#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029150.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_7029150
loop_
_publ_author_name
'Shekar, Sukesh'
'Brown, Seth N.'
_publ_section_title
;
 Mixed amidophenolate-catecholates of molybdenum(vi).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3601
_journal_page_last               3611
_journal_paper_doi               10.1039/c3dt53496k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C90 H124 Mo2 N2 O9, 1.5(C6 H6)'
_chemical_formula_sum            'C99 H133 Mo2 N2 O9'
_chemical_formula_weight         1686.95
_chemical_name_common            '(tBuClip)Mo2(O)(Cat)3 . 1.5 C6H6'
_chemical_name_systematic
; 
(4,4'-Di-tert-butylbiphenyl-2,2'-bis((2-oxy- 
3,5-di-tert-butylphenyl)amido)-μ-bis(3,5-di-tert-butylcatecholato)- 
molybdenum(VI)-(3,5-di-tert-butylcatecholato)(oxo)molybdenum(VI)   
sesquibenzene solvate 
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.224(5)
_cell_angle_beta                 103.562(5)
_cell_angle_gamma                118.130(5)
_cell_formula_units_Z            2
_cell_length_a                   14.429(3)
_cell_length_b                   14.825(3)
_cell_length_c                   25.227(5)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.17
_cell_volume                     4584.8(16)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53565
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Blessing, R. H. (1995) Acta Cryst. A51, 33-38. 
  
Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'recatangular tablet'
_exptl_crystal_F_000             1794
_exptl_crystal_recrystallization_method
;
Crystals were grown from benzene layered with acetonitrile  
;
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         18537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0543
_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)+(0.0377P)²+1.6848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                11227
_reflns_number_total             18537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53496k.txt
_cod_data_source_block           ss156_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 1.43222(3) 0.33332(3) 0.310911(14) 0.01419(10) Uani 1 1 d .
Mo2 Mo 1.56584(3) 0.27127(3) 0.233691(14) 0.01243(9) Uani 1 1 d .
O O 1.4057(2) 0.4322(2) 0.31260(11) 0.0201(7) Uani 1 1 d .
O1 O 1.7046(2) 0.3729(2) 0.28853(10) 0.0146(6) Uani 1 1 d .
O2 O 1.4355(2) 0.2283(2) 0.16765(10) 0.0152(6) Uani 1 1 d .
O11 O 1.5112(2) 0.37849(19) 0.25054(10) 0.0136(6) Uani 1 1 d .
O12 O 1.6265(2) 0.37905(19) 0.18610(10) 0.0150(6) Uani 1 1 d .
O21 O 1.5288(2) 0.25308(19) 0.31182(10) 0.0135(6) Uani 1 1 d .
O22 O 1.5424(2) 0.3847(2) 0.38044(10) 0.0151(6) Uani 1 1 d .
O31 O 1.3136(2) 0.2304(2) 0.25194(11) 0.0187(7) Uani 1 1 d .
O32 O 1.3383(2) 0.2363(2) 0.35208(10) 0.0178(6) Uani 1 1 d .
N1 N 1.6768(2) 0.2322(2) 0.22254(12) 0.0126(7) Uani 1 1 d .
N2 N 1.4710(3) 0.1153(2) 0.22744(12) 0.0132(7) Uani 1 1 d .
C11 C 1.7849(3) 0.3046(3) 0.24472(16) 0.0154(9) Uani 1 1 d .
C12 C 1.7968(3) 0.3867(3) 0.27995(15) 0.0131(9) Uani 1 1 d .
C13 C 1.9003(3) 0.4726(3) 0.30382(16) 0.0169(9) Uani 1 1 d .
C14 C 1.9884(3) 0.4666(3) 0.29456(16) 0.0200(10) Uani 1 1 d .
H14A H 2.0593 0.5223 0.3109 0.024 Uiso 1 1 calc R
C15 C 1.9802(3) 0.3829(3) 0.26230(16) 0.0180(9) Uani 1 1 d .
C16 C 1.8776(3) 0.3025(3) 0.23715(16) 0.0162(9) Uani 1 1 d .
H16A H 1.8695 0.2461 0.2149 0.019 Uiso 1 1 calc R
C17 C 1.9126(3) 0.5665(3) 0.33609(16) 0.0187(9) Uani 1 1 d .
C18 C 2.0838(3) 0.3791(3) 0.26005(18) 0.0240(10) Uani 1 1 d .
C21 C 1.6531(3) 0.1473(3) 0.18398(15) 0.0132(9) Uani 1 1 d .
C22 C 1.6038(3) 0.0464(3) 0.19621(15) 0.0144(9) Uani 1 1 d .
C23 C 1.5856(3) -0.0305(3) 0.15720(16) 0.0207(10) Uani 1 1 d .
H23A H 1.5513 -0.1000 0.1643 0.025 Uiso 1 1 calc R
C24 C 1.6151(3) -0.0104(3) 0.10844(17) 0.0224(10) Uani 1 1 d .
H24A H 1.6006 -0.0658 0.0830 0.027 Uiso 1 1 calc R
C25 C 1.6658(3) 0.0904(3) 0.09642(16) 0.0203(10) Uani 1 1 d .
C26 C 1.6825(3) 0.1688(3) 0.13460(16) 0.0177(9) Uani 1 1 d .
H26A H 1.7145 0.2380 0.1269 0.021 Uiso 1 1 calc R
C27 C 1.7060(4) 0.1193(3) 0.04451(17) 0.0250(11) Uani 1 1 d .
C31 C 1.5012(3) 0.0518(3) 0.26197(15) 0.0127(9) Uani 1 1 d .
C32 C 1.5692(3) 0.0192(3) 0.24762(15) 0.0149(9) Uani 1 1 d .
C33 C 1.5932(3) -0.0467(3) 0.27988(16) 0.0177(9) Uani 1 1 d .
H33A H 1.6394 -0.0703 0.2713 0.021 Uiso 1 1 calc R
C34 C 1.5504(3) -0.0786(3) 0.32466(17) 0.0204(10) Uani 1 1 d .
H34A H 1.5678 -0.1239 0.3460 0.024 Uiso 1 1 calc R
C35 C 1.4828(3) -0.0457(3) 0.33892(16) 0.0173(9) Uani 1 1 d .
C36 C 1.4580(3) 0.0199(3) 0.30605(15) 0.0155(9) Uani 1 1 d .
H36A H 1.4108 0.0427 0.3142 0.019 Uiso 1 1 calc R
C37 C 1.4338(3) -0.0784(3) 0.38742(17) 0.0221(10) Uani 1 1 d .
C41 C 1.3747(3) 0.0635(3) 0.18649(15) 0.0138(9) Uani 1 1 d .
C42 C 1.3559(3) 0.1325(3) 0.15366(16) 0.0146(9) Uani 1 1 d .
C43 C 1.2599(3) 0.0966(3) 0.10954(16) 0.0164(9) Uani 1 1 d .
C44 C 1.1890(3) -0.0085(3) 0.10295(15) 0.0142(9) Uani 1 1 d .
