C 1.2214(14) -0.0886(15) 0.3787(12) 0.055(5) Uani 1 1 d . . . . .
H15 H 1.187254 -0.153135 0.370572 0.067 Uiso 1 1 calc R U . . .
C31 C 0.9195(14) 0.1281(14) 0.1837(13) 0.048(4) Uani 1 1 d . . . . .
H31 H 0.905826 0.190312 0.224696 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4598(13) 0.3410(13) 0.4199(12) 0.040(4) Uani 1 1 d . . . . .
C33 C 0.2878(13) 0.3728(12) 0.4528(11) 0.040(4) Uani 1 1 d . U . . .
H33 H 0.204855 0.363079 0.423938 0.048 Uiso 1 1 calc R U . . .
C17 C 1.2616(14) -0.0899(15) 0.5864(13) 0.062(6) Uani 1 1 d . . . . .
H17 H 1.179818 -0.116944 0.537173 0.075 Uiso 1 1 calc R U . . .
C35 C 1.3008(15) -0.1107(14) 0.6744(13) 0.058(5) Uani 1 1 d . U . . .
H35 H 1.243523 -0.150322 0.682524 0.070 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 O10 1.796(8) . ?
Mo1 O12 1.761(9) . ?
Mo1 O20 1.802(10) . ?
Mo1 O6 1.709(10) . ?
Mo4 O14 1.902(8) 2_767 ?
Mo4 O8 1.882(8) . ?
Mo4 O10 2.485(10) 2_767 ?
Mo4 O12 2.396(10) . ?
Mo4 O18 1.706(10) . ?
Mo4 O13 1.670(11) . ?
Mo2 O14 1.907(9) . ?
Mo2 O16 1.883(10) . ?
Mo2 O20 2.420(10) . ?
Mo2 O5 1.674(9) . ?
Mo2 O15 1.657(11) . ?
Mo3 O8 1.931(10) . ?
Mo3 O10 2.400(8) 2_767 ?
Mo3 O16 1.889(10) . ?
Mo3 O20 2.399(10) . ?
Mo3 O11 1.636(12) . ?
Mo3 O7 1.681(9) . ?
Cu1 O3 1.962(11) . ?
Cu1 O4 2.179(11) 2_655 ?
Cu1 O1 2.003(10) . ?
Cu1 N1 2.019(11) 1_554 ?
Cu1 N3 2.056(11) 2_756 ?
O3 C22 1.317(17) . ?
O4 C22 1.202(15) . ?
O1 C36 1.293(18) . ?
O2 C36 1.275(17) . ?
N1 C6 1.361(14) . ?
N1 C28 1.283(17) . ?
N3 C20 1.318(15) . ?
N3 C35 1.261(17) . ?
N2 C4 1.309(14) . ?
N2 C5 1.348(18) . ?
N2 C7 1.526(17) . ?
N4 C8 1.488(15) . ?
N4 C9 1.361(17) . ?
N4 C25 1.316(17) . ?
C1 C22 1.510(19) . ?
C1 C27 1.427(19) . ?
C1 C31 1.325(19) . ?
C4 H4 0.9300 . ?
C4 C32 1.394(18) . ?
C6 H6 0.9300 . ?
C6 C14 1.392(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C34 1.517(9) . ?
C10 C16 1.383(18) . ?
C10 C18 1.503(9) . ?
C10 C32 1.355(19) . ?
C12 C19 1.494(9) . ?
C12 C11 1.353(19) . ?
C12 C15 1.339(18) . ?
C14 H14 0.9300 . ?
C14 C18 1.388(18) . ?
C16 H16 0.9300 . ?
C16 C5 1.367(18) . ?
C18 C3 1.394(16) . ?
C20 H20 0.9300 . ?
C20 C26 1.366(17) . ?
C24 H24 0.9300 . ?
C24 C34 1.388(19) . ?
C24 C27 1.380(18) . ?
C26 H26 0.9300 . ?
C26 C19 1.380(17) . ?
C28 H28 0.9300 . ?
C28 C3 1.397(18) . ?
C30 H30 0.9300 . ?
C30 C34 1.37(2) . ?
C30 C31 1.398(19) . ?
C32 H32 0.9300 . ?
C36 C2 1.52(2) . ?
C9 H9 0.9300 . ?
C9 C11 1.375(18) . ?
C19 C17 1.348(18) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.404(18) . ?
C21 C13 1.383(18) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C23 C2 1.461(19) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C15 1.363(18) . ?
C13 C7 1.517(9) . ?
C13 C33 1.423(17) . ?
C27 H27 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C2 1.316(18) . ?
C29 C33 1.394(17) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C35 1.41(2) . ?
C35 H35 0.9300 . ?

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
O10 Mo1 O20 107.5(4) . . ?
O12 Mo1 O10 110.7(4) . . ?
O12 Mo1 O20 109.6(4) . . ?
O6 Mo1 O10 110.3(5) . . ?
O6 Mo1 O12 107.0(4) . . ?
O6 Mo1 O20 111.7(5) . . ?
O14 Mo4 O10 78.1(3) 2_767 2_767 ?
O14 Mo4 O12 74.2(3) 2_767 . ?
O8 Mo4 O14 142.7(4) . 2_767 ?
O8 Mo4 O10 71.4(3) . 2_767 ?
O8 Mo4 O12 78.6(4) . . ?
O12 Mo4 O10 77.5(3) . 2_767 ?
O18 Mo4 O14 96.1(4) . 2_767 ?
O18 Mo4 O8 102.9(4) . . ?
O18 Mo4 O10 86.9(4) . 2_767 ?
O18 Mo4 O12 163.0(4) . . ?
O13 Mo4 O14 103.4(4) . 2_767 ?
O13 Mo4 O8 102.5(4) . . ?
O13 Mo4 O10 168.4(4) . 2_767 ?
O13 Mo4 O12 91.8(4) . . ?
O13 Mo4 O18 104.3(5) . . ?
O14 Mo2 O20 80.5(4) . . ?
O16 Mo2 O14 140.5(4) . . ?
O16 Mo2 O20 70.5(4) . . ?
O5 Mo2 O14 100.8(4) . . ?
O5 Mo2 O16 104.8(4) . . ?
O5 Mo2 O20 89.1(4) . . ?
O15 Mo2 O14 100.3(5) . . ?
O15 Mo2 O16 101.5(5) . . ?
O15 Mo2 O20 165.5(4) . . ?
O15 Mo2 O5 104.9(5) . . ?
O8 Mo3 O10 72.7(3) . 2_767 ?
O8 Mo3 O20 78.4(4) . . ?
O16 Mo3 O8 142.4(4) . . ?
O16 Mo3 O10 79.5(3) . 2_767 ?
O16 Mo3 O20 70.9(4) . . ?
O20 Mo3 O10 76.8(3) . 2_767 ?
O11 Mo3 O8 102.3(5) . . ?
O11 Mo3 O10 87.4(4) . 2_767 ?
O11 Mo3 O16 101.1(5) . . ?
O11 Mo3 O20 163.2(4) . . ?
O11 Mo3 O7 105.8(5) . . ?
O7 Mo3 O8 99.7(5) . . ?
O7 Mo3 O10 166.1(5) . 2_767 ?
O7 Mo3 O16 101.7(5) . . ?
O7 Mo3 O20 90.4(4) . . ?
O3 Cu1 O4 113.1(4) . 2_655 ?
O3 Cu1 O1 155.7(4) . . ?
O3 Cu1 N1 94.3(4) . 1_554 ?
O3 Cu1 N3 86.7(4) . 2_756 ?
O1 Cu1 O4 90.8(4) . 2_655 ?
O1 Cu1 N1 90.9(4) . 1_554 ?
O1 Cu1 N3 87.5(4) . 2_756 ?
N1 Cu1 O4 88.3(4) 1_554 2_655 ?
N1 Cu1 N3 178.0(5) 1_554 2_756 ?
N3 Cu1 O4 92.9(4) 2_756 2_655 ?
Mo4 O14 Mo2 124.6(5) 2_767 . ?
C22 O3 Cu1 131.6(9) . . ?
C22 O4 Cu1 148.9(9) . 2_655 ?
Mo4 O8 Mo3 124.3(5) . . ?
Mo1 O10 Mo4 131.2(5) . 2_767 ?
Mo1 O10 Mo3 130.4(4) . 2_767 ?
Mo3 O10 Mo4 87.3(3) 2_767 2_767 ?
Mo1 O12 Mo4 130.9(5) . . ?
C36 O1 Cu1 111.9(10) . . ?
Mo2 O16 Mo3 125.2(6) . . ?
Mo1 O20 Mo2 131.7(4) . . ?
Mo1 O20 Mo3 130.4(4) . . ?
Mo3 O20 Mo2 88.0(4) . . ?
C6 N1 Cu1 119.9(9) . 1_556 ?
C28 N1 Cu1 125.2(9) . 1_556 ?
C28 N1 C6 114.5(12) . . ?
C20 N3 Cu1 122.6(9) . 2_756 ?
C35 N3 Cu1 118.3(11) . 2_756 ?
C35 N3 C20 118.1(13) . . ?
C4 N2 C5 119.9(12) . . ?
C4 N2 C7 121.7(13) . . ?
C5 N2 C7 118.2(11) . . ?
C9 N4 C8 121.4(13) . . ?
C25 N4 C8 118.1(12) . . ?
C25 N4 C9 120.5(12) . . ?
C27 C1 C22 117.0(13) . . ?
C31 C1 C22 123.1(15) . . ?
C31 C1 C27 119.8(13) . . ?
N2 C4 H4 118.0 . . ?
N2 C4 C32 124.0(15) . . ?
C32 C4 H4 118.0 . . ?
N1 C6 H6 118.2 . . ?
N1 C6 C14 123.6(13) . . ?
C14 C6 H6 118.2 . . ?
N4 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
N4 C8 C34 112.1(10) . . ?
H8A C8 H8B 107.9 . . ?
C34 C8 H8A 109.2 . . ?
