# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

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

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1571186'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H32 Mo2 N4 O17, 4(H2O)'
_chemical_formula_sum            'C34 H40 Mo2 N4 O21'
_chemical_formula_weight         1032.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6690(15)
_cell_length_b                   13.2521(12)
_cell_length_c                   15.392(2)
_cell_angle_alpha                97.117(9)
_cell_angle_beta                 104.178(11)
_cell_angle_gamma                115.420(11)
_cell_volume                     2011.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2373
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.1639
_cell_measurement_theta_min      3.0655
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11637
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.254
_diffrn_reflns_theta_max         62.254
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4400
_reflns_number_total             6264
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.444
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.296
_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)+(0.1315P)²+4.9044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2387
_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
 C6-C7
 1.5 with sigma of 0.2
 C7-O7 = C7-O6
 1.3 with sigma of 0.2
 O4W-O5
 -4.5 with sigma of 0.2
3. Others
 Fixed 1: DFIX(-4.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C20(H20A,H20B), C22(H22A,H22B),
 C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C11(H11), C10(H10), C9(H9), C8(H8),
 C34(H34), C33(H33), C32(H32), C31(H31), C28(H28), C27(H27), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.15177(8) 0.65148(6) 0.71588(5) 0.0341(3) Uani 1 1 d . . . . .
Mo2 Mo 0.49641(8) 0.85014(7) 0.72185(5) 0.0351(3) Uani 1 1 d . . . . .
N2 N 0.0710(8) 0.7401(7) 0.6254(6) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.2044(9) 0.8315(7) 0.8021(6) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.3970(8) 0.7933(6) 0.5628(5) 0.0341(18) Uani 1 1 d . . . . .
N3 N 0.4355(8) 0.9784(7) 0.6751(6) 0.0366(19) Uani 1 1 d . . . . .
O1 O 0.2174(7) 0.6092(6) 0.8277(5) 0.0393(16) Uani 1 1 d . . . . .
O2 O -0.0112(8) 0.6011(7) 0.7625(6) 0.053(2) Uani 1 1 d . . . . .
O3 O -0.1114(10) 0.4913(11) 0.8460(8) 0.098(4) Uani 1 1 d . . . . .
O4 O 0.3912(19) 0.7573(14) 1.0573(12) 0.192(10) Uani 1 1 d . . . . .
O5 O 0.3622(13) 0.5826(11) 1.0206(9) 0.109(4) Uani 1 1 d D . . . .
O7 O 0.144(2) 0.209(2) 0.7358(16) 0.203(8) Uiso 1 1 d D . . . .
O6 O -0.0504(17) 0.1665(13) 0.7277(11) 0.124(5) Uiso 1 1 d D . . . .
C7 C 0.045(4) 0.228(3) 0.743(2) 0.160(10) Uiso 1 1 d D . . . .
O9 O 0.3245(7) 0.7372(5) 0.7122(4) 0.0383(16) Uani 1 1 d . . . . .
O8 O 0.0845(8) 0.5387(6) 0.6228(5) 0.055(2) Uani 1 1 d . . . . .
O17 O 0.5492(8) 0.9315(7) 0.8287(5) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.5635(7) 0.7384(6) 0.7229(5) 0.0445(17) Uani 1 1 d . . . . .
O11 O 0.6709(7) 0.9357(6) 0.6913(6) 0.0466(18) Uani 1 1 d . . . . .
O12 O 0.8745(8) 0.9506(7) 0.7147(8) 0.072(3) Uani 1 1 d . . . . .
O13 O 0.6577(9) 0.7450(8) 0.5462(6) 0.065(2) Uani 1 1 d . . . . .
O14 O 0.6662(10) 0.5812(7) 0.5326(8) 0.077(3) Uani 1 1 d . . . . .
O15 O 0.8616(16) 0.7840(13) 1.0333(11) 0.132(5) Uiso 1 1 d . . . . .
O16 O 1.054(2) 0.8350(19) 1.0142(16) 0.204(9) Uiso 1 1 d . . . . .
C1 C 0.1244(12) 0.5463(11) 0.8712(9) 0.054(3) Uani 1 1 d . . . . .
C2 C -0.0127(13) 0.5422(12) 0.8236(10) 0.066(4) Uani 1 1 d . . . . .
C3 C 0.1782(15) 0.6179(14) 0.9759(9) 0.075(4) Uani 1 1 d . . . . .
H3A H 0.1586 0.6836 0.9781 0.090 Uiso 1 1 calc R . . . .
H3B H 0.1284 0.5677 1.0109 0.090 Uiso 1 1 calc R . . . .
C4 C 0.323(2) 0.6631(16) 1.0222(10) 0.090(6) Uani 1 1 d . . . . .
C5 C 0.1022(17) 0.4298(13) 0.8624(11) 0.084(4) Uiso 1 1 d . . . . .
H5A H 0.0242 0.3863 0.8821 0.100 Uiso 1 1 calc R . . . .
H5B H 0.1819 0.4313 0.9051 0.100 Uiso 1 1 calc R . . . .
C6 C 0.0758(16) 0.3652(13) 0.7643(11) 0.080(4) Uiso 1 1 d D . . . .
H6A H 0.1548 0.4099 0.7460 0.096 Uiso 1 1 calc R . . . .
H6B H -0.0019 0.3673 0.7224 0.096 Uiso 1 1 calc R . . . .
C18 C 0.7064(12) 0.7846(10) 0.7404(9) 0.055(3) Uani 1 1 d . . . . .
C19 C 0.7574(12) 0.8991(10) 0.7116(9) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.7327(13) 0.6961(10) 0.6883(9) 0.055(3) Uani 1 1 d . . . . .
H20A H 0.8305 0.7223 0.7090 0.066 Uiso 1 1 calc R . . . .
H20B H 0.6875 0.6213 0.7031 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6814(12) 0.6791(10) 0.5839(10) 0.055(3) Uani 1 1 d . . . . .
C22 C 0.7722(18) 0.8052(15) 0.8465(12) 0.093(5) Uiso 1 1 d . . . . .
H22A H 0.7671 0.8722 0.8780 0.111 Uiso 1 1 calc R . . . .
H22B H 0.7131 0.7371 0.8640 0.111 Uiso 1 1 calc R . . . .
C23 C 0.901(3) 0.825(3) 0.886(2) 0.168(11) Uiso 1 1 d . . . . .
H23A H 0.9656 0.9058 0.8909 0.202 Uiso 1 1 calc R . . . .
H23B H 0.9194 0.7730 0.8455 0.202 Uiso 1 1 calc R . . . .
C24 C 0.921(2) 0.8025(18) 0.9811(16) 0.116(7) Uiso 1 1 d . . . . .
C17 C -0.0007(11) 0.6846(10) 0.5339(8) 0.052(3) Uani 1 1 d . . . . .
H17 H -0.0129 0.6098 0.5097 0.062 Uiso 1 1 calc R . . . .
C16 C -0.0560(13) 0.7357(11) 0.4757(8) 0.061(3) Uani 1 1 d . . . . .
H16 H -0.1059 0.6963 0.4121 0.073 Uiso 1 1 calc R . . . .
C15 C -0.0378(13) 0.8434(12) 0.5108(9) 0.063(4) Uani 1 1 d . . . . .
H15 H -0.0739 0.8801 0.4715 0.075 Uiso 1 1 calc R . . . .
C14 C 0.0325(13) 0.8980(11) 0.6027(8) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.0462 0.9732 0.6272 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0833(10) 0.8448(9) 0.6595(7) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.1592(10) 0.8963(9) 0.7592(7) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.1877(12) 1.0045(9) 0.8091(8) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.1529 1.0490 0.7795 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2649(14) 1.0459(11) 0.8997(9) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.2836 1.1192 0.9338 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3161(15) 0.9827(11) 0.9425(9) 0.067(4) Uani 1 1 d . . . . .
H9 H 0.3715 1.0118 1.0059 0.080 Uiso 1 1 calc R . . . .
C8 C 0.2851(13) 0.8733(10) 0.8906(7) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.3218 0.8291 0.9187 0.063 Uiso 1 1 calc R . . . .
C34 C 0.3696(11) 0.6908(9) 0.5115(7) 0.043(2) Uani 1 1 d . . . . .
H34 H 0.3915 0.6400 0.5418 0.052 Uiso 1 1 calc R . . . .
C33 C 0.3115(12) 0.6578(10) 0.4176(8) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.2910 0.5841 0.3830 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2833(13) 0.7315(11) 0.3739(9) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.2475 0.7112 0.3080 0.076 Uiso 1 1 calc R . . . .
C31 C 0.3070(12) 0.8368(10) 0.4255(8) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.2846 0.8877 0.3956 0.061 Uiso 1 1 calc R . . . .
C30 C 0.3634(9) 0.8656(8) 0.5206(7) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.3867(9) 0.9706(8) 0.5841(7) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.3543(12) 1.0511(10) 0.5545(8) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.3151 1.0413 0.4902 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3791(13) 1.1481(10) 0.6199(9) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.3606 1.2066 0.6008 0.066 Uiso 1 1 calc R . . . .
C26 C 0.4297(13) 1.1559(9) 0.7098(9) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.4474 1.2207 0.7555 0.065 Uiso 1 1 calc R . . . .
C25 C 0.4563(12) 1.0704(10) 0.7366(8) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.4906 1.0771 0.8009 0.061 Uiso 1 1 calc R . . . .
O2W O -0.3686(12) 0.4545(10) 0.7764(9) 0.098(4) Uani 1 1 d . . . . .
O3W O 0.5954(13) 0.5622(15) 0.3539(9) 0.139(6) Uani 1 1 d . . . . .
O1W O 0.4183(13) 0.5658(11) 0.8053(10) 0.115(4) Uani 1 1 d . . . . .
O4W O 0.610(2) 0.6362(18) 1.116(2) 0.299(17) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N2 2.218(8) . ?
Mo1 N1 2.321(8) . ?
Mo1 O1 1.956(6) . ?
Mo1 O2 2.067(8) . ?
Mo1 O9 1.860(7) . ?
Mo1 O8 1.677(7) . ?
Mo2 N4 2.305(8) . ?
Mo2 N3 2.237(8) . ?
Mo2 O9 1.873(7) . ?
Mo2 O17 1.655(7) . ?
Mo2 O10 1.950(7) . ?
Mo2 O11 2.066(7) . ?
N2 C17 1.365(13) . ?
N2 C13 1.354(13) . ?
N1 C12 1.344(13) . ?
N1 C8 1.337(14) . ?
N4 C34 1.344(13) . ?
N4 C30 1.358(12) . ?
N3 C29 1.349(12) . ?
N3 C25 1.337(13) . ?
O1 C1 1.428(12) . ?
O2 C2 1.294(14) . ?
O3 C2 1.219(15) . ?
O4 C4 1.12(2) . ?
O5 C4 1.327(18) . ?
O7 C7 1.31(3) . ?
O6 C7 1.01(3) . ?
C7 C6 1.66(3) . ?
O10 C18 1.446(13) . ?
O11 C19 1.287(14) . ?
O12 C19 1.223(14) . ?
O13 C21 1.196(14) . ?
O14 C21 1.349(15) . ?
O15 C24 1.16(2) . ?
O16 C24 1.36(3) . ?
C1 C2 1.563(17) . ?
C1 C3 1.582(18) . ?
C1 C5 1.434(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.47(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C18 C19 1.541(16) . ?
C18 C20 1.518(16) . ?
C18 C22 1.56(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.37(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.52(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.366(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.366(17) . ?
C14 H14 0.9500 . ?
C14 C13 1.367(15) . ?
C13 C12 1.471(14) . ?
C12 C11 1.397(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.352(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.411(16) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.361(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.358(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(17) . ?
C31 H31 0.9500 . ?
C31 C30 1.377(14) . ?
C30 C29 1.475(14) . ?
C29 C28 1.368(15) . ?
C28 H28 0.9500 . ?
C28 C27 1.401(16) . ?
C27 H27 0.9500 . ?
C27 C26 1.336(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(16) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 N1 69.9(3) . . ?
O1 Mo1 N2 160.1(3) . . ?
O1 Mo1 N1 91.8(3) . . ?
O1 Mo1 O2 79.0(3) . . ?
O2 Mo1 N2 90.1(3) . . ?
O2 Mo1 N1 81.3(3) . . ?
O9 Mo1 N2 92.3(3) . . ?
O9 Mo1 N1 80.8(3) . . ?
O9 Mo1 O1 92.6(3) . . ?
O9 Mo1 O2 159.9(3) . . ?
O8 Mo1 N2 88.1(3) . . ?
O8 Mo1 N1 158.0(3) . . ?
O8 Mo1 O1 109.7(3) . . ?
O8 Mo1 O2 98.2(4) . . ?
O8 Mo1 O9 101.8(4) . . ?
N3 Mo2 N4 70.2(3) . . ?
O9 Mo2 N4 80.5(3) . . ?
O9 Mo2 N3 96.7(3) . . ?
O9 Mo2 O10 91.9(3) . . ?
O9 Mo2 O11 160.6(3) . . ?
O17 Mo2 N4 156.6(3) . . ?
O17 Mo2 N3 86.4(3) . . ?
O17 Mo2 O9 101.4(3) . . ?
O17 Mo2 O10 109.5(4) . . ?
O17 Mo2 O11 97.6(4) . . ?
O10 Mo2 N4 93.7(3) . . ?
O10 Mo2 N3 160.2(3) . . ?
O10 Mo2 O11 78.3(3) . . ?
O11 Mo2 N4 83.4(3) . . ?
O11 Mo2 N3 88.1(3) . . ?
C17 N2 Mo1 119.2(7) . . ?
C13 N2 Mo1 121.9(7) . . ?
C13 N2 C17 118.8(9) . . ?
C12 N1 Mo1 118.5(7) . . ?
C8 N1 Mo1 120.9(7) . . ?
C8 N1 C12 120.5(9) . . ?
C34 N4 Mo2 122.0(7) . . ?
C34 N4 C30 119.6(9) . . ?
C30 N4 Mo2 118.3(6) . . ?
C29 N3 Mo2 121.2(6) . . ?
C25 N3 Mo2 120.7(7) . . ?
C25 N3 C29 117.9(9) . . ?
C1 O1 Mo1 119.1(6) . . ?
C2 O2 Mo1 116.1(8) . . ?
O7 C7 C6 117(3) . . ?
O6 C7 O7 125(3) . . ?
O6 C7 C6 117(3) . . ?
Mo1 O9 Mo2 167.8(4) . . ?
C18 O10 Mo2 116.3(6) . . ?
