#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013570.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_7013570
loop_
_publ_author_name
'Berry, John F.'
'Cotton, F. Albert'
'Ibragimov, Sergey A.'
'Murillo, Carlos A.'
'Wang, Xiaoping'
_publ_section_title
;
 A molecular loop with interstitial channels in a chiral environment:
 exploration of the chemistry of Mo24+ species with chiral and
 non-chiral dicarboxylate anions
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4297
_journal_paper_doi               10.1039/b310151g
_journal_year                    2003
_chemical_formula_moiety         'C44 H46 Mo2 N4 O10,C6H6'
_chemical_formula_sum            'C50 H52 Mo2 N4 O10'
_chemical_formula_weight         1060.84
_chemical_name_common            (Mo2(Danif)2(m-O2CC(CH3)2OC6H4OC(CH3)2CO2),C6H6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 115.727(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.837(5)
_cell_length_b                   16.094(5)
_cell_length_c                   19.036(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.040
_cell_measurement_theta_min      4.970
_cell_volume                     4647(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius APEX'
_diffrn_measurement_method       ω-scan
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45863
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+2.7224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                8644
_reflns_number_total             10508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310151g.txt
_cod_data_source_block           cmpd4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4647(3)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7013570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.288080(13) 1.102349(11) -0.155826(11) 0.01578(6) Uani 1 1 d . . .
Mo2 Mo 1.174688(13) 1.095048(11) -0.138108(11) 0.01564(6) Uani 1 1 d . . .
O3 O 1.17604(10) 0.96178(9) -0.13976(8) 0.0184(3) Uani 1 1 d . . .
O1 O 1.37274(10) 1.08680(9) -0.03598(9) 0.0191(3) Uani 1 1 d . . .
O2 O 1.25285(10) 1.08304(9) -0.01423(9) 0.0179(3) Uani 1 1 d . . .
N3 N 1.09047(12) 1.09837(10) -0.25907(11) 0.0167(4) Uani 1 1 d . . .
O4 O 1.29747(10) 0.96939(9) -0.15897(9) 0.0191(3) Uani 1 1 d . . .
N4 N 1.21576(13) 1.10901(10) -0.27734(10) 0.0168(4) Uani 1 1 d . . .
N1 N 1.29732(12) 1.23285(11) -0.13997(10) 0.0174(4) Uani 1 1 d . . .
N2 N 1.17027(12) 1.22507(11) -0.12440(10) 0.0171(4) Uani 1 1 d . . .
C3 C 1.12864(16) 1.10534(12) -0.30710(13) 0.0183(5) Uani 1 1 d . . .
H3A H 1.0946 1.1076 -0.3608 0.022 Uiso 1 1 calc R . .
O7A O 1.39438(12) 1.16527(11) -0.46028(10) 0.0337(4) Uani 1 1 d . . .
C2 C 1.23599(15) 1.27018(14) -0.12536(12) 0.0189(5) Uani 1 1 d . . .
H2A H 1.2388 1.3271 -0.1159 0.023 Uiso 1 1 calc R . .
C4 C 1.24187(15) 0.92886(14) -0.14428(12) 0.0190(5) Uani 1 1 d . . .
C1 C 1.33519(15) 1.07621(13) 0.00847(13) 0.0186(5) Uani 1 1 d . . .
C8 C 1.36274(16) 1.36277(13) -0.16136(13) 0.0210(5) Uani 1 1 d . . .
H8A H 1.3108 1.3917 -0.1727 0.025 Uiso 1 1 calc R . .
C8A C 1.43323(17) 1.40288(14) -0.16547(14) 0.0246(5) Uani 1 1 d . . .
H8AA H 1.4285 1.4588 -0.1792 0.029 Uiso 1 1 calc R . .
C8C C 1.51119(15) 1.36040(14) -0.14929(13) 0.0224(5) Uani 1 1 d . . .
C8D C 1.51940(16) 1.27807(14) -0.12667(13) 0.0243(5) Uani 1 1 d . . .
