# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1576781'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_vrf_PLAT417_I                   
;
PROBLEM: 
Short Inter D-H..H-D       H2O26  ..  H1O28   ..       2.10 Ang.
RESPONSE: 
All hydrogen atoms were found in difference Fourier maps.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H44 Mo5 N4 O28 P2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H44 Mo5 N4 O28 P2'
_chemical_formula_weight         1378.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.5609(2)
_cell_length_b                   13.2470(2)
_cell_length_c                   14.0353(2)
_cell_angle_alpha                107.1568(14)
_cell_angle_beta                 101.2854(13)
_cell_angle_gamma                92.1445(14)
_cell_volume                     2177.01(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    20093
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      74.09
_cell_measurement_temperature    95.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1360

_exptl_absorpt_coefficient_mu    13.059
_exptl_crystal_description       'polygon shape'
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.024
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.767
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            37698
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_full        74.28
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process 
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.
The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total             8741
_reflns_number_gt                7712
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_gt          0.0533
_refine_ls_R_factor_all          0.0271
_refine_ls_wR_factor_ref         0.0554
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8741
_refine_ls_number_parameters     640
_refine_ls_number_restraints     28
_refine_ls_number_constraints    104
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0335
_refine_ls_shift/su_mean         0.0017
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -0.0483 2.7339 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O5 . H1o5 . 0.82 0.001
O20 . H1o20 . 0.82 0.001
O21 . H1o21 . 0.82 0.001
O21 . H2o21 . 0.82 0.001
O28 . H1o28 . 0.82 0.001
O28 . H2o28 . 0.82 0.001
O27 . H1o27 . 0.82 0.001
O27 . H2o27 . 0.82 0.001
O25 . H1o25 . 0.82 0.001
O25 . H2o25 . 0.82 0.001
O26 . H1o26 . 0.82 0.001
O26 . H2o26 . 0.82 0.001
N1 . H1n1 . 0.86 0.001
N1 . H2n1 . 0.86 0.001
N1 . H3n1 . 0.86 0.001
N2 . H1n2 . 0.86 0.001
N2 . H2n2 . 0.86 0.001
N2 . H3n2 . 0.86 0.001
N3 . H1n3 . 0.86 0.001
N3 . H2n3 . 0.86 0.001
N3 . H3n3 . 0.86 0.001
N4 . H1n4 . 0.86 0.001
N4 . H2n4 . 0.86 0.001
N4 . H3n4 . 0.86 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
H1o21 . O21 . H2o21 . 1 0.01
H1o28 . O28 . H2o28 . 1 0.01
H1o27 . O27 . H2o27 . 1 0.01
H1o25 . O25 . H2o25 . 1 0.01
H1o26 . O26 . H2o26 . 1 0.01

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.788660(17) 0.394457(15) 0.267800(15) Uani 0.00804(6) 2 1 d . . .
Mo2 Mo 0.344719(17) 0.462509(15) 0.219615(15) Uani 0.00829(6) 2 1 d . . .
Mo3 Mo 0.496899(17) 0.700360(15) 0.307063(15) Uani 0.00855(6) 2 1 d . . .
Mo4 Mo 0.761397(17) 0.657466(15) 0.313056(15) Uani 0.00855(6) 2 1 d . . .
Mo5 Mo 0.542143(17) 0.269901(15) 0.253369(15) Uani 0.00849(6) 2 1 d . . .
P1 P 0.57137(5) 0.47194(5) 0.12945(5) Uani 0.00797(19) 2 1 d . . .
P2 P 0.59788(5) 0.51667(5) 0.41008(5) Uani 0.00783(19) 2 1 d . . .
O1 O 0.77938(17) 0.73412(15) 0.23750(15) Uani 0.0142(6) 2 1 d . . .
O2 O 0.44778(15) 0.44504(14) 0.09348(13) Uani 0.0097(6) 2 1 d . . .
O3 O 0.61747(15) 0.39692(14) 0.18803(13) Uani 0.0094(6) 2 1 d . . .
O4 O 0.87120(17) 0.69705(15) 0.41468(14) Uani 0.0136(6) 2 1 d . . .
O5 O 0.61278(16) 0.59640(15) 0.51945(14) Uani 0.0106(6) 2 1 d . . .
O6 O 0.82391(16) 0.31443(15) 0.16246(14) Uani 0.0128(6) 2 1 d . . .
O7 O 0.59892(16) 0.58956(14) 0.19244(13) Uani 0.0098(6) 2 1 d . . .
O8 O 0.24069(17) 0.41341(15) 0.11346(14) Uani 0.0136(6) 2 1 d . . .
O9 O 0.56629(16) 0.40410(14) 0.40763(13) Uani 0.0096(6) 2 1 d . . .
O10 O 0.69894(15) 0.29478(14) 0.30281(13) Uani 0.0095(6) 2 1 d . . .
O11 O 0.80550(16) 0.52659(14) 0.23656(14) Uani 0.0109(6) 2 1 d . . .
O12 O 0.70910(15) 0.52680(14) 0.38130(13) Uani 0.0091(6) 2 1 d . . .
O13 O 0.37116(16) 0.60646(14) 0.21684(14) Uani 0.0109(6) 2 1 d . . .
O14 O 0.50866(17) 0.18974(15) 0.32066(15) Uani 0.0139(6) 2 1 d . . .
O15 O 0.53360(16) 0.18281(15) 0.13467(15) Uani 0.0140(6) 2 1 d . . .
O16 O 0.50438(15) 0.54765(14) 0.33752(13) Uani 0.0087(6) 2 1 d . . .
O17 O 0.27751(16) 0.48632(15) 0.31753(14) Uani 0.0130(6) 2 1 d . . .
O18 O 0.43986(17) 0.76141(15) 0.40725(15) Uani 0.0146(6) 2 1 d . . .
O19 O 0.41309(15) 0.34043(14) 0.22844(14) Uani 0.0102(6) 2 1 d . . .
O20 O 0.62439(16) 0.44876(14) 0.03395(14) Uani 0.0106(6) 2 1 d . . .
O21 O 0.07908(18) 0.59849(17) 0.37826(16) Uani 0.0180(7) 2 1 d . . .
O22 O 0.90088(16) 0.41067(15) 0.36504(14) Uani 0.0132(6) 2 1 d . . .
O23 O 0.49734(17) 0.78873(15) 0.23917(15) Uani 0.0148(6) 2 1 d . . .
O24 O 0.64770(16) 0.72115(14) 0.37472(14) Uani 0.0107(6) 2 1 d . . .
O25 O 0.39443(19) 0.81806(17) 0.04170(16) Uani 0.0187(7) 2 1 d . . .
O26 O 0.86843(18) 0.51603(17) 0.05792(15) Uani 0.0175(7) 2 1 d . . .
O27 O 0.4028(2) 0.97449(18) 0.2203(2) Uani 0.0282(8) 2 1 d . . .
O28 O 0.04730(20) 0.4704(2) 0.18366(17) Uani 0.0271(8) 2 1 d . . .
N1 N 0.6096(2) 0.75363(19) 0.06822(18) Uani 0.0152(8) 2 1 d . . .
N2 N 0.1341(2) 0.38267(18) 0.40412(18) Uani 0.0132(7) 2 1 d . . .
N3 N 0.2396(2) 0.68217(19) 0.07511(18) Uani 0.0140(8) 2 1 d . . .
N4 N 0.7388(2) 0.27551(18) 0.49827(18) Uani 0.0125(7) 2 1 d . . .
C1 C 0.6669(2) 0.8548(2) 0.0749(2) Uani 0.0129(8) 2 1 d . . .
C2 C 0.9216(3) 0.0678(2) 0.4136(2) Uani 0.0211(10) 2 1 d . . .
C3 C 0.0632(3) 0.7518(2) 0.0430(2) Uani 0.0196(10) 2 1 d . . .
C4 C 0.1495(2) 0.7353(2) 0.1128(2) Uani 0.0143(9) 2 1 d . . .
C5 C 0.7317(3) 1.0340(2) 0.1731(2) Uani 0.0232(10) 2 1 d . . .
C6 C 0.2057(3) 0.1040(2) 0.3177(2) Uani 0.0207(10) 2 1 d . . .
C7 C 0.6813(3) 0.9359(2) 0.1661(2) Uani 0.0178(9) 2 1 d . . .
C8 C 0.7219(3) 0.0825(2) 0.4733(2) Uani 0.0163(9) 2 1 d . . .
C9 C -0.0243(3) 0.7997(2) 0.0780(3) Uani 0.0232(11) 2 1 d . . .
C10 C 0.7660(3) 1.0483(2) 0.0892(3) Uani 0.0245(11) 2 1 d . . .
C11 C 0.2062(3) 0.2084(2) 0.3777(2) Uani 0.0166(9) 2 1 d . . .
C12 C 0.7011(2) 0.8668(2) -0.0089(2) Uani 0.0154(9) 2 1 d . . .
C13 C 0.8799(2) 0.1661(2) 0.4405(2) Uani 0.0160(9) 2 1 d . . .
C14 C 0.7506(3) 0.9655(3) -0.0012(3) Uani 0.0232(11) 2 1 d . . .
C15 C 0.7637(3) -0.0151(2) 0.4458(2) Uani 0.0212(10) 2 1 d . . .
