#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:09:42 +0100 (jue 24 de mar de 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000125.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_7000125
loop_
_publ_author_name
'Thapper, Anders'
'Behrens, Axel'
'Fryxelius, Jacob'
'Johansson, Maria H.'
'Prestopino, Fabio'
'Czaun, Miklós'
'Rehder, Dieter'
'Nordlander, Ebbe'
_publ_section_title
;
 Synthesis and characterization of molybdenum oxo complexes of two
 tripodal ligands: reactivity studies of a functional model for
 molybdenum oxotransferases.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3566
_journal_page_last               3571
_journal_paper_doi               10.1039/b505180k
_journal_year                    2005
_chemical_formula_sum            'C86 H76 B2 Mo2 N6 O5'
_chemical_formula_weight         1487.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.499(3)
_cell_length_b                   21.562(4)
_cell_length_c                   20.882(4)
_cell_measurement_reflns_used    7342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.0
_cell_measurement_theta_min      3.0
_cell_volume                     7427(2)
_computing_cell_refinement       'SAINT Siemens Bruker 1995'
_computing_data_collection       'SAINT Siemens Bruker 1995'
_computing_data_reduction        'SAINT Siemens Bruker 1995'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_wavelength     1.51600
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26955
_diffrn_reflns_theta_full        52.98
_diffrn_reflns_theta_max         52.98
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                7342
_reflns_number_total             8372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505180k.txt
_cod_data_source_block           sad
_cod_original_cell_volume        7427(3)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7000125
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_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 0.59744(2) 0.170954(18) 0.80689(2) 0.0551(2) Uani 1 1 d . . .
Mo2 Mo 0.37755(2) 0.154055(18) 0.76821(2) 0.0548(2) Uani 1 1 d . . .
O1 O 0.6140(3) 0.24642(17) 0.7935(2) 0.0822(11) Uani 1 1 d . . .
O2 O 0.3530(2) 0.07937(16) 0.7802(2) 0.0761(11) Uani 1 1 d . . .
O3 O 0.48600(19) 0.16004(16) 0.79509(19) 0.0683(11) Uani 1 1 d . . .
O4 O 0.5881(2) 0.15341(19) 0.8980(2) 0.0763(11) Uani 1 1 d . . .
O5 O 0.4131(2) 0.16581(16) 0.68032(19) 0.0651(10) Uani 1 1 d . . .
N1 N 0.6081(2) 0.1506(2) 0.7046(2) 0.0586(11) Uani 1 1 d . . .
N2 N 0.7280(3) 0.1575(2) 0.8242(2) 0.0604(11) Uani 1 1 d . . .
N3 N 0.6191(3) 0.06619(19) 0.7955(2) 0.0605(11) Uani 1 1 d . . .
N4 N 0.3427(3) 0.1811(2) 0.8651(2) 0.0647(12) Uani 1 1 d . . .
N5 N 0.2563(2) 0.17401(19) 0.7260(2) 0.0568(11) Uani 1 1 d . . .
N6 N 0.3639(2) 0.26143(18) 0.7701(2) 0.0550(10) Uani 1 1 d . . .
C10 C 0.5742(4) 0.0472(3) 0.7358(3) 0.0761(17) Uani 1 1 d . . .
H10A H 0.5908 0.0059 0.7230 0.091 Uiso 1 1 calc R . .
H10B H 0.5163 0.0466 0.7431 0.091 Uiso 1 1 calc R . .
C11 C 0.5930(3) 0.0928(2) 0.6845(3) 0.0604(13) Uani 1 1 d . . .
C12 C 0.5915(4) 0.0786(4) 0.6211(4) 0.090(2) Uani 1 1 d . . .
H12A H 0.5808 0.0381 0.6079 0.109 Uiso 1 1 calc R . .
C13 C 0.6059(4) 0.1241(5) 0.5761(4) 0.106(2) Uani 1 1 d . . .
H13A H 0.6050 0.1152 0.5326 0.127 Uiso 1 1 calc R . .
C14 C 0.6214(4) 0.1821(4) 0.5979(4) 0.098(2) Uani 1 1 d . . .
H14A H 0.6315 0.2137 0.5688 0.118 Uiso 1 1 calc R . .
C15 C 0.6224(4) 0.1947(3) 0.6616(3) 0.0745(16) Uani 1 1 d . . .
H15A H 0.6332 0.2349 0.6755 0.089 Uiso 1 1 calc R . .
C20 C 0.7075(3) 0.0527(3) 0.7889(3) 0.0740(16) Uani 1 1 d . . .
