#------------------------------------------------------------------------------
#$Date: 2019-05-29 06:57:35 +0300 (Wed, 29 May 2019) $
#$Revision: 215584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/28/7232839.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_7232839
loop_
_publ_author_name
'Li, Minyuan M.'
'Claire, F. James'
'Solomos, Marina A.'
'Tenney, Stephanie M.'
'Ivanov, Sergei A.'
'Siegler, Maxime A.'
'Kempa, Thomas J.'
_publ_section_title
;
 Molecular chains of coordinated dimolybdenum isonicotinate paddlewheel
 clusters
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16492
_journal_paper_doi               10.1039/C9RA03572A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C27 H23 Mo2 N5 O9'
_chemical_formula_sum            'C27 H23 Mo2 N5 O9'
_chemical_formula_weight         753.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.799(3)
_cell_angle_beta                 92.248(3)
_cell_angle_gamma                99.262(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5571(3)
_cell_length_b                   11.9579(5)
_cell_length_c                   15.1881(5)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.92
_cell_volume                     1415.84(10)
_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 0.999
_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 (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
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            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       'small rod'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+1.5027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5123
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra03572a2.cif
_cod_data_source_block           xs1451a
_cod_database_code               7232839
_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 0.724
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_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, -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 0.89697(3) 0.43911(2) 0.45732(2) 0.01030(7) Uani 1 1 d . . . . .
C1A C 0.8473(3) 0.6942(3) 0.54264(19) 0.0140(6) Uani 1 1 d . . . . .
C2A C 0.7621(3) 0.7980(3) 0.56791(18) 0.0161(6) Uani 0.52(3) 1 d D U P A 1
C3A C 0.8402(16) 0.9168(9) 0.6193(8) 0.0249(18) Uani 0.52(3) 1 d D U P A 1
H3A H 0.9500 0.9332 0.6416 0.030 Uiso 0.52(3) 1 calc R U P A 1
N1A N 0.6016(17) 0.9948(13) 0.6086(10) 0.0269(15) Uani 0.52(3) 1 d D U P A 1
C4A C 0.7567(16) 1.0117(10) 0.6380(10) 0.026(2) Uani 0.52(3) 1 d D U P A 1
H4A H 0.8121 1.0930 0.6735 0.031 Uiso 0.52(3) 1 calc R U P A 1
C5A C 0.5284(18) 0.8783(14) 0.5587(9) 0.022(2) Uani 0.52(3) 1 d D U P A 1
H5A H 0.4185 0.8640 0.5371 0.026 Uiso 0.52(3) 1 calc R U P A 1
C6A C 0.6011(11) 0.7784(14) 0.5367(7) 0.0142(18) Uani 0.52(3) 1 d D U P A 1
H6A H 0.5431 0.6979 0.5011 0.017 Uiso 0.52(3) 1 calc R U P A 1
C2' C 0.7621(3) 0.7980(3) 0.56791(18) 0.0161(6) Uani 0.48(3) 1 d D U P A 2
C3' C 0.8346(17) 0.9123(9) 0.6377(8) 0.0242(18) Uani 0.48(3) 1 d D U P A 2
H3' H 0.9413 0.9248 0.6645 0.029 Uiso 0.48(3) 1 calc R U P A 2
N1' N 0.5988(18) 0.9961(13) 0.6327(10) 0.0269(15) Uani 0.48(3) 1 d D U P A 2
C4' C 0.7496(16) 1.0065(11) 0.6671(11) 0.026(2) Uani 0.48(3) 1 d D U P A 2
H4' H 0.8009 1.0830 0.7143 0.031 Uiso 0.48(3) 1 calc R U P A 2
C5' C 0.5316(18) 0.8869(15) 0.5664(10) 0.021(2) Uani 0.48(3) 1 d D U P A 2
H5' H 0.4248 0.8772 0.5410 0.026 Uiso 0.48(3) 1 calc R U P A 2
C6' C 0.6056(12) 0.7876(15) 0.5324(8) 0.015(2) Uani 0.48(3) 1 d D U P A 2
H6' H 0.5505 0.7125 0.4851 0.018 Uiso 0.48(3) 1 calc R U P A 2
O1A O 0.7732(2) 0.58726(17) 0.48932(13) 0.0126(4) Uani 1 1 d . . . . .