C16 C 0.1330(2) 0.2713(2) 0.3422(2) Uani 0.0135(9) 2 1 d . . .
C17 C 0.1501(3) 0.7657(3) 0.2161(2) Uani 0.0245(11) 2 1 d . . .
C18 C 0.7811(2) 0.1715(2) 0.47022(20) Uani 0.0132(9) 2 1 d . . .
C19 C 0.0606(3) 0.2345(3) 0.2489(2) Uani 0.0212(10) 2 1 d . . .
C20 C 0.8637(3) -0.0219(2) 0.4163(2) Uani 0.0214(10) 2 1 d . . .
C21 C 0.0609(3) 0.1297(3) 0.1896(2) Uani 0.0266(11) 2 1 d . . .
C22 C -0.0247(3) 0.8306(2) 0.1815(3) Uani 0.0218(11) 2 1 d . . .
C23 C 0.0620(3) 0.8134(3) 0.2500(3) Uani 0.0272(12) 2 1 d . . .
C24 C 0.1328(3) 0.0651(3) 0.2235(2) Uani 0.0246(11) 2 1 d . . .
H1c2 H 0.990367 0.06254 0.393286 Uiso 0.0253 2 1 d . . .
H1c3 H 0.063754 0.730498 -0.028442 Uiso 0.0236 2 1 d . . .
H1c5 H 0.742775 1.091609 0.235627 Uiso 0.0278 2 1 d . . .
H1c6 H 0.255575 0.058868 0.341106 Uiso 0.0248 2 1 d . . .
H1c7 H 0.657043 0.92493 0.223376 Uiso 0.0213 2 1 d . . .
H1c8 H 0.653314 0.088226 0.494019 Uiso 0.0196 2 1 d . . .
H1c9 H -0.084857 0.811586 0.03031 Uiso 0.0279 2 1 d . . .
H1c10 H 0.800598 1.116003 0.093887 Uiso 0.0294 2 1 d . . .
H1c11 H 0.256339 0.236244 0.442539 Uiso 0.0199 2 1 d . . .
H1c12 H 0.690943 0.808684 -0.071046 Uiso 0.0185 2 1 d . . .
H1c13 H 0.919143 0.228769 0.438475 Uiso 0.0192 2 1 d . . .
H1c14 H 0.774328 0.976169 -0.058793 Uiso 0.0278 2 1 d . . .
H1c15 H 0.723876 -0.077801 0.447221 Uiso 0.0254 2 1 d . . .
H1c17 H 0.210672 0.753948 0.263756 Uiso 0.0294 2 1 d . . .
H1c19 H 0.011297 0.279967 0.225352 Uiso 0.0255 2 1 d . . .
H1c20 H 0.892574 -0.089343 0.397606 Uiso 0.0257 2 1 d . . .
H1c21 H 0.010813 0.102165 0.124656 Uiso 0.0319 2 1 d . . .
H1c22 H -0.085199 0.863906 0.205234 Uiso 0.0262 2 1 d . . .
H1c23 H 0.061438 0.834418 0.321465 Uiso 0.0327 2 1 d . . .
H1c24 H 0.132622 -0.007017 0.182105 Uiso 0.0295 2 1 d . . .
H1n3 H 0.279(2) 0.719(2) 0.052(3) Uiso 0.0169 2 1 d . . .
H2n3 H 0.215(3) 0.6238(15) 0.0272(19) Uiso 0.0169 2 1 d . . .
H1n1 H 0.5437(10) 0.765(3) 0.073(3) Uiso 0.0183 2 1 d . . .
H1n4 H 0.788(2) 0.322(2) 0.542(2) Uiso 0.0151 2 1 d . . .
H1o25 H 0.400(3) 0.8760(11) 0.0854(17) Uiso 0.0225 2 1 d . . .
H2n4 H 0.6821(17) 0.276(3) 0.524(2) Uiso 0.0151 2 1 d . . .
H2n1 H 0.644(3) 0.731(3) 0.1159(19) Uiso 0.0183 2 1 d . . .
H3n1 H 0.607(3) 0.7025(19) 0.0130(15) Uiso 0.0183 2 1 d . . .
H1n2 H 0.0708(13) 0.405(3) 0.397(3) Uiso 0.0158 2 1 d . . .
H1o21 H 0.073(3) 0.567(3) 0.3173(6) Uiso 0.0215 2 1 d . . .
H2n2 H 0.154(3) 0.388(3) 0.4678(7) Uiso 0.0158 2 1 d . . .
H1o26 H 0.857(3) 0.5649(18) 0.034(2) Uiso 0.021 2 1 d . . .
H3n4 H 0.724(3) 0.296(3) 0.4447(15) Uiso 0.0151 2 1 d . . .
H3n3 H 0.279(3) 0.662(3) 0.1222(19) Uiso 0.0169 2 1 d . . .
H2o25 H 0.395(3) 0.829(2) -0.0129(12) Uiso 0.0225 2 1 d . . .
H3n2 H 0.176(2) 0.424(2) 0.387(3) Uiso 0.0158 2 1 d . . .
H1o27 H 0.445(2) 0.942(2) 0.250(3) Uiso 0.0339 2 1 d . . .
H2o26 H 0.845(3) 0.530(2) 0.1105(16) Uiso 0.021 2 1 d . . .
H1o5 H 0.5576(16) 0.602(3) 0.543(2) Uiso 0.0127 2 1 d . . .
H2o27 H 0.431(3) 1.0357(11) 0.236(3) Uiso 0.0339 2 1 d . . .
H2o21 H 0.0225(15) 0.626(3) 0.385(2) Uiso 0.0215 2 1 d . . .
H1o20 H 0.605(3) 0.484(2) -0.004(2) Uiso 0.0127 2 1 d . . .
H2o28 H 0.1008(19) 0.453(3) 0.160(3) Uiso 0.0325 2 1 d . . .
H1o28 H 0.006(2) 0.492(3) 0.143(2) Uiso 0.0325 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O6 . . 1.6948(19) ?
Mo1 O10 . . 1.935(2) ?
Mo1 O11 . . 1.940(2) ?
Mo1 O22 . . 1.7167(18) ?
Mo2 O8 . . 1.7185(17) ?
Mo2 O13 . . 1.936(2) ?
Mo2 O17 . . 1.708(2) ?
Mo2 O19 . . 1.884(2) ?
Mo3 O13 . . 1.9458(16) ?
Mo3 O18 . . 1.706(2) ?
Mo3 O23 . . 1.714(2) ?
Mo3 O24 . . 1.9153(18) ?
Mo4 O1 . . 1.708(2) ?
Mo4 O4 . . 1.7165(18) ?
Mo4 O11 . . 1.9162(18) ?
Mo4 O24 . . 1.909(2) ?
Mo5 O10 . . 1.9367(18) ?
Mo5 O14 . . 1.706(2) ?
Mo5 O15 . . 1.7044(18) ?
Mo5 O19 . . 1.9254(19) ?
P1 O2 . . 1.5289(19) ?
P1 O3 . . 1.529(2) ?
P1 O7 . . 1.5350(17) ?
P1 O20 . . 1.567(2) ?
P2 O5 . . 1.5566(17) ?
P2 O9 . . 1.517(2) ?
P2 O12 . . 1.540(2) ?
P2 O16 . . 1.549(2) ?
O5 H1o5 . . 0.82(3) ?
O20 H1o20 . . 0.82(3) ?
O21 H1o21 . . 0.820(11) ?
O21 H2o21 . . 0.82(2) ?
O25 H1o25 . . 0.820(16) ?
O25 H2o25 . . 0.82(2) ?
O26 H1o26 . . 0.82(3) ?
O26 H2o26 . . 0.82(3) ?
O27 H1o27 . . 0.82(4) ?
O27 H2o27 . . 0.820(18) ?
O28 H2o28 . . 0.82(3) ?
O28 H1o28 . . 0.82(4) ?
N1 C1 . . 1.466(4) ?
N1 H1n1 . . 0.860(17) ?
N1 H2n1 . . 0.86(3) ?
N1 H3n1 . . 0.86(2) ?
N2 C16 . . 1.473(3) ?
N2 H1n2 . . 0.86(2) ?
N2 H2n2 . . 0.860(13) ?
N2 H3n2 . . 0.86(4) ?
N3 C4 . . 1.460(4) ?
N3 H1n3 . . 0.86(4) ?
N3 H2n3 . . 0.860(19) ?
N3 H3n3 . . 0.86(3) ?
N4 C18 . . 1.468(4) ?
N4 H1n4 . . 0.86(2) ?
N4 H2n4 . . 0.86(3) ?
N4 H3n4 . . 0.86(3) ?
C1 C7 . . 1.383(4) ?
C1 C12 . . 1.377(5) ?
C2 C13 . . 1.396(4) ?
C2 C20 . . 1.384(5) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.383(4) ?
C3 C9 . . 1.390(5) ?
C3 H1c3 . . 0.96 ?
C4 C17 . . 1.383(4) ?
C5 C7 . . 1.392(5) ?
C5 C10 . . 1.390(6) ?
C5 H1c5 . . 0.96 ?
C6 C11 . . 1.390(4) ?
C6 C24 . . 1.393(4) ?
C6 H1c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C8 C15 . . 1.391(4) ?
