#------------------------------------------------------------------------------
#$Date: 2019-11-26 05:12:58 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/27/4132775.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_4132775
loop_
_publ_author_name
'Claire, F. James'
'Tenney, Stephanie M.'
'Li, Minyuan M.'
'Siegler, Maxime A.'
'Wagner, Justine S.'
'Hall, Anthony Shoji'
'Kempa, Thomas J.'
_publ_section_title
;
 Hierarchically Ordered Two-Dimensional Coordination Polymers Assembled
 from Redox-Active Dimolybdenum Clusters.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10673
_journal_page_last               10676
_journal_paper_doi               10.1021/jacs.8b06331
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '2(C24 H16 Mo2 N4 O8), 5(C4 H9 N O)'
_chemical_formula_sum            'C68 H77 Mo4 N13 O21'
_chemical_formula_weight         1796.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.38752(19)
_cell_length_b                   15.60553(19)
_cell_length_c                   14.32079(16)
_cell_measurement_reflns_used    7671
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.05
_cell_measurement_theta_min      4.92
_cell_volume                     3660.53(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       'small block'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+1.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5379
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b06331_si_003.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132775
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.22694(2) 0.54444(2) 0.31995(2) 0.01067(6) Uani 1 1 d . . . . .
Mo2 Mo 0.24242(2) 0.45577(2) 0.20951(2) 0.01065(6) Uani 1 1 d . . . . .
C1C C 0.24196(16) 0.63003(19) 0.13895(19) 0.0140(5) Uani 1 1 d . . . . .
C1A C 0.22409(16) 0.37145(19) 0.39168(18) 0.0142(5) Uani 1 1 d . . . . .
C1B C 0.07153(17) 0.50251(19) 0.22926(19) 0.0155(6) Uani 1 1 d . . . . .
C1D C 0.39937(17) 0.50032(19) 0.29352(19) 0.0157(6) Uani 1 1 d . . . . .
C2A C 0.22196(16) 0.30146(19) 0.46204(19) 0.0143(5) Uani 1 1 d . . . . .
C2C C 0.24135(17) 0.70141(19) 0.07036(19) 0.0151(5) Uani 1 1 d . . . . .
C2B C -0.01755(17) 0.50275(19) 0.2036(2) 0.0168(6) Uani 1 1 d . . . . .
C2D C 0.48973(17) 0.5028(2) 0.3096(2) 0.0174(6) Uani 1 1 d . . . . .
C3D C 0.54241(18) 0.4708(2) 0.2438(2) 0.0240(7) Uani 1 1 d . . . . .
H3D H 0.5219 0.4452 0.1876 0.029 Uiso 1 1 calc R U . . .
C3B C -0.04279(18) 0.4699(2) 0.1172(2) 0.0205(6) Uani 1 1 d . . . . .
H3B H -0.0042 0.4489 0.0747 0.025 Uiso 1 1 calc R U . . .
C3C C 0.25698(17) 0.6858(2) -0.02310(19) 0.0177(6) Uani 1 1 d . . . . .
H3C H 0.2696 0.6297 -0.0440 0.021 Uiso 1 1 calc R U . . .
C3A C 0.2201(2) 0.2161(2) 0.4358(2) 0.0227(6) Uani 1 1 d . . . . .
H3A H 0.2179 0.2004 0.3717 0.027 Uiso 1 1 calc R U . . .
C4A C 0.2216(2) 0.1541(2) 0.5050(2) 0.0239(7) Uani 1 1 d . . . . .
H4A H 0.2199 0.0956 0.4867 0.029 Uiso 1 1 calc R U . . .
C4D C 0.62631(19) 0.4774(2) 0.2626(2) 0.0277(7) Uani 1 1 d . . . . .
H4D H 0.6621 0.4567 0.2168 0.033 Uiso 1 1 calc R U . . .
C4B C -0.12537(18) 0.4684(2) 0.0947(2) 0.0235(7) Uani 1 1 d . . . . .
H4B H -0.1420 0.4481 0.0345 0.028 Uiso 1 1 calc R U . . .
