#------------------------------------------------------------------------------
#$Date: 2020-11-29 05:00:27 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241585.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_7241585
loop_
_publ_author_name
'Ji, Ning-Ning'
'Shi, Zhi-Qiang'
'Xie, Xiao-Xin'
'Li, Gang'
_publ_section_title
;
 Polyoxometalate-based hydrogen-bonded organic frameworks as a new class
 of proton conducting materials
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01578D
_journal_year                    2020
_chemical_formula_moiety         'Mo12 O40 P, 4(H2 O), C9 H8 N2, 3(C9 H9 N2)'
_chemical_formula_sum            'C36 H43 Mo12 N8 O44 P'
_chemical_formula_weight         2474.03
_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
_audit_creation_date             2020-03-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.537(3)
_cell_angle_beta                 104.715(3)
_cell_angle_gamma                109.659(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1882(4)
_cell_length_b                   14.8316(7)
_cell_length_c                   17.8325(7)
_cell_measurement_reflns_used    8003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8910
_cell_measurement_theta_min      3.6900
_cell_volume                     3159.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   41.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00  -41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -55.00   -5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00  -61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   69.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   64.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega    1.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 17 omega  -32.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 18 omega   19.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega  -18.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega   57.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  -32.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 23 omega   64.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   46.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 26 omega  101.00  173.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 72

#__ type_ start__ end____ width___ exp.time_
 27 omega   43.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 30 omega   82.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   56.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 32 omega  128.00  155.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega  145.00  171.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega  152.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   94.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 36 omega   46.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 37 omega   56.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 38 omega   57.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 39 omega   82.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   39.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 41 omega   41.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 42 omega   41.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   55.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 44 omega   44.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 45 omega   63.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0201159000
_diffrn_orient_matrix_UB_12      -0.1032217000
_diffrn_orient_matrix_UB_13      0.0228366000
_diffrn_orient_matrix_UB_21      0.0599610000
_diffrn_orient_matrix_UB_22      0.0402898000
_diffrn_orient_matrix_UB_23      0.0857935000
_diffrn_orient_matrix_UB_31      -0.1123698000
_diffrn_orient_matrix_UB_32      -0.0046028000
_diffrn_orient_matrix_UB_33      0.0135469000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.700
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.071
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11286
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8987
_reflns_number_total             11286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01578d2.cif
_cod_data_source_block           1
_cod_database_code               7241585
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C36H41O44N8Mo12P1
_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.
;
_shelx_estimated_absorpt_t_max   0.141
_shelx_estimated_absorpt_t_min   0.082
_exptl_absorpt_special_details   block
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), C1(H1), C2(H2A),
 C3(H3A), C4(H4A), C5(H5A), C8(H8A), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36)
;
_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 0.38987(6) 0.48605(4) 0.29996(4) 0.02147(15) Uani 1 1 d . . . . .
Mo2 Mo 0.41802(6) 0.33929(5) 0.43944(4) 0.02221(15) Uani 1 1 d . . . . .
Mo3 Mo 0.48279(6) 0.32616(5) 0.19224(4) 0.02462(16) Uani 1 1 d . . . . .
Mo4 Mo 0.46648(6) 0.15934(5) 0.31924(4) 0.02456(16) Uani 1 1 d . . . . .
Mo5 Mo 0.31465(6) 0.09775(5) 0.13214(4) 0.02235(15) Uani 1 1 d . . . . .
Mo6 Mo 0.22499(6) 0.08352(5) 0.40484(4) 0.02247(15) Uani 1 1 d . . . . .
Mo7 Mo 0.08051(5) -0.00945(4) 0.22100(4) 0.01990(15) Uani 1 1 d . . . . .
Mo8 Mo 0.05186(6) 0.15083(5) 0.06684(4) 0.02231(15) Uani 1 1 d . . . . .
Mo9 Mo -0.00551(6) 0.13318(5) 0.32011(4) 0.02357(15) Uani 1 1 d . . . . .
Mo10 Mo 0.00748(6) 0.31305(5) 0.17512(4) 0.02541(16) Uani 1 1 d . . . . .
Mo11 Mo 0.22617(6) 0.37911(5) 0.09853(4) 0.02432(16) Uani 1 1 d . . . . .
Mo12 Mo 0.17966(6) 0.38599(5) 0.38064(4) 0.02312(15) Uani 1 1 d . . . . .
O1 O 0.2882(4) 0.3303(3) 0.3201(3) 0.0166(11) Uani 1 1 d . . . . .
O2 O 0.3389(4) 0.2137(4) 0.2333(3) 0.0159(10) Uani 1 1 d . . . . .
O3 O 0.1620(4) 0.1443(4) 0.2882(3) 0.0173(11) Uani 1 1 d . . . . .
O4 O 0.1596(4) 0.2616(3) 0.1767(3) 0.0166(11) Uani 1 1 d . . . . .
O5 O 0.2904(5) 0.5037(4) 0.3503(3) 0.0238(12) Uani 1 1 d . . . . .
O6 O 0.2961(5) 0.4593(4) 0.2020(3) 0.0237(12) Uani 1 1 d . . . . .
O7 O 0.4738(5) 0.6017(4) 0.3007(3) 0.0318(14) Uani 1 1 d . . . . .
O8 O 0.4745(5) 0.4554(4) 0.4009(3) 0.0251(12) Uani 1 1 d . . . . .
O9 O 0.4766(5) 0.4191(4) 0.2586(3) 0.0261(13) Uani 1 1 d . . . . .
O10 O 0.3078(5) 0.2087(4) 0.4436(3) 0.0232(12) Uani 1 1 d . . . . .
O11 O 0.5022(5) 0.3561(4) 0.5309(3) 0.0310(14) Uani 1 1 d . . . . .
O12 O 0.3521(5) 0.3488(4) 0.1187(3) 0.0261(13) Uani 1 1 d . . . . .
O13 O 0.5560(5) 0.2646(4) 0.2655(3) 0.0289(13) Uani 1 1 d . . . . .
O14 O 0.5868(6) 0.3880(5) 0.1540(4) 0.0398(16) Uani 1 1 d . . . . .
O15 O 0.4270(5) 0.2046(4) 0.1187(3) 0.0282(13) Uani 1 1 d . . . . .
O16 O 0.4238(5) 0.0794(4) 0.2267(3) 0.0269(13) Uani 1 1 d . . . . .
O17 O 0.3533(5) 0.0893(4) 0.3583(3) 0.0273(13) Uani 1 1 d . . . . .
O18 O 0.5776(5) 0.1331(5) 0.3714(4) 0.0389(16) Uani 1 1 d . . . . .
O19 O 0.3166(5) 0.0127(4) 0.0696(4) 0.0324(14) Uani 1 1 d . . . . .
O20 O 0.2036(5) 0.0156(4) 0.1862(3) 0.0224(12) Uani 1 1 d . . . . .
O21 O 0.1952(4) 0.1306(4) 0.0777(3) 0.0223(12) Uani 1 1 d . . . . .
O22 O 0.2579(6) 0.0216(4) 0.4811(3) 0.0365(16) Uani 1 1 d . . . . .
O23 O 0.0885(5) 0.0860(4) 0.4090(3) 0.0249(12) Uani 1 1 d . . . . .