C8 C18 . . 1.386(4) ?
C8 H1c8 . . 0.96 ?
C9 C22 . . 1.389(5) ?
C9 H1c9 . . 0.96 ?
C10 C14 . . 1.384(4) ?
C10 H1c10 . . 0.96 ?
C11 C16 . . 1.382(4) ?
C11 H1c11 . . 0.96 ?
C12 C14 . . 1.392(5) ?
C12 H1c12 . . 0.96 ?
C13 C18 . . 1.382(5) ?
C13 H1c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C15 C20 . . 1.396(5) ?
C15 H1c15 . . 0.96 ?
C16 C19 . . 1.380(4) ?
C17 C23 . . 1.390(5) ?
C17 H1c17 . . 0.96 ?
C19 C21 . . 1.393(4) ?
C19 H1c19 . . 0.96 ?
C20 H1c20 . . 0.96 ?
C21 C24 . . 1.380(5) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.378(5) ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Mo1 O10 . . . 101.24(9) ?
O6 Mo1 O11 . . . 97.14(9) ?
O6 Mo1 O22 . . . 105.12(9) ?
O10 Mo1 O11 . . . 149.17(8) ?
O10 Mo1 O22 . . . 97.91(9) ?
O11 Mo1 O22 . . . 100.92(9) ?
O8 Mo2 O13 . . . 100.34(9) ?
O8 Mo2 O17 . . . 102.73(10) ?
O8 Mo2 O19 . . . 102.82(8) ?
O13 Mo2 O17 . . . 99.41(9) ?
O13 Mo2 O19 . . . 143.55(8) ?
O17 Mo2 O19 . . . 102.43(10) ?
O13 Mo3 O18 . . . 99.80(9) ?
O13 Mo3 O23 . . . 96.79(9) ?
O13 Mo3 O24 . . . 149.71(8) ?
O18 Mo3 O23 . . . 105.05(10) ?
O18 Mo3 O24 . . . 100.19(8) ?
O23 Mo3 O24 . . . 99.70(9) ?
O1 Mo4 O4 . . . 105.13(10) ?
O1 Mo4 O11 . . . 99.88(9) ?
O1 Mo4 O24 . . . 101.79(10) ?
O4 Mo4 O11 . . . 99.93(8) ?
O4 Mo4 O24 . . . 101.12(9) ?
O11 Mo4 O24 . . . 144.49(8) ?
O10 Mo5 O14 . . . 100.83(9) ?
O10 Mo5 O15 . . . 100.59(9) ?
O10 Mo5 O19 . . . 143.01(8) ?
O14 Mo5 O15 . . . 102.79(10) ?
O14 Mo5 O19 . . . 103.91(10) ?
O15 Mo5 O19 . . . 100.24(8) ?
O2 P1 O3 . . . 109.08(11) ?
O2 P1 O7 . . . 110.35(11) ?
O2 P1 O20 . . . 109.11(10) ?
O3 P1 O7 . . . 112.99(10) ?
O3 P1 O20 . . . 105.83(11) ?
O7 P1 O20 . . . 109.33(11) ?
O5 P2 O9 . . . 111.60(11) ?
O5 P2 O12 . . . 104.81(10) ?
O5 P2 O16 . . . 108.99(10) ?
O9 P2 O12 . . . 111.56(11) ?
O9 P2 O16 . . . 107.35(10) ?
O12 P2 O16 . . . 112.56(12) ?
P2 O5 H1o5 . . . 114.8(18) ?
Mo1 O10 Mo5 . . . 122.55(11) ?
Mo1 O11 Mo4 . . . 123.42(11) ?
Mo2 O13 Mo3 . . . 121.18(10) ?
Mo2 O19 Mo5 . . . 151.17(11) ?
P1 O20 H1o20 . . . 115(2) ?
H1o21 O21 H2o21 . . . 108(3) ?
Mo3 O24 Mo4 . . . 124.26(9) ?
H1o25 O25 H2o25 . . . 108(3) ?
H1o26 O26 H2o26 . . . 108(3) ?
H1o27 O27 H2o27 . . . 108(3) ?
H2o28 O28 H1o28 . . . 108(4) ?
C1 N1 H1n1 . . . 107(3) ?
C1 N1 H2n1 . . . 109(2) ?
C1 N1 H3n1 . . . 116(2) ?
H1n1 N1 H2n1 . . . 113(4) ?
H1n1 N1 H3n1 . . . 108(3) ?
H2n1 N1 H3n1 . . . 104(3) ?
C16 N2 H1n2 . . . 112.8(19) ?
C16 N2 H2n2 . . . 109(2) ?
C16 N2 H3n2 . . . 111(2) ?
H1n2 N2 H2n2 . . . 106(3) ?
H1n2 N2 H3n2 . . . 106(3) ?
H2n2 N2 H3n2 . . . 111(3) ?
C4 N3 H1n3 . . . 114(2) ?
C4 N3 H2n3 . . . 110(2) ?
C4 N3 H3n3 . . . 110(2) ?
H1n3 N3 H2n3 . . . 108(3) ?
H1n3 N3 H3n3 . . . 111(3) ?
H2n3 N3 H3n3 . . . 104(3) ?
C18 N4 H1n4 . . . 110.6(18) ?
C18 N4 H2n4 . . . 114(3) ?
C18 N4 H3n4 . . . 108(2) ?
H1n4 N4 H2n4 . . . 108(3) ?
H1n4 N4 H3n4 . . . 106(3) ?
H2n4 N4 H3n4 . . . 110(3) ?
N1 C1 C7 . . . 117.4(3) ?
N1 C1 C12 . . . 119.8(2) ?
C7 C1 C12 . . . 122.7(3) ?
C13 C2 C20 . . . 120.0(3) ?
C13 C2 H1c2 . . . 120.02 ?
C20 C2 H1c2 . . . 120.02 ?
C4 C3 C9 . . . 119.0(3) ?
C4 C3 H1c3 . . . 120.52 ?
C9 C3 H1c3 . . . 120.52 ?
N3 C4 C3 . . . 118.6(3) ?
N3 C4 C17 . . . 120.2(3) ?
C3 C4 C17 . . . 121.2(3) ?
C7 C5 C10 . . . 119.8(3) ?
C7 C5 H1c5 . . . 120.09 ?
C10 C5 H1c5 . . . 120.09 ?
C11 C6 C24 . . . 119.9(3) ?
C11 C6 H1c6 . . . 120.05 ?
C24 C6 H1c6 . . . 120.05 ?
C1 C7 C5 . . . 118.5(3) ?
C1 C7 H1c7 . . . 120.76 ?
C5 C7 H1c7 . . . 120.76 ?
C15 C8 C18 . . . 118.7(3) ?
C15 C8 H1c8 . . . 120.65 ?
C18 C8 H1c8 . . . 120.65 ?
C3 C9 C22 . . . 120.3(3) ?
C3 C9 H1c9 . . . 119.84 ?
C22 C9 H1c9 . . . 119.84 ?
C5 C10 C14 . . . 120.4(3) ?
C5 C10 H1c10 . . . 119.82 ?
C14 C10 H1c10 . . . 119.82 ?
C6 C11 C16 . . . 118.7(2) ?
C6 C11 H1c11 . . . 120.64 ?
C16 C11 H1c11 . . . 120.64 ?
C1 C12 C14 . . . 118.2(3) ?
C1 C12 H1c12 . . . 120.92 ?
C14 C12 H1c12 . . . 120.92 ?
C2 C13 C18 . . . 118.7(3) ?
C2 C13 H1c13 . . . 120.63 ?
C18 C13 H1c13 . . . 120.63 ?
C10 C14 C12 . . . 120.4(3) ?
C10 C14 H1c14 . . . 119.79 ?
C12 C14 H1c14 . . . 119.79 ?
C8 C15 C20 . . . 119.9(3) ?
C8 C15 H1c15 . . . 120.06 ?
C20 C15 H1c15 . . . 120.06 ?
N2 C16 C11 . . . 119.3(2) ?
N2 C16 C19 . . . 118.4(3) ?
C11 C16 C19 . . . 122.3(3) ?
C4 C17 C23 . . . 119.2(3) ?
C4 C17 H1c17 . . . 120.38 ?
C23 C17 H1c17 . . . 120.38 ?
N4 C18 C8 . . . 119.9(3) ?
N4 C18 C13 . . . 117.9(3) ?
C8 C18 C13 . . . 122.2(3) ?
C16 C19 C21 . . . 118.4(3) ?
C16 C19 H1c19 . . . 120.82 ?
C21 C19 H1c19 . . . 120.82 ?
C2 C20 C15 . . . 120.5(3) ?
C2 C20 H1c20 . . . 119.73 ?
C15 C20 H1c20 . . . 119.73 ?
C19 C21 C24 . . . 120.4(3) ?
C19 C21 H1c21 . . . 119.79 ?
C24 C21 H1c21 . . . 119.79 ?
C9 C22 C23 . . . 120.0(3) ?
C9 C22 H1c22 . . . 120.02 ?
C23 C22 H1c22 . . . 120.02 ?
C17 C23 C22 . . . 120.3(3) ?
C17 C23 H1c23 . . . 119.86 ?
C22 C23 H1c23 . . . 119.86 ?
C6 C24 C21 . . . 120.3(3) ?
