#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305597.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_4305597
loop_
_publ_author_name
'Desmond J. Hubbard'
'Alexander R. Johnston'
'Hernan Sanchez Casalongue'
'Amy Narducci Sarjeant'
'Alexander J. Norquist'
_publ_section_title
;
Synthetic Approaches for Noncentrosymmetric Molybdates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8518
_journal_page_last               8525
_journal_paper_doi               10.1021/ic800572g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H54 F2 Mo8 N8 O32'
_chemical_formula_sum            'C12 H54 F2 Mo8 N8 O32'
_chemical_formula_weight         1628.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-03-02
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                111.491(19)
_cell_angle_beta                 103.33(2)
_cell_angle_gamma                101.05(2)
_cell_formula_units_Z            1
_cell_length_a                   9.707(3)
_cell_length_b                   10.571(3)
_cell_length_c                   12.1601(19)
_cell_measurement_reflns_used    7780
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.9954
_cell_measurement_theta_min      3.7938
_cell_volume                     1075.9(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_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       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11760
_diffrn_reflns_theta_full        27.337
_diffrn_reflns_theta_max         28.182
_diffrn_reflns_theta_min         3.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       5.9(12)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.000896
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.112E+05 -0.150E+05 0.133E+05 -0.470E+04 0.228E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0486
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0486
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3977
_reflns_number_total             5201
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.401(13)
_oxford_structure_analysis_title 'x0347 in P -1'
_cod_data_source_file            ic800572g-file002_8.cif
_cod_data_source_block           x0347_compound-8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1075.9(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305597
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mo1 Mo 0.13385(3) -0.10502(3) 0.77420(2) 0.0065 1.0000 Uani . . . . . .
Mo2 Mo 0.33032(3) 0.15209(3) 0.73928(2) 0.0068 1.0000 Uani . . . . . .
Mo3 Mo 0.17770(3) 0.28043(3) 0.55457(2) 0.0059 1.0000 Uani . . . . . .
Mo4 Mo -0.05696(3) 0.05731(3) 0.62902(2) 0.0052 1.0000 Uani . . . . . .
F1 F -0.0527(2) -0.1129(2) 0.82340(19) 0.0128 1.0000 Uani . . . . . .
O1 O 0.1238(3) -0.2813(3) 0.7310(2) 0.0129 1.0000 Uani . . . . . .
O2 O 0.2304(3) -0.0192(3) 0.9320(2) 0.0144 1.0000 Uani . . . . . .
O3 O 0.2799(3) -0.0502(2) 0.7092(2) 0.0089 1.0000 Uani . . . . . .
O4 O 0.1089(2) 0.1017(2) 0.7705(2) 0.0071 1.0000 Uani . . . . . .
O5 O -0.0308(3) -0.1466(2) 0.6044(2) 0.0082 1.0000 Uani . . . . . .
O6 O 0.4254(3) 0.2312(3) 0.8960(2) 0.0126 1.0000 Uani . . . . . .
O7 O 0.4679(3) 0.1430(3) 0.6700(2) 0.0118 1.0000 Uani . . . . . .
O8 O 0.2783(2) 0.3136(2) 0.7253(2) 0.0082 1.0000 Uani . . . . . .
O9 O 0.1499(2) 0.0657(2) 0.5495(2) 0.0066 1.0000 Uani . . . . . .
O10 O 0.3310(3) 0.2998(3) 0.5077(2) 0.0111 1.0000 Uani . . . . . .
O11 O 0.1325(3) 0.4358(2) 0.5785(2) 0.0102 1.0000 Uani . . . . . .
O12 O -0.0241(3) 0.2238(2) 0.6221(2) 0.0087 1.0000 Uani . . . . . .
O13 O -0.2019(3) 0.0474(3) 0.6848(2) 0.0109 1.0000 Uani . . . . . .
O14 O 0.4744(3) 0.8558(3) 1.5642(2) 0.0142 1.0000 Uani . . . . . .
O15 O 0.2191(3) 0.5733(3) 0.8761(3) 0.0223 1.0000 Uani . . . . . .
O16 O -0.2869(3) 0.1766(3) 0.8996(2) 0.0175 1.0000 Uani . . . . . .
N1 N 0.2855(3) 0.4090(3) 1.1993(3) 0.0113 1.0000 Uani . . . . . .