O24 O 0.1486(5) -0.0276(4) 0.3232(3) 0.0255(13) Uani 1 1 d . . . . .
O25 O 0.0041(5) -0.1261(4) 0.1868(3) 0.0290(13) Uani 1 1 d . . . . .
O26 O -0.0382(4) 0.0147(4) 0.2642(3) 0.0232(12) Uani 1 1 d . . . . .
O27 O 0.0262(4) 0.0602(4) 0.1372(3) 0.0194(11) Uani 1 1 d . . . . .
O28 O -0.0255(5) 0.0891(4) -0.0202(3) 0.0309(14) Uani 1 1 d . . . . .
O29 O 0.1300(5) 0.2748(4) 0.0281(3) 0.0246(12) Uani 1 1 d . . . . .
O30 O -0.0454(5) 0.2097(4) 0.0880(3) 0.0246(12) Uani 1 1 d . . . . .
O31 O -0.1186(6) 0.1080(5) 0.3546(4) 0.0403(16) Uani 1 1 d . . . . .
O32 O -0.0341(5) 0.2000(4) 0.2374(3) 0.0242(12) Uani 1 1 d . . . . .
O33 O 0.0910(5) 0.2605(4) 0.3798(3) 0.0251(12) Uani 1 1 d . . . . .
O34 O -0.1110(5) 0.3398(5) 0.1593(4) 0.0380(16) Uani 1 1 d . . . . .
O35 O 0.0860(5) 0.3933(4) 0.1168(3) 0.0307(14) Uani 1 1 d . . . . .
O36 O 0.0910(4) 0.3791(4) 0.2725(3) 0.0229(12) Uani 1 1 d . . . . .
O37 O 0.2511(6) 0.4669(4) 0.0384(4) 0.0378(16) Uani 1 1 d . . . . .
O38 O 0.1264(5) 0.4488(5) 0.4295(4) 0.0376(16) Uani 1 1 d . . . . .
O39 O 0.3005(5) 0.3826(4) 0.4621(3) 0.0244(12) Uani 1 1 d . . . . .
O40 O 0.4797(4) 0.2725(4) 0.3874(3) 0.0234(12) Uani 1 1 d . . . . .
O1W O 0.7571(7) 0.0467(8) 0.1076(6) 0.105(4) Uani 1 1 d . U . . .
H1WA H 0.728221 0.023003 0.060254 0.126 Uiso 1 1 d R . . . .
H1WB H 0.815821 0.094913 0.110054 0.126 Uiso 1 1 d R . . . .
O2W O 0.6640(7) 0.1225(6) 0.2031(5) 0.069(3) Uani 1 1 d . . . . .
H2WA H 0.602197 0.131709 0.196242 0.083 Uiso 1 1 d R . . . .
H2WB H 0.667437 0.095929 0.161782 0.083 Uiso 1 1 d R . . . .
O3W O 0.8025(8) 0.3656(8) 0.3113(6) 0.127(5) Uani 1 1 d . U . . .
H3WA H 0.820755 0.414234 0.286183 0.152 Uiso 1 1 d R . . . .
H3WB H 0.731715 0.338614 0.296803 0.152 Uiso 1 1 d R . . . .
O4W O 0.7035(6) 0.5254(5) 0.3858(5) 0.056(2) Uani 1 1 d . . . . .
H4WA H 0.633502 0.495193 0.376115 0.067 Uiso 1 1 d R . . . .
H4WB H 0.725302 0.548113 0.433395 0.067 Uiso 1 1 d R . . . .
P1 P 0.23691(17) 0.23730(14) 0.25485(11) 0.0187(4) Uani 1 1 d . . . . .
N1 N 0.8733(7) 0.5297(5) 0.2308(5) 0.0342(18) Uani 1 1 d . . . . .
N2 N 0.9352(6) 0.6736(5) 0.1998(4) 0.0323(17) Uani 1 1 d . . . . .
H2 H 0.968607 0.734871 0.203402 0.039 Uiso 1 1 calc R . . . .
N3 N 0.7640(6) 0.7219(6) 0.3602(4) 0.0335(18) Uani 1 1 d . . . . .
H3 H 0.727126 0.661341 0.358001 0.040 Uiso 1 1 calc R . . . .
N4 N 0.8361(6) 0.8601(5) 0.3264(5) 0.0347(18) Uani 1 1 d . . . . .
H4 H 0.855443 0.906340 0.298368 0.042 Uiso 1 1 calc R . . . .
N5 N 0.5321(6) 0.8002(5) 0.2893(5) 0.0326(18) Uani 1 1 d . . . . .
H5 H 0.501502 0.738506 0.283745 0.039 Uiso 1 1 calc R . . . .
N6 N 0.5870(7) 0.9466(5) 0.2640(5) 0.0382(19) Uani 1 1 d . . . . .
H6 H 0.598913 0.996931 0.239250 0.046 Uiso 1 1 calc R . . . .
N7 N 0.3123(7) 0.7129(6) 0.3810(5) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.304444 0.653470 0.372488 0.050 Uiso 1 1 calc R . . . .
N8 N 0.3094(8) 0.8560(7) 0.3623(6) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.299214 0.904568 0.339951 0.063 Uiso 1 1 calc R . . . .
C1 C 1.0031(8) 0.5919(7) 0.3976(6) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.976217 0.525983 0.382780 0.049 Uiso 1 1 calc R . . . .
C2 C 1.0544(9) 0.6266(8) 0.4739(6) 0.045(3) Uani 1 1 d . . . . .
H2A H 1.060510 0.583184 0.510653 0.054 Uiso 1 1 calc R . . . .
C3 C 1.0972(9) 0.7231(8) 0.4985(6) 0.048(3) Uani 1 1 d . . . . .
H3A H 1.130613 0.745162 0.550999 0.058 Uiso 1 1 calc R . . . .
C4 C 1.0892(9) 0.7875(8) 0.4426(7) 0.049(3) Uani 1 1 d . . . . .
H4A H 1.119054 0.853365 0.457781 0.059 Uiso 1 1 calc R . . . .
C5 C 1.0374(8) 0.7543(6) 0.3650(6) 0.038(2) Uani 1 1 d . . . . .
H5A H 1.033087 0.797576 0.327969 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9914(7) 0.6553(6) 0.3423(5) 0.0279(19) Uani 1 1 d . . . . .
C7 C 0.9353(7) 0.6207(7) 0.2599(5) 0.0291(19) Uani 1 1 d . . . . .
C8 C 0.8364(8) 0.5269(8) 0.1509(6) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.792679 0.472346 0.116259 0.048 Uiso 1 1 calc R . . . .
C9 C 0.8750(8) 0.6168(7) 0.1325(5) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.862781 0.636645 0.082750 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6507(8) 0.6371(7) 0.1939(6) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.639611 0.595093 0.231796 0.048 Uiso 1 1 calc R . . . .
C11 C 0.6004(10) 0.6041(8) 0.1170(7) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.554833 0.539885 0.103400 0.061 Uiso 1 1 calc R . . . .
C12 C 0.6159(9) 0.6640(9) 0.0593(6) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.580455 0.641119 0.007131 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6862(9) 0.7604(9) 0.0808(7) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.699129 0.801553 0.042538 0.065 Uiso 1 1 calc R . . . .
