#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232970
loop_
_publ_author_name
'Amarante, Tatiana R.'
'Fernandes, José A.'
'Gonçalves, Isabel S.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Tris(4,4'-di-tert-butyl-2,2'-bipyridine-κ²N,N')molybdenum(II)
 μ₆-oxido-dodeca-μ₂-oxido-hexaoxidohexamolybdate(VI) acetonitrile
 tetrasolvate
;
_journal_coeditor_code           TK5024
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1828
_journal_page_last               m1829
_journal_paper_doi               10.1107/S1600536811049385
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C18 H24 N2)3] [Mo6 O19], 4C2 H3 N'
_chemical_formula_moiety         'C54 H72 Mo N6 2+, Mo6 O19 2-, 4(C2 H3 N)'
_chemical_formula_sum            'C62 H84 Mo7 N10 O19'
_chemical_formula_weight         1944.97
_chemical_name_systematic
;
Tris(4,4'-di-tert-butyl-2,2'-bipyridine-
κ²N,N')molybdenum(II)
μ₆-oxido-dodeca-μ₂-oxido-hexaoxidohexamolybdate(VI) acetonitrile
tetrasolvate
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.144(3)
_cell_angle_beta                 103.862(2)
_cell_angle_gamma                107.547(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4202(8)
_cell_length_b                   16.3205(9)
_cell_length_c                   17.1122(10)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.46
_cell_volume                     3715.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            209835
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.294
_refine_diff_density_min         -3.956
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         22527
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+12.1066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                17706
_reflns_number_total             22527
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk5024.cif
_cod_data_source_block           I
_cod_database_code               2232970
_cod_database_fobs_code          2232970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.99683(3) 0.24876(3) 0.75335(2) 0.03534(9) Uani d . 1 1 . .
Mo Mo2 0.61312(2) 0.99765(2) 0.42363(2) 0.03034(8) Uani d . 1 1 . .
Mo Mo3 0.40308(2) 1.04781(2) 0.39193(2) 0.03038(8) Uani d . 1 1 . .
Mo Mo4 0.40962(2) 0.85933(2) 0.45345(2) 0.02699(8) Uani d . 1 1 . .
Mo Mo5 0.62578(3) 0.47005(3) 1.09704(2) 0.03444(9) Uani d . 1 1 . .
Mo Mo6 0.60936(3) 0.54152(2) 0.91657(2) 0.03324(9) Uani d . 1 1 . .
Mo Mo7 0.44810(3) 0.36044(2) 0.94262(2) 0.03202(8) Uani d . 1 1 . .
O O1 0.5068(2) 0.8872(2) 0.39356(17) 0.0319(6) Uani d . 1 1 . .
O O2 0.5081(2) 1.0402(2) 0.35091(17) 0.0347(6) Uani d . 1 1 . .
O O3 0.3406(2) 0.9289(2) 0.37963(17) 0.0323(6) Uani d . 1 1 . .
O O4 0.5000 1.0000 0.5000 0.0235(7) Uani d S 1 2 . .
O O5 0.6645(2) 0.9530(2) 0.51771(18) 0.0333(6) Uani d . 1 1 . .
O O6 0.6889(3) 0.9911(2) 0.3638(2) 0.0444(8) Uani d . 1 1 . .
O O7 0.6644(2) 1.1105(2) 0.47321(18) 0.0322(6) Uani d . 1 1 . .
O O8 0.3311(3) 1.0869(2) 0.3187(2) 0.0473(8) Uani d . 1 1 . .
O O9 0.5019(2) 0.8446(2) 0.54449(18) 0.0328(6) Uani d . 1 1 . .
O O10 0.3399(2) 0.7580(2) 0.41485(19) 0.0358(6) Uani d . 1 1 . .
O O11 0.6876(2) 0.5073(2) 1.0047(2) 0.0387(7) Uani d . 1 1 . .
O O12 0.5612(2) 0.3641(2) 1.0337(2) 0.0395(7) Uani d . 1 1 . .
O O13 0.5383(2) 0.4161(2) 0.8841(2) 0.0383(7) Uani d . 1 1 . .
O O14 0.5000 0.5000 1.0000 0.0268(7) Uani d S 1 2 . .
O O15 0.7210(3) 0.4530(3) 1.1671(2) 0.0492(9) Uani d . 1 1 . .
O O16 0.5231(2) 0.4508(2) 1.14961(19) 0.0397(7) Uani d . 1 1 . .
O O17 0.6230(2) 0.6448(2) 0.9692(2) 0.0381(7) Uani d . 1 1 . .
O O18 0.6811(3) 0.5688(3) 0.8502(2) 0.0496(9) Uani d . 1 1 . .
O O19 0.3487(2) 0.4064(2) 0.88400(19) 0.0368(7) Uani d . 1 1 . .
O O20 0.4043(3) 0.2565(2) 0.9048(2) 0.0444(8) Uani d . 1 1 . .
N N1 0.9233(2) 0.2980(2) 0.65073(19) 0.0254(6) Uani d . 1 1 . .
N N2 1.0224(2) 0.3776(2) 0.79494(18) 0.0238(6) Uani d . 1 1 . .
N N3 0.8733(2) 0.20271(19) 0.80264(17) 0.0210(5) Uani d . 1 1 . .
N N4 1.0600(2) 0.2127(2) 0.86745(19) 0.0235(6) Uani d . 1 1 . .
N N5 0.9833(2) 0.1286(2) 0.6943(2) 0.0267(6) Uani d . 1 1 . .
N N6 1.1307(2) 0.27394(19) 0.71597(18) 0.0217(5) Uani d . 1 1 . .
C C1 0.8802(3) 0.2555(3) 0.5772(2) 0.0319(8) Uani d . 1 1 . .
H H1 0.8757 0.1965 0.5707 0.038 Uiso calc R 1 1 . .
C C2 0.8421(3) 0.2944(4) 0.5105(3) 0.0404(11) Uani d . 1 1 . .
H H2 0.8131 0.2623 0.4595 0.048 Uiso calc R 1 1 . .
C C3 0.8464(3) 0.3794(4) 0.5181(3) 0.0435(11) Uani d . 1 1 . .
C C4 0.8899(3) 0.4232(3) 0.5950(3) 0.0401(10) Uani d . 1 1 . .
H H4 0.8929 0.4816 0.6031 0.048 Uiso calc R 1 1 . .
C C5 0.9286(3) 0.3813(3) 0.6597(2) 0.0283(7) Uani d . 1 1 . .
C C6 0.9795(3) 0.4249(2) 0.7413(2) 0.0277(7) Uani d . 1 1 . .
C C7 0.9852(4) 0.5087(3) 0.7627(3) 0.0417(10) Uani d . 1 1 . .
H H7 0.9541 0.5405 0.7242 0.050 Uiso calc R 1 1 . .
C C8 1.0366(4) 0.5466(3) 0.8404(3) 0.0448(11) Uani d . 1 1 . .
C C9 1.0783(4) 0.4972(3) 0.8944(3) 0.0392(10) Uani d . 1 1 . .
H H9 1.1128 0.5202 0.9482 0.047 Uiso calc R 1 1 . .
C C10 1.0699(3) 0.4140(3) 0.8700(2) 0.0303(8) Uani d . 1 1 . .
H H10 1.0992 0.3810 0.9082 0.036 Uiso calc R 1 1 . .
C C11 0.8025(5) 0.4227(5) 0.4454(4) 0.070(2) Uani d . 1 1 . .
C C12 0.8343(7) 0.4023(7) 0.3717(4) 0.099(3) Uani d . 1 1 . .
H H12A 0.9078 0.4193 0.3841 0.149 Uiso calc R 1 1 . .
H H12B 0.8096 0.4342 0.3272 0.149 Uiso calc R 1 1 . .
H H12C 0.8062 0.3403 0.3560 0.149 Uiso calc R 1 1 . .
C C13 0.6889(5) 0.3903(7) 0.4301(6) 0.108(4) Uani d . 1 1 . .
H H13A 0.6656 0.3272 0.4229 0.162 Uiso calc R 1 1 . .
H H13B 0.6586 0.4136 0.3813 0.162 Uiso calc R 1 1 . .
H H13C 0.6693 0.4093 0.4764 0.162 Uiso calc R 1 1 . .
C C14 0.8397(7) 0.5214(6) 0.4618(5) 0.101(3) Uani d . 1 1 . .
H H14A 0.8149 0.5376 0.5062 0.152 Uiso calc R 1 1 . .
H H14B 0.8146 0.5476 0.4131 0.152 Uiso calc R 1 1 . .
H H14C 0.9134 0.5418 0.4766 0.152 Uiso calc R 1 1 . .
C C15 1.0444(6) 0.6384(4) 0.8650(4) 0.0672(19) Uani d . 1 1 . .
C C16 1.1517(8) 0.6888(5) 0.9009(7) 0.122(4) Uani d U 1 1 . .
H H16A 1.1738 0.6710 0.9550 0.183 Uiso calc R 1 1 . .
H H16B 1.1588 0.7504 0.9044 0.183 Uiso calc R 1 1 . .
H H16C 1.1932 0.6780 0.8667 0.183 Uiso calc R 1 1 . .
C C17 0.9779(6) 0.6346(4) 0.9231(4) 0.070(2) Uani d U 1 1 . .