N2 N 0.0162(3) 0.2102(3) 0.9835(3) 0.0115 1.0000 Uani . . . . . .
N3 N 0.3512(3) 0.1435(3) 1.2102(3) 0.0152 1.0000 Uani . . . . . .
N4 N 0.2047(3) 0.6416(3) 1.4826(3) 0.0104 1.0000 Uani . . . . . .
C1 C 0.2530(4) 0.4082(4) 1.0745(3) 0.0144 1.0000 Uani . . . . . .
C2 C 0.0859(4) 0.3615(4) 1.0085(3) 0.0135 1.0000 Uani . . . . . .
C3 C 0.4354(4) 0.3979(4) 1.2437(3) 0.0141 1.0000 Uani . . . . . .
C4 C 0.4457(4) 0.2482(4) 1.1808(3) 0.0142 1.0000 Uani . . . . . .
C5 C 0.2694(4) 0.5400(4) 1.2887(3) 0.0125 1.0000 Uani . . . . . .
C6 C 0.2272(4) 0.5138(3) 1.3925(3) 0.0119 1.0000 Uani . . . . . .
H1 H 0.5360 0.8432 1.5078 0.0168 1.0000 Uiso R . . . . .
H2 H 0.4569 0.9508 1.5859 0.0168 1.0000 Uiso R . . . . .
H3 H 0.1851 0.6039 0.8085 0.0284 1.0000 Uiso R . . . . .
H4 H 0.2481 0.4848 0.8413 0.0284 1.0000 Uiso R . . . . .
H5 H -0.3174 0.2644 0.9103 0.0207 1.0000 Uiso R . . . . .
H6 H -0.3148 0.1239 0.8067 0.0207 1.0000 Uiso R . . . . .
H7 H 0.2977 0.3430 1.0257 0.0168 1.0000 Uiso R . . . . .
H8 H 0.2960 0.5045 1.0848 0.0173 1.0000 Uiso R . . . . .
H9 H 0.0404 0.4224 1.0594 0.0160 1.0000 Uiso R . . . . .
H10 H 0.0679 0.3686 0.9295 0.0160 1.0000 Uiso R . . . . .
H11 H 0.0349 0.2019 1.0646 0.0136 1.0000 Uiso R . . . . .
H12 H 0.0606 0.1461 0.9289 0.0136 1.0000 Uiso R . . . . .
H13 H -0.0933 0.1816 0.9405 0.0136 1.0000 Uiso R . . . . .
H14 H 0.5046 0.4629 1.2269 0.0142 1.0000 Uiso R . . . . .
H15 H 0.4633 0.4266 1.3335 0.0138 1.0000 Uiso R . . . . .
H16 H 0.5477 0.2492 1.2108 0.0165 1.0000 Uiso R . . . . .
H17 H 0.4152 0.2170 1.0906 0.0158 1.0000 Uiso R . . . . .
H18 H 0.2450 0.1405 1.1806 0.0184 1.0000 Uiso R . . . . .
H19 H 0.3845 0.1739 1.3027 0.0184 1.0000 Uiso R . . . . .
H20 H 0.3606 0.0464 1.1670 0.0184 1.0000 Uiso R . . . . .
H21 H 0.1910 0.5666 1.2449 0.0149 1.0000 Uiso R . . . . .
H22 H 0.3608 0.6175 1.3227 0.0149 1.0000 Uiso R . . . . .
H23 H 0.1357 0.4362 1.3545 0.0150 1.0000 Uiso R . . . . .
H24 H 0.3035 0.4855 1.4352 0.0153 1.0000 Uiso R . . . . .
H25 H 0.1771 0.6204 1.5496 0.0141 1.0000 Uiso R . . . . .
H26 H 0.2987 0.7231 1.5211 0.0141 1.0000 Uiso R . . . . .