C6 C24 H1c24 . . . 119.86 ?
C21 C24 H1c24 . . . 119.86 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11 H1c11 O24 . . 2_666 0.96 2.50 3.432(3) 164.55 ?
C19 H1c19 O6 . . 1_455 0.96 2.46 3.319(4) 149.48 ?
N3 H1n3 O25 . . . 0.86(4) 1.97(3) 2.799(4) 162(3) ?
N3 H2n3 O20 . . 2_665 0.860(19) 2.46(3) 2.819(3) 106(3) ?
N3 H2n3 O26 . . 2_665 0.860(19) 2.00(2) 2.841(3) 164(3) ?
N1 H1n1 O23 . . . 0.860(17) 2.45(4) 2.946(4) 117(3) ?
N1 H1n1 O25 . . . 0.860(17) 2.04(2) 2.853(4) 158(4) ?
N4 H1n4 O21 . . 2_666 0.86(2) 1.89(2) 2.735(3) 165(3) ?
O25 H1o25 O27 . . . 0.820(16) 1.95(2) 2.721(3) 157(2) ?
N4 H2n4 O18 . . 2_666 0.86(3) 2.08(3) 2.915(4) 164(4) ?
N1 H2n1 O1 . . . 0.86(3) 2.15(3) 2.946(3) 153(3) ?
N1 H3n1 O2 . . 2_665 0.86(2) 2.07(2) 2.879(3) 156(3) ?
N2 H1n2 O22 . . 1_455 0.86(2) 2.101(16) 2.932(3) 162(3) ?
O21 H1o21 O28 . . . 0.820(11) 1.891(15) 2.699(3) 168(3) ?
N2 H2n2 O4 . . 2_666 0.860(13) 2.32(3) 3.039(4) 141(3) ?
N2 H2n2 O12 . . 2_666 0.860(13) 2.39(2) 3.124(3) 143(3) ?
O26 H1o26 O8 . . 2_665 0.82(3) 2.29(3) 2.944(3) 137(2) ?
N4 H3n4 O10 . . . 0.86(3) 1.95(2) 2.780(3) 162(3) ?
N3 H3n3 O13 . . . 0.86(3) 1.92(3) 2.776(3) 174(3) ?
O25 H2o25 O15 . . 2_665 0.82(2) 2.05(3) 2.794(3) 150(4) ?
N2 H3n2 O17 . . . 0.86(4) 2.03(4) 2.874(4) 165(3) ?
O27 H1o27 O23 . . . 0.82(4) 2.13(3) 2.831(3) 143(3) ?
O26 H2o26 O11 . . . 0.82(3) 1.94(3) 2.740(3) 165(3) ?
O5 H1o5 O9 . . 2_666 0.82(3) 1.83(3) 2.648(3) 173(4) ?
O27 H2o27 O14 . . 1_565 0.820(18) 2.120(18) 2.915(3) 163(4) ?
O21 H2o21 O4 . . 1_455 0.82(2) 2.21(2) 3.028(3) 176(3) ?
O20 H1o20 O2 . . 2_665 0.82(3) 1.82(3) 2.635(3) 176(3) ?
O28 H2o28 O8 . . . 0.82(3) 2.02(3) 2.842(3) 175(3) ?
O28 H1o28 O26 . . 1_455 0.82(4) 1.99(3) 2.776(3) 161(4) ?


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1839199'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_vrf_PLAT110_I                   
;
PROBLEM: 
ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: 
The current unit cell is based on observed reflections.
;

_vrf_PLAT934_I                   
;
PROBLEM: 
Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          9 Check  
RESPONSE: 
These reflections are related to a cage disorder that could not be simulated.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H24 Mo12 N3 O40.343 P1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H24 Mo12 N3 O40.343 P1'
_chemical_formula_weight         1966
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3;-2"c'
_symmetry_Int_Tables_number      167

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 x-y,-y,-z+1/2
6 -x,-x+y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 -x+y,y,z+1/2
12 x,x-y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 x-y+2/3,-y+1/3,-z+5/6
18 -x+2/3,-x+y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 -x+y+2/3,y+1/3,z+5/6
24 x+2/3,x-y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 x-y+1/3,-y+2/3,-z+1/6
30 -x+1/3,-x+y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 -x+y+1/3,y+2/3,z+1/6
36 x+1/3,x-y+2/3,z+1/6

_cell_length_a                   16.3798(3)
_cell_length_b                   16.3798(3)
_cell_length_c                   50.2781(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11682.3(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            12

_cell_measurement_reflns_used    46639
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      29.46
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.3534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             11073

_exptl_absorpt_coefficient_mu    3.892
_exptl_crystal_description       'polygon shape'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.138
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3567
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            57833
_diffrn_reflns_theta_min         3.3
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_full        29.58
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_reduction_process 
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.
The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total             3593
_reflns_number_gt                3218
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_gt          0.0483
_refine_ls_R_factor_all          0.0208
_refine_ls_wR_factor_ref         0.0496
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3593
_refine_ls_number_parameters     190
_refine_ls_number_restraints     2
_refine_ls_number_constraints    32
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0004
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2240(110)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N1 . H1n1 . 0.86 0.001
N1 . H2n1 . 0.86 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.319130(13) 0.442167(13) 0.032562(4) Uani 0.00747(7) 36 1 d . . .
Mo2 Mo 0.548999(13) 0.663993(13) 0.037726(4) Uani 0.00750(8) 36 1 d . . .
Mo3 Mo 0.411164(13) 0.605877(13) -0.025061(4) Uani 0.00691(7) 36 1 d . . .
Mo4 Mo 0.267337(13) 0.516177(13) 0.089804(4) Uani 0.00718(7) 36 1 d . . .
P1 P 0.333333 0.666667 0.033791(17) Uani 0.0046(2) 12 1 d . . .
O1 O 0.45336(11) 0.56443(11) -0.04862(3) Uani 0.0121(6) 36 1 d . . .
O2 O 0.33321(10) 0.34756(10) 0.02872(3) Uani 0.0111(6) 36 1 d . . .
O3 O 0.64167(10) 0.64692(11) 0.03414(3) Uani 0.0109(6) 36 1 d . . .
O4 O 0.44154(11) 0.72302(10) -0.03880(3) Uani 0.0089(6) 36 1 d . . .
O5 O 0.18972(10) 0.38916(11) 0.02899(3) Uani 0.0085(6) 36 1 d . . .
O6 O 0.44720(10) 0.54422(10) 0.04161(3) Uani 0.0082(6) 36 1 d . . .
O7 O 0.24341(10) 0.46928(11) 0.12062(3) Uani 0.0106(6) 36 1 d . . .
O8 O 0.38764(10) 0.61564(10) 0.09338(3) Uani 0.0085(6) 36 1 d . . .
O9 O 0.30041(11) 0.43852(10) 0.07139(3) Uani 0.0091(6) 36 1 d . . .
O10 O 0.50572(11) 0.65341(10) 0.00012(3) Uani 0.0093(6) 36 1 d . . .
O11 O 0.55699(10) 0.69767(10) 0.07301(3) Uani 0.0088(6) 36 1 d . . .
O12 O 0.34437(10) 0.49520(11) -0.00118(3) Uani 0.0092(6) 36 1 d . . .
O13 O 0.333333 0.666667 0.00325(5) Uani 0.0066(6) 12 1 d . . .
O14 O 0.28283(10) 0.71824(10) 0.04388(3) Uani 0.0070(5) 36 1 d . . .
N1 N 0.34583(14) 0.17271(12) 0.03176(4) Uani 0.0118(7) 36 1 d . . .
C2 C 0.24900(16) 0.11436(16) 0.02072(5) Uani 0.0159(9) 36 1 d . . .
C3 C 0.34837(17) 0.17831(17) 0.06120(4) Uani 0.0172(10) 36 1 d . . .
H1c2 H 0.221964 0.05101 0.027265 Uiso 0.0191 36 1 d . . .
H2c2 H 0.210581 0.140454 0.026128 Uiso 0.0191 36 1 d . . .
H3c2 H 0.252084 0.114032 0.001655 Uiso 0.0191 36 1 d . . .
H1c3 H 0.412693 0.210577 0.067126 Uiso 0.0206 36 1 d . . .
H2c3 H 0.317789 0.212162 0.06701 Uiso 0.0206 36 1 d . . .
H3c3 H 0.316257 0.115809 0.068514 Uiso 0.0206 36 1 d . . .
H1n1 H 0.380813 0.150561 0.026429 Uiso 0.0141 36 1 d . . .
H2n1 H 0.371243 0.228621 0.0252 Uiso 0.0141 36 1 d . . .
Ox O 0 0 0 Uiso 0.25(2) 6 0.69(5) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O2 . . 1.688(2) ?
Mo1 O5 . . 1.8544(15) ?
Mo1 O6 . . 1.9736(12) ?
Mo1 O9 . . 1.9722(14) ?
Mo1 O12 . . 1.8562(15) ?
Mo2 O3 . . 1.685(2) ?
Mo2 O5 . 2_665 1.989(2) ?
Mo2 O6 . . 1.8428(12) ?
Mo2 O10 . . 1.9962(15) ?
Mo2 O11 . . 1.8431(14) ?
Mo3 O1 . . 1.6767(19) ?
Mo3 O4 . . 1.8579(16) ?
