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

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

data_mo1_sq
_database_code_depnum_ccdc_archive 'CCDC 1991923'
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H43 Mo2 N5 O16'
_chemical_formula_weight         1325.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   24.2727(9)
_cell_length_b                   35.9510(13)
_cell_length_c                   7.6427(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6669.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      25.124

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.433
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
'SADABS 2014/5 (Bruker, 2014) was used for absorption correction. 
R(int) was 0.0870 before and 0.0747 after correction. 
The Ratio of minimum to maximum transmission is 0.9939. 
The λ/2 correction factor is not present.' 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18695
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         18.838
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.434
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.434
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.434
_reflns_number_total             2664
_reflns_number_gt                2320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
Based on the squeezed result, it is corresponding to 2 DMF molecules and 5 H2O molecules . 
The results are consistent with the TG analysis. 
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+140.7050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2664
_refine_ls_number_parameters     321
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33908(4) 0.71448(3) 0.03829(14) 0.0267(6) Uani 1 1 d . . . . .
O1 O 0.2844(4) 0.7500 -0.0268(15) 0.036(3) Uani 1 2 d S T P . .
O2 O 0.3972(4) 0.7500 0.0070(14) 0.027(3) Uani 1 2 d S T P . .
O4 O 0.2844(4) 0.6725(2) -0.0394(13) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.3987(3) 0.6717(2) -0.0251(13) 0.036(2) Uani 1 1 d . . . . .
O6 O 0.3365(3) 0.7064(2) 0.2521(11) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.2140(4) 0.6885(3) 0.1339(14) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.3603(4) 0.7007(2) -0.2450(11) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.1995(6) 0.6397(4) -0.0663(18) 0.037(4) Uani 1 1 d . . . . .
C1 C 0.2370(7) 0.6692(4) 0.018(2) 0.038(4) Uani 1 1 d . . . . .
C6 C 0.4630(5) 0.5902(3) -0.3751(19) 0.034(3) Uani 1 1 d . U . . .
H6 H 0.4826 0.5698 -0.3343 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4527(5) 0.5946(4) -0.5525(17) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.1502(7) 0.6304(5) 0.009(2) 0.069(5) Uani 1 1 d . . . . .
H4 H 0.1397 0.6414 0.1134 0.082 Uiso 1 1 calc R U . . .
C7 C 0.4152(5) 0.6475(3) -0.3169(18) 0.033(4) Uani 1 1 d . . . . .
C10 C 0.1162(6) 0.6048(5) -0.070(2) 0.063(5) Uani 1 1 d . . . . .
H10 H 0.0832 0.5983 -0.0165 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4066(6) 0.6516(4) -0.4934(19) 0.043(4) Uani 1 1 d . U . . .
H8 H 0.3869 0.6720 -0.5345 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4265(6) 0.6259(4) -0.6099(19) 0.045(4) Uani 1 1 d . . . . .
H9 H 0.4221 0.6298 -0.7294 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2161(6) 0.6224(4) -0.212(2) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.2513 0.6270 -0.2549 0.070 Uiso 1 1 calc R U . . .
N2 N 0.5260(4) 0.5517(3) -0.9434(14) 0.038(3) Uani 1 1 d . . . . .
N1 N 0.4511(4) 0.5010(3) -0.7809(15) 0.040(3) Uani 1 1 d . . . . .
H1 H 0.4734 0.4998 -0.8682 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0638(5) 0.5727(4) -0.4625(18) 0.034(4) Uani 1 1 d . U . . .
C16 C 0.0713(7) 0.6081(4) -0.546(2) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.0955 0.6266 -0.5090 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5381(6) 0.6102(4) -0.816(2) 0.047(4) Uani 1 1 d . . . . .
H24 H 0.5342 0.6302 -0.7399 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4436(6) 0.6170(4) -0.2597(18) 0.043(4) Uani 1 1 d . . . . .
H25 H 0.4501 0.6141 -0.1405 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0918(6) 0.5611(4) -0.3124(18) 0.043(4) Uani 1 1 d . . . . .
C18 C 0.4701(5) 0.5655(4) -0.6804(18) 0.034(4) Uani 1 1 d . . . . .
C12 C 0.1812(7) 0.5969(4) -0.303(2) 0.066(5) Uani 1 1 d . . . . .