H8DA H 1.5717 1.2494 -0.1147 0.029 Uiso 1 1 calc R . .
C8E C 1.44822(16) 1.23878(14) -0.12217(13) 0.0224(5) Uani 1 1 d . . .
H8EA H 1.4540 1.1835 -0.1064 0.027 Uiso 1 1 calc R . .
C8B C 1.36902(15) 1.27915(13) -0.14035(12) 0.0177(4) Uani 1 1 d . . .
C7 C 1.25835(15) 1.12028(13) -0.32710(13) 0.0178(5) Uani 1 1 d . . .
C7A C 1.34049(17) 1.08476(14) -0.30567(14) 0.0250(5) Uani 1 1 d . . .
H7AA H 1.3639 1.0509 -0.2617 0.030 Uiso 1 1 calc R . .
C7C C 1.38897(17) 1.09822(14) -0.34790(14) 0.0247(5) Uani 1 1 d . . .
H7CA H 1.4444 1.0744 -0.3320 0.030 Uiso 1 1 calc R . .
C7B C 1.35389(16) 1.14712(15) -0.41344(14) 0.0240(5) Uani 1 1 d . . .
C7E C 1.27148(17) 1.18286(16) -0.43553(14) 0.0287(6) Uani 1 1 d . . .
H7EA H 1.2481 1.2164 -0.4797 0.034 Uiso 1 1 calc R . .
C7D C 1.22375(16) 1.16966(15) -0.39344(13) 0.0248(5) Uani 1 1 d . . .
H7DA H 1.1684 1.1938 -0.4094 0.030 Uiso 1 1 calc R . .
O8A O 1.57523(12) 1.40517(10) -0.15929(11) 0.0311(4) Uani 1 1 d . . .
C7F C 1.48038(17) 1.13356(17) -0.43819(16) 0.0315(6) Uani 1 1 d . . .
H7FA H 1.5015 1.1510 -0.4753 0.047 Uiso 1 1 calc R . .
H7FB H 1.4789 1.0740 -0.4369 0.047 Uiso 1 1 calc R . .
H7FC H 1.5190 1.1542 -0.3874 0.047 Uiso 1 1 calc R . .
O9 O 1.21997(11) 0.80274(9) -0.08182(9) 0.0221(3) Uani 1 1 d . . .
O10 O 1.34901(11) 1.00726(10) 0.12790(9) 0.0236(4) Uani 1 1 d . . .
C11 C 1.35062(17) 0.80865(15) -0.10522(16) 0.0293(6) Uani 1 1 d . . .
H11A H 1.3858 0.8350 -0.0562 0.044 Uiso 1 1 calc R . .
H11B H 1.3713 0.8251 -0.1429 0.044 Uiso 1 1 calc R . .
H11C H 1.3553 0.7494 -0.0988 0.044 Uiso 1 1 calc R . .
C10 C 1.19683(18) 0.79410(15) -0.21132(14) 0.0288(6) Uani 1 1 d . . .
H10A H 1.2035 0.7348 -0.2065 0.043 Uiso 1 1 calc R . .
H10B H 1.2141 0.8134 -0.2504 0.043 Uiso 1 1 calc R . .
H10C H 1.1363 0.8085 -0.2261 0.043 Uiso 1 1 calc R . .
C9 C 1.25494(16) 0.83460(13) -0.13335(13) 0.0212(5) Uani 1 1 d . . .
C18 C 1.39483(15) 1.05527(14) 0.09315(13) 0.0213(5) Uani 1 1 d . . .
C20 C 1.47871(16) 1.01120(16) 0.10286(14) 0.0294(6) Uani 1 1 d . . .
H20A H 1.4639 0.9601 0.0740 0.044 Uiso 1 1 calc R . .
H20B H 1.5142 0.9996 0.1571 0.044 Uiso 1 1 calc R . .
H20C H 1.5111 1.0461 0.0836 0.044 Uiso 1 1 calc R . .
