#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/80/4108074.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_4108074
loop_
_publ_author_name
'John J. Curley'
'Timothy R. Cook'
'Steven Y. Reece'
'Peter Müller'
'Christopher C. Cummins'
_publ_contact_author_address
;Massachusetts Institute of Technology
77 Massachusetts Avenue
Cambridge, MA
02139
6-435
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Shining Light on Dinitrogen Cleavage: Structural Features, Redox
 Chemistry, and Photochemistry of the Key Intermediate Bridging Dinitrogen
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9394
_journal_page_last               9405
_journal_paper_doi               10.1021/ja8002638
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C158.4 H178.4 B2 F48 Mo2 N8 O4.4'
_chemical_formula_weight         3390.19
_chemical_name_common            'compound 2[B(ArF)4]2 in main text'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0959(10)
_cell_length_b                   21.8610(12)
_cell_length_c                   21.5744(12)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.33
_cell_volume                     8015.0(8)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141474
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         16389
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0494
_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)+(0.0618P)²+12.7639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                11975
_reflns_number_total             16389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8002638-file001_5.cif
_cod_data_source_block           06247_0m
_cod_original_formula_sum        'C158.40 H178.40 B2 F48 Mo2 N8 O4.40'
_cod_database_code               4108074
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
N4 N 0.51943(15) 0.98370(11) 0.98292(11) 0.0160(5) Uani 1 1 d . . .
Mo1 Mo 0.574621(15) 0.937061(11) 0.934587(12) 0.01482(8) Uani 1 1 d . . .
N1 N 0.68407(15) 0.93968(11) 0.96765(12) 0.0184(5) Uani 1 1 d . . .
C11 C 0.72798(18) 0.88375(14) 0.95946(15) 0.0208(7) Uani 1 1 d . . .
C12 C 0.73324(19) 0.83831(15) 1.00502(15) 0.0232(7) Uani 1 1 d . . .
H12 H 0.7079 0.8437 1.0417 0.028 Uiso 1 1 calc R . .
C13 C 0.7757(2) 0.78486(16) 0.99682(16) 0.0282(8) Uani 1 1 d . . .
C14 C 0.8123(2) 0.77832(17) 0.94255(17) 0.0330(8) Uani 1 1 d . . .
H14 H 0.8407 0.7418 0.9366 0.040 Uiso 1 1 calc R . .
C15 C 0.8086(2) 0.82338(17) 0.89683(16) 0.0322(8) Uani 1 1 d . . .
C16 C 0.7657(2) 0.87674(16) 0.90564(15) 0.0256(7) Uani 1 1 d . . .
H16 H 0.7622 0.9081 0.8750 0.031 Uiso 1 1 calc R . .
C17 C 0.73133(19) 0.98956(15) 1.00437(15) 0.0216(7) Uani 1 1 d . . .
C131 C 0.7808(2) 0.73491(17) 1.04571(17) 0.0362(9) Uani 1 1 d . . .
H13A H 0.8075 0.6992 1.0304 0.054 Uiso 1 1 calc R . .
H13B H 0.7276 0.7234 1.0542 0.054 Uiso 1 1 calc R . .
H13C H 0.8105 0.7499 1.0841 0.054 Uiso 1 1 calc R . .
C151 C 0.8506(3) 0.8162(2) 0.83917(19) 0.0485(12) Uani 1 1 d . . .
H15A H 0.9076 0.8170 0.8509 0.073 Uiso 1 1 calc R . .
H15B H 0.8357 0.8498 0.8102 0.073 Uiso 1 1 calc R . .
H15C H 0.8357 0.7771 0.8190 0.073 Uiso 1 1 calc R . .
C171 C 0.7547(2) 0.96843(16) 1.07154(15) 0.0267(7) Uani 1 1 d . . .
H17A H 0.7075 0.9561 1.0904 0.040 Uiso 1 1 calc R . .
H17B H 0.7808 1.0020 1.0957 0.040 Uiso 1 1 calc R . .