H H17A 0.9075 0.6056 0.8949 0.106 Uiso calc R 1 1 . .
H H17B 0.9853 0.6932 0.9427 0.106 Uiso calc R 1 1 . .
H H17C 0.9981 0.6024 0.9689 0.106 Uiso calc R 1 1 . .
C C18 1.0087(11) 0.6861(5) 0.7917(6) 0.127(5) Uani d U 1 1 . .
H H18A 1.0446 0.6821 0.7506 0.191 Uiso calc R 1 1 . .
H H18B 1.0226 0.7469 0.8089 0.191 Uiso calc R 1 1 . .
H H18C 0.9363 0.6597 0.7690 0.191 Uiso calc R 1 1 . .
C C19 0.7789(3) 0.1996(3) 0.7651(2) 0.0259(7) Uani d . 1 1 . .
H H19 0.7669 0.2197 0.7127 0.031 Uiso calc R 1 1 . .
C C20 0.6987(3) 0.1684(3) 0.7992(2) 0.0301(8) Uani d . 1 1 . .
H H20 0.6330 0.1661 0.7699 0.036 Uiso calc R 1 1 . .
C C21 0.7144(3) 0.1405(3) 0.8764(2) 0.0289(7) Uani d . 1 1 A .
C C22 0.8135(3) 0.1458(2) 0.9165(2) 0.0244(7) Uani d . 1 1 . .
H H22 0.8279 0.1288 0.9700 0.029 Uiso calc R 1 1 . .
C C23 0.8901(2) 0.1759(2) 0.8780(2) 0.0203(6) Uani d . 1 1 . .
C C24 0.9968(2) 0.1808(2) 0.9155(2) 0.0199(6) Uani d . 1 1 . .
C C25 1.0304(3) 0.1568(2) 0.9913(2) 0.0237(6) Uani d . 1 1 . .
H H25 0.9844 0.1351 1.0235 0.028 Uiso calc R 1 1 . .
C C26 1.1327(3) 0.1641(2) 1.0216(2) 0.0259(7) Uani d . 1 1 B .
C C27 1.1951(3) 0.1945(3) 0.9713(2) 0.0297(8) Uani d . 1 1 . .
H H27 1.2643 0.1991 0.9885 0.036 Uiso calc R 1 1 . .
C C28 1.1570(3) 0.2183(3) 0.8961(2) 0.0294(8) Uani d . 1 1 . .
H H28 1.2017 0.2398 0.8628 0.035 Uiso calc R 1 1 . .
C C29 0.6257(3) 0.1030(3) 0.9135(3) 0.0362(9) Uani d . 1 1 . .
C C30 0.6580(5) 0.0679(5) 0.9960(4) 0.0426(17) Uani d P 0.707(9) 1 A -1
H H30A 0.6887 0.0232 0.9892 0.064 Uiso calc PR 0.707(9) 1 A -1
H H30B 0.5990 0.0432 1.0172 0.064 Uiso calc PR 0.707(9) 1 A -1
H H30C 0.7068 0.1150 1.0340 0.064 Uiso calc PR 0.707(9) 1 A -1
C C31 0.5490(5) 0.0297(6) 0.8561(5) 0.051(2) Uani d P 0.707(9) 1 A -1
H H31A 0.5190 0.0529 0.8071 0.077 Uiso calc PR 0.707(9) 1 A -1
H H31B 0.4963 -0.0007 0.8822 0.077 Uiso calc PR 0.707(9) 1 A -1
H H31C 0.5821 -0.0104 0.8418 0.077 Uiso calc PR 0.707(9) 1 A -1
C C32 0.5837(6) 0.1759(6) 0.9269(5) 0.0494(19) Uani d P 0.707(9) 1 A -1
H H32A 0.6355 0.2215 0.9647 0.074 Uiso calc PR 0.707(9) 1 A -1
H H32B 0.5253 0.1535 0.9494 0.074 Uiso calc PR 0.707(9) 1 A -1
H H32C 0.5633 0.1995 0.8753 0.074 Uiso calc PR 0.707(9) 1 A -1
C C30' 0.6101(14) 0.0063(12) 0.9219(15) 0.057(6) Uani d P 0.293(9) 1 A -2
H H30D 0.5505 -0.0188 0.9424 0.086 Uiso calc PR 0.293(9) 1 A -2
H H30E 0.6692 -0.0013 0.9597 0.086 Uiso calc PR 0.293(9) 1 A -2
H H30F 0.6006 -0.0227 0.8691 0.086 Uiso calc PR 0.293(9) 1 A -2
C C31' 0.5185(13) 0.1027(18) 0.8539(13) 0.065(7) Uani d P 0.293(9) 1 A -2
H H31D 0.5101 0.0747 0.8009 0.098 Uiso calc PR 0.293(9) 1 A -2
H H31E 0.5176 0.1622 0.8479 0.098 Uiso calc PR 0.293(9) 1 A -2
H H31F 0.4634 0.0712 0.8772 0.098 Uiso calc PR 0.293(9) 1 A -2
C C32' 0.6384(16) 0.1491(15) 0.9917(13) 0.061(6) Uani d P 0.293(9) 1 A -2
H H32D 0.5749 0.1309 1.0078 0.091 Uiso calc PR 0.293(9) 1 A -2
H H32E 0.6581 0.2113 0.9864 0.091 Uiso calc PR 0.293(9) 1 A -2
H H32F 0.6907 0.1355 1.0329 0.091 Uiso calc PR 0.293(9) 1 A -2
C C33 1.1731(3) 0.1390(3) 1.1056(2) 0.0326(8) Uani d . 1 1 . .
C C34 1.1487(5) 0.1907(4) 1.1679(3) 0.0394(14) Uani d P 0.769(8) 1 B -3
H H34A 1.0757 0.1781 1.1570 0.059 Uiso calc PR 0.769(8) 1 B -3
H H34B 1.1802 0.2524 1.1647 0.059 Uiso calc PR 0.769(8) 1 B -3
H H34C 1.1745 0.1747 1.2221 0.059 Uiso calc PR 0.769(8) 1 B -3
C C35 1.1306(5) 0.0446(4) 1.1088(4) 0.0413(15) Uani d P 0.769(8) 1 B -3
H H35A 1.0583 0.0297 1.1045 0.062 Uiso calc PR 0.769(8) 1 B -3
H H35B 1.1637 0.0274 1.1602 0.062 Uiso calc PR 0.769(8) 1 B -3
H H35C 1.1415 0.0144 1.0640 0.062 Uiso calc PR 0.769(8) 1 B -3
C C36 1.2911(5) 0.1643(5) 1.1269(4) 0.0484(18) Uani d P 0.769(8) 1 B -3
H H36A 1.3160 0.1517 1.1826 0.073 Uiso calc PR 0.769(8) 1 B -3
H H36B 1.3195 0.2260 1.1214 0.073 Uiso calc PR 0.769(8) 1 B -3
H H36C 1.3112 0.1310 1.0899 0.073 Uiso calc PR 0.769(8) 1 B -3
C C34' 1.072(2) 0.0766(17) 1.1417(13) 0.051(6) Uani d P 0.231(8) 1 B -4
H H34D 1.0981 0.0539 1.1925 0.077 Uiso calc PR 0.231(8) 1 B -4
H H34E 1.0304 0.0286 1.1017 0.077 Uiso calc PR 0.231(8) 1 B -4
H H34F 1.0318 0.1125 1.1512 0.077 Uiso calc PR 0.231(8) 1 B -4
C C35' 1.220(2) 0.0699(15) 1.0977(13) 0.050(7) Uani d P 0.231(8) 1 B -4
H H35D 1.2573 0.0830 1.0560 0.076 Uiso calc PR 0.231(8) 1 B -4
H H35E 1.1670 0.0142 1.0824 0.076 Uiso calc PR 0.231(8) 1 B -4
H H35F 1.2658 0.0673 1.1494 0.076 Uiso calc PR 0.231(8) 1 B -4
C C36' 1.2255(17) 0.2049(12) 1.1630(10) 0.038(5) Uani d P 0.231(8) 1 B -4
H H36D 1.2510 0.1818 1.2136 0.056 Uiso calc PR 0.231(8) 1 B -4
H H36E 1.1813 0.2375 1.1717 0.056 Uiso calc PR 0.231(8) 1 B -4
H H36F 1.2821 0.2431 1.1452 0.056 Uiso calc PR 0.231(8) 1 B -4
C C37 0.9049(3) 0.0565(3) 0.6843(3) 0.0324(8) Uani d . 1 1 . .
H H37 0.8451 0.0604 0.6961 0.039 Uiso calc R 1 1 . .
C C38 0.9063(3) -0.0231(3) 0.6579(3) 0.0330(8) Uani d . 1 1 . .
H H38 0.8478 -0.0719 0.6503 0.040 Uiso calc R 1 1 . .
C C39 0.9934(3) -0.0316(2) 0.6425(2) 0.0279(7) Uani d . 1 1 . .
C C40 1.0754(3) 0.0438(2) 0.6528(2) 0.0272(7) Uani d . 1 1 . .
H H40 1.1367 0.0412 0.6431 0.033 Uiso calc R 1 1 . .
C C41 1.0677(3) 0.1224(2) 0.6770(2) 0.0233(6) Uani d . 1 1 . .
C C42 1.1493(3) 0.2056(2) 0.6846(2) 0.0217(6) Uani d . 1 1 . .