C34 C8 H8B 109.2 . . ?
C16 C10 C18 120.1(13) . . ?
C32 C10 C16 120.9(12) . . ?
C32 C10 C18 118.8(12) . . ?
C11 C12 C19 122.9(13) . . ?
C15 C12 C19 118.9(14) . . ?
C15 C12 C11 118.2(12) . . ?
C6 C14 H14 120.5 . . ?
C18 C14 C6 119.0(12) . . ?
C18 C14 H14 120.5 . . ?
C10 C16 H16 120.0 . . ?
C5 C16 C10 120.0(15) . . ?
C5 C16 H16 120.0 . . ?
C14 C18 C10 119.9(12) . . ?
C14 C18 C3 118.1(12) . . ?
C3 C18 C10 121.9(12) . . ?
N3 C20 H20 118.3 . . ?
N3 C20 C26 123.4(13) . . ?
C26 C20 H20 118.3 . . ?
O3 C22 C1 113.8(13) . . ?
O4 C22 O3 124.9(14) . . ?
O4 C22 C1 120.0(14) . . ?
C34 C24 H24 118.3 . . ?
C27 C24 H24 118.3 . . ?
C27 C24 C34 123.5(15) . . ?
C20 C26 H26 120.3 . . ?
C20 C26 C19 119.4(13) . . ?
C19 C26 H26 120.3 . . ?
N1 C28 H28 115.7 . . ?
N1 C28 C3 128.5(13) . . ?
C3 C28 H28 115.7 . . ?
C34 C30 H30 118.6 . . ?
C34 C30 C31 122.8(14) . . ?
C31 C30 H30 118.6 . . ?
C4 C32 H32 122.1 . . ?
C10 C32 C4 115.8(13) . . ?
C10 C32 H32 122.1 . . ?
C24 C34 C8 122.6(14) . . ?
C30 C34 C8 121.8(14) . . ?
C30 C34 C24 115.6(12) . . ?
O1 C36 C2 115.1(14) . . ?
O2 C36 O1 120.1(16) . . ?
O2 C36 C2 123.9(15) . . ?
N4 C9 H9 120.3 . . ?
N4 C9 C11 119.4(14) . . ?
C11 C9 H9 120.3 . . ?
C26 C19 C12 120.9(12) . . ?
C17 C19 C12 123.5(13) . . ?
C17 C19 C26 115.5(11) . . ?
N2 C5 C16 119.3(13) . . ?
N2 C5 H5 120.3 . . ?
C16 C5 H5 120.3 . . ?
C23 C21 H21 118.1 . . ?
C13 C21 H21 118.1 . . ?
C13 C21 C23 123.7(13) . . ?
C12 C11 C9 120.2(13) . . ?
C12 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C21 C23 H23 122.5 . . ?
C21 C23 C2 114.9(13) . . ?
C2 C23 H23 122.5 . . ?
C18 C3 C28 116.1(13) . . ?
C18 C3 H3 122.0 . . ?
C28 C3 H3 122.0 . . ?
N4 C25 H25 120.3 . . ?
N4 C25 C15 119.5(14) . . ?
C15 C25 H25 120.3 . . ?
C21 C13 C7 123.9(12) . . ?
C21 C13 C33 118.2(12) . . ?
C33 C13 C7 117.7(12) . . ?
C1 C27 H27 121.2 . . ?
C24 C27 C1 117.7(13) . . ?
C24 C27 H27 121.2 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C13 C7 N2 111.0(11) . . ?
C13 C7 H7A 109.4 . . ?
C13 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C2 C29 H29 118.6 . . ?
C2 C29 C33 122.8(14) . . ?
C33 C29 H29 118.6 . . ?
C12 C15 C25 122.1(16) . . ?
C12 C15 H15 118.9 . . ?
C25 C15 H15 118.9 . . ?
C1 C31 C30 120.5(16) . . ?
C1 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C23 C2 C36 115.9(13) . . ?
C29 C2 C36 122.5(14) . . ?
C29 C2 C23 121.6(14) . . ?
C13 C33 H33 120.7 . . ?
C29 C33 C13 118.7(13) . . ?
C29 C33 H33 120.7 . . ?
C19 C17 H17 119.7 . . ?
C19 C17 C35 120.6(15) . . ?
C35 C17 H17 119.7 . . ?
N3 C35 C17 122.3(16) . . ?
N3 C35 H35 118.9 . . ?
C17 C35 H35 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C22 O4 40(2) . . . . ?
Cu1 O3 C22 C1 -153.3(9) . . . . ?
Cu1 O4 C22 O3 -81(3) 2_655 . . . ?
Cu1 O4 C22 C1 112.5(19) 2_655 . . . ?
Cu1 O1 C36 O2 -3.9(19) . . . . ?
Cu1 O1 C36 C2 -173.9(10) . . . . ?
Cu1 N1 C6 C14 171.3(11) 1_556 . . . ?
Cu1 N1 C28 C3 -174.5(11) 1_556 . . . ?
Cu1 N3 C20 C26 167.3(11) 2_756 . . . ?
Cu1 N3 C35 C17 -164.2(14) 2_756 . . . ?
O14 Mo4 O8 Mo3 -56.5(10) 2_767 . . . ?
O14 Mo2 O16 Mo3 -67.3(8) . . . . ?
O8 Mo3 O16 Mo2 59.5(8) . . . . ?
O10 Mo1 O12 Mo4 122.8(6) . . . . ?
O10 Mo1 O20 Mo2 9.2(7) . . . . ?
O10 Mo1 O20 Mo3 -125.1(6) . . . . ?
O10 Mo4 O8 Mo3 -19.8(5) 2_767 . . . ?
O10 Mo3 O16 Mo2 101.9(6) 2_767 . . . ?
O12 Mo1 O10 Mo4 -125.3(6) . . . 2_767 ?
O12 Mo1 O10 Mo3 6.2(8) . . . 2_767 ?
O12 Mo1 O20 Mo2 129.7(6) . . . . ?
O12 Mo1 O20 Mo3 -4.7(7) . . . . ?
O12 Mo4 O8 Mo3 -100.2(6) . . . . ?
O1 C36 C2 C23 156.1(14) . . . . ?
O1 C36 C2 C29 -24(2) . . . . ?
O18 Mo4 O8 Mo3 62.4(6) . . . . ?
O20 Mo1 O10 Mo4 -5.6(7) . . . 2_767 ?
O20 Mo1 O10 Mo3 125.9(6) . . . 2_767 ?
O20 Mo1 O12 Mo4 4.3(7) . . . . ?
O20 Mo2 O16 Mo3 -22.3(4) . . . . ?
O20 Mo3 O16 Mo2 22.4(5) . . . . ?
O5 Mo2 O16 Mo3 61.4(7) . . . . ?
O2 C36 C2 C23 -14(2) . . . . ?
O2 C36 C2 C29 166.1(16) . . . . ?
N1 C6 C14 C18 4(2) . . . . ?
N1 C28 C3 C18 3(2) . . . . ?
O11 Mo3 O16 Mo2 -172.9(5) . . . . ?
O13 Mo4 O8 Mo3 170.5(6) . . . . ?
O7 Mo3 O16 Mo2 -64.0(7) . . . . ?
N3 C20 C26 C19 -6(2) . . . . ?
N2 C4 C32 C10 -1(2) . . . . ?
O15 Mo2 O16 Mo3 170.3(5) . . . . ?
N4 C8 C34 C24 -105.1(16) . . . . ?
N4 C8 C34 C30 77.5(18) . . . . ?
N4 C9 C11 C12 0(2) . . . . ?
N4 C25 C15 C12 3(3) . . . . ?
O6 Mo1 O10 Mo4 116.4(6) . . . 2_767 ?
O6 Mo1 O10 Mo3 -112.1(7) . . . 2_767 ?
O6 Mo1 O12 Mo4 -117.0(6) . . . . ?
O6 Mo1 O20 Mo2 -111.9(6) . . . . ?
O6 Mo1 O20 Mo3 113.8(6) . . . . ?
C4 N2 C5 C16 -1(2) . . . . ?
C4 N2 C7 C13 140.8(12) . . . . ?
C6 N1 C28 C3 -2(2) . . . . ?
C6 C14 C18 C10 175.3(13) . . . . ?
C6 C14 C18 C3 -3(2) . . . . ?
C8 N4 C9 C11 -177.9(13) . . . . ?
C8 N4 C25 C15 176.9(13) . . . . ?
C10 C16 C5 N2 -2(2) . . . . ?
C10 C18 C3 C28 -178.3(13) . . . . ?
C12 C19 C17 C35 175.6(16) . . . . ?
C14 C18 C3 C28 -0.5(19) . . . . ?
C16 C10 C18 C14 35.0(19) . . . . ?
C16 C10 C18 C3 -147.2(13) . . . . ?
C16 C10 C32 C4 -2(2) . . . . ?
C18 C10 C16 C5 -171.7(13) . . . . ?
C18 C10 C32 C4 173.2(12) . . . . ?
C20 N3 C35 C17 5(2) . . . . ?
C20 C26 C19 C12 -172.2(14) . . . . ?
C20 C26 C19 C17 9(2) . . . . ?
C22 C1 C27 C24 -174.1(11) . . . . ?
C22 C1 C31 C30 177.1(13) . . . . ?
C26 C19 C17 C35 -6(3) . . . . ?
C28 N1 C6 C14 -2(2) . . . . ?
C32 C10 C16 C5 3(2) . . . . ?
C32 C10 C18 C14 -140.0(14) . . . . ?
C32 C10 C18 C3 37.9(19) . . . . ?
C34 C24 C27 C1 -4(2) . . . . ?
C34 C30 C31 C1 -3(2) . . . . ?
C9 N4 C8 C34 -112.1(15) . . . . ?
C9 N4 C25 C15 -2(2) . . . . ?
C19 C12 C11 C9 -177.4(14) . . . . ?
C19 C12 C15 C25 176.4(15) . . . . ?