C4C C 0.25373(18) 0.7540(2) -0.0849(2) 0.0191(6) Uani 1 1 d . . . . .
H4C H 0.2635 0.7429 -0.1488 0.023 Uiso 1 1 calc R U . . .
C5D C 0.60815(18) 0.5398(2) 0.4035(2) 0.0244(6) Uani 1 1 d . . . . .
H5D H 0.6305 0.5634 0.4599 0.029 Uiso 1 1 calc R U . . .
C5A C 0.22551(18) 0.2552(2) 0.6206(2) 0.0182(6) Uani 1 1 d . . . . .
H5A H 0.2269 0.2692 0.6852 0.022 Uiso 1 1 calc R U . . .
C5B C -0.15809(19) 0.5260(2) 0.2350(2) 0.0266(7) Uani 1 1 d . . . . .
H5B H -0.1981 0.5454 0.2766 0.032 Uiso 1 1 calc R U . . .
C5C C 0.22472(18) 0.8495(2) 0.0307(2) 0.0190(6) Uani 1 1 d . . . . .
H5C H 0.2144 0.9067 0.0498 0.023 Uiso 1 1 calc R U . . .
C6D C 0.52340(18) 0.5376(2) 0.3912(2) 0.0211(6) Uani 1 1 d . . . . .
H6D H 0.4893 0.5596 0.4380 0.025 Uiso 1 1 calc R U . . .
C6A C 0.22395(17) 0.3210(2) 0.55707(19) 0.0170(6) Uani 1 1 d . . . . .
H6A H 0.2242 0.3789 0.5775 0.020 Uiso 1 1 calc R U . . .
C6C C 0.22572(18) 0.7855(2) 0.0975(2) 0.0186(6) Uani 1 1 d . . . . .
H6C H 0.2159 0.7987 0.1610 0.022 Uiso 1 1 calc R U . . .
C6B C -0.07644(18) 0.5325(2) 0.2636(2) 0.0219(6) Uani 1 1 d . . . . .
H6B H -0.0612 0.5566 0.3225 0.026 Uiso 1 1 calc R U . . .
N1B N -0.18368(16) 0.4939(2) 0.15240(19) 0.0259(6) Uani 1 1 d . . . . .
N1D N 0.65951(16) 0.5108(2) 0.34068(19) 0.0271(6) Uani 1 1 d . . . . .
N1A N 0.22519(16) 0.17225(17) 0.59652(17) 0.0188(5) Uani 1 1 d . . . . .
N1C N 0.23772(15) 0.83451(17) -0.06005(17) 0.0186(5) Uani 1 1 d . . . . .
O1B O 0.09825(11) 0.54685(14) 0.29830(12) 0.0145(4) Uani 1 1 d . . . . .
O1A O 0.21826(11) 0.44840(13) 0.42071(12) 0.0132(4) Uani 1 1 d . . . . .
O1C O 0.23401(12) 0.64782(13) 0.22506(13) 0.0141(4) Uani 1 1 d . . . . .
O1D O 0.35586(11) 0.54602(14) 0.34560(13) 0.0149(4) Uani 1 1 d . . . . .
O2C O 0.25026(11) 0.55372(13) 0.10949(12) 0.0133(4) Uani 1 1 d . . . . .
O2A O 0.23161(12) 0.35285(13) 0.30614(13) 0.0136(4) Uani 1 1 d . . . . .
O2B O 0.11618(11) 0.45564(14) 0.18036(12) 0.0145(4) Uani 1 1 d . . . . .
O2D O 0.37040(11) 0.45440(13) 0.22750(12) 0.0141(4) Uani 1 1 d . . . . .
