#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103671.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_4103671
loop_
_publ_author_name
'Jian-Rong Li'
'Andrey A. Yakovenko'
'Weigang Lu'
'Daren J. Timmons'
'Wenjuan Zhuang'
'Daqiang Yuan'
'Hong-Cai Zhou'
_publ_contact_author
; 
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on
 Quadruply Bonded Mo-Mo Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17599
_journal_page_last               17610
_journal_paper_doi               10.1021/ja1080794
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C264 H240 Mo24 N24 O144, 8(C6 H12 N2 O)'
_chemical_formula_sum            'C312 H336 Mo24 N40 O152'
_chemical_formula_weight         9380.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.651(8)
_cell_length_b                   31.651(8)
_cell_length_c                   32.246(16)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.3624
_cell_measurement_theta_min      2.2153
_cell_volume                     32304(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_sigmaI/netI    0.1594
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.9058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0000063(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         16056
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+130.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                8139
_reflns_number_total             16056
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_11.cif
_cod_data_source_block           4B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        32305(20)
_cod_database_code               4103671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.078654(18) 0.226114(19) 0.233342(19) 0.02928(16) Uani 1 1 d .
Mo2 Mo 0.063774(18) 0.182347(19) 0.186074(19) 0.02997(16) Uani 1 1 d D
Mo3 Mo -0.14828(3) 0.30346(3) 0.0000 0.0285(2) Uani 1 2 d S
Mo4 Mo -0.11957(3) 0.24337(3) 0.0000 0.0299(2) Uani 1 2 d SD
O1 O 0.04517(13) 0.27381(13) 0.20204(14) 0.0317(11) Uani 1 1 d .
O2 O 0.02935(14) 0.22720(14) 0.15276(14) 0.0324(11) Uani 1 1 d .
O3 O -0.10712(14) 0.32546(14) 0.04588(14) 0.0356(12) Uani 1 1 d .
O4 O -0.07674(13) 0.26136(13) 0.04688(14) 0.0301(11) Uani 1 1 d .
O5 O 0.28422(13) 0.19201(14) 0.04561(14) 0.0319(11) Uani 1 1 d .
O6 O 0.22144(13) 0.16053(14) 0.04595(14) 0.0330(11) Uani 1 1 d .
O7 O 0.13342(14) 0.24537(13) 0.20141(13) 0.0295(11) Uani 1 1 d .
O8 O 0.11790(14) 0.19883(14) 0.15244(14) 0.0312(11) Uani 1 1 d .
O9 O 0.11255(13) 0.18042(14) 0.26622(15) 0.0340(11) Uani 1 1 d .
O10 O 0.09772(14) 0.13428(14) 0.21630(14) 0.0325(11) Uani 1 1 d .
O11 O 0.20955(13) -0.02350(13) 0.26663(14) 0.0306(11) Uani 1 1 d .
O12 O 0.16359(14) -0.00832(14) 0.21650(14) 0.0338(11) Uani 1 1 d .
O13 O -0.0224(3) 0.4091(2) 0.1482(3) 0.129(4) Uani 1 1 d .
H13B H -0.0048 0.4127 0.1673 0.194 Uiso 1 1 calc R
O14 O 0.26771(15) 0.31455(16) 0.14198(18) 0.0540(15) Uani 1 1 d .
H14A H 0.2567 0.3291 0.1609 0.081 Uiso 1 1 calc R
O15 O 0.1899(2) 0.0911(2) 0.37282(19) 0.091(2) Uani 1 1 d .
H15B H 0.2020 0.1146 0.3750 0.136 Uiso 1 1 calc R
C1 C 0.0277(2) 0.2642(2) 0.1671(2) 0.0288(16) Uani 1 1 d .
C2 C 0.0021(2) 0.2971(2) 0.1456(2) 0.0357(18) Uani 1 1 d .
C3 C 0.0038(2) 0.3386(2) 0.1574(3) 0.057(3) Uani 1 1 d .
H3A H 0.0221 0.3475 0.1790 0.068 Uiso 1 1 calc R
C4 C -0.0226(3) 0.3680(3) 0.1367(3) 0.077(3) Uani 1 1 d .
C5 C -0.0493(3) 0.3553(3) 0.1062(3) 0.067(3) Uani 1 1 d .
