#------------------------------------------------------------------------------
#$Date: 2020-12-19 04:26:45 +0100 (Sat 19 de Dec de 2020) $
#$Revision: 259995 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/61/7706125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706125
loop_
_publ_author_name
'Zhang, Shan'
'Lu, Ying'
'Sun, Xiuwei'
'Li, Zhuo'
'Dang, Tianyi'
'Liu, Shuxia'
_publ_section_title
;
 Proton transfer in polyamine-P₂Mo₅ model adducts:
 exploring the effect of polyamine cations on their proton conductivity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17301
_journal_page_last               17309
_journal_paper_doi               10.1039/d0dt03446k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Mo5 O23 P2, 4(H2 O), 2(C4 H16 N3)'
_chemical_formula_sum            'C8 H40 Mo5 N6 O27 P2'
_chemical_formula_weight         1194.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-09-13 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                95.654(6)
_cell_angle_beta                 95.813(5)
_cell_angle_gamma                111.470(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3242(14)
_cell_length_b                   10.9734(15)
_cell_length_c                   15.718(2)
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    113.09
_cell_measurement_theta_max      26.076
_cell_measurement_theta_min      2.319
_cell_volume                     1630.9(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.09
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41816
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         2.678
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+3.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5779
_reflns_number_total             6453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03446k2.cif
_cod_data_source_block           DETA
_cod_database_code               7706125
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4W-H4WB
 0.871 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C1(H1D,H1E),
 C2(H2C,H2D), C3(H3D,H3E), C4(H4D,H4E)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N6(H6C,H6D,H6E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.66344(3) 0.48621(3) 0.32649(2) 0.01367(7) Uani 1 1 d . . . . .
Mo2 Mo 0.89091(3) 0.60422(3) 0.18766(2) 0.01424(7) Uani 1 1 d . . . . .
Mo3 Mo 0.47052(3) 0.67470(3) 0.34628(2) 0.01545(7) Uani 1 1 d . . . . .
Mo4 Mo 0.89641(3) 0.93895(3) 0.17095(2) 0.01514(7) Uani 1 1 d . . . . .
Mo5 Mo 0.58737(3) 0.92680(3) 0.23337(2) 0.01823(7) Uani 1 1 d . . . . .
P1 P 0.58054(8) 0.62912(7) 0.14858(5) 0.01028(15) Uani 1 1 d . . . . .
P2 P 0.82799(8) 0.81961(8) 0.35324(5) 0.01137(16) Uani 1 1 d . . . . .
O1 O 0.6857(2) 0.5767(2) 0.11429(14) 0.0146(5) Uani 1 1 d . . . . .
O2 O 0.8110(2) 0.6814(2) 0.30667(14) 0.0134(4) Uani 1 1 d . . . . .
O3 O 0.6558(2) 0.7819(2) 0.16633(15) 0.0158(5) Uani 1 1 d . . . . .
O4 O 0.5399(2) 0.5718(2) 0.23307(14) 0.0136(4) Uani 1 1 d . . . . .
O5 O 0.6844(2) 0.8353(2) 0.34022(15) 0.0157(5) Uani 1 1 d . . . . .
O6 O 0.9332(2) 0.9230(2) 0.30981(14) 0.0162(5) Uani 1 1 d . . . . .
O7 O 0.5775(3) 1.0415(3) 0.3121(2) 0.0349(7) Uani 1 1 d . . . . .
O8 O 0.7809(3) 1.0253(2) 0.21709(16) 0.0199(5) Uani 1 1 d . . . . .
O9 O 1.0580(3) 1.0632(3) 0.18801(17) 0.0286(6) Uani 1 1 d . . . . .
O10 O 0.8422(3) 0.9342(2) 0.06296(16) 0.0255(6) Uani 1 1 d . . . . .
O11 O 0.9366(2) 0.7808(2) 0.16143(15) 0.0175(5) Uani 1 1 d . . . . .
O12 O 0.9160(3) 0.5261(2) 0.09467(16) 0.0232(5) Uani 1 1 d . . . . .
O13 O 1.0435(3) 0.6298(3) 0.25518(17) 0.0263(6) Uani 1 1 d . . . . .
