#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011625.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_7011625
loop_
_publ_author_name
'Gibson, Vernon C.'
'Graham, Andrew J.'
'Ormsby, Daniel L.'
'Ward, Brian P.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 The effect of Brønsted acids on the stability of oxo-alkoxide and
 imido-alkoxide complexes of molybdenum
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2597
_journal_paper_doi               10.1039/b202281h
_journal_year                    2002
_chemical_formula_sum            'C83.5 H130 Mo4 N6 O8'
_chemical_formula_weight         1729.70
_chemical_name_systematic
; 
? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                97.763(11)
_cell_angle_beta                 108.433(10)
_cell_angle_gamma                113.899(11)
_cell_formula_units_Z            1
_cell_length_a                   12.2759(15)
_cell_length_b                   15.073(2)
_cell_length_c                   15.1840(15)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      11.27
_cell_volume                     2322.0(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7048
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  0.4550
_exptl_absorpt_correction_T_min  0.0428
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Ruby red'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       prisms
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1008P)²+0.1421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1367
_reflns_number_observed          4687
_reflns_number_total             6652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202281h.txt
_cod_data_source_block           VG0020
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1421P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1421P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2322.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.50 H130 N6 O8 Mo4'
_cod_database_code               7011625
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.90347(6) 0.46913(3) 0.36394(3) 0.0476(2) Uani 1 d . .
Mo2 Mo 0.94774(6) 0.30200(3) 0.47729(3) 0.0541(2) Uani 1 d . .
O1 O 0.8411(5) 0.3283(3) 0.3831(3) 0.0561(13) Uani 1 d . .
O2 O 1.0739(4) 0.4708(2) 0.4816(2) 0.0324(9) Uani 1 d . .
O3 O 1.0153(5) 0.6218(3) 0.4050(3) 0.0531(12) Uani 1 d . .
O4 O 1.0835(6) 0.2926(4) 0.4687(5) 0.076(2) Uani 1 d . .
N1 N 0.9415(6) 0.4403(4) 0.2678(3) 0.058(2) Uani 1 d . .
N2 N 0.7513(6) 0.4631(4) 0.3126(4) 0.0489(14) Uani 1 d . .
N3 N 0.8427(7) 0.1825(4) 0.4729(4) 0.064(2) Uani 1 d . .
C1 C 1.1556(12) 0.2338(7) 0.4733(8) 0.092(3) Uani 1 d . .
C2 C 1.1072(13) 0.1519(8) 0.5197(10) 0.114(4) Uani 1 d . .
H2A H 1.1209(13) 0.1827(8) 0.5845(10) 0.171 Uiso 1 calc R .
H2B H 1.1541(13) 0.1139(8) 0.5223(10) 0.171 Uiso 1 calc R .
H2C H 1.0156(13) 0.1070(8) 0.4817(10) 0.171 Uiso 1 calc R .
C3 C 1.2996(12) 0.3099(9) 0.5346(10) 0.120(4) Uani 1 d . .
H3A H 1.3113(12) 0.3383(9) 0.5995(10) 0.181 Uiso 1 calc R .
H3B H 1.3269(12) 0.3635(9) 0.5059(10) 0.181 Uiso 1 calc R .
H3C H 1.3511(12) 0.2757(9) 0.5369(10) 0.181 Uiso 1 calc R .
C4 C 1.1361(15) 0.1892(9) 0.3727(10) 0.129(5) Uani 1 d . .
H4A H 1.1676(15) 0.2428(9) 0.3449(10) 0.194 Uiso 1 calc R .
H4B H 1.0447(15) 0.1445(9) 0.3337(10) 0.194 Uiso 1 calc R .
H4C H 1.1833(15) 0.1515(9) 0.3743(10) 0.194 Uiso 1 calc R .
C5 C 0.9579(9) 0.4201(6) 0.1808(5) 0.064(2) Uani 1 d . .
C6 C 1.0853(11) 0.4635(7) 0.1831(6) 0.078(3) Uani 1 d . .
C7 C 1.0930(13) 0.4408(10) 0.0948(7) 0.109(4) Uani 1 d . .