C1S C 0.0211(7) 0.7304(5) 0.4360(4) 0.0334(16) Uani 0.797(7) 1 d D U P A 1
H1S1 H -0.0331 0.7330 0.4054 0.050 Uiso 0.797(7) 1 calc R U P A 1
H1S2 H 0.0539 0.6864 0.4059 0.050 Uiso 0.797(7) 1 calc R U P A 1
H1S3 H 0.0481 0.7862 0.4307 0.050 Uiso 0.797(7) 1 calc R U P A 1
C2S C -0.0093(16) 0.6217(5) 0.5528(9) 0.038(2) Uani 0.797(7) 1 d D U P A 1
H2S1 H 0.0376 0.5842 0.5432 0.057 Uiso 0.797(7) 1 calc R U P A 1
H2S2 H -0.0546 0.6047 0.5104 0.057 Uiso 0.797(7) 1 calc R U P A 1
H2S3 H -0.0263 0.6167 0.6176 0.057 Uiso 0.797(7) 1 calc R U P A 1
N1S N 0.0131(2) 0.7092(3) 0.5340(3) 0.0296(9) Uani 0.797(7) 1 d D U P A 1
C3S C 0.0292(3) 0.7706(3) 0.5986(3) 0.0301(10) Uani 0.797(7) 1 d D U P A 1
C4S C 0.0231(5) 0.7468(5) 0.7003(5) 0.0431(17) Uani 0.797(7) 1 d D U P A 1
H4S1 H 0.0404 0.7954 0.7394 0.065 Uiso 0.797(7) 1 calc R U P A 1
H4S2 H 0.0585 0.6974 0.7142 0.065 Uiso 0.797(7) 1 calc R U P A 1
H4S3 H -0.0335 0.7319 0.7133 0.065 Uiso 0.797(7) 1 calc R U P A 1
O1S O 0.0518(3) 0.8432(3) 0.5762(5) 0.0300(11) Uani 0.797(7) 1 d D U P A 1
C1' C 0.007(2) 0.721(2) 0.6970(15) 0.040(5) Uani 0.203(7) 1 d D U P A 2
H1'1 H -0.0046 0.6665 0.7284 0.060 Uiso 0.203(7) 1 calc R U P A 2
H1'2 H 0.0604 0.7423 0.7193 0.060 Uiso 0.203(7) 1 calc R U P A 2
H1'3 H -0.0352 0.7627 0.7109 0.060 Uiso 0.203(7) 1 calc R U P A 2
C2' C -0.006(6) 0.6188(18) 0.570(4) 0.033(6) Uani 0.203(7) 1 d D U P A 2
H2'1 H -0.0151 0.5841 0.6251 0.050 Uiso 0.203(7) 1 calc R U P A 2
H2'2 H -0.0538 0.6158 0.5271 0.050 Uiso 0.203(7) 1 calc R U P A 2
H2'3 H 0.0420 0.5969 0.5377 0.050 Uiso 0.203(7) 1 calc R U P A 2
N1' N 0.0084(9) 0.7069(9) 0.5969(10) 0.032(2) Uani 0.203(7) 1 d D U P A 2
C3' C 0.0233(11) 0.7717(10) 0.5379(11) 0.031(3) Uani 0.203(7) 1 d D U P A 2
C4' C 0.016(3) 0.755(2) 0.4341(16) 0.037(6) Uani 0.203(7) 1 d D U P A 2
H4'1 H 0.0110 0.6929 0.4232 0.056 Uiso 0.203(7) 1 calc R U P A 2
H4'2 H -0.0322 0.7840 0.4078 0.056 Uiso 0.203(7) 1 calc R U P A 2
H4'3 H 0.0650 0.7761 0.4040 0.056 Uiso 0.203(7) 1 calc R U P A 2
O1' O 0.0305(15) 0.8448(12) 0.569(2) 0.0300(11) Uani 0.203(7) 1 d D U P A 2
C5S C 0.4089(2) 0.2445(3) 0.2463(3) 0.0395(9) Uani 1 1 d D . . B 1
H5S1 H 0.4032 0.1828 0.2350 0.059 Uiso 1 1 calc R U . B 1
H5S2 H 0.4110 0.2747 0.1864 0.059 Uiso 1 1 calc R U . B 1
H5S3 H 0.3620 0.2650 0.2808 0.059 Uiso 1 1 calc R U . B 1