O14 O 0.7709(3) 0.4686(3) 0.41073(17) 0.0257(6) Uani 1 1 d . . . . .
O15 O 0.5246(3) 0.3380(2) 0.30407(17) 0.0264(6) Uani 1 1 d . . . . .
O16 O 0.5857(2) 0.5902(2) 0.39690(15) 0.0171(5) Uani 1 1 d . . . . .
O17 O 0.4612(3) 0.7678(3) 0.43794(17) 0.0280(6) Uani 1 1 d . . . . .
O18 O 0.3099(3) 0.5466(3) 0.32617(18) 0.0267(6) Uani 1 1 d . . . . .
O19 O 0.4389(2) 0.7710(2) 0.25726(16) 0.0194(5) Uani 1 1 d . . . . .
O20 O 0.4995(3) 0.9466(3) 0.1414(2) 0.0348(7) Uani 1 1 d . . . . .
O21 O 0.7621(2) 0.4556(2) 0.23247(15) 0.0177(5) Uani 1 1 d . . . . .
O22 O 0.4489(2) 0.5879(2) 0.08212(15) 0.0174(5) Uani 1 1 d . . . . .
O23 O 0.8819(2) 0.8348(2) 0.44826(15) 0.0191(5) Uani 1 1 d . . . . .
O1W O 1.0746(3) 0.5443(3) 0.42063(18) 0.0385(7) Uani 1 1 d . . . . .
H1WA H 1.092055 0.564501 0.369708 0.058 Uiso 1 1 d R U . . .
H1WB H 0.987735 0.536191 0.421198 0.058 Uiso 1 1 d R U . . .
O2W O 0.7858(4) 0.1895(4) 0.0691(4) 0.0866(17) Uani 1 1 d . . . . .
H2WA H 0.770447 0.171385 0.012994 0.130 Uiso 1 1 d R U . . .
H2WB H 0.766597 0.112855 0.086624 0.130 Uiso 1 1 d R U . . .
O3W O 0.8014(5) 0.1875(6) -0.0998(4) 0.110(2) Uani 1 1 d . . . . .
H3WA H 0.888512 0.194282 -0.091846 0.165 Uiso 1 1 d R U . . .
H3WB H 0.756882 0.131892 -0.146456 0.165 Uiso 1 1 d R U . . .
O4W O 0.8957(4) 1.2764(3) 0.3115(2) 0.0475(8) Uani 1 1 d D . . . .
H4WA H 0.862471 1.203715 0.279813 0.071 Uiso 1 1 d R U . . .
H4WB H 0.860931 1.333315 0.290123 0.071 Uiso 1 1 d DR U . . .
N1 N 0.5841(4) 0.2966(3) 0.0660(2) 0.0262(7) Uani 1 1 d . . . . .
H1A H 0.572(5) 0.341(4) 0.020(3) 0.031 Uiso 1 1 d . U . . .
H1B H 0.620(5) 0.365(5) 0.119(3) 0.031 Uiso 1 1 d . U . . .
H1C H 0.635(6) 0.267(6) 0.064(4) 0.054(19) Uiso 1 1 d . . . . .
N2 N 0.2828(3) 0.3067(3) 0.04574(19) 0.0195(6) Uani 1 1 d . . . . .
H2A H 0.274482 0.259149 -0.006757 0.023 Uiso 1 1 calc R U . . .
H2B H 0.340911 0.391735 0.044397 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1946(3) 0.5317(3) 0.1349(2) 0.0324(8) Uani 1 1 d . . . . .
H3A H 0.139797 0.546463 0.091193 0.039 Uiso 1 1 calc R U . . .
H3B H 0.284774 0.558289 0.123719 0.039 Uiso 1 1 calc R U . . .
H3C H 0.192051 0.578355 0.185497 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1411(4) 0.3893(4) 0.1420(3) 0.0299(9) Uani 1 1 d . . . . .
H5A H 0.044155 0.361899 0.156081 0.036 Uiso 1 1 calc R U . . .
H5B H 0.200415 0.374327 0.190186 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1402(4) 0.3040(4) 0.0606(2) 0.0237(8) Uani 1 1 d . . . . .