C19 C17 C35 N3 -1(3) . . . . ?
C5 N2 C4 C32 2(2) . . . . ?
C5 N2 C7 C13 -34.6(17) . . . . ?
C21 C23 C2 C36 -179.3(14) . . . . ?
C21 C23 C2 C29 1(2) . . . . ?
C21 C13 C7 N2 -60.3(19) . . . . ?
C21 C13 C33 C29 1(2) . . . . ?
C11 C12 C19 C26 -33(2) . . . . ?
C11 C12 C19 C17 145.3(18) . . . . ?
C11 C12 C15 C25 -2(3) . . . . ?
C23 C21 C13 C7 175.0(14) . . . . ?
C23 C21 C13 C33 0(2) . . . . ?
C25 N4 C8 C34 69.1(17) . . . . ?
C25 N4 C9 C11 1(2) . . . . ?
C13 C21 C23 C2 0(2) . . . . ?
C27 C1 C22 O3 164.3(12) . . . . ?
C27 C1 C22 O4 -28(2) . . . . ?
C27 C1 C31 C30 1(2) . . . . ?
C27 C24 C34 C8 -175.1(12) . . . . ?
C27 C24 C34 C30 2(2) . . . . ?
C7 N2 C4 C32 -173.0(12) . . . . ?
C7 N2 C5 C16 174.7(12) . . . . ?
C7 C13 C33 C29 -174.9(13) . . . . ?
C15 C12 C19 C26 148.3(16) . . . . ?
C15 C12 C19 C17 -33(2) . . . . ?
C15 C12 C11 C9 1(2) . . . . ?
C31 C1 C22 O3 -12(2) . . . . ?
C31 C1 C22 O4 156.0(14) . . . . ?
C31 C1 C27 C24 2(2) . . . . ?
C31 C30 C34 C8 178.6(13) . . . . ?
C31 C30 C34 C24 1(2) . . . . ?
C2 C29 C33 C13 0(2) . . . . ?
C33 C13 C7 N2 115.1(14) . . . . ?
C33 C29 C2 C36 179.7(14) . . . . ?
C33 C29 C2 C23 -1(3) . . . . ?
C35 N3 C20 C26 -1(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.052 0.500 342 91 '8 H2O'

_platon_squeeze_void_probe_radius 1.20
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2mp0n0
_database_code_depnum_ccdc_archive 'CCDC 2433272'
loop_
_audit_author_name
_audit_author_address
BHU
;Bohai University
China
;
_audit_update_record             
;
2025-05-17 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C36 H28 N4 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Mo4 N4 O19 Zn'
_chemical_formula_weight         1273.78
_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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   12.5568(7)
_cell_length_b                   14.1024(8)
_cell_length_c                   15.0205(8)
_cell_angle_alpha                62.3700(10)
_cell_angle_beta                 67.4450(10)
_cell_angle_gamma                70.2130(10)
_cell_volume                     2133.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      2.672
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15625
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9053
_reflns_number_total             10513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.738
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+3.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0946
_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,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C24(H24), C33(H33), C28(H28), C3(H3), C10(H10), C25(H25), C27(H27),
 C31(H31), C6(H6), C7(H7), C22(H22), C12(H12), C18(H18), C9(H9), C21(H21),
 C30(H30), C13(H13), C16(H16), C34(H34), C17(H17), C15(H15), C36(H36), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo01 Mo 0.45669(2) 0.39702(2) 0.48244(2) 0.02029(7) Uani 1 1 d . . . . .
Mo02 Mo 0.34193(2) 0.69872(2) 0.34078(2) 0.02680(7) Uani 1 1 d . . . . .
Mo03 Mo 0.36915(3) 0.38454(2) 0.75841(2) 0.02815(7) Uani 1 1 d . . . . .
Mo04 Mo 0.21654(2) 0.59778(2) 0.59924(2) 0.02671(7) Uani 1 1 d . . . . .
Zn1 Zn 0.11370(3) 0.87279(3) 0.98174(3) 0.02394(8) Uani 1 1 d . . . . .
O3 O -0.0320(2) 0.8647(2) 0.96163(19) 0.0308(5) Uani 1 1 d . . . . .
O10 O 0.2368(2) 0.61421(18) 0.46010(19) 0.0275(5) Uani 1 1 d . . . . .
O13 O 0.5006(2) 0.71991(18) 0.28312(19) 0.0285(5) Uani 1 1 d . . . . .
O16 O 0.5996(2) 0.34627(19) 0.50430(19) 0.0281(5) Uani 1 1 d . . . . .
O14 O 0.4605(2) 0.51962(18) 0.36865(18) 0.0289(5) Uani 1 1 d . . . . .
O4 O -0.1423(2) 0.9916(2) 1.0249(2) 0.0335(5) Uani 1 1 d . . . . .
O7 O 0.2938(2) 0.5355(2) 0.7070(2) 0.0322(5) Uani 1 1 d . . . . .
O1 O 0.2843(2) 0.7946(2) 0.9768(2) 0.0382(6) Uani 1 1 d . . . . .
O17 O 0.3509(2) 0.42725(19) 0.59071(18) 0.0282(5) Uani 1 1 d . . . . .
O11 O 0.2717(2) 0.8262(2) 0.3375(2) 0.0402(6) Uani 1 1 d . . . . .
O12 O 0.3127(2) 0.6902(2) 0.2434(2) 0.0375(6) Uani 1 1 d . . . . .
N3 N -0.4559(2) 0.9628(2) 0.7260(2) 0.0267(6) Uani 1 1 d . . . . .
O15 O 0.4181(3) 0.3016(2) 0.4665(2) 0.0399(6) Uani 1 1 d . . . . .
O9 O 0.0995(2) 0.5345(2) 0.6599(2) 0.0382(6) Uani 1 1 d . . . . .
O8 O 0.1592(3) 0.7268(2) 0.5958(3) 0.0467(7) Uani 1 1 d . . . . .
O6 O 0.2576(3) 0.3162(3) 0.8137(2) 0.0455(7) Uani 1 1 d . . . . .
N1 N 0.8208(2) 0.5592(2) 0.6937(2) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.2085(2) 0.6952(3) 0.9488(3) 0.0487(7) Uani 1 1 d . . . . .
N2 N 1.0442(2) 0.8070(2) 0.1499(2) 0.0297(6) Uani 1 1 d . . . A -1
N4 N -0.1716(3) 1.0539(2) 0.1959(2) 0.0288(6) Uani 1 1 d . . . B -1
O5 O 0.3997(3) 0.3814(3) 0.8599(2) 0.0483(7) Uani 1 1 d . . . C -1
C11 C 0.8993(3) 0.6675(3) 0.4806(3) 0.0247(6) Uani 1 1 d . . . A -1
C19 C -0.1266(3) 0.9293(3) 0.9810(2) 0.0227(6) Uani 1 1 d . . . D -1
C4 C 0.6177(3) 0.5963(3) 0.9237(3) 0.0257(6) Uani 1 1 d . . . E -1
H4 H 0.674544 0.586389 0.954360 0.031 Uiso 1 1 calc R U . E -1
C20 C -0.2280(3) 0.9314(3) 0.9498(2) 0.0224(6) Uani 1 1 d . . . D -1
C29 C -0.3481(3) 0.9930(3) 0.5186(3) 0.0264(6) Uani 1 1 d . . . B -1
C14 C 0.9450(3) 0.7209(3) 0.3655(3) 0.0248(6) Uani 1 1 d . . . A -1
C2 C 0.4171(3) 0.6605(2) 0.9139(2) 0.0240(6) Uani 1 1 d . . . E -1
C5 C 0.6478(3) 0.5598(2) 0.8441(2) 0.0242(6) Uani 1 1 d . . . E -1
C24 C -0.4039(3) 1.0296(3) 0.8939(2) 0.0257(6) Uani 1 1 d . . . D -1
H24 H -0.460810 1.092999 0.878712 0.031 Uiso 1 1 calc R U . D -1
C33 C -0.2954(3) 0.9534(3) 0.3579(3) 0.0286(7) Uani 1 1 d . . . B -1
H33 H -0.340297 0.899341 0.394592 0.034 Uiso 1 1 calc R U . B -1
C28 C -0.3821(3) 0.8943(3) 0.5921(3) 0.0292(7) Uani 1 1 d . . . B -1
H28 H -0.369861 0.837863 0.571450 0.035 Uiso 1 1 calc R U . B -1
C3 C 0.5032(3) 0.6475(3) 0.9576(3) 0.0256(6) Uani 1 1 d . . . E -1
H3 H 0.483896 0.673222 1.009873 0.031 Uiso 1 1 calc R U . E -1
C32 C -0.2841(3) 1.0097(3) 0.4082(3) 0.0273(6) Uani 1 1 d . . . B -1
C10 C 0.8926(3) 0.7111(3) 0.5498(3) 0.0311(7) Uani 1 1 d . . . A -1
H10 H 0.914708 0.777601 0.524282 0.037 Uiso 1 1 calc R U . A -1
C23 C -0.4079(3) 0.9406(3) 0.8795(2) 0.0262(6) Uani 1 1 d . . . D -1
C25 C -0.3156(3) 1.0246(2) 0.9309(2) 0.0230(6) Uani 1 1 d . . . D -1
H25 H -0.314991 1.083408 0.942929 0.028 Uiso 1 1 calc R U . D -1
C27 C -0.4334(3) 0.8808(3) 0.6949(3) 0.0306(7) Uani 1 1 d . . . B -1
H27 H -0.453029 0.814028 0.743814 0.037 Uiso 1 1 calc R U . B -1