O2A O 0.9923(2) 0.71376(17) 0.57717(13) 0.0133(4) Uani 1 1 d . . . . .
C1B C 0.8871(3) 0.4612(3) 0.6529(2) 0.0131(6) Uani 1 1 d . . . . .
C2B C 0.8289(3) 0.4419(3) 0.7379(2) 0.0149(6) Uani 1 1 d . . . . .
C3B C 0.9000(3) 0.5199(3) 0.8289(2) 0.0170(6) Uani 1 1 d . . . . .
H3B H 0.9842 0.5864 0.8371 0.020 Uiso 1 1 calc R U . . .
C4B C 0.8458(4) 0.4986(3) 0.9066(2) 0.0216(7) Uani 1 1 d . . . . .
H4B H 0.8937 0.5534 0.9683 0.026 Uiso 1 1 calc R U . . .
C5B C 0.6641(4) 0.3318(3) 0.8129(2) 0.0298(8) Uani 1 1 d . . . . .
H5B H 0.5817 0.2649 0.8065 0.036 Uiso 1 1 calc R U . . .
C6B C 0.7079(4) 0.3462(3) 0.7302(2) 0.0228(7) Uani 1 1 d . . . . .
H6B H 0.6558 0.2913 0.6695 0.027 Uiso 1 1 calc R U . . .
N1B N 0.7296(3) 0.4054(3) 0.90057(19) 0.0290(7) Uani 1 1 d . . . . .
O1B O 0.8034(2) 0.40369(18) 0.57218(13) 0.0137(4) Uani 1 1 d . . . . .
O2B O 1.0187(2) 0.53267(17) 0.66348(13) 0.0130(4) Uani 1 1 d . . . . .
Mo2 Mo 0.06194(3) -0.07276(2) -0.03080(2) 0.01000(7) Uani 1 1 d . . . . .
C1C C 0.2556(3) 0.1303(3) 0.12949(19) 0.0121(6) Uani 1 1 d . . . . .
C2C C 0.3940(3) 0.1998(3) 0.20196(19) 0.0129(6) Uani 1 1 d . . . . .
C3C C 0.3870(3) 0.3140(3) 0.2706(2) 0.0153(6) Uani 1 1 d . . . . .
H3C H 0.2931 0.3474 0.2725 0.018 Uiso 1 1 calc R U . . .
C4C C 0.5181(3) 0.3784(3) 0.3360(2) 0.0167(6) Uani 1 1 d . . . . .
H4C H 0.5118 0.4561 0.3830 0.020 Uiso 1 1 calc R U . . .
C5C C 0.6597(3) 0.2266(3) 0.2695(2) 0.0148(6) Uani 1 1 d . . . . .
H5C H 0.7557 0.1961 0.2684 0.018 Uiso 1 1 calc R U . . .
C6C C 0.5337(3) 0.1556(3) 0.2022(2) 0.0133(6) Uani 1 1 d . . . . .
H6C H 0.5427 0.0775 0.1568 0.016 Uiso 1 1 calc R U . . .
N1C N 0.6534(3) 0.3362(2) 0.33601(16) 0.0133(5) Uani 1 1 d . . . . .
O1C O 0.2662(2) 0.02670(17) 0.06691(13) 0.0115(4) Uani 1 1 d . . . . .
O2C O 0.1329(2) 0.17824(17) 0.13128(13) 0.0109(4) Uani 1 1 d . . . . .
C1D C 0.1022(3) 0.0942(3) -0.13023(19) 0.0121(6) Uani 1 1 d . . . . .
C2D C 0.1531(3) 0.1454(3) -0.2026(2) 0.0129(6) Uani 1 1 d . . . . .
C3D C 0.1029(3) 0.2484(3) -0.2056(2) 0.0165(6) Uani 1 1 d . . . . .
H3D H 0.0342 0.2879 -0.1615 0.020 Uiso 1 1 calc R U . . .