C19 C 1.41626(18) 1.13696(16) 0.13824(14) 0.0308(6) Uani 1 1 d . . .
H19A H 1.3625 1.1639 0.1314 0.046 Uiso 1 1 calc R . .
H19B H 1.4484 1.1724 0.1191 0.046 Uiso 1 1 calc R . .
H19C H 1.4514 1.1260 0.1926 0.046 Uiso 1 1 calc R . .
C8F C 1.64947(18) 1.36049(18) -0.15576(19) 0.0419(7) Uani 1 1 d . . .
H8FA H 1.6892 1.3980 -0.1636 0.063 Uiso 1 1 calc R . .
H8FB H 1.6304 1.3187 -0.1957 0.063 Uiso 1 1 calc R . .
H8FC H 1.6790 1.3345 -0.1056 0.063 Uiso 1 1 calc R . .
C5 C 0.93928(16) 1.11831(13) -0.36495(13) 0.0213(5) Uani 1 1 d . . .
H5A H 0.9612 1.1481 -0.3946 0.026 Uiso 1 1 calc R . .
C5E C 0.99660(15) 1.08972(12) -0.29202(13) 0.0176(4) Uani 1 1 d . . .
C5A C 0.96122(16) 1.04891(14) -0.24747(14) 0.0240(5) Uani 1 1 d . . .
H5AA H 0.9986 1.0304 -0.1977 0.029 Uiso 1 1 calc R . .
C5B C 0.87158(17) 1.03545(15) -0.27605(14) 0.0271(5) Uani 1 1 d . . .
H5BA H 0.8490 1.0091 -0.2451 0.033 Uiso 1 1 calc R . .
C5C C 0.81538(16) 1.06095(14) -0.35033(14) 0.0238(5) Uani 1 1 d . . .
C5D C 0.84937(16) 1.10322(14) -0.39466(14) 0.0234(5) Uani 1 1 d . . .
H5DA H 0.8118 1.1215 -0.4445 0.028 Uiso 1 1 calc R . .
O5A O 0.72764(12) 1.04252(11) -0.37490(10) 0.0333(4) Uani 1 1 d . . .
C5F C 0.67243(17) 1.05151(19) -0.45550(16) 0.0380(7) Uani 1 1 d . . .
H5FA H 0.6131 1.0367 -0.4659 0.057 Uiso 1 1 calc R . .
H5FB H 0.6928 1.0157 -0.4846 0.057 Uiso 1 1 calc R . .
H5FC H 0.6739 1.1082 -0.4707 0.057 Uiso 1 1 calc R . .
C12 C 1.24138(16) 0.83527(13) -0.00897(13) 0.0215(5) Uani 1 1 d . . .
C13 C 1.29693(15) 0.90280(13) 0.02356(13) 0.0204(5) Uani 1 1 d . . .
H13A H 1.3282 0.9261 -0.0016 0.025 Uiso 1 1 calc R . .
C14 C 1.30512(15) 0.93507(14) 0.09415(13) 0.0222(5) Uani 1 1 d . . .
C15 C 1.26396(16) 0.89641(15) 0.13478(14) 0.0268(5) Uani 1 1 d . . .
H15A H 1.2712 0.9169 0.1829 0.032 Uiso 1 1 calc R . .
C16 C 1.21233(17) 0.82737(15) 0.10297(15) 0.0290(6) Uani 1 1 d . . .
H16A H 1.1854 0.8009 0.1304 0.035 Uiso 1 1 calc R . .
C17 C 1.19985(16) 0.79668(14) 0.03107(14) 0.0242(5) Uani 1 1 d . . .
H17A H 1.1640 0.7507 0.0098 0.029 Uiso 1 1 calc R . .
C1S C 0.8450(2) 0.89525(16) -0.12883(16) 0.0340(6) Uani 1 1 d G . .
H1SA H 0.7932 0.9097 -0.1257 0.041 Uiso 1 1 calc R . .
C2S C 0.84530(18) 0.83099(15) -0.17692(14) 0.0287(6) Uani 1 1 d G . .