H44A H 1.1228 -0.0351 0.0746 0.017 Uiso 1 1 calc R
C45 C 1.2074(3) -0.0796(3) 0.13532(16) 0.0140(9) Uani 1 1 d .
C46 C 1.3018(3) -0.0422(3) 0.17749(16) 0.0155(9) Uani 1 1 d .
H46A H 1.3169 -0.0875 0.2000 0.019 Uiso 1 1 calc R
C47 C 1.2391(3) 0.1707(3) 0.07342(16) 0.0190(9) Uani 1 1 d .
C48 C 1.1266(3) -0.1962(3) 0.12544(16) 0.0173(9) Uani 1 1 d .
C51 C 1.5143(3) 0.4397(3) 0.20857(15) 0.0135(9) Uani 1 1 d .
C52 C 1.5801(3) 0.4402(3) 0.17562(16) 0.0153(9) Uani 1 1 d .
C53 C 1.5980(3) 0.5058(3) 0.13446(16) 0.0172(9) Uani 1 1 d .
C54 C 1.5427(3) 0.5626(3) 0.12756(16) 0.0199(10) Uani 1 1 d .
H54A H 1.5532 0.6069 0.0999 0.024 Uiso 1 1 calc R
C55 C 1.4729(3) 0.5586(3) 0.15869(16) 0.0173(9) Uani 1 1 d .
C56 C 1.4594(3) 0.4950(3) 0.20004(15) 0.0163(9) Uani 1 1 d .
H56A H 1.4126 0.4900 0.2221 0.020 Uiso 1 1 calc R
C57 C 1.6746(3) 0.5128(3) 0.09935(17) 0.0191(10) Uani 1 1 d .
C58 C 1.4083(4) 0.6175(3) 0.14755(17) 0.0242(10) Uani 1 1 d .
C61 C 1.6024(3) 0.2723(3) 0.36109(16) 0.0147(9) Uani 1 1 d .
C62 C 1.6022(3) 0.3387(3) 0.40043(16) 0.0157(9) Uani 1 1 d .
C63 C 1.6667(3) 0.3602(3) 0.45516(15) 0.0159(9) Uani 1 1 d .
C64 C 1.7371(3) 0.3193(3) 0.46542(16) 0.0191(10) Uani 1 1 d .
H64A H 1.7818 0.3317 0.5018 0.023 Uiso 1 1 calc R
C65 C 1.7463(3) 0.2600(3) 0.42459(16) 0.0171(9) Uani 1 1 d .
C66 C 1.6759(3) 0.2352(3) 0.37243(16) 0.0169(9) Uani 1 1 d .
H66A H 1.6780 0.1931 0.3447 0.020 Uiso 1 1 calc R
C67 C 1.6616(3) 0.4282(3) 0.49931(16) 0.0217(10) Uani 1 1 d .
C68 C 1.8335(3) 0.2259(3) 0.43953(17) 0.0226(10) Uani 1 1 d .
C71 C 1.2242(3) 0.1568(3) 0.26612(16) 0.0159(9) Uani 1 1 d .
C72 C 1.2374(3) 0.1604(3) 0.32228(16) 0.0175(9) Uani 1 1 d .
C73 C 1.1511(3) 0.0941(3) 0.34376(16) 0.0170(9) Uani 1 1 d .
C74 C 1.0543(3) 0.0280(3) 0.30503(16) 0.0171(9) Uani 1 1 d .
H74A H 0.9943 -0.0177 0.3182 0.020 Uiso 1 1 calc R
C75 C 1.0389(3) 0.0239(3) 0.24787(16) 0.0192(10) Uani 1 1 d .
C76 C 1.1278(3) 0.0894(3) 0.22836(17) 0.0194(10) Uani 1 1 d .
H76A H 1.1218 0.0876 0.1900 0.023 Uiso 1 1 calc R
C77 C 1.1631(3) 0.1010(3) 0.40620(16) 0.0189(9) Uani 1 1 d .
C78 C 0.9249(3) -0.0460(3) 0.20954(17) 0.0219(10) Uani 1 1 d .
C171 C 2.0315(3) 0.6532(3) 0.3549(2) 0.0341(12) Uani 1 1 d .
H17A H 2.0758 0.6281 0.3789 0.051 Uiso 1 1 calc R
H17B H 2.0352 0.7120 0.3751 0.051 Uiso 1 1 calc R
H17C H 2.0594 0.6750 0.3227 0.051 Uiso 1 1 calc R
C172 C 1.8461(4) 0.6102(3) 0.29922(18) 0.0328(12) Uani 1 1 d .
H17D H 1.7693 0.5567 0.2870 0.049 Uiso 1 1 calc R
H17E H 1.8744 0.6320 0.2671 0.049 Uiso 1 1 calc R
H17F H 1.8524 0.6695 0.3201 0.049 Uiso 1 1 calc R
C173 C 1.8710(4) 0.5377(3) 0.38749(17) 0.0311(12) Uani 1 1 d .
H17G H 1.9129 0.5101 0.4114 0.047 Uiso 1 1 calc R
H17H H 1.7937 0.4854 0.3765 0.047 Uiso 1 1 calc R
H17I H 1.8797 0.5993 0.4075 0.047 Uiso 1 1 calc R
C181 C 2.1811(3) 0.4881(4) 0.2658(2) 0.0382(13) Uani 1 1 d .
H18A H 2.1929 0.5280 0.3001 0.057 Uiso 1 1 calc R
H18B H 2.1656 0.5226 0.2346 0.057 Uiso 1 1 calc R
H18C H 2.2466 0.4832 0.2663 0.057 Uiso 1 1 calc R
C182 C 2.0679(4) 0.3186(4) 0.20618(19) 0.0384(13) Uani 1 1 d .
H18D H 2.0063 0.2487 0.2018 0.058 Uiso 1 1 calc R
H18E H 2.1342 0.3146 0.2073 0.058 Uiso 1 1 calc R
H18F H 2.0531 0.3537 0.1751 0.058 Uiso 1 1 calc R
C183 C 2.1124(4) 0.3265(4) 0.3085(2) 0.0402(13) Uani 1 1 d .
H18G H 2.0515 0.2568 0.3058 0.060 Uiso 1 1 calc R
H18H H 2.1264 0.3668 0.3431 0.060 Uiso 1 1 calc R
H18I H 2.1778 0.3223 0.3076 0.060 Uiso 1 1 calc R
C271 C 1.8302(4) 0.1752(4) 0.0620(2) 0.0409(13) Uani 1 1 d .
H27A H 1.8557 0.1299 0.0807 0.061 Uiso 1 1 calc R
H27B H 1.8571 0.2380 0.0872 0.061 Uiso 1 1 calc R
H27C H 1.8578 0.1936 0.0295 0.061 Uiso 1 1 calc R
C272 C 1.6653(5) 0.0254(4) 0.0031(2) 0.0518(16) Uani 1 1 d .
H27D H 1.6908 -0.0211 0.0200 0.078 Uiso 1 1 calc R
H27E H 1.6935 0.0474 -0.0291 0.078 Uiso 1 1 calc R
H27F H 1.5854 -0.0108 -0.0085 0.078 Uiso 1 1 calc R
C273 C 1.6647(4) 0.1900(4) 0.01589(18) 0.0389(13) Uani 1 1 d .