H6A H 0.077784 0.211548 0.062929 0.028 Uiso 1 1 calc R U . . .
H6B H 0.099651 0.333572 0.010627 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3483(4) 0.2517(4) 0.1135(3) 0.0302(9) Uani 1 1 d . . . . .
H7A H 0.273131 0.180718 0.134638 0.036 Uiso 1 1 calc R U . . .
H7B H 0.397898 0.322536 0.162997 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4511(4) 0.1964(4) 0.0809(4) 0.0399(11) Uani 1 1 d . . . . .
H8A H 0.472653 0.142972 0.123310 0.048 Uiso 1 1 calc R U . . .
H8B H 0.405376 0.136209 0.026007 0.048 Uiso 1 1 calc R U . . .
N4 N 0.7870(4) 0.6598(3) 0.5608(2) 0.0318(8) Uani 1 1 d . . . . .
H4A H 0.832349 0.708426 0.521442 0.038 Uiso 1 1 calc R U . . .
H4B H 0.696852 0.608888 0.536681 0.038 Uiso 1 1 calc R U . . .
H4C H 0.832241 0.606777 0.577331 0.038 Uiso 1 1 calc R U . . .
N5 N 0.8092(3) 0.9590(3) 0.5792(2) 0.0202(6) Uani 1 1 d . . . . .
H5C H 0.836(4) 0.933(4) 0.536(3) 0.024 Uiso 1 1 d . U . . .
H5D H 0.887(6) 0.997(5) 0.615(3) 0.045(15) Uiso 1 1 d . . . . .
N6 N 0.7425(4) 1.2194(3) 0.4621(2) 0.0309(8) Uani 1 1 d . . . . .
H6C H 0.700317 1.188807 0.406386 0.037 Uiso 1 1 calc R U . . .
H6D H 0.810209 1.301604 0.465216 0.037 Uiso 1 1 calc R U . . .
H6E H 0.677083 1.223468 0.495826 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7862(4) 0.7504(4) 0.6379(2) 0.0272(8) Uani 1 1 d . . . . .
H1D H 0.884502 0.802269 0.665329 0.033 Uiso 1 1 calc R U . . .
H1E H 0.736838 0.696644 0.680369 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7160(4) 0.8447(4) 0.6166(3) 0.0269(8) Uani 1 1 d . . . . .
H2C H 0.629161 0.796287 0.574854 0.032 Uiso 1 1 calc R U . . .
H2D H 0.688574 0.878209 0.669876 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7390(6) 1.0498(5) 0.5540(4) 0.0543(15) Uani 1 1 d . . . . .
H3D H 0.639762 0.996733 0.529011 0.065 Uiso 1 1 calc R U . . .
H3E H 0.739219 1.108032 0.606348 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8064(6) 1.1299(6) 0.4927(4) 0.0509(14) Uani 1 1 d . . . . .
H4D H 0.809338 1.070555 0.441843 0.061 Uiso 1 1 calc R U . . .
H4E H 0.904958 1.183545 0.518877 0.061 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O4 72.70(8) . . ?
O14 Mo1 O2 95.36(11) . . ?
O14 Mo1 O4 163.50(10) . . ?
O14 Mo1 O16 95.36(11) . . ?
O14 Mo1 O21 98.78(11) . . ?
O15 Mo1 O2 158.69(11) . . ?
O15 Mo1 O4 88.69(11) . . ?
O15 Mo1 O14 104.83(13) . . ?
O15 Mo1 O16 100.90(12) . . ?
O15 Mo1 O21 96.74(11) . . ?
O16 Mo1 O2 83.63(9) . . ?
O16 Mo1 O4 72.44(9) . . ?
O16 Mo1 O21 153.72(9) . . ?
O21 Mo1 O2 73.12(9) . . ?
O21 Mo1 O4 88.77(9) . . ?
O1 Mo2 O2 86.02(8) . . ?
O11 Mo2 O1 81.59(9) . . ?
O11 Mo2 O2 83.91(9) . . ?
O11 Mo2 O21 147.81(9) . . ?