H5A H -0.0679 0.3750 0.0935 0.080 Uiso 1 1 calc R
C6 C -0.0493(2) 0.3125(2) 0.0932(2) 0.0386(18) Uani 1 1 d .
C7 C -0.0236(2) 0.2842(2) 0.1123(2) 0.0339(17) Uani 1 1 d .
H7A H -0.0229 0.2556 0.1031 0.041 Uiso 1 1 calc R
C8 C -0.0786(2) 0.2992(2) 0.0598(2) 0.0325(17) Uani 1 1 d .
C9 C 0.2471(2) 0.1890(2) 0.0597(2) 0.0307(16) Uani 1 1 d .
C10 C 0.2317(2) 0.2193(2) 0.0912(2) 0.0316(16) Uani 1 1 d .
C11 C 0.2561(2) 0.2546(2) 0.1022(2) 0.0416(19) Uani 1 1 d .
H11A H 0.2820 0.2601 0.0883 0.050 Uiso 1 1 calc R
C12 C 0.2423(2) 0.2812(2) 0.1332(2) 0.0380(18) Uani 1 1 d .
C13 C 0.2053(2) 0.2728(2) 0.1548(2) 0.0367(18) Uani 1 1 d .
H13A H 0.1963 0.2908 0.1766 0.044 Uiso 1 1 calc R
C14 C 0.1814(2) 0.2376(2) 0.1438(2) 0.0368(18) Uani 1 1 d .
C15 C 0.1935(2) 0.2112(2) 0.1112(2) 0.0333(17) Uani 1 1 d .
H15A H 0.1761 0.1882 0.1029 0.040 Uiso 1 1 calc R
C16 C 0.1415(2) 0.2275(2) 0.1668(2) 0.0290(16) Uani 1 1 d .
C17 C 0.1156(2) 0.1430(2) 0.2506(2) 0.0282(16) Uani 1 1 d .
C18 C 0.1399(2) 0.1099(2) 0.2730(2) 0.0346(17) Uani 1 1 d .
C19 C 0.1541(2) 0.1164(2) 0.3129(2) 0.046(2) Uani 1 1 d .
H19A H 0.1479 0.1422 0.3268 0.055 Uiso 1 1 calc R
C20 C 0.1773(3) 0.0852(2) 0.3330(3) 0.056(2) Uani 1 1 d .
C21 C 0.1866(2) 0.0481(2) 0.3126(2) 0.046(2) Uani 1 1 d .
H21A H 0.2032 0.0270 0.3258 0.055 Uiso 1 1 calc R
C22 C 0.1713(2) 0.0417(2) 0.2721(2) 0.0332(17) Uani 1 1 d .
C23 C 0.1476(2) 0.0712(2) 0.2525(2) 0.0300(16) Uani 1 1 d .
H23A H 0.1363 0.0660 0.2257 0.036 Uiso 1 1 calc R
C24 C 0.1813(2) 0.0008(2) 0.2514(2) 0.0306(16) Uani 1 1 d .