H27G H 1.6905 0.2079 -0.0172 0.058 Uiso 1 1 calc R
H27H H 1.6926 0.2531 0.0410 0.058 Uiso 1 1 calc R
H27I H 1.5848 0.1540 0.0056 0.058 Uiso 1 1 calc R
C371 C 1.4744(4) -0.1438(4) 0.42146(18) 0.0341(12) Uani 1 1 d .
H37A H 1.5539 -0.1043 0.4359 0.051 Uiso 1 1 calc R
H37B H 1.4545 -0.2067 0.3982 0.051 Uiso 1 1 calc R
H37C H 1.4409 -0.1624 0.4521 0.051 Uiso 1 1 calc R
C372 C 1.3085(3) -0.1412(4) 0.36560(18) 0.0360(13) Uani 1 1 d .
H37D H 1.2885 -0.2030 0.3413 0.054 Uiso 1 1 calc R
H37E H 1.2812 -0.0989 0.3450 0.054 Uiso 1 1 calc R
H37F H 1.2763 -0.1618 0.3966 0.054 Uiso 1 1 calc R
C373 C 1.4631(4) 0.0185(3) 0.42546(17) 0.0268(11) Uani 1 1 d .
H37G H 1.5425 0.0590 0.4400 0.040 Uiso 1 1 calc R
H37H H 1.4296 -0.0026 0.4560 0.040 Uiso 1 1 calc R
H37I H 1.4358 0.0605 0.4045 0.040 Uiso 1 1 calc R
C471 C 1.3357(4) 0.2319(3) 0.04951(17) 0.0293(11) Uani 1 1 d .
H47A H 1.3454 0.1842 0.0273 0.044 Uiso 1 1 calc R
H47B H 1.4020 0.2714 0.0796 0.044 Uiso 1 1 calc R
H47C H 1.3217 0.2794 0.0263 0.044 Uiso 1 1 calc R
C472 C 1.1355(4) 0.1132(3) 0.02586(17) 0.0321(12) Uani 1 1 d .
H47D H 1.1432 0.0649 0.0030 0.048 Uiso 1 1 calc R
H47E H 1.1245 0.1631 0.0035 0.048 Uiso 1 1 calc R
H47F H 1.0726 0.0750 0.0407 0.048 Uiso 1 1 calc R
C473 C 1.2248(4) 0.2465(3) 0.10830(18) 0.0280(11) Uani 1 1 d .
H47G H 1.2904 0.2842 0.1389 0.042 Uiso 1 1 calc R
H47H H 1.1615 0.2080 0.1228 0.042 Uiso 1 1 calc R
H47I H 1.2135 0.2955 0.0853 0.042 Uiso 1 1 calc R
C481 C 1.1024(4) -0.2341(3) 0.17940(18) 0.0331(12) Uani 1 1 d .
H48A H 1.0689 -0.1985 0.1936 0.050 Uiso 1 1 calc R
H48B H 1.1705 -0.2195 0.2064 0.050 Uiso 1 1 calc R
H48C H 1.0522 -0.3086 0.1729 0.050 Uiso 1 1 calc R
C482 C 1.0186(3) -0.2244(3) 0.08295(18) 0.0269(11) Uani 1 1 d .
H48D H 0.9836 -0.1890 0.0958 0.040 Uiso 1 1 calc R
H48E H 0.9704 -0.2992 0.0782 0.040 Uiso 1 1 calc R
H48F H 1.0328 -0.2031 0.0477 0.040 Uiso 1 1 calc R
C483 C 1.1790(4) -0.2534(3) 0.10400(19) 0.0303(11) Uani 1 1 d .
H48G H 1.1282 -0.3278 0.0975 0.045 Uiso 1 1 calc R
H48H H 1.2465 -0.2393 0.1314 0.045 Uiso 1 1 calc R
H48I H 1.1956 -0.2295 0.0695 0.045 Uiso 1 1 calc R
C571 C 1.6289(3) 0.4071(3) 0.06544(16) 0.0241(10) Uani 1 1 d .
H57A H 1.5565 0.3872 0.0412 0.036 Uiso 1 1 calc R
H57B H 1.6231 0.3553 0.0903 0.036 Uiso 1 1 calc R
H57C H 1.6779 0.4116 0.0432 0.036 Uiso 1 1 calc R
C572 C 1.7890(3) 0.5450(3) 0.13678(17) 0.0265(11) Uani 1 1 d .
H57D H 1.8181 0.6124 0.1582 0.040 Uiso 1 1 calc R
H57E H 1.8373 0.5496 0.1142 0.040 Uiso 1 1 calc R
H57F H 1.7843 0.4936 0.1618 0.040 Uiso 1 1 calc R
C573 C 1.6869(4) 0.5924(3) 0.05930(18) 0.0299(11) Uani 1 1 d .
H57G H 1.6152 0.5738 0.0347 0.045 Uiso 1 1 calc R
H57H H 1.7354 0.5935 0.0375 0.045 Uiso 1 1 calc R
H57I H 1.7180 0.6608 0.0800 0.045 Uiso 1 1 calc R
C581 C 1.4372(4) 0.6864(4) 0.10217(18) 0.0358(13) Uani 1 1 d .
H58A H 1.5147 0.7382 0.1137 0.054 Uiso 1 1 calc R
H58B H 1.3929 0.7211 0.0957 0.054 Uiso 1 1 calc R
H58C H 1.4223 0.6439 0.0682 0.054 Uiso 1 1 calc R
C582 C 1.4321(4) 0.6860(3) 0.20019(17) 0.0287(11) Uani 1 1 d .
H58D H 1.5096 0.7377 0.2114 0.043 Uiso 1 1 calc R
H58E H 1.4137 0.6432 0.2296 0.043 Uiso 1 1 calc R
H58F H 1.3880 0.7208 0.1931 0.043 Uiso 1 1 calc R
C583 C 1.2862(4) 0.5382(4) 0.1291(2) 0.0369(13) Uani 1 1 d .
H58G H 1.2665 0.4938 0.1577 0.055 Uiso 1 1 calc R
H58H H 1.2707 0.4959 0.0949 0.055 Uiso 1 1 calc R
H58I H 1.2434 0.5744 0.1228 0.055 Uiso 1 1 calc R
C671 C 1.7318(4) 0.4350(4) 0.55614(17) 0.0323(12) Uani 1 1 d .
H67A H 1.8079 0.4637 0.5551 0.048 Uiso 1 1 calc R
H67B H 1.7062 0.3658 0.5673 0.048 Uiso 1 1 calc R
H67C H 1.7264 0.4797 0.5826 0.048 Uiso 1 1 calc R
C672 C 1.7017(4) 0.5384(3) 0.48409(17) 0.0287(11) Uani 1 1 d .
H67D H 1.7775 0.5678 0.4826 0.043 Uiso 1 1 calc R
H67E H 1.6970 0.5812 0.5119 0.043 Uiso 1 1 calc R
H67F H 1.6559 0.5363 0.4481 0.043 Uiso 1 1 calc R
C673 C 1.5424(3) 0.3823(3) 0.50180(17) 0.0292(11) Uani 1 1 d .