C31 C -0.4300(3) 1.0606(3) 0.6561(3) 0.0318(7) Uani 1 1 d . . . B -1
H31 H -0.449138 1.117723 0.677792 0.038 Uiso 1 1 calc R U . B -1
C26 C -0.5044(3) 0.9470(3) 0.8387(3) 0.0311(7) Uani 1 1 d . . . D -1
H26A H -0.535330 0.880313 0.878548 0.037 Uiso 1 1 calc R U . D -1
H26B H -0.568220 1.007530 0.846474 0.037 Uiso 1 1 calc R U . D -1
C6 C 0.5612(3) 0.5719(3) 0.8012(3) 0.0291(7) Uani 1 1 d . . . E -1
H6 H 0.580591 0.546515 0.748702 0.035 Uiso 1 1 calc R U . E -1
C7 C 0.4469(3) 0.6211(3) 0.8360(3) 0.0292(7) Uani 1 1 d . . . E -1
H7 H 0.389493 0.627988 0.807419 0.035 Uiso 1 1 calc R U . E -1
C1 C 0.2943(3) 0.7187(3) 0.9495(3) 0.0319(7) Uani 1 1 d . . . E -1
C22 C -0.3220(3) 0.8469(3) 0.9012(3) 0.0353(8) Uani 1 1 d . . . D -1
H22 H -0.325221 0.786798 0.892658 0.042 Uiso 1 1 calc R U . D -1
C12 C 0.8653(3) 0.5674(3) 0.5231(3) 0.0279(6) Uani 1 1 d . . . A -1
H12 H 0.868865 0.536022 0.479280 0.034 Uiso 1 1 calc R U . A -1
C18 C 0.9119(3) 0.7007(3) 0.2990(3) 0.0325(7) Uani 1 1 d . . . A -1
H18 H 0.855355 0.658505 0.325563 0.039 Uiso 1 1 calc R U . A -1
C9 C 0.8532(3) 0.6555(3) 0.6553(3) 0.0317(7) Uani 1 1 d . . . A -1
H9 H 0.848958 0.684749 0.701084 0.038 Uiso 1 1 calc R U . A -1
C21 C -0.2311(3) 0.8417(3) 0.9355(3) 0.0333(8) Uani 1 1 d . . . D -1
H21 H -0.173066 0.778998 0.948730 0.040 Uiso 1 1 calc R U . D -1
C30 C -0.3755(3) 1.0770(3) 0.5525(3) 0.0332(7) Uani 1 1 d . . . B -1
H30 H -0.356936 1.144668 0.505045 0.040 Uiso 1 1 calc R U . B -1
C13 C 0.8267(3) 0.5151(3) 0.6293(3) 0.0278(6) Uani 1 1 d . . . A -1
H13 H 0.804417 0.448325 0.656931 0.033 Uiso 1 1 calc R U . A -1
C16 C 1.0725(3) 0.8287(3) 0.2148(3) 0.0325(7) Uani 1 1 d . . . A -1
H16 H 1.127032 0.873279 0.186142 0.039 Uiso 1 1 calc R U . A -1
C34 C -0.2391(3) 0.9787(3) 0.2529(3) 0.0285(7) Uani 1 1 d . . . B -1
H34 H -0.248724 0.941276 0.220131 0.034 Uiso 1 1 calc R U . B -1
C8 C 0.7730(3) 0.5030(3) 0.8086(3) 0.0307(7) Uani 1 1 d . . . E -1
H8A H 0.821560 0.504110 0.844975 0.037 Uiso 1 1 calc R U . E -1
H8B H 0.774489 0.427421 0.825319 0.037 Uiso 1 1 calc R U . E -1
C17 C 0.9637(3) 0.7437(3) 0.1927(3) 0.0327(7) Uani 1 1 d . . . A -1
H17 H 0.942073 0.728256 0.148895 0.039 Uiso 1 1 calc R U . A -1
C15 C 1.0260(3) 0.7891(3) 0.3212(3) 0.0303(7) Uani 1 1 d . . . A -1
H15 H 1.048020 0.807329 0.362940 0.036 Uiso 1 1 calc R U . A -1
C36 C -0.2096(4) 1.0850(3) 0.3498(3) 0.0393(9) Uani 1 1 d . . . B -1
H36 H -0.196496 1.121869 0.381240 0.047 Uiso 1 1 calc R U . B -1
C35 C -0.1556(4) 1.1044(3) 0.2457(3) 0.0388(8) Uani 1 1 d . . . B -1
H35 H -0.105927 1.154554 0.208162 0.047 Uiso 1 1 calc R U . B -1
O1W O 0.1418(5) 0.5708(7) 0.8958(6) 0.127(3) Uani 1 1 d G . . F -1
H1WA H 0.156181 0.624441 0.897804 0.191 Uiso 1 1 d G U . F -1
H1WB H 0.192965 0.554654 0.845618 0.191 Uiso 1 1 d G U . F -1
O2W O -0.0919(6) 0.6050(7) 0.8934(9) 0.158(3) Uani 1 1 d G . . G -1
H2WA H -0.059605 0.612431 0.929562 0.237 Uiso 1 1 d G U . G -1
H2WB H -0.051751 0.546356 0.884453 0.237 Uiso 1 1 d G U . G -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
Mo01 O16 1.791(2) . ?
Mo01 O14 1.779(2) . ?
Mo01 O17 1.787(2) . ?
Mo01 O15 1.713(2) . ?
Mo02 O10 1.909(2) . ?
Mo02 O13 1.910(2) . ?
Mo02 O16 2.446(2) 2_666 ?
Mo02 O14 2.392(2) . ?
Mo02 O11 1.700(3) . ?
Mo02 O12 1.702(3) . ?
Mo03 O13 1.916(2) 2_666 ?
Mo03 O7 1.923(3) . ?
Mo03 O17 2.388(2) . ?
Mo03 O6 1.691(3) . ?
Mo03 O5 1.688(3) . ?
Mo04 O10 1.915(2) . ?
Mo04 O16 2.390(2) 2_666 ?
Mo04 O7 1.908(2) . ?
Mo04 O17 2.453(2) . ?
Mo04 O9 1.701(3) . ?
Mo04 O8 1.699(3) . ?
Zn1 O3 2.012(2) . ?
Zn1 O4 2.014(2) 2_577 ?
Zn1 O1 2.041(3) . ?
O3 C19 1.255(4) . ?
O4 C19 1.251(4) . ?
O1 C1 1.268(5) . ?
N3 C27 1.347(4) . ?
N3 C31 1.345(4) . ?
N3 C26 1.496(4) . ?
N1 C9 1.346(4) . ?
N1 C13 1.341(4) . ?
N1 C8 1.492(4) . ?
O2 C1 1.235(5) . ?
N2 C16 1.336(5) . ?
N2 C17 1.346(5) . ?
N4 C34 1.337(5) . ?
N4 C35 1.347(4) . ?
C11 C14 1.486(5) . ?
C11 C10 1.399(5) . ?
C11 C12 1.394(5) . ?
C19 C20 1.504(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C4 C3 1.388(4) . ?
C20 C25 1.391(4) . ?
C20 C21 1.393(4) . ?
C29 C28 1.397(5) . ?
C29 C32 1.481(5) . ?
C29 C30 1.390(5) . ?
C14 C18 1.385(5) . ?
C14 C15 1.397(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.394(5) . ?
C2 C1 1.501(4) . ?
C5 C6 1.392(5) . ?
C5 C8 1.516(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(5) . ?
C24 C25 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.391(4) . ?
C33 C34 1.381(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(5) . ?
C3 H3 0.9300 . ?
C32 C36 1.397(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(5) . ?
C23 C26 1.516(4) . ?
C23 C22 1.386(5) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.378(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(5) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.373(5) . ?
C34 H34 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.377(5) . ?
C35 H35 0.9300 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.8491 . ?
O2W H2WB 0.8514 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Mo01 O16 108.55(11) . . ?
O14 Mo01 O17 108.52(11) . . ?
O17 Mo01 O16 110.06(11) . . ?
O15 Mo01 O16 109.76(12) . . ?
O15 Mo01 O14 110.34(13) . . ?
O15 Mo01 O17 109.58(13) . . ?
O10 Mo02 O13 143.74(10) . . ?
O10 Mo02 O16 71.79(9) . 2_666 ?
O10 Mo02 O14 79.86(9) . . ?
O13 Mo02 O16 77.45(9) . 2_666 ?
O13 Mo02 O14 74.85(9) . . ?
O14 Mo02 O16 76.96(8) . 2_666 ?
O11 Mo02 O10 100.20(12) . . ?
O11 Mo02 O13 99.34(11) . . ?
O11 Mo02 O16 91.55(11) . 2_666 ?
O11 Mo02 O14 167.95(11) . . ?
O11 Mo02 O12 104.49(14) . . ?
O12 Mo02 O10 100.56(11) . . ?
O12 Mo02 O13 103.70(12) . . ?
O12 Mo02 O16 163.38(11) . 2_666 ?
O12 Mo02 O14 87.27(11) . . ?
O13 Mo03 O7 141.87(11) 2_666 . ?
O13 Mo03 O17 80.21(9) 2_666 . ?
O7 Mo03 O17 72.70(9) . . ?
O6 Mo03 O13 101.69(13) . 2_666 ?
O6 Mo03 O7 104.05(13) . . ?
O6 Mo03 O17 88.91(11) . . ?
O5 Mo03 O13 101.38(13) . 2_666 ?
O5 Mo03 O7 98.67(13) . . ?
O5 Mo03 O17 165.42(13) . . ?
O5 Mo03 O6 104.80(15) . . ?
O10 Mo04 O16 73.02(9) . 2_666 ?
O10 Mo04 O17 77.49(9) . . ?
O16 Mo04 O17 76.84(8) 2_666 . ?
O7 Mo04 O10 143.37(10) . . ?
O7 Mo04 O16 81.40(10) . 2_666 ?
O7 Mo04 O17 71.36(9) . . ?
O9 Mo04 O10 97.89(12) . . ?
O9 Mo04 O16 165.96(11) . 2_666 ?
O9 Mo04 O7 101.34(12) . . ?
O9 Mo04 O17 90.90(11) . . ?
O8 Mo04 O10 103.31(13) . . ?
O8 Mo04 O16 88.09(12) . 2_666 ?
O8 Mo04 O7 101.55(13) . . ?