Mo3 O4 . 3_565 1.986(2) ?
Mo3 O10 . . 1.8444(15) ?
Mo3 O12 . . 1.9852(14) ?
Mo4 O7 . . 1.6861(15) ?
Mo4 O8 . . 1.8328(12) ?
Mo4 O8 . 3_565 1.986(2) ?
Mo4 O9 . . 1.8596(19) ?
Mo4 O11 . 3_565 1.9916(19) ?
P1 O13 . . 1.536(3) ?
P1 O14 . . 1.5343(19) ?
P1 O14 . 2_665 1.5343(19) ?
P1 O14 . 3_565 1.5343(19) ?
N1 C2 . . 1.490(3) ?
N1 C3 . . 1.482(3) ?
H1c2 C2 . . 0.96 ?
H2c2 C2 . . 0.96 ?
H3c2 C2 . . 0.96 ?
H1c3 C3 . . 0.96 ?
H2c3 C3 . . 0.96 ?
H3c3 C3 . . 0.96 ?
H1n1 N1 . . 0.86 ?
H2n1 N1 . . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mo1 O5 . . . 102.01(7) ?
O2 Mo1 O6 . . . 103.22(7) ?
O2 Mo1 O9 . . . 100.13(8) ?
O2 Mo1 O12 . . . 102.97(8) ?
O5 Mo1 O6 . . . 154.28(8) ?
O5 Mo1 O9 . . . 87.57(7) ?
O5 Mo1 O12 . . . 93.76(7) ?
O6 Mo1 O9 . . . 83.15(6) ?
O6 Mo1 O12 . . . 85.45(6) ?
O9 Mo1 O12 . . . 156.03(8) ?
O3 Mo2 O5 . . 2_665 99.70(8) ?
O3 Mo2 O6 . . . 104.20(8) ?
O3 Mo2 O10 . . . 101.21(7) ?
O3 Mo2 O11 . . . 102.57(8) ?
O5 Mo2 O6 2_665 . . 154.35(8) ?
O5 Mo2 O10 2_665 . . 81.23(6) ?
O5 Mo2 O11 2_665 . . 87.47(7) ?
O6 Mo2 O10 . . . 85.12(6) ?
O6 Mo2 O11 . . . 96.18(6) ?
O10 Mo2 O11 . . . 155.06(9) ?
O1 Mo3 O4 . . . 101.75(8) ?
O1 Mo3 O4 . . 3_565 99.94(8) ?
O1 Mo3 O10 . . . 103.10(8) ?
O1 Mo3 O12 . . . 102.01(8) ?
O4 Mo3 O4 . . 3_565 87.49(7) ?
O4 Mo3 O10 . . . 94.85(7) ?
O4 Mo3 O12 . . . 155.32(8) ?
O4 Mo3 O10 3_565 . . 155.82(7) ?
O4 Mo3 O12 3_565 . . 81.95(7) ?
O10 Mo3 O12 . . . 86.19(6) ?
O7 Mo4 O8 . . . 102.50(6) ?
O7 Mo4 O8 . . 3_565 100.63(8) ?
O7 Mo4 O9 . . . 103.11(9) ?
O7 Mo4 O11 . . 3_565 100.40(6) ?
O8 Mo4 O8 . . 3_565 85.24(8) ?
O8 Mo4 O9 . . . 96.06(7) ?
O8 Mo4 O11 . . 3_565 155.50(7) ?
O8 Mo4 O9 3_565 . . 155.33(7) ?
O8 Mo4 O11 3_565 . 3_565 82.09(8) ?
O9 Mo4 O11 . . 3_565 87.10(8) ?
O13 P1 O14 . . . 109.31(6) ?
O13 P1 O14 . . 2_665 109.31(6) ?
O13 P1 O14 . . 3_565 109.31(6) ?
O14 P1 O14 . . 2_665 109.63(9) ?
O14 P1 O14 . . 3_565 109.63(9) ?
O14 P1 O14 2_665 . 3_565 109.63(9) ?
Mo4 O8 Mo4 . . 2_665 152.14(11) ?
C2 N1 C3 . . . 113.54(17) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H3c2 O5 . . 8_555 0.96 2.50 3.203(3) 130.41 ?
N1 H1n1 O3 . . 2_655 0.86 2.39 2.978(4) 126.08 ?
N1 H1n1 O12 . . 8_555 0.86 2.26 3.058(3) 154.19 ?
N1 H2n1 O2 . . . 0.86 2.33 2.977(3) 132.22 ?
N1 H2n1 O10 . . 7_665 0.86 2.35 3.109(2) 147.45 ?


####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1839198'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: 
Short Inter D...A Contact
RESPONSE: 
Molecule of Dimethylformamid (DMF) is disordered 1:1 through 
an inversion centre. Atoms C1d nad H1C1d belong to DMF. 
Half-occupied water O2w, O2w exists just in the cases 
when DMF does not exist. Hydrogens pertain to half-occupied 
water O1w, O2w are not visible in difference Fourier map.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H93 Mo10 N11 O51 P4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C23 H93 Mo10 N11 O51 P4'
_chemical_formula_weight         2423.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   15.8583(6)
_cell_length_b                   17.3578(5)
_cell_length_c                   14.8499(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.933(3)
_cell_angle_gamma                90
_cell_volume                     3706.7(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    7747
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      74.02
_cell_measurement_temperature    95.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2392

_exptl_absorpt_coefficient_mu    15.165
_exptl_crystal_description       'polygon shape'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.031
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.738
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12389
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         74.25
_diffrn_reflns_theta_full        71.05
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.
The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total             7224
_reflns_number_gt                6403
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_gt          0.0556
_refine_ls_R_factor_all          0.0278
_refine_ls_wR_factor_ref         0.0582
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7224
_refine_ls_number_parameters     491
_refine_ls_number_restraints     14
_refine_ls_number_constraints    192
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0354
_refine_ls_shift/su_mean         0.0011
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       420(30)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -0.0483 2.7339 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  
"Jana2006 (Petříček, Dušek & Palatinus, 2014)"

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N1 . H1n1 . 0.86 0.001
N1 . H2n1 . 0.86 0.001
N2 . H1n2 . 0.86 0.001
N2 . H2n2 . 0.86 0.001
N3 . H1n3 . 0.86 0.001
N3 . H2n3 . 0.86 0.001
N4 . H1n4 . 0.86 0.001
N4 . H2n4 . 0.86 0.001
N5 . H1n5 . 0.86 0.001
N5 . H2n5 . 0.86 0.001
O3 . H1o3 . 0.82 0.001
O1 . H1o1 . 0.82 0.001
O19 . H1o19 . 0.82 0.001
O19 . H2o19 . 0.82 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.374476(15) 0.390091(13) 0.162081(17) Uani 0.00693(8) 4 1 d . . .
Mo2 Mo 0.227551(15) 0.322100(13) 0.255657(17) Uani 0.00662(8) 4 1 d . . .
Mo3 Mo 0.342782(15) 0.582997(13) 0.127725(17) Uani 0.00840(8) 4 1 d . . .
Mo4 Mo 0.129264(15) 0.473847(13) 0.318343(17) Uani 0.00784(8) 4 1 d . . .
Mo5 Mo 0.217537(15) 0.638217(13) 0.276601(18) Uani 0.00880(8) 4 1 d . . .
P1 P 0.36119(5) 0.48679(4) 0.35384(5) Uani 0.0064(2) 4 1 d . . .
P2 P 0.15728(5) 0.47877(4) 0.10290(5) Uani 0.0068(2) 4 1 d . . .
O1 O 0.05877(14) 0.45033(12) 0.03576(16) Uani 0.0107(7) 4 1 d . . .
O2 O 0.12015(14) 0.37636(12) 0.24599(16) Uani 0.0092(7) 4 1 d . . .
O3 O 0.45122(14) 0.45380(12) 0.43680(16) Uani 0.0100(7) 4 1 d . . .
O4 O 0.27971(13) 0.43424(12) 0.34683(15) Uani 0.0081(7) 4 1 d . . .
O5 O 0.11495(16) 0.67906(13) 0.19638(18) Uani 0.0158(8) 4 1 d . . .
O6 O 0.36983(14) 0.48656(12) 0.25345(16) Uani 0.0087(7) 4 1 d . . .
O7 O 0.15865(14) 0.52050(12) 0.19569(16) Uani 0.0093(7) 4 1 d . . .
O8 O 0.21861(14) 0.40513(12) 0.13306(16) Uani 0.0087(7) 4 1 d . . .
O9 O 0.17495(15) 0.25327(13) 0.16578(16) Uani 0.0117(7) 4 1 d . . .
O10 O 0.34599(14) 0.56951(12) 0.37663(16) Uani 0.0090(7) 4 1 d . . .
O11 O 0.19497(14) 0.53360(12) 0.04873(16) Uani 0.0096(7) 4 1 d . . .
O12 O 0.49215(15) 0.37663(13) 0.21751(17) Uani 0.0117(7) 4 1 d . . .
O13 O 0.36444(15) 0.48197(12) 0.08419(16) Uani 0.0101(7) 4 1 d . . .
O14 O 0.25824(15) 0.27198(13) 0.36500(17) Uani 0.0120(7) 4 1 d . . .
