#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001477.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_7001477
loop_
_publ_author_name
'Fedushkin, Igor L.'
'Skatova, Alexandra A.'
'Lukoyanov, Anton N.'
'Khvoinova, Nalalie M.'
'Piskunov, Alexander V.'
'Nikipelov, Alexander S.'
'Fukin, Georgy K.'
'Lysenko, Konstantin A.'
'Irran, Elisabeth'
'Schumann, Herbert'
_publ_section_title
;
 1,2-Bis(imino)acenaphthene complexes of molybdenum and nickel
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4689
_journal_page_last               4694
_journal_paper_doi               10.1039/b902709b
_journal_year                    2009
_chemical_formula_sum            'C40 H40 Mo N2 O4'
_chemical_formula_weight         708.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.820(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1081(4)
_cell_length_b                   20.0378(3)
_cell_length_c                   18.0358(4)
_cell_measurement_reflns_used    14789
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4001
_cell_measurement_theta_min      2.8566
_cell_volume                     7302.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74675
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                8314
_reflns_number_total             12838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902709b.txt
_cod_data_source_block           fed49
_cod_original_cell_volume        7302.1(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7001477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.010152(15) 0.593578(14) 0.749640(19) 0.02402(9) Uani 1 1 d . . .
Mo2 Mo 0.479719(16) 0.754024(16) 0.63590(2) 0.03210(10) Uani 1 1 d . . .
N1 N -0.04337(13) 0.49726(12) 0.75184(17) 0.0214(7) Uani 1 1 d . . .
N2 N -0.07195(13) 0.58694(13) 0.63819(16) 0.0219(7) Uani 1 1 d . . .
N3 N 0.54066(14) 0.82600(14) 0.72228(18) 0.0320(8) Uani 1 1 d . . .
N4 N 0.40936(14) 0.81435(14) 0.68148(18) 0.0311(8) Uani 1 1 d . . .
O1 O 0.11871(14) 0.58243(15) 0.90865(17) 0.0539(8) Uani 1 1 d . . .
O2 O 0.07608(14) 0.72536(13) 0.71593(17) 0.0506(8) Uani 1 1 d . . .
O3 O 0.12792(14) 0.53342(13) 0.69335(17) 0.0496(8) Uani 1 1 d . . .
O4 O -0.05638(15) 0.68486(13) 0.84937(17) 0.0510(8) Uani 1 1 d . . .
O5 O 0.59618(15) 0.68153(15) 0.5960(2) 0.0694(10) Uani 1 1 d . . .
O6 O 0.37406(14) 0.66499(14) 0.52151(18) 0.0552(8) Uani 1 1 d . . .
O7 O 0.49381(15) 0.62588(15) 0.74355(19) 0.0626(9) Uani 1 1 d . . .
O8 O 0.47388(15) 0.83678(15) 0.48414(19) 0.0591(9) Uani 1 1 d . . .
C1 C -0.08448(16) 0.47939(16) 0.6867(2) 0.0211(8) Uani 1 1 d . . .
C2 C -0.10052(16) 0.52902(16) 0.6232(2) 0.0211(8) Uani 1 1 d . . .
C3 C -0.14999(16) 0.49981(15) 0.5569(2) 0.0221(8) Uani 1 1 d . . .
C4 C -0.16185(16) 0.43471(16) 0.5809(2) 0.0240(8) Uani 1 1 d . . .
C5 C -0.12505(16) 0.41993(15) 0.6582(2) 0.0222(8) Uani 1 1 d . . .
C6 C -0.13266(17) 0.35839(16) 0.6880(2) 0.0301(9) Uani 1 1 d . . .
H6 H -0.1096 0.3474 0.7401 0.036 Uiso 1 1 calc R . .
C7 C -0.17550(18) 0.31169(18) 0.6396(2) 0.0364(10) Uani 1 1 d . . .
H7 H -0.1799 0.2687 0.6596 0.044 Uiso 1 1 calc R . .
C8 C -0.21073(18) 0.32610(17) 0.5650(2) 0.0375(10) Uani 1 1 d . . .
H8 H -0.2392 0.2934 0.5345 0.045 Uiso 1 1 calc R . .