O8 Mo04 O17 164.04(12) . . ?
O8 Mo04 O9 104.67(14) . . ?
O3 Zn1 O4 124.19(10) . 2_577 ?
O3 Zn1 O1 141.41(11) . . ?
O4 Zn1 O1 92.57(11) 2_577 . ?
C19 O3 Zn1 119.8(2) . . ?
Mo02 O10 Mo04 122.86(12) . . ?
Mo02 O13 Mo03 123.41(12) . 2_666 ?
Mo01 O16 Mo02 129.70(12) . 2_666 ?
Mo01 O16 Mo04 131.66(12) . 2_666 ?
Mo04 O16 Mo02 87.98(7) 2_666 2_666 ?
Mo01 O14 Mo02 131.34(13) . . ?
C19 O4 Zn1 149.2(2) . 2_577 ?
Mo04 O7 Mo03 123.39(12) . . ?
C1 O1 Zn1 102.5(2) . . ?
Mo01 O17 Mo03 129.98(12) . . ?
Mo01 O17 Mo04 130.91(12) . . ?
Mo03 O17 Mo04 88.31(8) . . ?
C27 N3 C26 121.6(3) . . ?
C31 N3 C27 120.3(3) . . ?
C31 N3 C26 118.0(3) . . ?
C9 N1 C8 119.9(3) . . ?
C13 N1 C9 120.6(3) . . ?
C13 N1 C8 119.5(3) . . ?
C16 N2 C17 117.1(3) . . ?
C34 N4 C35 117.3(3) . . ?
C10 C11 C14 122.8(3) . . ?
C12 C11 C14 119.5(3) . . ?
C12 C11 C10 117.7(3) . . ?
O3 C19 C20 117.6(3) . . ?
O4 C19 O3 124.4(3) . . ?
O4 C19 C20 118.0(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C25 C20 C19 119.9(3) . . ?
C25 C20 C21 120.2(3) . . ?
C21 C20 C19 119.9(3) . . ?
C28 C29 C32 122.5(3) . . ?
C30 C29 C28 117.5(3) . . ?
C30 C29 C32 119.9(3) . . ?
C18 C14 C11 120.5(3) . . ?
C18 C14 C15 118.0(3) . . ?
C15 C14 C11 121.4(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 119.6(3) . . ?
C7 C2 C1 121.1(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 C8 119.6(3) . . ?
C6 C5 C8 121.0(3) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.2(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C33 C32 C29 122.6(3) . . ?
C33 C32 C36 117.3(3) . . ?
C36 C32 C29 120.2(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C24 C23 C26 120.0(3) . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 C26 120.5(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
N3 C27 C28 121.0(3) . . ?
N3 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N3 C31 H31 119.7 . . ?
N3 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
N3 C26 C23 109.5(3) . . ?
N3 C26 H26A 109.8 . . ?
N3 C26 H26B 109.8 . . ?
C23 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 122.3(3) . . ?
O2 C1 C2 121.1(3) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C14 C18 H18 120.3 . . ?
C17 C18 C14 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
N1 C9 C10 121.0(3) . . ?
N1 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
N1 C13 C12 120.8(3) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N2 C16 H16 118.0 . . ?
N2 C16 C15 124.1(3) . . ?
C15 C16 H16 118.0 . . ?
N4 C34 C33 123.6(3) . . ?
N4 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
N1 C8 C5 109.9(3) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C5 C8 H8A 109.7 . . ?
C5 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N2 C17 C18 122.8(3) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C32 C36 H36 120.1 . . ?
C35 C36 C32 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
N4 C35 C36 122.8(4) . . ?
N4 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C19 O4 -9.2(4) . . . . ?
Zn1 O3 C19 C20 171.1(2) . . . . ?
Zn1 O4 C19 O3 73.8(6) 2_577 . . . ?
Zn1 O4 C19 C20 -106.5(4) 2_577 . . . ?
Zn1 O1 C1 O2 -11.7(4) . . . . ?
Zn1 O1 C1 C2 166.1(2) . . . . ?
O3 C19 C20 C25 -155.0(3) . . . . ?
O3 C19 C20 C21 22.2(5) . . . . ?
O16 Mo01 O14 Mo02 -125.59(15) . . . . ?
O16 Mo01 O17 Mo03 -10.54(19) . . . . ?
O16 Mo01 O17 Mo04 121.97(15) . . . . ?
O14 Mo01 O16 Mo02 124.67(15) . . . 2_666 ?
O14 Mo01 O16 Mo04 -7.98(18) . . . 2_666 ?
O14 Mo01 O17 Mo03 -129.19(15) . . . . ?
O14 Mo01 O17 Mo04 3.31(18) . . . . ?
O4 C19 C20 C25 25.3(4) . . . . ?
O4 C19 C20 C21 -157.5(3) . . . . ?
O17 Mo01 O16 Mo02 6.03(18) . . . 2_666 ?
O17 Mo01 O16 Mo04 -126.62(15) . . . 2_666 ?
O17 Mo01 O14 Mo02 -5.99(19) . . . . ?
N3 C31 C30 C29 1.0(6) . . . . ?
O15 Mo01 O16 Mo02 -114.66(16) . . . 2_666 ?
O15 Mo01 O16 Mo04 112.69(17) . . . 2_666 ?
O15 Mo01 O14 Mo02 114.09(17) . . . . ?
O15 Mo01 O17 Mo03 110.25(17) . . . . ?
O15 Mo01 O17 Mo04 -117.24(16) . . . . ?
N2 C16 C15 C14 0.7(6) . . . . ?
C11 C14 C18 C17 -174.3(3) . . . . ?
C11 C14 C15 C16 174.5(3) . . . . ?
C11 C10 C9 N1 0.0(5) . . . . ?
C11 C12 C13 N1 0.1(5) . . . . ?
C19 C20 C25 C24 174.8(3) . . . . ?
C19 C20 C21 C22 -176.6(3) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C4 C5 C8 N1 -125.3(3) . . . . ?
C29 C28 C27 N3 2.5(5) . . . . ?
C29 C32 C36 C35 -176.4(4) . . . . ?
C14 C11 C10 C9 -177.7(3) . . . . ?
C14 C11 C12 C13 177.8(3) . . . . ?
C14 C18 C17 N2 -1.4(6) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C24 C23 C26 N3 103.3(4) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C33 C32 C36 C35 3.1(6) . . . . ?
C28 C29 C32 C33 28.1(5) . . . . ?
C28 C29 C32 C36 -152.5(4) . . . . ?
C28 C29 C30 C31 2.5(5) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C3 C4 C5 C8 -179.4(3) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
C3 C2 C1 O1 32.5(5) . . . . ?
C3 C2 C1 O2 -149.7(4) . . . . ?
C32 C29 C28 C27 175.2(3) . . . . ?
C32 C29 C30 C31 -176.9(3) . . . . ?
C32 C33 C34 N4 1.2(5) . . . . ?
C32 C36 C35 N4 0.3(7) . . . . ?
C10 C11 C14 C18 -156.0(3) . . . . ?
C10 C11 C14 C15 26.7(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C23 C24 C25 C20 2.5(5) . . . . ?
C23 C22 C21 C20 1.1(6) . . . . ?
C25 C20 C21 C22 0.6(5) . . . . ?
C25 C24 C23 C26 -179.7(3) . . . . ?
C25 C24 C23 C22 -0.8(5) . . . . ?
C27 N3 C31 C30 -2.9(5) . . . . ?
C27 N3 C26 C23 105.1(4) . . . . ?
C31 N3 C27 C28 1.2(5) . . . . ?
C31 N3 C26 C23 -72.0(4) . . . . ?
C26 N3 C27 C28 -175.9(3) . . . . ?
C26 N3 C31 C30 174.2(3) . . . . ?
C26 C23 C22 C21 177.9(4) . . . . ?
C6 C5 C8 N1 57.5(4) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C7 C2 C1 O1 -146.3(3) . . . . ?
C7 C2 C1 O2 31.6(5) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C7 C6 177.3(3) . . . . ?
C22 C23 C26 N3 -75.6(4) . . . . ?
C12 C11 C14 C18 26.5(5) . . . . ?
C12 C11 C14 C15 -150.7(3) . . . . ?
C12 C11 C10 C9 -0.2(5) . . . . ?
C18 C14 C15 C16 -2.8(5) . . . . ?
C9 N1 C13 C12 -0.4(5) . . . . ?
C9 N1 C8 C5 75.2(4) . . . . ?
C21 C20 C25 C24 -2.4(5) . . . . ?
C30 C29 C28 C27 -4.2(5) . . . . ?
C30 C29 C32 C33 -152.5(3) . . . . ?
C30 C29 C32 C36 27.0(5) . . . . ?
C13 N1 C9 C10 0.3(5) . . . . ?
C13 N1 C8 C5 -102.3(3) . . . . ?
C16 N2 C17 C18 -0.7(5) . . . . ?
C34 N4 C35 C36 -3.0(6) . . . . ?
C34 C33 C32 C29 175.7(3) . . . . ?
C34 C33 C32 C36 -3.8(5) . . . . ?
C8 N1 C9 C10 -177.1(3) . . . . ?
C8 N1 C13 C12 177.1(3) . . . . ?
C8 C5 C6 C7 178.3(3) . . . . ?
C17 N2 C16 C15 1.0(5) . . . . ?
C15 C14 C18 C17 3.1(5) . . . . ?
C35 N4 C34 C33 2.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.099 0.167 0.291 26.8 9.1 ?
2 0.028 0.370 -0.057 13.0 0.2 ?
3 -0.028 0.630 0.057 13.0 0.2 ?