C4D C 0.1542(4) 0.2931(3) -0.2735(2) 0.0198(7) Uani 1 1 d . . . . .
H4D H 0.1189 0.3640 -0.2745 0.024 Uiso 1 1 calc R U . . .
C5D C 0.2972(4) 0.1429(3) -0.3343(2) 0.0247(7) Uani 1 1 d . . . . .
H5D H 0.3654 0.1050 -0.3795 0.030 Uiso 1 1 calc R U . . .
C6D C 0.2529(3) 0.0909(3) -0.2691(2) 0.0198(7) Uani 1 1 d . . . . .
H6D H 0.2899 0.0199 -0.2698 0.024 Uiso 1 1 calc R U . . .
N1D N 0.2508(3) 0.2424(2) -0.33793(19) 0.0239(6) Uani 1 1 d . . . . .
O1D O 0.1474(2) -0.00308(17) -0.13211(13) 0.0126(4) Uani 1 1 d . . . . .
O2D O 0.0161(2) 0.15010(17) -0.06861(13) 0.0132(4) Uani 1 1 d . . . . .
C1S C 0.3718(4) -0.4362(3) -0.1301(2) 0.0227(8) Uani 0.942(3) 1 d D U P B 1
H1S1 H 0.3220 -0.4935 -0.1025 0.034 Uiso 0.942(3) 1 calc R U P B 1
H1S2 H 0.4604 -0.4676 -0.1642 0.034 Uiso 0.942(3) 1 calc R U P B 1
H1S3 H 0.2929 -0.4279 -0.1747 0.034 Uiso 0.942(3) 1 calc R U P B 1
C2S C 0.5797(4) -0.3029(3) 0.0016(3) 0.0247(8) Uani 0.942(3) 1 d D U P B 1
H2S1 H 0.6038 -0.2206 0.0522 0.037 Uiso 0.942(3) 1 calc R U P B 1
H2S2 H 0.6660 -0.3137 -0.0396 0.037 Uiso 0.942(3) 1 calc R U P B 1
H2S3 H 0.5697 -0.3645 0.0303 0.037 Uiso 0.942(3) 1 calc R U P B 1
N1S N 0.4314(6) -0.3173(5) -0.0545(5) 0.0151(7) Uani 0.942(3) 1 d D U P B 1
C3S C 0.3417(4) -0.2331(3) -0.0289(2) 0.0181(7) Uani 0.942(3) 1 d D U P B 1
H3S H 0.3810 -0.1596 0.0249 0.022 Uiso 0.942(3) 1 calc R U P B 1
O1S O 0.2080(2) -0.24353(19) -0.07085(15) 0.0198(5) Uani 0.942(3) 1 d D U P B 1
C1S' C 0.463(6) -0.180(4) 0.032(3) 0.0227(8) Uani 0.058(3) 1 d D U P B 2
H1S4 H 0.5685 -0.1695 0.0642 0.034 Uiso 0.058(3) 1 calc R U P B 2
H1S5 H 0.4622 -0.1141 0.0076 0.034 Uiso 0.058(3) 1 calc R U P B 2
H1S6 H 0.3827 -0.1756 0.0764 0.034 Uiso 0.058(3) 1 calc R U P B 2
C2S' C 0.533(5) -0.384(4) -0.065(4) 0.019(6) Uani 0.058(3) 1 d D U P B 2
H2S4 H 0.6288 -0.3458 -0.0195 0.029 Uiso 0.058(3) 1 calc R U P B 2
H2S5 H 0.4799 -0.4575 -0.0565 0.029 Uiso 0.058(3) 1 calc R U P B 2
H2S6 H 0.5621 -0.4058 -0.1301 0.029 Uiso 0.058(3) 1 calc R U P B 2
N1S' N 0.427(11) -0.299(8) -0.048(10) 0.018(4) Uani 0.058(3) 1 d D U P B 2
C3S' C 0.286(4) -0.326(3) -0.100(3) 0.019(3) Uani 0.058(3) 1 d D U P B 2
H3S' H 0.2493 -0.4006 -0.1535 0.022 Uiso 0.058(3) 1 calc R U P B 2
O1S' O 0.2080(2) -0.24353(19) -0.07085(15) 0.0198(5) Uani 0.058(3) 1 d D U P B
2
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
O2A Mo1 O1B 90.63(7) 2_766 .