H20A H 0.7196 0.0125 0.8076 0.089 Uiso 1 1 calc R . .
H20B H 0.7200 0.0507 0.7438 0.089 Uiso 1 1 calc R . .
C21 C 0.7594(3) 0.1007(3) 0.8206(3) 0.0652(14) Uani 1 1 d . . .
C22 C 0.8370(4) 0.0875(4) 0.8418(4) 0.102(2) Uani 1 1 d . . .
H22A H 0.8577 0.0474 0.8409 0.123 Uiso 1 1 calc R . .
C23 C 0.8825(5) 0.1364(6) 0.8643(4) 0.131(3) Uani 1 1 d . . .
H23A H 0.9355 0.1294 0.8785 0.157 Uiso 1 1 calc R . .
C24 C 0.8527(4) 0.1935(4) 0.8663(4) 0.100(2) Uani 1 1 d . . .
H24A H 0.8851 0.2262 0.8806 0.120 Uiso 1 1 calc R . .
C25 C 0.7764(4) 0.2037(3) 0.8477(3) 0.0799(18) Uani 1 1 d . . .
H25A H 0.7554 0.2436 0.8508 0.096 Uiso 1 1 calc R . .
C30 C 0.5852(4) 0.0321(3) 0.8518(3) 0.0825(18) Uani 1 1 d . . .
H30A H 0.5279 0.0415 0.8549 0.099 Uiso 1 1 calc R . .
H30B H 0.5907 -0.0122 0.8451 0.099 Uiso 1 1 calc R . .
C31 C 0.6278(4) 0.0497(3) 0.9129(3) 0.0767(16) Uani 1 1 d . . .
C32 C 0.6667(6) 0.0059(4) 0.9506(4) 0.123(3) Uani 1 1 d . . .
H32A H 0.6668 -0.0353 0.9374 0.147 Uiso 1 1 calc R . .
C33 C 0.7061(6) 0.0222(6) 1.0087(5) 0.142(4) Uani 1 1 d . . .
H33A H 0.7340 -0.0075 1.0329 0.171 Uiso 1 1 calc R . .
C34 C 0.7027(6) 0.0829(5) 1.0292(4) 0.123(3) Uani 1 1 d . . .
H34A H 0.7273 0.0940 1.0681 0.147 Uiso 1 1 calc R . .
C35 C 0.6631(4) 0.1272(4) 0.9926(3) 0.094(2) Uani 1 1 d . . .
H35A H 0.6606 0.1681 1.0065 0.113 Uiso 1 1 calc R . .
C36 C 0.6267(3) 0.1096(3) 0.9340(3) 0.0762(16) Uani 1 1 d . . .
C40 C 0.3925(3) 0.2817(2) 0.8346(3) 0.0664(14) Uani 1 1 d . . .
H40A H 0.3755 0.3240 0.8422 0.080 Uiso 1 1 calc R . .
H40B H 0.4513 0.2803 0.8371 0.080 Uiso 1 1 calc R . .
C41 C 0.3581(3) 0.2397(2) 0.8849(3) 0.0655(14) Uani 1 1 d . . .
C42 C 0.3465(4) 0.2582(3) 0.9471(3) 0.0886(19) Uani 1 1 d . . .
H42A H 0.3594 0.2984 0.9599 0.106 Uiso 1 1 calc R . .
C43 C 0.3150(6) 0.2158(4) 0.9908(4) 0.113(3) Uani 1 1 d . . .
H43A H 0.3060 0.2275 1.0329 0.136 Uiso 1 1 calc R . .
C44 C 0.2978(6) 0.1571(4) 0.9705(4) 0.106(2) Uani 1 1 d . . .
H44A H 0.2760 0.1282 0.9983 0.127 Uiso 1 1 calc R . .
C45 C 0.3131(4) 0.1418(3) 0.9092(3) 0.0836(18) Uani 1 1 d . . .
H45A H 0.3025 0.1012 0.8965 0.100 Uiso 1 1 calc R . .
C50 C 0.2782(3) 0.2800(2) 0.7581(3) 0.0599(13) Uani 1 1 d . . .
H50A H 0.2768 0.3200 0.7367 0.072 Uiso 1 1 calc R . .
H50B H 0.2513 0.2843 0.7986 0.072 Uiso 1 1 calc R . .
C51 C 0.2338(3) 0.2334(2) 0.7175(2) 0.0537(12) Uani 1 1 d . . .
