#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/30/2233045.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_2233045
loop_
_publ_author_name
'Moroz, Yurii S.'
'Cozzolino, Anthony F.'
'Rybak-Akimova, Elena V.'
'Cummins, Christopher C.'
_publ_section_title
;
 Bis(μ₂-η²:η²-2,4,6-trimethylbenzonitrile)bis[(N-isopropyl-3,5-dimethylanilido)molybdenum(III)](Mo---Mo)
;
_journal_coeditor_code           ZL2410
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1643
_journal_page_last               m1644
_journal_paper_doi               10.1107/S1600536811044680
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo2 (C11 H16 N)4 (C10 H11 N)2]'
_chemical_formula_moiety         'C64 H86 Mo2 N6'
_chemical_formula_sum            'C64 H86 Mo2 N6'
_chemical_formula_weight         1131.27
_chemical_name_systematic
;
Bis(μ₂-η²:η²-2,4,6-trimethylbenzonitrile)bis[(N-isopropyl-
3,5-dimethylanilido)molybdenum(III)](Mo---Mo)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.262(2)
_cell_length_b                   17.090(3)
_cell_length_c                   13.306(2)
_cell_measurement_reflns_used    55443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      1.88
_cell_volume                     2844.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55443
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.514
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+14.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                4190
_reflns_number_total             7345
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        2844.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233045
_cod_database_fobs_code          2233045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.94612(3) 0.99741(3) 0.56542(3) 0.02648(14) Uani d . 1 1 . .
N N1 1.0387(3) 0.9050(3) 0.5088(3) 0.0293(11) Uani d . 1 1 . .
N N2 0.9342(4) 1.0655(3) 0.6828(4) 0.0372(12) Uani d D 1 1 . .
N N3 0.8204(3) 0.9260(3) 0.5336(4) 0.0347(12) Uani d D 1 1 . .
C C1 1.0935(4) 0.9466(3) 0.5926(4) 0.0265(12) Uani d . 1 1 . .
C C2 1.1925(4) 0.9270(4) 0.6799(4) 0.0297(12) Uani d . 1 1 A .
C C3 1.2509(4) 0.9866(4) 0.7474(4) 0.0341(14) Uani d . 1 1 . .
C C4 1.3495(4) 0.9667(4) 0.8245(5) 0.0423(16) Uani d . 1 1 A .
H H4 1.3894 1.0060 0.8683 0.051 Uiso calc R 1 1 . .
C C5 1.3885(4) 0.8927(4) 0.8374(5) 0.0446(17) Uani d . 1 1 . .
C C6 1.3278(4) 0.8341(4) 0.7753(5) 0.0406(15) Uani d . 1 1 A .
H H6 1.3528 0.7829 0.7864 0.049 Uiso calc R 1 1 . .
C C7 1.2296(4) 0.8488(4) 0.6962(4) 0.0319(13) Uani d . 1 1 . .
C C8 1.2093(5) 1.0688(4) 0.7414(5) 0.0432(15) Uani d . 1 1 A .
H H8A 1.1801 1.0846 0.6681 0.065 Uiso calc R 1 1 . .
H H8B 1.2666 1.1034 0.7784 0.065 Uiso calc R 1 1 . .
H H8C 1.1544 1.0711 0.7736 0.065 Uiso calc R 1 1 . .
C C9 1.4973(5) 0.8740(5) 0.9173(6) 0.070(3) Uani d . 1 1 A .
H H9A 1.5517 0.8858 0.8867 0.105 Uiso calc R 1 1 . .
H H9B 1.5005 0.8195 0.9355 0.105 Uiso calc R 1 1 . .
H H9C 1.5085 0.9049 0.9803 0.105 Uiso calc R 1 1 . .
C C10 1.1667(5) 0.7804(4) 0.6362(5) 0.0432(15) Uani d . 1 1 A .
H H10A 1.1572 0.7858 0.5618 0.065 Uiso calc R 1 1 . .
H H10B 1.0981 0.7789 0.6459 0.065 Uiso calc R 1 1 . .
H H10C 1.2047 0.7328 0.6627 0.065 Uiso calc R 1 1 . .
C C11 0.9237(5) 1.0201(4) 0.7667(4) 0.0363(15) Uani d . 1 1 A .