O16 O 0.09075(15) 0.2766(2) 0.28744(15) 0.1133(12) Uani 1 1 d D
N1 N 0.06562(11) 0.3088(2) 0.34518(16) 0.1133(12) Uani 1 1 d D
N2 N 0.13765(11) 0.3002(2) 0.33527(16) 0.1133(12) Uani 1 1 d D
C25 C 0.09788(11) 0.29492(14) 0.32215(12) 0.1133(12) Uani 1 1 d D
C26 C 0.14703(14) 0.3134(3) 0.37732(16) 0.1133(12) Uani 1 1 d D
H26A H 0.1749 0.3277 0.3781 0.136 Uiso 1 1 calc R
H26B H 0.1483 0.2884 0.3957 0.136 Uiso 1 1 calc R
C27 C 0.11363(17) 0.3429(2) 0.3921(2) 0.1133(12) Uani 1 1 d D
H27A H 0.1144 0.3693 0.3756 0.136 Uiso 1 1 calc R
H27B H 0.1187 0.3503 0.4215 0.136 Uiso 1 1 calc R
C28 C 0.07150(15) 0.3225(3) 0.38770(15) 0.1133(12) Uani 1 1 d D
H28A H 0.0696 0.2979 0.4066 0.136 Uiso 1 1 calc R
H28B H 0.0490 0.3428 0.3954 0.136 Uiso 1 1 calc R
C29 C 0.02205(11) 0.3003(4) 0.3319(2) 0.1133(12) Uani 1 1 d D
H29A H 0.0221 0.2908 0.3029 0.170 Uiso 1 1 calc R
H29B H 0.0052 0.3261 0.3344 0.170 Uiso 1 1 calc R
H29C H 0.0098 0.2782 0.3495 0.170 Uiso 1 1 calc R
C30 C 0.17249(13) 0.2811(3) 0.3116(2) 0.1133(12) Uani 1 1 d D
H30A H 0.1623 0.2728 0.2841 0.170 Uiso 1 1 calc R
H30B H 0.1830 0.2561 0.3263 0.170 Uiso 1 1 calc R
H30C H 0.1954 0.3017 0.3087 0.170 Uiso 1 1 calc R
O18 O -0.1789(2) 0.3738(2) 0.0000 0.154(2) Uani 1 2 d SD
N3 N -0.24206(19) 0.4076(2) 0.0000 0.154(2) Uani 1 2 d SD
N4 N -0.1795(2) 0.44544(19) 0.0000 0.154(2) Uani 1 2 d SD
C31 C -0.19980(19) 0.40840(17) 0.0000 0.154(2) Uani 1 2 d SD
C32 C -0.2011(3) 0.48481(19) 0.0085(5) 0.154(2) Uani 0.50 1 d PD
H32A H -0.1864 0.5082 0.0000 0.185 Uiso 1 2 d SR
H32B H -0.2019 0.4889 0.0380 0.185 Uiso 0.50 1 d PR
C33 C -0.2449(3) 0.4828(2) -0.0085(7) 0.154(2) Uani 0.50 1 d PD
H33A H -0.2442 0.4817 -0.0382 0.185 Uiso 0.50 1 d PR
H33B H -0.2601 0.5077 0.0000 0.185 Uiso 1 2 d SR
C34 C -0.2668(2) 0.4450(3) 0.0087(5) 0.154(2) Uani 0.50 1 d PD
H34A H -0.2701 0.4475 0.0382 0.185 Uiso 0.50 1 d PR
H34B H -0.2944 0.4425 0.0000 0.185 Uiso 1 2 d SR
C35 C -0.2643(3) 0.3669(3) 0.0000 0.154(2) Uani 1 2 d SD
H35A H -0.2445 0.3443 -0.0069 0.231 Uiso 0.50 1 calc PR
H35B H -0.2871 0.3676 -0.0206 0.231 Uiso 0.50 1 calc PR
H35C H -0.2764 0.3618 0.0275 0.231 Uiso 0.50 1 calc PR
C36 C -0.1331(2) 0.4463(3) 0.0000 0.154(2) Uani 1 2 d SD
H36A H -0.1223 0.4182 -0.0069 0.231 Uiso 0.50 1 calc PR
H36B H -0.1230 0.4546 0.0275 0.231 Uiso 0.50 1 calc PR
H36C H -0.1232 0.4668 -0.0206 0.231 Uiso 0.50 1 calc PR
O17 O 0.0464(2) 0.1328(2) 0.1323(2) 0.1133(12) Uani 1 1 d D
O19 O -0.0880(4) 0.17444(19) 0.0000 0.154(2) Uani 1 2 d SD
O20 O 0.26649(17) 0.13946(17) 0.29831(18) 0.0534(15) Uani 1 1 d .
N5 N 0.2694(2) 0.0925(2) 0.2447(2) 0.0558(19) Uani 1 1 d .
N6 N 0.2382(2) 0.1577(2) 0.2364(2) 0.0525(18) Uani 1 1 d .
C37 C 0.2581(3) 0.1305(2) 0.2621(2) 0.0421(19) Uani 1 1 d .
C38 C 0.2602(3) 0.0792(3) 0.2033(3) 0.068(3) Uani 1 1 d .
H38A H 0.2344 0.0616 0.2034 0.082 Uiso 1 1 calc R
H38B H 0.2838 0.0617 0.1928 0.082 Uiso 1 1 calc R
C39 C 0.2538(4) 0.1158(3) 0.1749(3) 0.083(3) Uani 1 1 d .