C52 C 0.1694(4) 0.2495(3) 0.6774(3) 0.0786(17) Uani 1 1 d . . .
H52A H 0.1558 0.2908 0.6702 0.094 Uiso 1 1 calc R . .
C53 C 0.1254(4) 0.2016(4) 0.6481(4) 0.101(2) Uani 1 1 d . . .
H53A H 0.0815 0.2109 0.6211 0.121 Uiso 1 1 calc R . .
C54 C 0.1460(4) 0.1421(4) 0.6585(4) 0.093(2) Uani 1 1 d . . .
H54A H 0.1157 0.1102 0.6398 0.112 Uiso 1 1 calc R . .
C55 C 0.2123(3) 0.1289(3) 0.6970(3) 0.0724(15) Uani 1 1 d . . .
H55A H 0.2274 0.0878 0.7033 0.087 Uiso 1 1 calc R . .
C60 C 0.4177(3) 0.2896(2) 0.7206(3) 0.0631(14) Uani 1 1 d . . .
H60A H 0.4159 0.3344 0.7243 0.076 Uiso 1 1 calc R . .
H60B H 0.4732 0.2765 0.7289 0.076 Uiso 1 1 calc R . .
C61 C 0.3929(3) 0.2716(2) 0.6546(3) 0.0608(13) Uani 1 1 d . . .
C62 C 0.3730(4) 0.3153(3) 0.6082(3) 0.0783(17) Uani 1 1 d . . .
H62A H 0.3740 0.3572 0.6187 0.094 Uiso 1 1 calc R . .
C63 C 0.3519(5) 0.2977(3) 0.5474(3) 0.093(2) Uani 1 1 d . . .
H63A H 0.3385 0.3276 0.5168 0.112 Uiso 1 1 calc R . .
C64 C 0.3502(5) 0.2356(3) 0.5311(3) 0.095(2) Uani 1 1 d . . .
H64A H 0.3356 0.2238 0.4896 0.114 Uiso 1 1 calc R . .
C65 C 0.3700(4) 0.1913(3) 0.5760(3) 0.0788(17) Uani 1 1 d . . .
H65A H 0.3686 0.1495 0.5650 0.095 Uiso 1 1 calc R . .
C66 C 0.3917(3) 0.2089(2) 0.6371(3) 0.0619(14) Uani 1 1 d . . .
B1 B 0.5381(3) 0.1385(3) 0.3464(3) 0.0552(14) Uani 1 1 d . . .
C111 C 0.4548(3) 0.1117(2) 0.3807(3) 0.0598(13) Uani 1 1 d . . .
C112 C 0.4585(3) 0.0772(2) 0.4377(3) 0.0640(14) Uani 1 1 d . . .
H11A H 0.5092 0.0668 0.4547 0.077 Uiso 1 1 calc R . .
C113 C 0.3910(4) 0.0581(3) 0.4698(3) 0.0785(17) Uani 1 1 d . . .
H11B H 0.3966 0.0341 0.5067 0.094 Uiso 1 1 calc R . .
C114 C 0.3159(4) 0.0744(3) 0.4473(4) 0.091(2) Uani 1 1 d . . .
H11C H 0.2700 0.0621 0.4691 0.109 Uiso 1 1 calc R . .
C115 C 0.3082(4) 0.1081(4) 0.3936(4) 0.099(2) Uani 1 1 d . . .
H11D H 0.2569 0.1191 0.3781 0.119 Uiso 1 1 calc R . .
C116 C 0.3774(3) 0.1270(3) 0.3607(3) 0.0860(18) Uani 1 1 d . . .
H11E H 0.3706 0.1509 0.3239 0.103 Uiso 1 1 calc R . .
C121 C 0.5270(3) 0.1364(2) 0.2675(3) 0.0579(13) Uani 1 1 d . . .
C122 C 0.4750(3) 0.1777(3) 0.2344(3) 0.0713(15) Uani 1 1 d . . .
H12B H 0.4474 0.2073 0.2580 0.086 Uiso 1 1 calc R . .
C123 C 0.4629(4) 0.1766(3) 0.1698(3) 0.0819(18) Uani 1 1 d . . .
H12C H 0.4269 0.2046 0.1506 0.098 Uiso 1 1 calc R . .
C124 C 0.5031(5) 0.1349(4) 0.1327(3) 0.094(2) Uani 1 1 d . . .
H12D H 0.4951 0.1342 0.0885 0.113 Uiso 1 1 calc R . .