C14 C 0.7360(9) 0.7942(8) 0.1578(6) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.781957 0.858378 0.171279 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7188(7) 0.7337(7) 0.2159(5) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.7722(7) 0.7704(7) 0.2982(5) 0.0287(19) Uani 1 1 d . . . . .
C17 C 0.8216(8) 0.7807(7) 0.4270(6) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.828626 0.763693 0.477681 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8668(9) 0.8692(7) 0.4051(6) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.910469 0.925407 0.437877 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4186(9) 0.7288(7) 0.1225(6) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.409188 0.682970 0.157766 0.052 Uiso 1 1 calc R . . . .
C20 C 0.3722(9) 0.7026(7) 0.0444(6) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.328894 0.638467 0.027491 0.053 Uiso 1 1 calc R . . . .
C21 C 0.3868(9) 0.7668(8) -0.0101(7) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.355135 0.746773 -0.063073 0.060 Uiso 1 1 calc R . . . .
C22 C 0.4501(10) 0.8628(8) 0.0160(7) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.461893 0.907657 -0.019814 0.069 Uiso 1 1 calc R . . . .
C23 C 0.4947(10) 0.8913(7) 0.0929(7) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.535681 0.956029 0.109382 0.061 Uiso 1 1 calc R . . . .
C24 C 0.4805(8) 0.8255(7) 0.1485(6) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.5312(8) 0.8570(7) 0.2310(6) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.5897(8) 0.8562(7) 0.3597(6) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.602535 0.834556 0.408809 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6231(8) 0.9472(7) 0.3432(6) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.663454 1.001276 0.379003 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1793(9) 0.6412(7) 0.2130(6) 0.042(3) Uani 1 1 d . . . . .
H28 H 0.178058 0.593234 0.246315 0.050 Uiso 1 1 calc R . . . .
C29 C 0.1304(9) 0.6185(8) 0.1348(6) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.098066 0.553980 0.114916 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1275(9) 0.6891(8) 0.0837(6) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.091532 0.671697 0.030854 0.052 Uiso 1 1 calc R . . . .
C31 C 0.1787(8) 0.7850(7) 0.1125(6) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.178766 0.832461 0.078803 0.050 Uiso 1 1 calc R . . . .
C32 C 0.2299(8) 0.8106(7) 0.1915(6) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.263065 0.875218 0.210869 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2317(8) 0.7395(6) 0.2421(5) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.2823(8) 0.7691(7) 0.3252(5) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.3574(8) 0.7666(9) 0.4532(6) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.383658 0.745341 0.500604 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3556(10) 0.8579(10) 0.4409(7) 0.060(4) Uani 1 1 d . . . . .
H36 H 0.380636 0.910302 0.478318 0.072 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9 3 3 0.1106 -8.5373 2.6775 3.4662 -0.0255 -0.1067 0.9940
1 0 11 0.0784 0.7252 -0.0061 10.8063 0.2328 0.9703 0.0649
8 -3 -7 0.0752 7.7626 -2.5190 -7.3864 -0.0648 -0.2697 -0.9607
-5 1 -7 0.0408 -4.9140 1.3549 -7.3439 -0.2087 -0.8701 0.4465
-8 7 3 0.0836 -7.5534 6.9884 3.3759 -0.4923 0.1183 0.8623
-1 9 -1 0.0510 -1.2651 9.4448 -0.8421 -0.9687 0.2324 0.0873
8 -3 -5 0.0886 8.4647 -3.2660 -4.5597 0.0627 -0.0152 -0.9979
0 -7 8 0.0471 -0.0057 -6.9925 8.0011 0.9046 0.4044 0.1412
1 -4 -10 0.0708 1.0059 -4.0077 -9.9964 0.1652 -0.9588 -0.2300
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
O5 Mo1 O1 76.3(2) . . ?
O5 Mo1 O8 88.8(2) . . ?
O5 Mo1 O9 158.9(2) . . ?
O6 Mo1 O1 86.1(2) . . ?
O6 Mo1 O5 97.0(2) . . ?
O6 Mo1 O8 155.8(2) . . ?
O6 Mo1 O9 85.8(2) . . ?
O7 Mo1 O1 170.9(2) . . ?
O7 Mo1 O5 100.9(3) . . ?
O7 Mo1 O6 102.9(3) . . ?
O7 Mo1 O8 99.0(3) . . ?
O7 Mo1 O9 98.8(3) . . ?
O8 Mo1 O1 72.4(2) . . ?
O9 Mo1 O1 83.0(2) . . ?
O9 Mo1 O8 80.8(2) . . ?
O8 Mo2 O1 75.0(2) . . ?
O8 Mo2 O10 157.3(2) . . ?
O8 Mo2 O39 89.0(2) . . ?
O8 Mo2 O40 96.0(3) . . ?
O10 Mo2 O1 82.43(19) . . ?
O11 Mo2 O1 171.2(2) . . ?
O11 Mo2 O8 103.2(3) . . ?
O11 Mo2 O10 98.9(3) . . ?
O11 Mo2 O39 98.5(3) . . ?
O11 Mo2 O40 101.4(3) . . ?
O39 Mo2 O1 73.0(2) . . ?
O39 Mo2 O10 82.4(2) . . ?
O40 Mo2 O1 87.4(2) . . ?
O40 Mo2 O10 84.8(2) . . ?
O40 Mo2 O39 157.8(2) . . ?
O9 Mo3 O2 88.0(2) . . ?
O9 Mo3 O12 84.3(2) . . ?
O9 Mo3 O13 99.0(3) . . ?
O9 Mo3 O15 158.0(2) . . ?
O12 Mo3 O2 81.9(2) . . ?
O12 Mo3 O15 81.8(2) . . ?
O13 Mo3 O2 75.6(2) . . ?
O13 Mo3 O12 157.1(2) . . ?
O13 Mo3 O15 87.6(3) . . ?
O14 Mo3 O2 169.0(3) . . ?
O14 Mo3 O9 102.9(3) . . ?
O14 Mo3 O12 100.4(3) . . ?
O14 Mo3 O13 100.8(3) . . ?
O14 Mo3 O15 96.4(3) . . ?
O15 Mo3 O2 73.2(2) . . ?
O13 Mo4 O2 73.0(2) . . ?
O16 Mo4 O2 75.8(2) . . ?
O16 Mo4 O13 87.0(2) . . ?
O16 Mo4 O40 156.6(2) . . ?
O17 Mo4 O2 88.4(2) . . ?
O17 Mo4 O13 159.5(2) . . ?
O17 Mo4 O16 96.8(3) . . ?
O17 Mo4 O40 87.2(2) . . ?
O18 Mo4 O2 168.2(3) . . ?
O18 Mo4 O13 95.4(3) . . ?
O18 Mo4 O16 101.6(3) . . ?
O18 Mo4 O17 103.4(3) . . ?
O18 Mo4 O40 99.8(3) . . ?
O40 Mo4 O2 81.4(2) . . ?
O40 Mo4 O13 81.8(2) . . ?
O15 Mo5 O2 75.9(2) . . ?
O15 Mo5 O16 88.6(3) . . ?
O15 Mo5 O20 156.7(2) . . ?
O15 Mo5 O21 97.6(3) . . ?
O16 Mo5 O2 72.7(2) . . ?