C19 O11 Mo2 116.3(7) . . ?
O1 C1 C2 108.0(8) . . ?
O1 C1 C3 107.7(10) . . ?
O1 C1 C5 112.6(11) . . ?
C2 C1 C3 107.1(10) . . ?
C5 C1 C2 108.4(12) . . ?
C5 C1 C3 112.8(11) . . ?
O2 C2 C1 115.0(10) . . ?
O3 C2 O2 123.0(12) . . ?
O3 C2 C1 121.9(12) . . ?
C1 C3 H3A 108.8 . . ?
C1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C1 114.0(11) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
O4 C4 O5 125(2) . . ?
O4 C4 C3 121.2(17) . . ?
O5 C4 C3 114.1(16) . . ?
C1 C5 H5A 108.7 . . ?
C1 C5 H5B 108.7 . . ?
C1 C5 C6 114.2(13) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C7 C6 H6A 107.4 . . ?
C7 C6 H6B 107.4 . . ?
C5 C6 C7 119.6(16) . . ?
C5 C6 H6A 107.4 . . ?
C5 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O10 C18 C19 107.9(9) . . ?
O10 C18 C20 109.8(10) . . ?
O10 C18 C22 106.5(11) . . ?
C19 C18 C22 111.2(11) . . ?
C20 C18 C19 112.8(10) . . ?
C20 C18 C22 108.5(11) . . ?
O11 C19 C18 114.7(10) . . ?
O12 C19 O11 125.4(11) . . ?
O12 C19 C18 119.7(11) . . ?
C18 C20 H20A 109.3 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C18 111.5(9) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
O13 C21 O14 119.7(13) . . ?
O13 C21 C20 125.7(12) . . ?
O14 C21 C20 114.6(10) . . ?
C18 C22 H22A 106.6 . . ?
C18 C22 H22B 106.6 . . ?
H22A C22 H22B 106.6 . . ?
C23 C22 C18 122.9(19) . . ?
C23 C22 H22A 106.6 . . ?
C23 C22 H22B 106.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C22 C23 C24 110(2) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O15 C24 O16 117(2) . . ?
O15 C24 C23 138(3) . . ?
O16 C24 C23 103(2) . . ?
N2 C17 H17 119.5 . . ?
N2 C17 C16 121.0(12) . . ?
C16 C17 H17 119.5 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.3(12) . . ?
C15 C16 H16 120.4 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(11) . . ?
C14 C15 H15 120.2 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.3(12) . . ?
C13 C14 H14 119.9 . . ?
N2 C13 C14 121.0(10) . . ?
N2 C13 C12 114.7(9) . . ?
C14 C13 C12 124.2(10) . . ?
N1 C12 C13 114.9(9) . . ?
N1 C12 C11 120.1(10) . . ?
C11 C12 C13 125.0(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(11) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.3(11) . . ?
C9 C10 H10 119.9 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(12) . . ?
C8 C9 H9 120.7 . . ?
N1 C8 C9 120.4(11) . . ?
N1 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N4 C34 H34 119.1 . . ?
N4 C34 C33 121.9(10) . . ?
C33 C34 H34 119.1 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(12) . . ?
C32 C33 H33 120.4 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.1(12) . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.6(11) . . ?
C30 C31 H31 120.7 . . ?
N4 C30 C31 120.5(10) . . ?
N4 C30 C29 115.0(8) . . ?
C31 C30 C29 124.5(9) . . ?
N3 C29 C30 114.7(8) . . ?
N3 C29 C28 121.8(10) . . ?
C28 C29 C30 123.4(10) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(11) . . ?
C27 C28 H28 120.2 . . ?
C28 C27 H27 121.0 . . ?
C26 C27 C28 118.1(10) . . ?
C26 C27 H27 121.0 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
N3 C25 C26 122.2(11) . . ?
N3 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?

_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_exp_15245
_database_code_depnum_ccdc_archive 'CCDC 1837479'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cl Mo O9, H2 O, C8 H20 N'
_chemical_formula_sum            'C14 H28 Cl Mo N O10'
_chemical_formula_weight         501.76
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6683(3)
_cell_length_b                   12.0711(3)
_cell_length_c                   22.2111(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2055.97(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1235
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      24.7620
_cell_measurement_theta_min      3.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6054
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.2641 -178.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega -105.00  -53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.2641 -178.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.2641  -77.0000  150.0000 39
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0210376000
_diffrn_orient_matrix_UB_12      -0.0216695000
_diffrn_orient_matrix_UB_13      -0.0287929000
_diffrn_orient_matrix_UB_21      0.0334984000
_diffrn_orient_matrix_UB_22      -0.0485904000
_diffrn_orient_matrix_UB_23      0.0137156000
_diffrn_orient_matrix_UB_31      -0.0836313000
_diffrn_orient_matrix_UB_32      -0.0248971000
_diffrn_orient_matrix_UB_33      -0.0017262000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.432
_reflns_Friedel_fraction_full    0.630
_reflns_Friedel_fraction_max     0.506
_reflns_number_gt                3616
_reflns_number_total             4183
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.059
_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)+(0.0131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C5(H5a,H5b), C7(H7a,H7b), C11(H11a,H11b), C13(H13a,H13b), C9(H9a,
 H9b)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C14(H14a,H14b,H14c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.27350(7) 0.40449(4) 0.64357(2) 0.01691(12) Uani 1 1 d . . . . .
Cl1 Cl -0.0037(2) 0.32123(15) 0.63551(7) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.2321(5) 0.4260(3) 0.54725(15) 0.0177(9) Uani 1 1 d . . . . .
O1 O 0.5048(5) 0.4294(3) 0.61197(16) 0.0169(9) Uani 1 1 d . . . . .
O3 O 0.3707(5) 0.4147(4) 0.45943(16) 0.0178(9) Uani 1 1 d . . . . .
O1W O 0.6039(6) 0.8662(4) 0.5102(2) 0.0294(12) Uani 1 1 d . . . . .
H1WA H 0.6458 0.9168 0.4878 0.044 Uiso 1 1 d G . . . .
H1WB H 0.4977 0.8553 0.5010 0.044 Uiso 1 1 d G . . . .
O5 O 0.5593(6) 0.1034(3) 0.58507(19) 0.0233(10) Uani 1 1 d . . . . .
H5 H 0.6534 0.0988 0.5677 0.035 Uiso 1 1 calc GR . . . .
O4 O 0.3554(5) 0.2258(3) 0.60152(18) 0.0215(10) Uani 1 1 d . . . . .
O9 O 0.2074(7) 0.5331(3) 0.66315(18) 0.0310(11) Uani 1 1 d . . . . .
O6 O 0.4678(6) 0.6307(4) 0.5273(2) 0.0300(12) Uani 1 1 d . . . . .
O7 O 0.7510(6) 0.6741(3) 0.5186(2) 0.0278(10) Uani 1 1 d . . . . .
H7 H 0.7123 0.7371 0.5153 0.042 Uiso 1 1 calc GR . . . .
O8 O 0.3284(6) 0.3461(4) 0.71065(17) 0.0269(11) Uani 1 1 d . . . . .
C2 C 0.3691(7) 0.4183(5) 0.5152(2) 0.0137(12) Uani 1 1 d . . . . .
C3 C 0.6061(8) 0.2858(5) 0.5446(3) 0.0169(13) Uani 1 1 d . . . . .
H3A H 0.6042 0.2653 0.5024 0.020 Uiso 1 1 calc R . . . .
H3B H 0.7259 0.2818 0.5583 0.020 Uiso 1 1 calc R . . . .
C1 C 0.5414(7) 0.4054(5) 0.5510(2) 0.0150(11) Uani 1 1 d . . . . .
N1 N 0.6841(6) 0.5909(5) 0.3158(2) 0.0210(11) Uani 1 1 d . . . . .
C4 C 0.4982(8) 0.2041(5) 0.5796(3) 0.0167(13) Uani 1 1 d . . . . .
C6 C 0.6195(8) 0.6031(6) 0.5251(3) 0.0189(13) Uani 1 1 d . . . . .
C5 C 0.6820(8) 0.4842(5) 0.5277(3) 0.0170(13) Uani 1 1 d . . . . .
H5A H 0.7832 0.4797 0.5538 0.020 Uiso 1 1 calc R . . . .
H5B H 0.7176 0.4609 0.4877 0.020 Uiso 1 1 calc R . . . .
C7 C 0.5736(9) 0.6927(5) 0.3033(3) 0.0260(16) Uani 1 1 d . . . . .
H7A H 0.6484 0.7499 0.2868 0.031 Uiso 1 1 calc R . . . .
H7B H 0.4884 0.6739 0.2726 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7599(10) 0.5536(5) 0.2558(2) 0.0260(15) Uani 1 1 d . . . . .
H11A H 0.6644 0.5402 0.2281 0.031 Uiso 1 1 calc R . . . .
H11B H 0.8292 0.6136 0.2394 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4785(9) 0.7398(6) 0.3567(4) 0.0410(19) Uani 1 1 d . . . . .
H8A H 0.4118 0.8031 0.3444 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.5614 0.7616 0.3869 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.4017 0.6846 0.3731 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.5749(9) 0.4983(6) 0.3436(3) 0.0280(16) Uani 1 1 d . . . . .
H13A H 0.6494 0.4345 0.3500 0.034 Uiso 1 1 calc R . . . .
H13B H 0.5338 0.5227 0.3827 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4210(10) 0.4630(6) 0.3069(3) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.3438 0.5248 0.3015 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.3604 0.4045 0.3274 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.4599 0.4369 0.2684 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.9530(10) 0.7083(6) 0.3428(3) 0.0357(19) Uani 1 1 d . . . . .
H10A H 1.0129 0.6874 0.3066 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.0362 0.7195 0.3745 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.8896 0.7758 0.3360 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.8271(8) 0.6174(5) 0.3607(3) 0.0283(15) Uani 1 1 d . . . . .
H9A H 0.7728 0.6382 0.3985 0.034 Uiso 1 1 calc R . . . .
H9B H 0.8936 0.5503 0.3679 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8718(10) 0.4509(6) 0.2583(3) 0.0382(19) Uani 1 1 d . . . . .
H12A H 0.9162 0.4348 0.2188 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.8031 0.3895 0.2722 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.9674 0.4629 0.2854 0.057 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3584(17) . ?
Mo1 O2 2.178(3) . ?
Mo1 O1 1.931(4) . ?
Mo1 O4 2.433(4) . ?
Mo1 O9 1.690(4) . ?
Mo1 O8 1.701(4) . ?
O2 C2 1.273(6) . ?
O1 C1 1.414(6) . ?
O3 C2 1.240(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8497 . ?
O5 H5 0.8200 . ?
O5 C4 1.309(7) . ?
O4 C4 1.226(7) . ?
O6 C6 1.211(7) . ?
O7 H7 0.8200 . ?
O7 C6 1.330(7) . ?
C2 C1 1.549(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1 1.533(8) . ?
C3 C4 1.504(8) . ?
C1 C5 1.528(8) . ?
N1 C7 1.518(8) . ?
N1 C11 1.523(7) . ?
N1 C13 1.527(8) . ?
N1 C9 1.516(7) . ?
C6 C5 1.515(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.515(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
Cl1 Mo1 O4 79.96(11) . . ?
O2 Mo1 Cl1 81.08(12) . . ?
O2 Mo1 O4 76.50(14) . . ?
O1 Mo1 Cl1 150.08(12) . . ?
O1 Mo1 O2 76.01(15) . . ?
O1 Mo1 O4 76.20(15) . . ?
O9 Mo1 Cl1 98.08(18) . . ?
O9 Mo1 O2 95.69(17) . . ?
O9 Mo1 O1 103.1(2) . . ?
O9 Mo1 O4 172.14(17) . . ?
O9 Mo1 O8 103.3(2) . . ?
O8 Mo1 Cl1 96.49(16) . . ?
O8 Mo1 O2 161.03(17) . . ?
O8 Mo1 O1 98.95(19) . . ?
O8 Mo1 O4 84.54(17) . . ?
C2 O2 Mo1 114.8(3) . . ?
C1 O1 Mo1 119.9(3) . . ?
H1WA O1W H1WB 109.5 . . ?
C4 O5 H5 109.5 . . ?
C4 O4 Mo1 124.8(4) . . ?
C6 O7 H7 109.5 . . ?
O2 C2 C1 115.1(4) . . ?
O3 C2 O2 124.7(5) . . ?
O3 C2 C1 120.0(5) . . ?
H3A C3 H3B 107.8 . . ?
C1 C3 H3A 109.0 . . ?
C1 C3 H3B 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C4 C3 C1 113.1(5) . . ?
O1 C1 C2 107.5(4) . . ?
O1 C1 C3 110.2(5) . . ?
O1 C1 C5 109.7(5) . . ?
C3 C1 C2 108.8(5) . . ?
C5 C1 C2 111.5(4) . . ?
C5 C1 C3 109.1(5) . . ?
C7 N1 C11 107.0(4) . . ?
C7 N1 C13 111.1(5) . . ?
C11 N1 C13 110.3(5) . . ?
C9 N1 C7 110.7(5) . . ?
C9 N1 C11 111.2(5) . . ?
C9 N1 C13 106.6(4) . . ?
O5 C4 C3 117.4(5) . . ?
O4 C4 O5 118.8(6) . . ?
O4 C4 C3 123.8(5) . . ?
O6 C6 O7 123.7(6) . . ?
O6 C6 C5 124.3(6) . . ?
O7 C6 C5 112.0(5) . . ?
C1 C5 H5A 109.1 . . ?
C1 C5 H5B 109.1 . . ?
C6 C5 C1 112.3(5) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.5(5) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
N1 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N1 115.3(5) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N1 114.9(5) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N1 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C10 C9 N1 116.2(5) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Mo1 O2 C2 O3 170.9(5) . . . . ?
Mo1 O2 C2 C1 -5.2(6) . . . . ?
Mo1 O1 C1 C2 27.7(6) . . . . ?
Mo1 O1 C1 C3 -90.8(5) . . . . ?
Mo1 O1 C1 C5 149.1(4) . . . . ?
Mo1 O4 C4 O5 147.4(4) . . . . ?
Mo1 O4 C4 C3 -35.0(8) . . . . ?
O2 C2 C1 O1 -12.4(7) . . . . ?
O2 C2 C1 C3 107.0(6) . . . . ?
O2 C2 C1 C5 -132.6(5) . . . . ?
O1 C1 C5 C6 -66.4(6) . . . . ?
O3 C2 C1 O1 171.3(5) . . . . ?
O3 C2 C1 C3 -69.3(7) . . . . ?