H12 H 0.1919 0.5862 -0.4079 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0853(5) 0.5272(4) -0.2293(18) 0.043(4) Uani 1 1 d . . . . .
C19 C 0.4454(6) 0.5310(4) -0.6686(18) 0.042(4) Uani 1 1 d . . . . .
C20 C 0.5088(6) 0.5747(3) -0.8077(18) 0.035(4) Uani 1 1 d . U . . .
C13 C 0.1302(6) 0.5888(3) -0.2262(19) 0.036(4) Uani 1 1 d . . . . .
C22 C 0.4025(7) 0.5215(4) -0.548(2) 0.061(5) Uani 1 1 d . U . . .
H22 H 0.3887 0.5369 -0.4599 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3908(6) 0.6750(4) -0.193(2) 0.040(4) Uani 1 1 d . . . . .
C27 C 0.1142(6) 0.5126(4) -0.0811(19) 0.056(5) Uani 1 1 d . . . . .
H27 H 0.1408 0.5254 -0.0176 0.067 Uiso 1 1 calc R U . . .
O1W O 0.1892(4) 0.7500 0.0865(12) 0.008(2) Uiso 1 2 d S . P . .
N3 N 0.2761(9) 0.7500 0.552(3) 0.087(6) Uiso 1 2 d S . P . .
C29 C 0.2455(9) 0.7155(5) 0.554(3) 0.115(7) Uiso 1 1 d . . . . .
H29A H 0.2708 0.6949 0.5525 0.172 Uiso 1 1 calc R U . . .
H29B H 0.2234 0.7143 0.6580 0.172 Uiso 1 1 calc R U . . .
H29C H 0.2221 0.7143 0.4529 0.172 Uiso 1 1 calc R U . . .
O2W O 0.1345(10) 0.7500 -0.163(3) 0.154(9) Uiso 1 2 d S . P . .
O3W O 0.1100(10) 0.7500 0.280(3) 0.158(9) Uiso 1 2 d S . P . .
O4W O 0.5207(15) 0.7500 0.293(5) 0.244(15) Uiso 1 2 d S . P . .


_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 O6 1.660(9) . ?
Mo1 O1 1.908(8) . ?
Mo1 O2 1.919(8) . ?
Mo1 O4 2.094(9) . ?
Mo1 O5 2.167(8) . ?
Mo1 O3 2.280(8) . ?
Mo1 Mo1 2.554(2) 7_575 ?
Mo1 C26 2.590(13) . ?
O1 Mo1 1.908(8) 7_575 ?
O2 Mo1 1.919(8) 7_575 ?
O4 C1 1.238(17) . ?
O5 C26 1.302(16) . ?
O7 C1 1.254(16) . ?
O3 C26 1.248(16) . ?
C3 C11 1.337(19) . ?
C3 C4 1.369(19) . ?
C3 C1 1.54(2) . ?
C6 C25 1.387(17) . ?
C6 C5 1.388(18) . ?
C5 C9 1.363(18) . ?
C5 C18 1.493(18) . ?
C4 C10 1.37(2) . ?
C7 C25 1.368(18) . ?
C7 C8 1.374(18) . ?
C7 C26 1.493(18) . ?
C10 C13 1.367(19) . ?
C8 C9 1.371(18) . ?
C11 C12 1.43(2) . ?
N2 C15 1.390(16) 6_654 ?
N2 C20 1.391(16) . ?
N1 C19 1.388(16) . ?
N1 C17 1.401(16) 2_564 ?
C15 N2 1.390(16) 6_554 ?
C15 C14 1.397(18) . ?
C15 C16 1.435(19) . ?
C16 C24 1.332(19) 6_554 ?
C24 C16 1.332(19) 6_654 ?
C24 C20 1.464(18) . ?
C14 C17 1.381(19) . ?
C14 C13 1.516(19) . ?
C18 C19 1.380(17) . ?
C18 C20 1.391(17) . ?
C12 C13 1.400(19) . ?
C17 N1 1.401(16) 2_565 ?
C17 C27 1.432(19) . ?
C19 C22 1.435(19) . ?
C22 C27 1.316(18) 2_564 ?
C27 C22 1.316(18) 2_565 ?
N3 C29 1.45(2) . ?
N3 C29 1.45(2) 7_575 ?

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
O6 Mo1 O1 110.3(5) . . ?