C9 C -0.20514(16) 0.38911(17) 0.5332(2) 0.0278(9) Uani 1 1 d . . .
C10 C -0.23744(17) 0.41183(18) 0.4565(2) 0.0346(9) Uani 1 1 d . . .
H10 H -0.2672 0.3829 0.4213 0.042 Uiso 1 1 calc R . .
C11 C -0.22631(17) 0.47421(19) 0.4330(2) 0.0347(10) Uani 1 1 d . . .
H11 H -0.2486 0.4876 0.3815 0.042 Uiso 1 1 calc R . .
C12 C -0.18288(17) 0.51963(17) 0.4824(2) 0.0303(9) Uani 1 1 d . . .
H12 H -0.1764 0.5630 0.4647 0.036 Uiso 1 1 calc R . .
C13 C -0.03506(16) 0.45272(16) 0.8175(2) 0.0241(8) Uani 1 1 d . . .
C14 C -0.07572(16) 0.46332(16) 0.8655(2) 0.0238(8) Uani 1 1 d . . .
C15 C -0.06841(18) 0.41918(18) 0.9272(2) 0.0342(10) Uani 1 1 d . . .
H15 H -0.0952 0.4248 0.9610 0.041 Uiso 1 1 calc R . .
C16 C -0.02331(19) 0.36758(19) 0.9406(2) 0.0375(10) Uani 1 1 d . . .
H16 H -0.0199 0.3377 0.9824 0.045 Uiso 1 1 calc R . .
C17 C 0.01662(17) 0.35957(17) 0.8933(2) 0.0331(10) Uani 1 1 d . . .
H17 H 0.0478 0.3241 0.9031 0.040 Uiso 1 1 calc R . .
C18 C 0.01247(16) 0.40226(17) 0.8311(2) 0.0271(8) Uani 1 1 d . . .
C19 C 0.05843(17) 0.39295(17) 0.7817(2) 0.0326(10) Uani 1 1 d . . .
H19 H 0.0472 0.4274 0.7398 0.039 Uiso 1 1 calc R . .
C20 C 0.05074(19) 0.32411(17) 0.7432(2) 0.0420(11) Uani 1 1 d . . .
H20A H 0.0054 0.3190 0.7094 0.063 Uiso 1 1 calc R . .
H20B H 0.0599 0.2894 0.7832 0.063 Uiso 1 1 calc R . .
H20C H 0.0820 0.3199 0.7125 0.063 Uiso 1 1 calc R . .
C21 C 0.13089(18) 0.4038(2) 0.8300(3) 0.0514(12) Uani 1 1 d . . .
H21A H 0.1357 0.4484 0.8533 0.077 Uiso 1 1 calc R . .
H21B H 0.1598 0.3998 0.7965 0.077 Uiso 1 1 calc R . .
H21C H 0.1432 0.3701 0.8711 0.077 Uiso 1 1 calc R . .
C22 C -0.12757(17) 0.51752(17) 0.8506(2) 0.0320(9) Uani 1 1 d . . .
H22 H -0.1150 0.5518 0.8171 0.038 Uiso 1 1 calc R . .
C23 C -0.1309(2) 0.5529(2) 0.9242(3) 0.0531(12) Uani 1 1 d . . .
H23A H -0.0866 0.5686 0.9530 0.080 Uiso 1 1 calc R . .
H23B H -0.1471 0.5218 0.9565 0.080 Uiso 1 1 calc R . .
H23C H -0.1611 0.5910 0.9105 0.080 Uiso 1 1 calc R . .
C24 C -0.19551(17) 0.49100(19) 0.8060(2) 0.0408(11) Uani 1 1 d . . .
H24A H -0.1933 0.4712 0.7572 0.061 Uiso 1 1 calc R . .
H24B H -0.2275 0.5277 0.7951 0.061 Uiso 1 1 calc R . .
H24C H -0.2095 0.4570 0.8371 0.061 Uiso 1 1 calc R . .
C25 C -0.09615(17) 0.64094(15) 0.5840(2) 0.0243(8) Uani 1 1 d . . .