O16 Mo5 O20 81.5(2) . . ?
O19 Mo5 O2 170.4(2) . . ?
O19 Mo5 O15 102.0(3) . . ?
O19 Mo5 O16 98.0(3) . . ?
O19 Mo5 O20 100.3(3) . . ?
O19 Mo5 O21 102.8(3) . . ?
O20 Mo5 O2 80.96(19) . . ?
O21 Mo5 O2 86.7(2) . . ?
O21 Mo5 O16 156.5(2) . . ?
O21 Mo5 O20 84.2(2) . . ?
O10 Mo6 O3 86.4(2) . . ?
O10 Mo6 O17 85.5(2) . . ?
O10 Mo6 O23 97.6(2) . . ?
O10 Mo6 O24 155.9(2) . . ?
O17 Mo6 O3 82.3(2) . . ?
O22 Mo6 O3 170.6(2) . . ?
O22 Mo6 O10 103.0(3) . . ?
O22 Mo6 O17 97.7(3) . . ?
O22 Mo6 O23 102.3(3) . . ?
O22 Mo6 O24 97.8(3) . . ?
O23 Mo6 O3 76.6(2) . . ?
O23 Mo6 O17 158.5(2) . . ?
O23 Mo6 O24 89.8(2) . . ?
O24 Mo6 O3 73.0(2) . . ?
O24 Mo6 O17 79.6(2) . . ?
O20 Mo7 O3 87.9(2) . . ?
O20 Mo7 O24 96.0(2) . . ?
O20 Mo7 O26 159.4(2) . . ?
O20 Mo7 O27 87.0(2) . . ?
O24 Mo7 O3 75.0(2) . . ?
O24 Mo7 O26 87.1(2) . . ?
O24 Mo7 O27 156.8(2) . . ?
O25 Mo7 O3 167.1(2) . . ?
O25 Mo7 O20 104.1(3) . . ?
O25 Mo7 O24 98.8(3) . . ?
O25 Mo7 O26 95.5(3) . . ?
O25 Mo7 O27 102.8(3) . . ?
O26 Mo7 O3 73.20(19) . . ?
O27 Mo7 O3 82.2(2) . . ?
O27 Mo7 O26 82.5(2) . . ?
O21 Mo8 O4 81.8(2) . . ?
O21 Mo8 O29 83.1(2) . . ?
O27 Mo8 O4 85.8(2) . . ?
O27 Mo8 O21 86.2(2) . . ?
O27 Mo8 O29 157.1(2) . . ?
O27 Mo8 O30 95.1(2) . . ?
O28 Mo8 O4 169.7(2) . . ?
O28 Mo8 O21 101.8(3) . . ?
O28 Mo8 O27 104.0(3) . . ?
O28 Mo8 O29 98.0(3) . . ?
O28 Mo8 O30 100.3(3) . . ?
O29 Mo8 O4 72.74(19) . . ?
O30 Mo8 O4 75.3(2) . . ?
O30 Mo8 O21 156.9(2) . . ?
O30 Mo8 O29 87.1(2) . . ?
O23 Mo9 O3 72.44(19) . . ?
O26 Mo9 O3 75.1(2) . . ?
O26 Mo9 O23 86.2(2) . . ?
O26 Mo9 O33 156.6(2) . . ?
O31 Mo9 O3 168.1(3) . . ?
O31 Mo9 O23 96.6(3) . . ?
O31 Mo9 O26 100.1(3) . . ?
O31 Mo9 O32 104.7(3) . . ?
O31 Mo9 O33 101.0(3) . . ?
O32 Mo9 O3 86.9(2) . . ?
O32 Mo9 O23 157.2(2) . . ?
O32 Mo9 O26 97.7(2) . . ?
O32 Mo9 O33 86.3(2) . . ?
O33 Mo9 O3 82.2(2) . . ?
O33 Mo9 O23 81.7(2) . . ?
O30 Mo10 O4 73.1(2) . . ?
O30 Mo10 O32 82.5(2) . . ?
O32 Mo10 O4 82.2(2) . . ?
O34 Mo10 O4 170.6(3) . . ?
O34 Mo10 O30 97.8(3) . . ?
O34 Mo10 O32 99.0(3) . . ?
O34 Mo10 O35 103.0(3) . . ?
O34 Mo10 O36 102.7(3) . . ?
O35 Mo10 O4 75.0(2) . . ?
O35 Mo10 O30 88.3(3) . . ?
O35 Mo10 O32 157.0(2) . . ?
O35 Mo10 O36 97.8(3) . . ?
O36 Mo10 O4 86.7(2) . . ?
O36 Mo10 O30 156.7(2) . . ?
O36 Mo10 O32 83.4(2) . . ?
O6 Mo11 O4 81.6(2) . . ?
O6 Mo11 O35 81.5(2) . . ?
O12 Mo11 O4 87.7(2) . . ?
O12 Mo11 O6 85.6(2) . . ?
O12 Mo11 O29 99.3(3) . . ?
O12 Mo11 O35 157.7(2) . . ?
O29 Mo11 O4 76.1(2) . . ?
O29 Mo11 O6 156.9(2) . . ?
O29 Mo11 O35 86.0(2) . . ?
O35 Mo11 O4 72.5(2) . . ?
O37 Mo11 O4 169.4(3) . . ?
O37 Mo11 O6 99.7(3) . . ?
O37 Mo11 O12 103.0(3) . . ?
O37 Mo11 O29 101.1(3) . . ?
O37 Mo11 O35 97.2(3) . . ?
O5 Mo12 O1 72.9(2) . . ?
O33 Mo12 O1 88.4(2) . . ?
O33 Mo12 O5 159.7(2) . . ?
O33 Mo12 O36 86.8(2) . . ?
O33 Mo12 O39 95.9(2) . . ?
O36 Mo12 O1 82.7(2) . . ?
O36 Mo12 O5 83.1(2) . . ?
O38 Mo12 O1 167.3(3) . . ?
O38 Mo12 O5 95.7(3) . . ?
O38 Mo12 O33 103.6(3) . . ?
O38 Mo12 O36 101.8(3) . . ?
O38 Mo12 O39 99.4(3) . . ?
O39 Mo12 O1 74.9(2) . . ?
O39 Mo12 O5 87.0(2) . . ?
O39 Mo12 O36 157.4(2) . . ?
Mo1 O1 Mo2 91.74(17) . . ?
Mo1 O1 Mo12 91.88(18) . . ?
Mo12 O1 Mo2 91.78(18) . . ?
P1 O1 Mo1 124.8(3) . . ?
P1 O1 Mo2 123.3(3) . . ?
P1 O1 Mo12 123.8(3) . . ?
Mo3 O2 Mo5 90.51(17) . . ?
Mo4 O2 Mo3 91.65(17) . . ?
Mo4 O2 Mo5 91.29(17) . . ?
P1 O2 Mo3 124.3(3) . . ?
P1 O2 Mo4 124.6(3) . . ?
P1 O2 Mo5 124.4(3) . . ?
Mo6 O3 Mo9 90.74(17) . . ?
Mo7 O3 Mo6 91.72(18) . . ?
Mo7 O3 Mo9 91.99(18) . . ?
P1 O3 Mo6 124.9(3) . . ?