H67G H 1.5170 0.3123 0.5118 0.044 Uiso 1 1 calc R
H67H H 1.4966 0.3797 0.4657 0.044 Uiso 1 1 calc R
H67I H 1.5379 0.4256 0.5294 0.044 Uiso 1 1 calc R
C681 C 1.8154(4) 0.1589(4) 0.4857(2) 0.0469(15) Uani 1 1 d .
H68A H 1.7444 0.0962 0.4733 0.070 Uiso 1 1 calc R
H68B H 1.8168 0.1974 0.5178 0.070 Uiso 1 1 calc R
H68C H 1.8732 0.1400 0.4956 0.070 Uiso 1 1 calc R
C682 C 1.9469(4) 0.3226(4) 0.4590(2) 0.0456(14) Uani 1 1 d .
H68D H 2.0030 0.3015 0.4686 0.068 Uiso 1 1 calc R
H68E H 1.9499 0.3618 0.4913 0.068 Uiso 1 1 calc R
H68F H 1.9597 0.3659 0.4294 0.068 Uiso 1 1 calc R
C683 C 1.8344(4) 0.1664(4) 0.39032(19) 0.0405(14) Uani 1 1 d .
H68G H 1.7642 0.1030 0.3776 0.061 Uiso 1 1 calc R
H68H H 1.8930 0.1487 0.4013 0.061 Uiso 1 1 calc R
H68I H 1.8467 0.2093 0.3605 0.061 Uiso 1 1 calc R
C771 C 1.0598(3) 0.0195(3) 0.41989(17) 0.0297(11) Uani 1 1 d .
H77A H 1.0705 0.0262 0.4598 0.045 Uiso 1 1 calc R
H77B H 1.0449 -0.0495 0.4066 0.045 Uiso 1 1 calc R
H77C H 0.9980 0.0297 0.4020 0.045 Uiso 1 1 calc R
C772 C 1.1849(4) 0.2080(3) 0.42754(17) 0.0286(11) Uani 1 1 d .
H77D H 1.1928 0.2130 0.4673 0.043 Uiso 1 1 calc R
H77E H 1.1238 0.2185 0.4088 0.043 Uiso 1 1 calc R
H77F H 1.2522 0.2610 0.4202 0.043 Uiso 1 1 calc R
C773 C 1.2583(3) 0.0835(3) 0.43547(17) 0.0255(11) Uani 1 1 d .
H77G H 1.2658 0.0880 0.4752 0.038 Uiso 1 1 calc R
H77H H 1.3258 0.1364 0.4283 0.038 Uiso 1 1 calc R
H77I H 1.2438 0.0150 0.4216 0.038 Uiso 1 1 calc R
C781 C 0.8865(4) -0.1584(3) 0.2185(2) 0.0365(13) Uani 1 1 d .
H78A H 0.8879 -0.1652 0.2573 0.055 Uiso 1 1 calc R
H78B H 0.9350 -0.1807 0.2086 0.055 Uiso 1 1 calc R
H78C H 0.8120 -0.2017 0.1954 0.055 Uiso 1 1 calc R
C782 C 0.9232(4) -0.0369(4) 0.14856(17) 0.0358(13) Uani 1 1 d .
H78D H 0.9474 0.0350 0.1422 0.054 Uiso 1 1 calc R
H78E H 0.8488 -0.0808 0.1254 0.054 Uiso 1 1 calc R
H78F H 0.9722 -0.0591 0.1392 0.054 Uiso 1 1 calc R
C783 C 0.8441(3) -0.0137(4) 0.22134(19) 0.0307(11) Uani 1 1 d .
H78G H 0.8436 -0.0180 0.2600 0.046 Uiso 1 1 calc R
H78H H 0.7709 -0.0599 0.1977 0.046 Uiso 1 1 calc R
H78I H 0.8665 0.0573 0.2138 0.046 Uiso 1 1 calc R
C81 C 1.6974(4) -0.2393(4) 0.3148(2) 0.0382(13) Uani 1 1 d .
H81A H 1.7081 -0.2369 0.2790 0.046 Uiso 1 1 calc R
C82 C 1.6152(4) -0.3271(4) 0.3268(2) 0.0406(13) Uani 1 1 d .
H82A H 1.5704 -0.3855 0.2995 0.049 Uiso 1 1 calc R
C83 C 1.5983(4) -0.3300(4) 0.3783(2) 0.0397(13) Uani 1 1 d .
H83A H 1.5410 -0.3898 0.3865 0.048 Uiso 1 1 calc R
C84 C 1.6653(4) -0.2450(4) 0.41804(19) 0.0374(13) Uani 1 1 d .
H84A H 1.6538 -0.2466 0.4537 0.045 Uiso 1 1 calc R
C85 C 1.7484(4) -0.1584(4) 0.4064(2) 0.0413(13) Uani 1 1 d .
H85A H 1.7950 -0.1008 0.4340 0.050 Uiso 1 1 calc R
C86 C 1.7638(4) -0.1554(4) 0.35467(19) 0.0382(13) Uani 1 1 d .
H86A H 1.8205 -0.0952 0.3464 0.046 Uiso 1 1 calc R
C91 C 0.9714(4) -0.4419(4) -0.0361(2) 0.0458(14) Uani 1 1 d .
H91A H 0.9516 -0.4023 -0.0612 0.055 Uiso 1 1 calc R
C92 C 0.9131(4) -0.4850(4) 0.0020(2) 0.0443(14) Uani 1 1 d .
H92A H 0.8538 -0.4742 0.0034 0.053 Uiso 1 1 calc R
C93 C 0.9409(4) -0.5432(4) 0.0377(2) 0.0466(14) Uani 1 1 d .
H93A H 0.9003 -0.5733 0.0636 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Mo1 O22 94.36(12) . .
O Mo1 O31 104.96(12) . .
O22 Mo1 O31 156.98(11) . .
O Mo1 O32 103.50(12) . .
O22 Mo1 O32 85.23(11) . .
O31 Mo1 O32 78.25(11) . .
O Mo1 O11 95.42(11) . .
O22 Mo1 O11 107.15(10) . .
O31 Mo1 O11 83.72(10) . .
O32 Mo1 O11 156.60(11) . .
O Mo1 O21 158.35(12) . .
O22 Mo1 O21 74.15(10) . .
O31 Mo1 O21 90.95(10) . .
O32 Mo1 O21 93.93(10) . .
O11 Mo1 O21 71.43(9) . .
O12 Mo2 O1 80.66(10) . .
O12 Mo2 N1 84.92(11) . .
O1 Mo2 N1 76.14(11) . .
O12 Mo2 O2 78.04(10) . .
O1 Mo2 O2 154.90(10) . .
N1 Mo2 O2 114.71(11) . .
O12 Mo2 N2 139.49(11) . .
O1 Mo2 N2 132.31(11) . .
N1 Mo2 N2 82.58(12) . .
O2 Mo2 N2 72.70(11) . .
O12 Mo2 O21 141.11(10) . .
O1 Mo2 O21 74.90(10) . .