C26 C -0.15148(17) 0.67713(16) 0.5913(2) 0.0277(9) Uani 1 1 d . . .
C27 C -0.17224(18) 0.73083(17) 0.5414(2) 0.0351(10) Uani 1 1 d . . .
H27 H -0.2090 0.7567 0.5450 0.042 Uiso 1 1 calc R . .
C28 C -0.14049(19) 0.74736(18) 0.4867(2) 0.0394(10) Uani 1 1 d . . .
H28 H -0.1557 0.7843 0.4532 0.047 Uiso 1 1 calc R . .
C29 C -0.08736(19) 0.71101(17) 0.4802(2) 0.0341(10) Uani 1 1 d . . .
H29 H -0.0668 0.7225 0.4415 0.041 Uiso 1 1 calc R . .
C30 C -0.06298(17) 0.65729(16) 0.5296(2) 0.0259(9) Uani 1 1 d . . .
C31 C -0.00474(17) 0.61741(17) 0.5210(2) 0.0312(9) Uani 1 1 d . . .
H31 H 0.0088 0.5856 0.5656 0.037 Uiso 1 1 calc R . .
C32 C -0.02385(19) 0.57647(18) 0.4467(2) 0.0424(11) Uani 1 1 d . . .
H32A H -0.0596 0.5456 0.4477 0.064 Uiso 1 1 calc R . .
H32B H 0.0146 0.5511 0.4425 0.064 Uiso 1 1 calc R . .
H32C H -0.0389 0.6064 0.4021 0.064 Uiso 1 1 calc R . .
C33 C 0.0545(2) 0.6616(2) 0.5236(3) 0.0533(12) Uani 1 1 d . . .
H33A H 0.0626 0.6919 0.5680 0.080 Uiso 1 1 calc R . .
H33B H 0.0454 0.6877 0.4757 0.080 Uiso 1 1 calc R . .
H33C H 0.0936 0.6337 0.5287 0.080 Uiso 1 1 calc R . .
C34 C -0.18886(18) 0.65895(18) 0.6489(2) 0.0366(10) Uani 1 1 d . . .
H34 H -0.1594 0.6293 0.6889 0.044 Uiso 1 1 calc R . .
C35 C -0.25154(19) 0.61989(19) 0.6110(3) 0.0527(13) Uani 1 1 d . . .
H35A H -0.2402 0.5793 0.5873 0.079 Uiso 1 1 calc R . .
H35B H -0.2815 0.6474 0.5711 0.079 Uiso 1 1 calc R . .
H35C H -0.2733 0.6077 0.6503 0.079 Uiso 1 1 calc R . .
C36 C -0.2070(2) 0.7181(2) 0.6910(3) 0.0653(15) Uani 1 1 d . . .
H36A H -0.1672 0.7443 0.7152 0.098 Uiso 1 1 calc R . .
H36B H -0.2264 0.7022 0.7310 0.098 Uiso 1 1 calc R . .
H36C H -0.2392 0.7462 0.6540 0.098 Uiso 1 1 calc R . .
C37 C 0.07806(19) 0.58656(19) 0.8501(2) 0.0362(10) Uani 1 1 d . . .
C38 C 0.05092(19) 0.67732(19) 0.7287(2) 0.0336(10) Uani 1 1 d . . .
C39 C 0.0818(2) 0.55109(17) 0.7087(2) 0.0321(9) Uani 1 1 d . . .
C40 C -0.03748(19) 0.65008(17) 0.8096(2) 0.0326(9) Uani 1 1 d . . .
C41 C 0.50834(18) 0.86566(17) 0.7555(2) 0.0314(9) Uani 1 1 d . . .
C42 C 0.43576(18) 0.85823(18) 0.7341(2) 0.0314(9) Uani 1 1 d . . .
C43 C 0.41072(18) 0.90639(18) 0.7800(2) 0.0342(9) Uani 1 1 d . . .
C44 C 0.46703(19) 0.94143(18) 0.8248(2) 0.0341(9) Uani 1 1 d . . .
C45 C 0.52714(18) 0.91975(17) 0.8130(2) 0.0346(10) Uani 1 1 d . . .