H17C H 0.7907 0.9336 1.0715 0.040 Uiso 1 1 calc R . .
C172 C 0.8059(2) 1.00315(16) 0.97291(17) 0.0277(8) Uani 1 1 d . . .
H17D H 0.8385 0.9662 0.9734 0.041 Uiso 1 1 calc R . .
H17E H 0.8358 1.0360 0.9956 0.041 Uiso 1 1 calc R . .
H17F H 0.7911 1.0159 0.9297 0.041 Uiso 1 1 calc R . .
C173 C 0.6814(2) 1.04749(14) 1.00366(16) 0.0242(7) Uani 1 1 d . . .
H17G H 0.6607 1.0572 0.9606 0.036 Uiso 1 1 calc R . .
H17H H 0.7139 1.0815 1.0213 0.036 Uiso 1 1 calc R . .
H17I H 0.6376 1.0409 1.0286 0.036 Uiso 1 1 calc R . .
N2 N 0.53630(15) 0.85367(11) 0.93319(11) 0.0167(5) Uani 1 1 d . . .
C21 C 0.5374(2) 0.82263(13) 0.87377(14) 0.0204(7) Uani 1 1 d . . .
C22 C 0.4737(2) 0.82689(14) 0.82818(15) 0.0230(7) Uani 1 1 d . . .
H22 H 0.4298 0.8515 0.8354 0.028 Uiso 1 1 calc R . .
C23 C 0.4735(2) 0.79549(15) 0.77209(15) 0.0282(8) Uani 1 1 d . . .
C24 C 0.5387(3) 0.75893(15) 0.76294(16) 0.0336(9) Uani 1 1 d . . .
H24 H 0.5395 0.7375 0.7247 0.040 Uiso 1 1 calc R . .
C25 C 0.6021(2) 0.75344(15) 0.80853(17) 0.0315(8) Uani 1 1 d . . .
C26 C 0.6018(2) 0.78629(14) 0.86411(15) 0.0249(7) Uani 1 1 d . . .
H26 H 0.6455 0.7838 0.8952 0.030 Uiso 1 1 calc R . .
C27 C 0.49983(19) 0.81628(14) 0.98195(14) 0.0192(6) Uani 1 1 d . . .
C231 C 0.4046(2) 0.80029(19) 0.72287(17) 0.0396(10) Uani 1 1 d . . .
H23A H 0.3581 0.8139 0.7420 0.059 Uiso 1 1 calc R . .
H23B H 0.3941 0.7602 0.7034 0.059 Uiso 1 1 calc R . .
H23C H 0.4165 0.8299 0.6911 0.059 Uiso 1 1 calc R . .
C251 C 0.6693(3) 0.71060(18) 0.79991(19) 0.0474(11) Uani 1 1 d . . .
H25A H 0.6503 0.6683 0.7992 0.071 Uiso 1 1 calc R . .
H25B H 0.7109 0.7158 0.8345 0.071 Uiso 1 1 calc R . .
H25C H 0.6902 0.7199 0.7605 0.071 Uiso 1 1 calc R . .
C271 C 0.5055(2) 0.85261(14) 1.04250(14) 0.0219(7) Uani 1 1 d . . .
H27A H 0.5603 0.8645 1.0545 0.033 Uiso 1 1 calc R . .
H27B H 0.4870 0.8273 1.0755 0.033 Uiso 1 1 calc R . .
H27C H 0.4728 0.8894 1.0365 0.033 Uiso 1 1 calc R . .
C272 C 0.4135(2) 0.80247(15) 0.96035(15) 0.0247(7) Uani 1 1 d . . .
H27D H 0.3853 0.8409 0.9505 0.037 Uiso 1 1 calc R . .
H27E H 0.3898 0.7811 0.9936 0.037 Uiso 1 1 calc R . .
H27F H 0.4101 0.7766 0.9231 0.037 Uiso 1 1 calc R . .