O15 O 0.26941(15) 0.71189(13) 0.35760(18) Uani 0.0146(8) 4 1 d . . .
O16 O 0.17391(15) 0.57530(13) 0.35702(17) Uani 0.0115(7) 4 1 d . . .
O17 O 0.33596(15) 0.32792(13) 0.06176(17) Uani 0.0132(8) 4 1 d . . .
O18 O 0.31313(16) 0.63321(13) 0.01975(17) Uani 0.0149(8) 4 1 d . . .
O19 O 0.49627(17) 0.75456(15) 0.11599(19) Uani 0.0185(8) 4 1 d . . .
O20 O 0.45632(15) 0.61130(13) 0.19509(17) Uani 0.0137(8) 4 1 d . . .
O21 O 0.34974(14) 0.32825(12) 0.25739(16) Uani 0.0092(7) 4 1 d . . .
O22 O 0.28397(14) 0.63790(12) 0.19488(16) Uani 0.0108(7) 4 1 d . . .
O23 O 0.15071(15) 0.43749(13) 0.43351(17) Uani 0.0132(8) 4 1 d . . .
O24 O 0.01162(15) 0.48965(13) 0.26300(18) Uani 0.0140(8) 4 1 d . . .
N1 N 0.6626(2) 0.5228(2) 0.1096(2) Uani 0.0224(11) 4 1 d . . .
N2 N 0.3583(2) 0.87277(17) 0.0618(2) Uani 0.0165(10) 4 1 d . . .
N3 N 0.8620(2) 0.68782(18) 0.0484(2) Uani 0.0195(10) 4 1 d . . .
N4 N 0.4255(2) 0.18116(17) 0.0345(2) Uani 0.0187(10) 4 1 d . . .
N5 N 0.92265(19) 0.36804(16) 0.1014(2) Uani 0.0159(9) 4 1 d . . .
C1 C 0.8874(2) 0.6339(2) 0.1328(3) Uani 0.0212(12) 4 1 d . . .
C2 C 0.3516(3) 0.9517(2) 0.0949(3) Uani 0.0202(12) 4 1 d . . .
C3 C 0.2853(3) 0.8205(2) 0.0654(3) Uani 0.0259(14) 4 1 d . . .
O1d O 0.1934(5) 1.0039(4) 0.2100(5) Uani 0.032(2) 4 0.5 d . . .
O1w O 0.1653(4) 0.9937(3) 0.2410(5) Uani 0.0197(19) 4 0.5 d . . .
C4 C 0.3707(3) 0.1501(2) 0.0865(3) Uani 0.0219(12) 4 1 d . . .
C5 C 0.9291(3) 0.3071(2) 0.0353(4) Uani 0.0316(15) 4 1 d . . .
C6 C 0.5148(2) 0.2172(2) 0.1030(3) Uani 0.0178(11) 4 1 d . . .
C7 C 0.6045(3) 0.4583(3) 0.1186(3) Uani 0.0339(16) 4 1 d . . .
C8 C 0.8881(3) 0.3406(3) 0.1740(3) Uani 0.0390(16) 4 1 d . . .
C9 C 0.6320(3) 0.5993(3) 0.1272(3) Uani 0.0314(15) 4 1 d . . .
C10 C 0.9123(2) 0.76182(19) 0.0740(3) Uani 0.0159(11) 4 1 d . . .
O2w O 0.2013(4) 1.0984(3) 0.1308(4) Uani 0.0212(18) 4 0.5 d . . .
C2d C -0.0124(6) 1.0690(5) 0.0071(7) Uani 0.024(3) 4 0.5 d . . .
C3d C 0.0547(8) 0.9379(5) 0.0398(8) Uani 0.026(3) 4 0.5 d . . .
N1d N 0.0615(4) 1.0180(4) 0.0709(5) Uani 0.020(2) 4 0.5 d . . .
C1d C 0.1308(5) 1.0438(6) 0.1541(6) Uani 0.028(3) 4 0.5 d . . .
H1c1 H 0.854005 0.586488 0.110184 Uiso 0.0255 4 1 d . . .
H2c1 H 0.953021 0.623982 0.160219 Uiso 0.0255 4 1 d . . .
H3c1 H 0.87168 0.656327 0.182851 Uiso 0.0255 4 1 d . . .
H1c2 H 0.406283 0.980177 0.103241 Uiso 0.0242 4 1 d . . .
H2c2 H 0.297688 0.97665 0.04607 Uiso 0.0242 4 1 d . . .
H3c2 H 0.346444 0.94966 0.157013 Uiso 0.0242 4 1 d . . .
H1c3 H 0.292602 0.770161 0.042952 Uiso 0.0311 4 1 d . . .
H2c3 H 0.291271 0.817374 0.132337 Uiso 0.0311 4 1 d . . .
H3c3 H 0.224983 0.840417 0.023132 Uiso 0.0311 4 1 d . . .
H1c4 H 0.315354 0.12583 0.039182 Uiso 0.0263 4 1 d . . .
H2c4 H 0.407375 0.112978 0.135179 Uiso 0.0263 4 1 d . . .
H3c4 H 0.353944 0.191431 0.118751 Uiso 0.0263 4 1 d . . .
H1c5 H 0.955001 0.328196 -0.007255 Uiso 0.0379 4 1 d . . .
H2c5 H 0.968366 0.266359 0.074608 Uiso 0.0379 4 1 d . . .
H3c5 H 0.868175 0.28708 -0.004327 Uiso 0.0379 4 1 d . . .
H1c6 H 0.5458 0.238024 0.065197 Uiso 0.0213 4 1 d . . .
H2c6 H 0.502468 0.257714 0.139786 Uiso 0.0213 4 1 d . . .
H3c6 H 0.553651 0.178957 0.148229 Uiso 0.0213 4 1 d . . .
H1c7 H 0.63184 0.410023 0.113785 Uiso 0.0406 4 1 d . . .
H2c7 H 0.601301 0.461451 0.181623 Uiso 0.0406 4 1 d . . .
H3c7 H 0.542975 0.46193 0.066179 Uiso 0.0406 4 1 d . . .
H1c8 H 0.886038 0.382855 0.214688 Uiso 0.0467 4 1 d . . .
H2c8 H 0.826758 0.319561 0.13926 Uiso 0.0467 4 1 d . . .
H3c8 H 0.929003 0.301435 0.215161 Uiso 0.0467 4 1 d . . .
H1c9 H 0.673506 0.638034 0.123254 Uiso 0.0377 4 1 d . . .
H2c9 H 0.570174 0.60927 0.077798 Uiso 0.0377 4 1 d . . .
H3c9 H 0.632202 0.600449 0.191921 Uiso 0.0377 4 1 d . . .
H1c10 H 0.897413 0.791473 0.014668 Uiso 0.0191 4 1 d . . .
H2c10 H 0.894255 0.789904 0.118755 Uiso 0.0191 4 1 d . . .
H3c10 H 0.978041 0.75225 0.105246 Uiso 0.0191 4 1 d . . .
H1o19 H 0.5479(14) 0.768(3) 0.156(3) Uiso 0.0222 4 1 d . . .
H2o19 H 0.490(3) 0.7115(12) 0.135(3) Uiso 0.0222 4 1 d . . .
H1c2d H -0.071313 1.043769 -0.012507 Uiso 0.0286 4 0.5 d . . .
H2c2d H -0.011693 1.115415 0.042579 Uiso 0.0286 4 0.5 d . . .
H3c2d H -0.002801 1.08154 -0.0509 Uiso 0.0286 4 0.5 d . . .
H1c3d H 0.066376 0.9342 -0.01844 Uiso 0.0309 4 0.5 d . . .
H2c3d H 0.09973 0.907773 0.092217 Uiso 0.0309 4 0.5 d . . .
H3c3d H -0.006603 0.918935 0.025073 Uiso 0.0309 4 0.5 d . . .
H1n1 H 0.720338 0.515546 0.150949 Uiso 0.0269 4 1 d . . .
H2n1 H 0.662456 0.521828 0.05094 Uiso 0.0269 4 1 d . . .
H1n2 H 0.412927 0.853929 0.098433 Uiso 0.0198 4 1 d . . .
H2n2 H 0.354321 0.874143 0.001575 Uiso 0.0198 4 1 d . . .
H1n3 H 0.802372 0.696413 0.023128 Uiso 0.0233 4 1 d . . .
H2n3 H 0.871198 0.665808 0.000712 Uiso 0.0233 4 1 d . . .
H1n4 H 0.392206 0.214771 -0.009613 Uiso 0.0224 4 1 d . . .
H2n4 H 0.436623 0.14442 0.001201 Uiso 0.0224 4 1 d . . .
H1n5 H 0.886932 0.404892 0.065791 Uiso 0.019 4 1 d . . .
H2n5 H 0.976846 0.389493 0.132768 Uiso 0.019 4 1 d . . .
H1o1 H 0.017(4) 0.483(4) 0.021(6) Uiso 0.0128 4 0.5 d . . .
H1o3 H 0.488(5) 0.482(4) 0.479(5) Uiso 0.0119 4 0.5 d . . .
H1c1d H 0.130766 1.097295 0.170457 Uiso 0.0336 4 0.5 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O12 . . 1.709(2) ?
Mo1 O13 . . 1.937(2) ?
Mo1 O17 . . 1.729(2) ?