P1 O3 Mo7 123.7(3) . . ?
P1 O3 Mo9 124.0(3) . . ?
Mo8 O4 Mo10 90.90(18) . . ?
Mo11 O4 Mo8 91.26(17) . . ?
Mo11 O4 Mo10 91.41(17) . . ?
P1 O4 Mo8 124.6(3) . . ?
P1 O4 Mo10 124.0(3) . . ?
P1 O4 Mo11 124.6(3) . . ?
Mo1 O5 Mo12 118.9(3) . . ?
Mo1 O6 Mo11 151.5(3) . . ?
Mo2 O8 Mo1 120.8(3) . . ?
Mo3 O9 Mo1 150.9(3) . . ?
Mo6 O10 Mo2 152.8(3) . . ?
Mo11 O12 Mo3 152.2(3) . . ?
Mo3 O13 Mo4 119.7(3) . . ?
Mo5 O15 Mo3 120.4(3) . . ?
Mo4 O16 Mo5 120.3(3) . . ?
Mo4 O17 Mo6 149.1(3) . . ?
Mo7 O20 Mo5 151.6(3) . . ?
Mo5 O21 Mo8 152.7(3) . . ?
Mo6 O23 Mo9 120.2(3) . . ?
Mo7 O24 Mo6 120.3(3) . . ?
Mo9 O26 Mo7 119.7(3) . . ?
Mo8 O27 Mo7 150.9(3) . . ?
Mo11 O29 Mo8 119.9(3) . . ?
Mo8 O30 Mo10 120.7(3) . . ?
Mo9 O32 Mo10 152.7(3) . . ?
Mo12 O33 Mo9 149.2(3) . . ?
Mo10 O35 Mo11 121.1(3) . . ?
Mo10 O36 Mo12 152.3(3) . . ?
Mo12 O39 Mo2 120.3(3) . . ?
Mo2 O40 Mo4 151.3(3) . . ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 111.2 . . ?
H3WA O3W H3WB 108.5 . . ?
H4WA O4W H4WB 106.0 . . ?
O2 P1 O1 109.5(3) . . ?
O3 P1 O1 110.1(3) . . ?
O3 P1 O2 109.2(3) . . ?
O3 P1 O4 109.7(3) . . ?
O4 P1 O1 109.1(3) . . ?
O4 P1 O2 109.2(3) . . ?
C7 N1 C8 108.4(8) . . ?
C7 N2 H2 125.0 . . ?
C7 N2 C9 110.1(8) . . ?
C9 N2 H2 125.0 . . ?
C16 N3 H3 124.6 . . ?
C16 N3 C17 110.8(8) . . ?
C17 N3 H3 124.6 . . ?
C16 N4 H4 124.6 . . ?
C16 N4 C18 110.9(8) . . ?
C18 N4 H4 124.6 . . ?
C25 N5 H5 125.2 . . ?
C25 N5 C26 109.6(8) . . ?
C26 N5 H5 125.2 . . ?
C25 N6 H6 124.9 . . ?
C25 N6 C27 110.1(8) . . ?
C27 N6 H6 124.9 . . ?
C34 N7 H7 125.2 . . ?
C34 N7 C35 109.6(9) . . ?
C35 N7 H7 125.2 . . ?
C34 N8 H8 124.3 . . ?
C34 N8 C36 111.4(10) . . ?
C36 N8 H8 124.3 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.6(9) . . ?
C6 C1 H1 120.2 . . ?
C1 C2 H2A 118.8 . . ?
C1 C2 C3 122.3(10) . . ?
C3 C2 H2A 118.8 . . ?
C2 C3 H3A 120.9 . . ?
C2 C3 C4 118.2(10) . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.7(9) . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 119.5(9) . . ?
C1 C6 C7 121.2(9) . . ?
C5 C6 C7 119.3(8) . . ?
N1 C7 C6 126.3(8) . . ?
N2 C7 N1 107.0(8) . . ?
N2 C7 C6 126.8(9) . . ?
N1 C8 H8A 126.3 . . ?
C9 C8 N1 107.4(9) . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 H9 126.4 . . ?
C8 C9 N2 107.1(8) . . ?
C8 C9 H9 126.4 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C15 120.5(10) . . ?
C15 C10 H10 119.8 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(11) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.5(10) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(10) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(11) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C16 121.1(8) . . ?
C14 C15 C10 118.4(10) . . ?
C14 C15 C16 120.5(9) . . ?
N3 C16 C15 127.6(9) . . ?
N4 C16 N3 105.6(8) . . ?
N4 C16 C15 126.8(8) . . ?
N3 C17 H17 127.0 . . ?
N3 C17 C18 106.0(9) . . ?
C18 C17 H17 127.0 . . ?
N4 C18 C17 106.7(9) . . ?
N4 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C24 118.9(10) . . ?
C24 C19 H19 120.6 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(10) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(11) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(11) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(10) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 118.3(10) . . ?
C19 C24 C25 120.9(9) . . ?
C23 C24 C25 120.7(9) . . ?
N5 C25 C24 126.5(9) . . ?
N6 C25 N5 106.2(9) . . ?
N6 C25 C24 127.3(9) . . ?
N5 C26 H26 126.8 . . ?
C27 C26 N5 106.4(9) . . ?
C27 C26 H26 126.8 . . ?
N6 C27 H27 126.2 . . ?
C26 C27 N6 107.6(9) . . ?
C26 C27 H27 126.2 . . ?
C29 C28 H28 120.8 . . ?
C29 C28 C33 118.4(9) . . ?
C33 C28 H28 120.8 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(10) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(10) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(9) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C34 121.3(9) . . ?
C32 C33 C28 120.0(9) . . ?
C32 C33 C34 118.6(9) . . ?
N7 C34 C33 126.7(9) . . ?
N8 C34 N7 106.1(9) . . ?
N8 C34 C33 127.2(9) . . ?
N7 C35 H35 126.7 . . ?
C36 C35 N7 106.5(9) . . ?
C36 C35 H35 126.7 . . ?
N8 C36 C35 106.4(11) . . ?
N8 C36 H36 126.8 . . ?
C35 C36 H36 126.8 . . ?
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 O1 2.333(5) . ?
Mo1 O5 1.849(6) . ?
Mo1 O6 1.816(5) . ?
Mo1 O7 1.698(6) . ?
Mo1 O8 2.007(5) . ?
Mo1 O9 2.005(6) . ?
Mo2 O1 2.338(5) . ?
Mo2 O8 1.847(5) . ?
Mo2 O10 2.008(5) . ?
Mo2 O11 1.686(6) . ?
Mo2 O39 1.990(6) . ?
Mo2 O40 1.848(5) . ?
Mo3 O2 2.350(5) . ?
Mo3 O9 1.844(6) . ?
Mo3 O12 2.013(6) . ?
Mo3 O13 1.857(6) . ?
Mo3 O14 1.683(6) . ?
Mo3 O15 2.021(6) . ?
Mo4 O2 2.335(5) . ?
Mo4 O13 2.028(6) . ?
Mo4 O16 1.867(6) . ?
Mo4 O17 1.814(6) . ?
Mo4 O18 1.691(6) . ?
Mo4 O40 1.995(5) . ?
Mo5 O2 2.365(5) . ?
Mo5 O15 1.837(6) . ?