C273 C 0.5456(2) 0.75605(15) 0.99312(16) 0.0253(7) Uani 1 1 d . . .
H27G H 0.5380 0.7308 0.9554 0.038 Uiso 1 1 calc R . .
H27H H 0.5261 0.7339 1.0279 0.038 Uiso 1 1 calc R . .
H27I H 0.6017 0.7650 1.0032 0.038 Uiso 1 1 calc R . .
N3 N 0.56107(15) 0.96982(11) 0.85107(12) 0.0173(5) Uani 1 1 d . . .
C31 C 0.62907(18) 0.96455(14) 0.81584(14) 0.0185(6) Uani 1 1 d . . .
C32 C 0.63372(19) 0.91503(14) 0.77549(14) 0.0195(6) Uani 1 1 d . . .
H32 H 0.5945 0.8841 0.7728 0.023 Uiso 1 1 calc R . .
C33 C 0.6963(2) 0.91113(14) 0.73900(14) 0.0218(7) Uani 1 1 d . . .
C34 C 0.7533(2) 0.95667(15) 0.74436(15) 0.0245(7) Uani 1 1 d . . .
H34 H 0.7959 0.9541 0.7197 0.029 Uiso 1 1 calc R . .
C35 C 0.7499(2) 1.00594(15) 0.78479(15) 0.0234(7) Uani 1 1 d . . .
C36 C 0.68675(19) 1.00968(14) 0.82041(14) 0.0206(7) Uani 1 1 d . . .
H36 H 0.6831 1.0432 0.8479 0.025 Uiso 1 1 calc R . .
C37 C 0.49379(19) 1.00705(14) 0.81780(14) 0.0194(6) Uani 1 1 d . . .
C331 C 0.7005(2) 0.85870(16) 0.69371(16) 0.0291(8) Uani 1 1 d . . .
H33A H 0.7159 0.8743 0.6542 0.044 Uiso 1 1 calc R . .
H33B H 0.6488 0.8390 0.6862 0.044 Uiso 1 1 calc R . .
H33C H 0.7394 0.8288 0.7113 0.044 Uiso 1 1 calc R . .
C351 C 0.8120(2) 1.05549(17) 0.78930(17) 0.0328(8) Uani 1 1 d . . .
H35A H 0.7870 1.0952 0.7797 0.049 Uiso 1 1 calc R . .
H35B H 0.8500 1.0470 0.7595 0.049 Uiso 1 1 calc R . .
H35C H 0.8393 1.0563 0.8317 0.049 Uiso 1 1 calc R . .
C371 C 0.42142(19) 1.00092(16) 0.85283(15) 0.0253(7) Uani 1 1 d . . .
H37A H 0.4110 0.9575 0.8599 0.038 Uiso 1 1 calc R . .
H37B H 0.3759 1.0192 0.8281 0.038 Uiso 1 1 calc R . .
H37C H 0.4308 1.0220 0.8930 0.038 Uiso 1 1 calc R . .
C372 C 0.4739(2) 0.98304(16) 0.75142(15) 0.0239(7) Uani 1 1 d . . .
H37D H 0.5204 0.9862 0.7288 0.036 Uiso 1 1 calc R . .
H37E H 0.4310 1.0074 0.7300 0.036 Uiso 1 1 calc R . .
H37F H 0.4575 0.9402 0.7529 0.036 Uiso 1 1 calc R . .
C373 C 0.5190(2) 1.07445(14) 0.81621(15) 0.0254(7) Uani 1 1 d . . .
H37G H 0.5375 1.0881 0.8586 0.038 Uiso 1 1 calc R . .
H37H H 0.4740 1.0995 0.7995 0.038 Uiso 1 1 calc R . .
H37I H 0.5615 1.0788 0.7895 0.038 Uiso 1 1 calc R . .
B1 B 0.2401(2) 0.62517(16) 0.97447(17) 0.0198(7) Uani 1 1 d U . .
C41 C 0.28905(19) 0.58598(15) 0.92629(15) 0.0224(7) Uani 1 1 d U A .