Mo1 O21 . . 1.943(3) ?
Mo2 O2 . . 1.898(2) ?
Mo2 O9 . . 1.722(2) ?
Mo2 O14 . . 1.722(2) ?
Mo2 O21 . . 1.930(2) ?
Mo3 O13 . . 1.949(2) ?
Mo3 O18 . . 1.708(2) ?
Mo3 O20 . . 1.722(2) ?
Mo3 O22 . . 1.886(3) ?
Mo4 O2 . . 1.977(2) ?
Mo4 O16 . . 1.895(2) ?
Mo4 O23 . . 1.717(3) ?
Mo4 O24 . . 1.714(2) ?
Mo5 O5 . . 1.713(2) ?
Mo5 O15 . . 1.710(2) ?
Mo5 O16 . . 1.948(3) ?
Mo5 O22 . . 1.913(3) ?
P1 O3 . . 1.5495(19) ?
P1 O4 . . 1.549(2) ?
P1 O6 . . 1.553(3) ?
P1 O10 . . 1.518(2) ?
P2 O1 . . 1.538(2) ?
P2 O7 . . 1.549(3) ?
P2 O8 . . 1.553(2) ?
P2 O11 . . 1.522(3) ?
O1 H1o1 . . 0.82(7) ?
O3 H1o3 . . 0.82(6) ?
O19 H1o19 . . 0.82(2) ?
O19 H2o19 . . 0.82(3) ?
N1 C7 . . 1.492(6) ?
N1 C9 . . 1.475(6) ?
N1 H1n1 . . 0.87 ?
N1 H2n1 . . 0.87 ?
N2 C2 . . 1.474(5) ?
N2 C3 . . 1.488(6) ?
N2 H1n2 . . 0.87 ?
N2 H2n2 . . 0.87 ?
N3 C1 . . 1.477(5) ?
N3 C10 . . 1.475(4) ?
N3 H1n3 . . 0.87 ?
N3 H2n3 . . 0.87 ?
N4 C4 . . 1.485(6) ?
N4 C6 . . 1.489(4) ?
N4 H1n4 . . 0.87 ?
N4 H2n4 . . 0.87 ?
N5 C5 . . 1.475(6) ?
N5 C8 . . 1.480(7) ?
N5 H1n5 . . 0.87 ?
N5 H2n5 . . 0.87 ?
C1 H1c1 . . 0.96 ?
C1 H2c1 . . 0.96 ?
C1 H3c1 . . 0.96 ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C2 H3c2 . . 0.96 ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C3 H3c3 . . 0.96 ?
O1d O1w . . 0.783(11) ?
O1d C1d . . 1.208(10) ?
O1w C1d . . 1.457(10) ?
C4 H1c4 . . 0.96 ?
C4 H2c4 . . 0.96 ?
C4 H3c4 . . 0.96 ?
C5 H1c5 . . 0.96 ?
C5 H2c5 . . 0.96 ?
C5 H3c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C6 H3c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C9 H3c9 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C2d C3d . 3_575 0.745(12) ?
C2d N1d . . 1.455(10) ?
C2d H1c2d . . 0.96 ?
C2d H2c2d . . 0.96 ?
C2d H3c2d . . 0.96 ?
C2d H1c3d . 3_575 0.9419 ?
C2d H3c3d . 3_575 0.6951 ?
C3d N1d . . 1.455(11) ?
C3d H1c2d . 3_575 0.6518 ?
C3d H3c2d . 3_575 0.9656 ?
C3d H1c3d . . 0.96 ?
C3d H2c3d . . 0.96 ?
C3d H3c3d . . 0.96 ?
N1d C1d . . 1.338(9) ?
C1d H1c1d . . 0.96 ?
H1c2d H1c3d . 3_575 0.5773 ?
H3c2d H3c3d . 3_575 0.3481 ?
H1o1 H1o1 . 3_565 0.87(10) ?
H1o3 H1o3 . 3_666 0.84(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12 Mo1 O13 . . . 101.44(11) ?
O12 Mo1 O17 . . . 104.31(11) ?
O12 Mo1 O21 . . . 95.07(10) ?
O13 Mo1 O17 . . . 95.11(10) ?
O13 Mo1 O21 . . . 153.98(11) ?
O17 Mo1 O21 . . . 100.16(11) ?
O2 Mo2 O9 . . . 99.18(10) ?
O2 Mo2 O14 . . . 102.12(11) ?
O2 Mo2 O21 . . . 146.87(9) ?
O9 Mo2 O14 . . . 103.43(11) ?
O9 Mo2 O21 . . . 101.79(11) ?
O14 Mo2 O21 . . . 97.61(10) ?
O13 Mo3 O18 . . . 99.50(11) ?
O13 Mo3 O20 . . . 99.33(10) ?
O13 Mo3 O22 . . . 145.66(11) ?
O18 Mo3 O20 . . . 101.91(12) ?
O18 Mo3 O22 . . . 103.69(11) ?
O20 Mo3 O22 . . . 100.24(11) ?
O2 Mo4 O16 . . . 153.23(12) ?
O2 Mo4 O23 . . . 99.51(10) ?
O2 Mo4 O24 . . . 93.49(10) ?
O16 Mo4 O23 . . . 98.50(10) ?
O16 Mo4 O24 . . . 100.88(10) ?
O23 Mo4 O24 . . . 104.77(12) ?
O5 Mo5 O15 . . . 102.35(11) ?
O5 Mo5 O16 . . . 100.35(11) ?
O5 Mo5 O22 . . . 100.11(12) ?
O15 Mo5 O16 . . . 100.25(12) ?
O15 Mo5 O22 . . . 102.59(12) ?
O16 Mo5 O22 . . . 145.10(10) ?
O3 P1 O4 . . . 107.38(12) ?
O3 P1 O6 . . . 109.73(13) ?
O3 P1 O10 . . . 110.61(11) ?
O4 P1 O6 . . . 110.03(12) ?
O4 P1 O10 . . . 111.45(13) ?
O6 P1 O10 . . . 107.64(13) ?
O1 P2 O7 . . . 110.88(14) ?
O1 P2 O8 . . . 105.32(11) ?
O1 P2 O11 . . . 112.08(12) ?
O7 P2 O8 . . . 110.86(12) ?
O7 P2 O11 . . . 108.45(13) ?
O8 P2 O11 . . . 109.23(14) ?
P2 O1 H1o1 . . . 116(4) ?
Mo2 O2 Mo4 . . . 121.73(10) ?
P1 O3 H1o3 . . . 120(5) ?
Mo1 O13 Mo3 . . . 121.63(13) ?
Mo4 O16 Mo5 . . . 121.28(13) ?
H1o19 O19 H2o19 . . . 104(4) ?
Mo1 O21 Mo2 . . . 122.05(10) ?
Mo3 O22 Mo5 . . . 149.78(13) ?
C7 N1 C9 . . . 113.4(4) ?
C7 N1 H1n1 . . . 109.47 ?
C7 N1 H2n1 . . . 109.47 ?
C9 N1 H1n1 . . . 109.47 ?
C9 N1 H2n1 . . . 109.47 ?
H1n1 N1 H2n1 . . . 105.2 ?
C2 N2 C3 . . . 112.8(3) ?
C2 N2 H1n2 . . . 109.47 ?
C2 N2 H2n2 . . . 109.47 ?
C3 N2 H1n2 . . . 109.47 ?
C3 N2 H2n2 . . . 109.47 ?
H1n2 N2 H2n2 . . . 105.91 ?
C1 N3 C10 . . . 114.1(2) ?
C1 N3 H1n3 . . . 109.47 ?
C1 N3 H2n3 . . . 109.47 ?
C10 N3 H1n3 . . . 109.47 ?
C10 N3 H2n3 . . . 109.47 ?
H1n3 N3 H2n3 . . . 104.41 ?
C4 N4 C6 . . . 113.2(3) ?
C4 N4 H1n4 . . . 109.47 ?
C4 N4 H2n4 . . . 109.47 ?
C6 N4 H1n4 . . . 109.47 ?
C6 N4 H2n4 . . . 109.47 ?
H1n4 N4 H2n4 . . . 105.48 ?
C5 N5 C8 . . . 113.8(3) ?
C5 N5 H1n5 . . . 109.47 ?
C5 N5 H2n5 . . . 109.47 ?
C8 N5 H1n5 . . . 109.47 ?
C8 N5 H2n5 . . . 109.47 ?
H1n5 N5 H2n5 . . . 104.71 ?
N3 C1 H1c1 . . . 109.47 ?
N3 C1 H2c1 . . . 109.47 ?
N3 C1 H3c1 . . . 109.47 ?
H1c1 C1 H2c1 . . . 109.47 ?
H1c1 C1 H3c1 . . . 109.47 ?
H2c1 C1 H3c1 . . . 109.47 ?
N2 C2 H1c2 . . . 109.47 ?
N2 C2 H2c2 . . . 109.47 ?
N2 C2 H3c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 109.47 ?
H1c2 C2 H3c2 . . . 109.47 ?
H2c2 C2 H3c2 . . . 109.47 ?
N2 C3 H1c3 . . . 109.47 ?
N2 C3 H2c3 . . . 109.47 ?
N2 C3 H3c3 . . . 109.47 ?