O6 Mo1 O2 105.5(4) . . ?
O1 Mo1 O2 91.9(3) . . ?
O6 Mo1 O4 97.4(4) . . ?
O1 Mo1 O4 88.1(4) . . ?
O2 Mo1 O4 155.5(4) . . ?
O6 Mo1 O5 97.0(4) . . ?
O1 Mo1 O5 151.8(4) . . ?
O2 Mo1 O5 87.3(3) . . ?
O4 Mo1 O5 81.3(4) . . ?
O6 Mo1 O3 154.9(4) . . ?
O1 Mo1 O3 93.2(4) . . ?
O2 Mo1 O3 81.9(4) . . ?
O4 Mo1 O3 73.6(4) . . ?
O5 Mo1 O3 58.8(3) . . ?
O6 Mo1 Mo1 100.0(3) . 7_575 ?
O1 Mo1 Mo1 48.0(2) . 7_575 ?
O2 Mo1 Mo1 48.3(2) . 7_575 ?
O4 Mo1 Mo1 136.0(3) . 7_575 ?
O5 Mo1 Mo1 135.2(2) . 7_575 ?
O3 Mo1 Mo1 102.5(2) . 7_575 ?
O6 Mo1 C26 126.5(5) . . ?
O1 Mo1 C26 121.7(5) . . ?
O2 Mo1 C26 85.6(4) . . ?
O4 Mo1 C26 73.7(4) . . ?
O5 Mo1 C26 30.1(4) . . ?
O3 Mo1 C26 28.8(4) . . ?
Mo1 Mo1 C26 123.2(3) 7_575 . ?
Mo1 O1 Mo1 84.0(4) 7_575 . ?
Mo1 O2 Mo1 83.5(4) 7_575 . ?
C1 O4 Mo1 123.9(9) . . ?
C26 O5 Mo1 93.2(8) . . ?
C26 O3 Mo1 89.5(8) . . ?
C11 C3 C4 119.7(13) . . ?
C11 C3 C1 119.5(14) . . ?
C4 C3 C1 120.7(14) . . ?
O4 C1 O7 127.7(14) . . ?
O4 C1 C3 117.8(14) . . ?
O7 C1 C3 114.4(15) . . ?
C25 C6 C5 118.8(12) . . ?
C9 C5 C6 119.5(12) . . ?
C9 C5 C18 119.9(12) . . ?
C6 C5 C18 120.6(12) . . ?
C3 C4 C10 120.5(15) . . ?
C25 C7 C8 118.5(13) . . ?
C25 C7 C26 122.0(13) . . ?
C8 C7 C26 119.5(13) . . ?
C13 C10 C4 121.0(14) . . ?
C9 C8 C7 120.8(13) . . ?
C5 C9 C8 120.7(13) . . ?
C3 C11 C12 121.7(14) . . ?
C15 N2 C20 105.1(10) 6_654 . ?
C19 N1 C17 109.1(10) . 2_564 ?
N2 C15 C14 125.7(12) 6_554 . ?
N2 C15 C16 109.7(12) 6_554 . ?
C14 C15 C16 124.6(13) . . ?
C24 C16 C15 108.9(13) 6_554 . ?
C16 C24 C20 106.2(12) 6_654 . ?
C7 C25 C6 121.6(13) . . ?
C17 C14 C15 125.8(13) . . ?
C17 C14 C13 116.7(12) . . ?
C15 C14 C13 117.3(12) . . ?
C19 C18 C20 123.5(12) . . ?
C19 C18 C5 117.6(12) . . ?
C20 C18 C5 118.9(11) . . ?
C13 C12 C11 117.1(14) . . ?
C14 C17 N1 125.4(12) . 2_565 ?
C14 C17 C27 129.2(13) . . ?
N1 C17 C27 105.4(12) 2_565 . ?
C18 C19 N1 128.0(12) . . ?
C18 C19 C22 124.9(13) . . ?
N1 C19 C22 106.6(12) . . ?
C18 C20 N2 125.7(12) . . ?
C18 C20 C24 124.3(13) . . ?
N2 C20 C24 109.9(11) . . ?
C10 C13 C12 119.7(13) . . ?
C10 C13 C14 120.3(14) . . ?
C12 C13 C14 119.9(14) . . ?
C27 C22 C19 108.6(13) 2_564 . ?
O3 C26 O5 118.0(11) . . ?