H2SA H 0.7937 0.8019 -0.2062 0.034 Uiso 1 1 calc R . .
C3S C 0.92290(18) 0.81028(14) -0.18121(14) 0.0270(5) Uani 1 1 d G . .
H3SA H 0.9231 0.7676 -0.2141 0.032 Uiso 1 1 calc R . .
C4S C 0.99965(18) 0.85233(16) -0.13731(15) 0.0298(6) Uani 1 1 d G . .
H4SA H 1.0516 0.8376 -0.1401 0.036 Uiso 1 1 calc R . .
C5S C 0.99958(19) 0.91570(16) -0.08963(15) 0.0329(6) Uani 1 1 d G . .
H5SA H 1.0516 0.9440 -0.0599 0.040 Uiso 1 1 calc R . .
C6S C 0.9222(2) 0.93791(16) -0.08539(15) 0.0371(7) Uani 1 1 d G . .
H6SA H 0.9223 0.9815 -0.0533 0.044 Uiso 1 1 calc R . .
C6 C 1.10431(15) 1.26507(13) -0.10871(12) 0.0184(5) Uani 1 1 d . . .
C6A C 1.07043(15) 1.22191(13) -0.06372(13) 0.0191(5) Uani 1 1 d . . .
H6AA H 1.0908 1.1686 -0.0461 0.023 Uiso 1 1 calc R . .
C6B C 1.00745(15) 1.25735(14) -0.04524(13) 0.0208(5) Uani 1 1 d . . .
H6BA H 0.9857 1.2279 -0.0153 0.025 Uiso 1 1 calc R . .
C6D C 0.97639(15) 1.33660(14) -0.07097(13) 0.0205(5) Uani 1 1 d . . .
C6E C 1.00838(16) 1.38019(14) -0.11658(13) 0.0219(5) Uani 1 1 d . . .
H6EA H 0.9875 1.4333 -0.1344 0.026 Uiso 1 1 calc R . .
C6C C 1.07182(16) 1.34379(14) -0.13532(13) 0.0215(5) Uani 1 1 d . . .
H6CA H 1.0927 1.3728 -0.1662 0.026 Uiso 1 1 calc R . .
C6F C 0.88064(17) 1.44779(14) -0.07447(16) 0.0301(6) Uani 1 1 d . . .
H6FA H 0.8379 1.4615 -0.0555 0.045 Uiso 1 1 calc R . .
H6FB H 0.8533 1.4497 -0.1304 0.045 Uiso 1 1 calc R . .
H6FC H 0.9282 1.4871 -0.0546 0.045 Uiso 1 1 calc R . .
O6A O 0.91396(11) 1.36654(10) -0.04919(10) 0.0274(4) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
Mo2 Mo1 N4 92.72(6) . . ?
Mo2 Mo1 O1 93.13(5) . . ?
N4 Mo1 O1 172.80(6) . . ?
Mo2 Mo1 N1 92.79(5) . . ?
N4 Mo1 N1 94.48(7) . . ?
O1 Mo1 N1 89.44(6) . . ?
Mo2 Mo1 O4 91.84(4) . . ?
N4 Mo1 O4 91.98(6) . . ?
O1 Mo1 O4 83.63(6) . . ?
N1 Mo1 O4 171.86(7) . . ?
Mo1 Mo2 N2 92.75(5) . . ?
Mo1 Mo2 N3 92.91(6) . . ?
N2 Mo2 N3 93.81(7) . . ?
Mo1 Mo2 O3 92.17(4) . . ?
N2 Mo2 O3 173.01(6) . . ?
N3 Mo2 O3 90.90(6) . . ?
Mo1 Mo2 O2 90.86(5) . . ?
N2 Mo2 O2 89.50(6) . . ?
N3 Mo2 O2 174.86(6) . . ?
O3 Mo2 O2 85.47(6) . . ?
C4 O3 Mo2 115.78(14) . . ?
C1 O1 Mo1 115.95(15) . . ?