H7A H 1.1750(13) 0.4693(10) 0.0933(7) 0.131 Uiso 1 calc R .
C8 C 0.9888(18) 0.3798(12) 0.0109(8) 0.137(5) Uani 1 d . .
H8A H 1.0001(18) 0.3667(12) -0.0463(8) 0.164 Uiso 1 calc R .
C9 C 0.8654(15) 0.3368(10) 0.0095(7) 0.118(4) Uani 1 d . .
H9A H 0.7942(15) 0.2939(10) -0.0489(7) 0.141 Uiso 1 calc R .
C10 C 0.8451(11) 0.3555(7) 0.0916(5) 0.080(3) Uani 1 d . .
C11 C 1.2038(10) 0.5276(7) 0.2795(7) 0.084(3) Uani 1 d . .
H11A H 1.1780(10) 0.5631(7) 0.3213(7) 0.100 Uiso 1 calc R .
C12 C 1.2456(13) 0.4600(9) 0.3302(8) 0.118(4) Uani 1 d . .
H12A H 1.1733(13) 0.4104(9) 0.3386(8) 0.177 Uiso 1 calc R .
H12B H 1.3162(13) 0.5007(9) 0.3928(8) 0.177 Uiso 1 calc R .
H12C H 1.2739(13) 0.4259(9) 0.2915(8) 0.177 Uiso 1 calc R .
C13 C 1.3155(12) 0.6076(9) 0.2647(9) 0.123(4) Uani 1 d . .
H13A H 1.2861(12) 0.6493(9) 0.2324(9) 0.184 Uiso 1 calc R .
H13B H 1.3443(12) 0.5746(9) 0.2255(9) 0.184 Uiso 1 calc R .
H13C H 1.3866(12) 0.6494(9) 0.3268(9) 0.184 Uiso 1 calc R .
C14 C 0.7102(10) 0.3098(7) 0.0909(6) 0.084(3) Uani 1 d . .
H14A H 0.7133(10) 0.3576(7) 0.1434(6) 0.101 Uiso 1 calc R .
C15 C 0.6043(12) 0.2984(9) -0.0027(7) 0.116(4) Uani 1 d . .
H15A H 0.6301(12) 0.3622(9) -0.0166(7) 0.175 Uiso 1 calc R .
H15B H 0.5239(12) 0.2782(9) 0.0052(7) 0.175 Uiso 1 calc R .
H15C H 0.5923(12) 0.2474(9) -0.0555(7) 0.175 Uiso 1 calc R .
C16 C 0.6714(13) 0.2109(9) 0.1135(10) 0.128(5) Uani 1 d . .
H16A H 0.5852(13) 0.1855(9) 0.1120(10) 0.193 Uiso 1 calc R .
H16B H 0.7319(13) 0.2210(9) 0.1770(10) 0.193 Uiso 1 calc R .
H16C H 0.6721(13) 0.1625(9) 0.0658(10) 0.193 Uiso 1 calc R .
C17 C 0.6269(8) 0.4409(5) 0.2478(4) 0.060(2) Uani 1 d . .
C18 C 0.6152(9) 0.5087(6) 0.1940(5) 0.068(2) Uani 1 d . .
C19 C 0.4898(11) 0.4790(8) 0.1255(6) 0.092(3) Uani 1 d . .
H19A H 0.4777(11) 0.5211(8) 0.0884(6) 0.111 Uiso 1 calc R .
C20 C 0.3849(11) 0.3899(8) 0.1117(7) 0.099(3) Uani 1 d . .
H20A H 0.3035(11) 0.3702(8) 0.0632(7) 0.118 Uiso 1 calc R .
C21 C 0.3998(10) 0.3295(8) 0.1693(7) 0.093(3) Uani 1 d . .
H21A H 0.3263(10) 0.2706(8) 0.1609(7) 0.111 Uiso 1 calc R .
C22 C 0.5177(9) 0.3519(6) 0.2386(5) 0.069(2) Uani 1 d . .