O3 C26 C7 121.5(14) . . ?
O5 C26 C7 120.4(14) . . ?
O3 C26 Mo1 61.7(6) . . ?
O5 C26 Mo1 56.7(6) . . ?
C7 C26 Mo1 171.3(9) . . ?
C22 C27 C17 110.3(13) 2_565 . ?
C29 N3 C29 118(2) . 7_575 ?

_refine_diff_density_max         1.656
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.122

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (Version = 180518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 0.000 -0.008 404 111 ' '
2 0.750 0.000 -0.038 404 111 ' '
3 0.966 0.250 0.257 198 35 ' '
4 0.466 0.250 0.242 199 35 ' '
5 0.250 0.500 -0.028 404 111 ' '
6 0.750 0.500 -0.056 404 111 ' '
7 0.034 0.750 -0.258 198 35 ' '
8 0.534 0.750 -0.243 198 35 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.678
0 2 0 1.133
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL test1 in Pnma
CELL   24.2727   35.9510    7.6427     90.00     90.00     90.00
SPGR Pnma
# Solvent Accessible Volume =      2405
# Electrons Found in S.A.V. =       586
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.434 0.243 0.252 !       2.55 eA-3
C102 0.291 0.947 0.082 !       2.31 eA-3
Q103 0.930 0.203 0.232 !       2.31 eA-3
C104 0.294 0.936 0.139 !       2.25 eA-3
C105 0.842 0.921 0.517 !       2.02 eA-3
Q106 0.500 0.500 0.000 !       1.89 eA-3
C107 0.780 0.573 0.248 !       1.67 eA-3
C108 0.681 0.449 0.967 !       1.66 eA-3
Q109 0.005 0.248 0.375 !       1.60 eA-3
C110 0.282 0.984 0.066 !       1.56 eA-3
C111 0.249 0.461 0.686 !       1.42 eA-3
Q112 0.993 0.710 0.205 !       1.29 eA-3
Q113 0.954 0.736 0.058 !       1.27 eA-3
C114 0.176 0.485 0.409 !       1.22 eA-3
C115 0.765 0.458 0.656 !       1.19 eA-3
Q116 0.042 0.747 0.875 !       1.14 eA-3
Q117 0.469 0.253 0.719 !       1.14 eA-3
C118 0.486 0.211 0.166 !       1.14 eA-3
C119 0.641 0.461 0.073 !       1.09 eA-3
Q120 0.437 0.753 0.625 !       1.08 eA-3
C121 0.685 0.451 0.237 !       1.05 eA-3
Q122 0.006 0.768 0.986 !       1.01 eA-3
C123 0.803 0.475 0.702 !       0.98 eA-3
Q124 0.533 0.778 0.687 !       0.95 eA-3
Q125 0.275 0.928 0.969 !       0.95 eA-3
Q126 0.491 0.206 0.439 !       0.94 eA-3
C127 0.246 0.506 0.254 !       0.94 eA-3
Q128 0.813 0.583 0.617 !       0.93 eA-3
Q129 0.562 0.484 0.153 !       0.92 eA-3
Q130 0.391 0.964 0.053 !       0.88 eA-3
C131 0.736 0.995 0.108 !       0.87 eA-3
Q132 0.837 0.751 0.437 !       0.85 eA-3
Q133 0.040 0.732 0.438 !       0.84 eA-3
C134 0.764 0.055 0.947 !       0.82 eA-3
Q135 0.180 0.010 0.065 !       0.80 eA-3
C136 0.005 0.290 0.207 !       0.80 eA-3
C137 0.995 0.710 0.793 !       0.80 eA-3
Q138 0.326 0.601 0.380 !       0.79 eA-3
Q139 0.503 0.250 0.406 !       0.77 eA-3
Q140 0.969 0.305 0.560 !       0.76 eA-3
C141 0.813 0.991 0.738 !       0.76 eA-3
Q142 0.927 0.164 0.241 !       0.76 eA-3
C143 0.235 0.014 0.081 !       0.75 eA-3
Q144 0.438 0.269 0.728 !       0.74 eA-3
Q145 0.938 0.231 0.772 !       0.74 eA-3
Q146 0.319 0.034 0.005 !       0.74 eA-3
Q147 0.319 0.749 0.469 !       0.73 eA-3
Q148 0.078 0.725 0.303 !       0.73 eA-3
Q149 0.765 0.912 0.862 !       0.73 eA-3