C125 C 0.5562(4) 0.0935(3) 0.1628(3) 0.0801(17) Uani 1 1 d . . .
H12E H 0.5842 0.0646 0.1387 0.096 Uiso 1 1 calc R . .
C126 C 0.5673(3) 0.0954(3) 0.2281(3) 0.0644(14) Uani 1 1 d . . .
H12F H 0.6038 0.0677 0.2469 0.077 Uiso 1 1 calc R . .
C131 C 0.6156(3) 0.0964(2) 0.3703(2) 0.0536(12) Uani 1 1 d . . .
C132 C 0.6147(3) 0.0321(2) 0.3625(3) 0.0652(14) Uani 1 1 d . . .
H13B H 0.5697 0.0140 0.3425 0.078 Uiso 1 1 calc R . .
C133 C 0.6780(4) -0.0064(3) 0.3832(3) 0.0779(17) Uani 1 1 d . . .
H13C H 0.6747 -0.0490 0.3767 0.094 Uiso 1 1 calc R . .
C134 C 0.7450(4) 0.0188(3) 0.4130(3) 0.0810(18) Uani 1 1 d . . .
H13D H 0.7872 -0.0065 0.4274 0.097 Uiso 1 1 calc R . .
C135 C 0.7492(3) 0.0819(3) 0.4214(3) 0.0727(15) Uani 1 1 d . . .
H13E H 0.7948 0.0995 0.4412 0.087 Uiso 1 1 calc R . .
C136 C 0.6847(3) 0.1201(2) 0.4001(3) 0.0627(13) Uani 1 1 d . . .
H13F H 0.6888 0.1627 0.4062 0.075 Uiso 1 1 calc R . .
C141 C 0.5509(3) 0.2101(2) 0.3723(2) 0.0537(12) Uani 1 1 d . . .
C142 C 0.5351(3) 0.2275(2) 0.4350(3) 0.0662(14) Uani 1 1 d . . .
H14B H 0.5109 0.1988 0.4618 0.079 Uiso 1 1 calc R . .
C143 C 0.5537(4) 0.2859(3) 0.4594(3) 0.0785(17) Uani 1 1 d . . .
H14C H 0.5423 0.2956 0.5016 0.094 Uiso 1 1 calc R . .
C144 C 0.5895(4) 0.3292(3) 0.4202(4) 0.083(2) Uani 1 1 d . . .
H14D H 0.6028 0.3683 0.4362 0.100 Uiso 1 1 calc R . .
C145 C 0.6048(4) 0.3150(3) 0.3592(4) 0.0793(17) Uani 1 1 d . . .
H14E H 0.6282 0.3444 0.3327 0.095 Uiso 1 1 calc R . .
C146 C 0.5862(3) 0.2571(3) 0.3355(3) 0.0692(14) Uani 1 1 d . . .
H14F H 0.5977 0.2485 0.2930 0.083 Uiso 1 1 calc R . .
B2 B 0.9609(4) -0.0333(3) 0.7082(3) 0.0573(14) Uani 1 1 d . . .
C151 C 0.8992(3) -0.0697(2) 0.7575(3) 0.0619(13) Uani 1 1 d . . .
C152 C 0.8157(4) -0.0757(3) 0.7456(3) 0.0750(16) Uani 1 1 d . . .
H15B H 0.7940 -0.0563 0.7093 0.090 Uiso 1 1 calc R . .
C153 C 0.7634(4) -0.1080(3) 0.7832(4) 0.0872(19) Uani 1 1 d . . .
H15C H 0.7087 -0.1106 0.7715 0.105 Uiso 1 1 calc R . .
C154 C 0.7910(5) -0.1363(3) 0.8375(4) 0.097(2) Uani 1 1 d . . .
H15D H 0.7557 -0.1578 0.8635 0.116 Uiso 1 1 calc R . .
C155 C 0.8711(5) -0.1327(3) 0.8531(4) 0.101(2) Uani 1 1 d . . .
H15E H 0.8907 -0.1517 0.8904 0.121 Uiso 1 1 calc R . .
C156 C 0.9247(4) -0.1007(3) 0.8138(3) 0.0769(16) Uani 1 1 d . . .
H15F H 0.9794 -0.1000 0.8253 0.092 Uiso 1 1 calc R . .
C161 C 0.9223(3) 0.0339(3) 0.6872(3) 0.0633(14) Uani 1 1 d . . .
C162 C 0.8593(3) 0.0385(3) 0.6416(3) 0.0781(17) Uani 1 1 d . . .