C23 C 0.7339(9) 0.6068(6) 0.2096(6) 0.072(3) Uani 1 d . .
H23A H 0.7956(9) 0.6290(6) 0.2777(6) 0.086 Uiso 1 calc R .
C24 C 0.8011(11) 0.5895(7) 0.1470(8) 0.092(3) Uani 1 d . .
H24A H 0.8756(11) 0.6526(7) 0.1584(8) 0.139 Uiso 1 calc R .
H24B H 0.7416(11) 0.5643(7) 0.0797(8) 0.139 Uiso 1 calc R .
H24C H 0.8291(11) 0.5406(7) 0.1631(8) 0.139 Uiso 1 calc R .
C25 C 0.6993(12) 0.6912(7) 0.1939(8) 0.110(4) Uani 1 d . .
H25A H 0.6566(12) 0.7004(7) 0.2348(8) 0.164 Uiso 1 calc R .
H25B H 0.6419(12) 0.6731(7) 0.1269(8) 0.164 Uiso 1 calc R .
H25C H 0.7776(12) 0.7534(7) 0.2101(8) 0.164 Uiso 1 calc R .
C26 C 0.5356(10) 0.2894(7) 0.3061(7) 0.088(3) Uani 1 d . .
H26A H 0.6129(10) 0.2831(7) 0.3089(7) 0.106 Uiso 1 calc R .
C27 C 0.4232(13) 0.1816(9) 0.2708(10) 0.142(6) Uani 1 d . .
H27A H 0.4059(13) 0.1490(9) 0.2055(10) 0.213 Uiso 1 calc R .
H27B H 0.3466(13) 0.1839(9) 0.2720(10) 0.213 Uiso 1 calc R .
H27C H 0.4461(13) 0.1438(9) 0.3127(10) 0.213 Uiso 1 calc R .
C28 C 0.5640(14) 0.3412(10) 0.4070(7) 0.136(5) Uani 1 d . .
H28A H 0.5747(14) 0.2990(10) 0.4475(7) 0.204 Uiso 1 calc R .
H28B H 0.4929(14) 0.3532(10) 0.4071(7) 0.204 Uiso 1 calc R .
H28C H 0.6428(14) 0.4051(10) 0.4318(7) 0.204 Uiso 1 calc R .
C29 C 0.7556(9) 0.0862(5) 0.4742(6) 0.068(2) Uani 1 d . .
C30 C 0.6633(10) 0.0117(6) 0.3839(7) 0.087(3) Uani 1 d . .
C31 C 0.5776(11) -0.0800(6) 0.3906(9) 0.108(4) Uani 1 d . .
H31A H 0.5154(11) -0.1320(6) 0.3333(9) 0.130 Uiso 1 calc R .
C32 C 0.5811(12) -0.0964(7) 0.4754(10) 0.109(4) Uani 1 d . .
H32A H 0.5217(12) -0.1586(7) 0.4761(10) 0.130 Uiso 1 calc R .
C33 C 0.6709(11) -0.0226(6) 0.5608(8) 0.095(3) Uani 1 d . .
H33A H 0.6717(11) -0.0358(6) 0.6191(8) 0.114 Uiso 1 calc R .
C34 C 0.7613(9) 0.0712(5) 0.5641(7) 0.074(2) Uani 1 d . .
C35 C 0.6676(14) 0.0285(7) 0.2894(8) 0.124(5) Uani 1 d . .
H35A H 0.7133(14) 0.1020(7) 0.3000(8) 0.148 Uiso 1 calc R .
C36 C 0.7362(23) -0.0168(19) 0.2537(15) 0.243(12) Uani 1 d . .
H36A H 0.7361(23) -0.0038(19) 0.1935(15) 0.365 Uiso 1 calc R .
H36B H 0.6931(23) -0.0889(19) 0.2432(15) 0.365 Uiso 1 calc R .
H36C H 0.8246(23) 0.0126(19) 0.3010(15) 0.365 Uiso 1 calc R .
C37 C 0.5277(18) -0.0158(11) 0.2088(10) 0.188(9) Uani 1 d . .