C6S C 0.5599(3) 0.2346(4) 0.2594(4) 0.0716(19) Uani 1 1 d D . . B 1
H6S1 H 0.6051 0.2687 0.2860 0.107 Uiso 1 1 calc R U . B 1
H6S2 H 0.5558 0.2437 0.1917 0.107 Uiso 1 1 calc R U . B 1
H6S3 H 0.5698 0.1738 0.2723 0.107 Uiso 1 1 calc R U . B 1
N2S N 0.48410(17) 0.2608(2) 0.3010(2) 0.0340(7) Uani 1 1 d D . . B 1
C7S C 0.4806(2) 0.2967(2) 0.3859(3) 0.0333(8) Uani 1 1 d D . . B 1
C8S C 0.5598(2) 0.3066(3) 0.4404(3) 0.0413(9) Uani 1 1 d D . . B 1
H8S1 H 0.5898 0.3558 0.4163 0.062 Uiso 1 1 calc R U . B 1
H8S2 H 0.5925 0.2546 0.4340 0.062 Uiso 1 1 calc R U . B 1
H8S3 H 0.5486 0.3160 0.5064 0.062 Uiso 1 1 calc R U . B 1
O2S O 0.41549(16) 0.3210(2) 0.41782(19) 0.0439(7) Uani 1 1 d D . . B 1
C9S C 0.4468(10) -0.0837(10) 0.5317(13) 0.057(4) Uani 0.5 1 d D U P C -1
H9S1 H 0.4686 -0.1418 0.5394 0.085 Uiso 0.5 1 calc R U P C -1
H9S2 H 0.4236 -0.0647 0.5905 0.085 Uiso 0.5 1 calc R U P C -1
H9S3 H 0.4041 -0.0836 0.4822 0.085 Uiso 0.5 1 calc R U P C -1
C10S C 0.5941(8) -0.0640(8) 0.5058(10) 0.039(3) Uani 0.5 1 d D U P C -1
H10A H 0.5898 -0.1255 0.5183 0.058 Uiso 0.5 1 calc R U P C -1
H10B H 0.6179 -0.0552 0.4445 0.058 Uiso 0.5 1 calc R U P C -1
H10C H 0.6291 -0.0372 0.5542 0.058 Uiso 0.5 1 calc R U P C -1
N3S N 0.5127(8) -0.0252(6) 0.5062(9) 0.044(3) Uani 0.5 1 d D U P C -1
C11S C 0.5028(9) 0.0580(7) 0.4908(15) 0.057(4) Uani 0.5 1 d D U P C -1
C12S C 0.4169(9) 0.0910(10) 0.4838(13) 0.053(4) Uani 0.5 1 d D U P C -1
H12A H 0.3787 0.0426 0.4834 0.080 Uiso 0.5 1 calc R U P C -1
H12B H 0.4066 0.1280 0.5374 0.080 Uiso 0.5 1 calc R U P C -1
H12C H 0.4091 0.1239 0.4259 0.080 Uiso 0.5 1 calc R U P C -1
O3S O 0.5645(8) 0.1031(8) 0.4928(10) 0.077(4) Uani 0.5 1 d D U P C -1
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'
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'
Mo Mo -0.0483 2.7339 '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_3
O1A Mo1 O1C 176.11(7) .
O1A Mo1 O1B 91.42(8) .
O1C Mo1 O1B 88.10(8) .
O1A Mo1 Mo2 93.40(5) .
O1C Mo1 Mo2 90.47(5) .
O1B Mo1 Mo2 92.53(5) .
O1A Mo1 O1D 88.73(8) .
O1C Mo1 O1D 91.60(8) .
O1B Mo1 O1D 177.74(8) .
Mo2 Mo1 O1D 89.71(5) .
O1A Mo1 N1C 94.05(8) 4_576
O1C Mo1 N1C 82.20(8) 4_576
O1B Mo1 N1C 97.61(8) 4_576
Mo2 Mo1 N1C 167.25(6) 4_576
O1D Mo1 N1C 80.13(8) 4_576
O2B Mo2 O2C 86.91(8) .
O2B Mo2 O2D 175.51(7) .
O2C Mo2 O2D 90.51(7) .
O2B Mo2 Mo1 90.50(5) .
O2C Mo2 Mo1 92.58(5) .