O3 C2 C1 C5 51.0(7) . . . . ?
O6 C6 C5 C1 -16.2(9) . . . . ?
O7 C6 C5 C1 165.4(5) . . . . ?
C2 C1 C5 C6 52.6(6) . . . . ?
C3 C1 C5 C6 172.8(5) . . . . ?
C1 C3 C4 O5 -169.1(5) . . . . ?
C1 C3 C4 O4 13.3(8) . . . . ?
C4 C3 C1 O1 45.4(7) . . . . ?
C4 C3 C1 C2 -72.4(6) . . . . ?
C4 C3 C1 C5 165.8(5) . . . . ?
C7 N1 C11 C12 -178.7(6) . . . . ?
C7 N1 C13 C14 57.0(7) . . . . ?
C7 N1 C9 C10 -58.8(7) . . . . ?
C11 N1 C7 C8 177.0(6) . . . . ?
C11 N1 C13 C14 -61.5(7) . . . . ?
C11 N1 C9 C10 60.0(7) . . . . ?
C13 N1 C7 C8 56.6(7) . . . . ?
C13 N1 C11 C12 -57.7(7) . . . . ?
C13 N1 C9 C10 -179.7(6) . . . . ?
C9 N1 C7 C8 -61.7(7) . . . . ?
C9 N1 C11 C12 60.3(7) . . . . ?
C9 N1 C13 C14 177.7(6) . . . . ?

_olex2_date_sample_data_collection 2016-10-15
_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_exp_16411
_database_code_depnum_ccdc_archive 'CCDC 1837477'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H24 K2 Mo5 N6 O25, 3(C3 H4 N2), 1.5(H4 O2)'
_chemical_formula_sum            'C30 H42 K2 Mo5 N12 O28'
_chemical_formula_weight         1576.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7975(3)
_cell_length_b                   13.8912(7)
_cell_length_c                   18.5268(8)
_cell_angle_alpha                100.570(4)
_cell_angle_beta                 94.254(3)
_cell_angle_gamma                101.331(4)
_cell_volume                     2414.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    173
_cell_measurement_theta_max      62.0726
_cell_measurement_theta_min      3.3107
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13938
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        62.162
_diffrn_reflns_theta_max         62.162
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   56.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -57.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   60.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   76.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   72.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00  167.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000    0.0000   90.0000 136

#__ type_ start__ end____ width___ exp.time_
 13 omega  124.00  151.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   64.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega  117.00  144.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  164.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega   75.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   68.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   64.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -38.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   25.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -64.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega  -16.00   35.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega  -94.00  -66.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega -105.00  -63.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 24 omega  -36.00  106.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066    0.0000  150.0000 142

#__ type_ start__ end____ width___ exp.time_
 25 omega  -92.00  -61.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega -104.00   -5.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066  -77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 27 omega -113.00  -63.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066  178.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7068
_reflns_number_total             7516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.098
_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)+(0.0711P)²+15.2223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups, All
  O(H,H,H) groups, All O(H,H,H,H,H,H) groups
2. Restrained distances
 N11-C28
 1.38 with sigma of 0.01
 N12-C28
 1.32 with sigma of 0.01
 N11-C30 = N12-C29
 1.36 with sigma of 0.01
 C29-C30
 1.35 with sigma of 0.01
 C28-C30
 2.2 with sigma of 0.01
 N7-N9
 3.1 with sigma of 0.01
 O1-H1 = O11-H11 = H1WA-O1W = H1WB-O1W = H3WA-O3W = H3WB-O3W = H2WA-O2W = H2WB-
 O2W
 0.85 with sigma of 0.01
 H1WA-H1WB = H3WA-H3WB = H2WA-H2WB
 1.39 with sigma of 0.01
 N10-H10
 0.88 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=1-FVAR(1)
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
5.a Riding coordinates:
 O3W(H1WA,H1WB,H3WA,H3WB,H2WA,H2WB), O4WA(H4WA,H4WB), O4WB(H10), O4WB(H4WC,H4WD)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), N8(H8), C16(H16), C23(H23), C19(H19), C24(H24), C21(H21),
 C13(H13), C14(H14), C15(H15), C22(H22), C20(H20), C18(H18), C17(H17), C27(H27),
  N2(H2), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.40632(5) 0.66073(4) 0.79641(3) 0.01737(14) Uani 1 1 d . . . . .
Mo3 Mo 0.27579(5) 0.74544(4) 0.71494(3) 0.01839(14) Uani 1 1 d . . . . .
Mo2 Mo 0.14885(5) 0.59538(4) 0.75976(3) 0.01832(14) Uani 1 1 d . . . . .
Mo5 Mo 0.66388(5) 0.78601(4) 0.70271(3) 0.02145(15) Uani 1 1 d . . . . .
Mo4 Mo 0.33673(5) 0.40860(4) 0.82132(3) 0.02100(15) Uani 1 1 d . . . . .
K2 K 0.47109(16) 0.50644(11) 0.34841(8) 0.0292(3) Uani 1 1 d . . . . .
K1 K 0.88299(17) 0.63856(14) 0.57258(10) 0.0414(4) Uani 1 1 d . . . . .
O21 O 0.3040(4) 0.6013(3) 0.6927(2) 0.0205(9) Uani 1 1 d . . . . .
O11 O 0.4509(5) 0.7847(3) 0.6553(2) 0.0220(9) Uani 1 1 d D . . . .
O16 O 0.1670(5) 0.7209(3) 0.6113(2) 0.0235(9) Uani 1 1 d . . . . .
O4 O 0.3643(5) 0.3433(3) 0.7033(2) 0.0244(10) Uani 1 1 d . . . . .
O1 O 0.1583(5) 0.4417(3) 0.7599(3) 0.0228(9) Uani 1 1 d D . . . .
O6 O 0.0082(5) 0.5272(3) 0.6663(3) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.1792(5) 0.2767(3) 0.7969(3) 0.0282(10) Uani 1 1 d . . . . .
O9 O 0.2794(5) 0.4490(4) 0.9040(3) 0.0286(10) Uani 1 1 d . . . . .
O22 O 0.2530(4) 0.6328(3) 0.8558(2) 0.0210(9) Uani 1 1 d . . . . .
O10 O 0.4475(4) 0.5223(3) 0.8028(2) 0.0213(9) Uani 1 1 d . . . . .
O24 O 0.3952(4) 0.7998(3) 0.8052(2) 0.0209(9) Uani 1 1 d . . . . .
O20 O 0.5875(5) 0.6862(3) 0.7500(2) 0.0231(9) Uani 1 1 d . . . . .
O18 O 0.8357(5) 0.7748(4) 0.7037(3) 0.0299(10) Uani 1 1 d . . . . .
O12 O 0.6858(5) 0.8664(4) 0.6173(3) 0.0275(10) Uani 1 1 d . . . . .
O7 O -0.2130(5) 0.4511(4) 0.6279(3) 0.0365(12) Uani 1 1 d . . . . .
O13 O 0.5911(5) 0.9009(4) 0.5155(3) 0.0323(11) Uani 1 1 d . . . . .
O14 O 0.6282(5) 0.6614(3) 0.6023(2) 0.0273(10) Uani 1 1 d . . . . .
O19 O 0.6715(5) 0.8927(4) 0.7680(3) 0.0290(10) Uani 1 1 d . . . . .
O23 O 0.1038(5) 0.7230(3) 0.7585(2) 0.0230(9) Uani 1 1 d . . . . .
N5 N 0.2502(6) 0.9013(4) 0.7265(3) 0.0249(12) Uani 1 1 d . . . . .
O3 O -0.0002(5) 0.1830(4) 0.7195(3) 0.0346(12) Uani 1 1 d . . . . .
O8 O 0.4569(5) 0.3414(3) 0.8463(3) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.5394(6) 0.7080(4) 0.9027(3) 0.0249(12) Uani 1 1 d . . . . .
O15 O 0.6005(6) 0.5939(5) 0.4834(3) 0.0456(14) Uani 1 1 d . . . . .
O5 O 0.3004(6) 0.2328(5) 0.5988(3) 0.0453(14) Uani 1 1 d . . . . .
N3 N -0.0354(6) 0.5665(4) 0.8199(3) 0.0257(12) Uani 1 1 d . . . . .
N7 N 0.6718(6) 0.1644(5) 0.7410(3) 0.0340(14) Uani 1 1 d D . . . .
O17 O 0.0822(6) 0.7642(6) 0.5116(4) 0.0580(19) Uani 1 1 d . . . . .
N4 N -0.2540(6) 0.5468(5) 0.8418(4) 0.0376(15) Uani 1 1 d . . . . .
H4 H -0.3421 0.5524 0.8403 0.045 Uiso 1 1 calc R . . . .
N6 N 0.1574(7) 1.0340(4) 0.7396(4) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.0945 1.0713 0.7391 0.042 Uiso 1 1 calc R . . . .
N8 N 0.5347(6) 0.1793(5) 0.6538(3) 0.0322(13) Uani 1 1 d . . . . .
H8 H 0.4742 0.2016 0.6272 0.039 Uiso 1 1 calc R . . . .
C1 C 0.0762(7) 0.3564(5) 0.7088(4) 0.0246(14) Uani 1 1 d . . . . .
C7 C 0.4428(7) 0.7915(5) 0.5792(4) 0.0251(14) Uani 1 1 d . . . . .
C6 C -0.0984(7) 0.4516(5) 0.6594(4) 0.0281(15) Uani 1 1 d . . . . .
C2 C 0.0800(7) 0.2633(5) 0.7438(4) 0.0258(15) Uani 1 1 d . . . . .
C16 C -0.1567(7) 0.5915(5) 0.8050(4) 0.0265(14) Uani 1 1 d . . . . .
H16 H -0.1721 0.6351 0.7728 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5907(8) 0.0983(6) 0.6295(4) 0.0307(15) Uani 1 1 d . . . . .
H23 H 0.5710 0.0557 0.5819 0.037 Uiso 1 1 calc R . . . .
C8 C 0.5804(7) 0.8588(5) 0.5683(4) 0.0257(14) Uani 1 1 d . . . . .
C19 C 0.1328(8) 0.9337(5) 0.7177(4) 0.0335(16) Uani 1 1 d . . . . .
H19 H 0.0438 0.8919 0.6987 0.040 Uiso 1 1 calc R . . . .
N10 N 0.8173(8) 0.2944(6) 1.0027(4) 0.0483(18) Uani 1 1 d D . . . .
C4 C 0.2784(7) 0.3017(5) 0.6460(4) 0.0274(15) Uani 1 1 d . . . . .
C3 C 0.1426(7) 0.3386(5) 0.6368(4) 0.0264(14) Uani 1 1 d . . . . .
H3A H 0.0751 0.2885 0.5992 0.032 Uiso 1 1 calc R . . . .
H3B H 0.1622 0.4020 0.6184 0.032 Uiso 1 1 calc R . . . .
N9 N 0.8087(9) 0.2206(6) 0.8923(4) 0.0535(19) Uani 1 1 d D . . . .
C5 C -0.0759(7) 0.3647(5) 0.6936(4) 0.0288(15) Uani 1 1 d . . . . .
H5A H -0.1277 0.3019 0.6604 0.035 Uiso 1 1 calc R . . . .
H5B H -0.1176 0.3698 0.7408 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1796(7) 0.7707(6) 0.5584(4) 0.0312(16) Uani 1 1 d . . . . .
C24 C 0.6794(8) 0.0905(5) 0.6863(4) 0.0326(16) Uani 1 1 d . . . . .
H24 H 0.7356 0.0420 0.6870 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4338(7) 0.6877(5) 0.5284(4) 0.0269(14) Uani 1 1 d . . . . .
H9A H 0.3523 0.6397 0.5389 0.032 Uiso 1 1 calc R . . . .
H9B H 0.4167 0.6940 0.4763 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5625(8) 0.6452(5) 0.5373(4) 0.0281(15) Uani 1 1 d . . . . .
C21 C 0.3543(7) 0.9860(5) 0.7545(4) 0.0316(16) Uani 1 1 d . . . . .
H21 H 0.4506 0.9866 0.7660 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6595(9) 0.7815(6) 0.9225(4) 0.0402(18) Uani 1 1 d . . . . .
H13 H 0.6991 0.8258 0.8924 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3207(7) 0.8375(5) 0.5578(4) 0.0281(15) Uani 1 1 d . . . . .
H11A H 0.3273 0.9020 0.5925 0.034 Uiso 1 1 calc R . . . .
H11B H 0.3282 0.8519 0.5077 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6222(11) 0.7070(7) 1.0143(5) 0.054(2) Uani 1 1 d . U . . .
H14 H 0.6290 0.6905 1.0618 0.065 Uiso 1 1 calc R . . . .
C15 C 0.5242(10) 0.6629(6) 0.9588(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.4524 0.6061 0.9595 0.053 Uiso 1 1 calc R . . . .
C22 C 0.5850(7) 0.2187(6) 0.7228(4) 0.0322(16) Uani 1 1 d . . . . .
H22 H 0.5630 0.2752 0.7532 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2969(8) 1.0676(5) 0.7627(4) 0.0347(17) Uani 1 1 d . . . . .
H20 H 0.3445 1.1352 0.7810 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0572(8) 0.5042(6) 0.8700(4) 0.0333(16) Uani 1 1 d . . . . .
H18 H 0.0117 0.4757 0.8921 0.040 Uiso 1 1 calc R . . . .
C17 C -0.1922(8) 0.4907(7) 0.8823(5) 0.0424(19) Uani 1 1 d . . . . .
H17 H -0.2366 0.4498 0.9133 0.051 Uiso 1 1 calc R . . . .
C27 C 0.9383(9) 0.2455(8) 0.9151(5) 0.050(2) Uani 1 1 d . . . . .
H27 H 1.0133 0.2330 0.8875 0.060 Uiso 1 1 calc R . . . .
N2 N 0.7116(12) 0.7802(9) 0.9912(6) 0.091(3) Uani 1 1 d . . . . .
H2 H 0.7886 0.8192 1.0164 0.109 Uiso 1 1 calc R . . . .
C25 C 0.7332(10) 0.2500(7) 0.9426(5) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.6341 0.2410 0.9370 0.061 Uiso 1 1 calc R . . . .
C26 C 0.9486(11) 0.2936(11) 0.9868(5) 0.074(4) Uani 1 1 d . . . . .
H26 H 1.0324 0.3213 1.0193 0.089 Uiso 1 1 calc R . . . .
O1W O 0.9224(14) 0.4723(12) 0.4891(7) 0.165(6) Uani 1 1 d D U . . .