H37A H 0.4808(18) 0.0132(11) 0.2309(10) 0.281 Uiso 1 calc R .
H37B H 0.4827(18) -0.0884(11) 0.1949(10) 0.281 Uiso 1 calc R .
H37C H 0.5330(18) 0.0005(11) 0.1508(10) 0.281 Uiso 1 calc R .
C38 C 0.8618(10) 0.1521(6) 0.6599(6) 0.076(3) Uani 1 d . .
H38A H 0.9335(10) 0.1984(6) 0.6463(6) 0.092 Uiso 1 calc R .
C39 C 0.8057(13) 0.2145(10) 0.6958(9) 0.132(5) Uani 1 d . .
H39A H 0.7705(13) 0.2397(10) 0.6453(9) 0.199 Uiso 1 calc R .
H39B H 0.8734(13) 0.2708(10) 0.7519(9) 0.199 Uiso 1 calc R .
H39C H 0.7377(13) 0.1727(10) 0.7132(9) 0.199 Uiso 1 calc R .
C40 C 0.9196(14) 0.1091(9) 0.7343(9) 0.152(6) Uani 1 d . .
H40A H 0.9535(14) 0.0704(9) 0.7072(9) 0.229 Uiso 1 calc R .
H40B H 0.8533(14) 0.0656(9) 0.7522(9) 0.229 Uiso 1 calc R .
H40C H 0.9890(14) 0.1637(9) 0.7910(9) 0.229 Uiso 1 calc R .
C51 C 1.2125(71) -0.0268(62) 0.9938(65) 0.219(37) Uiso 0.25 d PDU -1
H51A H 1.2759(71) 0.0253(62) 0.9798(65) 0.328 Uiso 0.25 calc PR -1
H51B H 1.2110(71) -0.0904(62) 0.9726(65) 0.328 Uiso 0.25 calc PR -1
H51C H 1.2354(71) -0.0089(62) 1.0626(65) 0.328 Uiso 0.25 calc PR -1
C52 C 1.0847(85) -0.0365(69) 0.9428(61) 0.271(39) Uiso 0.25 d PDU -1
H52A H 1.0579(85) -0.0554(69) 0.8728(61) 0.325 Uiso 0.25 calc PR -1
H52B H 1.0815(85) 0.0257(69) 0.9644(61) 0.325 Uiso 0.25 calc PR -1
C53 C 1.0068(64) -0.1181(38) 0.9724(68) 0.236(32) Uiso 0.25 d PDU -1
H53A H 1.0596(64) -0.1414(38) 1.0148(68) 0.283 Uiso 0.25 calc PR -1
H53B H 0.9365(64) -0.1753(38) 0.9167(68) 0.283 Uiso 0.25 calc PR -1
C54 C 0.9575(81) -0.0665(51) 1.0242(58) 0.220(30) Uiso 0.25 d PDU -1
H54A H 0.8699(81) -0.1123(51) 1.0162(58) 0.264 Uiso 0.25 calc PR -1
H54B H 1.0143(81) -0.0359(51) 1.0931(58) 0.264 Uiso 0.25 calc PR -1
C55 C 0.9588(77) 0.0099(42) 0.9757(45) 0.184(26) Uiso 0.25 d PDU -1
H55A H 0.9318(77) -0.0168(42) 0.9063(45) 0.221 Uiso 0.25 calc PR -1
H55B H 1.0443(77) 0.0696(42) 1.0032(45) 0.221 Uiso 0.25 calc PR -1
C56 C 0.8635(47) 0.0321(50) 0.9966(52) 0.215(31) Uiso 0.25 d PDU -1
H56A H 0.8103(47) 0.0438(50) 0.9417(52) 0.258 Uiso 0.25 calc PR -1
H56B H 0.8073(47) -0.0221(50) 1.0146(52) 0.258 Uiso 0.25 calc PR -1
C57 C 0.9482(67) 0.1243(46) 1.0780(44) 0.161(23) Uiso 0.25 d PDU -1
H57A H 0.8962(67) 0.1478(46) 1.0994(44) 0.241 Uiso 0.25 calc PR -1
H57B H 1.0039(67) 0.1757(46) 1.0583(44) 0.241 Uiso 0.25 calc PR -1
H57C H 1.0007(67) 0.1104(46) 1.1305(44) 0.241 Uiso 0.25 calc PR -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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
N1 Mo1 N2 105.8(3) . . ?