4 -0.099 0.833 0.709 26.8 9.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2433274'
loop_
_audit_author_name
_audit_author_address
BHU
;Bohai University
China
;
_audit_update_record             
;
2025-05-17 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C36 H28 Fe N4 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Fe Mo4 N4 O19'
_chemical_formula_weight         1264.26
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6641(8)
_cell_length_b                   14.0351(9)
_cell_length_c                   14.9858(10)
_cell_angle_alpha                62.9040(10)
_cell_angle_beta                 67.2300(10)
_cell_angle_gamma                69.8270(10)
_cell_volume                     2139.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5261
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8226
_reflns_number_total             10603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O17(H17A,H17B), O9(H9A,H9B)
1.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C27(H27A,H27B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C16(H16), C24(H24), C28(H28), C30(H30), C32(H32), C34(H34),
 C36(H36), C9(H9), C19(H19), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo2 Mo 0.54163(2) 0.10303(2) 0.01894(2) 0.02087(6) Uani 1 1 d . . . . .
Mo4 Mo 0.34208(2) 0.19904(2) -0.15839(2) 0.02717(7) Uani 1 1 d . . . . .
Mo1 Mo 0.21694(2) 0.09831(2) 0.10036(2) 0.02702(7) Uani 1 1 d . . . . .
Mo3 Mo 0.63074(2) 0.11505(2) -0.25805(2) 0.02809(7) Uani 1 1 d . . . . .
Fe1 Fe 0.11330(3) 0.37130(3) 0.48046(3) 0.02147(9) Uani 1 1 d . . . . .
O6 O 0.23869(17) 0.11447(16) -0.03955(16) 0.0268(5) Uani 1 1 d . . . . .
O8 O 0.39984(18) 0.15472(17) -0.00258(16) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.29167(18) 0.30117(18) 0.47702(18) 0.0330(5) Uani 1 1 d . . . . .
O4 O 0.03210(18) 0.64227(18) 0.53755(17) 0.0312(5) Uani 1 1 d . . . . .
O10 O 0.53818(18) -0.01936(16) 0.13183(16) 0.0289(5) Uani 1 1 d . . . . .
O12 O 0.64690(18) 0.07187(17) -0.09001(16) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.1356(2) 0.50611(18) 0.48345(18) 0.0352(5) Uani 1 1 d . . . . .
O16 O 0.49986(18) 0.21979(16) -0.21543(16) 0.0278(5) Uani 1 1 d . . . . .
O18 O 0.29252(18) 0.03679(18) 0.20844(17) 0.0313(5) Uani 1 1 d . . . . .
O2 O 0.21154(18) 0.20428(19) 0.45059(19) 0.0357(5) Uani 1 1 d . . . . .
O5 O 0.3143(2) 0.18973(19) -0.25603(18) 0.0381(6) Uani 1 1 d . . . . .
O11 O 0.2709(2) 0.32662(18) -0.1597(2) 0.0402(6) Uani 1 1 d . . . . .
O14 O 0.10181(19) 0.03480(19) 0.15979(18) 0.0368(5) Uani 1 1 d . . . . .
O13 O 0.5792(2) 0.19877(19) 0.03535(19) 0.0394(6) Uani 1 1 d . . . . .
N1 N 1.0428(2) 0.3032(2) -0.3485(2) 0.0273(6) Uani 1 1 d . . . . .
N4 N 0.4552(2) 0.5363(2) 0.77395(19) 0.0250(5) Uani 1 1 d . . . . .
O7 O 0.1583(2) 0.22785(19) 0.0977(2) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.8212(2) 0.0565(2) 0.19450(18) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.1717(2) 0.4446(2) 1.3048(2) 0.0290(6) Uani 1 1 d . . . . .
O15 O 0.6015(2) 0.1175(2) -0.35995(19) 0.0471(6) Uani 1 1 d . . . . .
O19 O 0.7403(2) 0.1836(2) -0.31212(18) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.2263(2) 0.5694(2) 0.5525(2) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.4022(3) 0.4702(2) 0.6056(2) 0.0249(6) Uani 1 1 d . . . . .
H4 H 0.459662 0.406797 0.618584 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6488(3) 0.0573(2) 0.3457(2) 0.0238(6) Uani 1 1 d . . . . .
C8 C 0.3127(2) 0.4757(2) 0.5706(2) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.310783 0.416401 0.559388 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3476(3) 0.5078(2) 0.9810(2) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.4204(2) 0.1622(2) 0.4153(2) 0.0229(6) Uani 1 1 d . . . . .
C14 C 0.8986(2) 0.1658(2) -0.0177(2) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.6196(3) 0.0945(2) 0.4251(2) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.676272 0.083671 0.455700 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4062(3) 0.5589(2) 0.6211(2) 0.0242(6) Uani 1 1 d . . . . .
C20 C 0.1245(3) 0.5724(2) 0.5221(2) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.2839(3) 0.4909(2) 1.0916(2) 0.0269(7) Uani 1 1 d . . . . .
C24 C 0.5065(3) 0.1477(2) 0.4592(2) 0.0241(6) Uani 1 1 d . . . . .
H24 H 0.487938 0.173953 0.511445 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9439(3) 0.2194(2) -0.1324(2) 0.0253(6) Uani 1 1 d . . . . .
C28 C 0.4303(3) 0.4385(3) 0.8434(2) 0.0313(7) Uani 1 1 d . . . . .
H28 H 0.449902 0.380871 0.821520 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3809(3) 0.6062(2) 0.9083(3) 0.0300(7) Uani 1 1 d . . . . .
H30 H 0.368198 0.662884 0.929613 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2949(3) 0.5459(3) 1.1437(2) 0.0290(7) Uani 1 1 d . . . . .
H32 H 0.339444 0.599649 1.108279 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8638(3) 0.0668(2) 0.0229(2) 0.0286(7) Uani 1 1 d . . . . .
H34 H 0.866397 0.036560 -0.021899 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8938(3) 0.2078(3) 0.0523(2) 0.0305(7) Uani 1 1 d . . . . .
H36 H 0.916486 0.273709 0.027886 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2382(3) 0.5194(3) 1.2500(2) 0.0282(7) Uani 1 1 d . . . . .
H9 H 0.247221 0.555874 1.284241 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4492(3) 0.1212(2) 0.3383(2) 0.0273(7) Uani 1 1 d . . . . .
H19 H 0.391649 0.128143 0.310440 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3000(3) 0.2243(3) 0.4506(2) 0.0275(7) Uani 1 1 d . . . . .
C21 C 0.5023(3) 0.5520(3) 0.6608(2) 0.0296(7) Uani 1 1 d . . . . .
H21A H 0.565833 0.491189 0.651857 0.036 Uiso 1 1 calc R U . . .
H21B H 0.532684 0.618640 0.621248 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9104(3) 0.2003(3) -0.2001(2) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.853623 0.159237 -0.173780 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8258(3) 0.0138(3) 0.1287(2) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.802881 -0.052342 0.155189 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9612(3) 0.2420(3) -0.3056(2) 0.0309(7) Uani 1 1 d . . . . .
H3 H 0.938242 0.227403 -0.349223 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0718(3) 0.3242(3) -0.2836(2) 0.0307(7) Uani 1 1 d . . . . .
H25 H 1.126542 0.367987 -0.312249 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5628(3) 0.0702(3) 0.3029(2) 0.0286(7) Uani 1 1 d . . . . .
H13 H 0.581691 0.044423 0.250249 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7738(3) 0.0000(3) 0.3087(2) 0.0292(7) Uani 1 1 d . . . . .
H27A H 0.822046 0.000319 0.345409 0.035 Uiso 1 1 calc R U . . .
H27B H 0.775591 -0.075423 0.323977 0.035 Uiso 1 1 calc R U . . .
C7 C 1.0256(3) 0.2851(3) -0.1762(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H 1.048708 0.302321 -0.134453 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3763(3) 0.4234(3) 0.9463(3) 0.0342(8) Uani 1 1 d . . . . .
H29 H 0.358606 0.355727 0.993457 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4324(3) 0.6194(3) 0.8052(2) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.451772 0.686029 0.756586 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2308(3) 0.6590(3) 0.5665(3) 0.0339(8) Uani 1 1 d . . . . .
H31 H 0.173227 0.722413 0.553671 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8554(3) 0.1514(3) 0.1573(3) 0.0324(7) Uani 1 1 d . . . . .
H2 H 0.852949 0.179337 0.203864 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2104(3) 0.4160(3) 1.1488(3) 0.0373(8) Uani 1 1 d . . . . .
H33 H 0.197833 0.379488 1.116522 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3210(3) 0.6534(3) 0.5997(3) 0.0361(8) Uani 1 1 d . . . . .
H17 H 0.324737 0.713978 0.607784 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1568(3) 0.3962(3) 1.2527(3) 0.0380(8) Uani 1 1 d . . . . .
H35 H 0.107318 0.346609 1.288810 0.046 Uiso 1 1 calc R U . . .
O17 O 0.1410(3) 0.0780(4) 0.3965(4) 0.1002(14) Uani 1 1 d G . . . .
H17A H 0.170878 0.106526 0.417911 0.150 Uiso 1 1 d G U . . .
H17B H 0.183676 0.077568 0.336651 0.150 Uiso 1 1 d G U . . .
O9 O -0.0911(3) 0.0961(4) 0.3990(5) 0.1188(16) Uani 1 1 d G . . . .
H9A H -0.056540 0.148050 0.353777 0.178 Uiso 1 1 d G U . . .
H9B H -0.035916 0.040677 0.411935 0.178 Uiso 1 1 d G 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
Mo2 O8 1.787(2) . ?
Mo2 O10 1.778(2) . ?
Mo2 O12 1.788(2) . ?
Mo2 O13 1.710(2) . ?
Mo4 O6 1.907(2) . ?
Mo4 O8 2.461(2) . ?
Mo4 O10 2.394(2) 2_655 ?
Mo4 O16 1.913(2) . ?
Mo4 O5 1.699(2) . ?
Mo4 O11 1.699(2) . ?
Mo1 O6 1.920(2) . ?
Mo1 O8 2.400(2) . ?
Mo1 O12 2.448(2) 2_655 ?
Mo1 O18 1.908(2) . ?
Mo1 O14 1.698(2) . ?
Mo1 O7 1.698(2) . ?
Mo3 O12 2.382(2) . ?