C46 C 0.58537(19) 0.95040(19) 0.8543(2) 0.0416(11) Uani 1 1 d . . .
H46 H 0.6266 0.9365 0.8482 0.050 Uiso 1 1 calc R . .
C47 C 0.5825(2) 1.00237(19) 0.9053(2) 0.0453(11) Uani 1 1 d . . .
H47 H 0.6224 1.0238 0.9333 0.054 Uiso 1 1 calc R . .
C48 C 0.5239(2) 1.0233(2) 0.9162(2) 0.0461(11) Uani 1 1 d . . .
H48 H 0.5241 1.0589 0.9510 0.055 Uiso 1 1 calc R . .
C49 C 0.46331(19) 0.99266(18) 0.8763(2) 0.0378(10) Uani 1 1 d . . .
C50 C 0.3997(2) 1.0074(2) 0.8829(3) 0.0473(12) Uani 1 1 d . . .
H50 H 0.3945 1.0423 0.9163 0.057 Uiso 1 1 calc R . .
C51 C 0.3456(2) 0.9717(2) 0.8417(2) 0.0494(12) Uani 1 1 d . . .
H51 H 0.3038 0.9814 0.8491 0.059 Uiso 1 1 calc R . .
C52 C 0.34925(19) 0.92108(19) 0.7883(2) 0.0429(11) Uani 1 1 d . . .
H52 H 0.3107 0.8980 0.7593 0.051 Uiso 1 1 calc R . .
C53 C 0.61237(18) 0.83404(19) 0.7468(2) 0.0350(10) Uani 1 1 d . . .
C54 C 0.6406(2) 0.8801(2) 0.7078(3) 0.0440(11) Uani 1 1 d . . .
C55 C 0.7078(2) 0.8920(2) 0.7364(3) 0.0584(13) Uani 1 1 d . . .
H55 H 0.7280 0.9240 0.7117 0.070 Uiso 1 1 calc R . .
C56 C 0.7455(2) 0.8581(3) 0.7997(3) 0.0702(16) Uani 1 1 d . . .
H56 H 0.7915 0.8675 0.8191 0.084 Uiso 1 1 calc R . .
C57 C 0.7177(2) 0.8107(3) 0.8356(3) 0.0667(15) Uani 1 1 d . . .
H57 H 0.7447 0.7867 0.8786 0.080 Uiso 1 1 calc R . .
C58 C 0.6496(2) 0.7974(2) 0.8091(2) 0.0451(11) Uani 1 1 d . . .
C59 C 0.6194(2) 0.7451(2) 0.8497(3) 0.0582(13) Uani 1 1 d . . .
H59 H 0.5720 0.7400 0.8188 0.070 Uiso 1 1 calc R . .
C60 C 0.6524(3) 0.6768(3) 0.8506(3) 0.0957(19) Uani 1 1 d . . .
H60A H 0.6488 0.6632 0.7973 0.144 Uiso 1 1 calc R . .
H60B H 0.6302 0.6438 0.8745 0.144 Uiso 1 1 calc R . .
H60C H 0.6992 0.6798 0.8804 0.144 Uiso 1 1 calc R . .
C61 C 0.6199(3) 0.7675(3) 0.9313(3) 0.0855(17) Uani 1 1 d . . .
H61A H 0.5968 0.8103 0.9280 0.128 Uiso 1 1 calc R . .
H61B H 0.6658 0.7727 0.9637 0.128 Uiso 1 1 calc R . .
H61C H 0.5976 0.7340 0.9543 0.128 Uiso 1 1 calc R . .
C62 C 0.5999(2) 0.9174(2) 0.6362(3) 0.0551(13) Uani 1 1 d . . .
H62 H 0.5532 0.9013 0.6238 0.066 Uiso 1 1 calc R . .
C63 C 0.6254(3) 0.9019(2) 0.5668(3) 0.0826(17) Uani 1 1 d . . .
H63A H 0.6267 0.8534 0.5600 0.124 Uiso 1 1 calc R . .
H63B H 0.6701 0.9202 0.5760 0.124 Uiso 1 1 calc R . .
H63C H 0.5958 0.9220 0.5200 0.124 Uiso 1 1 calc R . .