O2A Mo1 O2B 88.82(7) 2_766 2_766
O1B Mo1 O2B 176.90(7) . 2_766
O2A Mo1 O1A 176.95(7) 2_766 .
O1B Mo1 O1A 88.48(7) . .
O2B Mo1 O1A 91.91(7) 2_766 .
O2A Mo1 Mo1 92.88(5) 2_766 2_766
O1B Mo1 Mo1 93.59(5) . 2_766
O2B Mo1 Mo1 89.49(5) 2_766 2_766
O1A Mo1 Mo1 90.10(5) . 2_766
O2A Mo1 N1C 97.01(7) 2_766 .
O1B Mo1 N1C 97.90(7) . .
O2B Mo1 N1C 79.14(7) 2_766 .
O1A Mo1 N1C 80.22(7) . .
Mo1 Mo1 N1C 164.73(6) 2_766 .
O1A C1A O2A 121.9(3) . .
O1A C1A C2' 119.2(2) . .
O2A C1A C2' 118.9(2) . .
O1A C1A C2A 119.2(2) . .
O2A C1A C2A 118.9(2) . .
C3A C2A C6A 118.4(9) . .
C3A C2A C1A 121.3(6) . .
C6A C2A C1A 120.3(7) . .
C2A C3A C4A 119.2(9) . .
C2A C3A H3A 120.4 . .
C4A C3A H3A 120.4 . .
C4A N1A C5A 116.1(10) . .
N1A C4A C3A 123.4(9) . .
N1A C4A H4A 118.3 . .
C3A C4A H4A 118.3 . .
N1A C5A C6A 124.6(12) . .
N1A C5A H5A 117.7 . .
C6A C5A H5A 117.7 . .
C5A C6A C2A 118.3(11) . .
C5A C6A H6A 120.9 . .
C2A C6A H6A 120.9 . .
C6' C2' C3' 116.6(9) . .
C6' C2' C1A 123.6(7) . .
C3' C2' C1A 119.6(7) . .
C4' C3' C2' 119.5(10) . .
C4' C3' H3' 120.3 . .
C2' C3' H3' 120.3 . .
C5' N1' C4' 116.0(10) . .
N1' C4' C3' 123.8(10) . .
N1' C4' H4' 118.1 . .
C3' C4' H4' 118.1 . .
N1' C5' C6' 124.8(13) . .
N1' C5' H5' 117.6 . .
C6' C5' H5' 117.6 . .
C5' C6' C2' 119.4(11) . .
C5' C6' H6' 120.3 . .
C2' C6' H6' 120.3 . .
C1A O1A Mo1 118.32(17) . .
C1A O2A Mo1 116.84(17) . 2_766
O2B C1B O1B 123.0(3) . .
O2B C1B C2B 118.3(2) . .
O1B C1B C2B 118.7(3) . .
C6B C2B C3B 118.1(3) . .
C6B C2B C1B 122.0(3) . .
C3B C2B C1B 119.9(3) . .
C4B C3B C2B 118.8(3) . .
C4B C3B H3B 120.6 . .
C2B C3B H3B 120.6 . .
N1B C4B C3B 124.1(3) . .
N1B C4B H4B 118.0 . .
C3B C4B H4B 118.0 . .
N1B C5B C6B 124.6(3) . .
N1B C5B H5B 117.7 . .
C6B C5B H5B 117.7 . .
C2B C6B C5B 118.5(3) . .
C2B C6B H6B 120.7 . .
C5B C6B H6B 120.7 . .
C5B N1B C4B 116.0(3) . .
C1B O1B Mo1 115.29(17) . .
C1B O2B Mo1 118.65(17) . 2_766
O2C Mo2 O1D 88.13(7) 2 .
O2C Mo2 O1C 176.92(7) 2 .
O1D Mo2 O1C 91.35(7) . .