C C43 1.2370(3) 0.2160(2) 0.6605(2) 0.0262(7) Uani d . 1 1 . .
H H43 1.2486 0.1673 0.6391 0.031 Uiso calc R 1 1 . .
C C44 1.3089(3) 0.2975(3) 0.6675(2) 0.0259(7) Uani d . 1 1 . .
C C45 1.2886(3) 0.3659(2) 0.7003(2) 0.0256(7) Uani d . 1 1 . .
H H45 1.3353 0.4223 0.7067 0.031 Uiso calc R 1 1 . .
C C46 1.1997(3) 0.3517(2) 0.7237(2) 0.0239(7) Uani d . 1 1 . .
H H46 1.1872 0.3993 0.7463 0.029 Uiso calc R 1 1 . .
C C47 1.0013(4) -0.1181(3) 0.6144(3) 0.0361(9) Uani d . 1 1 . .
C C48 0.9069(5) -0.1927(4) 0.6133(5) 0.072(2) Uani d . 1 1 . .
H H48A 0.8500 -0.1852 0.5725 0.108 Uiso calc R 1 1 . .
H H48B 0.8926 -0.1936 0.6665 0.108 Uiso calc R 1 1 . .
H H48C 0.9173 -0.2471 0.6000 0.108 Uiso calc R 1 1 . .
C C49 1.0902(5) -0.1373(4) 0.6736(5) 0.0699(19) Uani d . 1 1 . .
H H49A 1.0912 -0.1951 0.6592 0.105 Uiso calc R 1 1 . .
H H49B 1.0823 -0.1344 0.7288 0.105 Uiso calc R 1 1 . .
H H49C 1.1534 -0.0946 0.6704 0.105 Uiso calc R 1 1 . .
C C50 1.0258(9) -0.1114(4) 0.5349(4) 0.106(4) Uani d . 1 1 . .
H H50A 0.9729 -0.0967 0.4954 0.158 Uiso calc R 1 1 . .
H H50B 1.0306 -0.1667 0.5169 0.158 Uiso calc R 1 1 . .
H H50C 1.0902 -0.0663 0.5398 0.158 Uiso calc R 1 1 . .
C C51 1.4068(3) 0.3083(3) 0.6431(3) 0.0315(8) Uani d . 1 1 . .
C C52 1.4673(3) 0.2620(3) 0.7014(3) 0.0355(9) Uani d . 1 1 . .
H H52A 1.4844 0.2895 0.7562 0.053 Uiso calc R 1 1 . .
H H52B 1.5292 0.2654 0.6854 0.053 Uiso calc R 1 1 . .
H H52C 1.4274 0.2014 0.7002 0.053 Uiso calc R 1 1 . .
C C53 1.3823(3) 0.2681(3) 0.5561(3) 0.0400(10) Uani d . 1 1 . .
H H53A 1.4450 0.2748 0.5403 0.060 Uiso calc R 1 1 . .
H H53B 1.3416 0.2973 0.5194 0.060 Uiso calc R 1 1 . .
H H53C 1.3448 0.2067 0.5534 0.060 Uiso calc R 1 1 . .
C C54 1.4687(4) 0.4031(3) 0.6466(4) 0.0453(11) Uani d . 1 1 . .
H H54A 1.4867 0.4290 0.7021 0.068 Uiso calc R 1 1 . .
H H54B 1.4290 0.4337 0.6107 0.068 Uiso calc R 1 1 . .
H H54C 1.5300 0.4074 0.6294 0.068 Uiso calc R 1 1 . .
N N100 0.7462(11) 0.5880(7) 0.6388(8) 0.153(5) Uani d . 1 1 . .
C C100 0.6882(10) 0.6173(7) 0.6509(7) 0.101(3) Uani d . 1 1 . .
C C101 0.6161(8) 0.6533(7) 0.6666(6) 0.101(3) Uani d . 1 1 . .
H H10A 0.5500 0.6231 0.6310 0.152 Uiso calc R 1 1 . .
H H10B 0.6351 0.7145 0.6566 0.152 Uiso calc R 1 1 . .
H H10C 0.6133 0.6474 0.7230 0.152 Uiso calc R 1 1 . .
N N101 0.8348(6) 0.3898(5) 0.9056(5) 0.098(2) Uani d . 1 1 . .
C C102 0.7866(5) 0.4003(5) 0.8441(5) 0.0668(17) Uani d . 1 1 . .
C C103 0.7270(5) 0.4129(5) 0.7680(5) 0.074(2) Uani d . 1 1 . .
H H10D 0.6604 0.4112 0.7735 0.112 Uiso calc R 1 1 . .
H H10E 0.7199 0.3671 0.7277 0.112 Uiso calc R 1 1 . .
H H10F 0.7599 0.4690 0.7505 0.112 Uiso calc R 1 1 . .
N N102 0.3105(8) 0.8518(8) 0.7853(8) 0.151(4) Uani d . 1 1 . .
C C104 0.3658(7) 0.8141(6) 0.7863(6) 0.092(3) Uani d . 1 1 . .
C C105 0.4404(8) 0.7694(7) 0.7885(8) 0.129(4) Uani d . 1 1 . .
H H10G 0.4593 0.7730 0.7370 0.194 Uiso calc R 1 1 . .
H H10H 0.4119 0.7088 0.7977 0.194 Uiso calc R 1 1 . .
H H10I 0.5002 0.7966 0.8324 0.194 Uiso calc R 1 1 . .
N N103 0.1269(7) -0.0439(5) 0.8867(4) 0.098(2) Uani d . 1 1 . .
C C106 0.1899(6) -0.0034(4) 0.8614(4) 0.0673(18) Uani d . 1 1 . .
C C107 0.2727(5) 0.0497(4) 0.8297(4) 0.0632(16) Uani d . 1 1 . .
H H10J 0.3230 0.0895 0.8734 0.095 Uiso calc R 1 1 . .
H H10K 0.2464 0.0828 0.7870 0.095 Uiso calc R 1 1 . .
H H10L 0.3038 0.0124 0.8076 0.095 Uiso calc R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Mo1 N2 . . 77.40(12)
N3 Mo1 N4 . . 76.77(11)
N5 Mo1 N6 . . 76.32(12)
N1 Mo1 N5 . . 96.61(13)
N2 Mo1 N4 . . 94.64(12)
N3 Mo1 N1 . . 97.09(11)
N3 Mo1 N2 . . 92.57(11)
N3 Mo1 N5 . . 96.63(12)
N4 Mo1 N5 . . 92.18(12)
N6 Mo1 N1 . . 93.56(11)
N6 Mo1 N2 . . 95.42(12)
N6 Mo1 N4 . . 93.45(11)
N1 Mo1 N4 . . 169.85(12)
N2 Mo1 N5 . . 169.60(12)
N3 Mo1 N6 . . 167.87(11)
O6 Mo2 O5 . . 103.56(16)
O6 Mo2 O7 . . 106.04(15)
O5 Mo2 O7 . . 91.98(14)
O6 Mo2 O1 . . 101.47(15)
O5 Mo2 O1 . . 88.35(13)
O7 Mo2 O1 . . 151.59(12)
O6 Mo2 O2 . . 103.23(16)
O5 Mo2 O2 . . 152.79(12)
O7 Mo2 O2 . . 85.14(13)
O1 Mo2 O2 . . 81.79(13)
O6 Mo2 O4 . . 176.21(12)
O5 Mo2 O4 . . 77.99(9)
O7 Mo2 O4 . . 77.26(8)
O1 Mo2 O4 . . 75.03(8)
O2 Mo2 O4 . . 74.98(8)
O8 Mo3 O2 . . 105.27(17)
O8 Mo3 O3 . . 104.80(16)
O2 Mo3 O3 . . 93.33(14)
O8 Mo3 O9 . 2_676 101.95(16)
O2 Mo3 O9 . 2_676 87.17(13)
O3 Mo3 O9 . 2_676 152.09(12)
O8 Mo3 O5 . 2_676 101.24(16)
O2 Mo3 O5 . 2_676 152.83(12)
O3 Mo3 O5 . 2_676 85.49(13)
O9 Mo3 O5 2_676 2_676 81.62(12)
O8 Mo3 O4 . . 175.76(14)
O2 Mo3 O4 . . 78.10(9)
O3 Mo3 O4 . . 77.34(8)
O9 Mo3 O4 2_676 . 75.47(8)
O5 Mo3 O4 2_676 . 75.16(8)
O10 Mo4 O9 . . 104.50(15)
O10 Mo4 O1 . . 102.31(14)
O9 Mo4 O1 . . 92.00(13)
O10 Mo4 O7 . 2_676 104.11(14)
O9 Mo4 O7 . 2_676 87.83(13)
O1 Mo4 O7 . 2_676 152.74(13)
O10 Mo4 O3 . . 101.32(14)
O9 Mo4 O3 . . 153.91(13)
O1 Mo4 O3 . . 86.04(13)
O7 Mo4 O3 2_676 . 82.35(13)
O10 Mo4 O4 . . 176.91(11)
O9 Mo4 O4 . . 78.57(10)
O1 Mo4 O4 . . 77.11(9)
O7 Mo4 O4 2_676 . 76.15(9)
O3 Mo4 O4 . . 75.64(8)
O15 Mo5 O16 . . 103.44(17)
O15 Mo5 O12 . . 105.14(17)
O16 Mo5 O12 . . 91.53(15)
O15 Mo5 O19 . 2_667 102.11(16)
O16 Mo5 O19 . 2_667 88.74(14)
O12 Mo5 O19 . 2_667 151.89(14)
O15 Mo5 O11 . . 102.95(17)
O16 Mo5 O11 . . 153.39(14)
O12 Mo5 O11 . . 84.85(14)
O19 Mo5 O11 2_667 . 82.48(14)
O15 Mo5 O14 . . 177.23(14)
O16 Mo5 O14 . . 78.19(10)
O12 Mo5 O14 . . 76.95(10)