O2D Mo2 Mo1 93.29(5) .
O2B Mo2 O2A 91.54(8) .
O2C Mo2 O2A 177.33(7) .
O2D Mo2 O2A 90.90(7) .
Mo1 Mo2 O2A 89.61(5) .
O2C C1C O1C 122.7(3) .
O2C C1C C2C 118.8(2) .
O1C C1C C2C 118.5(3) .
O2A C1A O1A 122.7(3) .
O2A C1A C2A 119.4(3) .
O1A C1A C2A 117.8(2) .
O2B C1B O1B 123.7(3) .
O2B C1B C2B 116.4(3) .
O1B C1B C2B 119.9(3) .
O2D C1D O1D 123.6(3) .
O2D C1D C2D 118.5(3) .
O1D C1D C2D 117.9(3) .
C3A C2A C6A 118.4(3) .
C3A C2A C1A 121.6(3) .
C6A C2A C1A 120.0(3) .
C3C C2C C6C 118.3(3) .
C3C C2C C1C 120.4(3) .
C6C C2C C1C 121.3(3) .
C3B C2B C6B 118.7(3) .
C3B C2B C1B 118.6(3) .
C6B C2B C1B 122.7(3) .
C6D C2D C3D 118.2(3) .
C6D C2D C1D 120.5(3) .
C3D C2D C1D 121.3(3) .
C2D C3D C4D 118.1(3) .
C2D C3D H3D 121.0 .
C4D C3D H3D 121.0 .
C4B C3B C2B 118.4(3) .
C4B C3B H3B 120.8 .
C2B C3B H3B 120.8 .
C4C C3C C2C 118.3(3) .
C4C C3C H3C 120.8 .
C2C C3C H3C 120.8 .
C2A C3A C4A 118.5(3) .
C2A C3A H3A 120.7 .
C4A C3A H3A 120.7 .
N1A C4A C3A 123.5(3) .
N1A C4A H4A 118.3 .
C3A C4A H4A 118.3 .
N1D C4D C3D 124.3(3) .
N1D C4D H4D 117.8 .
C3D C4D H4D 117.8 .
N1B C4B C3B 124.2(3) .
N1B C4B H4B 117.9 .
C3B C4B H4B 117.9 .
N1C C4C C3C 123.9(3) .
N1C C4C H4C 118.0 .
C3C C4C H4C 118.0 .
N1D C5D C6D 123.7(3) .
N1D C5D H5D 118.2 .
C6D C5D H5D 118.2 .
N1A C5A C6A 123.5(3) .
N1A C5A H5A 118.2 .
C6A C5A H5A 118.2 .
N1B C5B C6B 124.0(3) .
N1B C5B H5B 118.0 .
C6B C5B H5B 118.0 .
N1C C5C C6C 123.0(3) .
N1C C5C H5C 118.5 .
C6C C5C H5C 118.5 .
C2D C6D C5D 119.0(3) .
C2D C6D H6D 120.5 .
C5D C6D H6D 120.5 .
C5A C6A C2A 118.9(3) .
C5A C6A H6A 120.5 .
C2A C6A H6A 120.5 .
C5C C6C C2C 119.0(3) .
C5C C6C H6C 120.5 .
C2C C6C H6C 120.5 .
C5B C6B C2B 118.3(3) .
C5B C6B H6B 120.9 .
C2B C6B H6B 120.9 .
C5B N1B C4B 116.4(3) .
C5D N1D C4D 116.7(3) .
C5A N1A C4A 117.1(3) .
C4C N1C C5C 117.4(3) .
C4C N1C Mo1 121.78(19) 4_575
C5C N1C Mo1 120.8(2) 4_575
C1B O1B Mo1 114.82(17) .
C1A O1A Mo1 116.30(16) .
C1C O1C Mo1 117.70(18) .
C1D O1D Mo1 117.68(18) .
C1C O2C Mo2 116.45(16) .
C1A O2A Mo2 117.85(19) .
C1B O2B Mo2 118.32(18) .
C1D O2D Mo2 115.73(17) .
N1S C1S H1S1 109.5 .