C64 C 0.5999(3) 0.9928(2) 0.6506(3) 0.0898(19) Uani 1 1 d . . .
H64A H 0.5824 1.0016 0.6944 0.135 Uiso 1 1 calc R . .
H64B H 0.5721 1.0150 0.6042 0.135 Uiso 1 1 calc R . .
H64C H 0.6452 1.0099 0.6624 0.135 Uiso 1 1 calc R . .
C65 C 0.33786(18) 0.80686(17) 0.6586(2) 0.0302(9) Uani 1 1 d . . .
C66 C 0.29937(18) 0.84448(17) 0.5963(2) 0.0315(9) Uani 1 1 d . . .
C67 C 0.23126(19) 0.83573(19) 0.5765(2) 0.0403(10) Uani 1 1 d . . .
H67 H 0.2038 0.8606 0.5346 0.048 Uiso 1 1 calc R . .
C68 C 0.20245(19) 0.79202(19) 0.6161(3) 0.0438(11) Uani 1 1 d . . .
H68 H 0.1557 0.7873 0.6016 0.053 Uiso 1 1 calc R . .
C69 C 0.24137(18) 0.75547(19) 0.6761(3) 0.0430(11) Uani 1 1 d . . .
H69 H 0.2211 0.7251 0.7028 0.052 Uiso 1 1 calc R . .
C70 C 0.31006(18) 0.76173(18) 0.6990(2) 0.0358(10) Uani 1 1 d . . .
C71 C 0.3517(2) 0.7220(2) 0.7682(3) 0.0485(12) Uani 1 1 d . . .
H71 H 0.3991 0.7292 0.7704 0.058 Uiso 1 1 calc R . .
C72 C 0.3392(2) 0.6483(2) 0.7595(3) 0.0767(16) Uani 1 1 d . . .
H72A H 0.3491 0.6325 0.7126 0.115 Uiso 1 1 calc R . .
H72B H 0.2927 0.6392 0.7554 0.115 Uiso 1 1 calc R . .
H72C H 0.3677 0.6251 0.8048 0.115 Uiso 1 1 calc R . .
C73 C 0.3432(2) 0.7484(2) 0.8439(3) 0.0751(15) Uani 1 1 d . . .
H73A H 0.3533 0.7962 0.8483 0.113 Uiso 1 1 calc R . .
H73B H 0.3735 0.7247 0.8875 0.113 Uiso 1 1 calc R . .
H73C H 0.2975 0.7413 0.8447 0.113 Uiso 1 1 calc R . .
C74 C 0.3295(2) 0.89399(19) 0.5529(2) 0.0444(11) Uani 1 1 d . . .
H74 H 0.3781 0.8852 0.5676 0.053 Uiso 1 1 calc R . .
C75 C 0.3029(3) 0.8850(3) 0.4665(3) 0.0817(17) Uani 1 1 d . . .
H75A H 0.3049 0.8377 0.4536 0.123 Uiso 1 1 calc R . .
H75B H 0.3297 0.9112 0.4408 0.123 Uiso 1 1 calc R . .
H75C H 0.2569 0.9003 0.4490 0.123 Uiso 1 1 calc R . .
C76 C 0.3199(3) 0.9661(2) 0.5757(3) 0.0818(18) Uani 1 1 d . . .
H76A H 0.3373 0.9710 0.6320 0.123 Uiso 1 1 calc R . .
H76B H 0.2727 0.9771 0.5593 0.123 Uiso 1 1 calc R . .
H76C H 0.3437 0.9963 0.5503 0.123 Uiso 1 1 calc R . .
C77 C 0.5524(2) 0.7090(2) 0.6105(2) 0.0449(11) Uani 1 1 d . . .
C78 C 0.41402(19) 0.69776(19) 0.5640(2) 0.0369(10) Uani 1 1 d . . .
C79 C 0.48788(19) 0.6751(2) 0.7100(3) 0.0442(11) Uani 1 1 d . . .
C80 C 0.47552(19) 0.8110(2) 0.5419(3) 0.0408(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Mo1 C38 89.71(15) . . ?