O19 Mo5 O14 2_667 . 75.60(9)
O11 Mo5 O14 . . 75.31(9)
O18 Mo6 O17 . . 104.67(17)
O18 Mo6 O11 . . 105.66(17)
O17 Mo6 O11 . . 93.68(15)
O18 Mo6 O13 . . 102.15(16)
O17 Mo6 O13 . . 151.92(13)
O11 Mo6 O13 . . 86.92(15)
O18 Mo6 O16 . 2_667 101.09(17)
O17 Mo6 O16 . 2_667 86.14(14)
O11 Mo6 O16 . 2_667 152.35(14)
O13 Mo6 O16 . 2_667 80.70(14)
O18 Mo6 O14 . . 175.72(14)
O17 Mo6 O14 . . 77.29(10)
O11 Mo6 O14 . . 77.86(9)
O13 Mo6 O14 . . 75.41(9)
O16 Mo6 O14 2_667 . 75.14(9)
O20 Mo7 O13 . . 105.36(16)
O20 Mo7 O19 . . 102.41(16)
O13 Mo7 O19 . . 91.73(15)
O20 Mo7 O12 . . 104.03(16)
O13 Mo7 O12 . . 89.25(15)
O19 Mo7 O12 . . 152.27(13)
O20 Mo7 O17 . 2_667 101.04(15)
O13 Mo7 O17 . 2_667 153.51(13)
O19 Mo7 O17 . 2_667 84.65(14)
O12 Mo7 O17 . 2_667 82.26(14)
O20 Mo7 O14 . . 175.94(12)
O13 Mo7 O14 . . 78.68(10)
O19 Mo7 O14 . . 76.94(9)
O12 Mo7 O14 . . 76.09(10)
O17 Mo7 O14 2_667 . 74.93(9)
Mo4 O1 Mo2 . . 117.22(15)
Mo3 O2 Mo2 . . 116.84(14)
Mo3 O3 Mo4 . . 116.30(13)
Mo4 O4 Mo4 2_676 . 180.0
Mo4 O4 Mo3 2_676 . 89.884(13)
Mo4 O4 Mo3 . . 90.116(13)
Mo4 O4 Mo3 2_676 2_676 90.116(13)
Mo4 O4 Mo3 . 2_676 89.884(13)
Mo3 O4 Mo3 . 2_676 180.0000(10)
Mo4 O4 Mo2 2_676 . 90.137(13)
Mo4 O4 Mo2 . . 89.863(12)
Mo3 O4 Mo2 . . 90.059(13)
Mo3 O4 Mo2 2_676 . 89.941(13)
Mo4 O4 Mo2 2_676 2_676 89.863(13)
Mo4 O4 Mo2 . 2_676 90.137(13)
Mo3 O4 Mo2 . 2_676 89.941(13)
Mo3 O4 Mo2 2_676 2_676 90.059(13)
Mo2 O4 Mo2 . 2_676 180.0000(10)
Mo2 O5 Mo3 . 2_676 116.55(13)
Mo2 O7 Mo4 . 2_676 116.44(14)
Mo4 O9 Mo3 . 2_676 116.05(16)
Mo6 O11 Mo5 . . 116.84(15)
Mo5 O12 Mo7 . . 116.89(16)
Mo7 O13 Mo6 . . 116.06(15)
Mo7 O14 Mo7 . 2_667 180.0000(10)
Mo7 O14 Mo5 . 2_667 89.931(14)
Mo7 O14 Mo5 2_667 2_667 90.069(14)
Mo7 O14 Mo5 . . 90.069(14)
Mo7 O14 Mo5 2_667 . 89.931(14)
Mo5 O14 Mo5 2_667 . 180.0
Mo7 O14 Mo6 . 2_667 90.238(13)
Mo7 O14 Mo6 2_667 2_667 89.762(13)
Mo5 O14 Mo6 2_667 2_667 89.912(15)
Mo5 O14 Mo6 . 2_667 90.088(15)
Mo7 O14 Mo6 . . 89.762(13)
Mo7 O14 Mo6 2_667 . 90.238(13)
Mo5 O14 Mo6 2_667 . 90.088(15)
Mo5 O14 Mo6 . . 89.912(15)
Mo6 O14 Mo6 2_667 . 180.0
Mo5 O16 Mo6 . 2_667 116.20(16)
Mo6 O17 Mo7 . 2_667 117.07(16)
Mo7 O19 Mo5 . 2_667 116.61(14)
C5 N1 C1 . . 118.4(4)
C5 N1 Mo1 . . 115.7(3)
C1 N1 Mo1 . . 125.6(3)
C10 N2 C6 . . 117.9(3)
C10 N2 Mo1 . . 126.3(3)
C6 N2 Mo1 . . 115.6(2)
C19 N3 C23 . . 118.0(3)
C19 N3 Mo1 . . 124.4(2)
C23 N3 Mo1 . . 117.6(2)
C28 N4 C24 . . 117.5(3)
C28 N4 Mo1 . . 125.3(3)
C24 N4 Mo1 . . 117.2(2)
C37 N5 C41 . . 117.7(3)
C37 N5 Mo1 . . 125.8(3)
C41 N5 Mo1 . . 115.6(2)
C46 N6 C42 . . 118.4(3)
C46 N6 Mo1 . . 124.3(2)
C42 N6 Mo1 . . 117.2(2)
N1 C1 C2 . . 122.7(4)
N1 C1 H1 . . 118.7
C2 C1 H1 . . 118.7
C3 C2 C1 . . 120.1(4)
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
C2 C3 C4 . . 117.2(4)
C2 C3 C11 . . 120.7(5)
C4 C3 C11 . . 122.1(6)
C5 C4 C3 . . 120.3(5)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
N1 C5 C4 . . 121.3(4)
N1 C5 C6 . . 115.7(3)
C4 C5 C6 . . 122.9(4)
N2 C6 C7 . . 121.4(4)
N2 C6 C5 . . 115.3(3)
C7 C6 C5 . . 123.3(4)
C6 C7 C8 . . 120.2(4)
C6 C7 H7 . . 119.9
C8 C7 H7 . . 119.9
C9 C8 C7 . . 117.6(4)
C9 C8 C15 . . 121.3(5)
C7 C8 C15 . . 121.1(5)
C8 C9 C10 . . 119.8(4)
C8 C9 H9 . . 120.1
C10 C9 H9 . . 120.1
N2 C10 C9 . . 123.1(4)
N2 C10 H10 . . 118.4
C9 C10 H10 . . 118.4
C12 C11 C13 . . 110.6(7)
C12 C11 C3 . . 111.0(6)
C13 C11 C3 . . 107.7(5)
C12 C11 C14 . . 107.0(7)
C13 C11 C14 . . 109.4(7)
C3 C11 C14 . . 111.1(5)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C11 C13 H13A . . 109.5
C11 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C11 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C11 C14 H14A . . 109.5
C11 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C11 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C16 C15 C8 . . 109.6(6)
C16 C15 C17 . . 113.0(7)
C8 C15 C17 . . 108.0(5)
C16 C15 C18 . . 105.6(8)
C8 C15 C18 . . 112.0(6)
C17 C15 C18 . . 108.7(7)
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C15 C17 H17A . . 109.5
C15 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C15 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C15 C18 H18A . . 109.5
C15 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C15 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
N3 C19 C20 . . 123.0(3)
N3 C19 H19 . . 118.5
C20 C19 H19 . . 118.5
C19 C20 C21 . . 119.8(3)
C19 C20 H20 . . 120.1
C21 C20 H20 . . 120.1
C20 C21 C22 . . 117.3(3)
C20 C21 C29 . . 120.2(4)
C22 C21 C29 . . 122.5(4)
C23 C22 C21 . . 119.9(3)
C23 C22 H22 . . 120.1
C21 C22 H22 . . 120.1
N3 C23 C22 . . 122.0(3)
N3 C23 C24 . . 114.9(3)
C22 C23 C24 . . 123.1(3)
N4 C24 C25 . . 121.9(3)
N4 C24 C23 . . 113.6(3)
C25 C24 C23 . . 124.5(3)
C24 C25 C26 . . 120.4(3)
C24 C25 H25 . . 119.8
C26 C25 H25 . . 119.8
C27 C26 C25 . . 116.9(3)
C27 C26 C33 . . 121.0(3)
C25 C26 C33 . . 122.0(4)
C26 C27 C28 . . 119.9(3)
C26 C27 H27 . . 120.0
C28 C27 H27 . . 120.0
N4 C28 C27 . . 123.3(4)
N4 C28 H28 . . 118.3
C27 C28 H28 . . 118.3
C32' C29 C31 . . 139.3(9)
C32' C29 C32 . . 53.6(10)
C31 C29 C32 . . 112.3(5)
C32' C29 C21 . . 112.5(8)
C31 C29 C21 . . 108.2(4)
C32 C29 C21 . . 107.5(4)
C32' C29 C30' . . 111.3(14)
C31 C29 C30' . . 54.0(10)
C32 C29 C30' . . 143.3(8)
C21 C29 C30' . . 109.2(7)
C32' C29 C30 . . 56.6(10)
C31 C29 C30 . . 108.8(5)
C32 C29 C30 . . 108.2(5)
C21 C29 C30 . . 111.9(4)