C C12 0.8446(5) 1.0306(4) 0.8144(5) 0.0437(16) Uani d . 1 1 . .
H H12 0.7966 1.0719 0.7923 0.052 Uiso calc R 1 1 A .
C C13 0.8364(5) 0.9810(5) 0.8934(4) 0.049(2) Uani d . 1 1 A .
C C14 0.9048(5) 0.9175(4) 0.9242(4) 0.0412(15) Uani d . 1 1 . .
H H14 0.8969 0.8831 0.9753 0.049 Uiso calc R 1 1 A .
C C15 0.9845(4) 0.9039(4) 0.8803(4) 0.0370(14) Uani d . 1 1 A .
C C16 0.9941(4) 0.9569(4) 0.8040(4) 0.0326(13) Uani d . 1 1 . .
H H16 1.0496 0.9500 0.7766 0.039 Uiso calc R 1 1 A .
C C17 0.7532(5) 0.9951(5) 0.9464(5) 0.059(2) Uani d . 1 1 . .
H H17A 0.7841 1.0252 1.0101 0.089 Uiso calc R 1 1 A .
H H17B 0.7288 0.9458 0.9642 0.089 Uiso calc R 1 1 . .
H H17C 0.6939 1.0232 0.8985 0.089 Uiso calc R 1 1 . .
C C18 1.0611(5) 0.8367(4) 0.9145(5) 0.0465(16) Uani d . 1 1 . .
H H18A 1.1106 0.8467 0.9845 0.070 Uiso calc R 1 1 A .
H H18B 1.0996 0.8308 0.8653 0.070 Uiso calc R 1 1 . .
H H18C 1.0221 0.7896 0.9156 0.070 Uiso calc R 1 1 . .
C C19A 0.9254(8) 1.1512(5) 0.6841(9) 0.038(2) Uani d PDU 0.683(7) 1 A 1
H H19A 0.9672 1.1715 0.6413 0.046 Uiso calc PR 0.683(7) 1 A 1
C C21A 0.8119(8) 1.1862(8) 0.6359(10) 0.051(3) Uani d PDU 0.683(7) 1 A 1
H H21D 0.7690 1.1704 0.6779 0.076 Uiso calc PR 0.683(7) 1 A 1
H H21E 0.7799 1.1676 0.5642 0.076 Uiso calc PR 0.683(7) 1 A 1
H H21F 0.8165 1.2422 0.6356 0.076 Uiso calc PR 0.683(7) 1 A 1
C C20A 0.9781(9) 1.1816(9) 0.7956(9) 0.046(2) Uani d PD 0.683(7) 1 A 1
H H20D 0.9347 1.1688 0.8385 0.069 Uiso calc PR 0.683(7) 1 A 1
H H20E 0.9859 1.2373 0.7936 0.069 Uiso calc PR 0.683(7) 1 A 1
H H20F 1.0472 1.1579 0.8259 0.069 Uiso calc PR 0.683(7) 1 A 1
C C19B 0.9603(19) 1.1499(10) 0.711(2) 0.038(2) Uani d PDU 0.317(7) 1 A 2
H H19B 1.0036 1.1651 0.6671 0.046 Uiso calc PR 0.317(7) 1 A 2
C C20B 1.0263(19) 1.179(2) 0.8245(19) 0.046(2) Uani d PDU 0.317(7) 1 A 2
H H20A 0.9841 1.1746 0.8705 0.069 Uiso calc PR 0.317(7) 1 A 2
H H20B 1.0456 1.2330 0.8209 0.069 Uiso calc PR 0.317(7) 1 A 2
H H20C 1.0899 1.1482 0.8522 0.069 Uiso calc PR 0.317(7) 1 A 2
C C21B 0.8616(17) 1.2008(18) 0.670(2) 0.051(3) Uani d PDU 0.317(7) 1 A 2
H H21A 0.8270 1.1912 0.5952 0.076 Uiso calc PR 0.317(7) 1 A 2
H H21B 0.8820 1.2549 0.6807 0.076 Uiso calc PR 0.317(7) 1 A 2
H H21C 0.8134 1.1887 0.7078 0.076 Uiso calc PR 0.317(7) 1 A 2
C C22A 0.7116(6) 0.9388(6) 0.4677(9) 0.027(2) Uani d PDU 0.683(7) 1 A 1