C1 O2 Mo2 116.11(14) . . ?
C3 N3 C5E 118.52(19) . . ?
C3 N3 Mo2 117.01(16) . . ?
C5E N3 Mo2 124.40(14) . . ?
C4 O4 Mo1 115.84(14) . . ?
C3 N4 C7 120.28(19) . . ?
C3 N4 Mo1 118.32(15) . . ?
C7 N4 Mo1 121.36(15) . . ?
C2 N1 C8B 120.30(19) . . ?
C2 N1 Mo1 117.65(15) . . ?
C8B N1 Mo1 121.95(14) . . ?
C2 N2 C6 119.06(19) . . ?
C2 N2 Mo2 117.68(15) . . ?
C6 N2 Mo2 123.10(14) . . ?
N4 C3 N3 119.0(2) . . ?
C7B O7A C7F 117.6(2) . . ?
N1 C2 N2 119.0(2) . . ?
O3 C4 O4 123.5(2) . . ?
O3 C4 C9 118.9(2) . . ?
O4 C4 C9 117.55(19) . . ?
O2 C1 O1 123.4(2) . . ?
O2 C1 C18 120.2(2) . . ?
O1 C1 C18 116.5(2) . . ?
C8A C8 C8B 120.4(2) . . ?
C8 C8A C8C 120.6(2) . . ?
O8A C8C C8D 124.5(2) . . ?
O8A C8C C8A 115.6(2) . . ?
C8D C8C C8A 119.8(2) . . ?
C8C C8D C8E 118.9(2) . . ?
C8B C8E C8D 122.2(2) . . ?
C8E C8B C8 118.0(2) . . ?
C8E C8B N1 118.71(19) . . ?
C8 C8B N1 123.3(2) . . ?
C7A C7 C7D 118.4(2) . . ?
C7A C7 N4 118.5(2) . . ?
C7D C7 N4 122.9(2) . . ?
C7 C7A C7C 121.9(2) . . ?
C7B C7C C7A 119.1(2) . . ?
O7A C7B C7C 125.1(2) . . ?
O7A C7B C7E 115.4(2) . . ?
C7C C7B C7E 119.5(2) . . ?
C7D C7E C7B 121.3(2) . . ?
C7E C7D C7 119.9(2) . . ?
C8C O8A C8F 117.1(2) . . ?
C12 O9 C9 123.05(17) . . ?
C14 O10 C18 121.63(17) . . ?
O9 C9 C11 110.29(19) . . ?
O9 C9 C10 103.39(18) . . ?
C11 C9 C10 111.1(2) . . ?
O9 C9 C4 111.57(18) . . ?
C11 C9 C4 112.79(19) . . ?
C10 C9 C4 107.28(19) . . ?
O10 C18 C20 110.42(19) . . ?
O10 C18 C1 111.52(18) . . ?
C20 C18 C1 112.56(19) . . ?
O10 C18 C19 104.31(18) . . ?
C20 C18 C19 110.7(2) . . ?
C1 C18 C19 106.94(19) . . ?
C5E C5 C5D 120.9(2) . . ?
C5 C5E C5A 118.2(2) . . ?
C5 C5E N3 124.4(2) . . ?
C5A C5E N3 117.5(2) . . ?
C5B C5A C5E 121.1(2) . . ?
C5C C5B C5A 120.2(2) . . ?
O5A C5C C5B 116.3(2) . . ?
O5A C5C C5D 124.4(2) . . ?
C5B C5C C5D 119.3(2) . . ?
C5C C5D C5 120.2(2) . . ?
C5C O5A C5F 116.8(2) . . ?
O9 C12 C17 114.2(2) . . ?
O9 C12 C13 125.2(2) . . ?
C17 C12 C13 120.5(2) . . ?
C14 C13 C12 119.2(2) . . ?
O10 C14 C15 114.5(2) . . ?
O10 C14 C13 125.0(2) . . ?
C15 C14 C13 120.4(2) . . ?
C16 C15 C14 119.2(2) . . ?