C30' C29 C30 . . 58.2(10)
C32' C29 C31' . . 108.3(12)
C31 C29 C31' . . 52.1(10)
C32 C29 C31' . . 61.5(10)
C21 C29 C31' . . 112.8(7)
C30' C29 C31' . . 102.3(13)
C30 C29 C31' . . 135.1(8)
C29 C30 H30A . . 109.5
C29 C30 H30B . . 109.5
C29 C30 H30C . . 109.5
C29 C31 H31A . . 109.5
C29 C31 H31B . . 109.5
C29 C31 H31C . . 109.5
C29 C32 H32A . . 109.5
C29 C32 H32B . . 109.5
C29 C32 H32C . . 109.5
C29 C30' H30D . . 109.5
C29 C30' H30E . . 109.5
H30D C30' H30E . . 109.5
C29 C30' H30F . . 109.5
H30D C30' H30F . . 109.5
H30E C30' H30F . . 109.5
C29 C31' H31D . . 109.5
C29 C31' H31E . . 109.5
H31D C31' H31E . . 109.5
C29 C31' H31F . . 109.5
H31D C31' H31F . . 109.5
H31E C31' H31F . . 109.5
C29 C32' H32D . . 109.5
C29 C32' H32E . . 109.5
H32D C32' H32E . . 109.5
C29 C32' H32F . . 109.5
H32D C32' H32F . . 109.5
H32E C32' H32F . . 109.5
C36' C33 C35 . . 133.3(9)
C36' C33 C35' . . 117.2(13)
C35 C33 C35' . . 51.3(12)
C36' C33 C26 . . 116.2(8)
C35 C33 C26 . . 109.6(4)
C35' C33 C26 . . 108.7(8)
C35 C33 C34 . . 112.5(5)
C35' C33 C34 . . 142.2(9)
C26 C33 C34 . . 109.0(4)
C36' C33 C36 . . 62.9(10)
C35 C33 C36 . . 109.1(5)
C35' C33 C36 . . 61.6(12)
C26 C33 C36 . . 110.7(4)
C34 C33 C36 . . 105.9(5)
C36' C33 C34' . . 105.9(14)
C35 C33 C34' . . 47.9(9)
C35' C33 C34' . . 97.7(15)
C26 C33 C34' . . 109.1(8)
C34 C33 C34' . . 68.0(9)
C36 C33 C34' . . 139.3(8)
C33 C34 H34A . . 109.5
C33 C34 H34B . . 109.5
C33 C34 H34C . . 109.5
C33 C35 H35A . . 109.5
C33 C35 H35B . . 109.5
C33 C35 H35C . . 109.5
C33 C36 H36A . . 109.5
C33 C36 H36B . . 109.5
C33 C36 H36C . . 109.5
C33 C34' H34D . . 109.5
C33 C34' H34E . . 109.5
C33 C34' H34F . . 109.5
C33 C35' H35D . . 109.5
C33 C35' H35E . . 109.5
C33 C35' H35F . . 109.5
C33 C36' H36D . . 109.5
C33 C36' H36E . . 109.5
C33 C36' H36F . . 109.5
N5 C37 C38 . . 123.5(4)
N5 C37 H37 . . 118.2
C38 C37 H37 . . 118.2
C37 C38 C39 . . 119.8(4)
C37 C38 H38 . . 120.1
C39 C38 H38 . . 120.1
C38 C39 C40 . . 116.7(4)
C38 C39 C47 . . 122.8(4)
C40 C39 C47 . . 120.5(4)
C41 C40 C39 . . 120.5(4)
C41 C40 H40 . . 119.8
C39 C40 H40 . . 119.8
N5 C41 C40 . . 121.7(3)
N5 C41 C42 . . 114.8(3)
C40 C41 C42 . . 123.5(3)
N6 C42 C43 . . 121.0(3)
N6 C42 C41 . . 114.5(3)
C43 C42 C41 . . 124.4(3)
C42 C43 C44 . . 120.8(3)
C42 C43 H43 . . 119.6
C44 C43 H43 . . 119.6
C45 C44 C43 . . 117.1(3)
C45 C44 C51 . . 122.3(3)
C43 C44 C51 . . 120.6(3)
C44 C45 C46 . . 119.7(3)
C44 C45 H45 . . 120.2
C46 C45 H45 . . 120.2
N6 C46 C45 . . 123.0(3)
N6 C46 H46 . . 118.5
C45 C46 H46 . . 118.5
C50 C47 C48 . . 112.4(6)
C50 C47 C39 . . 109.5(4)
C48 C47 C39 . . 112.0(4)
C50 C47 C49 . . 106.1(6)
C48 C47 C49 . . 107.3(5)
C39 C47 C49 . . 109.2(4)
C47 C48 H48A . . 109.5
C47 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C47 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
C47 C49 H49A . . 109.5
C47 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
C47 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
C47 C50 H50A . . 109.5
C47 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
C47 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
C52 C51 C44 . . 107.7(3)
C52 C51 C54 . . 109.1(4)
C44 C51 C54 . . 111.9(3)
C52 C51 C53 . . 110.2(4)
C44 C51 C53 . . 109.3(3)
C54 C51 C53 . . 108.6(4)
C51 C52 H52A . . 109.5
C51 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
C51 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
C51 C53 H53A . . 109.5
C51 C53 H53B . . 109.5
H53A C53 H53B . . 109.5
C51 C53 H53C . . 109.5
H53A C53 H53C . . 109.5
H53B C53 H53C . . 109.5
C51 C54 H54A . . 109.5
C51 C54 H54B . . 109.5
H54A C54 H54B . . 109.5
C51 C54 H54C . . 109.5
H54A C54 H54C . . 109.5
H54B C54 H54C . . 109.5
N100 C100 C101 . . 179.5(12)
C100 C101 H10A . . 109.5
C100 C101 H10B . . 109.5
H10A C101 H10B . . 109.5
C100 C101 H10C . . 109.5
H10A C101 H10C . . 109.5
H10B C101 H10C . . 109.5
N101 C102 C103 . . 179.8(9)
C102 C103 H10D . . 109.5
C102 C103 H10E . . 109.5
H10D C103 H10E . . 109.5
C102 C103 H10F . . 109.5
H10D C103 H10F . . 109.5
H10E C103 H10F . . 109.5
N102 C104 C105 . . 177.4(12)
C104 C105 H10G . . 109.5
C104 C105 H10H . . 109.5
H10G C105 H10H . . 109.5
C104 C105 H10I . . 109.5
H10G C105 H10I . . 109.5
H10H C105 H10I . . 109.5
N103 C106 C107 . . 179.2(9)
C106 C107 H10J . . 109.5
C106 C107 H10K . . 109.5
H10J C107 H10K . . 109.5
C106 C107 H10L . . 109.5
H10J C107 H10L . . 109.5
H10K C107 H10L . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 N1 . 2.117(3) yes
Mo1 N2 . 2.113(3) yes
Mo1 N3 . 2.090(3) yes
Mo1 N4 . 2.113(3) yes
Mo1 N5 . 2.138(3) yes
Mo1 N6 . 2.103(3) yes
Mo2 O1 . 1.953(3) ?
Mo2 O2 . 2.015(3) ?
Mo2 O4 . 2.3300(3) ?
Mo2 O5 . 1.853(3) ?
Mo2 O6 . 1.691(3) ?
Mo2 O7 . 1.878(3) ?
Mo3 O8 . 1.683(3) ?
Mo3 O2 . 1.850(3) ?
Mo3 O3 . 1.864(3) ?
Mo3 O9 2_676 1.992(3) ?
Mo3 O5 2_676 2.014(3) ?
Mo3 O4 . 2.3256(3) ?
Mo4 O10 . 1.690(3) ?
Mo4 O9 . 1.859(3) ?
Mo4 O1 . 1.878(3) ?
Mo4 O7 2_676 1.978(3) ?
Mo4 O3 . 1.990(3) ?
Mo4 O4 . 2.3007(4) ?
Mo5 O15 . 1.686(3) ?
Mo5 O16 . 1.860(3) ?
Mo5 O12 . 1.888(3) ?
Mo5 O19 2_667 1.949(3) ?
Mo5 O11 . 2.003(3) ?
Mo5 O14 . 2.3199(4) ?
Mo6 O18 . 1.687(3) ?
Mo6 O17 . 1.845(3) ?
Mo6 O11 . 1.851(3) ?
Mo6 O13 . 2.001(3) ?
Mo6 O16 2_667 2.014(3) ?
Mo6 O14 . 2.3289(4) ?
Mo7 O20 . 1.688(3) ?
Mo7 O13 . 1.854(3) ?
Mo7 O19 . 1.893(3) ?
Mo7 O12 . 1.953(3) ?