Mo3 O16 1.916(2) . ?
Mo3 O18 1.930(2) 2_655 ?
Mo3 O15 1.688(2) . ?
Mo3 O19 1.688(2) . ?
Fe1 O1 2.121(2) . ?
Fe1 O4 2.043(2) 2_566 ?
Fe1 O3 2.029(2) . ?
Fe1 O2 2.399(2) . ?
Fe1 N1 2.206(3) 1_456 ?
Fe1 N3 2.255(3) 1_554 ?
O1 C5 1.269(4) . ?
O4 C20 1.261(3) . ?
O3 C20 1.249(3) . ?
O2 C5 1.246(4) . ?
N1 C3 1.346(4) . ?
N1 C25 1.336(4) . ?
N4 C28 1.345(4) . ?
N4 C21 1.499(4) . ?
N4 C15 1.350(4) . ?
N2 C23 1.343(4) . ?
N2 C27 1.488(4) . ?
N2 C2 1.344(4) . ?
N3 C9 1.332(4) . ?
N3 C35 1.340(4) . ?
C1 C8 1.383(4) . ?
C1 C20 1.506(4) . ?
C1 C31 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C8 1.389(4) . ?
C4 C18 1.387(4) . ?
C6 C16 1.385(4) . ?
C6 C13 1.390(4) . ?
C6 C27 1.519(4) . ?
C8 H8 0.9300 . ?
C10 C22 1.481(4) . ?
C10 C30 1.396(4) . ?
C10 C29 1.386(4) . ?
C12 C24 1.394(4) . ?
C12 C19 1.389(4) . ?
C12 C5 1.497(4) . ?
C14 C26 1.486(4) . ?
C14 C34 1.392(4) . ?
C14 C36 1.393(4) . ?
C16 H16 0.9300 . ?
C16 C24 1.383(4) . ?
C18 C21 1.506(4) . ?
C18 C17 1.386(4) . ?
C22 C32 1.390(4) . ?
C22 C33 1.394(4) . ?
C24 H24 0.9300 . ?
C26 C11 1.392(4) . ?
C26 C7 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(4) . ?
C30 H30 0.9300 . ?
C30 C15 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C9 1.396(4) . ?
C34 H34 0.9300 . ?
C34 C23 1.372(4) . ?
C36 H36 0.9300 . ?
C36 C2 1.371(4) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 C13 1.381(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C3 1.373(4) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C7 1.386(4) . ?
C13 H13 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C17 1.379(4) . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.371(4) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
O17 H17A 0.8497 . ?
O17 H17B 0.8502 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8503 . ?

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
O8 Mo2 O12 109.90(10) . . ?
O10 Mo2 O8 108.72(10) . . ?
O10 Mo2 O12 108.55(9) . . ?
O13 Mo2 O8 109.47(10) . . ?
O13 Mo2 O10 110.49(11) . . ?
O13 Mo2 O12 109.69(11) . . ?
O6 Mo4 O8 71.69(8) . . ?
O6 Mo4 O10 79.69(8) . 2_655 ?
O6 Mo4 O16 143.29(9) . . ?
O10 Mo4 O8 76.92(7) 2_655 . ?
O16 Mo4 O8 77.18(8) . . ?
O16 Mo4 O10 74.67(8) . 2_655 ?
O5 Mo4 O6 100.72(10) . . ?
O5 Mo4 O8 163.36(9) . . ?
O5 Mo4 O10 87.25(9) . 2_655 ?
O5 Mo4 O16 103.78(10) . . ?
O5 Mo4 O11 104.93(12) . . ?
O11 Mo4 O6 100.11(10) . . ?
O11 Mo4 O8 91.15(10) . . ?
O11 Mo4 O10 167.56(10) . 2_655 ?
O11 Mo4 O16 99.48(10) . . ?
O6 Mo1 O8 72.98(8) . . ?
O6 Mo1 O12 77.52(8) . 2_655 ?
O8 Mo1 O12 76.62(7) . 2_655 ?
O18 Mo1 O6 143.56(9) . . ?
O18 Mo1 O8 81.49(8) . . ?
O18 Mo1 O12 71.50(8) . 2_655 ?
O14 Mo1 O6 97.90(10) . . ?
O14 Mo1 O8 165.88(9) . . ?
O14 Mo1 O12 91.05(9) . 2_655 ?
O14 Mo1 O18 101.31(10) . . ?
O14 Mo1 O7 104.84(11) . . ?
O7 Mo1 O6 103.04(11) . . ?
O7 Mo1 O8 87.96(10) . . ?
O7 Mo1 O12 163.77(10) . 2_655 ?
O7 Mo1 O18 101.54(11) . . ?
O16 Mo3 O12 80.25(8) . . ?
O16 Mo3 O18 142.06(9) . 2_655 ?
O18 Mo3 O12 72.72(8) 2_655 . ?
O15 Mo3 O12 164.91(11) . . ?
O15 Mo3 O16 101.44(11) . . ?
O15 Mo3 O18 98.33(11) . 2_655 ?
O19 Mo3 O12 89.23(10) . . ?
O19 Mo3 O16 101.59(11) . . ?
O19 Mo3 O18 104.12(11) . 2_655 ?
O19 Mo3 O15 104.96(12) . . ?
O1 Fe1 O2 57.52(8) . . ?
O1 Fe1 N1 96.36(9) . 1_456 ?
O1 Fe1 N3 87.78(9) . 1_554 ?
O4 Fe1 O1 145.15(9) 2_566 . ?
O4 Fe1 O2 87.67(8) 2_566 . ?
O4 Fe1 N1 90.47(9) 2_566 1_456 ?
O4 Fe1 N3 85.64(9) 2_566 1_554 ?
O3 Fe1 O1 88.41(9) . . ?
O3 Fe1 O4 125.54(9) . 2_566 ?
O3 Fe1 O2 144.88(8) . . ?
O3 Fe1 N1 92.16(10) . 1_456 ?
O3 Fe1 N3 88.77(9) . 1_554 ?
N1 Fe1 O2 99.33(9) 1_456 . ?
N1 Fe1 N3 175.78(9) 1_456 1_554 ?
N3 Fe1 O2 82.19(9) 1_554 . ?
Mo4 O6 Mo1 123.28(11) . . ?
Mo2 O8 Mo4 129.56(10) . . ?
Mo2 O8 Mo1 131.51(11) . . ?
Mo1 O8 Mo4 87.69(7) . . ?
C5 O1 Fe1 96.40(19) . . ?
C20 O4 Fe1 117.22(19) . 2_566 ?
Mo2 O10 Mo4 131.30(11) . 2_655 ?
Mo2 O12 Mo1 131.07(10) . 2_655 ?
Mo2 O12 Mo3 130.46(10) . . ?
Mo3 O12 Mo1 88.55(7) . 2_655 ?
C20 O3 Fe1 156.6(2) . . ?
Mo4 O16 Mo3 123.60(11) . . ?
Mo1 O18 Mo3 122.92(11) . 2_655 ?
C5 O2 Fe1 84.21(19) . . ?
C3 N1 Fe1 119.6(2) . 1_654 ?
C25 N1 Fe1 123.4(2) . 1_654 ?
C25 N1 C3 116.9(3) . . ?
C28 N4 C21 118.2(3) . . ?
C28 N4 C15 120.6(3) . . ?
C15 N4 C21 121.1(3) . . ?
C23 N2 C27 119.4(3) . . ?
C23 N2 C2 120.3(3) . . ?
C2 N2 C27 120.3(3) . . ?
C9 N3 Fe1 124.4(2) . 1_556 ?
C9 N3 C35 117.0(3) . . ?
C35 N3 Fe1 117.5(2) . 1_556 ?
C8 C1 C20 119.9(3) . . ?
C8 C1 C31 120.1(3) . . ?
C31 C1 C20 119.9(3) . . ?
C8 C4 H4 119.9 . . ?
C18 C4 H4 119.9 . . ?
C18 C4 C8 120.3(3) . . ?
C16 C6 C13 119.5(3) . . ?
C16 C6 C27 119.6(3) . . ?
C13 C6 C27 120.9(3) . . ?
C1 C8 C4 119.9(3) . . ?
C1 C8 H8 120.1 . . ?
C4 C8 H8 120.1 . . ?
C30 C10 C22 122.8(3) . . ?
C29 C10 C22 119.7(3) . . ?
C29 C10 C30 117.5(3) . . ?
C24 C12 C5 118.9(3) . . ?
C19 C12 C24 119.2(3) . . ?
C19 C12 C5 121.8(3) . . ?
C34 C14 C26 119.2(3) . . ?
C34 C14 C36 118.0(3) . . ?
C36 C14 C26 122.8(3) . . ?
C6 C16 H16 119.8 . . ?
C24 C16 C6 120.4(3) . . ?
C24 C16 H16 119.8 . . ?
C4 C18 C21 120.2(3) . . ?
C17 C18 C4 119.2(3) . . ?
C17 C18 C21 120.7(3) . . ?
O4 C20 C1 117.8(3) . . ?
O3 C20 O4 123.4(3) . . ?
O3 C20 C1 118.8(3) . . ?
C32 C22 C10 122.9(3) . . ?
C32 C22 C33 116.9(3) . . ?
C33 C22 C10 120.2(3) . . ?
C12 C24 H24 119.9 . . ?
C16 C24 C12 120.2(3) . . ?
C16 C24 H24 119.9 . . ?
C11 C26 C14 120.7(3) . . ?
C7 C26 C14 121.7(3) . . ?
C7 C26 C11 117.5(3) . . ?
N4 C28 H28 119.8 . . ?
N4 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C10 C30 H30 120.0 . . ?
C15 C30 C10 120.1(3) . . ?
C15 C30 H30 120.0 . . ?
C22 C32 H32 120.5 . . ?
C22 C32 C9 119.0(3) . . ?
C9 C32 H32 120.5 . . ?
C14 C34 H34 119.9 . . ?
C23 C34 C14 120.2(3) . . ?