H1c3 C3 H2c3 . . . 109.47 ?
H1c3 C3 H3c3 . . . 109.47 ?
H2c3 C3 H3c3 . . . 109.47 ?
O1w O1d C1d . . . 91.6(9) ?
O1d O1w C1d . . . 55.9(7) ?
N4 C4 H1c4 . . . 109.47 ?
N4 C4 H2c4 . . . 109.47 ?
N4 C4 H3c4 . . . 109.47 ?
H1c4 C4 H2c4 . . . 109.47 ?
H1c4 C4 H3c4 . . . 109.47 ?
H2c4 C4 H3c4 . . . 109.47 ?
N5 C5 H1c5 . . . 109.47 ?
N5 C5 H2c5 . . . 109.47 ?
N5 C5 H3c5 . . . 109.47 ?
H1c5 C5 H2c5 . . . 109.47 ?
H1c5 C5 H3c5 . . . 109.47 ?
H2c5 C5 H3c5 . . . 109.47 ?
N4 C6 H1c6 . . . 109.47 ?
N4 C6 H2c6 . . . 109.47 ?
N4 C6 H3c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 109.47 ?
H1c6 C6 H3c6 . . . 109.47 ?
H2c6 C6 H3c6 . . . 109.47 ?
N1 C7 H1c7 . . . 109.47 ?
N1 C7 H2c7 . . . 109.47 ?
N1 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
N5 C8 H1c8 . . . 109.47 ?
N5 C8 H2c8 . . . 109.47 ?
N5 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
N1 C9 H1c9 . . . 109.47 ?
N1 C9 H2c9 . . . 109.47 ?
N1 C9 H3c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 109.47 ?
H1c9 C9 H3c9 . . . 109.47 ?
H2c9 C9 H3c9 . . . 109.47 ?
N3 C10 H1c10 . . . 109.47 ?
N3 C10 H2c10 . . . 109.47 ?
N3 C10 H3c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.47 ?
H2c10 C10 H3c10 . . . 109.47 ?
C3d C2d N1d 3_575 . . 132.1(12) ?
C3d C2d H1c2d 3_575 . . 42.67 ?
C3d C2d H2c2d 3_575 . . 116.47 ?
C3d C2d H3c2d 3_575 . . 67.63 ?
C3d C2d H1c3d 3_575 . 3_575 68.22 ?
C3d C2d H3c3d 3_575 . 3_575 83.51 ?
N1d C2d H1c2d . . . 109.47 ?
N1d C2d H2c2d . . . 109.47 ?
N1d C2d H3c2d . . . 109.47 ?
N1d C2d H1c3d . . 3_575 112.99 ?
N1d C2d H3c3d . . 3_575 99.64 ?
H1c2d C2d H2c2d . . . 109.47 ?
H1c2d C2d H3c2d . . . 109.47 ?
H1c2d C2d H1c3d . . 3_575 35.32 ?
H1c2d C2d H3c3d . . 3_575 125.25 ?
H2c2d C2d H3c2d . . . 109.47 ?
H2c2d C2d H1c3d . . 3_575 75.63 ?
H2c2d C2d H3c3d . . 3_575 102.55 ?
H3c2d C2d H1c3d . . 3_575 132.33 ?
H3c2d C2d H3c3d . . 3_575 15.89 ?
H1c3d C2d H3c3d 3_575 . 3_575 146.13 ?
C2d C3d N1d 3_575 . . 111.6(11) ?
C2d C3d H1c2d 3_575 . 3_575 86.53 ?
C2d C3d H3c2d 3_575 . 3_575 66.83 ?
C2d C3d H1c3d 3_575 . . 65.65 ?
C2d C3d H2c3d 3_575 . . 137.6 ?
C2d C3d H3c3d 3_575 . . 46.01 ?
N1d C3d H1c2d . . 3_575 74.67 ?
N1d C3d H3c2d . . 3_575 103.6 ?
N1d C3d H1c3d . . . 109.47 ?
N1d C3d H2c3d . . . 109.47 ?
N1d C3d H3c3d . . . 109.47 ?
H1c2d C3d H3c2d 3_575 . 3_575 150.93 ?
H1c2d C3d H1c3d 3_575 . . 35.94 ?
H1c2d C3d H2c3d 3_575 . . 114.32 ?
H1c2d C3d H3c3d 3_575 . . 131.46 ?
H3c2d C3d H1c3d 3_575 . . 129.23 ?
H3c2d C3d H2c3d 3_575 . . 93.85 ?
H3c2d C3d H3c3d 3_575 . . 20.83 ?
H1c3d C3d H2c3d . . . 109.47 ?
H1c3d C3d H3c3d . . . 109.47 ?
H2c3d C3d H3c3d . . . 109.47 ?
C2d N1d C3d . . . 116.3(6) ?
C2d N1d C1d . . . 121.4(7) ?
C3d N1d C1d . . . 122.3(7) ?
O1d C1d O1w . . . 32.5(5) ?
O1d C1d N1d . . . 124.1(9) ?
O1d C1d H1c1d . . . 117.97 ?
O1w C1d N1d . . . 118.3(8) ?
O1w C1d H1c1d . . . 113.2 ?
N1d C1d H1c1d . . . 117.97 ?
C2d H1c2d C3d . . 3_575 50.8 ?
C2d H1c2d H1c3d . . 3_575 70.63 ?
C3d H1c2d H1c3d 3_575 . 3_575 102.55 ?
C2d H3c2d C3d . . 3_575 45.54 ?
C2d H3c2d H3c3d . . 3_575 33.15 ?
C3d H3c2d H3c3d 3_575 . 3_575 78.67 ?
C2d H1c3d C3d 3_575 . . 46.13 ?
C2d H1c3d H1c2d 3_575 . 3_575 74.05 ?
C3d H1c3d H1c2d . . 3_575 41.51 ?
C2d H3c3d C3d 3_575 . . 50.48 ?
C2d H3c3d H3c2d 3_575 . 3_575 130.96 ?
C3d H3c3d H3c2d . . 3_575 80.5 ?
O1 H1o1 H1o1 . . 3_565 149(15) ?
O3 H1o3 H1o3 . . 3_666 165(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H1c3 O18 . . . 0.96 2.44 3.388(5) 167.94 ?
C4 H3c4 O17 . . . 0.96 2.49 3.130(4) 123.87 ?
C6 H1c6 O19 . . 3_665 0.96 2.49 3.220(5) 133.03 ?
C6 H2c6 O12 . . . 0.96 2.40 3.346(4) 166.91 ?
C7 H2c7 O12 . . . 0.96 2.50 3.090(6) 120.09 ?
C8 H1c8 O1w . . 2_645 0.96 2.29 3.206(8) 158.96 ?
C8 H2c8 O15 . . 2_645 0.96 2.43 3.234(6) 141.72 ?
C10 H3c10 O5 . . 1_655 0.96 2.38 3.282(4) 155.52 ?
O19 H1o19 O21 . . 2_655 0.82(2) 1.90(3) 2.695(3) 163(4) ?
O19 H2o19 O20 . . . 0.82(3) 2.12(4) 2.931(4) 169(5) ?
C2d H1c2d N1d . . 3_575 0.96 1.43 1.863(11) 100.70 ?
C2d H1c2d C1d . . 3_575 0.96 2.44 3.050(12) 121.27 ?
C3d H1c2d C2d 3_575 . 3_575 0.65 2.35 2.472(13) 93.26 ?
C3d H2c3d O1d . . . 0.96 2.42 2.802(11) 103.32 ?
C3d H2c3d O1w . . . 0.96 2.50 2.919(11) 106.36 ?
C3d H3c3d N1d . . 3_575 0.96 1.71 2.031(11) 94.63 ?
N1 H1n1 O1d . . 2_645 0.87 1.95 2.710(6) 145.41 ?
N1 H1n1 O1w . . 2_645 0.87 1.89 2.743(5) 168.03 ?
N1 H2n1 O13 . . 3_665 0.87 1.87 2.726(4) 168.18 ?
N2 H1n2 O19 . . . 0.87 2.12 2.857(4) 141.96 ?
N2 H2n2 O10 . . 4_564 0.87 2.05 2.855(4) 153.10 ?
N2 H2n2 O15 . . 4_564 0.87 2.49 3.120(4) 130.19 ?
N3 H1n3 O17 . . 3_665 0.87 2.06 2.876(3) 155.65 ?
N3 H2n3 O1 . . 3_665 0.87 2.47 3.197(4) 141.52 ?
N3 H2n3 O8 . . 3_665 0.87 2.26 2.932(4) 134.03 ?
N4 H1n4 O14 . . 4_554 0.87 2.17 2.899(3) 141.44 ?
N4 H2n4 O3 . . 4_554 0.87 2.02 2.874(4) 169.03 ?
N5 H1n5 O11 . . 3_665 0.87 1.96 2.803(3) 161.67 ?
N5 H2n5 O2 . . 1_655 0.87 2.20 2.962(3) 146.68 ?
N5 H2n5 O24 . . 1_655 0.87 2.48 3.058(4) 124.18 ?
O1 H1o1 O1 . . 3_565 0.82(7) 1.63(6) 2.430(3) 164(11) ?
O3 H1o3 O3 . . 3_666 0.82(6) 1.64(7) 2.458(3) 172(8) ?