C37 Mo1 C40 83.67(15) . . ?
C38 Mo1 C40 86.45(14) . . ?
C37 Mo1 C39 83.37(15) . . ?
C38 Mo1 C39 82.88(14) . . ?
C40 Mo1 C39 163.23(15) . . ?
C37 Mo1 N1 99.16(13) . . ?
C38 Mo1 N1 170.40(13) . . ?
C40 Mo1 N1 98.12(12) . . ?
C39 Mo1 N1 94.42(11) . . ?
C37 Mo1 N2 171.84(12) . . ?
C38 Mo1 N2 98.37(13) . . ?
C40 Mo1 N2 97.91(13) . . ?
C39 Mo1 N2 96.42(12) . . ?
N1 Mo1 N2 72.70(10) . . ?
C77 Mo2 C78 91.85(16) . . ?
C77 Mo2 C80 84.86(16) . . ?
C78 Mo2 C80 85.34(16) . . ?
C77 Mo2 C79 82.68(16) . . ?
C78 Mo2 C79 84.12(16) . . ?
C80 Mo2 C79 163.39(16) . . ?
C77 Mo2 N3 97.44(14) . . ?
C78 Mo2 N3 170.70(13) . . ?
C80 Mo2 N3 95.55(14) . . ?
C79 Mo2 N3 96.92(14) . . ?
C77 Mo2 N4 170.22(15) . . ?
C78 Mo2 N4 97.80(13) . . ?
C80 Mo2 N4 97.45(13) . . ?
C79 Mo2 N4 96.68(13) . . ?
N3 Mo2 N4 72.90(11) . . ?
C1 N1 C13 117.5(3) . . ?
C1 N1 Mo1 115.5(2) . . ?
C13 N1 Mo1 126.9(2) . . ?
C2 N2 C25 118.3(3) . . ?
C2 N2 Mo1 115.5(2) . . ?
C25 N2 Mo1 126.1(2) . . ?
C41 N3 C53 115.5(3) . . ?
C41 N3 Mo2 116.2(2) . . ?
C53 N3 Mo2 128.3(2) . . ?
C42 N4 C65 118.0(3) . . ?
C42 N4 Mo2 116.3(2) . . ?
C65 N4 Mo2 125.6(2) . . ?
N1 C1 C5 135.3(3) . . ?
N1 C1 C2 117.4(3) . . ?
C5 C1 C2 107.2(3) . . ?
N2 C2 C3 134.9(3) . . ?
N2 C2 C1 116.8(3) . . ?
C3 C2 C1 108.2(3) . . ?
C12 C3 C4 118.5(3) . . ?
C12 C3 C2 136.0(3) . . ?
C4 C3 C2 105.4(3) . . ?
C9 C4 C5 122.9(3) . . ?
C9 C4 C3 123.7(3) . . ?
C5 C4 C3 113.4(3) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C1 135.5(3) . . ?
C4 C5 C1 105.8(3) . . ?
C5 C6 C7 118.6(3) . . ?
C8 C7 C6 122.5(3) . . ?
C7 C8 C9 120.4(3) . . ?
C4 C9 C8 116.9(3) . . ?
C4 C9 C10 115.6(3) . . ?
C8 C9 C10 127.5(3) . . ?
C11 C10 C9 121.2(3) . . ?
C10 C11 C12 122.3(4) . . ?
C3 C12 C11 118.8(3) . . ?
C18 C13 C14 122.6(3) . . ?
C18 C13 N1 120.0(3) . . ?
C14 C13 N1 117.4(3) . . ?
C15 C14 C13 116.8(3) . . ?
C15 C14 C22 120.3(3) . . ?
C13 C14 C22 122.8(3) . . ?
C16 C15 C14 121.7(3) . . ?
C17 C16 C15 119.8(4) . . ?
C16 C17 C18 121.5(3) . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C19 119.9(3) . . ?
C13 C18 C19 122.6(3) . . ?
C18 C19 C20 112.2(3) . . ?
C18 C19 C21 110.5(3) . . ?
C20 C19 C21 109.9(3) . . ?
C14 C22 C24 111.5(3) . . ?