O12 Mo2 O1 84.92(10) . . ?
O12 Mo2 O2 168.71(10) . . ?
O12 Mo2 O11 101.37(11) . . ?
O12 Mo2 O13 101.36(12) . . ?
O12 Mo2 O21 100.95(11) . . ?
O13 Mo2 O1 173.52(10) . . ?
O13 Mo2 O2 87.55(10) . . ?
O13 Mo2 O11 98.56(12) . . ?
O13 Mo2 O21 99.45(12) . . ?
O21 Mo2 O1 77.60(9) . . ?
O21 Mo2 O2 70.47(8) . . ?
O5 Mo3 O4 80.09(8) . . ?
O16 Mo3 O4 73.04(9) . . ?
O16 Mo3 O5 82.31(9) . . ?
O17 Mo3 O4 166.48(11) . . ?
O17 Mo3 O5 88.19(11) . . ?
O17 Mo3 O16 98.88(11) . . ?
O17 Mo3 O19 102.74(12) . . ?
O18 Mo3 O4 88.73(11) . . ?
O18 Mo3 O5 166.99(11) . . ?
O18 Mo3 O16 100.88(11) . . ?
O18 Mo3 O17 103.64(13) . . ?
O18 Mo3 O19 97.65(11) . . ?
O19 Mo3 O4 80.62(9) . . ?
O19 Mo3 O5 74.10(9) . . ?
O19 Mo3 O16 147.21(10) . . ?
O6 Mo4 O3 87.87(8) . . ?
O8 Mo4 O3 68.91(9) . . ?
O8 Mo4 O6 79.19(9) . . ?
O9 Mo4 O3 170.39(11) . . ?
O9 Mo4 O6 86.49(11) . . ?
O9 Mo4 O8 102.35(12) . . ?
O9 Mo4 O10 102.17(13) . . ?
O9 Mo4 O11 103.83(12) . . ?
O10 Mo4 O3 83.41(10) . . ?
O10 Mo4 O6 171.27(11) . . ?
O10 Mo4 O8 97.67(12) . . ?
O10 Mo4 O11 98.06(11) . . ?
O11 Mo4 O3 82.89(9) . . ?
O11 Mo4 O6 80.69(9) . . ?
O11 Mo4 O8 145.70(10) . . ?
O3 Mo5 O5 72.82(8) . . ?
O7 Mo5 O3 160.66(12) . . ?
O7 Mo5 O5 89.70(12) . . ?
O7 Mo5 O8 96.75(12) . . ?
O7 Mo5 O19 99.20(13) . . ?
O8 Mo5 O3 74.36(9) . . ?
O8 Mo5 O5 86.17(9) . . ?
O19 Mo5 O3 83.47(9) . . ?
O19 Mo5 O5 71.89(9) . . ?
O19 Mo5 O8 152.65(10) . . ?
O20 Mo5 O3 93.76(12) . . ?
O20 Mo5 O5 163.28(11) . . ?
O20 Mo5 O7 104.81(15) . . ?
O20 Mo5 O8 100.04(13) . . ?
O20 Mo5 O19 97.17(12) . . ?
O1 P1 O3 106.21(13) . . ?
O1 P1 O4 109.12(12) . . ?
O3 P1 O4 111.12(13) . . ?
O22 P1 O1 110.25(13) . . ?
O22 P1 O3 110.80(13) . . ?
O22 P1 O4 109.30(13) . . ?
O5 P2 O2 109.24(12) . . ?
O6 P2 O2 106.76(13) . . ?
O6 P2 O5 109.09(13) . . ?
O23 P2 O2 110.40(13) . . ?
O23 P2 O5 110.83(14) . . ?
O23 P2 O6 110.42(13) . . ?
P1 O1 Mo2 124.45(13) . . ?
Mo1 O2 Mo2 96.00(8) . . ?
P2 O2 Mo1 127.51(12) . . ?
P2 O2 Mo2 135.87(12) . . ?
Mo5 O3 Mo4 94.19(8) . . ?
P1 O3 Mo4 135.31(13) . . ?
P1 O3 Mo5 128.56(13) . . ?