N1 Mo2 O21 117.06(11) . .
O2 Mo2 O21 115.06(10) . .
N2 Mo2 O21 77.89(11) . .
O12 Mo2 O11 76.90(10) . .
O1 Mo2 O11 83.23(10) . .
N1 Mo2 O11 154.45(11) . .
O2 Mo2 O11 79.15(10) . .
N2 Mo2 O11 122.82(11) . .
O21 Mo2 O11 70.63(9) . .
C12 O1 Mo2 117.0(2) . .
C42 O2 Mo2 122.6(2) . .
C51 O11 Mo1 137.0(2) . .
C51 O11 Mo2 110.7(2) . .
Mo1 O11 Mo2 109.52(11) . .
C52 O12 Mo2 116.1(2) . .
C61 O21 Mo2 125.1(2) . .
C61 O21 Mo1 113.0(2) . .
Mo2 O21 Mo1 103.80(10) . .
C62 O22 Mo1 122.5(2) . .
C71 O31 Mo1 117.2(2) . .
C72 O32 Mo1 117.1(2) . .
C11 N1 C21 117.6(3) . .
C11 N1 Mo2 116.2(3) . .
C21 N1 Mo2 124.6(2) . .
C41 N2 C31 115.6(3) . .
C41 N2 Mo2 120.7(2) . .
C31 N2 Mo2 123.5(2) . .
N1 C11 C16 127.6(4) . .
N1 C11 C12 112.0(3) . .
C16 C11 C12 120.4(4) . .
O1 C12 C13 124.8(3) . .
O1 C12 C11 114.0(3) . .
C13 C12 C11 121.1(4) . .
C14 C13 C12 115.6(4) . .
C14 C13 C17 122.8(4) . .
C12 C13 C17 121.5(3) . .
C13 C14 C15 124.7(4) . .
C13 C14 H14A 117.7 . .
C15 C14 H14A 117.7 . .
C16 C15 C14 118.3(4) . .
C16 C15 C18 121.5(4) . .
C14 C15 C18 120.0(4) . .
C15 C16 C11 119.6(4) . .
C15 C16 H16A 120.2 . .
C11 C16 H16A 120.2 . .
C13 C17 C173 111.1(3) . .
C13 C17 C171 112.5(3) . .
C173 C17 C171 107.7(3) . .
C13 C17 C172 109.2(3) . .
C173 C17 C172 108.7(4) . .
C171 C17 C172 107.5(4) . .
C183 C18 C182 109.1(4) . .
C183 C18 C15 108.1(3) . .
C182 C18 C15 112.0(3) . .
C183 C18 C181 107.9(4) . .
C182 C18 C181 108.2(4) . .
C15 C18 C181 111.5(3) . .
C22 C21 C26 120.9(4) . .
C22 C21 N1 120.6(3) . .
C26 C21 N1 118.5(3) . .
C23 C22 C21 116.8(4) . .
C23 C22 C32 120.2(4) . .
C21 C22 C32 123.0(3) . .
C24 C23 C22 123.0(4) . .
C24 C23 H23A 118.5 . .
C22 C23 H23A 118.5 . .
C23 C24 C25 120.4(4) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C24 C25 C26 117.5(4) . .
C24 C25 C27 123.5(4) . .
C26 C25 C27 119.0(4) . .
C25 C26 C21 121.3(4) . .
C25 C26 H26A 119.3 . .
C21 C26 H26A 119.3 . .
C272 C27 C271 109.1(4) . .
C272 C27 C25 112.4(4) . .
C271 C27 C25 107.9(4) . .
C272 C27 C273 107.4(4) . .
C271 C27 C273 110.1(4) . .
C25 C27 C273 109.9(3) . .
C36 C31 C32 122.0(4) . .
C36 C31 N2 119.9(3) . .
C32 C31 N2 118.1(3) . .
C33 C32 C31 117.4(4) . .
C33 C32 C22 122.4(4) . .
C31 C32 C22 119.9(3) . .
C32 C33 C34 120.9(4) . .
C32 C33 H33A 119.5 . .
C34 C33 H33A 119.5 . .
C35 C34 C33 121.6(4) . .
C35 C34 H34A 119.2 . .
C33 C34 H34A 119.2 . .
C34 C35 C36 117.4(4) . .
C34 C35 C37 123.7(4) . .
C36 C35 C37 118.9(4) . .
C31 C36 C35 120.8(4) . .
C31 C36 H36A 119.6 . .
C35 C36 H36A 119.6 . .
C35 C37 C371 112.7(3) . .
C35 C37 C372 109.0(3) . .
C371 C37 C372 108.8(4) . .
C35 C37 C373 109.6(3) . .
C371 C37 C373 108.4(3) . .
C372 C37 C373 108.4(4) . .
N2 C41 C46 127.0(4) . .
N2 C41 C42 110.7(3) . .
C46 C41 C42 122.3(4) . .
O2 C42 C41 113.1(3) . .
O2 C42 C43 126.2(4) . .
C41 C42 C43 120.7(4) . .
C44 C43 C42 115.0(4) . .
C44 C43 C47 124.0(4) . .
C42 C43 C47 121.1(3) . .
C43 C44 C45 125.1(4) . .
C43 C44 H44A 117.4 . .
C45 C44 H44A 117.4 . .
C46 C45 C44 118.3(4) . .
C46 C45 C48 118.7(3) . .
C44 C45 C48 123.0(3) . .
C45 C46 C41 118.6(4) . .
C45 C46 H46A 120.7 . .
C41 C46 H46A 120.7 . .
C43 C47 C471 109.9(3) . .
C43 C47 C472 111.6(3) . .
C471 C47 C472 108.7(3) . .
C43 C47 C473 109.4(3) . .
C471 C47 C473 109.0(3) . .
C472 C47 C473 108.2(3) . .
C481 C48 C482 108.7(3) . .
C481 C48 C45 110.1(3) . .
C482 C48 C45 112.8(3) . .
C481 C48 C483 108.5(4) . .
C482 C48 C483 108.0(3) . .
C45 C48 C483 108.7(3) . .
C56 C51 O11 124.0(3) . .
C56 C51 C52 122.7(4) . .
O11 C51 C52 113.4(3) . .
O12 C52 C51 117.7(3) . .
O12 C52 C53 123.0(4) . .
C51 C52 C53 119.3(4) . .
C54 C53 C52 116.5(4) . .
C54 C53 C57 122.6(3) . .
C52 C53 C57 120.9(4) . .
C53 C54 C55 124.3(4) . .
C53 C54 H54A 117.8 . .
C55 C54 H54A 117.8 . .
C56 C55 C54 117.6(4) . .
C56 C55 C58 119.7(4) . .
C54 C55 C58 122.7(4) . .
C51 C56 C55 119.5(4) . .
C51 C56 H56A 120.3 . .
C55 C56 H56A 120.3 . .
C573 C57 C572 107.5(3) . .
C573 C57 C53 112.3(3) . .
C572 C57 C53 109.9(3) . .
C573 C57 C571 108.0(3) . .
C572 C57 C571 109.6(3) . .
C53 C57 C571 109.6(3) . .