N1S C1S H1S2 109.5 .
H1S1 C1S H1S2 109.5 .
N1S C1S H1S3 109.5 .
H1S1 C1S H1S3 109.5 .
H1S2 C1S H1S3 109.5 .
N1S C2S H2S1 109.5 .
N1S C2S H2S2 109.5 .
H2S1 C2S H2S2 109.5 .
N1S C2S H2S3 109.5 .
H2S1 C2S H2S3 109.5 .
H2S2 C2S H2S3 109.5 .
C3S N1S C2S 126.1(6) .
C3S N1S C1S 118.5(5) .
C2S N1S C1S 115.3(7) .
O1S C3S N1S 121.7(5) .
O1S C3S C4S 120.4(6) .
N1S C3S C4S 117.8(5) .
C3S C4S H4S1 109.5 .
C3S C4S H4S2 109.5 .
H4S1 C4S H4S2 109.5 .
C3S C4S H4S3 109.5 .
H4S1 C4S H4S3 109.5 .
H4S2 C4S H4S3 109.5 .
N1' C1' H1'1 109.5 .
N1' C1' H1'2 109.5 .
H1'1 C1' H1'2 109.5 .
N1' C1' H1'3 109.5 .
H1'1 C1' H1'3 109.5 .
H1'2 C1' H1'3 109.5 .
N1' C2' H2'1 109.5 .
N1' C2' H2'2 109.5 .
H2'1 C2' H2'2 109.5 .
N1' C2' H2'3 109.5 .
H2'1 C2' H2'3 109.5 .
H2'2 C2' H2'3 109.5 .
C3' N1' C2' 125(2) .
C3' N1' C1' 121.1(16) .
C2' N1' C1' 114(2) .
O1' C3' N1' 119.3(19) .
O1' C3' C4' 121(2) .
N1' C3' C4' 118.4(17) .
C3' C4' H4'1 109.5 .
C3' C4' H4'2 109.5 .
H4'1 C4' H4'2 109.5 .
C3' C4' H4'3 109.5 .
H4'1 C4' H4'3 109.5 .
H4'2 C4' H4'3 109.5 .
N2S C5S H5S1 109.5 .
N2S C5S H5S2 109.5 .
H5S1 C5S H5S2 109.5 .
N2S C5S H5S3 109.5 .
H5S1 C5S H5S3 109.5 .
H5S2 C5S H5S3 109.5 .
N2S C6S H6S1 109.5 .
N2S C6S H6S2 109.5 .
H6S1 C6S H6S2 109.5 .
N2S C6S H6S3 109.5 .
H6S1 C6S H6S3 109.5 .
H6S2 C6S H6S3 109.5 .
C7S N2S C6S 123.5(3) .
C7S N2S C5S 120.0(3) .
C6S N2S C5S 116.6(3) .
O2S C7S N2S 121.8(3) .
O2S C7S C8S 121.3(4) .
N2S C7S C8S 117.0(3) .
C7S C8S H8S1 109.5 .
C7S C8S H8S2 109.5 .
H8S1 C8S H8S2 109.5 .
C7S C8S H8S3 109.5 .
H8S1 C8S H8S3 109.5 .
H8S2 C8S H8S3 109.5 .
N3S C9S H9S1 109.5 .
N3S C9S H9S2 109.5 .
H9S1 C9S H9S2 109.5 .
N3S C9S H9S3 109.5 .
H9S1 C9S H9S3 109.5 .
H9S2 C9S H9S3 109.5 .
N3S C10S H10A 109.5 .
N3S C10S H10B 109.5 .
H10A C10S H10B 109.5 .
N3S C10S H10C 109.5 .
H10A C10S H10C 109.5 .
H10B C10S H10C 109.5 .
C11S N3S C10S 120.7(7) .
C11S N3S C9S 124.2(8) .
C10S N3S C9S 114.9(8) .
O3S C11S N3S 117.4(9) .
O3S C11S C12S 125.0(10) .
N3S C11S C12S 117.2(8) .
C11S C12S H12A 109.5 .
C11S C12S H12B 109.5 .