H16A H 0.8401 0.0021 0.6227 0.094 Uiso 1 1 calc R . .
C163 C 0.8240(4) 0.0939(4) 0.6228(4) 0.095(2) Uani 1 1 d . . .
H16B H 0.7819 0.0943 0.5924 0.114 Uiso 1 1 calc R . .
C164 C 0.8516(5) 0.1482(4) 0.6495(5) 0.111(3) Uani 1 1 d . . .
H16C H 0.8279 0.1857 0.6376 0.134 Uiso 1 1 calc R . .
C165 C 0.9134(5) 0.1471(3) 0.6933(4) 0.105(2) Uani 1 1 d . . .
H16D H 0.9323 0.1840 0.7112 0.126 Uiso 1 1 calc R . .
C166 C 0.9487(4) 0.0912(3) 0.7114(3) 0.0795(17) Uani 1 1 d . . .
H16E H 0.9917 0.0918 0.7410 0.095 Uiso 1 1 calc R . .
C171 C 0.9675(3) -0.0741(2) 0.6415(3) 0.0588(13) Uani 1 1 d . . .
C172 C 0.9318(3) -0.1312(2) 0.6304(3) 0.0656(14) Uani 1 1 d . . .
H17A H 0.9032 -0.1496 0.6632 0.079 Uiso 1 1 calc R . .
C173 C 0.9368(4) -0.1623(3) 0.5721(4) 0.0867(19) Uani 1 1 d . . .
H17B H 0.9106 -0.2002 0.5667 0.104 Uiso 1 1 calc R . .
C174 C 0.9795(5) -0.1379(4) 0.5228(4) 0.096(2) Uani 1 1 d . . .
H17C H 0.9832 -0.1590 0.4842 0.115 Uiso 1 1 calc R . .
C175 C 1.0170(4) -0.0812(4) 0.5314(3) 0.093(2) Uani 1 1 d . . .
H17D H 1.0467 -0.0640 0.4986 0.111 Uiso 1 1 calc R . .
C176 C 1.0104(4) -0.0498(3) 0.5893(3) 0.0765(16) Uani 1 1 d . . .
H17E H 1.0352 -0.0113 0.5938 0.092 Uiso 1 1 calc R . .
C181 C 1.0504(3) -0.0262(2) 0.7439(3) 0.0571(13) Uani 1 1 d . . .
C182 C 1.1226(3) -0.0465(2) 0.7182(3) 0.0594(13) Uani 1 1 d . . .
H18A H 1.1208 -0.0638 0.6774 0.071 Uiso 1 1 calc R . .
C183 C 1.1973(3) -0.0425(3) 0.7499(3) 0.0690(15) Uani 1 1 d . . .
H18B H 1.2433 -0.0575 0.7302 0.083 Uiso 1 1 calc R . .
C184 C 1.2039(4) -0.0172(3) 0.8091(3) 0.0753(16) Uani 1 1 d . . .
H18C H 1.2537 -0.0148 0.8306 0.090 Uiso 1 1 calc R . .
C185 C 1.1334(4) 0.0053(3) 0.8371(3) 0.0843(18) Uani 1 1 d . . .
H18D H 1.1360 0.0233 0.8775 0.101 Uiso 1 1 calc R . .
C186 C 1.0591(4) 0.0006(3) 0.8041(3) 0.0768(16) Uani 1 1 d . . .
H18E H 1.0132 0.0162 0.8234 0.092 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 0.0181 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'
B B 0.0090 0.0039 '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
O1 Mo1 O3 105.36(18) . . ?
O1 Mo1 O4 111.63(19) . . ?
O3 Mo1 O4 90.28(18) . . ?
O1 Mo1 N1 90.85(19) . . ?
O3 Mo1 N1 86.94(16) . . ?
O4 Mo1 N1 157.24(17) . . ?
O1 Mo1 N2 89.56(19) . . ?
O3 Mo1 N2 165.05(16) . . ?
O4 Mo1 N2 85.01(17) . . ?
N1 Mo1 N2 91.92(16) . . ?
O1 Mo1 N3 155.6(2) . . ?
O3 Mo1 N3 90.98(15) . . ?
O4 Mo1 N3 85.76(16) . . ?
N1 Mo1 N3 71.72(16) . . ?
N2 Mo1 N3 74.54(15) . . ?
O2 Mo2 O3 104.74(17) . . ?
O2 Mo2 O5 109.99(18) . . ?
O3 Mo2 O5 88.16(17) . . ?