C55 C58 C581 112.1(3) . .
C55 C58 C582 110.1(3) . .
C581 C58 C582 108.4(4) . .
C55 C58 C583 108.2(3) . .
C581 C58 C583 108.6(4) . .
C582 C58 C583 109.5(4) . .
O21 C61 C66 125.1(4) . .
O21 C61 C62 113.7(3) . .
C66 C61 C62 121.1(4) . .
O22 C62 C61 114.3(3) . .
O22 C62 C63 124.1(4) . .
C61 C62 C63 121.4(4) . .
C64 C63 C62 115.5(4) . .
C64 C63 C67 123.0(3) . .
C62 C63 C67 121.5(4) . .
C63 C64 C65 123.8(4) . .
C63 C64 H64A 118.1 . .
C65 C64 H64A 118.1 . .
C66 C65 C64 118.4(4) . .
C66 C65 C68 122.3(4) . .
C64 C65 C68 119.3(3) . .
C65 C66 C61 119.3(4) . .
C65 C66 H66A 120.4 . .
C61 C66 H66A 120.4 . .
C671 C67 C63 112.7(3) . .
C671 C67 C672 107.9(4) . .
C63 C67 C672 109.7(3) . .
C671 C67 C673 108.6(3) . .
C63 C67 C673 108.6(3) . .
C672 C67 C673 109.3(4) . .
C681 C68 C683 109.0(4) . .
C681 C68 C65 110.6(4) . .
C683 C68 C65 112.2(3) . .
C681 C68 C682 108.8(4) . .
C683 C68 C682 107.2(4) . .
C65 C68 C682 108.9(4) . .
O31 C71 C76 123.7(4) . .
O31 C71 C72 113.4(4) . .
C76 C71 C72 122.8(4) . .
O32 C72 C71 113.0(3) . .
O32 C72 C73 126.2(4) . .
C71 C72 C73 120.7(4) . .
C74 C73 C72 115.5(4) . .
C74 C73 C77 123.2(3) . .
C72 C73 C77 121.2(4) . .
C73 C74 C75 124.6(4) . .
C73 C74 H74A 117.7 . .
C75 C74 H74A 117.7 . .
C76 C75 C74 117.9(4) . .
C76 C75 C78 122.7(4) . .
C74 C75 C78 119.3(4) . .
C71 C76 C75 118.4(4) . .
C71 C76 H76A 120.8 . .
C75 C76 H76A 120.8 . .
C771 C77 C772 108.4(3) . .
C771 C77 C773 108.0(3) . .
C772 C77 C773 109.9(3) . .
C771 C77 C73 111.8(3) . .
C772 C77 C73 109.1(3) . .
C773 C77 C73 109.6(3) . .
C781 C78 C75 110.3(4) . .
C781 C78 C783 109.3(3) . .
C75 C78 C783 109.6(3) . .
C781 C78 C782 108.7(4) . .
C75 C78 C782 111.8(3) . .
C783 C78 C782 107.2(4) . .
C17 C171 H17A 109.5 . .
C17 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C17 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C17 C172 H17D 109.5 . .
C17 C172 H17E 109.5 . .
H17D C172 H17E 109.5 . .
C17 C172 H17F 109.5 . .
H17D C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C17 C173 H17G 109.5 . .
C17 C173 H17H 109.5 . .
H17G C173 H17H 109.5 . .
C17 C173 H17I 109.5 . .
H17G C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
C18 C181 H18A 109.5 . .
C18 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
C18 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
C18 C182 H18D 109.5 . .
C18 C182 H18E 109.5 . .
H18D C182 H18E 109.5 . .
C18 C182 H18F 109.5 . .
H18D C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
C18 C183 H18G 109.5 . .
C18 C183 H18H 109.5 . .
H18G C183 H18H 109.5 . .
C18 C183 H18I 109.5 . .
H18G C183 H18I 109.5 . .
H18H C183 H18I 109.5 . .
C27 C271 H27A 109.5 . .
C27 C271 H27B 109.5 . .
H27A C271 H27B 109.5 . .
C27 C271 H27C 109.5 . .
H27A C271 H27C 109.5 . .
H27B C271 H27C 109.5 . .
C27 C272 H27D 109.5 . .
C27 C272 H27E 109.5 . .
H27D C272 H27E 109.5 . .
C27 C272 H27F 109.5 . .
H27D C272 H27F 109.5 . .
H27E C272 H27F 109.5 . .
C27 C273 H27G 109.5 . .
C27 C273 H27H 109.5 . .
H27G C273 H27H 109.5 . .
C27 C273 H27I 109.5 . .
H27G C273 H27I 109.5 . .
H27H C273 H27I 109.5 . .
C37 C371 H37A 109.5 . .
C37 C371 H37B 109.5 . .
H37A C371 H37B 109.5 . .
C37 C371 H37C 109.5 . .
H37A C371 H37C 109.5 . .
H37B C371 H37C 109.5 . .
C37 C372 H37D 109.5 . .
C37 C372 H37E 109.5 . .
H37D C372 H37E 109.5 . .
C37 C372 H37F 109.5 . .
H37D C372 H37F 109.5 . .
H37E C372 H37F 109.5 . .
C37 C373 H37G 109.5 . .
C37 C373 H37H 109.5 . .
H37G C373 H37H 109.5 . .
C37 C373 H37I 109.5 . .
H37G C373 H37I 109.5 . .
H37H C373 H37I 109.5 . .
C47 C471 H47A 109.5 . .
C47 C471 H47B 109.5 . .
H47A C471 H47B 109.5 . .
C47 C471 H47C 109.5 . .
H47A C471 H47C 109.5 . .
H47B C471 H47C 109.5 . .
C47 C472 H47D 109.5 . .
C47 C472 H47E 109.5 . .
H47D C472 H47E 109.5 . .
C47 C472 H47F 109.5 . .
H47D C472 H47F 109.5 . .
H47E C472 H47F 109.5 . .
C47 C473 H47G 109.5 . .
C47 C473 H47H 109.5 . .
H47G C473 H47H 109.5 . .
C47 C473 H47I 109.5 . .
H47G C473 H47I 109.5 . .
H47H C473 H47I 109.5 . .
C48 C481 H48A 109.5 . .
C48 C481 H48B 109.5 . .
H48A C481 H48B 109.5 . .
C48 C481 H48C 109.5 . .
H48A C481 H48C 109.5 . .
H48B C481 H48C 109.5 . .
C48 C482 H48D 109.5 . .
C48 C482 H48E 109.5 . .
H48D C482 H48E 109.5 . .
C48 C482 H48F 109.5 . .
H48D C482 H48F 109.5 . .
H48E C482 H48F 109.5 . .
C48 C483 H48G 109.5 . .
C48 C483 H48H 109.5 . .
H48G C483 H48H 109.5 . .
C48 C483 H48I 109.5 . .
H48G C483 H48I 109.5 . .
H48H C483 H48I 109.5 . .
C57 C571 H57A 109.5 . .
C57 C571 H57B 109.5 . .
H57A C571 H57B 109.5 . .
C57 C571 H57C 109.5 . .
H57A C571 H57C 109.5 . .