H1 H 0.20(2) 0.492(10) 0.744(11) 0.199 Uiso 1 1 d DR . . . .
H11 H 0.398(18) 0.727(7) 0.647(12) 0.199 Uiso 1 1 d DR . . . .
O2W O 0.9394(14) 0.9355(8) 0.4566(5) 0.146(5) Uani 1 1 d D U . . .
O3W O 0.1151(12) 1.0252(10) 0.4863(6) 0.153(6) Uani 1 1 d D U . . .
H1WA H 0.9462 0.4870 0.4523 0.184 Uiso 1 1 d DR . . . .
H1WB H 0.8619 0.4903 0.5118 0.184 Uiso 1 1 d DR . . . .
H3WA H 0.1792 1.0363 0.4583 0.184 Uiso 1 1 d DR . . . .
H3WB H 0.0697 0.9656 0.4643 0.184 Uiso 1 1 d DR . . . .
H2WA H 0.8646 0.8969 0.4713 0.184 Uiso 1 1 d DR . . . .
H2WB H 0.9011 0.9175 0.4073 0.184 Uiso 1 1 d DR . . . .
C29 C 0.1258(17) 0.9378(12) 0.9589(7) 0.112(5) Uiso 1 1 d D . . . .
N11 N -0.0543(19) 0.9662(13) 0.8803(9) 0.166(7) Uiso 1 1 d D . . . .
C30 C 0.0248(17) 0.9934(12) 0.9515(8) 0.114(5) Uiso 1 1 d D . . . .
N12 N 0.1042(10) 0.8712(7) 0.8912(5) 0.071(2) Uiso 1 1 d D . . . .
C28 C -0.0056(13) 0.8779(10) 0.8515(7) 0.091(4) Uiso 1 1 d D . . . .
O4WA O 0.3995(18) 0.9841(10) 1.0123(8) 0.062(6) Uani 0.452(19) 1 d . U P A 1
H4WA H 0.3748 0.9899 1.0568 0.074 Uiso 0.452(19) 1 d R . P A 1
H4WB H 0.3252 0.9627 0.9803 0.074 Uiso 0.452(19) 1 d R . P A 1
O4WB O 0.4885(18) 0.9715(10) 0.9406(5) 0.084(6) Uani 0.548(19) 1 d . U P A 2
H10 H 0.8131 0.3221 1.0480 0.101 Uiso 1 1 d DR . . A 2
H4WC H 0.4893 1.0177 0.9598 0.101 Uiso 0.548(19) 1 d R . P A 2
H4WD H 0.4687 0.9523 0.9773 0.101 Uiso 0.548(19) 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo3 2.5010(6) . ?
Mo1 Mo2 2.5037(7) . ?
Mo1 K2 3.6500(15) 2_666 ?
Mo1 O21 2.046(4) . ?
Mo1 O22 1.946(4) . ?
Mo1 O10 2.063(4) . ?
Mo1 O24 1.934(4) . ?
Mo1 O20 2.027(4) . ?
Mo1 N1 2.196(5) . ?
Mo3 Mo2 2.5201(7) . ?
Mo3 O21 2.047(4) . ?
Mo3 O11 2.145(4) . ?
Mo3 O16 2.062(4) . ?
Mo3 O24 1.907(4) . ?
Mo3 O23 1.917(4) . ?
Mo3 N5 2.201(6) . ?
Mo3 H11 1.8(2) . ?
Mo2 O21 2.032(4) . ?
Mo2 O1 2.156(4) . ?
Mo2 O6 2.080(5) . ?
Mo2 O22 1.913(4) . ?
Mo2 O23 1.914(4) . ?
Mo2 N3 2.199(6) . ?
Mo2 H1 1.60(19) . ?
Mo5 K2 3.9294(16) 2_666 ?
Mo5 K1 3.9115(18) . ?
Mo5 O11 2.198(4) . ?
Mo5 O20 1.840(4) . ?
Mo5 O18 1.720(5) . ?
Mo5 O12 2.097(4) . ?
Mo5 O14 2.251(5) . ?
Mo5 O19 1.718(5) . ?
Mo4 K2 4.0241(16) 2_666 ?
Mo4 O4 2.266(4) . ?
Mo4 O1 2.185(4) . ?
Mo4 O2 2.104(5) . ?
Mo4 O9 1.707(5) . ?
Mo4 O10 1.836(4) . ?
Mo4 O8 1.727(4) . ?
K2 Mo1 3.6500(15) 2_666 ?
K2 Mo5 3.9294(16) 2_666 ?
K2 Mo4 4.0241(16) 2_666 ?
K2 O21 2.967(4) 2_666 ?
K2 O4 2.741(5) 2_666 ?
K2 O10 2.949(5) 2_666 ?
K2 O20 2.875(5) 2_666 ?
K2 O7 2.755(5) 2_566 ?
K2 O14 2.690(5) 2_666 ?
K2 O15 2.674(6) . ?
K2 C4 3.229(7) 2_666 ?
K2 C10 3.241(7) 2_666 ?
K1 O16 2.778(5) 1_655 ?
K1 O6 2.886(5) 1_655 ?
K1 O18 2.920(5) . ?
K1 O7 2.979(6) 1_655 ?
K1 O14 2.662(5) . ?
K1 O15 3.007(6) . ?
K1 O17 2.800(6) 1_655 ?
K1 C6 3.323(7) 1_655 ?
K1 C12 3.175(8) 1_655 ?
K1 C10 3.182(8) . ?
K1 O1W 2.646(14) . ?
K1 O1W 2.854(12) 2_766 ?
K1 H1WA 2.9625 . ?
K1 H1WB 2.1215 . ?
O21 K2 2.967(4) 2_666 ?
O11 C7 1.426(8) . ?
O11 H11 0.851(11) . ?
O16 K1 2.779(5) 1_455 ?
O16 C12 1.298(8) . ?
O4 K2 2.741(5) 2_666 ?
O4 C4 1.273(9) . ?
O1 C1 1.431(8) . ?
O1 H1 0.850(11) . ?
O6 K1 2.886(5) 1_455 ?
O6 C6 1.308(9) . ?
O2 C2 1.290(9) . ?
O10 K2 2.949(4) 2_666 ?
O20 K2 2.875(5) 2_666 ?
O12 C8 1.299(8) . ?
O7 K2 2.755(5) 2_566 ?
O7 K1 2.979(5) 1_455 ?
O7 C6 1.225(9) . ?
O13 C8 1.230(8) . ?
O14 K2 2.690(5) 2_666 ?
O14 C10 1.282(9) . ?
N5 C19 1.324(9) . ?
N5 C21 1.385(9) . ?
O3 C2 1.219(9) . ?
N1 C13 1.374(10) . ?
N1 C15 1.311(10) . ?
O15 C10 1.241(9) . ?
O5 C4 1.237(9) . ?
N3 C16 1.325(9) . ?
N3 C18 1.382(9) . ?
N7 C24 1.321(10) . ?
N7 C22 1.308(10) . ?
O17 K1 2.800(6) 1_455 ?
O17 C12 1.219(9) . ?
N4 H4 0.8800 . ?
N4 C16 1.333(9) . ?
N4 C17 1.367(10) . ?
N6 H6 0.8800 . ?
N6 C19 1.346(10) . ?
N6 C20 1.363(10) . ?
N8 H8 0.8800 . ?
N8 C23 1.365(10) . ?
N8 C22 1.312(10) . ?
C1 C2 1.555(9) . ?
C1 C3 1.528(10) . ?
C1 C5 1.526(9) . ?
C7 C8 1.532(10) . ?
C7 C9 1.554(9) . ?
C7 C11 1.523(9) . ?
C6 K1 3.323(7) 1_455 ?
C6 C5 1.507(10) . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.349(11) . ?
C19 H19 0.9500 . ?
N10 C25 1.307(12) . ?
N10 C26 1.343(13) . ?
N10 H10 0.8645 . ?
C4 K2 3.229(7) 2_666 ?
C4 C3 1.526(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N9 C27 1.267(12) . ?
N9 C25 1.289(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C12 K1 3.175(8) 1_455 ?
C12 C11 1.508(10) . ?
C24 H24 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.504(10) . ?
C10 K2 3.241(7) 2_666 ?
C21 H21 0.9500 . ?
C21 C20 1.351(11) . ?
C13 H13 0.9500 . ?
C13 N2 1.340(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.321(12) . ?
C14 N2 1.361(15) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.341(11) . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.360(13) . ?
N2 H2 0.8800 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1W K1 2.854(12) 2_766 ?
O1W O1W 1.55(3) 2_766 ?
O1W H1WA 0.7863 . ?
O1W H1WB 0.8048 . ?
O2W O3W 1.298(15) 2_676 ?
O2W H2WA 0.9088 . ?
O2W H2WB 0.9315 . ?
O3W O2W 1.298(15) 2_676 ?
O3W H3WA 0.8536 . ?
O3W H3WB 0.8684 . ?
C29 C30 1.382(10) . ?
C29 N12 1.391(9) . ?
N11 C30 1.426(10) . ?
N11 C28 1.430(10) . ?
C30 C30 1.88(3) 2_577 ?
N12 C28 1.286(9) . ?
O4WA H4WA 0.8699 . ?
O4WA H4WB 0.8700 . ?
O4WB H4WC 0.6731 . ?
O4WB H4WD 0.7996 . ?

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
Mo3 Mo1 Mo2 60.470(19) . . ?
Mo3 Mo1 K2 97.95(3) . 2_666 ?
Mo2 Mo1 K2 97.64(3) . 2_666 ?
O21 Mo1 Mo3 52.34(12) . . ?
O21 Mo1 Mo2 51.87(12) . . ?
O21 Mo1 K2 54.34(12) . 2_666 ?
O21 Mo1 O10 89.34(17) . . ?
O21 Mo1 N1 170.60(19) . . ?
O22 Mo1 Mo3 94.17(12) . . ?
O22 Mo1 Mo2 48.96(12) . . ?
O22 Mo1 K2 130.01(13) . 2_666 ?
O22 Mo1 O21 100.25(18) . . ?
O22 Mo1 O10 88.43(17) . . ?
O22 Mo1 O20 169.84(17) . . ?
O22 Mo1 N1 85.08(19) . . ?
O10 Mo1 Mo3 141.47(12) . . ?
O10 Mo1 Mo2 94.57(12) . . ?
O10 Mo1 K2 53.85(12) . 2_666 ?
O10 Mo1 N1 83.03(19) . . ?
O24 Mo1 Mo3 48.90(13) . . ?
O24 Mo1 Mo2 94.25(13) . . ?
O24 Mo1 K2 130.41(13) . 2_666 ?
O24 Mo1 O21 100.71(17) . . ?
O24 Mo1 O22 92.97(18) . . ?
O24 Mo1 O10 169.42(18) . . ?
O24 Mo1 O20 90.73(18) . . ?
O24 Mo1 N1 86.6(2) . . ?
O20 Mo1 Mo3 95.40(12) . . ?
O20 Mo1 Mo2 140.13(13) . . ?
O20 Mo1 K2 51.73(13) . 2_666 ?
O20 Mo1 O21 88.33(17) . . ?
O20 Mo1 O10 86.23(17) . . ?
O20 Mo1 N1 85.70(19) . . ?
N1 Mo1 Mo3 135.50(15) . . ?
N1 Mo1 Mo2 134.04(15) . . ?
N1 Mo1 K2 116.35(14) . 2_666 ?
Mo1 Mo3 Mo2 59.817(19) . . ?
Mo1 Mo3 H11 89(7) . . ?
Mo2 Mo3 H11 119(3) . . ?
O21 Mo3 Mo1 52.31(11) . . ?
O21 Mo3 Mo2 51.58(12) . . ?
O21 Mo3 O11 87.46(17) . . ?
O21 Mo3 O16 89.27(17) . . ?
O21 Mo3 N5 173.78(19) . . ?
O21 Mo3 H11 67(4) . . ?
O11 Mo3 Mo1 93.55(11) . . ?
O11 Mo3 Mo2 138.78(12) . . ?
O11 Mo3 N5 87.82(19) . . ?
O11 Mo3 H11 23.0(13) . . ?
O16 Mo3 Mo1 141.55(13) . . ?
O16 Mo3 Mo2 99.67(13) . . ?
O16 Mo3 O11 81.96(17) . . ?
O16 Mo3 N5 86.06(19) . . ?
O16 Mo3 H11 72(6) . . ?
O24 Mo3 Mo1 49.83(13) . . ?
O24 Mo3 Mo2 94.40(13) . . ?
O24 Mo3 O21 101.59(17) . . ?
O24 Mo3 O11 89.17(18) . . ?
O24 Mo3 O16 165.70(18) . . ?
O24 Mo3 O23 96.50(19) . . ?
O24 Mo3 N5 82.39(19) . . ?
O24 Mo3 H11 104(6) . . ?
O23 Mo3 Mo1 96.12(13) . . ?
O23 Mo3 Mo2 48.81(13) . . ?
O23 Mo3 O21 99.04(18) . . ?
O23 Mo3 O11 170.30(17) . . ?
O23 Mo3 O16 90.88(18) . . ?
O23 Mo3 N5 85.16(19) . . ?
O23 Mo3 H11 158(3) . . ?
N5 Mo3 Mo1 132.12(15) . . ?
N5 Mo3 Mo2 133.37(15) . . ?
N5 Mo3 H11 107(4) . . ?
Mo1 Mo2 Mo3 59.713(18) . . ?
Mo1 Mo2 H1 81(6) . . ?
Mo3 Mo2 H1 120(4) . . ?
O21 Mo2 Mo1 52.37(12) . . ?
O21 Mo2 Mo3 52.10(12) . . ?
O21 Mo2 O1 88.44(17) . . ?
O21 Mo2 O6 87.78(17) . . ?
O21 Mo2 N3 170.8(2) . . ?
O21 Mo2 H1 69(4) . . ?
O1 Mo2 Mo1 94.27(12) . . ?
O1 Mo2 Mo3 140.23(12) . . ?
O1 Mo2 N3 85.49(19) . . ?
O1 Mo2 H1 20(4) . . ?
O6 Mo2 Mo1 140.12(13) . . ?
O6 Mo2 Mo3 99.45(13) . . ?
O6 Mo2 O1 81.49(17) . . ?
O6 Mo2 N3 84.5(2) . . ?
O6 Mo2 H1 83(8) . . ?
O22 Mo2 Mo1 50.13(13) . . ?
O22 Mo2 Mo3 94.41(13) . . ?
O22 Mo2 O21 101.90(18) . . ?