Mo5 O16 2.007(6) . ?
Mo5 O19 1.687(6) . ?
Mo5 O20 2.024(5) . ?
Mo5 O21 1.847(5) . ?
Mo6 O3 2.343(5) . ?
Mo6 O10 1.829(5) . ?
Mo6 O17 2.044(6) . ?
Mo6 O22 1.695(6) . ?
Mo6 O23 1.833(6) . ?
Mo6 O24 1.986(6) . ?
Mo7 O3 2.332(5) . ?
Mo7 O20 1.808(5) . ?
Mo7 O24 1.882(5) . ?
Mo7 O25 1.695(6) . ?
Mo7 O26 2.039(5) . ?
Mo7 O27 1.948(5) . ?
Mo8 O4 2.347(5) . ?
Mo8 O21 1.974(5) . ?
Mo8 O27 1.854(5) . ?
Mo8 O28 1.681(6) . ?
Mo8 O29 2.007(5) . ?
Mo8 O30 1.882(5) . ?
Mo9 O3 2.372(5) . ?
Mo9 O23 2.036(6) . ?
Mo9 O26 1.873(5) . ?
Mo9 O31 1.685(6) . ?
Mo9 O32 1.815(5) . ?
Mo9 O33 1.994(6) . ?
Mo10 O4 2.369(5) . ?
Mo10 O30 1.984(6) . ?
Mo10 O32 2.018(5) . ?
Mo10 O34 1.696(6) . ?
Mo10 O35 1.820(6) . ?
Mo10 O36 1.861(5) . ?
Mo11 O4 2.321(5) . ?
Mo11 O6 2.007(5) . ?
Mo11 O12 1.814(6) . ?
Mo11 O29 1.847(5) . ?
Mo11 O35 2.034(6) . ?
Mo11 O37 1.694(6) . ?
Mo12 O1 2.336(5) . ?
Mo12 O5 2.044(5) . ?
Mo12 O33 1.832(6) . ?
Mo12 O36 1.966(5) . ?
Mo12 O38 1.690(6) . ?
Mo12 O39 1.879(6) . ?
O1 P1 1.630(5) . ?
O2 P1 1.630(5) . ?
O3 P1 1.621(5) . ?
O4 P1 1.627(5) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8505 . ?
O2W H2WB 0.8504 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8501 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
N1 C7 1.337(12) . ?
N1 C8 1.378(12) . ?
N2 H2 0.8600 . ?
N2 C7 1.334(11) . ?
N2 C9 1.352(12) . ?
N3 H3 0.8600 . ?
N3 C16 1.332(11) . ?
N3 C17 1.354(12) . ?
N4 H4 0.8600 . ?
N4 C16 1.323(11) . ?
N4 C18 1.350(12) . ?
N5 H5 0.8600 . ?
N5 C25 1.345(11) . ?
N5 C26 1.383(12) . ?
N6 H6 0.8600 . ?
N6 C25 1.327(12) . ?
N6 C27 1.370(12) . ?
N7 H7 0.8600 . ?
N7 C34 1.370(11) . ?
N7 C35 1.385(13) . ?
N8 H8 0.8600 . ?
N8 C34 1.335(12) . ?
N8 C36 1.374(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(14) . ?
C1 C6 1.385(13) . ?
C2 H2A 0.9300 . ?
C2 C3 1.372(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.396(15) . ?
C4 H4A 0.9300 . ?
C4 C5 1.380(14) . ?
C5 H5A 0.9300 . ?
C5 C6 1.397(12) . ?
C6 C7 1.467(12) . ?
C8 H8A 0.9300 . ?
C8 C9 1.335(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.366(14) . ?
C10 C15 1.399(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(13) . ?
C15 C16 1.466(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.364(14) . ?
C19 C24 1.395(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.348(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(13) . ?
C24 C25 1.451(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.332(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.364(14) . ?
C28 C33 1.413(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(12) . ?
C33 C34 1.457(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(16) . ?
C36 H36 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O19 0.85 2.25 3.085(12) 167.3 2_655
O1W H1WB O30 0.85 2.16 2.999(11) 167.0 1_655
O2W H2WA O13 0.85 2.63 3.240(10) 129.4 .
O2W H2WA O16 0.85 2.42 3.154(10) 144.7 .
O2W H2WB O1W 0.85 2.00 2.761(13) 147.9 .
O3W H3WA N1 0.85 1.99 2.841(12) 176.5 .
O3W H3WB O13 0.85 2.12 2.971(11) 176.4 .
O4W H4WA O8 0.85 2.14 2.930(9) 154.2 .
O4W H4WA O9 0.85 2.48 3.146(9) 136.3 .
O4W H4WB O39 0.85 2.27 3.046(10) 151.2 2_666
N2 H2 O25 0.86 2.00 2.831(9) 162.6 1_665
N3 H3 O4W 0.86 2.02 2.825(11) 155.4 .
N4 H4 O26 0.86 1.96 2.769(9) 155.2 1_665
N5 H5 O7 0.86 1.98 2.805(9) 161.1 .
N6 H6 O2W 0.86 1.96 2.802(11) 165.0 1_565
N7 H7 O5 0.86 2.19 3.049(10) 177.9 .
N8 H8 O17 0.86 2.58 3.316(11) 143.7 1_565
N8 H8 O24 0.86 2.47 3.114(10) 132.4 1_565
C9 H9 O29 0.93 2.39 3.295(10) 165.0 2_665
C9 H9 O37 0.93 2.45 3.093(11) 126.0 2_665
C17 H17 O33 0.93 2.57 3.473(11) 163.3 2_666
C27 H27 O18 0.93 2.56 3.076(11) 115.5 1_565
C27 H27 O22 0.93 2.52 3.079(12) 118.8 2_666
C35 H35 O40 0.93 2.41 3.286(11) 157.1 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 P1 O2 65.2(4) . . . . ?
Mo1 O1 P1 O3 -174.7(3) . . . . ?
Mo1 O1 P1 O4 -54.2(4) . . . . ?
Mo2 O1 P1 O2 -54.8(4) . . . . ?
Mo2 O1 P1 O3 65.2(4) . . . . ?
Mo2 O1 P1 O4 -174.3(3) . . . . ?
Mo3 O2 P1 O1 -54.1(4) . . . . ?
Mo3 O2 P1 O3 -174.7(3) . . . . ?
Mo3 O2 P1 O4 65.3(4) . . . . ?
Mo4 O2 P1 O1 66.8(4) . . . . ?
Mo4 O2 P1 O3 -53.9(4) . . . . ?
Mo4 O2 P1 O4 -173.8(3) . . . . ?
Mo5 O2 P1 O1 -172.8(3) . . . . ?
Mo5 O2 P1 O3 66.6(4) . . . . ?
Mo5 O2 P1 O4 -53.4(4) . . . . ?
Mo6 O3 P1 O1 -54.9(4) . . . . ?
Mo6 O3 P1 O2 65.4(4) . . . . ?
Mo6 O3 P1 O4 -175.0(3) . . . . ?
Mo7 O3 P1 O1 -175.5(3) . . . . ?
Mo7 O3 P1 O2 -55.2(4) . . . . ?
Mo7 O3 P1 O4 64.4(4) . . . . ?