H57B C571 H57C 109.5 . .
C57 C572 H57D 109.5 . .
C57 C572 H57E 109.5 . .
H57D C572 H57E 109.5 . .
C57 C572 H57F 109.5 . .
H57D C572 H57F 109.5 . .
H57E C572 H57F 109.5 . .
C57 C573 H57G 109.5 . .
C57 C573 H57H 109.5 . .
H57G C573 H57H 109.5 . .
C57 C573 H57I 109.5 . .
H57G C573 H57I 109.5 . .
H57H C573 H57I 109.5 . .
C58 C581 H58A 109.5 . .
C58 C581 H58B 109.5 . .
H58A C581 H58B 109.5 . .
C58 C581 H58C 109.5 . .
H58A C581 H58C 109.5 . .
H58B C581 H58C 109.5 . .
C58 C582 H58D 109.5 . .
C58 C582 H58E 109.5 . .
H58D C582 H58E 109.5 . .
C58 C582 H58F 109.5 . .
H58D C582 H58F 109.5 . .
H58E C582 H58F 109.5 . .
C58 C583 H58G 109.5 . .
C58 C583 H58H 109.5 . .
H58G C583 H58H 109.5 . .
C58 C583 H58I 109.5 . .
H58G C583 H58I 109.5 . .
H58H C583 H58I 109.5 . .
C67 C671 H67A 109.5 . .
C67 C671 H67B 109.5 . .
H67A C671 H67B 109.5 . .
C67 C671 H67C 109.5 . .
H67A C671 H67C 109.5 . .
H67B C671 H67C 109.5 . .
C67 C672 H67D 109.5 . .
C67 C672 H67E 109.5 . .
H67D C672 H67E 109.5 . .
C67 C672 H67F 109.5 . .
H67D C672 H67F 109.5 . .
H67E C672 H67F 109.5 . .
C67 C673 H67G 109.5 . .
C67 C673 H67H 109.5 . .
H67G C673 H67H 109.5 . .
C67 C673 H67I 109.5 . .
H67G C673 H67I 109.5 . .
H67H C673 H67I 109.5 . .
C68 C681 H68A 109.5 . .
C68 C681 H68B 109.5 . .
H68A C681 H68B 109.5 . .
C68 C681 H68C 109.5 . .
H68A C681 H68C 109.5 . .
H68B C681 H68C 109.5 . .
C68 C682 H68D 109.5 . .
C68 C682 H68E 109.5 . .
H68D C682 H68E 109.5 . .
C68 C682 H68F 109.5 . .
H68D C682 H68F 109.5 . .
H68E C682 H68F 109.5 . .
C68 C683 H68G 109.5 . .
C68 C683 H68H 109.5 . .
H68G C683 H68H 109.5 . .
C68 C683 H68I 109.5 . .
H68G C683 H68I 109.5 . .
H68H C683 H68I 109.5 . .
C77 C771 H77A 109.5 . .
C77 C771 H77B 109.5 . .
H77A C771 H77B 109.5 . .
C77 C771 H77C 109.5 . .
H77A C771 H77C 109.5 . .
H77B C771 H77C 109.5 . .
C77 C772 H77D 109.5 . .
C77 C772 H77E 109.5 . .
H77D C772 H77E 109.5 . .
C77 C772 H77F 109.5 . .
H77D C772 H77F 109.5 . .
H77E C772 H77F 109.5 . .
C77 C773 H77G 109.5 . .
C77 C773 H77H 109.5 . .
H77G C773 H77H 109.5 . .
C77 C773 H77I 109.5 . .
H77G C773 H77I 109.5 . .
H77H C773 H77I 109.5 . .
C78 C781 H78A 109.5 . .
C78 C781 H78B 109.5 . .
H78A C781 H78B 109.5 . .
C78 C781 H78C 109.5 . .
H78A C781 H78C 109.5 . .
H78B C781 H78C 109.5 . .
C78 C782 H78D 109.5 . .
C78 C782 H78E 109.5 . .
H78D C782 H78E 109.5 . .
C78 C782 H78F 109.5 . .
H78D C782 H78F 109.5 . .
H78E C782 H78F 109.5 . .
C78 C783 H78G 109.5 . .
C78 C783 H78H 109.5 . .
H78G C783 H78H 109.5 . .
C78 C783 H78I 109.5 . .
H78G C783 H78I 109.5 . .
H78H C783 H78I 109.5 . .
C86 C81 C82 120.1(5) . .
C86 C81 H81A 119.9 . .
C82 C81 H81A 119.9 . .
C83 C82 C81 120.0(5) . .
C83 C82 H82A 120.0 . .
C81 C82 H82A 120.0 . .
C82 C83 C84 119.4(5) . .
C82 C83 H83A 120.3 . .
C84 C83 H83A 120.3 . .
C85 C84 C83 120.5(5) . .
C85 C84 H84A 119.8 . .
C83 C84 H84A 119.8 . .
C86 C85 C84 119.8(5) . .
C86 C85 H85A 120.1 . .
C84 C85 H85A 120.1 . .
C85 C86 C81 120.1(5) . .
C85 C86 H86A 119.9 . .
C81 C86 H86A 119.9 . .
C92 C91 C93 119.9(5) . 2_745
C92 C91 H91A 120.0 . .
C93 C91 H91A 120.0 2_745 .
C93 C92 C91 120.1(5) . .
C93 C92 H92A 120.0 . .
C91 C92 H92A 120.0 . .
C92 C93 C91 120.0(5) . 2_745
C92 C93 H93A 120.0 . .
C91 C93 H93A 120.0 2_745 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O 1.683(3) .
Mo1 O22 1.930(3) .
Mo1 O31 1.948(3) .
Mo1 O32 1.954(3) .
Mo1 O11 2.042(2) .
Mo1 O21 2.215(3) .
Mo2 O12 1.987(3) .
Mo2 O1 2.008(3) .
Mo2 N1 2.015(3) .
Mo2 O2 2.027(3) .
Mo2 N2 2.039(3) .
Mo2 O21 2.146(2) .
Mo2 O11 2.159(2) .
O1 C12 1.319(4) .
O2 C42 1.315(4) .
O11 C51 1.392(4) .
O12 C52 1.353(4) .
O21 C61 1.359(4) .
O22 C62 1.348(4) .
O31 C71 1.370(4) .
O32 C72 1.373(4) .
N1 C11 1.381(5) .
N1 C21 1.441(5) .
N2 C41 1.379(5) .
N2 C31 1.432(5) .
C11 C16 1.409(5) .
C11 C12 1.422(5) .
C12 C13 1.412(5) .
C13 C14 1.388(5) .
C13 C17 1.524(5) .
C14 C15 1.423(5) .
C14 H14A 0.9500 .
C15 C16 1.380(5) .
C15 C18 1.536(5) .
C16 H16A 0.9500 .
C17 C173 1.534(5) .
C17 C171 1.534(5) .
C17 C172 1.542(6) .
C18 C183 1.532(6) .
C18 C182 1.535(6) .
C18 C181 1.538(6) .
C21 C22 1.394(5) .
C21 C26 1.399(5) .
C22 C23 1.386(5) .