Q150 0.703 0.419 0.215 !       0.70 eA-3
Q151 0.422 0.251 0.125 !       0.69 eA-3
Q152 0.795 0.496 0.278 !       0.68 eA-3
Q153 0.930 0.217 0.055 !       0.67 eA-3
Q154 0.196 0.713 0.483 !       0.67 eA-3
Q155 0.343 0.972 0.251 !       0.66 eA-3
C156 0.781 0.523 0.831 !       0.66 eA-3
Q157 0.600 0.426 0.112 !       0.65 eA-3
Q158 0.227 0.749 0.406 !       0.65 eA-3
Q159 0.148 0.969 0.373 !       0.65 eA-3
C160 0.781 0.554 0.892 !       0.65 eA-3
Q161 0.372 0.164 0.287 !       0.64 eA-3
Q162 0.500 0.782 0.165 !       0.63 eA-3
Q163 0.607 0.517 0.213 !       0.63 eA-3
Q164 0.194 0.936 0.151 !       0.63 eA-3
Q165 0.994 0.305 0.709 !       0.63 eA-3
Q166 0.590 0.728 0.039 !       0.63 eA-3
C167 0.984 0.781 0.860 !       0.62 eA-3
Q168 0.907 0.236 0.484 !       0.61 eA-3
Q169 0.860 0.495 0.535 !       0.61 eA-3
Q170 0.088 0.801 0.467 !       0.61 eA-3
C171 0.453 0.211 0.062 !       0.61 eA-3
Q172 0.054 0.805 0.340 !       0.60 eA-3
Q173 0.554 0.780 0.450 !       0.60 eA-3
Q174 0.889 0.253 0.000 !       0.60 eA-3
Q175 0.844 0.811 0.584 !       0.60 eA-3
C176 0.446 0.321 0.577 !       0.60 eA-3
Q177 0.827 0.571 0.148 !       0.59 eA-3
Q178 0.539 0.695 0.319 !       0.59 eA-3
Q179 0.017 0.229 0.561 !       0.59 eA-3
C180 0.816 0.589 0.898 !       0.59 eA-3
Q181 0.205 0.649 0.429 !       0.59 eA-3
C182 0.740 0.361 0.608 !       0.58 eA-3
Q183 0.351 0.017 0.932 !       0.58 eA-3
C184 0.849 0.892 0.407 !       0.58 eA-3
Q185 0.572 0.080-0.017 !       0.57 eA-3
Q186 0.063 0.433 0.463 !       0.57 eA-3
Q187 0.625 0.052 0.256 !       0.55 eA-3
Q188 0.036 0.287 0.331 !       0.55 eA-3
Q189 0.784 0.791 0.473 !       0.54 eA-3
C190 0.959 0.183 0.250 !       0.54 eA-3
Q191 0.124 0.750 0.250 !       0.53 eA-3
Q192 0.982 0.329 0.348 !       0.52 eA-3
Q193 0.444 0.961 0.047 !       0.52 eA-3
Q194 0.366 0.572 0.309 !       0.51 eA-3
Q195 0.204 0.893 0.385 !       0.51 eA-3
Q196 0.345 0.829 0.055 !       0.51 eA-3
Q197 0.947 0.795 0.033 !       0.50 eA-3
;

# start Validation Reply Form
_vrf_CHEMW01_mo1_sq              
;
PROBLEM: The ratio of given/expected molecular weigh as calculated
from the _chemical_formula_sum lies outside
the range 0.90<>1.10
RESPONSE: The squeezed solvent molecues were added to the formula
according to the squeeze results and TG results.
;
_vrf_THETM01_mo1_sq              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: These crystals were weakly diffracting and diffracted poorly 
at higher resolution.Therefore the data were cut at theta = 18.838 degree. 
;
_vrf_PLAT430_mo1_sq              
;
PROBLEM: Short Inter D...A Contact  O1       ..O1W      .       2.47 Ang.  
RESPONSE: These close contacts arise between water molecules which are 
presumably hydrogen bonded.
;
_vrf_PLAT306_mo1_sq              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ..O1W Check 
RESPONSE:This is a water molecule of crystallization. 
The H atoms could not be located in this heavy atom containing structure.
;
# end Validation Reply Form