O2C Mo2 Mo2 92.34(5) 2 2
O1D Mo2 Mo2 92.75(5) . 2
O1C Mo2 Mo2 90.71(5) . 2
O2C Mo2 O2D 92.14(7) 2 2
O1D Mo2 O2D 176.89(7) . 2
O1C Mo2 O2D 88.21(7) . 2
Mo2 Mo2 O2D 90.34(5) 2 2
O2C Mo2 O1S' 93.12(7) 2 .
O1D Mo2 O1S' 97.35(7) . .
O1C Mo2 O1S' 83.93(7) . .
Mo2 Mo2 O1S' 168.66(5) 2 .
O2D Mo2 O1S' 79.54(7) 2 .
O2C Mo2 O1S 93.12(7) 2 .
O1D Mo2 O1S 97.35(7) . .
O1C Mo2 O1S 83.93(7) . .
Mo2 Mo2 O1S 168.66(5) 2 .
O2D Mo2 O1S 79.54(7) 2 .
O1C C1C O2C 122.7(2) . .
O1C C1C C2C 118.7(2) . .
O2C C1C C2C 118.6(2) . .
C6C C2C C3C 118.1(3) . .
C6C C2C C1C 121.9(2) . .
C3C C2C C1C 120.1(3) . .
C4C C3C C2C 119.2(3) . .
C4C C3C H3C 120.4 . .
C2C C3C H3C 120.4 . .
N1C C4C C3C 122.8(3) . .
N1C C4C H4C 118.6 . .
C3C C4C H4C 118.6 . .
N1C C5C C6C 123.3(3) . .
N1C C5C H5C 118.4 . .
C6C C5C H5C 118.4 . .
C5C C6C C2C 118.9(3) . .
C5C C6C H6C 120.5 . .
C2C C6C H6C 120.5 . .
C4C N1C C5C 117.7(2) . .
C4C N1C Mo1 126.05(18) . .
C5C N1C Mo1 116.20(18) . .
C1C O1C Mo2 117.26(16) . .
C1C O2C Mo2 116.84(17) . 2
O2D C1D O1D 122.6(3) . .
O2D C1D C2D 118.5(3) . .
O1D C1D C2D 118.9(2) . .
C3D C2D C6D 118.0(3) . .
C3D C2D C1D 121.2(3) . .
C6D C2D C1D 120.9(3) . .
C4D C3D C2D 119.1(3) . .
C4D C3D H3D 120.4 . .
C2D C3D H3D 120.4 . .
N1D C4D C3D 123.9(3) . .
N1D C4D H4D 118.1 . .
C3D C4D H4D 118.1 . .
N1D C5D C6D 124.5(3) . .
N1D C5D H5D 117.7 . .
C6D C5D H5D 117.7 . .
C5D C6D C2D 118.4(3) . .
C5D C6D H6D 120.8 . .
C2D C6D H6D 120.8 . .
C5D N1D C4D 116.1(3) . .
C1D O1D Mo2 116.28(17) . .
C1D O2D Mo2 118.00(18) . 2
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 121.2(3) . .
C3S N1S C1S 120.6(3) . .
C2S N1S C1S 117.4(3) . .
O1S C3S N1S 124.3(3) . .
O1S C3S H3S 117.9 . .
N1S C3S H3S 117.9 . .
C3S O1S Mo2 122.3(2) . .
N1S' C1S' H1S4 109.5 . .
N1S' C1S' H1S5 109.5 . .
H1S4 C1S' H1S5 109.5 . .
N1S' C1S' H1S6 109.5 . .
H1S4 C1S' H1S6 109.5 . .
H1S5 C1S' H1S6 109.5 . .
N1S' C2S' H2S4 109.5 . .
N1S' C2S' H2S5 109.5 . .
H2S4 C2S' H2S5 109.5 . .
N1S' C2S' H2S6 109.5 . .
H2S4 C2S' H2S6 109.5 . .
H2S5 C2S' H2S6 109.5 . .
C3S' N1S' C2S' 122(3) . .
C3S' N1S' C1S' 117(2) . .
C2S' N1S' C1S' 121(3) . .
O1S' C3S' N1S' 112(2) . .