C22 C32 1.487(5) .
C23 C24 1.383(5) .
C23 H23A 0.9500 .
C24 C25 1.392(5) .
C24 H24A 0.9500 .
C25 C26 1.398(5) .
C25 C27 1.536(5) .
C26 H26A 0.9500 .
C27 C272 1.519(6) .
C27 C271 1.523(6) .
C27 C273 1.538(6) .
C31 C36 1.378(5) .
C31 C32 1.392(5) .
C32 C33 1.389(5) .
C33 C34 1.392(5) .
C33 H33A 0.9500 .
C34 C35 1.388(5) .
C34 H34A 0.9500 .
C35 C36 1.399(5) .
C35 C37 1.523(5) .
C36 H36A 0.9500 .
C37 C371 1.526(5) .
C37 C372 1.542(6) .
C37 C373 1.545(6) .
C41 C46 1.394(5) .
C41 C42 1.404(5) .
C42 C43 1.420(5) .
C43 C44 1.384(5) .
C43 C47 1.523(5) .
C44 C45 1.421(5) .
C44 H44A 0.9500 .
C45 C46 1.378(5) .
C45 C48 1.539(5) .
C46 H46A 0.9500 .
C47 C471 1.529(5) .
C47 C472 1.532(5) .
C47 C473 1.541(6) .
C48 C481 1.528(5) .
C48 C482 1.534(5) .
C48 C483 1.542(5) .
C51 C56 1.371(5) .
C51 C52 1.398(5) .
C52 C53 1.410(5) .
C53 C54 1.395(5) .
C53 C57 1.539(5) .
C54 C55 1.396(5) .
C54 H54A 0.9500 .
C55 C56 1.395(5) .
C55 C58 1.535(5) .
C56 H56A 0.9500 .
C57 C573 1.530(5) .
C57 C572 1.538(6) .
C57 C571 1.540(5) .
C58 C581 1.536(6) .
C58 C582 1.536(6) .
C58 C583 1.538(6) .
C61 C66 1.385(5) .
C61 C62 1.397(5) .
C62 C63 1.410(5) .
C63 C64 1.387(5) .
C63 C67 1.537(5) .
C64 C65 1.421(5) .
C64 H64A 0.9500 .
C65 C66 1.384(5) .
C65 C68 1.536(5) .
C66 H66A 0.9500 .
C67 C671 1.520(5) .
C67 C672 1.539(6) .
C67 C673 1.541(6) .
C68 C681 1.523(6) .
C68 C683 1.526(6) .
C68 C682 1.542(6) .
C71 C76 1.379(5) .
C71 C72 1.382(5) .
C72 C73 1.406(5) .
C73 C74 1.388(5) .
C73 C77 1.541(5) .
C74 C75 1.403(5) .
C74 H74A 0.9500 .
C75 C76 1.398(5) .
C75 C78 1.535(5) .
C76 H76A 0.9500 .
C77 C771 1.532(5) .
C77 C772 1.533(6) .
C77 C773 1.536(5) .
C78 C781 1.526(6) .
C78 C783 1.537(6) .
C78 C782 1.540(6) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C172 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
C182 H18D 0.9800 .
C182 H18E 0.9800 .
C182 H18F 0.9800 .
C183 H18G 0.9800 .
C183 H18H 0.9800 .
C183 H18I 0.9800 .
C271 H27A 0.9800 .
C271 H27B 0.9800 .
C271 H27C 0.9800 .
C272 H27D 0.9800 .
C272 H27E 0.9800 .
C272 H27F 0.9800 .
C273 H27G 0.9800 .
C273 H27H 0.9800 .
C273 H27I 0.9800 .
C371 H37A 0.9800 .
C371 H37B 0.9800 .
C371 H37C 0.9800 .
C372 H37D 0.9800 .
C372 H37E 0.9800 .
C372 H37F 0.9800 .
C373 H37G 0.9800 .
C373 H37H 0.9800 .
C373 H37I 0.9800 .
C471 H47A 0.9800 .
C471 H47B 0.9800 .
C471 H47C 0.9800 .
C472 H47D 0.9800 .
C472 H47E 0.9800 .
C472 H47F 0.9800 .
C473 H47G 0.9800 .
C473 H47H 0.9800 .
C473 H47I 0.9800 .
C481 H48A 0.9800 .
C481 H48B 0.9800 .
C481 H48C 0.9800 .
C482 H48D 0.9800 .
C482 H48E 0.9800 .
C482 H48F 0.9800 .
C483 H48G 0.9800 .
C483 H48H 0.9800 .
C483 H48I 0.9800 .
C571 H57A 0.9800 .
C571 H57B 0.9800 .
C571 H57C 0.9800 .
C572 H57D 0.9800 .
C572 H57E 0.9800 .
C572 H57F 0.9800 .
C573 H57G 0.9800 .
C573 H57H 0.9800 .
C573 H57I 0.9800 .
C581 H58A 0.9800 .
C581 H58B 0.9800 .
C581 H58C 0.9800 .
C582 H58D 0.9800 .
C582 H58E 0.9800 .
C582 H58F 0.9800 .
C583 H58G 0.9800 .
C583 H58H 0.9800 .
C583 H58I 0.9800 .
C671 H67A 0.9800 .
C671 H67B 0.9800 .
C671 H67C 0.9800 .
C672 H67D 0.9800 .
C672 H67E 0.9800 .
C672 H67F 0.9800 .
C673 H67G 0.9800 .
C673 H67H 0.9800 .
C673 H67I 0.9800 .
C681 H68A 0.9800 .
C681 H68B 0.9800 .
C681 H68C 0.9800 .
C682 H68D 0.9800 .
C682 H68E 0.9800 .
C682 H68F 0.9800 .
C683 H68G 0.9800 .
C683 H68H 0.9800 .
C683 H68I 0.9800 .
C771 H77A 0.9800 .
C771 H77B 0.9800 .
C771 H77C 0.9800 .
C772 H77D 0.9800 .
C772 H77E 0.9800 .
C772 H77F 0.9800 .
C773 H77G 0.9800 .
C773 H77H 0.9800 .
C773 H77I 0.9800 .
C781 H78A 0.9800 .
C781 H78B 0.9800 .
C781 H78C 0.9800 .
C782 H78D 0.9800 .
C782 H78E 0.9800 .
C782 H78F 0.9800 .
C783 H78G 0.9800 .
C783 H78H 0.9800 .
C783 H78I 0.9800 .
C81 C86 1.374(6) .
C81 C82 1.382(6) .
C81 H81A 0.9500 .
C82 C83 1.373(6) .
C82 H82A 0.9500 .
C83 C84 1.383(6) .
C83 H83A 0.9500 .
C84 C85 1.375(6) .
C84 H84A 0.9500 .
C85 C86 1.371(6) .
C85 H85A 0.9500 .
C86 H86A 0.9500 .
C91 C92 1.385(7) .
C91 C93 1.392(7) 2_745
C91 H91A 0.9500 .
C92 C93 1.371(7) .
C92 H92A 0.9500 .
C93 C91 1.392(7) 2_745
C93 H93A 0.9500 .