H39A H 0.2810 0.1303 0.1698 0.100 Uiso 1 1 calc R
H39B H 0.2424 0.1059 0.1479 0.100 Uiso 1 1 calc R
C40 C 0.2234(3) 0.1450(3) 0.1949(3) 0.066(3) Uani 1 1 d .
H40A H 0.2200 0.1705 0.1774 0.079 Uiso 1 1 calc R
H40B H 0.1956 0.1311 0.1973 0.079 Uiso 1 1 calc R
C41 C 0.2861(3) 0.0604(3) 0.2733(3) 0.078(3) Uani 1 1 d .
H41A H 0.2912 0.0733 0.3005 0.116 Uiso 1 1 calc R
H41B H 0.3127 0.0491 0.2624 0.116 Uiso 1 1 calc R
H41C H 0.2655 0.0374 0.2762 0.116 Uiso 1 1 calc R
C42 C 0.2220(3) 0.1969(2) 0.2526(3) 0.058(2) Uani 1 1 d .
H42A H 0.2340 0.2020 0.2801 0.087 Uiso 1 1 calc R
H42B H 0.1911 0.1952 0.2547 0.087 Uiso 1 1 calc R
H42C H 0.2298 0.2201 0.2339 0.087 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 0.0033 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'
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'
Mo Mo -1.6832 0.6857 '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
O9 Mo1 O1 177.78(17) . .
O9 Mo1 O7 91.47(17) . .
O1 Mo1 O7 88.41(17) . .
O9 Mo1 Mo2 91.52(13) . .
O1 Mo1 Mo2 90.69(12) . .
O7 Mo1 Mo2 91.17(12) . .
O9 Mo1 O11 89.70(17) . 3
O1 Mo1 O11 90.33(17) . 3
O7 Mo1 O11 177.39(16) . 3
Mo2 Mo1 O11 91.12(12) . 3
O9 Mo1 O16 90.6(2) . .
O1 Mo1 O16 87.2(2) . .
O7 Mo1 O16 91.81(18) . .
Mo2 Mo1 O16 176.31(12) . .
O11 Mo1 O16 85.85(18) 3 .
O2 Mo2 O8 89.48(17) . .
O2 Mo2 O12 89.80(17) . 3
O8 Mo2 O12 176.37(17) . 3
O2 Mo2 O10 176.10(17) . .
O8 Mo2 O10 90.14(17) . .
O12 Mo2 O10 90.34(18) 3 .
O2 Mo2 Mo1 92.39(12) . .
O8 Mo2 Mo1 91.60(12) . .
O12 Mo2 Mo1 91.98(12) 3 .
O10 Mo2 Mo1 91.50(12) . .
O2 Mo2 O17 87.3(2) . .
O8 Mo2 O17 88.6(2) . .
O12 Mo2 O17 87.8(2) 3 .
O10 Mo2 O17 88.8(2) . .
Mo1 Mo2 O17 179.6(2) . .
O3 Mo3 O3 90.1(3) 10 .
O3 Mo3 Mo4 91.82(12) 10 .
O3 Mo3 Mo4 91.83(12) . .
O3 Mo3 O5 90.67(18) 10 12
O3 Mo3 O5 176.77(17) . 12
Mo4 Mo3 O5 91.28(11) . 12
O3 Mo3 O5 176.78(17) 10 3
O3 Mo3 O5 90.67(18) . 3
Mo4 Mo3 O5 91.28(11) . 3
O5 Mo3 O5 88.4(3) 12 3
O3 Mo3 O18 86.75(18) 10 .
O3 Mo3 O18 86.74(18) . .
Mo4 Mo3 O18 178.0(2) . .
O5 Mo3 O18 90.17(18) 12 .
O5 Mo3 O18 90.17(18) 3 .
O6 Mo4 O6 90.4(2) 12 3
O6 Mo4 Mo3 91.86(12) 12 .
O6 Mo4 Mo3 91.86(12) 3 .
O6 Mo4 O4 176.18(17) 12 .
O6 Mo4 O4 88.87(17) 3 .
Mo3 Mo4 O4 91.92(11) . .
O6 Mo4 O4 88.87(17) 12 10
O6 Mo4 O4 176.18(17) 3 10
Mo3 Mo4 O4 91.92(11) . 10
O4 Mo4 O4 91.6(2) . 10
O6 Mo4 O19 87.5(3) 12 .