C C23A 0.6437(7) 0.8872(7) 0.3947(7) 0.033(2) Uani d PDU 0.683(7) 1 A 1
H H23A 0.6672 0.8370 0.3869 0.040 Uiso calc PR 0.683(7) 1 A 1
C C24A 0.5414(6) 0.9106(7) 0.3335(7) 0.037(2) Uani d PDU 0.683(7) 1 A 1
C C25A 0.5053(6) 0.9838(7) 0.3441(8) 0.040(2) Uani d PDU 0.683(7) 1 A 1
H H25A 0.4364 0.9980 0.3025 0.048 Uiso calc PR 0.683(7) 1 A 1
C C26A 0.5698(7) 1.0379(6) 0.4161(8) 0.0344(18) Uani d PDU 0.683(7) 1 A 1
C C27A 0.6723(6) 1.0137(6) 0.4776(7) 0.0295(19) Uani d PDU 0.683(7) 1 A 1
H H27A 0.7161 1.0483 0.5269 0.035 Uiso calc PR 0.683(7) 1 A 1
C C28A 0.4706(7) 0.8532(8) 0.2521(8) 0.057(3) Uani d PDU 0.683(7) 1 A 1
H H28A 0.4025 0.8490 0.2623 0.086 Uiso calc PR 0.683(7) 1 A 1
H H28B 0.5043 0.8028 0.2615 0.086 Uiso calc PR 0.683(7) 1 A 1
H H28C 0.4606 0.8719 0.1814 0.086 Uiso calc PR 0.683(7) 1 A 1
C C29A 0.5277(8) 1.1158(7) 0.4255(8) 0.050(2) Uani d PDU 0.683(7) 1 A 1
H H29A 0.4800 1.1321 0.3573 0.074 Uiso calc PR 0.683(7) 1 A 1
H H29B 0.5858 1.1523 0.4499 0.074 Uiso calc PR 0.683(7) 1 A 1
H H29C 0.4898 1.1140 0.4756 0.074 Uiso calc PR 0.683(7) 1 A 1
C C22B 0.7171(14) 0.9624(13) 0.490(2) 0.027(2) Uani d PDU 0.317(7) 1 A 2
C C23B 0.6383(14) 0.9158(13) 0.4197(18) 0.033(2) Uani d PDU 0.317(7) 1 A 2
H H23B 0.6526 0.8635 0.4106 0.040 Uiso calc PR 0.317(7) 1 A 2
C C24B 0.5386(14) 0.9470(13) 0.3635(17) 0.037(2) Uani d PDU 0.317(7) 1 A 2
C C25B 0.5201(15) 1.0238(12) 0.3792(18) 0.040(2) Uani d PDU 0.317(7) 1 A 2
H H25B 0.4542 1.0448 0.3397 0.048 Uiso calc PR 0.317(7) 1 A 2
C C26B 0.5936(14) 1.0727(11) 0.4507(16) 0.0344(18) Uani d PDU 0.317(7) 1 A 2
C C27B 0.6937(14) 1.0403(12) 0.5068(18) 0.0295(19) Uani d PDU 0.317(7) 1 A 2
H H27B 0.7450 1.0707 0.5558 0.035 Uiso calc PR 0.317(7) 1 A 2
C C28B 0.4540(16) 0.8961(16) 0.2848(18) 0.057(3) Uani d PDU 0.317(7) 1 A 2
H H28D 0.3844 0.9105 0.2860 0.086 Uiso calc PR 0.317(7) 1 A 2
H H28E 0.4673 0.8421 0.3046 0.086 Uiso calc PR 0.317(7) 1 A 2
H H28F 0.4570 0.9036 0.2144 0.086 Uiso calc PR 0.317(7) 1 A 2
C C29B 0.5700(17) 1.1550(12) 0.468(2) 0.050(2) Uani d PDU 0.317(7) 1 A 2
H H29D 0.5978 1.1885 0.4254 0.074 Uiso calc PR 0.317(7) 1 A 2
H H29E 0.6027 1.1681 0.5418 0.074 Uiso calc PR 0.317(7) 1 A 2
H H29F 0.4940 1.1621 0.4477 0.074 Uiso calc PR 0.317(7) 1 A 2
C C30 0.8460(4) 0.8482(4) 0.5816(4) 0.0321(13) Uani d . 1 1 A .