Mo7 O17 2_667 2.005(3) ?
Mo7 O14 . 2.3067(4) ?
O4 Mo4 2_676 2.3007(4) ?
O4 Mo3 2_676 2.3256(3) ?
O4 Mo2 2_676 2.3300(3) ?
O5 Mo3 2_676 2.014(3) ?
O7 Mo4 2_676 1.978(3) ?
O9 Mo3 2_676 1.992(3) ?
O14 Mo7 2_667 2.3067(4) ?
O14 Mo5 2_667 2.3199(4) ?
O14 Mo6 2_667 2.3289(4) ?
O16 Mo6 2_667 2.014(3) ?
O17 Mo7 2_667 2.005(3) ?
O19 Mo5 2_667 1.949(3) ?
N1 C5 . 1.345(5) ?
N1 C1 . 1.346(5) ?
N2 C10 . 1.343(5) ?
N2 C6 . 1.356(5) ?
N3 C19 . 1.344(4) ?
N3 C23 . 1.352(4) ?
N4 C28 . 1.341(4) ?
N4 C24 . 1.362(4) ?
N5 C37 . 1.339(5) ?
N5 C41 . 1.352(5) ?
N6 C46 . 1.339(5) ?
N6 C42 . 1.359(4) ?
C1 C2 . 1.386(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.373(8) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.402(7) ?
C3 C11 . 1.532(7) ?
C4 C5 . 1.393(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.478(6) ?
C6 C7 . 1.388(6) ?
C7 C8 . 1.396(7) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.376(8) ?
C8 C15 . 1.520(7) ?
C9 C10 . 1.379(6) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.509(11) ?
C11 C13 . 1.518(9) ?
C11 C14 . 1.537(12) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.491(12) ?
C15 C17 . 1.527(9) ?
C15 C18 . 1.543(11) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.381(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.387(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.406(5) ?
C21 C29 . 1.529(5) ?
C22 C23 . 1.385(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.497(5) ?
C24 C25 . 1.373(5) ?
C25 C26 . 1.409(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.379(6) ?
C26 C33 . 1.524(5) ?
C27 C28 . 1.380(5) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 C32' . 1.48(2) ?
C29 C31 . 1.515(9) ?
C29 C32 . 1.528(8) ?
C29 C30' . 1.538(19) ?
C29 C30 . 1.545(8) ?
C29 C31' . 1.634(19) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C30' H30D . 0.9800 ?
C30' H30E . 0.9800 ?
C30' H30F . 0.9800 ?
C31' H31D . 0.9800 ?
C31' H31E . 0.9800 ?
C31' H31F . 0.9800 ?
C32' H32D . 0.9800 ?
C32' H32E . 0.9800 ?
C32' H32F . 0.9800 ?
C33 C36' . 1.357(18) ?
C33 C35 . 1.483(7) ?
C33 C35' . 1.50(2) ?
C33 C34 . 1.526(7) ?
C33 C36 . 1.573(7) ?
C33 C34' . 1.75(3) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C34' H34D . 0.9800 ?
C34' H34E . 0.9800 ?
C34' H34F . 0.9800 ?
C35' H35D . 0.9800 ?
C35' H35E . 0.9800 ?
C35' H35F . 0.9800 ?
C36' H36D . 0.9800 ?
C36' H36E . 0.9800 ?
C36' H36F . 0.9800 ?
C37 C38 . 1.383(6) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.390(6) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.403(5) ?
C39 C47 . 1.534(5) ?
C40 C41 . 1.392(5) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.486(5) ?
C42 C43 . 1.385(5) ?
C43 C44 . 1.403(5) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.385(5) ?
C44 C51 . 1.527(5) ?
C45 C46 . 1.388(5) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
C47 C50 . 1.482(7) ?
C47 C48 . 1.524(8) ?
C47 C49 . 1.546(8) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C51 C52 . 1.521(6) ?
C51 C54 . 1.528(6) ?
C51 C53 . 1.540(6) ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
N100 C100 . 1.140(15) ?
C100 C101 . 1.413(16) ?
C101 H10A . 0.9800 ?
C101 H10B . 0.9800 ?
C101 H10C . 0.9800 ?
N101 C102 . 1.160(10) ?
C102 C103 . 1.431(10) ?
C103 H10D . 0.9800 ?
C103 H10E . 0.9800 ?
C103 H10F . 0.9800 ?
N102 C104 . 1.143(13) ?
C104 C105 . 1.464(14) ?
C105 H10G . 0.9800 ?
C105 H10H . 0.9800 ?
C105 H10I . 0.9800 ?
N103 C106 . 1.131(10) ?
C106 C107 . 1.469(9) ?
C107 H10J . 0.9800 ?
C107 H10K . 0.9800 ?
C107 H10L . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O10 Mo4 O1 Mo2 . . -175.17(17)
O9 Mo4 O1 Mo2 . . -69.85(18)
O7 Mo4 O1 Mo2 2_676 . 19.3(4)
O3 Mo4 O1 Mo2 . . 84.09(17)
O4 Mo4 O1 Mo2 . . 7.94(13)
O6 Mo2 O1 Mo4 . . 173.60(19)
O5 Mo2 O1 Mo4 . . 70.10(17)
O7 Mo2 O1 Mo4 . . -21.0(4)
O2 Mo2 O1 Mo4 . . -84.47(17)
O4 Mo2 O1 Mo4 . . -7.91(13)
O8 Mo3 O2 Mo2 . . 178.69(18)
O3 Mo3 O2 Mo2 . . -74.98(18)
O9 Mo3 O2 Mo2 2_676 . 77.07(17)
O5 Mo3 O2 Mo2 2_676 . 11.6(4)
O4 Mo3 O2 Mo2 . . 1.33(13)
O6 Mo2 O2 Mo3 . . 175.20(18)
O5 Mo2 O2 Mo3 . . 5.4(4)
O7 Mo2 O2 Mo3 . . -79.44(18)
O1 Mo2 O2 Mo3 . . 75.27(18)
O4 Mo2 O2 Mo3 . . -1.35(13)
O8 Mo3 O3 Mo4 . . 176.90(18)
O2 Mo3 O3 Mo4 . . 70.14(17)
O9 Mo3 O3 Mo4 2_676 . -20.1(4)
O5 Mo3 O3 Mo4 2_676 . -82.65(16)
O4 Mo3 O3 Mo4 . . -6.87(12)
O10 Mo4 O3 Mo3 . . -172.48(17)
O9 Mo4 O3 Mo3 . . 15.8(4)
O1 Mo4 O3 Mo3 . . -70.70(17)
O7 Mo4 O3 Mo3 2_676 . 84.58(17)
O4 Mo4 O3 Mo3 . . 6.99(12)
O9 Mo4 O4 Mo3 . . 178.90(9)
O1 Mo4 O4 Mo3 . . 84.15(9)
O7 Mo4 O4 Mo3 2_676 . -90.53(9)
O9 Mo4 O4 Mo3 . 2_676 -1.10(9)
O1 Mo4 O4 Mo3 . 2_676 -95.85(9)
O7 Mo4 O4 Mo3 2_676 2_676 89.47(9)
O9 Mo4 O4 Mo2 . . 88.84(9)
O1 Mo4 O4 Mo2 . . -5.91(9)
O7 Mo4 O4 Mo2 2_676 . 179.42(9)
O9 Mo4 O4 Mo2 . 2_676 -91.16(9)
O1 Mo4 O4 Mo2 . 2_676 174.09(9)
O7 Mo4 O4 Mo2 2_676 2_676 -0.58(9)
O2 Mo3 O4 Mo4 . 2_676 89.11(10)
O3 Mo3 O4 Mo4 . 2_676 -174.68(9)