C15 C16 C17 121.3(2) . . ?
C16 C17 C12 119.2(2) . . ?
C2S C1S C6S 119.7(3) . . ?
C3S C2S C1S 119.6(2) . . ?
C2S C3S C4S 120.5(2) . . ?
C5S C4S C3S 120.0(3) . . ?
C4S C5S C6S 120.2(3) . . ?
C5S C6S C1S 120.0(2) . . ?
C6C C6 C6A 118.4(2) . . ?
C6C C6 N2 123.8(2) . . ?
C6A C6 N2 117.76(19) . . ?
C6B C6A C6 120.9(2) . . ?
C6A C6B C6D 120.4(2) . . ?
O6A C6D C6B 115.9(2) . . ?
O6A C6D C6E 124.4(2) . . ?
C6B C6D C6E 119.7(2) . . ?
C6C C6E C6D 119.6(2) . . ?
C6 C6C C6E 121.0(2) . . ?
C6D O6A C6F 117.49(18) . . ?
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 Mo2 2.0812(7) . ?
Mo1 N4 2.0975(19) . ?
Mo1 O1 2.1156(16) . ?
Mo1 N1 2.1179(19) . ?
Mo1 O4 2.1483(16) . ?
Mo2 N2 2.1141(19) . ?
Mo2 N3 2.1167(19) . ?
Mo2 O3 2.1452(16) . ?
Mo2 O2 2.1531(16) . ?
O3 C4 1.265(3) . ?
O1 C1 1.269(3) . ?
O2 C1 1.265(3) . ?
N3 C3 1.331(3) . ?
N3 C5E 1.432(3) . ?
O4 C4 1.268(3) . ?
N4 C3 1.325(3) . ?
N4 C7 1.426(3) . ?
N1 C2 1.324(3) . ?
N1 C8B 1.421(3) . ?
N2 C2 1.330(3) . ?
N2 C6 1.423(3) . ?
O7A C7B 1.368(3) . ?
O7A C7F 1.416(3) . ?
C4 C9 1.534(3) . ?
C1 C18 1.521(3) . ?
C8 C8A 1.383(3) . ?
C8 C8B 1.395(3) . ?
C8A C8C 1.391(3) . ?
C8C O8A 1.377(3) . ?
C8C C8D 1.381(3) . ?
C8D C8E 1.390(3) . ?
C8E C8B 1.385(3) . ?
C7 C7A 1.384(3) . ?
C7 C7D 1.388(3) . ?
C7A C7C 1.389(3) . ?
C7C C7B 1.373(3) . ?
C7B C7E 1.388(3) . ?
C7E C7D 1.375(3) . ?
O8A C8F 1.418(3) . ?
O9 C12 1.376(3) . ?
O9 C9 1.440(3) . ?
O10 C14 1.377(3) . ?
O10 C18 1.440(3) . ?
C11 C9 1.519(3) . ?
C10 C9 1.525(3) . ?
C18 C20 1.518(3) . ?
C18 C19 1.525(3) . ?
C5 C5E 1.381(3) . ?
C5 C5D 1.388(3) . ?
C5E C5A 1.394(3) . ?
C5A C5B 1.381(3) . ?
C5B C5C 1.379(3) . ?
C5C O5A 1.374(3) . ?
C5C C5D 1.386(3) . ?
O5A C5F 1.414(3) . ?
C12 C17 1.385(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.382(3) . ?
C1S C2S 1.383(4) . ?
C1S C6S 1.383(4) . ?
C2S C3S 1.385(4) . ?
C3S C4S 1.374(4) . ?
C4S C5S 1.366(4) . ?
C5S C6S 1.386(4) . ?
C6 C6C 1.386(3) . ?
C6 C6A 1.402(3) . ?
C6A C6B 1.377(3) . ?
C6B C6D 1.385(3) . ?
C6D O6A 1.374(3) . ?
C6D C6E 1.394(3) . ?
C6E C6C 1.394(3) . ?
C6F O6A 1.422(3) . ?