H H30 0.9189 0.8522 0.6324 0.039 Uiso calc R 1 1 . .
C C31 0.8491(5) 0.7815(4) 0.5064(5) 0.0420(15) Uani d . 1 1 . .
H H31A 0.7774 0.7663 0.4658 0.063 Uiso calc R 1 1 A .
H H31B 0.8862 0.7376 0.5472 0.063 Uiso calc R 1 1 . .
H H31C 0.8856 0.7985 0.4589 0.063 Uiso calc R 1 1 . .
C C32 0.7753(4) 0.8279(4) 0.6483(5) 0.0417(16) Uani d . 1 1 . .
H H32A 0.7785 0.8695 0.6977 0.062 Uiso calc R 1 1 A .
H H32B 0.8002 0.7803 0.6867 0.062 Uiso calc R 1 1 . .
H H32C 0.7029 0.8212 0.6022 0.062 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'
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 N3 3_776 . 128.66(18)
N1 Mo1 N2 3_776 . 86.9(2)
N3 Mo1 N2 . . 104.2(2)
N1 Mo1 C1 3_776 . 101.24(19)
N3 Mo1 C1 . . 117.2(2)
N2 Mo1 C1 . . 115.2(2)
N1 Mo1 C1 3_776 3_776 36.16(19)
N3 Mo1 C1 . 3_776 98.32(19)
N2 Mo1 C1 . 3_776 115.9(2)
C1 Mo1 C1 . 3_776 105.19(16)
N1 Mo1 N1 3_776 . 105.27(16)
N3 Mo1 N1 . . 90.58(18)
N2 Mo1 N1 . . 148.77(18)
C1 Mo1 N1 . . 34.94(18)
C1 Mo1 N1 3_776 . 88.27(17)
N1 Mo1 Mo1 3_776 3_776 57.82(13)
N3 Mo1 Mo1 . 3_776 119.08(14)
N2 Mo1 Mo1 . 3_776 135.20(15)
C1 Mo1 Mo1 . 3_776 55.23(14)
C1 Mo1 Mo1 3_776 3_776 49.97(12)
N1 Mo1 Mo1 . 3_776 47.46(12)
C1 N1 Mo1 . 3_776 81.3(3)
C1 N1 Mo1 . . 63.5(3)
Mo1 N1 Mo1 3_776 . 74.73(16)
C11 N2 C19A . . 120.8(6)
C11 N2 C19B . . 114.1(12)
C11 N2 Mo1 . . 110.8(4)
C19A N2 Mo1 . . 128.2(6)
C19B N2 Mo1 . . 133.1(13)
C22A N3 C30 . . 116.4(6)
C22B N3 C30 . . 128.4(13)
C22A N3 Mo1 . . 129.6(6)
C22B N3 Mo1 . . 115.9(11)
C30 N3 Mo1 . . 113.9(3)
N1 C1 C2 . . 129.9(5)
N1 C1 Mo1 . . 81.6(3)
C2 C1 Mo1 . . 141.2(4)
N1 C1 Mo1 . 3_776 62.5(3)
C2 C1 Mo1 . 3_776 135.8(4)
Mo1 C1 Mo1 . 3_776 74.81(16)
C3 C2 C7 . . 119.7(5)
C3 C2 C1 . . 119.8(5)
C7 C2 C1 . . 120.5(5)
C2 C3 C4 . . 118.1(6)
C2 C3 C8 . . 121.9(5)
C4 C3 C8 . . 120.0(6)
C5 C4 C3 . . 122.7(6)
C5 C4 H4 . . 118.7
C3 C4 H4 . . 118.7
C4 C5 C6 . . 118.7(5)
C4 C5 C9 . . 121.3(7)
C6 C5 C9 . . 120.0(7)
C5 C6 C7 . . 122.3(6)
C5 C6 H6 . . 118.9
C7 C6 H6 . . 118.9
C6 C7 C2 . . 118.3(6)
C6 C7 C10 . . 118.3(6)
C2 C7 C10 . . 123.4(5)
C3 C8 H8A . . 109.5
C3 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C3 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C5 C9 H9A . . 109.5
C5 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C5 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C7 C10 H10A . . 109.5
C7 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C7 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
N2 C11 C12 . . 125.1(6)
N2 C11 C16 . . 118.4(5)
C12 C11 C16 . . 116.5(5)
C13 C12 C11 . . 121.6(6)
C13 C12 H12 . . 119.2
C11 C12 H12 . . 119.2
C12 C13 C14 . . 119.7(5)
C12 C13 C17 . . 120.7(7)
C14 C13 C17 . . 119.5(6)
C13 C14 C15 . . 121.4(6)
C13 C14 H14 . . 119.3
C15 C14 H14 . . 119.3