C42 C 0.3584(2) 0.60753(16) 0.90557(18) 0.0324(8) Uani 1 1 d U . .
H42 H 0.3808 0.6445 0.9225 0.039 Uiso 1 1 calc R . .
C43 C 0.3959(2) 0.57643(18) 0.8607(2) 0.0396(10) Uani 1 1 d DU . .
C431 C 0.4689(3) 0.6028(2) 0.8377(2) 0.0623(14) Uani 1 1 d DU . .
F431 F 0.4510(2) 0.63061(18) 0.78031(19) 0.1032(13) Uani 1 1 d DU . .
F432 F 0.5028(2) 0.64483(19) 0.87234(19) 0.1150(17) Uani 1 1 d DU . .
F433 F 0.52027(16) 0.56122(14) 0.82556(17) 0.0773(10) Uani 1 1 d DU . .
C44 C 0.3661(2) 0.52233(18) 0.83530(19) 0.0387(9) Uani 1 1 d U . .
H44 H 0.3923 0.5008 0.8054 0.046 Uiso 1 1 calc R . .
C45 C 0.2972(2) 0.50041(16) 0.85466(17) 0.0300(8) Uani 1 1 d DU A .
C451 C 0.2624(2) 0.44249(18) 0.82601(19) 0.0396(8) Uani 1 1 d DU . .
F451 F 0.1983(4) 0.4232(4) 0.8494(5) 0.063(2) Uani 0.68(2) 1 d PDU A 1
F452 F 0.2354(5) 0.4526(4) 0.7639(3) 0.0648(19) Uani 0.68(2) 1 d PDU A 1
F453 F 0.3116(6) 0.3977(5) 0.8237(6) 0.062(3) Uani 0.68(2) 1 d PDU A 1
F51D F 0.3189(12) 0.4061(10) 0.8093(12) 0.045(4) Uani 0.32(2) 1 d PDU A 2
F52D F 0.2342(16) 0.4073(7) 0.8699(7) 0.076(4) Uani 0.32(2) 1 d PDU A 2
F53D F 0.2106(10) 0.4494(9) 0.7800(9) 0.073(4) Uani 0.32(2) 1 d PDU A 2
C46 C 0.2590(2) 0.53142(15) 0.89894(16) 0.0250(7) Uani 1 1 d U . .
H46 H 0.2113 0.5152 0.9110 0.030 Uiso 1 1 calc R A .
C51 C 0.18845(19) 0.57895(14) 1.01481(14) 0.0187(6) Uani 1 1 d U . .
C52 C 0.22329(19) 0.52595(14) 1.04156(14) 0.0213(7) Uani 1 1 d U . .
H52 H 0.2753 0.5159 1.0335 0.026 Uiso 1 1 calc R . .
C53 C 0.1849(2) 0.48743(14) 1.07937(15) 0.0233(7) Uani 1 1 d DU . .
C531 C 0.2250(2) 0.43095(16) 1.10520(16) 0.0300(8) Uani 1 1 d DU . .
F531 F 0.21755(18) 0.38430(10) 1.06485(11) 0.0549(7) Uani 1 1 d DU . .
F532 F 0.30201(13) 0.43933(11) 1.12131(12) 0.0486(6) Uani 1 1 d DU . .
F533 F 0.19637(13) 0.41065(10) 1.15690(10) 0.0375(5) Uani 1 1 d DU . .
C54 C 0.1080(2) 0.49988(15) 1.09145(15) 0.0232(7) Uani 1 1 d U . .
H54 H 0.0808 0.4732 1.1165 0.028 Uiso 1 1 calc R . .
C55 C 0.07251(18) 0.55239(14) 1.06580(14) 0.0211(7) Uani 1 1 d DU . .
C551 C -0.0093(2) 0.56824(16) 1.07900(15) 0.0276(7) Uani 1 1 d DU . .
F551 F -0.05105(12) 0.59641(11) 1.03121(10) 0.0403(5) Uani 1 1 d DU . .