H12A C12S H12B 109.5 .
C11S C12S H12C 109.5 .
H12A C12S H12C 109.5 .
H12B C12S H12C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1A 2.0883(19) .
Mo1 O1C 2.1149(19) .
Mo1 O1B 2.1222(18) .
Mo1 Mo2 2.1227(3) .
Mo1 O1D 2.1331(18) .
Mo1 N1C 2.556(2) 4_576
Mo2 O2B 2.0976(18) .
Mo2 O2C 2.1015(19) .
Mo2 O2D 2.1051(18) .
Mo2 O2A 2.1310(19) .
C1C O2C 1.272(4) .
C1C O1C 1.275(3) .
C1C C2C 1.485(4) .
C1A O2A 1.269(3) .
C1A O1A 1.275(4) .
C1A C2A 1.487(4) .
C1B O2B 1.262(4) .
C1B O1B 1.273(4) .
C1B C2B 1.494(4) .
C1D O2D 1.267(4) .
C1D O1D 1.268(4) .
C1D C2D 1.492(4) .
C2A C3A 1.384(4) .
C2A C6A 1.394(4) .
C2C C3C 1.392(4) .
C2C C6C 1.395(4) .
C2B C3B 1.390(4) .
C2B C6B 1.391(4) .
C2D C6D 1.387(4) .
C2D C3D 1.391(4) .
C3D C4D 1.397(4) .
C3D H3D 0.9500 .
C3B C4B 1.382(4) .
C3B H3B 0.9500 .
C3C C4C 1.385(4) .
C3C H3C 0.9500 .
C3A C4A 1.385(4) .
C3A H3A 0.9500 .
C4A N1A 1.340(4) .
C4A H4A 0.9500 .
C4D N1D 1.334(4) .
C4D H4D 0.9500 .
C4B N1B 1.343(4) .
C4B H4B 0.9500 .
C4C N1C 1.334(4) .
C4C H4C 0.9500 .
C5D N1D 1.331(4) .
C5D C6D 1.395(4) .
C5D H5D 0.9500 .
C5A N1A 1.340(4) .
C5A C6A 1.372(4) .
C5A H5A 0.9500 .
C5B N1B 1.340(4) .
C5B C6B 1.391(4) .
C5B H5B 0.9500 .
C5C N1C 1.345(4) .
C5C C6C 1.383(4) .
C5C H5C 0.9500 .
C6D H6D 0.9500 .
C6A H6A 0.9500 .
C6C H6C 0.9500 .
C6B H6B 0.9500 .
N1C Mo1 2.556(2) 4_575
C1S N1S 1.452(8) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S N1S 1.442(8) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N1S C3S 1.353(6) .
C3S O1S 1.237(7) .
C3S C4S 1.510(8) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C1' N1' 1.450(19) .
C1' H1'1 0.9800 .
C1' H1'2 0.9800 .
C1' H1'3 0.9800 .
C2' N1' 1.446(17) .
C2' H2'1 0.9800 .
C2' H2'2 0.9800 .
C2' H2'3 0.9800 .
N1' C3' 1.346(15) .
C3' O1' 1.227(17) .
C3' C4' 1.510(19) .
C4' H4'1 0.9800 .
C4' H4'2 0.9800 .
C4' H4'3 0.9800 .
C5S N2S 1.463(4) .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C6S N2S 1.453(5) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N2S C7S 1.341(5) .
C7S O2S 1.234(4) .
C7S C8S 1.501(5) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
C9S N3S 1.470(9) .
C9S H9S1 0.9800 .
C9S H9S2 0.9800 .
C9S H9S3 0.9800 .
C10S N3S 1.465(8) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
N3S C11S 1.327(9) .
C11S O3S 1.231(9) .
C11S C12S 1.500(9) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
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_4
O2A C1A C2A C3A -6.3(4) .
O1A C1A C2A C3A 173.8(3) .
O2A C1A C2A C6A 172.0(2) .
O1A C1A C2A C6A -7.9(4) .
O2C C1C C2C C3C -5.8(4) .
O1C C1C C2C C3C 174.3(3) .