O9 Mo3 O4 Mo4 2_676 2_676 -1.04(9)
O2 Mo3 O4 Mo4 . . -90.89(10)
O3 Mo3 O4 Mo4 . . 5.32(9)
O9 Mo3 O4 Mo4 2_676 . 178.96(9)
O2 Mo3 O4 Mo2 . . -1.03(10)
O3 Mo3 O4 Mo2 . . 95.18(9)
O9 Mo3 O4 Mo2 2_676 . -91.18(9)
O2 Mo3 O4 Mo2 . 2_676 178.97(10)
O3 Mo3 O4 Mo2 . 2_676 -84.82(9)
O9 Mo3 O4 Mo2 2_676 2_676 88.82(9)
O5 Mo2 O4 Mo4 . 2_676 94.22(10)
O7 Mo2 O4 Mo4 . 2_676 -0.61(10)
O1 Mo2 O4 Mo4 . 2_676 -174.27(9)
O5 Mo2 O4 Mo4 . . -85.78(10)
O7 Mo2 O4 Mo4 . . 179.39(10)
O1 Mo2 O4 Mo4 . . 5.73(9)
O5 Mo2 O4 Mo3 . . -175.90(10)
O7 Mo2 O4 Mo3 . . 89.27(10)
O1 Mo2 O4 Mo3 . . -84.38(9)
O5 Mo2 O4 Mo3 . 2_676 4.10(10)
O7 Mo2 O4 Mo3 . 2_676 -90.73(10)
O1 Mo2 O4 Mo3 . 2_676 95.62(9)
O6 Mo2 O5 Mo3 . 2_676 178.25(17)
O7 Mo2 O5 Mo3 . 2_676 71.23(17)
O1 Mo2 O5 Mo3 . 2_676 -80.35(17)
O2 Mo2 O5 Mo3 . 2_676 -12.0(4)
O4 Mo2 O5 Mo3 . 2_676 -5.30(13)
O6 Mo2 O7 Mo4 . 2_676 178.86(18)
O5 Mo2 O7 Mo4 . 2_676 -76.42(17)
O1 Mo2 O7 Mo4 . 2_676 13.8(4)
O2 Mo2 O7 Mo4 . 2_676 76.47(17)
O4 Mo2 O7 Mo4 . 2_676 0.80(12)
O10 Mo4 O9 Mo3 . 2_676 -178.89(16)
O1 Mo4 O9 Mo3 . 2_676 77.84(17)
O7 Mo4 O9 Mo3 2_676 2_676 -74.88(16)
O3 Mo4 O9 Mo3 . 2_676 -7.2(4)
O4 Mo4 O9 Mo3 . 2_676 1.43(12)
O18 Mo6 O11 Mo5 . . 179.91(18)
O17 Mo6 O11 Mo5 . . 73.55(19)
O13 Mo6 O11 Mo5 . . -78.32(18)
O16 Mo6 O11 Mo5 2_667 . -15.2(4)
O14 Mo6 O11 Mo5 . . -2.60(14)
O15 Mo5 O11 Mo6 . . -175.15(19)
O16 Mo5 O11 Mo6 . . -2.6(4)
O12 Mo5 O11 Mo6 . . 80.47(19)
O19 Mo5 O11 Mo6 2_667 . -74.38(18)
O14 Mo5 O11 Mo6 . . 2.63(14)
O15 Mo5 O12 Mo7 . . -177.97(19)
O16 Mo5 O12 Mo7 . . 77.7(2)
O19 Mo5 O12 Mo7 2_667 . -12.5(4)
O11 Mo5 O12 Mo7 . . -75.92(19)
O14 Mo5 O12 Mo7 . . 0.16(14)
O20 Mo7 O12 Mo5 . . -175.99(18)
O13 Mo7 O12 Mo5 . . 78.36(19)
O19 Mo7 O12 Mo5 . . -13.9(4)
O17 Mo7 O12 Mo5 2_667 . -76.48(19)
O14 Mo7 O12 Mo5 . . -0.17(14)
O20 Mo7 O13 Mo6 . . -177.71(19)
O19 Mo7 O13 Mo6 . . 78.92(19)
O12 Mo7 O13 Mo6 . . -73.36(19)
O17 Mo7 O13 Mo6 2_667 . -2.5(4)
O14 Mo7 O13 Mo6 . . 2.61(14)
O18 Mo6 O13 Mo7 . . -179.0(2)
O17 Mo6 O13 Mo7 . . -16.4(4)
O11 Mo6 O13 Mo7 . . 75.63(19)
O16 Mo6 O13 Mo7 2_667 . -79.56(19)
O14 Mo6 O13 Mo7 . . -2.62(14)
O13 Mo7 O14 Mo5 . 2_667 88.07(11)
O19 Mo7 O14 Mo5 . 2_667 -6.40(10)
O12 Mo7 O14 Mo5 . 2_667 -179.88(10)
O17 Mo7 O14 Mo5 2_667 2_667 -94.30(10)
O13 Mo7 O14 Mo5 . . -91.93(11)
O19 Mo7 O14 Mo5 . . 173.60(10)
O12 Mo7 O14 Mo5 . . 0.12(10)
O17 Mo7 O14 Mo5 2_667 . 85.70(10)
O13 Mo7 O14 Mo6 . 2_667 177.99(11)
O19 Mo7 O14 Mo6 . 2_667 83.51(10)
O12 Mo7 O14 Mo6 . 2_667 -89.97(10)
O17 Mo7 O14 Mo6 2_667 2_667 -4.39(10)
O13 Mo7 O14 Mo6 . . -2.01(11)
O19 Mo7 O14 Mo6 . . -96.49(10)
O12 Mo7 O14 Mo6 . . 90.03(10)
O17 Mo7 O14 Mo6 2_667 . 175.61(10)
O16 Mo5 O14 Mo7 . . -94.51(11)
O12 Mo5 O14 Mo7 . . -0.12(11)
O19 Mo5 O14 Mo7 2_667 . 173.75(10)
O11 Mo5 O14 Mo7 . . 87.89(10)
O16 Mo5 O14 Mo7 . 2_667 85.49(11)
O12 Mo5 O14 Mo7 . 2_667 179.88(11)
O19 Mo5 O14 Mo7 2_667 2_667 -6.25(10)
O11 Mo5 O14 Mo7 . 2_667 -92.11(10)
O16 Mo5 O14 Mo6 . 2_667 -4.27(11)
O12 Mo5 O14 Mo6 . 2_667 90.11(11)
O19 Mo5 O14 Mo6 2_667 2_667 -96.01(10)
O11 Mo5 O14 Mo6 . 2_667 178.13(10)
O16 Mo5 O14 Mo6 . . 175.73(11)
O12 Mo5 O14 Mo6 . . -89.89(11)
O19 Mo5 O14 Mo6 2_667 . 83.99(10)
O11 Mo5 O14 Mo6 . . -1.87(10)
O17 Mo6 O14 Mo7 . . 175.28(11)
O11 Mo6 O14 Mo7 . . -88.07(11)
O13 Mo6 O14 Mo7 . . 1.89(10)
O16 Mo6 O14 Mo7 2_667 . 85.94(10)
O17 Mo6 O14 Mo7 . 2_667 -4.72(11)
O11 Mo6 O14 Mo7 . 2_667 91.93(11)
O13 Mo6 O14 Mo7 . 2_667 -178.11(10)
O16 Mo6 O14 Mo7 2_667 2_667 -94.06(10)
O17 Mo6 O14 Mo5 . 2_667 85.35(11)
O11 Mo6 O14 Mo5 . 2_667 -178.00(11)
O13 Mo6 O14 Mo5 . 2_667 -88.04(10)
O16 Mo6 O14 Mo5 2_667 2_667 -3.99(10)
O17 Mo6 O14 Mo5 . . -94.65(11)
O11 Mo6 O14 Mo5 . . 2.00(11)
O13 Mo6 O14 Mo5 . . 91.96(10)
O16 Mo6 O14 Mo5 2_667 . 176.01(10)
O15 Mo5 O16 Mo6 . 2_667 -176.79(19)
O12 Mo5 O16 Mo6 . 2_667 -70.82(19)
O19 Mo5 O16 Mo6 2_667 2_667 81.06(19)
O11 Mo5 O16 Mo6 . 2_667 10.7(4)
O14 Mo5 O16 Mo6 . 2_667 5.51(14)
O18 Mo6 O17 Mo7 . 2_667 -177.81(19)
O11 Mo6 O17 Mo7 . 2_667 -70.56(19)
O13 Mo6 O17 Mo7 . 2_667 19.8(4)
O16 Mo6 O17 Mo7 2_667 2_667 81.73(19)
O14 Mo6 O17 Mo7 . 2_667 6.11(14)
O20 Mo7 O19 Mo5 . 2_667 -175.57(19)
O13 Mo7 O19 Mo5 . 2_667 -69.43(19)
O12 Mo7 O19 Mo5 . 2_667 22.2(4)
O17 Mo7 O19 Mo5 2_667 2_667 84.27(18)
O14 Mo7 O19 Mo5 . 2_667 8.53(14)
N3 Mo1 N1 C5 . . 91.9(3)
N6 Mo1 N1 C5 . . -93.9(3)
N2 Mo1 N1 C5 . . 0.8(2)
N4 Mo1 N1 C5 . . 39.7(8)
N5 Mo1 N1 C5 . . -170.6(3)
N3 Mo1 N1 C1 . . -93.9(3)
N6 Mo1 N1 C1 . . 80.2(3)
N2 Mo1 N1 C1 . . 175.0(3)
N4 Mo1 N1 C1 . . -146.1(6)
N5 Mo1 N1 C1 . . 3.6(3)
N3 Mo1 N2 C10 . . 80.4(3)
N6 Mo1 N2 C10 . . -90.4(3)
N4 Mo1 N2 C10 . . 3.5(3)
N1 Mo1 N2 C10 . . 177.1(3)
N5 Mo1 N2 C10 . . -127.3(6)
N3 Mo1 N2 C6 . . -94.4(3)
N6 Mo1 N2 C6 . . 94.8(3)
N4 Mo1 N2 C6 . . -171.3(3)
N1 Mo1 N2 C6 . . 2.3(2)
N5 Mo1 N2 C6 . . 57.9(7)
N6 Mo1 N3 C19 . . -142.9(5)
N2 Mo1 N3 C19 . . 85.9(3)