O6 Mo4 O19 87.5(3) 3 .
Mo3 Mo4 O19 179.1(3) . .
O4 Mo4 O19 88.7(3) . .
O4 Mo4 O19 88.7(3) 10 .
C1 O1 Mo1 117.7(4) . .
C1 O2 Mo2 117.7(4) . .
C8 O3 Mo3 117.4(4) . .
C8 O4 Mo4 117.3(4) . .
C9 O5 Mo3 117.9(4) . 11
C9 O6 Mo4 117.9(4) . 11
C16 O7 Mo1 117.7(4) . .
C16 O8 Mo2 118.2(4) . .
C17 O9 Mo1 118.5(4) . .
C17 O10 Mo2 118.3(4) . .
C24 O11 Mo1 118.4(4) . 4
C24 O12 Mo2 118.1(4) . 4
C4 O13 H13B 109.5 . .
C12 O14 H14A 109.5 . .
C20 O15 H15B 109.5 . .
O2 C1 O1 121.5(6) . .
O2 C1 C2 120.1(6) . .
O1 C1 C2 118.2(6) . .
C3 C2 C7 120.9(7) . .
C3 C2 C1 121.3(6) . .
C7 C2 C1 117.8(6) . .
C2 C3 C4 118.3(7) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
O13 C4 C5 119.2(8) . .
O13 C4 C3 119.8(8) . .
C5 C4 C3 120.9(8) . .
C4 C5 C6 119.8(8) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C7 C6 C5 119.8(7) . .
C7 C6 C8 121.2(6) . .
C5 C6 C8 119.0(7) . .
C6 C7 C2 120.0(7) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O4 C8 O3 121.4(6) . .
O4 C8 C6 118.4(6) . .
O3 C8 C6 120.1(6) . .
O5 C9 O6 121.0(6) . .
O5 C9 C10 120.2(6) . .
O6 C9 C10 118.8(6) . .
C15 C10 C11 120.5(6) . .
C15 C10 C9 118.9(6) . .
C11 C10 C9 120.5(6) . .
C12 C11 C10 119.6(7) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
O14 C12 C11 116.1(6) . .
O14 C12 C13 123.0(6) . .
C11 C12 C13 120.9(7) . .
C12 C13 C14 119.0(7) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C13 C14 C15 121.4(7) . .
C13 C14 C16 120.1(6) . .
C15 C14 C16 118.4(6) . .
C10 C15 C14 118.4(7) . .
C10 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
O8 C16 O7 121.3(6) . .
O8 C16 C14 118.0(6) . .
O7 C16 C14 120.5(6) . .
O10 C17 O9 120.2(6) . .
O10 C17 C18 120.1(6) . .
O9 C17 C18 119.8(6) . .
C19 C18 C23 120.6(6) . .
C19 C18 C17 121.2(6) . .
C23 C18 C17 118.2(6) . .
C18 C19 C20 120.1(7) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
O15 C20 C21 120.2(7) . .
O15 C20 C19 120.0(7) . .
C21 C20 C19 119.8(7) . .
C20 C21 C22 119.3(7) . .
C20 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
C23 C22 C21 121.6(6) . .
C23 C22 C24 120.6(6) . .
C21 C22 C24 117.8(6) . .
C22 C23 C18 118.4(6) . .
C22 C23 H23A 120.8 . .
C18 C23 H23A 120.8 . .
O11 C24 O12 120.4(6) . .
O11 C24 C22 120.0(6) . .
O12 C24 C22 119.4(6) . .
C25 O16 Mo1 165.2(5) . .
C25 N1 C28 121.7(5) . .
C25 N1 C29 119.6(5) . .
C28 N1 C29 116.9(6) . .
C25 N2 C26 121.6(6) . .
C25 N2 C30 119.4(5) . .
C26 N2 C30 116.8(5) . .
O16 C25 N1 120.0(6) . .
O16 C25 N2 119.9(6) . .
N1 C25 N2 120.1(7) . .
N2 C26 C27 109.6(7) . .
N2 C26 H26A 109.8 . .
C27 C26 H26A 109.8 . .
N2 C26 H26B 109.8 . .