Mo3 O4 Mo1 92.71(8) . . ?
P1 O4 Mo1 128.53(12) . . ?
P1 O4 Mo3 125.41(12) . . ?
Mo3 O5 Mo5 92.32(8) . . ?
P2 O5 Mo3 125.69(13) . . ?
P2 O5 Mo5 130.76(13) . . ?
P2 O6 Mo4 122.85(13) . . ?
Mo4 O8 Mo5 122.10(12) . . ?
Mo2 O11 Mo4 147.77(13) . . ?
Mo3 O16 Mo1 121.76(12) . . ?
Mo3 O19 Mo5 121.44(12) . . ?
Mo2 O21 Mo1 120.07(11) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.4 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 110.3 . . ?
H1A N1 H1B 107(4) . . ?
H1A N1 H1C 116(5) . . ?
H1B N1 H1C 106(5) . . ?
C8 N1 H1A 113(3) . . ?
C8 N1 H1B 107(3) . . ?
C8 N1 H1C 109(5) . . ?
H2A N2 H2B 107.7 . . ?
C6 N2 H2A 108.9 . . ?
C6 N2 H2B 108.9 . . ?
C7 N2 H2A 108.9 . . ?
C7 N2 H2B 108.9 . . ?
C7 N2 C6 113.2(3) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C5 N3 H3A 109.5 . . ?
C5 N3 H3B 109.5 . . ?
C5 N3 H3C 109.5 . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
N3 C5 C6 113.2(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N2 C6 C5 114.4(3) . . ?
N2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.8(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 114.7(3) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C1 N4 H4A 109.5 . . ?
C1 N4 H4B 109.5 . . ?
C1 N4 H4C 109.5 . . ?
H5C N5 H5D 102(4) . . ?
C2 N5 H5C 111(3) . . ?
C2 N5 H5D 108(3) . . ?
C2 N5 C3 113.0(3) . . ?
C3 N5 H5C 108(3) . . ?
C3 N5 H5D 115(3) . . ?
H6C N6 H6D 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C4 N6 H6C 109.5 . . ?
C4 N6 H6D 109.5 . . ?
C4 N6 H6E 109.5 . . ?
N4 C1 H1D 108.9 . . ?
N4 C1 H1E 108.9 . . ?
N4 C1 C2 113.4(3) . . ?
H1D C1 H1E 107.7 . . ?
C2 C1 H1D 108.9 . . ?
C2 C1 H1E 108.9 . . ?
N5 C2 C1 112.4(3) . . ?
N5 C2 H2C 109.1 . . ?
N5 C2 H2D 109.1 . . ?
C1 C2 H2C 109.1 . . ?
C1 C2 H2D 109.1 . . ?
H2C C2 H2D 107.9 . . ?
N5 C3 H3D 109.1 . . ?
N5 C3 H3E 109.1 . . ?
H3D C3 H3E 107.8 . . ?
C4 C3 N5 112.6(4) . . ?
C4 C3 H3D 109.1 . . ?
C4 C3 H3E 109.1 . . ?
N6 C4 H4D 108.2 . . ?
N6 C4 H4E 108.2 . . ?
C3 C4 N6 116.5(4) . . ?
C3 C4 H4D 108.2 . . ?
C3 C4 H4E 108.2 . . ?
H4D C4 H4E 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 2.201(2) . ?
Mo1 O4 2.331(2) . ?
Mo1 O14 1.712(2) . ?
Mo1 O15 1.703(3) . ?
Mo1 O16 1.943(2) . ?
Mo1 O21 1.947(2) . ?
Mo2 O1 2.209(2) . ?
Mo2 O2 2.325(2) . ?
Mo2 O11 1.917(2) . ?
Mo2 O12 1.712(2) . ?
Mo2 O13 1.722(2) . ?
Mo2 O21 1.937(2) . ?
Mo3 O4 2.326(2) . ?
Mo3 O5 2.285(2) . ?
Mo3 O16 1.915(2) . ?
Mo3 O17 1.714(3) . ?
Mo3 O18 1.710(3) . ?
Mo3 O19 1.906(2) . ?
Mo4 O3 2.440(2) . ?