O2 Mo2 N4 92.80(19) . . ?
O3 Mo2 N4 88.47(16) . . ?
O5 Mo2 N4 157.06(16) . . ?
O2 Mo2 N5 91.51(17) . . ?
O3 Mo2 N5 163.51(16) . . ?
O5 Mo2 N5 83.58(16) . . ?
N4 Mo2 N5 93.59(16) . . ?
O2 Mo2 N6 158.02(18) . . ?
O3 Mo2 N6 91.04(14) . . ?
O5 Mo2 N6 85.31(14) . . ?
N4 Mo2 N6 72.08(15) . . ?
N5 Mo2 N6 74.12(14) . . ?
Mo1 O3 Mo2 169.6(2) . . ?
C36 O4 Mo1 129.0(4) . . ?
C66 O5 Mo2 130.1(3) . . ?
C15 N1 C11 119.2(5) . . ?
C15 N1 Mo1 122.2(4) . . ?
C11 N1 Mo1 118.3(4) . . ?
C21 N2 C25 117.8(5) . . ?
C21 N2 Mo1 119.6(3) . . ?
C25 N2 Mo1 121.9(4) . . ?
C10 N3 C20 109.6(4) . . ?
C10 N3 C30 109.5(4) . . ?
C20 N3 C30 110.9(4) . . ?
C10 N3 Mo1 106.3(3) . . ?
C20 N3 Mo1 110.8(3) . . ?
C30 N3 Mo1 109.8(3) . . ?
C41 N4 C45 116.5(6) . . ?
C41 N4 Mo2 118.6(4) . . ?
C45 N4 Mo2 124.6(4) . . ?
C51 N5 C55 119.0(4) . . ?
C51 N5 Mo2 118.8(3) . . ?
C55 N5 Mo2 120.8(3) . . ?
C40 N6 C50 110.9(4) . . ?
C40 N6 C60 109.0(4) . . ?
C50 N6 C60 110.3(4) . . ?
C40 N6 Mo2 106.2(3) . . ?
C50 N6 Mo2 110.9(3) . . ?
C60 N6 Mo2 109.4(3) . . ?
C11 C10 N3 108.2(4) . . ?
N1 C11 C12 121.0(6) . . ?
N1 C11 C10 115.4(5) . . ?
C12 C11 C10 123.5(6) . . ?
C11 C12 C13 120.1(7) . . ?
C14 C13 C12 117.6(7) . . ?
C13 C14 C15 120.8(7) . . ?
N1 C15 C14 121.3(7) . . ?
C21 C20 N3 112.0(4) . . ?
N2 C21 C22 122.2(6) . . ?
N2 C21 C20 116.3(4) . . ?
C22 C21 C20 121.5(6) . . ?
C23 C22 C21 116.7(8) . . ?
C24 C23 C22 121.6(7) . . ?
C23 C24 C25 119.6(7) . . ?
C24 C25 N2 122.0(7) . . ?
C31 C30 N3 111.6(5) . . ?
C36 C31 C32 118.2(7) . . ?
C36 C31 C30 120.5(5) . . ?
C32 C31 C30 121.2(7) . . ?
C31 C32 C33 121.4(9) . . ?
C34 C33 C32 118.9(9) . . ?
C33 C34 C35 120.4(8) . . ?
C34 C35 C36 119.0(8) . . ?
O4 C36 C31 119.3(6) . . ?
O4 C36 C35 118.8(6) . . ?
C31 C36 C35 121.9(6) . . ?
N6 C40 C41 109.8(4) . . ?
N4 C41 C42 122.1(6) . . ?
N4 C41 C40 114.8(5) . . ?
C42 C41 C40 123.0(5) . . ?
C41 C42 C43 119.1(7) . . ?
C44 C43 C42 118.9(7) . . ?
C45 C44 C43 118.6(7) . . ?
N4 C45 C44 124.8(7) . . ?
N6 C50 C51 111.6(4) . . ?
N5 C51 C52 121.7(5) . . ?
N5 C51 C50 115.8(4) . . ?
C52 C51 C50 122.3(5) . . ?
C51 C52 C53 117.7(6) . . ?
C54 C53 C52 120.6(6) . . ?
C53 C54 C55 119.2(6) . . ?
N5 C55 C54 121.8(6) . . ?
C61 C60 N6 112.3(4) . . ?
C62 C61 C66 118.1(6) . . ?
C62 C61 C60 121.9(5) . . ?
C66 C61 C60 120.0(5) . . ?