O22 Mo2 O1 88.72(17) . . ?
O22 Mo2 O6 166.07(18) . . ?
O22 Mo2 O23 96.25(19) . . ?
O22 Mo2 N3 84.9(2) . . ?
O22 Mo2 H1 91(8) . . ?
O23 Mo2 Mo1 96.12(14) . . ?
O23 Mo2 Mo3 48.92(14) . . ?
O23 Mo2 O21 99.66(18) . . ?
O23 Mo2 O1 169.38(18) . . ?
O23 Mo2 O6 91.90(18) . . ?
O23 Mo2 N3 85.6(2) . . ?
O23 Mo2 H1 167(5) . . ?
N3 Mo2 Mo1 135.01(15) . . ?
N3 Mo2 Mo3 134.27(14) . . ?
N3 Mo2 H1 105(4) . . ?
K1 Mo5 K2 64.12(4) . 2_666 ?
O11 Mo5 K2 82.64(12) . 2_666 ?
O11 Mo5 K1 115.67(12) . . ?
O11 Mo5 O14 77.26(17) . . ?
O20 Mo5 K2 43.10(14) . 2_666 ?
O20 Mo5 K1 99.22(14) . . ?
O20 Mo5 O11 88.41(18) . . ?
O20 Mo5 O12 157.14(19) . . ?
O20 Mo5 O14 84.38(18) . . ?
O18 Mo5 K2 91.71(17) . 2_666 ?
O18 Mo5 K1 43.67(17) . . ?
O18 Mo5 O11 157.6(2) . . ?
O18 Mo5 O20 102.2(2) . . ?
O18 Mo5 O12 90.9(2) . . ?
O18 Mo5 O14 84.2(2) . . ?
O12 Mo5 K2 118.93(14) . 2_666 ?
O12 Mo5 K1 77.38(13) . . ?
O12 Mo5 O11 73.32(17) . . ?
O12 Mo5 O14 78.37(18) . . ?
O14 Mo5 K2 41.40(12) . 2_666 ?
O14 Mo5 K1 41.05(12) . . ?
O19 Mo5 K2 145.12(16) . 2_666 ?
O19 Mo5 K1 144.29(17) . . ?
O19 Mo5 O11 93.1(2) . . ?
O19 Mo5 O20 102.4(2) . . ?
O19 Mo5 O18 103.5(2) . . ?
O19 Mo5 O12 92.4(2) . . ?
O19 Mo5 O14 168.17(19) . . ?
O4 Mo4 K2 40.76(12) . 2_666 ?
O1 Mo4 K2 81.34(12) . 2_666 ?
O1 Mo4 O4 78.39(16) . . ?
O2 Mo4 K2 117.19(14) . 2_666 ?
O2 Mo4 O4 77.84(18) . . ?
O2 Mo4 O1 72.95(17) . . ?
O9 Mo4 K2 145.24(16) . 2_666 ?
O9 Mo4 O4 168.0(2) . . ?
O9 Mo4 O1 91.8(2) . . ?
O9 Mo4 O2 92.7(2) . . ?
O9 Mo4 O10 103.6(2) . . ?
O9 Mo4 O8 101.9(2) . . ?
O10 Mo4 K2 42.63(14) . 2_666 ?
O10 Mo4 O4 83.39(18) . . ?
O10 Mo4 O1 89.04(18) . . ?
O10 Mo4 O2 156.15(19) . . ?
O8 Mo4 K2 95.74(16) . 2_666 ?
O8 Mo4 O4 85.64(19) . . ?
O8 Mo4 O1 158.7(2) . . ?
O8 Mo4 O2 90.1(2) . . ?
O8 Mo4 O10 103.1(2) . . ?
Mo1 K2 Mo5 55.32(2) 2_666 2_666 ?
Mo1 K2 Mo4 54.95(2) 2_666 2_666 ?
Mo5 K2 Mo4 107.71(4) 2_666 2_666 ?
O21 K2 Mo1 34.07(8) 2_666 2_666 ?
O21 K2 Mo5 67.25(9) 2_666 2_666 ?
O21 K2 Mo4 66.58(9) 2_666 2_666 ?
O21 K2 C4 81.39(15) 2_666 2_666 ?
O21 K2 C10 80.72(15) 2_666 2_666 ?
O4 K2 Mo1 84.67(10) 2_666 2_666 ?
O4 K2 Mo5 139.63(10) 2_666 2_666 ?
O4 K2 Mo4 32.66(9) 2_666 2_666 ?
O4 K2 O21 82.88(13) 2_666 2_666 ?
O4 K2 O10 57.60(13) 2_666 2_666 ?
O4 K2 O20 114.56(14) 2_666 2_666 ?
O4 K2 O7 111.06(15) 2_666 2_566 ?
O4 K2 C4 22.79(16) 2_666 2_666 ?
O4 K2 C10 148.97(17) 2_666 2_666 ?
O10 K2 Mo1 34.40(8) 2_666 2_666 ?
O10 K2 Mo5 83.17(9) 2_666 2_666 ?
O10 K2 Mo4 24.94(9) 2_666 2_666 ?
O10 K2 O21 58.46(12) 2_666 2_666 ?
O10 K2 C4 76.27(15) 2_666 2_666 ?
O10 K2 C10 130.25(16) 2_666 2_666 ?
O20 K2 Mo1 33.60(9) 2_666 2_666 ?
O20 K2 Mo5 25.92(9) 2_666 2_666 ?
O20 K2 Mo4 82.10(9) 2_666 2_666 ?
O20 K2 O21 58.09(12) 2_666 2_666 ?
O20 K2 O10 57.35(13) 2_666 2_666 ?
O20 K2 C4 129.13(16) 2_666 2_666 ?
O20 K2 C10 78.01(15) 2_666 2_666 ?
O7 K2 Mo1 133.66(12) 2_566 2_666 ?
O7 K2 Mo5 95.51(11) 2_566 2_666 ?
O7 K2 Mo4 119.64(12) 2_566 2_666 ?
O7 K2 O21 162.61(15) 2_566 2_666 ?
O7 K2 O10 119.41(15) 2_566 2_666 ?
O7 K2 O20 105.38(15) 2_566 2_666 ?
O7 K2 C4 115.54(17) 2_566 2_666 ?
O7 K2 C10 90.91(17) 2_566 2_666 ?
O14 K2 Mo1 84.94(10) 2_666 2_666 ?
O14 K2 Mo5 33.59(10) 2_666 2_666 ?
O14 K2 Mo4 139.77(11) 2_666 2_666 ?
O14 K2 O21 82.14(13) 2_666 2_666 ?
O14 K2 O4 164.59(15) 2_666 2_666 ?
O14 K2 O10 116.22(14) 2_666 2_666 ?
O14 K2 O20 59.45(13) 2_666 2_666 ?
O14 K2 O7 84.34(15) 2_666 2_566 ?
O14 K2 C4 148.82(16) 2_666 2_666 ?
O14 K2 C10 22.61(16) 2_666 2_666 ?
O15 K2 Mo1 128.12(13) . 2_666 ?
O15 K2 Mo5 119.95(14) . 2_666 ?
O15 K2 Mo4 115.78(15) . 2_666 ?
O15 K2 O21 94.08(15) . 2_666 ?
O15 K2 O4 87.43(17) . 2_666 ?
O15 K2 O10 135.77(17) . 2_666 ?
O15 K2 O20 139.26(16) . 2_666 ?
O15 K2 O7 96.83(18) . 2_566 ?
O15 K2 O14 90.06(17) . 2_666 ?
O15 K2 C4 64.99(19) . 2_666 ?
O15 K2 C10 67.77(19) . 2_666 ?
C4 K2 Mo1 95.80(13) 2_666 2_666 ?
C4 K2 Mo5 148.29(13) 2_666 2_666 ?
C4 K2 Mo4 52.23(12) 2_666 2_666 ?
C4 K2 C10 127.65(18) 2_666 2_666 ?
C10 K2 Mo1 95.96(13) 2_666 2_666 ?
C10 K2 Mo5 53.49(12) 2_666 2_666 ?
C10 K2 Mo4 147.17(13) 2_666 2_666 ?
O16 K1 O6 68.98(13) 1_655 1_655 ?
O16 K1 O18 86.82(14) 1_655 . ?
O16 K1 O7 113.19(14) 1_655 1_655 ?
O16 K1 O15 157.47(16) 1_655 . ?
O16 K1 O17 46.44(14) 1_655 1_655 ?
O16 K1 C6 91.67(15) 1_655 1_655 ?
O16 K1 C12 24.03(15) 1_655 1_655 ?
O16 K1 C10 155.09(17) 1_655 . ?
O16 K1 O1W 62.1(3) 1_655 2_766 ?
O16 K1 H1WA 90.7 1_655 . ?
O16 K1 H1WB 107.9 1_655 . ?
O6 K1 O18 89.66(14) 1_655 . ?
O6 K1 O7 44.39(13) 1_655 1_655 ?
O6 K1 O15 131.59(17) 1_655 . ?
O6 K1 C6 22.96(15) 1_655 1_655 ?
O6 K1 C12 91.86(16) 1_655 1_655 ?
O6 K1 C10 129.65(16) 1_655 . ?
O6 K1 H1WA 83.2 1_655 . ?
O6 K1 H1WB 72.1 1_655 . ?
O18 K1 O7 95.81(15) . 1_655 ?
O18 K1 O15 100.77(15) . . ?
O18 K1 C6 94.56(16) . 1_655 ?
O18 K1 C12 94.23(18) . 1_655 ?
O18 K1 C10 77.91(16) . . ?
O18 K1 H1WA 172.9 . . ?
O18 K1 H1WB 149.6 . . ?
O7 K1 O15 87.34(16) 1_655 . ?
O7 K1 C6 21.53(16) 1_655 1_655 ?
O7 K1 C12 134.81(17) 1_655 1_655 ?
O7 K1 C10 88.10(16) 1_655 . ?
O7 K1 H1WA 79.1 1_655 . ?
O7 K1 H1WB 54.1 1_655 . ?
O14 K1 O16 143.45(16) . 1_655 ?
O14 K1 O6 113.86(15) . 1_655 ?
O14 K1 O18 57.41(14) . . ?
O14 K1 O7 80.57(15) . 1_655 ?
O14 K1 O15 45.23(15) . . ?
O14 K1 O17 128.15(19) . 1_655 ?
O14 K1 C6 97.92(16) . 1_655 ?
O14 K1 C12 139.60(18) . 1_655 ?
O14 K1 C10 23.22(16) . . ?
O14 K1 O1W 153.8(3) . 2_766 ?
O14 K1 H1WA 125.7 . . ?
O14 K1 H1WB 107.3 . . ?
O15 K1 C6 108.64(18) . 1_655 ?
O15 K1 C12 133.46(18) . 1_655 ?
O15 K1 C10 22.91(17) . . ?
O15 K1 H1WA 84.0 . . ?
O15 K1 H1WB 75.9 . . ?
O17 K1 O6 112.69(16) 1_655 1_655 ?
O17 K1 O18 101.9(2) 1_655 . ?
O17 K1 O7 151.21(19) 1_655 1_655 ?
O17 K1 O15 111.03(17) 1_655 . ?
O17 K1 C6 132.88(19) 1_655 1_655 ?
O17 K1 C12 22.43(17) 1_655 1_655 ?
O17 K1 C10 117.58(18) 1_655 . ?
O17 K1 O1W 70.8(3) 1_655 2_766 ?
O17 K1 H1WA 81.0 1_655 . ?
O17 K1 H1WB 107.5 1_655 . ?
C6 K1 H1WA 78.9 1_655 . ?
C6 K1 H1WB 59.5 1_655 . ?
C12 K1 C6 113.77(18) 1_655 1_655 ?
C12 K1 C10 137.09(18) 1_655 . ?
C12 K1 H1WA 86.1 1_655 . ?
C12 K1 H1WB 110.1 1_655 . ?
C10 K1 C6 108.91(18) . 1_655 ?
C10 K1 H1WA 106.6 . . ?
C10 K1 H1WB 94.9 . . ?
O1W K1 O16 94.5(3) . 1_655 ?
O1W K1 O6 71.5(3) . 1_655 ?
O1W K1 O6 63.2(3) 2_766 1_655 ?
O1W K1 O18 143.8(3) 2_766 . ?
O1W K1 O18 159.1(3) . . ?
O1W K1 O7 81.5(3) 2_766 1_655 ?
O1W K1 O7 64.5(3) . 1_655 ?
O1W K1 O14 121.5(3) . . ?
O1W K1 O15 115.1(3) 2_766 . ?
O1W K1 O15 86.0(3) . . ?
O1W K1 O17 93.9(3) . 1_655 ?
O1W K1 C6 64.5(3) . 1_655 ?
O1W K1 C6 70.1(3) 2_766 1_655 ?
O1W K1 C12 65.2(3) 2_766 1_655 ?
O1W K1 C12 95.3(3) . 1_655 ?
O1W K1 C10 137.6(3) 2_766 . ?
O1W K1 C10 106.8(3) . . ?
O1W K1 O1W 32.4(6) . 2_766 ?
O1W K1 H1WA 31.0 2_766 . ?
O1W K1 H1WA 14.8 . . ?
O1W K1 H1WB 14.8 . . ?
O1W K1 H1WB 46.5 2_766 . ?
H1WA K1 H1WB 26.6 . . ?
Mo1 O21 Mo3 75.35(15) . . ?
Mo1 O21 K2 91.59(14) . 2_666 ?
Mo3 O21 K2 138.64(19) . 2_666 ?
Mo2 O21 Mo1 75.76(15) . . ?
Mo2 O21 Mo3 76.32(15) . . ?
Mo2 O21 K2 138.93(19) . 2_666 ?
Mo3 O11 Mo5 120.10(19) . . ?
Mo3 O11 H11 57(10) . . ?
Mo5 O11 H11 113(10) . . ?
C7 O11 Mo3 125.6(4) . . ?
C7 O11 Mo5 113.1(4) . . ?
C7 O11 H11 94(10) . . ?
Mo3 O16 K1 126.46(19) . 1_455 ?
C12 O16 Mo3 131.9(4) . . ?
C12 O16 K1 95.3(4) . 1_455 ?
Mo4 O4 K2 106.58(17) . 2_666 ?
C4 O4 Mo4 133.2(4) . . ?
C4 O4 K2 100.7(4) . 2_666 ?
Mo2 O1 Mo4 119.6(2) . . ?
Mo2 O1 H1 40(10) . . ?
Mo4 O1 H1 100(10) . . ?
C1 O1 Mo2 125.0(4) . . ?