C14 C15 C16 . . 117.7(6)
C14 C15 C18 . . 122.3(6)
C16 C15 C18 . . 120.0(5)
C15 C16 C11 . . 122.9(5)
C15 C16 H16 . . 118.5
C11 C16 H16 . . 118.5
C13 C17 H17A . . 109.5
C13 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C13 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
N2 C19A C20A . . 110.0(9)
N2 C19A C21A . . 116.8(9)
C20A C19A C21A . . 110.1(8)
N2 C19A H19A . . 106.4
C20A C19A H19A . . 106.4
C21A C19A H19A . . 106.4
N2 C19B C21B . . 111.2(18)
N2 C19B C20B . . 124(2)
C21B C19B C20B . . 107.7(16)
N2 C19B H19B . . 103.9
C21B C19B H19B . . 103.9
C20B C19B H19B . . 103.9
C19B C20B H20A . . 109.5
C19B C20B H20B . . 109.5
H20A C20B H20B . . 109.5
C19B C20B H20C . . 109.5
H20A C20B H20C . . 109.5
H20B C20B H20C . . 109.5
C19B C21B H21A . . 109.5
C19B C21B H21B . . 109.5
H21A C21B H21B . . 109.5
C19B C21B H21C . . 109.5
H21A C21B H21C . . 109.5
H21B C21B H21C . . 109.5
C23A C22A C27A . . 117.9(7)
C23A C22A N3 . . 127.9(8)
C27A C22A N3 . . 114.2(7)
C24A C23A C22A . . 120.3(9)
C24A C23A H23A . . 119.9
C22A C23A H23A . . 119.9
C25A C24A C23A . . 120.8(9)
C25A C24A C28A . . 120.5(8)
C23A C24A C28A . . 118.7(10)
C24A C25A C26A . . 121.4(8)
C24A C25A H25A . . 119.3
C26A C25A H25A . . 119.3
C27A C26A C25A . . 117.3(9)
C27A C26A C29A . . 123.0(10)
C25A C26A C29A . . 119.7(8)
C26A C27A C22A . . 122.3(8)
C26A C27A H27A . . 118.8
C22A C27A H27A . . 118.8
C23B C22B C27B . . 119.5(13)
C23B C22B N3 . . 115.1(14)
C27B C22B N3 . . 125.2(14)
C24B C23B C22B . . 120.6(16)
C24B C23B H23B . . 119.7
C22B C23B H23B . . 119.7
C25B C24B C23B . . 118.2(16)
C25B C24B C28B . . 121.6(16)
C23B C24B C28B . . 120.1(18)
C24B C25B C26B . . 124.2(15)
C24B C25B H25B . . 117.9
C26B C25B H25B . . 117.9
C25B C26B C27B . . 116.7(16)
C25B C26B C29B . . 122.8(15)
C27B C26B C29B . . 120.4(17)
C22B C27B C26B . . 120.7(15)
C22B C27B H27B . . 119.6
C26B C27B H27B . . 119.6
C24B C28B H28D . . 109.5
C24B C28B H28E . . 109.5
H28D C28B H28E . . 109.5
C24B C28B H28F . . 109.5
H28D C28B H28F . . 109.5
H28E C28B H28F . . 109.5
C26B C29B H29D . . 109.5
C26B C29B H29E . . 109.5
H29D C29B H29E . . 109.5
C26B C29B H29F . . 109.5
H29D C29B H29F . . 109.5
H29E C29B H29F . . 109.5
N3 C30 C31 . . 116.4(5)
N3 C30 C32 . . 111.2(5)
C31 C30 C32 . . 111.4(5)
N3 C30 H30 . . 105.7
C31 C30 H30 . . 105.7
C32 C30 H30 . . 105.7
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C30 C32 H32A . . 109.5
C30 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C30 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 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 3_776 1.982(5) n
Mo1 N3 . 1.995(5) n
Mo1 N2 . 1.995(5) n
Mo1 C1 . 2.059(5) n
Mo1 C1 3_776 2.208(5) n
Mo1 N1 . 2.276(5) n
Mo1 Mo1 3_776 2.5946(8) n
N1 C1 . 1.318(7) ?