C63 C62 C61 121.0(6) . . ?
C62 C63 C64 120.1(6) . . ?
C65 C64 C63 120.3(7) . . ?
C66 C65 C64 119.8(6) . . ?
O5 C66 C65 119.7(5) . . ?
O5 C66 C61 119.4(5) . . ?
C65 C66 C61 120.8(5) . . ?
C131 B1 C141 109.1(4) . . ?
C131 B1 C121 110.9(4) . . ?
C141 B1 C121 111.3(4) . . ?
C131 B1 C111 108.8(4) . . ?
C141 B1 C111 106.5(4) . . ?
C121 B1 C111 110.1(4) . . ?
C116 C111 C112 114.0(5) . . ?
C116 C111 B1 123.7(5) . . ?
C112 C111 B1 121.9(5) . . ?
C113 C112 C111 123.5(5) . . ?
C114 C113 C112 119.6(6) . . ?
C115 C114 C113 119.8(6) . . ?
C114 C115 C116 120.3(7) . . ?
C111 C116 C115 122.7(7) . . ?
C126 C121 C122 114.0(5) . . ?
C126 C121 B1 124.4(5) . . ?
C122 C121 B1 121.6(5) . . ?
C123 C122 C121 123.4(6) . . ?
C122 C123 C124 120.7(7) . . ?
C123 C124 C125 118.3(6) . . ?
C126 C125 C124 119.9(6) . . ?
C125 C126 C121 123.6(6) . . ?
C136 C131 C132 115.1(5) . . ?
C136 C131 B1 124.3(5) . . ?
C132 C131 B1 120.6(4) . . ?
C133 C132 C131 123.3(5) . . ?
C134 C133 C132 119.8(6) . . ?
C133 C134 C135 119.3(6) . . ?
C134 C135 C136 120.2(6) . . ?
C131 C136 C135 122.4(5) . . ?
C142 C141 C146 114.1(5) . . ?
C142 C141 B1 122.4(4) . . ?
C146 C141 B1 123.2(5) . . ?
C143 C142 C141 123.0(5) . . ?
C144 C143 C142 119.3(6) . . ?
C145 C144 C143 120.0(6) . . ?
C144 C145 C146 120.2(6) . . ?
C145 C146 C141 123.4(6) . . ?
C161 B2 C181 112.2(4) . . ?
C161 B2 C171 106.2(4) . . ?
C181 B2 C171 110.9(4) . . ?
C161 B2 C151 110.0(4) . . ?
C181 B2 C151 108.6(4) . . ?
C171 B2 C151 108.9(4) . . ?
C152 C151 C156 112.2(5) . . ?
C152 C151 B2 123.3(5) . . ?
C156 C151 B2 124.4(5) . . ?
C153 C152 C151 125.1(6) . . ?
C154 C153 C152 120.2(7) . . ?
C155 C154 C153 118.9(7) . . ?
C154 C155 C156 120.7(7) . . ?
C155 C156 C151 122.9(6) . . ?
C162 C161 C166 113.9(5) . . ?
C162 C161 B2 121.5(5) . . ?
C166 C161 B2 124.6(5) . . ?
C163 C162 C161 123.8(6) . . ?
C164 C163 C162 119.3(7) . . ?
C165 C164 C163 119.9(6) . . ?
C164 C165 C166 120.3(7) . . ?
C165 C166 C161 122.9(7) . . ?
C172 C171 C176 114.9(5) . . ?
C172 C171 B2 125.4(5) . . ?
C176 C171 B2 119.7(5) . . ?
C171 C172 C173 122.8(6) . . ?
C174 C173 C172 120.9(7) . . ?
C173 C174 C175 118.7(7) . . ?
C174 C175 C176 120.1(7) . . ?
C175 C176 C171 122.6(6) . . ?
C186 C181 C182 114.1(5) . . ?
C186 C181 B2 121.5(5) . . ?
C182 C181 B2 124.4(5) . . ?
C183 C182 C181 123.8(5) . . ?
C184 C183 C182 120.8(6) . . ?
C183 C184 C185 118.0(5) . . ?
C186 C185 C184 119.8(6) . . ?
C181 C186 C185 123.3(6) . . ?
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 O1 1.675(4) . ?
Mo1 O3 1.865(3) . ?
Mo1 O4 1.950(4) . ?
Mo1 N1 2.191(5) . ?
Mo1 N2 2.195(4) . ?
Mo1 N3 2.300(4) . ?
Mo2 O2 1.681(4) . ?