Mo8 O4 P1 O1 -174.6(3) . . . . ?
Mo8 O4 P1 O2 65.7(4) . . . . ?
Mo8 O4 P1 O3 -53.9(4) . . . . ?
Mo9 O3 P1 O1 64.5(4) . . . . ?
Mo9 O3 P1 O2 -175.3(3) . . . . ?
Mo9 O3 P1 O4 -55.6(4) . . . . ?
Mo10 O4 P1 O1 -55.4(4) . . . . ?
Mo10 O4 P1 O2 -175.1(3) . . . . ?
Mo10 O4 P1 O3 65.3(4) . . . . ?
Mo11 O4 P1 O1 64.8(4) . . . . ?
Mo11 O4 P1 O2 -54.9(4) . . . . ?
Mo11 O4 P1 O3 -174.5(3) . . . . ?
Mo12 O1 P1 O2 -173.8(3) . . . . ?
Mo12 O1 P1 O3 -53.8(4) . . . . ?
Mo12 O1 P1 O4 66.7(4) . . . . ?
O1 Mo1 O5 Mo12 -0.4(3) . . . . ?
O1 Mo1 O6 Mo11 -57.1(7) . . . . ?
O1 Mo2 O8 Mo1 2.3(3) . . . . ?
O1 Mo2 O40 Mo4 -54.7(6) . . . . ?
O1 Mo12 O33 Mo9 -55.7(6) . . . . ?
O1 Mo12 O39 Mo2 0.0(3) . . . . ?
O2 Mo3 O9 Mo1 -49.7(7) . . . . ?
O2 Mo3 O13 Mo4 -0.1(3) . . . . ?
O2 Mo4 O16 Mo5 0.9(3) . . . . ?
O2 Mo4 O17 Mo6 -52.6(6) . . . . ?
O2 Mo5 O15 Mo3 0.9(3) . . . . ?
O2 Mo5 O21 Mo8 -53.6(7) . . . . ?
O3 Mo6 O10 Mo2 -52.1(7) . . . . ?
O3 Mo6 O23 Mo9 0.3(3) . . . . ?
O3 Mo7 O20 Mo5 -54.4(6) . . . . ?
O3 Mo7 O24 Mo6 2.5(3) . . . . ?
O3 Mo9 O26 Mo7 -1.6(3) . . . . ?
O3 Mo9 O32 Mo10 -52.9(7) . . . . ?
O4 Mo8 O27 Mo7 -58.7(6) . . . . ?
O4 Mo8 O30 Mo10 1.6(3) . . . . ?
O4 Mo10 O35 Mo11 0.5(3) . . . . ?
O4 Mo10 O36 Mo12 -51.7(7) . . . . ?
O4 Mo11 O12 Mo3 -51.7(7) . . . . ?
O4 Mo11 O29 Mo8 -1.5(3) . . . . ?
O5 Mo1 O6 Mo11 -132.8(7) . . . . ?
O5 Mo12 O33 Mo9 -33.0(11) . . . . ?
O5 Mo12 O39 Mo2 -73.0(3) . . . . ?
O6 Mo1 O5 Mo12 83.9(3) . . . . ?
O6 Mo11 O12 Mo3 30.0(7) . . . . ?
O6 Mo11 O29 Mo8 -17.2(8) . . . . ?
O7 Mo1 O5 Mo12 -171.5(3) . . . . ?
O7 Mo1 O6 Mo11 124.3(7) . . . . ?
O8 Mo1 O5 Mo12 -72.6(3) . . . . ?
O8 Mo1 O6 Mo11 -30.1(11) . . . . ?
O8 Mo2 O40 Mo4 -129.3(7) . . . . ?
O9 Mo1 O5 Mo12 -12.6(9) . . . . ?
O9 Mo1 O6 Mo11 26.2(7) . . . . ?
O9 Mo3 O13 Mo4 85.5(3) . . . . ?
O10 Mo2 O8 Mo1 -2.9(8) . . . . ?
O10 Mo2 O40 Mo4 27.9(6) . . . . ?
O10 Mo6 O23 Mo9 84.7(3) . . . . ?
O11 Mo2 O8 Mo1 -168.8(3) . . . . ?
O11 Mo2 O40 Mo4 125.9(7) . . . . ?
O12 Mo3 O9 Mo1 32.4(6) . . . . ?
O12 Mo3 O13 Mo4 -11.2(8) . . . . ?
O12 Mo11 O29 Mo8 83.7(3) . . . . ?
O13 Mo3 O9 Mo1 -124.8(7) . . . . ?
O13 Mo4 O16 Mo5 -72.4(3) . . . . ?
O13 Mo4 O17 Mo6 -28.4(12) . . . . ?
O14 Mo3 O9 Mo1 131.9(7) . . . . ?
O14 Mo3 O13 Mo4 -169.4(3) . . . . ?
O15 Mo3 O9 Mo1 -18.7(12) . . . . ?
O15 Mo3 O13 Mo4 -73.3(3) . . . . ?
O15 Mo5 O21 Mo8 -129.0(7) . . . . ?
O16 Mo4 O17 Mo6 -128.1(6) . . . . ?
O16 Mo5 O15 Mo3 -71.6(4) . . . . ?
O16 Mo5 O21 Mo8 -24.9(11) . . . . ?
O17 Mo4 O16 Mo5 87.4(3) . . . . ?
O17 Mo6 O10 Mo2 30.5(7) . . . . ?
O17 Mo6 O23 Mo9 -12.3(8) . . . . ?
O18 Mo4 O16 Mo5 -167.3(4) . . . . ?
O18 Mo4 O17 Mo6 128.2(6) . . . . ?
O19 Mo5 O15 Mo3 -169.5(4) . . . . ?
O19 Mo5 O21 Mo8 126.8(7) . . . . ?
O20 Mo5 O15 Mo3 -7.2(8) . . . . ?
O20 Mo5 O21 Mo8 27.6(7) . . . . ?
O20 Mo7 O24 Mo6 88.7(3) . . . . ?
O21 Mo5 O15 Mo3 85.6(4) . . . . ?
O21 Mo8 O27 Mo7 23.3(6) . . . . ?
O21 Mo8 O30 Mo10 -6.2(8) . . . . ?
O22 Mo6 O10 Mo2 127.4(7) . . . . ?
O22 Mo6 O23 Mo9 -170.1(3) . . . . ?
O23 Mo6 O10 Mo2 -128.1(7) . . . . ?
O23 Mo9 O26 Mo7 -74.4(3) . . . . ?
O23 Mo9 O32 Mo10 -28.6(12) . . . . ?
O24 Mo6 O10 Mo2 -21.4(11) . . . . ?
O24 Mo6 O23 Mo9 -72.2(3) . . . . ?
O24 Mo7 O20 Mo5 -129.0(6) . . . . ?
O25 Mo7 O20 Mo5 130.3(6) . . . . ?
O25 Mo7 O24 Mo6 -166.0(3) . . . . ?
O26 Mo7 O20 Mo5 -31.3(12) . . . . ?
O26 Mo7 O24 Mo6 -70.9(3) . . . . ?
O26 Mo9 O32 Mo10 -127.3(7) . . . . ?
O27 Mo7 O20 Mo5 27.9(6) . . . . ?