C27 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C26 C27 C28 109.5(7) . .
C26 C27 H27A 109.8 . .
C28 C27 H27A 109.8 . .
C26 C27 H27B 109.8 . .
C28 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
N1 C28 C27 109.5(7) . .
N1 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
N1 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 O18 Mo3 172.4(4) . .
C31 N3 C34 121.7(5) . 10
C31 N3 C34 121.7(6) . .
C31 N3 C35 119.9(6) . .
C34 N3 C35 117.2(5) 10 .
C34 N3 C35 117.2(5) . .
C31 N4 C32 121.7(6) . 10
C31 N4 C32 121.7(6) . .
C31 N4 C36 119.9(5) . .
C32 N4 C36 117.2(5) 10 .
C32 N4 C36 117.2(5) . .
O18 C31 N4 120.1(5) . .
O18 C31 N3 120.0(5) . .
N4 C31 N3 119.9(7) . .
C32 C32 C33 89.9(15) 10 10
C32 C32 N4 79.0(6) 10 .
C33 C32 N4 115.7(2) 10 .
C32 C32 C33 68.4(3) 10 .
N4 C32 C33 109.5(7) . .
C32 C32 H32A 72.6 10 .
C33 C32 H32A 123.0 10 .
N4 C32 H32A 113.4 . .
C33 C32 H32A 113.3 . .
C32 C32 H32B 172.2 10 .
C33 C32 H32B 89.1 10 .
N4 C32 H32B 108.3 . .
C33 C32 H32B 110.4 . .
H32A C32 H32B 101.6 . .
C33 C33 C34 90.3(15) 10 10
C33 C33 C32 90.1(15) 10 10
C34 C33 C32 122.8(4) 10 10
C33 C33 C32 68.4(3) 10 .
C34 C33 C32 120.3(4) 10 .
C33 C33 C34 68.2(3) 10 .
C32 C33 C34 120.2(4) 10 .
C32 C33 C34 109.32(10) . .
C33 C33 H33A 177.5 10 .
C34 C33 H33A 88.5 10 .
C32 C33 H33A 88.7 10 .
C32 C33 H33A 110.4 . .
C34 C33 H33A 110.6 . .
C33 C33 H33B 73.5 10 .
C34 C33 H33B 117.1 10 .
C32 C33 H33B 117.7 10 .
C32 C33 H33B 109.1 . .
C34 C33 H33B 108.5 . .
H33A C33 H33B 108.9 . .
C34 C34 C33 89.7(15) 10 10
C34 C34 N3 78.8(6) 10 .
C33 C34 N3 115.8(2) 10 .
C34 C34 C33 68.2(3) 10 .
N3 C34 C33 109.43(10) . .
C34 C34 H34A 172.2 10 .
C33 C34 H34A 89.4 10 .
N3 C34 H34A 108.5 . .
C33 C34 H34A 110.6 . .
C34 C34 H34B 72.3 10 .
C33 C34 H34B 123.5 10 .
N3 C34 H34B 112.4 . .
C33 C34 H34B 113.6 . .
H34A C34 H34B 102.0 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C37 N5 C38 125.8(7) . .
C37 N5 C41 116.2(7) . .
C38 N5 C41 117.2(7) . .
C37 N6 C42 119.5(7) . .
C37 N6 C40 122.2(7) . .
C42 N6 C40 116.8(7) . .
O20 C37 N6 122.5(7) . .
O20 C37 N5 122.1(7) . .
N6 C37 N5 115.3(7) . .
N5 C38 C39 112.0(7) . .
N5 C38 H38A 109.2 . .
C39 C38 H38A 109.2 . .
N5 C38 H38B 109.2 . .
C39 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C40 C39 C38 107.8(8) . .
C40 C39 H39A 110.1 . .
C38 C39 H39A 110.1 . .
C40 C39 H39B 110.1 . .
C38 C39 H39B 110.1 . .
H39A C39 H39B 108.5 . .
N6 C40 C39 111.2(8) . .
N6 C40 H40A 109.4 . .
C39 C40 H40A 109.4 . .
N6 C40 H40B 109.4 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N6 C42 H42A 109.5 . .
N6 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N6 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 2.090(5) .
Mo1 O1 2.103(4) .
Mo1 O7 2.106(5) .