H27 H 0.1232 0.6676 1.4371 0.0141 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo2 . Mo1 . Mo4 . 63.69(3) yes
Mo2 . Mo1 . F1 . 127.67(6) yes
Mo4 . Mo1 . F1 . 74.71(6) yes
Mo2 . Mo1 . O1 . 133.82(8) yes
Mo4 . Mo1 . O1 . 131.68(9) yes
F1 . Mo1 . O1 . 97.34(11) yes
Mo2 . Mo1 . O2 . 89.00(9) yes
Mo4 . Mo1 . O2 . 120.78(9) yes
F1 . Mo1 . O2 . 86.11(11) yes
O1 . Mo1 . O2 . 105.68(12) yes
Mo2 . Mo1 . O3 . 33.80(7) yes
Mo4 . Mo1 . O3 . 84.42(7) yes
F1 . Mo1 . O3 . 158.62(9) yes
O1 . Mo1 . O3 . 100.02(11) yes
O2 . Mo1 . O3 . 101.01(12) yes
Mo2 . Mo1 . O4 . 44.53(6) yes
Mo4 . Mo1 . O4 . 32.26(6) yes
F1 . Mo1 . O4 . 83.50(8) yes
O1 . Mo1 . O4 . 163.04(10) yes
O2 . Mo1 . O4 . 91.28(11) yes
Mo2 . Mo1 . O5 . 86.96(7) yes
Mo4 . Mo1 . O5 . 37.76(6) yes
F1 . Mo1 . O5 . 77.89(9) yes
O1 . Mo1 . O5 . 93.97(11) yes
O2 . Mo1 . O5 . 156.12(11) yes
O3 . Mo1 . O4 . 76.26(9) yes
O3 . Mo1 . O5 . 88.51(10) yes
O4 . Mo1 . O5 . 69.57(9) yes
Mo1 . Mo2 . Mo3 . 120.86(3) yes
Mo1 . Mo2 . O3 . 31.92(7) yes
Mo3 . Mo2 . O3 . 126.27(7) yes
Mo1 . Mo2 . O4 . 44.38(6) yes
Mo3 . Mo2 . O4 . 86.82(6) yes
O3 . Mo2 . O4 . 74.32(9) yes
Mo1 . Mo2 . O6 . 89.20(9) yes
Mo3 . Mo2 . O6 . 131.15(9) yes
O3 . Mo2 . O6 . 100.00(11) yes
O4 . Mo2 . O6 . 92.21(10) yes
Mo1 . Mo2 . O7 . 126.17(8) yes
Mo3 . Mo2 . O7 . 88.44(8) yes
O3 . Mo2 . O7 . 94.30(11) yes
O4 . Mo2 . O7 . 161.46(10) yes
O6 . Mo2 . O7 . 104.34(12) yes
Mo1 . Mo2 . O8 . 128.24(7) yes
Mo3 . Mo2 . O8 . 33.17(7) yes
O3 . Mo2 . O8 . 152.13(10) yes
O4 . Mo2 . O8 . 84.02(9) yes
O6 . Mo2 . O8 . 98.13(11) yes
Mo1 . Mo2 . O9 . 85.36(7) yes
Mo3 . Mo2 . O9 . 42.82(6) yes
O3 . Mo2 . O9 . 83.46(9) yes
O4 . Mo2 . O9 . 73.06(8) yes
O6 . Mo2 . O9 . 163.49(10) yes
O7 . Mo2 . O8 . 101.51(11) yes
O7 . Mo2 . O9 . 91.41(10) yes
O8 . Mo2 . O9 . 73.44(9) yes
Mo2 . Mo3 . O5 2_556 117.58(7) yes
Mo2 . Mo3 . Mo4 . 62.52(2) yes
O5 2_556 Mo3 . Mo4 . 75.69(7) yes
Mo2 . Mo3 . O8 . 32.75(7) yes
O5 2_556 Mo3 . O8 . 145.62(10) yes
Mo4 . Mo3 . O8 . 72.87(7) yes
Mo2 . Mo3 . O9 . 44.58(6) yes
O5 2_556 Mo3 . O9 . 73.06(9) yes
Mo4 . Mo3 . O9 . 43.90(6) yes
O8 . Mo3 . O9 . 74.74(9) yes
Mo2 . Mo3 . O10 . 90.53(8) yes
O5 2_556 Mo3 . O10 . 99.13(11) yes
Mo4 . Mo3 . O10 . 143.75(8) yes
O8 . Mo3 . O10 . 97.98(11) yes