N4 Mo1 N3 C19 . . -179.9(3)
N1 Mo1 N3 C19 . . 8.3(3)
N5 Mo1 N3 C19 . . -89.2(3)
N6 Mo1 N3 C23 . . 38.4(7)
N2 Mo1 N3 C23 . . -92.7(3)
N4 Mo1 N3 C23 . . 1.4(2)
N1 Mo1 N3 C23 . . -170.3(3)
N5 Mo1 N3 C23 . . 92.1(3)
N3 Mo1 N4 C28 . . 178.7(3)
N6 Mo1 N4 C28 . . 5.9(3)
N2 Mo1 N4 C28 . . -89.8(3)
N1 Mo1 N4 C28 . . -127.7(7)
N5 Mo1 N4 C28 . . 82.4(3)
N3 Mo1 N4 C24 . . -1.0(2)
N6 Mo1 N4 C24 . . -173.7(3)
N2 Mo1 N4 C24 . . 90.6(3)
N1 Mo1 N4 C24 . . 52.6(8)
N5 Mo1 N4 C24 . . -97.3(3)
N3 Mo1 N5 C37 . . 10.9(4)
N6 Mo1 N5 C37 . . -179.1(4)
N2 Mo1 N5 C37 . . -141.2(6)
N4 Mo1 N5 C37 . . 87.9(3)
N1 Mo1 N5 C37 . . -87.0(3)
N3 Mo1 N5 C41 . . -158.5(3)
N6 Mo1 N5 C41 . . 11.5(3)
N2 Mo1 N5 C41 . . 49.4(8)
N4 Mo1 N5 C41 . . -81.6(3)
N1 Mo1 N5 C41 . . 103.5(3)
N3 Mo1 N6 C46 . . -129.8(5)
N2 Mo1 N6 C46 . . 1.1(3)
N4 Mo1 N6 C46 . . -93.9(3)
N1 Mo1 N6 C46 . . 78.8(3)
N5 Mo1 N6 C46 . . 174.7(3)
N3 Mo1 N6 C42 . . 47.8(7)
N2 Mo1 N6 C42 . . 178.7(2)
N4 Mo1 N6 C42 . . 83.7(3)
N1 Mo1 N6 C42 . . -103.6(3)
N5 Mo1 N6 C42 . . -7.7(2)
C5 N1 C1 C2 . . 0.7(6)
Mo1 N1 C1 C2 . . -173.4(3)
N1 C1 C2 C3 . . -0.8(6)
C1 C2 C3 C4 . . -0.2(6)
C1 C2 C3 C11 . . -178.7(4)
C2 C3 C4 C5 . . 1.4(7)
C11 C3 C4 C5 . . 179.8(5)
C1 N1 C5 C4 . . 0.5(5)
Mo1 N1 C5 C4 . . 175.2(3)
C1 N1 C5 C6 . . -178.2(3)
Mo1 N1 C5 C6 . . -3.6(4)
C3 C4 C5 N1 . . -1.6(6)
C3 C4 C5 C6 . . 177.1(4)
C10 N2 C6 C7 . . 0.7(6)
Mo1 N2 C6 C7 . . 175.9(3)
C10 N2 C6 C5 . . 179.8(3)
Mo1 N2 C6 C5 . . -4.9(4)
N1 C5 C6 N2 . . 5.7(5)
C4 C5 C6 N2 . . -173.1(4)
N1 C5 C6 C7 . . -175.2(4)
C4 C5 C6 C7 . . 6.1(6)
N2 C6 C7 C8 . . 0.6(7)
C5 C6 C7 C8 . . -178.5(4)
C6 C7 C8 C9 . . -1.5(7)
C6 C7 C8 C15 . . 179.6(5)
C7 C8 C9 C10 . . 1.2(7)
C15 C8 C9 C10 . . -180.0(5)
C6 N2 C10 C9 . . -1.0(6)
Mo1 N2 C10 C9 . . -175.7(3)
C8 C9 C10 N2 . . 0.1(7)
C2 C3 C11 C12 . . -46.1(8)
C4 C3 C11 C12 . . 135.5(6)
C2 C3 C11 C13 . . 75.1(8)
C4 C3 C11 C13 . . -103.3(8)
C2 C3 C11 C14 . . -165.1(6)
C4 C3 C11 C14 . . 16.6(8)
C9 C8 C15 C16 . . 53.3(8)
C7 C8 C15 C16 . . -127.9(7)
C9 C8 C15 C17 . . -70.2(8)
C7 C8 C15 C17 . . 108.6(6)
C9 C8 C15 C18 . . 170.1(7)
C7 C8 C15 C18 . . -11.1(9)
C23 N3 C19 C20 . . -1.6(6)
Mo1 N3 C19 C20 . . 179.7(3)
N3 C19 C20 C21 . . 1.6(6)
C19 C20 C21 C22 . . 0.1(6)
C19 C20 C21 C29 . . -177.9(4)
C20 C21 C22 C23 . . -1.6(6)
C29 C21 C22 C23 . . 176.3(4)
C19 N3 C23 C22 . . 0.0(5)
Mo1 N3 C23 C22 . . 178.8(3)
C19 N3 C23 C24 . . 179.6(3)
Mo1 N3 C23 C24 . . -1.6(4)
C21 C22 C23 N3 . . 1.6(5)
C21 C22 C23 C24 . . -178.0(3)
C28 N4 C24 C25 . . 1.4(5)
Mo1 N4 C24 C25 . . -178.9(3)
C28 N4 C24 C23 . . -179.2(3)
Mo1 N4 C24 C23 . . 0.5(4)
N3 C23 C24 N4 . . 0.7(4)
C22 C23 C24 N4 . . -179.7(3)
N3 C23 C24 C25 . . -179.9(3)
C22 C23 C24 C25 . . -0.3(5)
N4 C24 C25 C26 . . -0.4(5)
C23 C24 C25 C26 . . -179.7(3)
C24 C25 C26 C27 . . -1.2(5)
C24 C25 C26 C33 . . 179.5(3)
C25 C26 C27 C28 . . 1.8(6)
C33 C26 C27 C28 . . -178.9(4)
C24 N4 C28 C27 . . -0.8(6)
Mo1 N4 C28 C27 . . 179.5(3)
C26 C27 C28 N4 . . -0.8(6)
C20 C21 C29 C32' . . -124.0(11)
C22 C21 C29 C32' . . 58.1(11)
C20 C21 C29 C31 . . 54.6(6)
C22 C21 C29 C31 . . -123.3(5)
C20 C21 C29 C32 . . -66.9(6)
C22 C21 C29 C32 . . 115.2(5)
C20 C21 C29 C30' . . 111.9(11)
C22 C21 C29 C30' . . -66.0(11)
C20 C21 C29 C30 . . 174.5(5)
C22 C21 C29 C30 . . -3.5(6)
C20 C21 C29 C31' . . -1.1(12)
C22 C21 C29 C31' . . -179.0(11)
C27 C26 C33 C36' . . 76.5(12)
C25 C26 C33 C36' . . -104.2(12)
C27 C26 C33 C35 . . -112.9(5)
C25 C26 C33 C35 . . 66.4(5)
C27 C26 C33 C35' . . -58.4(13)
C25 C26 C33 C35' . . 120.9(13)
C27 C26 C33 C34 . . 123.5(5)
C25 C26 C33 C34 . . -57.2(5)
C27 C26 C33 C36 . . 7.4(6)
C25 C26 C33 C36 . . -173.2(4)
C27 C26 C33 C34' . . -163.9(10)
C25 C26 C33 C34' . . 15.4(11)
C41 N5 C37 C38 . . 0.3(6)
Mo1 N5 C37 C38 . . -168.9(3)
N5 C37 C38 C39 . . 1.9(7)
C37 C38 C39 C40 . . -1.9(6)
C37 C38 C39 C47 . . 178.9(4)
C38 C39 C40 C41 . . -0.2(6)
C47 C39 C40 C41 . . 179.0(4)
C37 N5 C41 C40 . . -2.5(6)
Mo1 N5 C41 C40 . . 167.8(3)
C37 N5 C41 C42 . . 176.4(3)
Mo1 N5 C41 C42 . . -13.3(4)
C39 C40 C41 N5 . . 2.5(6)
C39 C40 C41 C42 . . -176.3(3)
C46 N6 C42 C43 . . -0.4(5)
Mo1 N6 C42 C43 . . -178.2(3)
C46 N6 C42 C41 . . -179.0(3)
Mo1 N6 C42 C41 . . 3.3(4)
N5 C41 C42 N6 . . 6.7(5)
C40 C41 C42 N6 . . -174.4(3)
N5 C41 C42 C43 . . -171.8(3)
C40 C41 C42 C43 . . 7.1(6)
N6 C42 C43 C44 . . -0.4(5)
C41 C42 C43 C44 . . 178.0(3)
C42 C43 C44 C45 . . 0.9(5)
C42 C43 C44 C51 . . 178.4(3)
C43 C44 C45 C46 . . -0.5(5)
C51 C44 C45 C46 . . -178.0(3)
C42 N6 C46 C45 . . 0.8(5)
Mo1 N6 C46 C45 . . 178.3(3)
C44 C45 C46 N6 . . -0.3(6)
C38 C39 C47 C50 . . 120.2(7)
C40 C39 C47 C50 . . -58.9(7)
C38 C39 C47 C48 . . -5.2(7)
C40 C39 C47 C48 . . 175.7(5)
C38 C39 C47 C49 . . -124.0(5)
C40 C39 C47 C49 . . 56.9(6)
C45 C44 C51 C52 . . 111.0(4)
C43 C44 C51 C52 . . -66.4(5)
C45 C44 C51 C54 . . -9.0(6)
C43 C44 C51 C54 . . 173.6(4)
C45 C44 C51 C53 . . -129.3(4)
C43 C44 C51 C53 . . 53.3(5)