C14 C22 C23 113.2(3) . . ?
C24 C22 C23 110.4(3) . . ?
C30 C25 C26 122.7(3) . . ?
C30 C25 N2 119.9(3) . . ?
C26 C25 N2 117.4(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C34 120.0(3) . . ?
C25 C26 C34 123.2(3) . . ?
C28 C27 C26 121.3(3) . . ?
C29 C28 C27 120.7(3) . . ?
C28 C29 C30 121.0(4) . . ?
C29 C30 C25 117.5(3) . . ?
C29 C30 C31 120.1(3) . . ?
C25 C30 C31 122.3(3) . . ?
C30 C31 C33 112.0(3) . . ?
C30 C31 C32 111.0(3) . . ?
C33 C31 C32 110.3(3) . . ?
C36 C34 C35 108.4(3) . . ?
C36 C34 C26 114.3(3) . . ?
C35 C34 C26 111.9(3) . . ?
O1 C37 Mo1 179.1(3) . . ?
O2 C38 Mo1 178.1(3) . . ?
O3 C39 Mo1 170.1(3) . . ?
O4 C40 Mo1 171.0(3) . . ?
N3 C41 C45 134.7(3) . . ?
N3 C41 C42 117.4(3) . . ?
C45 C41 C42 107.9(3) . . ?
N4 C42 C43 135.3(3) . . ?
N4 C42 C41 117.1(3) . . ?
C43 C42 C41 107.6(3) . . ?
C52 C43 C44 119.5(3) . . ?
C52 C43 C42 134.9(4) . . ?
C44 C43 C42 105.6(3) . . ?
C49 C44 C45 123.3(4) . . ?
C49 C44 C43 122.9(3) . . ?
C45 C44 C43 113.8(3) . . ?
C46 C45 C44 118.6(3) . . ?
C46 C45 C41 136.3(3) . . ?
C44 C45 C41 105.1(3) . . ?
C45 C46 C47 118.9(4) . . ?
C48 C47 C46 122.1(4) . . ?
C47 C48 C49 121.0(4) . . ?
C44 C49 C50 116.5(4) . . ?
C44 C49 C48 116.0(4) . . ?
C50 C49 C48 127.5(4) . . ?
C51 C50 C49 120.6(4) . . ?
C50 C51 C52 122.8(4) . . ?
C43 C52 C51 117.7(4) . . ?
C58 C53 C54 122.5(4) . . ?
C58 C53 N3 118.9(3) . . ?
C54 C53 N3 118.6(4) . . ?
C55 C54 C53 117.9(4) . . ?
C55 C54 C62 119.8(4) . . ?
C53 C54 C62 122.3(4) . . ?
C56 C55 C54 120.8(5) . . ?
C55 C56 C57 120.7(5) . . ?
C56 C57 C58 120.5(5) . . ?
C53 C58 C57 117.5(4) . . ?
C53 C58 C59 122.7(4) . . ?
C57 C58 C59 119.8(4) . . ?
C58 C59 C60 111.7(4) . . ?
C58 C59 C61 111.7(4) . . ?
C60 C59 C61 112.0(4) . . ?
C54 C62 C63 110.3(4) . . ?
C54 C62 C64 111.6(4) . . ?
C63 C62 C64 110.9(4) . . ?
C70 C65 C66 122.3(3) . . ?
C70 C65 N4 118.6(3) . . ?
C66 C65 N4 119.1(3) . . ?
C67 C66 C65 117.1(3) . . ?
C67 C66 C74 120.5(4) . . ?
C65 C66 C74 122.3(3) . . ?
C68 C67 C66 121.8(4) . . ?
C69 C68 C67 119.8(4) . . ?
C68 C69 C70 121.5(4) . . ?
C69 C70 C65 117.5(4) . . ?
C69 C70 C71 120.0(3) . . ?
C65 C70 C71 122.4(3) . . ?
C72 C71 C73 111.9(4) . . ?
C72 C71 C70 112.7(4) . . ?
C73 C71 C70 111.3(3) . . ?
C75 C74 C66 111.8(4) . . ?
C75 C74 C76 110.6(4) . . ?