N1 Mo1 O3 97.1(2) . . ?
N2 Mo1 O3 98.4(2) . . ?
N1 Mo1 O1 96.4(2) . . ?
N2 Mo1 O1 97.7(2) . . ?
O3 Mo1 O1 155.3(2) . . ?
N1 Mo1 O2 96.9(2) . . ?
N2 Mo1 O2 156.1(2) . . ?
O3 Mo1 O2 85.8(2) . . ?
O1 Mo1 O2 72.11(15) . . ?
N1 Mo1 O2 160.9(2) . 2_766 ?
N2 Mo1 O2 92.2(2) . 2_766 ?
O3 Mo1 O2 73.81(15) . 2_766 ?
O1 Mo1 O2 87.0(2) . 2_766 ?
O2 Mo1 O2 66.2(2) . 2_766 ?
N3 Mo2 O4 105.1(3) . . ?
N3 Mo2 O3 102.3(2) . 2_766 ?
O4 Mo2 O3 113.3(3) . 2_766 ?
N3 Mo2 O1 101.7(2) . . ?
O4 Mo2 O1 122.2(3) . . ?
O3 Mo2 O1 109.4(2) 2_766 . ?
N3 Mo2 O2 173.8(3) . . ?
O4 Mo2 O2 81.0(2) . . ?
O3 Mo2 O2 75.8(2) 2_766 . ?
O1 Mo2 O2 73.7(2) . . ?
Mo2 O1 Mo1 121.0(2) . . ?
Mo1 O2 Mo1 113.8(2) . 2_766 ?
Mo1 O2 Mo2 93.02(13) . . ?
Mo1 O2 Mo2 90.68(12) 2_766 . ?
Mo2 O3 Mo1 119.7(2) 2_766 . ?
C1 O4 Mo2 148.2(6) . . ?
C5 N1 Mo1 171.3(6) . . ?
C17 N2 Mo1 163.5(5) . . ?
C29 N3 Mo2 176.7(6) . . ?
O4 C1 C4 108.3(9) . . ?
O4 C1 C2 109.8(9) . . ?
C4 C1 C2 111.2(9) . . ?
O4 C1 C3 106.4(8) . . ?
C4 C1 C3 110.1(11) . . ?
C2 C1 C3 110.9(10) . . ?
N1 C5 C6 119.3(7) . . ?
N1 C5 C10 119.4(9) . . ?
C6 C5 C10 121.3(8) . . ?
C7 C6 C5 115.8(9) . . ?
C7 C6 C11 123.9(11) . . ?
C5 C6 C11 120.3(8) . . ?
C8 C7 C6 123.8(13) . . ?
C7 C8 C9 120.1(11) . . ?
C10 C9 C8 121.5(11) . . ?
C9 C10 C5 117.5(11) . . ?
C9 C10 C14 122.1(9) . . ?
C5 C10 C14 120.4(8) . . ?
C12 C11 C13 111.3(10) . . ?
C12 C11 C6 110.3(8) . . ?
C13 C11 C6 111.3(9) . . ?
C16 C14 C10 113.2(9) . . ?
C16 C14 C15 110.0(9) . . ?
C10 C14 C15 113.8(9) . . ?
N2 C17 C22 118.9(6) . . ?
N2 C17 C18 118.7(7) . . ?
C22 C17 C18 122.4(8) . . ?
C19 C18 C17 116.1(8) . . ?
C19 C18 C23 122.8(7) . . ?
C17 C18 C23 121.0(7) . . ?
C20 C19 C18 121.9(9) . . ?
C19 C20 C21 119.8(9) . . ?
C22 C21 C20 122.8(10) . . ?
C21 C22 C17 116.7(8) . . ?
C21 C22 C26 123.8(9) . . ?