C1 O1 Mo4 113.5(4) . . ?
C1 O1 H1 119(10) . . ?
Mo2 O6 K1 123.09(19) . 1_455 ?
C6 O6 Mo2 127.9(4) . . ?
C6 O6 K1 97.6(4) . 1_455 ?
C2 O2 Mo4 120.7(4) . . ?
Mo2 O22 Mo1 80.91(17) . . ?
Mo1 O10 K2 91.75(15) . 2_666 ?
Mo4 O10 Mo1 131.5(2) . . ?
Mo4 O10 K2 112.43(19) . 2_666 ?
Mo3 O24 Mo1 81.27(17) . . ?
Mo1 O20 K2 94.67(16) . 2_666 ?
Mo5 O20 Mo1 131.6(2) . . ?
Mo5 O20 K2 110.98(19) . 2_666 ?
Mo5 O18 K1 112.3(2) . . ?
C8 O12 Mo5 120.4(4) . . ?
K2 O7 K1 92.99(15) 2_566 1_455 ?
C6 O7 K2 143.0(5) . 2_566 ?
C6 O7 K1 95.2(4) . 1_455 ?
Mo5 O14 K2 105.01(17) . 2_666 ?
Mo5 O14 K1 105.23(18) . . ?
K1 O14 K2 102.09(16) . 2_666 ?
C10 O14 Mo5 135.0(4) . . ?
C10 O14 K2 103.6(4) . 2_666 ?
C10 O14 K1 101.8(4) . . ?
Mo2 O23 Mo3 82.27(17) . . ?
C19 N5 Mo3 128.2(5) . . ?
C19 N5 C21 105.9(6) . . ?
C21 N5 Mo3 125.4(4) . . ?
C13 N1 Mo1 128.8(5) . . ?
C15 N1 Mo1 124.8(5) . . ?
C15 N1 C13 106.1(6) . . ?
K2 O15 K1 141.1(2) . . ?
C10 O15 K2 132.1(5) . . ?
C10 O15 K1 86.5(4) . . ?
C16 N3 Mo2 125.7(5) . . ?
C16 N3 C18 106.3(6) . . ?
C18 N3 Mo2 127.0(4) . . ?
C22 N7 C24 112.7(6) . . ?
C12 O17 K1 96.3(5) . 1_455 ?
C16 N4 H4 126.2 . . ?
C16 N4 C17 107.6(6) . . ?
C17 N4 H4 126.2 . . ?
C19 N6 H6 126.1 . . ?
C19 N6 C20 107.9(6) . . ?
C20 N6 H6 126.1 . . ?
C23 N8 H8 125.2 . . ?
C22 N8 H8 125.2 . . ?
C22 N8 C23 109.5(6) . . ?
O1 C1 C2 106.9(5) . . ?
O1 C1 C3 110.9(5) . . ?
O1 C1 C5 112.5(5) . . ?
C3 C1 C2 106.4(5) . . ?
C5 C1 C2 109.1(5) . . ?
C5 C1 C3 110.8(6) . . ?
O11 C7 C8 107.1(5) . . ?
O11 C7 C9 111.3(5) . . ?
O11 C7 C11 111.4(5) . . ?
C8 C7 C9 106.6(5) . . ?
C11 C7 C8 109.3(5) . . ?
C11 C7 C9 111.0(6) . . ?
O6 C6 K1 59.4(3) . 1_455 ?
O6 C6 C5 117.1(6) . . ?
O7 C6 K1 63.2(4) . 1_455 ?
O7 C6 O6 122.2(6) . . ?
O7 C6 C5 120.7(6) . . ?
C5 C6 K1 173.2(5) . 1_455 ?
O2 C2 C1 114.8(6) . . ?
O3 C2 O2 123.4(6) . . ?
O3 C2 C1 121.6(6) . . ?
N3 C16 N4 110.4(6) . . ?
N3 C16 H16 124.8 . . ?
N4 C16 H16 124.8 . . ?
N8 C23 H23 126.7 . . ?
C24 C23 N8 106.5(6) . . ?
C24 C23 H23 126.7 . . ?
O12 C8 C7 115.7(6) . . ?
O13 C8 O12 122.2(6) . . ?
O13 C8 C7 122.1(6) . . ?
N5 C19 N6 110.5(7) . . ?
N5 C19 H19 124.7 . . ?
N6 C19 H19 124.7 . . ?
C25 N10 C26 107.2(7) . . ?
C25 N10 H10 139.4 . . ?
C26 N10 H10 113.4 . . ?
O4 C4 K2 56.6(3) . 2_666 ?
O4 C4 C3 117.8(6) . . ?
O5 C4 K2 106.9(5) . 2_666 ?
O5 C4 O4 122.6(6) . . ?
O5 C4 C3 119.6(6) . . ?
C3 C4 K2 105.9(4) . 2_666 ?
C1 C3 H3A 109.0 . . ?
C1 C3 H3B 109.0 . . ?
C4 C3 C1 112.7(5) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C27 N9 C25 112.0(8) . . ?
C1 C5 H5A 108.3 . . ?
C1 C5 H5B 108.3 . . ?
C6 C5 C1 115.9(6) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
O16 C12 K1 60.6(3) . 1_455 ?
O16 C12 C11 116.8(6) . . ?
O17 C12 K1 61.2(4) . 1_455 ?
O17 C12 O16 121.7(7) . . ?
O17 C12 C11 121.5(7) . . ?
C11 C12 K1 175.6(5) . 1_455 ?
N7 C24 C23 105.5(6) . . ?
N7 C24 H24 127.3 . . ?
C23 C24 H24 127.3 . . ?
C7 C9 H9A 108.7 . . ?
C7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C7 114.3(6) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
K1 C10 K2 80.78(17) . 2_666 ?
O14 C10 K2 53.8(3) . 2_666 ?
O14 C10 K1 55.0(3) . . ?
O14 C10 C9 117.8(6) . . ?
O15 C10 K2 101.7(5) . 2_666 ?
O15 C10 K1 70.6(4) . . ?
O15 C10 O14 121.6(7) . . ?
O15 C10 C9 120.5(6) . . ?
C9 C10 K2 111.1(4) . 2_666 ?
C9 C10 K1 159.5(5) . . ?
N5 C21 H21 125.5 . . ?
C20 C21 N5 109.1(6) . . ?
C20 C21 H21 125.5 . . ?
N1 C13 H13 125.7 . . ?
N2 C13 N1 108.6(8) . . ?
N2 C13 H13 125.7 . . ?
C7 C11 H11A 108.9 . . ?
C7 C11 H11B 108.9 . . ?
C12 C11 C7 113.2(6) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C15 C14 H14 126.2 . . ?
C15 C14 N2 107.7(8) . . ?
N2 C14 H14 126.2 . . ?
N1 C15 C14 110.9(8) . . ?
N1 C15 H15 124.6 . . ?
C14 C15 H15 124.6 . . ?
N7 C22 N8 105.8(6) . . ?
N7 C22 H22 127.1 . . ?
N8 C22 H22 127.1 . . ?
N6 C20 H20 126.7 . . ?
C21 C20 N6 106.6(6) . . ?
C21 C20 H20 126.7 . . ?
N3 C18 H18 125.8 . . ?
C17 C18 N3 108.4(6) . . ?
C17 C18 H18 125.8 . . ?
N4 C17 H17 126.4 . . ?
C18 C17 N4 107.3(7) . . ?
C18 C17 H17 126.4 . . ?
N9 C27 H27 126.9 . . ?
N9 C27 C26 106.2(8) . . ?
C26 C27 H27 126.9 . . ?
C13 N2 C14 106.6(8) . . ?
C13 N2 H2 126.7 . . ?
C14 N2 H2 126.7 . . ?
N10 C25 H25 126.0 . . ?
N9 C25 N10 107.9(8) . . ?
N9 C25 H25 126.0 . . ?
N10 C26 C27 106.7(9) . . ?
N10 C26 H26 126.7 . . ?
C27 C26 H26 126.7 . . ?
K1 O1W K1 147.6(6) . 2_766 ?
K1 O1W H1WA 67.2 2_766 . ?
K1 O1W H1WA 106.1 . . ?
K1 O1W H1WB 42.3 . . ?
K1 O1W H1WB 164.0 2_766 . ?
O1W O1W K1 66.4(8) 2_766 2_766 ?
O1W O1W K1 81.2(11) 2_766 . ?
O1W O1W H1WA 76.1 2_766 . ?
O1W O1W H1WB 120.5 2_766 . ?
H1WA O1W H1WB 127.3 . . ?
O3W O2W H2WA 62.1 2_676 . ?
O3W O2W H2WB 128.6 2_676 . ?
H2WA O2W H2WB 92.3 . . ?
O2W O3W H3WA 144.2 2_676 . ?
O2W O3W H3WB 114.5 2_676 . ?
H3WA O3W H3WB 101.2 . . ?
C30 C29 N12 102.6(11) . . ?
C30 N11 C28 99.3(8) . . ?
C29 C30 N11 113.1(10) . . ?
C29 C30 C30 98.0(14) . 2_577 ?
N11 C30 C30 133.5(18) . 2_577 ?
C28 N12 C29 111.6(11) . . ?
N12 C28 N11 111.5(10) . . ?
H4WA O4WA H4WB 109.5 . . ?
H4WC O4WB H4WD 86.1 . . ?

_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_exp_16371
_database_code_depnum_ccdc_archive 'CCDC 1837478'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H22 Mo5 N6 O23 S, 2(C3 H5 N2), 6(H2 O), C3 H4 N2'
_chemical_formula_sum            'C30 H48 Mo5 N12 O29 S'
_chemical_formula_weight         1552.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9484(4)
_cell_length_b                   15.2878(3)
_cell_length_c                   15.5230(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.660(2)
_cell_angle_gamma                90
_cell_volume                     5061.30(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    173
_cell_measurement_theta_max      62.0939
_cell_measurement_theta_min      3.1612
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16632
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        62.184
_diffrn_reflns_theta_max         62.184
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066   57.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  105.00  165.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   81.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  178.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  178.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  178.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega   79.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   38.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  121.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -64.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  -33.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066   19.0000 -120.0000 133

#__ type_ start__ end____ width___ exp.time_
 15 omega  -99.00  -74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000   60.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0024643000
_diffrn_orient_matrix_UB_12      0.0678761000
_diffrn_orient_matrix_UB_13      0.0722576000
_diffrn_orient_matrix_UB_21      0.0692780000
_diffrn_orient_matrix_UB_22      -0.0190498000
_diffrn_orient_matrix_UB_23      0.0446171000
_diffrn_orient_matrix_UB_31      0.0205113000
_diffrn_orient_matrix_UB_32      0.0719341000
_diffrn_orient_matrix_UB_33      -0.0567175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             7914
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.759
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+32.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5WA,H5WB} of O5WB, All C(H,H) groups, All C(H,H,H,H)
  groups, All N(H) groups, All O(H,H,H,H,H,H,H,H,H,H) groups
 At 1.5 times of:
  {H5WC,H5WD} of O5WA
2. Restrained distances
 N7-H7 = N9-H9 = N10-H10
 0.86 with sigma of 0.01
 H10-C26 = H10-C25
 2 with sigma of 0.01
 H1WA-O1W = H1WB-O1W = H2WA-O2W = H2WB-O2W = H3WA-O3W = H3WB-O3W = H4WA-O4W =
 H4WB-O4W
 0.85 with sigma of 0.01
 H1WA-H1WB = H2WA-H2WB = H4WB-H4WA
 1.39 with sigma of 0.01
 O20-N11
 3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O5WB)=Sof(H5WA)=Sof(H5WB)=1-FVAR(1)
 Sof(O5WA)=Sof(H5WC)=Sof(H5WD)=FVAR(1)
5.a Riding coordinates:
 C27(H27), C26(H26), C25(H25), C25(H7,H9,H10), O6W(H1WA,H2WA,H2WB,H3WA,H4WA,
 H4WB,H3WB,H6WA,H6WB,H1WB), O5WB(H5WA,H5WB), O5WA(H5WC,H5WD)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C3(H3A,H3B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N2(H2), C19(H19), N8(H8), N4(H4), C18(H18), C15(H15), C13(H13),
 C22(H22), C17(H17), C20(H20), C21(H21), C14(H14), C16(H16), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mo3 Mo 0.68953(2) 0.54080(3) 0.44030(3) 0.00870(12) Uani 1 1 d . . . . .
Mo2 Mo 0.65723(2) 0.52687(3) 0.59088(3) 0.00906(12) Uani 1 1 d . . . . .
Mo1 Mo 0.76284(2) 0.59826(3) 0.58500(3) 0.00837(12) Uani 1 1 d . . . . .
Mo5 Mo 0.86221(2) 0.57297(3) 0.43700(3) 0.01118(13) Uani 1 1 d . . . . .
Mo4 Mo 0.77827(2) 0.54379(3) 0.81100(3) 0.01227(13) Uani 1 1 d . . . . .
S1 S 0.74102(6) 0.44777(8) 0.55640(8) 0.0107(3) Uani 1 1 d . . . . .
O1 O 0.69384(17) 0.4839(2) 0.7277(2) 0.0122(8) Uani 1 1 d . . . . .
O11 O 0.76882(17) 0.5162(2) 0.3804(2) 0.0122(8) Uani 1 1 d . . . . .
O12 O 0.86438(18) 0.5204(3) 0.3125(3) 0.0152(8) Uani 1 1 d . . . . .
O16 O 0.65248(18) 0.4304(3) 0.3675(3) 0.0161(8) Uani 1 1 d . . . . .
O14 O 0.87775(19) 0.4318(3) 0.4673(3) 0.0177(9) Uani 1 1 d . . . . .
O2 O 0.7360(2) 0.4679(3) 0.8939(3) 0.0188(9) Uani 1 1 d . . . . .
O6 O 0.60776(18) 0.4106(3) 0.5828(3) 0.0171(8) Uani 1 1 d . . . . .
O4 O 0.81017(18) 0.4036(3) 0.7847(3) 0.0170(9) Uani 1 1 d . . . . .
O21 O 0.69141(17) 0.6382(2) 0.6290(2) 0.0109(8) Uani 1 1 d . . . . .
O20 O 0.84445(16) 0.5814(2) 0.5456(2) 0.0116(8) Uani 1 1 d D . . . .
O10 O 0.80599(17) 0.5696(2) 0.7120(2) 0.0128(8) Uani 1 1 d . . . . .
O23 O 0.72682(17) 0.6519(2) 0.4714(2) 0.0113(7) Uani 1 1 d . . . . .