C66 C74 C76 111.9(3) . . ?
O5 C77 Mo2 179.2(4) . . ?
O6 C78 Mo2 178.8(3) . . ?
O7 C79 Mo2 170.7(4) . . ?
O8 C80 Mo2 172.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C37 1.963(4) . ?
Mo1 C38 1.971(4) . ?
Mo1 C40 2.023(4) . ?
Mo1 C39 2.051(4) . ?
Mo1 N1 2.242(3) . ?
Mo1 N2 2.246(3) . ?
Mo2 C77 1.946(4) . ?
Mo2 C78 1.958(4) . ?
Mo2 C80 2.023(5) . ?
Mo2 C79 2.045(5) . ?
Mo2 N3 2.237(3) . ?
Mo2 N4 2.247(3) . ?
N1 C1 1.293(4) . ?
N1 C13 1.452(4) . ?
N2 C2 1.300(4) . ?
N2 C25 1.449(4) . ?
N3 C41 1.301(4) . ?
N3 C53 1.458(4) . ?
N4 C42 1.295(4) . ?
N4 C65 1.453(4) . ?
O1 C37 1.155(4) . ?
O2 C38 1.154(4) . ?
O3 C39 1.142(4) . ?
O4 C40 1.151(4) . ?
O5 C77 1.168(4) . ?
O6 C78 1.164(4) . ?
O7 C79 1.145(4) . ?
O8 C80 1.155(4) . ?
C1 C5 1.470(4) . ?
C1 C2 1.480(5) . ?
C2 C3 1.463(5) . ?
C3 C12 1.381(5) . ?
C3 C4 1.419(4) . ?
C4 C9 1.399(5) . ?
C4 C5 1.418(5) . ?
C5 C6 1.373(4) . ?
C6 C7 1.414(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.406(5) . ?
C9 C10 1.427(5) . ?
C10 C11 1.362(5) . ?
C11 C12 1.410(5) . ?
C13 C18 1.395(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.395(5) . ?
C14 C22 1.510(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.371(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.508(5) . ?
C19 C20 1.531(5) . ?
C19 C21 1.541(5) . ?
C22 C24 1.523(5) . ?
C22 C23 1.525(5) . ?
C25 C30 1.398(5) . ?
C25 C26 1.413(4) . ?
C26 C27 1.390(5) . ?
C26 C34 1.519(5) . ?
C27 C28 1.385(5) . ?
C28 C29 1.370(5) . ?
C29 C30 1.397(5) . ?
C30 C31 1.512(5) . ?
C31 C33 1.522(5) . ?
C31 C32 1.523(5) . ?
C34 C36 1.516(5) . ?
C34 C35 1.519(5) . ?
C41 C45 1.473(5) . ?
C41 C42 1.475(5) . ?
C42 C43 1.466(5) . ?
C43 C52 1.381(5) . ?
C43 C44 1.415(5) . ?
C44 C49 1.402(5) . ?
C44 C45 1.414(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.403(5) . ?
C47 C48 1.372(5) . ?
C48 C49 1.413(5) . ?
C49 C50 1.412(5) . ?
C50 C51 1.371(5) . ?
C51 C52 1.415(5) . ?
C53 C58 1.381(5) . ?
C53 C54 1.394(5) . ?
C54 C55 1.382(6) . ?
C54 C62 1.524(6) . ?
C55 C56 1.369(6) . ?
C56 C57 1.374(6) . ?
C57 C58 1.403(6) . ?
C58 C59 1.520(6) . ?
C59 C60 1.532(6) . ?
C59 C61 1.537(6) . ?
C62 C63 1.530(6) . ?
C62 C64 1.532(6) . ?
C65 C70 1.394(5) . ?
C65 C66 1.400(5) . ?
C66 C67 1.389(5) . ?
C66 C74 1.513(5) . ?
C67 C68 1.377(5) . ?
C68 C69 1.367(5) . ?
C69 C70 1.394(5) . ?
C70 C71 1.525(5) . ?
C71 C72 1.500(5) . ?
C71 C73 1.522(6) . ?
C74 C75 1.507(6) . ?
C74 C76 1.531(5) . ?