N1 Mo1 3_776 1.982(5) ?
N2 C11 . 1.404(7) ?
N2 C19A . 1.469(10) ?
N2 C19B . 1.500(17) ?
N3 C22A . 1.435(8) ?
N3 C22B . 1.440(13) ?
N3 C30 . 1.465(8) ?
C1 C2 . 1.474(7) ?
C1 Mo1 3_776 2.208(5) ?
C2 C3 . 1.408(8) ?
C2 C7 . 1.416(8) ?
C3 C4 . 1.410(7) ?
C3 C8 . 1.502(9) ?
C4 C5 . 1.356(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.376(9) ?
C5 C9 . 1.514(8) ?
C6 C7 . 1.399(7) ?
C6 H6 . 0.9300 ?
C7 C10 . 1.502(9) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.406(8) ?
C11 C16 . 1.408(8) ?
C12 C13 . 1.382(9) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.387(9) ?
C13 C17 . 1.514(8) ?
C14 C15 . 1.387(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.397(8) ?
C15 C18 . 1.501(9) ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19A C20A . 1.507(12) ?
C19A C21A . 1.547(12) ?
C19A H19A . 0.9800 ?
C21A H21D . 0.9600 ?
C21A H21E . 0.9600 ?
C21A H21F . 0.9600 ?
C20A H20D . 0.9600 ?
C20A H20E . 0.9600 ?
C20A H20F . 0.9600 ?
C19B C21B . 1.515(18) ?
C19B C20B . 1.558(19) ?
C19B H19B . 0.9800 ?
C20B H20A . 0.9600 ?
C20B H20B . 0.9600 ?
C20B H20C . 0.9600 ?
C21B H21A . 0.9600 ?
C21B H21B . 0.9600 ?
C21B H21C . 0.9600 ?
C22A C23A . 1.397(10) ?
C22A C27A . 1.404(11) ?
C23A C24A . 1.389(10) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.363(15) ?
C24A C28A . 1.530(13) ?
C25A C26A . 1.401(14) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.397(10) ?
C26A C29A . 1.464(13) ?
C27A H27A . 0.9300 ?
C28A H28A . 0.9600 ?
C28A H28B . 0.9600 ?
C28A H28C . 0.9600 ?
C29A H29A . 0.9600 ?
C29A H29B . 0.9600 ?
C29A H29C . 0.9600 ?
C22B C23B . 1.396(16) ?
C22B C27B . 1.402(17) ?
C23B C24B . 1.391(16) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.36(2) ?
C24B C28B . 1.527(18) ?
C25B C26B . 1.39(2) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.403(16) ?
C26B C29B . 1.475(19) ?
C27B H27B . 0.9300 ?
C28B H28D . 0.9600 ?
C28B H28E . 0.9600 ?
C28B H28F . 0.9600 ?
C29B H29D . 0.9600 ?
C29B H29E . 0.9600 ?
C29B H29F . 0.9600 ?
C30 C31 . 1.527(8) ?
C30 C32 . 1.529(7) ?