O9 . Mo3 . O10 . 99.97(10) yes
Mo2 . Mo3 . O11 . 134.04(8) yes
O5 2_556 Mo3 . O11 . 102.47(11) yes
Mo4 . Mo3 . O11 . 111.03(8) yes
O8 . Mo3 . O11 . 101.50(11) yes
O9 . Mo3 . O11 . 154.90(10) yes
Mo2 . Mo3 . O12 . 82.10(6) yes
O5 2_556 Mo3 . O12 . 80.39(9) yes
Mo4 . Mo3 . O12 . 27.66(6) yes
O8 . Mo3 . O12 . 78.28(9) yes
O9 . Mo3 . O12 . 71.53(8) yes
O10 . Mo3 . O11 . 105.14(11) yes
O10 . Mo3 . O12 . 171.31(10) yes
O11 . Mo3 . O12 . 83.38(10) yes
Mo1 . Mo4 . Mo4 2_556 94.52(2) yes
Mo1 . Mo4 . Mo3 . 110.74(2) yes
Mo4 2_556 Mo4 . Mo3 . 55.77(2) yes
Mo1 . Mo4 . O9 2_556 110.77(7) yes
Mo4 2_556 Mo4 . O9 2_556 43.13(7) yes
Mo3 . Mo4 . O9 2_556 88.19(7) yes
Mo1 . Mo4 . O4 . 39.40(7) yes
Mo4 2_556 Mo4 . O4 . 106.71(7) yes
Mo3 . Mo4 . O4 . 86.65(8) yes
O9 2_556 Mo4 . O4 . 143.01(10) yes
Mo1 . Mo4 . O5 . 37.69(6) yes
Mo4 2_556 Mo4 . O5 . 74.26(6) yes
Mo3 . Mo4 . O5 . 119.52(6) yes
O9 2_556 Mo4 . O5 . 74.35(9) yes
O4 . Mo4 . O5 . 76.57(10) yes
Mo1 . Mo4 . O9 . 80.02(6) yes
Mo4 2_556 Mo4 . O9 . 33.36(5) yes
Mo3 . Mo4 . O9 . 39.24(5) yes
O9 2_556 Mo4 . O9 . 76.49(10) yes
O4 . Mo4 . O9 . 76.50(9) yes
Mo1 . Mo4 . O12 . 137.33(8) yes
Mo4 2_556 Mo4 . O12 . 86.00(8) yes
Mo3 . Mo4 . O12 . 38.19(7) yes
O9 2_556 Mo4 . O12 . 98.51(10) yes
O4 . Mo4 . O12 . 99.74(11) yes
Mo1 . Mo4 . O13 . 98.79(8) yes
Mo4 2_556 Mo4 . O13 . 146.38(8) yes
Mo3 . Mo4 . O13 . 142.18(8) yes
O9 2_556 Mo4 . O13 . 103.27(11) yes
O4 . Mo4 . O13 . 103.10(11) yes
O5 . Mo4 . O9 . 80.28(8) yes
O5 . Mo4 . O12 . 157.61(9) yes
O9 . Mo4 . O12 . 77.40(9) yes
O5 . Mo4 . O13 . 98.29(10) yes
O9 . Mo4 . O13 . 178.57(10) yes
O12 . Mo4 . O13 . 104.03(11) yes
Mo2 . O3 . Mo1 . 114.28(11) yes
Mo2 . O4 . Mo1 . 91.09(8) yes
Mo2 . O4 . Mo4 . 113.51(10) yes
Mo1 . O4 . Mo4 . 108.34(10) yes
Mo4 . O5 . Mo1 . 104.55(10) yes
Mo4 . O5 . Mo3 2_556 105.17(11) yes
Mo1 . O5 . Mo3 2_556 149.99(13) yes
Mo3 . O8 . Mo2 . 114.09(11) yes
Mo2 . O9 . Mo4 . 95.76(8) yes
Mo2 . O9 . Mo3 . 92.61(9) yes
Mo4 . O9 . Mo3 . 96.86(9) yes
Mo2 . O9 . Mo4 2_556 154.14(12) yes
Mo4 . O9 . Mo4 2_556 103.51(10) yes
Mo3 . O9 . Mo4 2_556 101.91(10) yes
Mo3 . O12 . Mo4 . 114.14(11) yes
C1 . N1 . C3 . 111.5(3) yes
C1 . N1 . C5 . 109.6(3) yes
C3 . N1 . C5 . 110.6(3) yes
N1 . C1 . C2 . 110.8(3) yes
C1 . C2 . N2 . 110.7(3) yes