F552 F -0.00912(13) 0.60636(11) 1.12815(10) 0.0411(5) Uani 1 1 d DU . .
F553 F -0.05104(12) 0.51919(10) 1.09317(11) 0.0402(5) Uani 1 1 d DU . .
C56 C 0.11202(19) 0.59160(14) 1.02923(14) 0.0198(6) Uani 1 1 d U . .
H56 H 0.0866 0.6280 1.0136 0.024 Uiso 1 1 calc R . .
C61 C 0.18423(19) 0.67166(14) 0.92888(14) 0.0197(6) Uani 1 1 d U . .
C62 C 0.11198(18) 0.65240(14) 0.89867(14) 0.0186(6) Uani 1 1 d U . .
H62 H 0.0951 0.6117 0.9052 0.022 Uiso 1 1 calc R . .
C63 C 0.06394(19) 0.69040(14) 0.85944(14) 0.0206(6) Uani 1 1 d DU . .
C631 C -0.01569(19) 0.66867(14) 0.83401(15) 0.0228(7) Uani 1 1 d DU . .
F631 F -0.04241(12) 0.69517(9) 0.77955(9) 0.0327(5) Uani 1 1 d DU . .
F632 F -0.01821(11) 0.60798(8) 0.82421(9) 0.0263(4) Uani 1 1 d DU . .
F633 F -0.06959(12) 0.67999(10) 0.87358(10) 0.0351(5) Uani 1 1 d DU . .
C64 C 0.0874(2) 0.74989(15) 0.84640(15) 0.0229(7) Uani 1 1 d U . .
H64 H 0.0548 0.7761 0.8196 0.027 Uiso 1 1 calc R . .
C65 C 0.1603(2) 0.76901(15) 0.87411(15) 0.0233(7) Uani 1 1 d DU . .
C651 C 0.1871(2) 0.83343(16) 0.86303(17) 0.0344(8) Uani 1 1 d DU . .
F651 F 0.26325(14) 0.83584(12) 0.85434(14) 0.0591(8) Uani 1 1 d DU . .
F652 F 0.17791(18) 0.87034(10) 0.91134(12) 0.0583(7) Uani 1 1 d DU . .
F653 F 0.14781(15) 0.85932(10) 0.81306(11) 0.0456(6) Uani 1 1 d DU . .
C66 C 0.2073(2) 0.73107(15) 0.91435(15) 0.0218(7) Uani 1 1 d U . .
H66 H 0.2568 0.7459 0.9326 0.026 Uiso 1 1 calc R . .
C71 C 0.29654(19) 0.66173(14) 1.02866(15) 0.0219(7) Uani 1 1 d U B .
C72 C 0.2697(2) 0.71444(14) 1.05651(14) 0.0217(7) Uani 1 1 d U . .
H72 H 0.2205 0.7314 1.0404 0.026 Uiso 1 1 calc R . .
C73 C 0.3127(2) 0.74292(15) 1.10722(15) 0.0255(7) Uani 1 1 d DU . .
C731 C 0.2803(2) 0.80017(16) 1.13294(15) 0.0315(8) Uani 1 1 d DU . .
F731 F 0.2856(2) 0.84792(11) 1.09543(13) 0.0776(10) Uani 1 1 d DU . .
F732 F 0.31534(16) 0.81591(14) 1.18853(12) 0.0636(8) Uani 1 1 d DU . .
F733 F 0.20362(14) 0.79621(11) 1.14000(12) 0.0493(6) Uani 1 1 d DU . .
C74 C 0.3842(2) 0.71928(17) 1.13242(16) 0.0308(8) Uani 1 1 d U . .
H74 H 0.4139 0.7387 1.1667 0.037 Uiso 1 1 calc R . .
C75 C 0.4114(2) 0.66639(16) 1.10642(17) 0.0314(8) Uani 1 1 d DU B .
C751 C 0.4864(2) 0.63778(19) 1.1344(2) 0.0474(10) Uani 1 1 d DU . .