O18 O 0.8377(2) 0.6720(3) 0.3888(3) 0.0199(9) Uani 1 1 d . . . . .
O22 O 0.61148(19) 0.5667(2) 0.4739(3) 0.0154(8) Uani 1 1 d . . . . .
O19 O 0.9429(2) 0.5802(3) 0.4614(3) 0.0220(9) Uani 1 1 d . . . . .
O3 O 0.6911(2) 0.3405(3) 0.9056(3) 0.0321(11) Uani 1 1 d . . . . .
O5 O 0.8141(2) 0.2827(3) 0.7085(3) 0.0233(9) Uani 1 1 d . . . . .
N5 N 0.6489(2) 0.6134(3) 0.3165(3) 0.0157(10) Uani 1 1 d . . . . .
O17 O 0.6145(2) 0.3561(3) 0.2456(3) 0.0288(11) Uani 1 1 d . . . . .
O9 O 0.8480(2) 0.5450(3) 0.8915(3) 0.0212(9) Uani 1 1 d . . . . .
O7 O 0.5319(2) 0.3300(4) 0.6132(3) 0.0373(13) Uani 1 1 d . . . . .
O8 O 0.7410(2) 0.6377(3) 0.8290(3) 0.0209(9) Uani 1 1 d . . . . .
O13 O 0.8233(2) 0.4317(3) 0.2026(3) 0.0335(12) Uani 1 1 d . . . . .
N1 N 0.7995(2) 0.7305(3) 0.6146(3) 0.0141(10) Uani 1 1 d . . . . .
N7 N 0.6479(2) 0.7937(3) 0.4673(4) 0.0225(11) Uani 1 1 d D . . . .
N3 N 0.5780(2) 0.5778(3) 0.6395(3) 0.0157(10) Uani 1 1 d . . . . .
N6 N 0.6459(3) 0.7104(4) 0.2117(3) 0.0229(11) Uani 1 1 d . . . . .
H6 H 0.6577 0.7502 0.1800 0.028 Uiso 1 1 calc R . . . .
O15 O 0.8669(2) 0.2903(3) 0.4818(4) 0.0421(14) Uani 1 1 d . . . . .
N2 N 0.8393(3) 0.8470(3) 0.6873(4) 0.0248(12) Uani 1 1 d . . . . .
H2 H 0.8523 0.8827 0.7305 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6797(3) 0.4004(4) 0.7592(4) 0.0158(12) Uani 1 1 d . . . . .
C19 C 0.6810(3) 0.6737(4) 0.2842(4) 0.0178(12) Uani 1 1 d . . . . .
H19 H 0.7226 0.6883 0.3091 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7710(3) 0.4451(4) 0.3221(4) 0.0148(12) Uani 1 1 d . . . . .
N9 N 0.9240(2) 0.4395(4) 0.7522(4) 0.0299(13) Uani 1 1 d D . . . .
N8 N 0.5587(3) 0.8505(4) 0.4634(3) 0.0269(12) Uani 1 1 d . . . . .
H8 H 0.5190 0.8566 0.4578 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8482(3) 0.3611(4) 0.4457(4) 0.0200(13) Uani 1 1 d . . . . .
C12 C 0.6541(3) 0.4042(4) 0.2891(4) 0.0170(12) Uani 1 1 d . . . . .
C9 C 0.7886(3) 0.3594(4) 0.3735(4) 0.0174(12) Uani 1 1 d . . . . .
H9A H 0.7544 0.3430 0.3999 0.021 Uiso 1 1 calc R . . . .
H9B H 0.7925 0.3139 0.3315 0.021 Uiso 1 1 calc R . . . .
C11 C 0.7087(3) 0.4349(4) 0.2529(4) 0.0191(13) Uani 1 1 d . . . . .
H11A H 0.6978 0.4908 0.2238 0.023 Uiso 1 1 calc R . . . .
H11B H 0.7147 0.3935 0.2083 0.023 Uiso 1 1 calc R . . . .
N4 N 0.4838(3) 0.6142(5) 0.6491(4) 0.0422(17) Uani 1 1 d . . . . .
H4 H 0.4440 0.6234 0.6343 0.051 Uiso 1 1 calc R . . . .
N10 N 0.9939(4) 0.4621(5) 0.6797(5) 0.0468(18) Uani 1 1 d D . . . .
C8 C 0.8224(3) 0.4654(4) 0.2726(4) 0.0170(13) Uani 1 1 d . . . . .
C18 C 0.5796(3) 0.6023(4) 0.7260(4) 0.0212(13) Uani 1 1 d . . . . .
H18 H 0.6151 0.6032 0.7726 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5796(3) 0.3728(4) 0.6377(4) 0.0198(13) Uani 1 1 d . . . . .
C2 C 0.7030(3) 0.4018(4) 0.8606(4) 0.0199(13) Uani 1 1 d . . . . .
C15 C 0.8160(3) 0.7880(4) 0.5560(4) 0.0199(13) Uani 1 1 d . . . . .
H15 H 0.8110 0.7787 0.4956 0.024 Uiso 1 1 calc R . . . .
C13 C 0.8141(3) 0.7684(4) 0.6931(4) 0.0174(12) Uani 1 1 d . . . . .
H13 H 0.8076 0.7439 0.7451 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7842(3) 0.3386(4) 0.7393(4) 0.0181(13) Uani 1 1 d . . . . .
C22 C 0.5878(3) 0.7759(5) 0.4547(4) 0.0258(14) Uani 1 1 d . . . . .
H22 H 0.5691 0.7213 0.4420 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7140(3) 0.3270(4) 0.7240(4) 0.0176(12) Uani 1 1 d . . . . .
H3A H 0.7059 0.2726 0.7516 0.021 Uiso 1 1 calc R . . . .
H3B H 0.6964 0.3214 0.6608 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5211(3) 0.6245(5) 0.7315(4) 0.0277(15) Uani 1 1 d . . . . .
H17 H 0.5089 0.6433 0.7818 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5873(3) 0.6732(5) 0.1965(4) 0.0291(15) Uani 1 1 d . . . . .
H20 H 0.5530 0.6865 0.1506 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5895(3) 0.6136(4) 0.2613(4) 0.0237(14) Uani 1 1 d . . . . .
H21 H 0.5564 0.5783 0.2677 0.028 Uiso 1 1 calc R . . . .
C14 C 0.8409(3) 0.8608(4) 0.6014(4) 0.0262(14) Uani 1 1 d . . . . .
H14 H 0.8560 0.9102 0.5782 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5190(3) 0.5873(6) 0.5948(5) 0.0346(18) Uani 1 1 d . . . . .
H16 H 0.5043 0.5768 0.5344 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6583(3) 0.8804(5) 0.4842(5) 0.0298(15) Uani 1 1 d . . . . .
H24 H 0.6967 0.9090 0.4947 0.036 Uiso 1 1 calc R . . . .
C27 C 0.9775(3) 0.4655(5) 0.8104(5) 0.0334(17) Uani 1 1 d . . . . .
H27 H 0.9825 0.4721 0.8713 0.040 Uiso 1 1 d R . . A 1
C5 C 0.6091(3) 0.3822(4) 0.7358(4) 0.0187(12) Uani 1 1 d . . . . .
H5A H 0.6015 0.3288 0.7655 0.022 Uiso 1 1 calc R . . . .
H5B H 0.5882 0.4295 0.7591 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6024(4) 0.9165(4) 0.4827(5) 0.0316(16) Uani 1 1 d . . . . .
H23 H 0.5946 0.9750 0.4928 0.038 Uiso 1 1 calc R . . . .
C26 C 1.0207(3) 0.4798(6) 0.7668(5) 0.0404(19) Uani 1 1 d D . . . .
H26 H 1.0617 0.4983 0.7903 0.048 Uiso 1 1 d R . . B 1
C25 C 0.9346(3) 0.4381(5) 0.6733(4) 0.043(2) Uani 1 1 d D . . . .
H25 H 0.9058 0.4228 0.6213 0.052 Uiso 1 1 d R . . C 1
H7 H 0.6744 0.7550 0.4603 0.052 Uiso 1 1 d DR . . . .
H9 H 0.8873 0.4277 0.7581 0.052 Uiso 1 1 d DR . . . .
H10 H 1.0119 0.4739 0.6356 0.052 Uiso 1 1 d DR . . . .
O1W O 0.4331(2) 0.8758(3) 0.4388(3) 0.0374(12) Uani 1 1 d D . . . .
O4W O 0.7975(2) 0.3275(3) 0.0546(3) 0.0382(13) Uani 1 1 d D . . . .
O2W O 0.3914(4) 0.7431(4) 0.5284(5) 0.076(2) Uani 1 1 d D . . . .
O3W O 0.8999(4) 1.0529(5) 0.5349(4) 0.072(2) Uani 1 1 d D . . . .
N12 N 0.9955(4) 0.7064(6) 0.7813(6) 0.066(2) Uiso 1 1 d . . . . .
N11 N 0.9564(5) 0.6612(9) 0.6629(8) 0.111(4) Uiso 1 1 d D . . . .
C29 C 1.0542(7) 0.7216(10) 0.7316(10) 0.093(4) Uiso 1 1 d . . . . .
C30 C 1.0145(7) 0.6868(11) 0.6510(10) 0.098(4) Uiso 1 1 d . . . . .
C28 C 0.9506(7) 0.6746(11) 0.7414(11) 0.096(4) Uiso 1 1 d . . . . .
O6W O 1.0173(3) 0.7734(5) 0.9485(4) 0.155(5) Uani 1 1 d . U . . .
H1WA H 0.4252 0.8767 0.3847 0.186 Uiso 1 1 d DR . . . .
H2WA H 0.3661 0.7644 0.5596 0.186 Uiso 1 1 d DR . . . .
H2WB H 0.3749 0.7048 0.4933 0.186 Uiso 1 1 d DR . . . .
H3WA H 0.8715 1.0861 0.5021 0.186 Uiso 1 1 d DR . . . .
H4WA H 0.8211 0.2946 0.0340 0.186 Uiso 1 1 d DR . . . .
H4WB H 0.7617 0.3091 0.0524 0.186 Uiso 1 1 d DR . . . .
H3WB H 0.8901 1.0116 0.4860 0.186 Uiso 1 1 d DR . . . .
H6WA H 1.0189 0.7554 0.8974 0.186 Uiso 1 1 d R . . . .
H6WB H 1.0437 0.7419 0.9841 0.186 Uiso 1 1 d R . . . .
H1WB H 0.4311 0.8276 0.4650 0.186 Uiso 1 1 d DR . . . .
O5WB O 0.9734(6) 0.6073(8) 0.9782(8) 0.040(3) Uani 0.449(12) 1 d . . P D 2
H5WA H 1.0029 0.6429 0.9994 0.048 Uiso 0.449(12) 1 d R . P D 2
H5WB H 0.9906 0.5681 0.9530 0.048 Uiso 0.449(12) 1 d R . P D 2
O5WA O 0.9190(4) 0.6926(6) 0.9094(7) 0.036(3) Uani 0.551(12) 1 d . . P D 1
H5WC H 0.9078 0.6396 0.9112 0.054 Uiso 0.551(12) 1 d R . P D 1
H5WD H 0.8983 0.7163 0.8620 0.054 Uiso 0.551(12) 1 d R . P D 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
Mo3 Mo2 2.6066(6) . ?
Mo3 Mo1 2.5882(6) . ?
Mo3 S1 2.3634(13) . ?
Mo3 O11 2.191(4) . ?
Mo3 O16 2.086(4) . ?
Mo3 O23 1.898(4) . ?
Mo3 O22 1.946(4) . ?
Mo3 N5 2.217(5) . ?
Mo2 Mo1 2.5831(6) . ?
Mo2 S1 2.3656(13) . ?
Mo2 O1 2.187(4) . ?
Mo2 O6 2.071(4) . ?
Mo2 O21 1.898(4) . ?
Mo2 O22 1.953(4) . ?
Mo2 N3 2.195(5) . ?
Mo1 S1 2.3705(13) . ?
Mo1 O21 1.950(4) . ?
Mo1 O20 2.041(4) . ?
Mo1 O10 2.023(4) . ?
Mo1 O23 1.936(4) . ?
Mo1 N1 2.185(5) . ?
Mo5 O11 2.208(4) . ?
Mo5 O12 2.104(4) . ?
Mo5 O14 2.218(4) . ?
Mo5 O20 1.823(4) . ?
Mo5 O18 1.717(4) . ?
Mo5 O19 1.724(4) . ?
Mo4 O1 2.194(4) . ?
Mo4 O2 2.103(4) . ?
Mo4 O4 2.320(4) . ?
Mo4 O10 1.825(4) . ?
Mo4 O9 1.733(4) . ?
Mo4 O8 1.708(4) . ?
O1 C1 1.427(7) . ?
O11 C7 1.422(7) . ?
O12 C8 1.293(7) . ?
O16 C12 1.290(7) . ?
O14 C10 1.264(8) . ?
O2 C2 1.280(8) . ?
O6 C6 1.300(8) . ?
O4 C4 1.273(7) . ?
O3 C2 1.232(8) . ?
O5 C4 1.242(8) . ?
N5 C19 1.328(8) . ?
N5 C21 1.380(8) . ?
O17 C12 1.214(7) . ?
O7 C6 1.218(8) . ?
O13 C8 1.208(8) . ?
N1 C15 1.372(8) . ?
N1 C13 1.318(8) . ?
N7 C22 1.315(9) . ?
N7 C24 1.360(9) . ?
N7 H7 0.8547 . ?
N3 C18 1.387(8) . ?
N3 C16 1.325(8) . ?
N6 H6 0.8600 . ?
N6 C19 1.329(8) . ?
N6 C20 1.374(9) . ?
O15 C10 1.244(8) . ?
N2 H2 0.8600 . ?
N2 C13 1.334(8) . ?
N2 C14 1.359(9) . ?
C1 C2 1.536(8) . ?
C1 C3 1.522(9) . ?
C1 C5 1.532(8) . ?
C19 H19 0.9300 . ?
C7 C9 1.536(8) . ?
C7 C11 1.534(8) . ?
C7 C8 1.538(8) . ?
N9 C27 1.363(9) . ?
N9 C25 1.299(8) . ?
N9 H9 0.8515 . ?
N8 H8 0.8600 . ?
N8 C22 1.330(9) . ?
N8 C23 1.375(10) . ?
C10 C9 1.508(9) . ?
C12 C11 1.514(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N4 H4 0.8600 . ?
N4 C17 1.355(9) . ?
N4 C16 1.337(9) . ?
N10 C26 1.367(10) . ?
N10 C25 1.334(9) . ?