Mo4 O6 2.213(2) . ?
Mo4 O8 1.927(2) . ?
Mo4 O9 1.699(3) . ?
Mo4 O10 1.722(2) . ?
Mo4 O11 1.922(2) . ?
Mo5 O3 2.186(2) . ?
Mo5 O5 2.358(2) . ?
Mo5 O7 1.714(3) . ?
Mo5 O8 1.950(2) . ?
Mo5 O19 1.934(2) . ?
Mo5 O20 1.703(3) . ?
P1 O1 1.521(2) . ?
P1 O3 1.550(2) . ?
P1 O4 1.556(2) . ?
P1 O22 1.521(2) . ?
P2 O2 1.558(2) . ?
P2 O5 1.549(2) . ?
P2 O6 1.527(2) . ?
P2 O23 1.511(2) . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8692 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8698 . ?
O3W H3WA 0.8701 . ?
O3W H3WB 0.8715 . ?
O4W H4WA 0.8300 . ?
O4W H4WB 0.9019 . ?
N1 H1A 0.94(5) . ?
N1 H1B 1.01(5) . ?
N1 H1C 0.71(6) . ?
N1 C8 1.469(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C6 1.505(5) . ?
N2 C7 1.495(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C5 1.475(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C1 1.492(5) . ?
N5 H5C 0.82(5) . ?
N5 H5D 0.87(5) . ?
N5 C2 1.490(4) . ?
N5 C3 1.492(5) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C4 1.460(5) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.508(5) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 C4 1.429(6) . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?
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
O1 P1 O3 Mo4 -10.4(2) . . . . ?
O1 P1 O3 Mo5 -170.23(15) . . . . ?
O1 P1 O4 Mo1 21.41(19) . . . . ?
O1 P1 O4 Mo3 151.22(14) . . . . ?
O2 P2 O5 Mo3 41.00(19) . . . . ?
O2 P2 O5 Mo5 -92.23(17) . . . . ?
O2 P2 O6 Mo4 60.69(17) . . . . ?
O3 P1 O1 Mo2 61.86(17) . . . . ?
O3 P1 O4 Mo1 -95.38(17) . . . . ?
O3 P1 O4 Mo3 34.44(19) . . . . ?
O4 P1 O1 Mo2 -58.00(18) . . . . ?
O4 P1 O3 Mo4 108.11(18) . . . . ?
O4 P1 O3 Mo5 -51.7(2) . . . . ?
O5 P2 O2 Mo1 -56.46(19) . . . . ?
O5 P2 O2 Mo2 112.17(18) . . . . ?
O5 P2 O6 Mo4 -57.24(18) . . . . ?
O6 P2 O2 Mo1 -174.30(14) . . . . ?
O6 P2 O2 Mo2 -5.7(2) . . . . ?
O6 P2 O5 Mo3 157.36(14) . . . . ?
O6 P2 O5 Mo5 24.1(2) . . . . ?
O22 P1 O1 Mo2 -178.05(13) . . . . ?
O22 P1 O3 Mo4 -130.17(18) . . . . ?
O22 P1 O3 Mo5 70.03(19) . . . . ?
O22 P1 O4 Mo1 142.04(15) . . . . ?
O22 P1 O4 Mo3 -88.14(17) . . . . ?
O23 P2 O2 Mo1 65.65(19) . . . . ?
O23 P2 O2 Mo2 -125.72(18) . . . . ?
O23 P2 O5 Mo3 -80.85(18) . . . . ?
O23 P2 O5 Mo5 145.92(16) . . . . ?
O23 P2 O6 Mo4 -179.27(14) . . . . ?
N2 C7 C8 N1 71.9(5) . . . . ?
N3 C5 C6 N2 75.6(4) . . . . ?
C6 N2 C7 C8 153.6(3) . . . . ?
C7 N2 C6 C5 63.8(4) . . . . ?
N4 C1 C2 N5 -78.8(4) . . . . ?
N5 C3 C4 N6 178.2(5) . . . . ?
C2 N5 C3 C4 -159.5(5) . . . . ?
C3 N5 C2 C1 177.3(4) . . . . ?