N1 . C3 . C4 . 113.3(3) yes
C3 . C4 . N3 . 112.0(3) yes
N1 . C5 . C6 . 110.2(3) yes
C5 . C6 . N4 . 112.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . Mo2 . 3.2306(9) yes
Mo1 . Mo4 . 3.3796(8) yes
Mo1 . F1 . 2.030(2) yes
Mo1 . O1 . 1.716(2) yes
Mo1 . O2 . 1.718(3) yes
Mo1 . O3 . 1.874(2) yes
Mo1 . O4 . 2.260(2) yes
Mo1 . O5 . 2.135(2) yes
Mo2 . Mo3 . 3.2479(7) yes
Mo2 . O3 . 1.972(2) yes
Mo2 . O4 . 2.266(2) yes
Mo2 . O6 . 1.705(2) yes
Mo2 . O7 . 1.736(2) yes
Mo2 . O8 . 1.924(2) yes
Mo2 . O9 . 2.282(2) yes
Mo3 . O5 2_556 1.929(2) yes
Mo3 . Mo4 . 3.4680(9) yes
Mo3 . O8 . 1.946(2) yes
Mo3 . O9 . 2.210(2) yes
Mo3 . O10 . 1.715(2) yes
Mo3 . O11 . 1.720(2) yes
Mo3 . O12 . 2.350(2) yes
Mo4 . Mo4 2_556 3.4446(8) yes
Mo4 . O9 2_556 1.948(2) yes
Mo4 . O4 . 1.900(2) yes
Mo4 . O5 . 2.138(2) yes
Mo4 . O9 . 2.422(2) yes
Mo4 . O12 . 1.764(2) yes
Mo4 . O13 . 1.699(2) yes
O14 . H1 . 1.000 no
O14 . H2 . 1.000 no
O15 . H3 . 1.000 no
O15 . H4 . 1.000 no
O16 . H5 . 1.000 no
O16 . H6 . 1.000 no
N1 . C1 . 1.474(4) yes
N1 . C3 . 1.474(4) yes
N1 . C5 . 1.476(4) yes
N2 . C2 . 1.497(4) yes
N2 . H11 . 1.000 no
N2 . H12 . 1.000 no
N2 . H13 . 1.000 no
N3 . C4 . 1.500(4) yes
N3 . H18 . 1.000 no
N3 . H19 . 1.000 no
N3 . H20 . 1.000 no
N4 . C6 . 1.487(4) yes
N4 . H25 . 1.000 no
N4 . H26 . 1.000 no
N4 . H27 . 1.000 no
C1 . C2 . 1.523(5) yes
C1 . H7 . 0.974 no
C1 . H8 . 0.972 no
C2 . H9 . 0.968 no
C2 . H10 . 0.968 no
C3 . C4 . 1.520(5) yes
C3 . H14 . 0.977 no
C3 . H15 . 0.973 no
C4 . H16 . 0.969 no
C4 . H17 . 0.973 no
C5 . C6 . 1.513(4) yes
C5 . H21 . 0.973 no
C5 . H22 . 0.967 no
C6 . H23 . 0.964 no
C6 . H24 . 0.963 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O14 . H1 . O10 2_667 122 1.00 2.15 2.818(2) yes
O14 . H2 . O7 1_566 163 1.00 1.88 2.851(2) yes
O15 . H3 . O1 1_565 159 1.00 1.89 2.849(2) yes
O15 . H4 . O8 . 163 1.00 1.97 2.938(2) yes
O16 . H6 . O13 . 135 1.00 2.06 2.859(2) yes
N2 . H12 . O4 . 142 1.00 2.00 2.851(2) yes
N2 . H13 . O16 . 164 1.00 1.81 2.788(2) yes
N3 . H19 . O14 2_668 140 1.00 2.03 2.868(2) yes
N3 . H20 . O16 2_557 152 1.00 2.10 3.020(2) yes
N4 . H25 . O11 1_556 133 1.00 2.09 2.871(2) yes
N4 . H26 . O14 . 170 1.00 1.81 2.801(2) yes
N4 . H27 . O12 2_567 160 1.00 1.86 2.823(2) yes