F751 F 0.5253(8) 0.6704(6) 1.1790(6) 0.086(3) Uani 0.64(3) 1 d PDU B 1
F752 F 0.5369(6) 0.6276(7) 1.0919(5) 0.078(3) Uani 0.64(3) 1 d PDU B 1
F753 F 0.4755(6) 0.5828(4) 1.1576(7) 0.071(3) Uani 0.64(3) 1 d PDU B 1
F51G F 0.5228(11) 0.6047(11) 1.0951(9) 0.080(4) Uani 0.36(3) 1 d PDU B 2
F52G F 0.4749(12) 0.6004(12) 1.1808(11) 0.087(5) Uani 0.36(3) 1 d PDU B 2
F53G F 0.5382(10) 0.6787(7) 1.1561(12) 0.069(4) Uani 0.36(3) 1 d PDU B 2
C76 C 0.3688(2) 0.63906(15) 1.05522(16) 0.0269(7) Uani 1 1 d U . .
H76 H 0.3898 0.6036 1.0376 0.032 Uiso 1 1 calc R B .
O1S O 0.17263(17) 0.64484(13) 0.65906(13) 0.0459(7) Uani 1 1 d D . .
C1S C 0.2412(3) 0.6349(2) 0.7018(2) 0.0572(13) Uani 1 1 d D . .
H1S1 H 0.2891 0.6377 0.6799 0.069 Uiso 1 1 calc R . .
H1S2 H 0.2394 0.5937 0.7208 0.069 Uiso 1 1 calc R . .
C2S C 0.2423(3) 0.68328(19) 0.75102(19) 0.0436(10) Uani 1 1 d D . .
H2S1 H 0.2968 0.6935 0.7684 0.052 Uiso 1 1 calc R . .
H2S2 H 0.2117 0.6708 0.7853 0.052 Uiso 1 1 calc R . .
C3S C 0.2034(2) 0.73648(18) 0.71380(17) 0.0391(9) Uani 1 1 d D . .
H3S1 H 0.1799 0.7661 0.7412 0.047 Uiso 1 1 calc R . .
H3S2 H 0.2411 0.7580 0.6898 0.047 Uiso 1 1 calc R . .
C4S C 0.1410(2) 0.70366(18) 0.67141(19) 0.0382(9) Uani 1 1 d D . .
H4S1 H 0.0923 0.6993 0.6919 0.046 Uiso 1 1 calc R . .
H4S2 H 0.1285 0.7268 0.6321 0.046 Uiso 1 1 calc R . .
O1A O 0.9994(7) 1.0085(5) 0.0901(5) 0.151(3) Uani 0.60 1 d PDU C 1
C1A C 0.9744(10) 0.9656(7) 0.1403(7) 0.136(4) Uani 0.60 1 d PDU C 1
H1A1 H 0.9298 0.9393 0.1241 0.163 Uiso 0.60 1 calc PR C 1
H1A2 H 1.0187 0.9397 0.1584 0.163 Uiso 0.60 1 calc PR C 1
C2A C 0.9519(10) 1.0093(7) 0.1844(7) 0.126(4) Uani 0.60 1 d PDU C 1
H2A1 H 0.9527 0.9905 0.2262 0.151 Uiso 0.60 1 calc PR C 1
H2A2 H 0.8982 1.0248 0.1714 0.151 Uiso 0.60 1 calc PR C 1
C3A C 1.0114(7) 1.0608(7) 0.1856(6) 0.118(4) Uani 0.60 1 d PDU C 1
H3A1 H 0.9902 1.0994 0.2010 0.141 Uiso 0.60 1 calc PR C 1
H3A2 H 1.0610 1.0503 0.2115 0.141 Uiso 0.60 1 calc PR C 1
C4A C 1.0232(9) 1.0651(6) 0.1176(6) 0.134(4) Uani 0.60 1 d PDU C 1
H4A1 H 0.9912 1.0988 0.0974 0.161 Uiso 0.60 1 calc PR C 1
H4A2 H 1.0792 1.0730 0.1127 0.161 Uiso 0.60 1 calc PR C 1