O1S' C3S' H3S' 123.9 . .
N1S' C3S' H3S' 123.9 . .
C3S' O1S' Mo2 172(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2A 2.0971(19) 2_766
Mo1 O1B 2.1006(19) .
Mo1 O2B 2.1180(19) 2_766
Mo1 O1A 2.1217(19) .
Mo1 Mo1 2.1219(5) 2_766
Mo1 N1C 2.538(2) .
C1A O1A 1.274(3) .
C1A O2A 1.278(3) .
C1A C2' 1.477(4) .
C1A C2A 1.477(4) .
C2A C3A 1.379(9) .
C2A C6A 1.392(10) .
C3A C4A 1.385(10) .
C3A H3A 0.9500 .
N1A C4A 1.343(10) .
N1A C5A 1.344(10) .
C4A H4A 0.9500 .
C5A C6A 1.373(10) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C2' C6' 1.392(11) .
C2' C3' 1.406(10) .
C3' C4' 1.383(10) .
C3' H3' 0.9500 .
N1' C5' 1.336(10) .
N1' C4' 1.341(10) .
C4' H4' 0.9500 .
C5' C6' 1.375(10) .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
O2A Mo1 2.0971(19) 2_766
C1B O2B 1.264(3) .
C1B O1B 1.279(3) .
C1B C2B 1.485(4) .
C2B C6B 1.380(4) .
C2B C3B 1.393(4) .
C3B C4B 1.380(4) .
C3B H3B 0.9500 .
C4B N1B 1.342(4) .
C4B H4B 0.9500 .
C5B N1B 1.332(4) .
C5B C6B 1.387(4) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
O2B Mo1 2.1180(19) 2_766
Mo2 O2C 2.0959(18) 2
Mo2 O1D 2.1074(19) .
Mo2 O1C 2.1183(17) .
Mo2 Mo2 2.1189(5) 2
Mo2 O2D 2.1210(19) 2
Mo2 O1S' 2.462(2) .
Mo2 O1S 2.462(2) .
C1C O1C 1.271(3) .
C1C O2C 1.272(3) .
C1C C2C 1.485(4) .
C2C C6C 1.383(4) .
C2C C3C 1.389(4) .
C3C C4C 1.380(4) .
C3C H3C 0.9500 .
C4C N1C 1.335(4) .
C4C H4C 0.9500 .
C5C N1C 1.336(3) .
C5C C6C 1.379(4) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2C Mo2 2.0959(18) 2
C1D O2D 1.270(3) .
C1D O1D 1.275(3) .
C1D C2D 1.491(4) .
C2D C3D 1.384(4) .
C2D C6D 1.390(4) .
C3D C4D 1.383(4) .
C3D H3D 0.9500 .
C4D N1D 1.339(4) .
C4D H4D 0.9500 .
C5D N1D 1.332(4) .
C5D C6D 1.386(4) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
O2D Mo2 2.1209(19) 2
C1S N1S 1.452(4) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S N1S 1.451(4) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N1S C3S 1.318(4) .
C3S O1S 1.252(4) .
C3S H3S 0.9500 .
C1S' N1S' 1.46(2) .
C1S' H1S4 0.9800 .
C1S' H1S5 0.9800 .
C1S' H1S6 0.9800 .
C2S' N1S' 1.431(19) .
C2S' H2S4 0.9800 .
C2S' H2S5 0.9800 .
C2S' H2S6 0.9800 .
N1S' C3S' 1.338(19) .
C3S' O1S' 1.233(19) .
C3S' H3S' 0.9500 .
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
O1A C1A C2A C3A -175.0(6) .
O2A C1A C2A C3A 7.0(7) .
O1A C1A C2A C6A 2.4(6) .
O2A C1A C2A C6A -175.7(5) .
C6A C2A C3A C4A 0.02(10) .
C1A C2A C3A C4A 177.4(4) .
C5A N1A C4A C3A 0.01(17) .
C2A C3A C4A N1A -0.02(16) .
C4A N1A C5A C6A 0.00(19) .
N1A C5A C6A C2A 0.0(2) .