O2C C1C C2C C6C 174.6(3) .
O1C C1C C2C C6C -5.3(4) .
O2B C1B C2B C3B -15.2(4) .
O1B C1B C2B C3B 166.0(3) .
O2B C1B C2B C6B 163.0(3) .
O1B C1B C2B C6B -15.7(5) .
O2D C1D C2D C6D -167.0(3) .
O1D C1D C2D C6D 14.5(4) .
O2D C1D C2D C3D 13.2(4) .
O1D C1D C2D C3D -165.3(3) .
C6D C2D C3D C4D -1.5(5) .
C1D C2D C3D C4D 178.3(3) .
C6B C2B C3B C4B 0.2(5) .
C1B C2B C3B C4B 178.5(3) .
C6C C2C C3C C4C -2.0(4) .
C1C C2C C3C C4C 178.4(3) .
C6A C2A C3A C4A -0.9(4) .
C1A C2A C3A C4A 177.4(3) .
C2A C3A C4A N1A -0.4(5) .
C2D C3D C4D N1D 1.5(6) .
C2B C3B C4B N1B -2.6(5) .
C2C C3C C4C N1C 1.1(4) .
C3D C2D C6D C5D 0.6(5) .
C1D C2D C6D C5D -179.2(3) .
N1D C5D C6D C2D 0.6(5) .
N1A C5A C6A C2A 0.0(4) .
C3A C2A C6A C5A 1.2(4) .
C1A C2A C6A C5A -177.2(3) .
N1C C5C C6C C2C 0.4(5) .
C3C C2C C6C C5C 1.3(4) .
C1C C2C C6C C5C -179.1(3) .
N1B C5B C6B C2B -1.0(6) .
C3B C2B C6B C5B 1.5(5) .
C1B C2B C6B C5B -176.8(3) .
C6B C5B N1B C4B -1.1(6) .
C3B C4B N1B C5B 3.0(5) .
C6D C5D N1D C4D -0.6(5) .
C3D C4D N1D C5D -0.4(6) .
C6A C5A N1A C4A -1.3(4) .
C3A C4A N1A C5A 1.5(5) .
C3C C4C N1C C5C 0.6(4) .
C3C C4C N1C Mo1 -177.3(2) 4_575
C6C C5C N1C C4C -1.3(4) .
C6C C5C N1C Mo1 176.6(2) 4_575
O2B C1B O1B Mo1 4.6(4) .
C2B C1B O1B Mo1 -176.7(2) .
O2A C1A O1A Mo1 -2.6(3) .
C2A C1A O1A Mo1 177.30(17) .
O2C C1C O1C Mo1 -4.0(3) .
C2C C1C O1C Mo1 175.88(18) .
O2D C1D O1D Mo1 0.2(4) .
C2D C1D O1D Mo1 178.55(19) .
O1C C1C O2C Mo2 4.0(3) .
C2C C1C O2C Mo2 -175.93(18) .
O1A C1A O2A Mo2 4.0(3) .
C2A C1A O2A Mo2 -175.94(18) .
O1B C1B O2B Mo2 -3.5(4) .
C2B C1B O2B Mo2 177.81(19) .
O1D C1D O2D Mo2 -1.2(4) .
C2D C1D O2D Mo2 -179.52(19) .
C2S N1S C3S O1S 176.6(13) .
C1S N1S C3S O1S -1.2(8) .
C2S N1S C3S C4S -0.3(14) .
C1S N1S C3S C4S -178.1(7) .
C2' N1' C3' O1' 176(5) .
C1' N1' C3' O1' -5(3) .
C2' N1' C3' C4' 7(6) .
C1' N1' C3' C4' -174(3) .
C6S N2S C7S O2S 177.4(4) .
C5S N2S C7S O2S -3.9(6) .
C6S N2S C7S C8S -2.3(6) .
C5S N2S C7S C8S 176.4(4) .
C10S N3S C11S O3S -12.5(18) .
C9S N3S C11S O3S 162(2) .
C10S N3S C11S C12S 174.6(19) .
C9S N3S C11S C12S -10.4(18) .