C30 H30 . 0.9800 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
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
N1 Mo1 N1 C1 3_776 . 87.8(3)
N3 Mo1 N1 C1 . . -141.6(3)
N2 Mo1 N1 C1 . . -22.3(5)
C1 Mo1 N1 C1 3_776 . 120.1(3)
Mo1 Mo1 N1 C1 3_776 . 87.8(3)
N1 Mo1 N1 Mo1 3_776 3_776 0.0
N3 Mo1 N1 Mo1 . 3_776 130.57(16)
N2 Mo1 N1 Mo1 . 3_776 -110.1(3)
C1 Mo1 N1 Mo1 . 3_776 -87.8(3)
C1 Mo1 N1 Mo1 3_776 3_776 32.26(16)
N1 Mo1 N2 C11 3_776 . -178.4(4)
N3 Mo1 N2 C11 . . 52.4(4)
C1 Mo1 N2 C11 . . -77.4(4)
C1 Mo1 N2 C11 3_776 . 159.2(4)
N1 Mo1 N2 C11 . . -63.5(5)
Mo1 Mo1 N2 C11 3_776 . -142.5(3)
N1 Mo1 N2 C19A 3_776 . 7.8(6)
N3 Mo1 N2 C19A . . -121.3(6)
C1 Mo1 N2 C19A . . 108.8(6)
C1 Mo1 N2 C19A 3_776 . -14.6(7)
N1 Mo1 N2 C19A . . 122.7(7)
Mo1 Mo1 N2 C19A 3_776 . 43.7(7)
N1 Mo1 N2 C19B 3_776 . -15.9(11)
N3 Mo1 N2 C19B . . -145.1(11)
C1 Mo1 N2 C19B . . 85.1(12)
C1 Mo1 N2 C19B 3_776 . -38.3(12)
N1 Mo1 N2 C19B . . 99.0(12)
Mo1 Mo1 N2 C19B 3_776 . 19.9(12)
N1 Mo1 N3 C22A 3_776 . -14.6(8)
N2 Mo1 N3 C22A . . 82.9(7)
C1 Mo1 N3 C22A . . -148.4(7)
C1 Mo1 N3 C22A 3_776 . -36.5(7)
N1 Mo1 N3 C22A . . -124.9(7)
Mo1 Mo1 N3 C22A 3_776 . -85.0(7)
N1 Mo1 N3 C22B 3_776 . -31.6(15)
N2 Mo1 N3 C22B . . 66.0(15)
C1 Mo1 N3 C22B . . -165.3(15)
C1 Mo1 N3 C22B 3_776 . -53.4(15)
N1 Mo1 N3 C22B . . -141.8(15)
Mo1 Mo1 N3 C22B 3_776 . -102.0(15)
N1 Mo1 N3 C30 3_776 . 162.3(3)
N2 Mo1 N3 C30 . . -100.1(4)
C1 Mo1 N3 C30 . . 28.5(4)
C1 Mo1 N3 C30 3_776 . 140.4(4)
N1 Mo1 N3 C30 . . 52.1(4)
Mo1 Mo1 N3 C30 3_776 . 91.9(3)
Mo1 N1 C1 C2 3_776 . -128.2(5)
Mo1 N1 C1 C2 . . 154.6(6)
Mo1 N1 C1 Mo1 3_776 . 77.19(15)
Mo1 N1 C1 Mo1 . 3_776 -77.19(15)
N1 Mo1 C1 N1 3_776 . -100.6(3)
N3 Mo1 C1 N1 . . 44.3(4)
N2 Mo1 C1 N1 . . 167.4(3)
C1 Mo1 C1 N1 3_776 . -63.7(3)
Mo1 Mo1 C1 N1 3_776 . -63.7(3)
N1 Mo1 C1 C2 3_776 . 111.1(7)
N3 Mo1 C1 C2 . . -104.0(7)
N2 Mo1 C1 C2 . . 19.1(7)
C1 Mo1 C1 C2 3_776 . 148.0(8)
N1 Mo1 C1 C2 . . -148.3(9)
Mo1 Mo1 C1 C2 3_776 . 148.0(8)
N1 Mo1 C1 Mo1 3_776 3_776 -36.96(18)
N3 Mo1 C1 Mo1 . 3_776 107.96(19)
N2 Mo1 C1 Mo1 . 3_776 -128.88(19)
C1 Mo1 C1 Mo1 3_776 3_776 0.0
N1 Mo1 C1 Mo1 . 3_776 63.7(3)
N1 C1 C2 C3 . . 165.0(5)
Mo1 C1 C2 C3 . . -57.7(8)
Mo1 C1 C2 C3 3_776 . 75.2(7)
N1 C1 C2 C7 . . -14.8(8)
Mo1 C1 C2 C7 . . 122.6(6)
Mo1 C1 C2 C7 3_776 . -104.6(6)
C7 C2 C3 C4 . . 4.8(8)
C1 C2 C3 C4 . . -174.9(5)
C7 C2 C3 C8 . . -173.3(5)
C1 C2 C3 C8 . . 7.0(8)
C2 C3 C4 C5 . . -1.6(9)