C3A C2A C6A C5A -0.01(16) .
C1A C2A C6A C5A -177.4(4) .
O1A C1A C2' C6' -3.7(7) .
O2A C1A C2' C6' 178.3(6) .
O1A C1A C2' C3' 170.5(6) .
O2A C1A C2' C3' -7.6(7) .
C6' C2' C3' C4' -0.01(10) .
C1A C2' C3' C4' -174.6(4) .
C5' N1' C4' C3' -0.02(17) .
C2' C3' C4' N1' 0.01(16) .
C4' N1' C5' C6' 0.01(19) .
N1' C5' C6' C2' 0.0(2) .
C3' C2' C6' C5' 0.00(16) .
C1A C2' C6' C5' 174.3(5) .
O2A C1A O1A Mo1 -0.4(3) .
C2' C1A O1A Mo1 -178.35(17) .
C2A C1A O1A Mo1 -178.35(17) .
O1A C1A O2A Mo1 -0.4(3) 2_766
C2' C1A O2A Mo1 177.60(18) 2_766
C2A C1A O2A Mo1 177.60(18) 2_766
O2B C1B C2B C6B -164.8(3) .
O1B C1B C2B C6B 14.2(4) .
O2B C1B C2B C3B 13.4(4) .
O1B C1B C2B C3B -167.5(3) .
C6B C2B C3B C4B -0.5(4) .
C1B C2B C3B C4B -178.8(3) .
C2B C3B C4B N1B 1.2(5) .
C3B C2B C6B C5B -0.5(4) .
C1B C2B C6B C5B 177.8(3) .
N1B C5B C6B C2B 0.9(5) .
C6B C5B N1B C4B -0.2(5) .
C3B C4B N1B C5B -0.9(5) .
O2B C1B O1B Mo1 -1.3(3) .
C2B C1B O1B Mo1 179.63(18) .
O1B C1B O2B Mo1 1.0(3) 2_766
C2B C1B O2B Mo1 179.99(18) 2_766
O1C C1C C2C C6C 0.8(4) .
O2C C1C C2C C6C -177.5(3) .
O1C C1C C2C C3C 179.2(3) .
O2C C1C C2C C3C 0.8(4) .
C6C C2C C3C C4C -0.2(4) .
C1C C2C C3C C4C -178.6(3) .
C2C C3C C4C N1C 0.6(5) .
N1C C5C C6C C2C 1.1(4) .
C3C C2C C6C C5C -0.6(4) .
C1C C2C C6C C5C 177.8(3) .
C3C C4C N1C C5C -0.2(4) .
C3C C4C N1C Mo1 -176.3(2) .
C6C C5C N1C C4C -0.7(4) .
C6C C5C N1C Mo1 175.8(2) .
O2C C1C O1C Mo2 -4.6(4) .
C2C C1C O1C Mo2 177.16(18) .
O1C C1C O2C Mo2 4.2(3) 2
C2C C1C O2C Mo2 -177.57(18) 2
O2D C1D C2D C3D -2.6(4) .
O1D C1D C2D C3D 177.8(2) .
O2D C1D C2D C6D 177.2(3) .
O1D C1D C2D C6D -2.3(4) .
C6D C2D C3D C4D -0.4(4) .
C1D C2D C3D C4D 179.5(3) .
C2D C3D C4D N1D 0.1(5) .
N1D C5D C6D C2D 0.1(5) .
C3D C2D C6D C5D 0.3(4) .
C1D C2D C6D C5D -179.6(3) .
C6D C5D N1D C4D -0.3(5) .
C3D C4D N1D C5D 0.2(5) .
O2D C1D O1D Mo2 2.9(3) .
C2D C1D O1D Mo2 -177.54(18) .
O1D C1D O2D Mo2 -2.6(3) 2
C2D C1D O2D Mo2 177.91(17) 2
C2S N1S C3S O1S -175.4(6) .
C1S N1S C3S O1S -6.0(12) .
N1S C3S O1S Mo2 -172.5(6) .
C2S' N1S' C3S' O1S' 176(12) .
C1S' N1S' C3S' O1S' 0(18) .