O1B O 0.9792(5) 0.7910(4) 0.1049(3) 0.097(2) Uani 0.60 1 d PDU D 1
C1B C 1.0138(6) 0.7545(5) 0.0649(5) 0.072(2) Uani 0.60 1 d PDU D 1
H1B1 H 0.9780 0.7204 0.0510 0.087 Uiso 0.60 1 calc PR D 1
H1B2 H 1.0629 0.7369 0.0863 0.087 Uiso 0.60 1 calc PR D 1
C2B C 1.0322(8) 0.7911(7) 0.0096(5) 0.087(3) Uani 0.60 1 d PDU D 1
H2B1 H 1.0012 0.7773 -0.0294 0.104 Uiso 0.60 1 calc PR D 1
H2B2 H 1.0890 0.7900 0.0042 0.104 Uiso 0.60 1 calc PR D 1
C3B C 1.0060(10) 0.8547(6) 0.0303(5) 0.104(3) Uani 0.60 1 d PDU D 1
H3B1 H 1.0480 0.8853 0.0265 0.125 Uiso 0.60 1 calc PR D 1
H3B2 H 0.9579 0.8680 0.0040 0.125 Uiso 0.60 1 calc PR D 1
C4B C 0.9903(10) 0.8488(5) 0.0960(5) 0.094(3) Uani 0.60 1 d PDU D 1
H4B1 H 1.0356 0.8640 0.1243 0.113 Uiso 0.60 1 calc PR D 1
H4B2 H 0.9429 0.8725 0.1036 0.113 Uiso 0.60 1 calc PR D 1
C1X C 0.9803(13) 1.0221(12) 0.1593(11) 0.126(6) Uani 0.40 1 d PDU E 2
H1X1 H 0.9460 1.0554 0.1704 0.189 Uiso 0.40 1 calc PR E 2
H1X2 H 1.0294 1.0394 0.1473 0.189 Uiso 0.40 1 calc PR E 2
H1X3 H 0.9922 0.9950 0.1952 0.189 Uiso 0.40 1 calc PR E 2
C2X C 0.9384(9) 0.9853(8) 0.1040(9) 0.093(4) Uani 0.40 1 d PDU E 2
H2X1 H 0.9264 1.0127 0.0676 0.112 Uiso 0.40 1 calc PR E 2
H2X2 H 0.8882 0.9688 0.1156 0.112 Uiso 0.40 1 calc PR E 2
C3X C 0.9935(12) 0.9300(8) 0.0856(11) 0.126(5) Uani 0.40 1 d PDU E 2
H3X1 H 1.0202 0.9476 0.0513 0.151 Uiso 0.40 1 calc PR E 2
H3X2 H 1.0346 0.9281 0.1217 0.151 Uiso 0.40 1 calc PR E 2
C4X C 0.9831(19) 0.8611(9) 0.0661(13) 0.135(5) Uani 0.40 1 d PDU E 2
H4X1 H 0.9882 0.8373 0.1054 0.162 Uiso 0.40 1 calc PR E 2
H4X2 H 0.9277 0.8566 0.0479 0.162 Uiso 0.40 1 calc PR E 2
C5X C 1.0337(16) 0.8264(9) 0.0210(11) 0.105(4) Uani 0.40 1 d PDU E 2
H5X1 H 1.0103 0.8337 -0.0223 0.126 Uiso 0.40 1 calc PR E 2
H5X2 H 1.0871 0.8444 0.0254 0.126 Uiso 0.40 1 calc PR E 2
C6X C 1.0416(15) 0.7566(7) 0.0312(10) 0.105(6) Uani 0.40 1 d PDU E 2
H6X1 H 1.0770 0.7397 0.0027 0.157 Uiso 0.40 1 calc PR E 2
H6X2 H 0.9897 0.7374 0.0229 0.157 Uiso 0.40 1 calc PR E 2
H6X3 H 1.0630 0.7484 0.0744 0.157 Uiso 0.40 1 calc PR E 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N4 N4 Mo1 179.7(3) 3_677
N4 Mo1 N3 108.30(11) .