Mo1 Mo2 2.1128(10) .
Mo1 O11 2.115(4) 3
Mo1 O16 2.396(4) .
Mo2 O2 2.087(5) .
Mo2 O8 2.094(5) .
Mo2 O12 2.097(5) 3
Mo2 O10 2.102(5) .
Mo2 O17 2.401(7) .
Mo3 O3 2.091(5) 10
Mo3 O3 2.091(5) .
Mo3 Mo4 2.1077(13) .
Mo3 O5 2.110(4) 12
Mo3 O5 2.110(4) 3
Mo3 O18 2.428(5) .
Mo4 O6 2.088(5) 12
Mo4 O6 2.088(5) 3
Mo4 O4 2.109(4) .
Mo4 O4 2.109(4) 10
Mo4 O19 2.400(7) .
O1 C1 1.292(7) .
O2 C1 1.259(7) .
O3 C8 1.305(7) .
O4 C8 1.269(7) .
O5 C9 1.264(7) .
O5 Mo3 2.110(4) 11
O6 C9 1.290(7) .
O6 Mo4 2.088(5) 11
O7 C16 1.276(7) .
O8 C16 1.265(7) .
O9 C17 1.292(7) .
O10 C17 1.274(7) .
O11 C24 1.276(8) .
O11 Mo1 2.115(4) 4
O12 C24 1.291(7) .
O12 Mo2 2.097(5) 4
O13 C4 1.354(9) .
O13 H13B 0.8400 .
O14 C12 1.356(8) .
O14 H14A 0.8400 .
O15 C20 1.357(9) .
O15 H15B 0.8400 .
C1 C2 1.490(9) .
C2 C3 1.371(10) .
C2 C7 1.408(9) .
C3 C4 1.418(11) .
C3 H3A 0.9500 .
C4 C5 1.357(11) .
C5 C6 1.417(10) .
C5 H5A 0.9500 .
C6 C7 1.357(9) .
C6 C8 1.485(9) .
C7 H7A 0.9500 .
C9 C10 1.481(9) .
C10 C15 1.393(9) .
C10 C11 1.404(9) .
C11 C12 1.378(9) .
C11 H11A 0.9500 .
C12 C13 1.390(9) .
C13 C14 1.391(9) .
C13 H13A 0.9500 .
C14 C15 1.397(9) .
C14 C16 1.499(9) .
C15 H15A 0.9500 .
C17 C18 1.484(9) .
C18 C19 1.379(10) .
C18 C23 1.413(9) .
C19 C20 1.389(10) .
C19 H19A 0.9500 .
C20 C21 1.380(10) .
C21 C22 1.409(9) .
C21 H21A 0.9500 .
C22 C23 1.355(9) .
C22 C24 1.490(9) .
C23 H23A 0.9500 .
O16 C25 1.281(9) .
N1 C25 1.337(6) .
N1 C28 1.450(7) .
N1 C29 1.469(6) .
N2 C25 1.338(6) .
N2 C26 1.450(8) .
N2 C30 1.470(8) .
C26 C27 1.489(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.489(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O18 C31 1.280(9) .
N3 C31 1.338(8) .
N3 C34 1.449(8) 10
N3 C34 1.449(8) .
N3 C35 1.467(9) .
N4 C31 1.338(8) .
N4 C32 1.449(7) 10
N4 C32 1.449(7) .
N4 C36 1.467(8) .
C32 C32 0.55(3) 10
C32 C33 1.386(3) 10
C32 C33 1.490(6) .
C32 H32A 0.9185 .
C32 H32B 0.9599 .
C33 C33 0.55(4) 10
C33 C34 1.384(3) 10
C33 C32 1.386(3) 10
C33 C34 1.490(5) .
C33 H33A 0.9602 .
C33 H33B 0.9632 .
C34 C34 0.56(3) 10
C34 C33 1.384(3) 10
C34 H34A 0.9598 .
C34 H34B 0.9199 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O20 C37 1.231(8) .
N5 C37 1.375(9) .
N5 C38 1.431(10) .
N5 C41 1.470(11) .
N6 C37 1.351(9) .
N6 C42 1.441(9) .
N6 C40 1.472(10) .
C38 C39 1.489(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.483(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.022 -0.026 17199 7169 ' '