C17 C22 C26 119.5(8) . . ?
C24 C23 C18 111.2(7) . . ?
C24 C23 C25 111.5(8) . . ?
C18 C23 C25 111.8(8) . . ?
C28 C26 C22 112.1(9) . . ?
C28 C26 C27 110.4(10) . . ?
C22 C26 C27 114.2(9) . . ?
C34 C29 C30 123.3(7) . . ?
C34 C29 N3 118.7(7) . . ?
C30 C29 N3 117.9(7) . . ?
C31 C30 C29 114.9(9) . . ?
C31 C30 C35 123.6(9) . . ?
C29 C30 C35 121.2(8) . . ?
C32 C31 C30 123.0(10) . . ?
C31 C32 C33 120.4(9) . . ?
C32 C33 C34 122.2(10) . . ?
C33 C34 C29 116.2(8) . . ?
C33 C34 C38 121.5(8) . . ?
C29 C34 C38 122.3(7) . . ?
C36 C35 C30 113.0(12) . . ?
C36 C35 C37 108.2(13) . . ?
C30 C35 C37 111.0(13) . . ?
C40 C38 C39 113.5(10) . . ?
C40 C38 C34 112.6(7) . . ?
C39 C38 C34 110.2(9) . . ?
C51 C52 C53 100.0(22) . . ?
C52 C53 C54 100.5(21) . . ?
C55 C54 C53 100.8(20) . . ?
C54 C55 C56 100.6(22) . . ?
C57 C56 C55 100.8(22) . . ?
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 N1 1.722(6) . ?
Mo1 N2 1.740(6) . ?
Mo1 O3 2.020(4) . ?
Mo1 O1 2.042(4) . ?
Mo1 O2 2.270(4) . ?
Mo1 O2 2.282(3) 2_766 ?
Mo2 N3 1.716(5) . ?
Mo2 O4 1.772(6) . ?
Mo2 O3 1.798(4) 2_766 ?
Mo2 O1 1.818(4) . ?
Mo2 O2 2.361(3) . ?
O2 Mo1 2.282(3) 2_766 ?
O3 Mo2 1.798(4) 2_766 ?
O4 C1 1.478(11) . ?
N1 C5 1.409(9) . ?
N2 C17 1.400(9) . ?
N3 C29 1.419(9) . ?
C1 C4 1.484(15) . ?
C1 C2 1.510(13) . ?
C1 C3 1.53(2) . ?
C5 C6 1.416(13) . ?
C5 C10 1.436(11) . ?
C6 C7 1.382(12) . ?
C6 C11 1.524(12) . ?
C7 C8 1.34(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.362(14) . ?
C10 C14 1.510(14) . ?
C11 C12 1.511(13) . ?
C11 C13 1.521(14) . ?
C14 C16 1.494(14) . ?
C14 C15 1.524(12) . ?
C17 C22 1.410(11) . ?
C17 C18 1.416(10) . ?
C18 C19 1.398(12) . ?
C18 C23 1.518(12) . ?
C19 C20 1.362(14) . ?
C20 C21 1.371(14) . ?
C21 C22 1.364(13) . ?
C22 C26 1.507(11) . ?
C23 C24 1.501(13) . ?
C23 C25 1.521(11) . ?
C26 C28 1.483(14) . ?
C26 C27 1.521(13) . ?
C29 C34 1.398(11) . ?
C29 C30 1.412(11) . ?
C30 C31 1.398(12) . ?
C30 C35 1.504(15) . ?
C31 C32 1.34(2) . ?
C32 C33 1.359(15) . ?
C33 C34 1.382(11) . ?
C34 C38 1.514(12) . ?
C35 C36 1.46(2) . ?
C35 C37 1.55(2) . ?
C38 C40 1.506(13) . ?
C38 C39 1.510(15) . ?
C51 C52 1.449(10) . ?
C52 C53 1.449(10) . ?
C53 C54 1.451(10) . ?
C54 C55 1.445(10) . ?
C55 C56 1.451(10) . ?
C56 C57 1.447(11) . ?