O27 Mo7 O24 Mo6 -7.7(8) . . . . ?
O27 Mo8 O30 Mo10 85.9(3) . . . . ?
O28 Mo8 O27 Mo7 124.6(6) . . . . ?
O28 Mo8 O30 Mo10 -168.9(3) . . . . ?
O29 Mo8 O27 Mo7 -38.8(10) . . . . ?
O29 Mo8 O30 Mo10 -71.3(3) . . . . ?
O29 Mo11 O12 Mo3 -127.3(7) . . . . ?
O30 Mo8 O27 Mo7 -133.5(6) . . . . ?
O30 Mo10 O35 Mo11 -72.4(3) . . . . ?
O30 Mo10 O36 Mo12 -22.2(11) . . . . ?
O31 Mo9 O26 Mo7 -170.4(3) . . . . ?
O31 Mo9 O32 Mo10 130.0(7) . . . . ?
O32 Mo9 O26 Mo7 83.0(3) . . . . ?
O32 Mo10 O35 Mo11 -6.3(9) . . . . ?
O32 Mo10 O36 Mo12 30.8(7) . . . . ?
O33 Mo9 O26 Mo7 -15.7(8) . . . . ?
O33 Mo9 O32 Mo10 29.5(7) . . . . ?
O33 Mo12 O39 Mo2 86.8(3) . . . . ?
O34 Mo10 O35 Mo11 -170.0(3) . . . . ?
O34 Mo10 O36 Mo12 128.7(7) . . . . ?
O35 Mo10 O36 Mo12 -126.0(7) . . . . ?
O35 Mo11 O12 Mo3 -24.7(12) . . . . ?
O35 Mo11 O29 Mo8 -74.5(3) . . . . ?
O36 Mo10 O35 Mo11 85.0(4) . . . . ?
O36 Mo12 O33 Mo9 27.1(6) . . . . ?
O36 Mo12 O39 Mo2 -8.9(8) . . . . ?
O37 Mo11 O12 Mo3 129.0(7) . . . . ?
O37 Mo11 O29 Mo8 -171.0(3) . . . . ?
O38 Mo12 O33 Mo9 128.5(6) . . . . ?
O38 Mo12 O39 Mo2 -168.4(3) . . . . ?
O39 Mo2 O8 Mo1 -70.4(3) . . . . ?
O39 Mo2 O40 Mo4 -27.0(11) . . . . ?
O39 Mo12 O33 Mo9 -130.4(6) . . . . ?
O40 Mo2 O8 Mo1 88.0(3) . . . . ?
O40 Mo4 O16 Mo5 -11.3(8) . . . . ?
O40 Mo4 O17 Mo6 28.8(6) . . . . ?
N1 C8 C9 N2 0.5(11) . . . . ?
N3 C17 C18 N4 -0.8(11) . . . . ?
N5 C26 C27 N6 -0.4(11) . . . . ?
N7 C35 C36 N8 0.3(13) . . . . ?
C1 C2 C3 C4 -1.2(18) . . . . ?
C1 C6 C7 N1 13.0(14) . . . . ?
C1 C6 C7 N2 -167.7(9) . . . . ?
C2 C1 C6 C5 3.3(15) . . . . ?
C2 C1 C6 C7 -179.1(9) . . . . ?
C2 C3 C4 C5 1.4(17) . . . . ?
C3 C4 C5 C6 0.7(16) . . . . ?
C4 C5 C6 C1 -3.1(15) . . . . ?
C4 C5 C6 C7 179.2(9) . . . . ?
C5 C6 C7 N1 -169.4(9) . . . . ?
C5 C6 C7 N2 9.9(14) . . . . ?
C6 C1 C2 C3 -1.2(17) . . . . ?
C7 N1 C8 C9 -1.0(11) . . . . ?
C7 N2 C9 C8 0.2(11) . . . . ?
C8 N1 C7 N2 1.1(11) . . . . ?
C8 N1 C7 C6 -179.4(9) . . . . ?
C9 N2 C7 N1 -0.9(11) . . . . ?
C9 N2 C7 C6 179.7(8) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C10 C15 C16 N3 -0.8(14) . . . . ?
C10 C15 C16 N4 -178.4(9) . . . . ?
C11 C10 C15 C14 -1.6(14) . . . . ?
C11 C10 C15 C16 179.3(9) . . . . ?
C11 C12 C13 C14 -1.5(17) . . . . ?
C12 C13 C14 C15 0.6(16) . . . . ?
C13 C14 C15 C10 1.0(15) . . . . ?
C13 C14 C15 C16 -179.9(9) . . . . ?
C14 C15 C16 N3 -180.0(9) . . . . ?
C14 C15 C16 N4 2.4(14) . . . . ?
C15 C10 C11 C12 0.7(17) . . . . ?
C16 N3 C17 C18 0.2(11) . . . . ?
C16 N4 C18 C17 1.1(12) . . . . ?
C17 N3 C16 N4 0.5(10) . . . . ?
C17 N3 C16 C15 -177.5(8) . . . . ?
C18 N4 C16 N3 -1.0(11) . . . . ?
C18 N4 C16 C15 177.0(9) . . . . ?
C19 C20 C21 C22 -1.1(18) . . . . ?
C19 C24 C25 N5 4.6(15) . . . . ?
C19 C24 C25 N6 -176.4(10) . . . . ?
C20 C19 C24 C23 -1.7(15) . . . . ?
C20 C19 C24 C25 179.8(9) . . . . ?
C20 C21 C22 C23 -0.7(19) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 0.0(18) . . . . ?
C22 C23 C24 C25 178.5(11) . . . . ?
C23 C24 C25 N5 -173.8(10) . . . . ?
C23 C24 C25 N6 5.2(16) . . . . ?
C24 C19 C20 C21 2.2(17) . . . . ?
C25 N5 C26 C27 0.2(11) . . . . ?
C25 N6 C27 C26 0.5(12) . . . . ?
C26 N5 C25 N6 0.0(10) . . . . ?
C26 N5 C25 C24 179.2(9) . . . . ?
C27 N6 C25 N5 -0.3(11) . . . . ?
C27 N6 C25 C24 -179.5(9) . . . . ?
C28 C29 C30 C31 2.1(17) . . . . ?
C28 C33 C34 N7 18.2(15) . . . . ?
C28 C33 C34 N8 -162.3(10) . . . . ?
C29 C28 C33 C32 1.9(15) . . . . ?
C29 C28 C33 C34 177.9(9) . . . . ?
C29 C30 C31 C32 -1.5(16) . . . . ?
C30 C31 C32 C33 1.2(16) . . . . ?
C31 C32 C33 C28 -1.3(15) . . . . ?
C31 C32 C33 C34 -177.5(9) . . . . ?
C32 C33 C34 N7 -165.7(10) . . . . ?
C32 C33 C34 N8 13.8(15) . . . . ?
C33 C28 C29 C30 -2.3(16) . . . . ?
C34 N7 C35 C36 -0.5(12) . . . . ?
C34 N8 C36 C35 0.1(13) . . . . ?
C35 N7 C34 N8 0.6(11) . . . . ?
C35 N7 C34 C33 -179.8(9) . . . . ?
C36 N8 C34 N7 -0.4(12) . . . . ?
C36 N8 C34 C33 180.0(10) . . . . ?