C8 C3 C4 C5 . . 176.5(6)
C3 C4 C5 C6 . . -2.3(9)
C3 C4 C5 C9 . . 176.9(6)
C4 C5 C6 C7 . . 3.0(9)
C9 C5 C6 C7 . . -176.3(6)
C5 C6 C7 C2 . . 0.3(8)
C5 C6 C7 C10 . . -177.1(6)
C3 C2 C7 C6 . . -4.2(8)
C1 C2 C7 C6 . . 175.6(5)
C3 C2 C7 C10 . . 173.0(5)
C1 C2 C7 C10 . . -7.3(8)
C19A N2 C11 C12 . . 44.6(9)
C19B N2 C11 C12 . . 64.3(12)
Mo1 N2 C11 C12 . . -129.7(6)
C19A N2 C11 C16 . . -138.3(7)
C19B N2 C11 C16 . . -118.6(11)
Mo1 N2 C11 C16 . . 47.4(6)
N2 C11 C12 C13 . . 176.9(6)
C16 C11 C12 C13 . . -0.3(9)
C11 C12 C13 C14 . . -2.5(10)
C11 C12 C13 C17 . . 177.8(6)
C12 C13 C14 C15 . . 2.6(9)
C17 C13 C14 C15 . . -177.8(6)
C13 C14 C15 C16 . . 0.2(9)
C13 C14 C15 C18 . . 178.4(6)
C14 C15 C16 C11 . . -3.2(9)
C18 C15 C16 C11 . . 178.5(6)
N2 C11 C16 C15 . . -174.1(5)
C12 C11 C16 C15 . . 3.3(9)
C11 N2 C19A C20A . . 38.5(11)
C19B N2 C19A C20A . . -35(5)
Mo1 N2 C19A C20A . . -148.3(6)
C11 N2 C19A C21A . . -88.0(10)
C19B N2 C19A C21A . . -162(6)
Mo1 N2 C19A C21A . . 85.2(11)
C11 N2 C19B C21B . . -100.4(19)
C19A N2 C19B C21B . . 15(4)
Mo1 N2 C19B C21B . . 98(2)
C11 N2 C19B C20B . . 31(3)
C19A N2 C19B C20B . . 146(7)
Mo1 N2 C19B C20B . . -131(2)
C22B N3 C22A C23A . . -172(7)
C30 N3 C22A C23A . . -40.2(16)
Mo1 N3 C22A C23A . . 136.7(11)
C22B N3 C22A C27A . . 10(5)
C30 N3 C22A C27A . . 141.9(9)
Mo1 N3 C22A C27A . . -41.2(14)
C27A C22A C23A C24A . . 0.8(18)
N3 C22A C23A C24A . . -177.0(11)
C22A C23A C24A C25A . . -0.4(16)
C22A C23A C24A C28A . . 178.3(11)
C23A C24A C25A C26A . . 0.3(14)
C28A C24A C25A C26A . . -178.3(9)
C24A C25A C26A C27A . . -0.7(14)
C24A C25A C26A C29A . . -179.6(9)
C25A C26A C27A C22A . . 1.1(15)
C29A C26A C27A C22A . . 180.0(11)
C23A C22A C27A C26A . . -1.2(18)
N3 C22A C27A C26A . . 176.9(9)
C22A N3 C22B C23B . . 10(4)
C30 N3 C22B C23B . . -48(3)
Mo1 N3 C22B C23B . . 148(2)
C22A N3 C22B C27B . . -165(9)
C30 N3 C22B C27B . . 136(3)
Mo1 N3 C22B C27B . . -27(4)
C27B C22B C23B C24B . . 3(5)
N3 C22B C23B C24B . . -173(2)
C22B C23B C24B C25B . . 0(4)
C22B C23B C24B C28B . . 178(3)
C23B C24B C25B C26B . . -2(4)
C28B C24B C25B C26B . . 179(2)
C24B C25B C26B C27B . . 2(4)
C24B C25B C26B C29B . . -178(2)
C23B C22B C27B C26B . . -3(5)
N3 C22B C27B C26B . . 173(3)
C25B C26B C27B C22B . . 1(4)
C29B C26B C27B C22B . . -179(3)
C22A N3 C30 C31 . . 72.3(8)
C22B N3 C30 C31 . . 90.8(15)
Mo1 N3 C30 C31 . . -105.1(4)
C22A N3 C30 C32 . . -56.7(8)
C22B N3 C30 C32 . . -38.2(16)
Mo1 N3 C30 C32 . . 125.9(4)