C23 C34 H34 119.9 . . ?
C14 C36 H36 120.2 . . ?
C2 C36 C14 119.5(3) . . ?
C2 C36 H36 120.2 . . ?
N3 C9 C32 123.5(3) . . ?
N3 C9 H9 118.3 . . ?
C32 C9 H9 118.3 . . ?
C12 C19 H19 119.8 . . ?
C13 C19 C12 120.4(3) . . ?
C13 C19 H19 119.8 . . ?
O1 C5 C12 117.4(3) . . ?
O2 C5 O1 121.0(3) . . ?
O2 C5 C12 121.6(3) . . ?
N4 C21 C18 109.6(2) . . ?
N4 C21 H21A 109.7 . . ?
N4 C21 H21B 109.7 . . ?
C18 C21 H21A 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C26 C11 H11 120.0 . . ?
C3 C11 C26 120.1(3) . . ?
C3 C11 H11 120.0 . . ?
N2 C23 C34 120.7(3) . . ?
N2 C23 H23 119.7 . . ?
C34 C23 H23 119.7 . . ?
N1 C3 C11 122.8(3) . . ?
N1 C3 H3 118.6 . . ?
C11 C3 H3 118.6 . . ?
N1 C25 H25 117.9 . . ?
N1 C25 C7 124.2(3) . . ?
C7 C25 H25 117.9 . . ?
C6 C13 H13 119.9 . . ?
C19 C13 C6 120.2(3) . . ?
C19 C13 H13 119.9 . . ?
N2 C27 C6 110.1(2) . . ?
N2 C27 H27A 109.6 . . ?
N2 C27 H27B 109.6 . . ?
C6 C27 H27A 109.6 . . ?
C6 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C7 H7 120.8 . . ?
C25 C7 C26 118.4(3) . . ?
C25 C7 H7 120.8 . . ?
C10 C29 H29 119.6 . . ?
C28 C29 C10 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
N4 C15 C30 120.5(3) . . ?
N4 C15 H15 119.8 . . ?
C30 C15 H15 119.8 . . ?
C1 C31 H31 120.2 . . ?
C17 C31 C1 119.6(3) . . ?
C17 C31 H31 120.2 . . ?
N2 C2 C36 121.4(3) . . ?
N2 C2 H2 119.3 . . ?
C36 C2 H2 119.3 . . ?
C22 C33 H33 120.0 . . ?
C35 C33 C22 120.0(3) . . ?
C35 C33 H33 120.0 . . ?
C18 C17 H17 119.5 . . ?
C31 C17 C18 120.9(3) . . ?
C31 C17 H17 119.5 . . ?
N3 C35 C33 123.5(3) . . ?
N3 C35 H35 118.3 . . ?
C33 C35 H35 118.3 . . ?
H17A O17 H17B 109.5 . . ?
H9A O9 H9B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C5 O2 -10.1(3) . . . . ?
Fe1 O1 C5 C12 167.4(2) . . . . ?
Fe1 O4 C20 O3 10.0(4) 2_566 . . . ?
Fe1 O4 C20 C1 -169.84(18) 2_566 . . . ?
Fe1 O3 C20 O4 -76.1(6) . . . . ?
Fe1 O3 C20 C1 103.7(5) . . . . ?
Fe1 O2 C5 O1 8.9(3) . . . . ?
Fe1 O2 C5 C12 -168.5(3) . . . . ?
Fe1 N1 C3 C11 -177.6(2) 1_654 . . . ?
Fe1 N1 C25 C7 177.8(2) 1_654 . . . ?
Fe1 N3 C9 C32 165.1(2) 1_556 . . . ?
Fe1 N3 C35 C33 -165.0(3) 1_556 . . . ?
O8 Mo2 O10 Mo4 126.21(14) . . . 2_655 ?
O8 Mo2 O12 Mo1 -123.22(13) . . . 2_655 ?
O8 Mo2 O12 Mo3 11.13(17) . . . . ?
O10 Mo2 O8 Mo4 -124.31(13) . . . . ?
O10 Mo2 O8 Mo1 7.10(16) . . . . ?
O10 Mo2 O12 Mo1 -4.44(17) . . . 2_655 ?
O10 Mo2 O12 Mo3 129.91(13) . . . . ?
O12 Mo2 O8 Mo4 -5.63(16) . . . . ?
O12 Mo2 O8 Mo1 125.77(13) . . . . ?
O12 Mo2 O10 Mo4 6.69(17) . . . 2_655 ?
O13 Mo2 O8 Mo4 114.90(14) . . . . ?
O13 Mo2 O8 Mo1 -113.69(15) . . . . ?
O13 Mo2 O10 Mo4 -113.63(15) . . . 2_655 ?
O13 Mo2 O12 Mo1 116.37(15) . . . 2_655 ?
O13 Mo2 O12 Mo3 -109.28(15) . . . . ?
N1 C25 C7 C26 0.1(5) . . . . ?
N4 C28 C29 C10 -0.8(5) . . . . ?
C1 C31 C17 C18 -1.2(5) . . . . ?
C4 C18 C21 N4 -103.6(3) . . . . ?
C4 C18 C17 C31 2.1(5) . . . . ?
C6 C16 C24 C12 1.4(4) . . . . ?
C8 C1 C20 O4 158.4(3) . . . . ?
C8 C1 C20 O3 -21.5(4) . . . . ?
C8 C1 C31 C17 -0.7(5) . . . . ?
C8 C4 C18 C21 178.9(3) . . . . ?
C8 C4 C18 C17 -1.1(4) . . . . ?
C10 C22 C32 C9 -175.5(3) . . . . ?
C10 C22 C33 C35 176.4(3) . . . . ?
C10 C30 C15 N4 -2.4(5) . . . . ?
C12 C19 C13 C6 1.4(5) . . . . ?
C14 C26 C11 C3 -173.8(3) . . . . ?
C14 C26 C7 C25 174.2(3) . . . . ?
C14 C34 C23 N2 0.2(5) . . . . ?
C14 C36 C2 N2 -0.6(5) . . . . ?
C16 C6 C13 C19 0.9(5) . . . . ?
C16 C6 C27 N2 -124.1(3) . . . . ?
C18 C4 C8 C1 -0.8(4) . . . . ?
C20 C1 C8 C4 -175.6(3) . . . . ?
C20 C1 C31 C17 176.6(3) . . . . ?
C22 C10 C30 C15 -175.4(3) . . . . ?
C22 C10 C29 C28 177.0(3) . . . . ?
C22 C32 C9 N3 -1.1(5) . . . . ?
C22 C33 C35 N3 -0.8(6) . . . . ?
C24 C12 C19 C13 -2.3(4) . . . . ?
C24 C12 C5 O1 32.5(4) . . . . ?
C24 C12 C5 O2 -150.0(3) . . . . ?
C26 C14 C34 C23 177.6(3) . . . . ?
C26 C14 C36 C2 -177.3(3) . . . . ?
C26 C11 C3 N1 -0.8(5) . . . . ?
C28 N4 C21 C18 72.1(3) . . . . ?
C28 N4 C15 C30 -1.5(5) . . . . ?
C30 C10 C22 C32 -28.7(5) . . . . ?
C30 C10 C22 C33 152.3(3) . . . . ?
C30 C10 C29 C28 -3.0(5) . . . . ?
C32 C22 C33 C35 -2.6(5) . . . . ?
C34 C14 C26 C11 26.0(4) . . . . ?
C34 C14 C26 C7 -150.3(3) . . . . ?
C34 C14 C36 C2 -0.1(5) . . . . ?
C36 C14 C26 C11 -156.8(3) . . . . ?
C36 C14 C26 C7 26.9(4) . . . . ?
C36 C14 C34 C23 0.3(4) . . . . ?
C9 N3 C35 C33 3.4(5) . . . . ?
C19 C12 C24 C16 0.9(4) . . . . ?
C19 C12 C5 O1 -145.8(3) . . . . ?
C19 C12 C5 O2 31.7(4) . . . . ?
C5 C12 C24 C16 -177.4(3) . . . . ?
C5 C12 C19 C13 175.9(3) . . . . ?
C21 N4 C28 C29 -173.4(3) . . . . ?
C21 N4 C15 C30 175.0(3) . . . . ?
C21 C18 C17 C31 -177.9(3) . . . . ?
C11 C26 C7 C25 -2.2(4) . . . . ?
C23 N2 C27 C6 -101.3(3) . . . . ?
C23 N2 C2 C36 1.1(5) . . . . ?
C3 N1 C25 C7 1.7(5) . . . . ?
C25 N1 C3 C11 -1.3(5) . . . . ?
C13 C6 C16 C24 -2.3(4) . . . . ?
C13 C6 C27 N2 57.7(4) . . . . ?
C27 N2 C23 C34 176.9(3) . . . . ?
C27 N2 C2 C36 -176.7(3) . . . . ?
C27 C6 C16 C24 179.4(3) . . . . ?
C27 C6 C13 C19 179.2(3) . . . . ?
C7 C26 C11 C3 2.6(5) . . . . ?
C29 C10 C22 C32 151.3(3) . . . . ?
C29 C10 C22 C33 -27.7(5) . . . . ?
C29 C10 C30 C15 4.6(5) . . . . ?
C15 N4 C28 C29 3.2(5) . . . . ?
C15 N4 C21 C18 -104.5(3) . . . . ?
C31 C1 C8 C4 1.7(4) . . . . ?
C31 C1 C20 O4 -18.9(4) . . . . ?
C31 C1 C20 O3 161.2(3) . . . . ?
C2 N2 C23 C34 -0.9(5) . . . . ?
C2 N2 C27 C6 76.4(4) . . . . ?
C33 C22 C32 C9 3.5(5) . . . . ?
C17 C18 C21 N4 76.4(4) . . . . ?
C35 N3 C9 C32 -2.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.039 0.128 0.557 11.4 0.0 ?
2 0.000 0.500 0.000 143.4 29.2 ?
3 0.039 0.872 0.443 11.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