Mo2 O3 1.868(3) . ?
Mo2 O5 1.956(4) . ?
Mo2 N4 2.194(5) . ?
Mo2 N5 2.211(4) . ?
Mo2 N6 2.326(4) . ?
O4 C36 1.357(7) . ?
O5 C66 1.337(6) . ?
N1 C15 1.333(8) . ?
N1 C11 1.336(7) . ?
N2 C21 1.334(7) . ?
N2 C25 1.361(7) . ?
N3 C10 1.494(7) . ?
N3 C20 1.497(7) . ?
N3 C30 1.503(8) . ?
N4 C41 1.351(7) . ?
N4 C45 1.351(8) . ?
N5 C51 1.344(6) . ?
N5 C55 1.348(7) . ?
N6 C40 1.483(7) . ?
N6 C50 1.487(6) . ?
N6 C60 1.505(7) . ?
C10 C11 1.490(9) . ?
C11 C12 1.360(9) . ?
C12 C13 1.383(11) . ?
C13 C14 1.351(11) . ?
C14 C15 1.358(10) . ?
C20 C21 1.490(8) . ?
C21 C22 1.376(8) . ?
C22 C23 1.371(12) . ?
C23 C24 1.326(13) . ?
C24 C25 1.327(10) . ?
C30 C31 1.492(9) . ?
C31 C36 1.364(9) . ?
C31 C32 1.379(10) . ?
C32 C33 1.409(12) . ?
C33 C34 1.378(14) . ?
C34 C35 1.381(11) . ?
C35 C36 1.403(9) . ?
C40 C41 1.507(8) . ?
C41 C42 1.376(8) . ?
C42 C43 1.400(11) . ?
C43 C44 1.361(11) . ?
C44 C45 1.352(10) . ?
C50 C51 1.495(7) . ?
C51 C52 1.383(7) . ?
C52 C53 1.396(9) . ?
C53 C54 1.343(10) . ?
C54 C55 1.374(8) . ?
C60 C61 1.480(8) . ?
C61 C62 1.387(8) . ?
C61 C66 1.400(7) . ?
C62 C63 1.362(9) . ?
C63 C64 1.382(10) . ?
C64 C65 1.372(9) . ?
C65 C66 1.371(8) . ?
B1 C131 1.636(7) . ?
B1 C141 1.648(8) . ?
B1 C121 1.654(8) . ?
B1 C111 1.668(8) . ?
C111 C116 1.375(8) . ?
C111 C112 1.403(8) . ?
C112 C113 1.375(8) . ?
C113 C114 1.362(9) . ?
C114 C115 1.339(10) . ?
C115 C116 1.406(9) . ?
C121 C126 1.388(8) . ?
C121 C122 1.407(8) . ?
C122 C123 1.361(9) . ?
C123 C124 1.369(10) . ?
C124 C125 1.391(10) . ?
C125 C126 1.372(8) . ?
C131 C136 1.385(7) . ?
C131 C132 1.396(7) . ?
C132 C133 1.395(8) . ?
C133 C134 1.370(9) . ?
C134 C135 1.372(9) . ?
C135 C136 1.410(8) . ?
C141 C142 1.393(7) . ?
C141 C146 1.405(7) . ?
C142 C143 1.389(8) . ?
C143 C144 1.384(10) . ?
C144 C145 1.340(10) . ?
C145 C146 1.376(8) . ?
B2 C161 1.639(8) . ?
B2 C181 1.646(8) . ?
B2 C171 1.653(8) . ?
B2 C151 1.661(8) . ?
C151 C152 1.401(8) . ?
C151 C156 1.409(8) . ?
C152 C153 1.370(9) . ?
C153 C154 1.357(10) . ?
C154 C155 1.356(11) . ?
C155 C156 1.402(9) . ?
C161 C162 1.398(8) . ?
C161 C166 1.400(8) . ?
C162 C163 1.383(9) . ?
C163 C164 1.370(11) . ?
C164 C165 1.355(11) . ?
C165 C166 1.388(9) . ?
C171 C172 1.381(7) . ?
C171 C176 1.414(8) . ?
C172 C173 1.394(9) . ?
C173 C174 1.366(10) . ?
C174 C175 1.380(11) . ?
C175 C176 1.391(9) . ?
C181 C186 1.388(8) . ?
C181 C182 1.388(7) . ?
C182 C183 1.388(7) . ?
C183 C184 1.355(8) . ?
C184 C185 1.399(9) . ?
C185 C186 1.396(8) . ?