N10 H10 0.8855 . ?
C18 H18 0.9300 . ?
C18 C17 1.349(9) . ?
C6 C5 1.514(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.362(9) . ?
C13 H13 0.9300 . ?
C4 C3 1.513(8) . ?
C22 H22 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.350(10) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.341(10) . ?
C27 H27 0.9301 . ?
C27 C26 1.307(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C25 H25 0.9301 . ?
O1W H1WA 0.8169 . ?
O1W H1WB 0.8468 . ?
O4W H4WA 0.8376 . ?
O4W H4WB 0.8275 . ?
O2W H2WA 0.8811 . ?
O2W H2WB 0.8236 . ?
O3W H3WA 0.8697 . ?
O3W H3WB 0.9717 . ?
N12 C29 1.666(17) . ?
N12 C28 1.142(16) . ?
N11 C30 1.386(18) . ?
N11 C28 1.271(19) . ?
C29 C30 1.45(2) . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8503 . ?
O5WB H5WA 0.8502 . ?
O5WB H5WB 0.8500 . ?
O5WA H5WC 0.8501 . ?
O5WA H5WD 0.8492 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo3 Mo2 59.635(15) . . ?
S1 Mo3 Mo2 56.59(3) . . ?
S1 Mo3 Mo1 56.99(3) . . ?
O11 Mo3 Mo2 141.08(10) . . ?
O11 Mo3 Mo1 91.91(10) . . ?
O11 Mo3 S1 86.29(10) . . ?
O11 Mo3 N5 85.15(16) . . ?
O16 Mo3 Mo2 105.41(11) . . ?
O16 Mo3 Mo1 145.85(11) . . ?
O16 Mo3 S1 88.93(11) . . ?
O16 Mo3 O11 83.00(15) . . ?
O16 Mo3 N5 84.84(17) . . ?
O23 Mo3 Mo2 92.13(11) . . ?
O23 Mo3 Mo1 48.16(11) . . ?
O23 Mo3 S1 104.16(11) . . ?
O23 Mo3 O11 85.63(15) . . ?
O23 Mo3 O16 162.07(16) . . ?
O23 Mo3 O22 95.96(16) . . ?
O23 Mo3 N5 80.41(17) . . ?
O22 Mo3 Mo2 48.17(12) . . ?
O22 Mo3 Mo1 96.00(12) . . ?
O22 Mo3 S1 102.17(12) . . ?
O22 Mo3 O11 170.66(15) . . ?
O22 Mo3 O16 93.12(16) . . ?
O22 Mo3 N5 86.05(17) . . ?
N5 Mo3 Mo2 132.81(13) . . ?
N5 Mo3 Mo1 128.53(13) . . ?
N5 Mo3 S1 169.96(13) . . ?
Mo1 Mo2 Mo3 59.827(16) . . ?
S1 Mo2 Mo3 56.51(3) . . ?
S1 Mo2 Mo1 57.04(3) . . ?
O1 Mo2 Mo3 141.26(10) . . ?
O1 Mo2 Mo1 91.97(10) . . ?
O1 Mo2 S1 86.51(10) . . ?
O1 Mo2 N3 84.96(16) . . ?
O6 Mo2 Mo3 105.41(11) . . ?
O6 Mo2 Mo1 145.33(11) . . ?
O6 Mo2 S1 88.40(12) . . ?
O6 Mo2 O1 82.39(15) . . ?
O6 Mo2 N3 83.04(17) . . ?
O21 Mo2 Mo3 91.99(11) . . ?
O21 Mo2 Mo1 48.69(11) . . ?
O21 Mo2 S1 104.94(11) . . ?
O21 Mo2 O1 86.55(15) . . ?
O21 Mo2 O6 162.13(16) . . ?
O21 Mo2 O22 95.07(16) . . ?
O21 Mo2 N3 82.05(17) . . ?
O22 Mo2 Mo3 47.92(11) . . ?
O22 Mo2 Mo1 95.97(12) . . ?
O22 Mo2 S1 101.86(12) . . ?
O22 Mo2 O1 170.71(15) . . ?
O22 Mo2 O6 93.70(16) . . ?
O22 Mo2 N3 86.21(17) . . ?
N3 Mo2 Mo3 133.20(13) . . ?
N3 Mo2 Mo1 130.73(13) . . ?
N3 Mo2 S1 168.63(14) . . ?
Mo2 Mo1 Mo3 60.537(16) . . ?
S1 Mo1 Mo3 56.73(3) . . ?
S1 Mo1 Mo2 56.86(3) . . ?
O21 Mo1 Mo3 91.36(11) . . ?
O21 Mo1 Mo2 46.98(11) . . ?
O21 Mo1 S1 103.07(12) . . ?
O21 Mo1 O20 168.36(15) . . ?
O21 Mo1 O10 87.55(15) . . ?
O21 Mo1 N1 85.59(17) . . ?
O20 Mo1 Mo3 96.13(10) . . ?
O20 Mo1 Mo2 144.63(11) . . ?
O20 Mo1 S1 88.50(11) . . ?
O20 Mo1 N1 82.77(16) . . ?
O10 Mo1 Mo3 145.48(11) . . ?
O10 Mo1 Mo2 95.25(11) . . ?
O10 Mo1 S1 89.96(11) . . ?
O10 Mo1 O20 91.27(15) . . ?
O10 Mo1 N1 86.05(16) . . ?
O23 Mo1 Mo3 46.91(11) . . ?
O23 Mo1 Mo2 91.97(11) . . ?
O23 Mo1 S1 102.68(11) . . ?
O23 Mo1 O21 89.82(15) . . ?
O23 Mo1 O20 88.82(15) . . ?
O23 Mo1 O10 167.36(15) . . ?
O23 Mo1 N1 81.41(16) . . ?
N1 Mo1 Mo3 128.28(12) . . ?
N1 Mo1 Mo2 132.29(13) . . ?
N1 Mo1 S1 170.31(13) . . ?
O11 Mo5 O14 77.50(15) . . ?
O12 Mo5 O11 72.82(14) . . ?
O12 Mo5 O14 77.74(15) . . ?
O20 Mo5 O11 90.83(15) . . ?
O20 Mo5 O12 158.89(16) . . ?
O20 Mo5 O14 85.87(16) . . ?
O18 Mo5 O11 90.45(17) . . ?
O18 Mo5 O12 90.52(17) . . ?
O18 Mo5 O14 165.14(17) . . ?
O18 Mo5 O20 103.16(18) . . ?
O18 Mo5 O19 103.8(2) . . ?
O19 Mo5 O11 157.05(17) . . ?
O19 Mo5 O12 88.91(18) . . ?
O19 Mo5 O14 85.24(18) . . ?
O19 Mo5 O20 103.02(18) . . ?
O1 Mo4 O4 76.03(14) . . ?
O2 Mo4 O1 72.38(15) . . ?
O2 Mo4 O4 78.07(16) . . ?
O10 Mo4 O1 89.82(15) . . ?
O10 Mo4 O2 156.51(17) . . ?
O10 Mo4 O4 82.90(16) . . ?
O9 Mo4 O1 155.34(17) . . ?
O9 Mo4 O2 90.38(18) . . ?
O9 Mo4 O4 83.36(17) . . ?
O9 Mo4 O10 101.04(19) . . ?
O8 Mo4 O1 94.41(17) . . ?
O8 Mo4 O2 93.78(19) . . ?
O8 Mo4 O4 168.89(18) . . ?
O8 Mo4 O10 102.97(19) . . ?
O8 Mo4 O9 104.4(2) . . ?
Mo3 S1 Mo2 66.90(4) . . ?
Mo3 S1 Mo1 66.29(4) . . ?
Mo2 S1 Mo1 66.11(4) . . ?
Mo2 O1 Mo4 120.82(17) . . ?
C1 O1 Mo2 122.8(3) . . ?
C1 O1 Mo4 113.1(3) . . ?
Mo3 O11 Mo5 121.28(17) . . ?
C7 O11 Mo3 123.4(3) . . ?
C7 O11 Mo5 112.7(3) . . ?
C8 O12 Mo5 121.3(4) . . ?
C12 O16 Mo3 132.0(4) . . ?
C10 O14 Mo5 137.0(4) . . ?
C2 O2 Mo4 118.6(4) . . ?
C6 O6 Mo2 131.7(4) . . ?
C4 O4 Mo4 134.8(4) . . ?
Mo2 O21 Mo1 84.33(14) . . ?
Mo5 O20 Mo1 132.88(19) . . ?
Mo4 O10 Mo1 134.0(2) . . ?
Mo3 O23 Mo1 84.92(15) . . ?
Mo3 O22 Mo2 83.91(16) . . ?
C19 N5 Mo3 122.3(4) . . ?
C19 N5 C21 105.8(5) . . ?
C21 N5 Mo3 131.8(4) . . ?
C15 N1 Mo1 126.5(4) . . ?
C13 N1 Mo1 126.7(4) . . ?
C13 N1 C15 106.7(5) . . ?
C22 N7 C24 110.3(5) . . ?
C22 N7 H7 121.8 . . ?
C24 N7 H7 127.6 . . ?
C18 N3 Mo2 126.0(4) . . ?
C16 N3 Mo2 127.9(4) . . ?
C16 N3 C18 106.0(5) . . ?
C19 N6 H6 126.2 . . ?
C19 N6 C20 107.6(5) . . ?
C20 N6 H6 126.2 . . ?
C13 N2 H2 125.8 . . ?
C13 N2 C14 108.3(5) . . ?
C14 N2 H2 125.8 . . ?
O1 C1 C2 107.0(5) . . ?
O1 C1 C3 111.7(5) . . ?
O1 C1 C5 111.7(5) . . ?
C3 C1 C2 107.8(5) . . ?
C3 C1 C5 109.9(5) . . ?
C5 C1 C2 108.6(5) . . ?
N5 C19 N6 111.0(5) . . ?
N5 C19 H19 124.5 . . ?
N6 C19 H19 124.5 . . ?
O11 C7 C9 111.3(4) . . ?
O11 C7 C11 111.4(5) . . ?
O11 C7 C8 107.6(5) . . ?
C9 C7 C8 107.9(5) . . ?
C11 C7 C9 110.5(5) . . ?
C11 C7 C8 108.0(5) . . ?
C27 N9 H9 132.8 . . ?
C25 N9 C27 108.1(5) . . ?
C25 N9 H9 118.9 . . ?
C22 N8 H8 125.5 . . ?
C22 N8 C23 109.0(6) . . ?
C23 N8 H8 125.5 . . ?
O14 C10 C9 120.9(5) . . ?
O15 C10 O14 122.1(6) . . ?
O15 C10 C9 117.0(5) . . ?
O16 C12 C11 117.0(5) . . ?
O17 C12 O16 122.6(6) . . ?
O17 C12 C11 120.4(5) . . ?
C7 C9 H9A 108.3 . . ?
C7 C9 H9B 108.3 . . ?
C10 C9 C7 116.0(5) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C7 C11 H11A 108.5 . . ?
C7 C11 H11B 108.5 . . ?
C12 C11 C7 115.2(5) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C17 N4 H4 125.7 . . ?
C16 N4 H4 125.7 . . ?
C16 N4 C17 108.7(6) . . ?
C26 N10 H10 123.9 . . ?
C25 N10 C26 108.2(5) . . ?
C25 N10 H10 127.2 . . ?
O12 C8 C7 114.6(5) . . ?
O13 C8 O12 123.1(6) . . ?
O13 C8 C7 122.3(5) . . ?
N3 C18 H18 125.6 . . ?
C17 C18 N3 108.8(5) . . ?
C17 C18 H18 125.6 . . ?
O6 C6 C5 117.4(5) . . ?
O7 C6 O6 122.8(6) . . ?
O7 C6 C5 119.8(6) . . ?
O2 C2 C1 116.4(5) . . ?
O3 C2 O2 123.2(6) . . ?
O3 C2 C1 120.4(6) . . ?
N1 C15 H15 125.7 . . ?
C14 C15 N1 108.5(5) . . ?
C14 C15 H15 125.7 . . ?
N1 C13 N2 110.3(5) . . ?
N1 C13 H13 124.8 . . ?
N2 C13 H13 124.8 . . ?
O4 C4 C3 119.0(5) . . ?
O5 C4 O4 122.9(6) . . ?
O5 C4 C3 118.1(5) . . ?
N7 C22 N8 107.2(6) . . ?
N7 C22 H22 126.4 . . ?
N8 C22 H22 126.4 . . ?
C1 C3 H3A 108.4 . . ?
C1 C3 H3B 108.4 . . ?
C4 C3 C1 115.4(5) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N4 C17 H17 126.8 . . ?
C18 C17 N4 106.5(6) . . ?
C18 C17 H17 126.8 . . ?
N6 C20 H20 126.8 . . ?
C21 C20 N6 106.5(5) . . ?
C21 C20 H20 126.8 . . ?
N5 C21 H21 125.5 . . ?
C20 C21 N5 109.0(6) . . ?
C20 C21 H21 125.5 . . ?
N2 C14 C15 106.2(6) . . ?
N2 C14 H14 126.9 . . ?
C15 C14 H14 126.9 . . ?
N3 C16 N4 110.1(6) . . ?
N3 C16 H16 125.0 . . ?
N4 C16 H16 125.0 . . ?
N7 C24 H24 126.7 . . ?
C23 C24 N7 106.7(6) . . ?
C23 C24 H24 126.7 . . ?
N9 C27 H27 125.6 . . ?
C26 C27 N9 108.8(6) . . ?
C26 C27 H27 125.6 . . ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
C6 C5 C1 115.1(5) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N8 C23 H23 126.6 . . ?
C24 C23 N8 106.8(6) . . ?
C24 C23 H23 126.6 . . ?
N10 C26 H26 126.8 . . ?
C27 C26 N10 106.5(7) . . ?
C27 C26 H26 126.8 . . ?
N9 C25 N10 108.3(6) . . ?
N9 C25 H25 125.8 . . ?
N10 C25 H25 125.8 . . ?
H1WA O1W H1WB 119.1 . . ?
H4WA O4W H4WB 116.5 . . ?
H2WA O2W H2WB 113.0 . . ?
H3WA O3W H3WB 85.8 . . ?
C28 N12 C29 118.1(12) . . ?
C28 N11 C30 112.6(12) . . ?
C30 C29 N12 88.5(11) . . ?
N11 C30 C29 112.0(13) . . ?
N12 C28 N11 108.6(14) . . ?
H6WA O6W H6WB 104.5 . . ?
H5WA O5WB H5WB 104.5 . . ?
H5WC O5WA H5WD 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