N4 Mo1 N1 108.54(11) .
N3 Mo1 N1 110.32(11) .
N4 Mo1 N2 110.18(11) .
N3 Mo1 N2 109.21(10) .
N1 Mo1 N2 110.28(11) .
C11 N1 C17 114.4(2) .
C11 N1 Mo1 115.0(2) .
C17 N1 Mo1 130.56(19) .
C12 C11 C16 120.5(3) .
C12 C11 N1 120.5(3) .
C16 C11 N1 118.9(3) .
C11 C12 C13 120.1(3) .
C14 C13 C12 118.6(3) .
C14 C13 C131 121.0(3) .
C12 C13 C131 120.4(3) .
C15 C14 C13 122.3(3) .
C14 C15 C16 118.5(3) .
C14 C15 C151 121.5(3) .
C16 C15 C151 120.1(3) .
C11 C16 C15 120.0(3) .
C173 C17 N1 108.9(3) .
C173 C17 C171 110.3(3) .
N1 C17 C171 110.1(3) .
C173 C17 C172 109.0(3) .
N1 C17 C172 109.1(2) .
C171 C17 C172 109.4(3) .
C21 N2 C27 113.9(2) .
C21 N2 Mo1 114.62(18) .
C27 N2 Mo1 131.28(19) .
C22 C21 C26 120.3(3) .
C22 C21 N2 120.6(3) .
C26 C21 N2 119.1(3) .
C21 C22 C23 120.7(3) .
C22 C23 C24 118.4(3) .
C22 C23 C231 120.6(3) .
C24 C23 C231 121.0(3) .
C25 C24 C23 121.4(3) .
C24 C25 C26 119.2(3) .
C24 C25 C251 120.8(3) .
C26 C25 C251 119.9(4) .
C21 C26 C25 119.9(3) .
N2 C27 C271 108.7(2) .
N2 C27 C272 110.5(2) .
C271 C27 C272 109.5(3) .
N2 C27 C273 109.2(2) .
C271 C27 C273 109.2(3) .
C272 C27 C273 109.7(3) .
C31 N3 C37 113.6(2) .
C31 N3 Mo1 115.80(19) .
C37 N3 Mo1 130.25(18) .
C36 C31 C32 120.4(3) .
C36 C31 N3 120.3(3) .
C32 C31 N3 119.2(3) .
C31 C32 C33 119.8(3) .
C34 C33 C32 118.8(3) .
C34 C33 C331 121.0(3) .
C32 C33 C331 120.2(3) .
C33 C34 C35 122.0(3) .
C34 C35 C36 118.6(3) .
C34 C35 C351 121.2(3) .
C36 C35 C351 120.2(3) .
C31 C36 C35 120.3(3) .
N3 C37 C371 109.3(2) .
N3 C37 C372 109.7(2) .
C371 C37 C372 108.9(3) .
N3 C37 C373 108.9(3) .
C371 C37 C373 109.9(3) .
C372 C37 C373 110.1(3) .
C71 B1 C41 113.8(3) .
C71 B1 C61 112.5(3) .
C41 B1 C61 104.3(2) .
C71 B1 C51 103.3(2) .
C41 B1 C51 110.7(3) .
C61 B1 C51 112.6(3) .
C42 C41 C46 116.0(3) .
C42 C41 B1 122.4(3) .
C46 C41 B1 121.3(3) .
C41 C42 C43 122.0(3) .
C44 C43 C42 121.0(3) .
C44 C43 C431 118.8(3) .
C42 C43 C431 120.1(4) .
F432 C431 F433 110.1(5) .
F432 C431 F431 104.4(5) .
F433 C431 F431 102.3(4) .
F432 C431 C43 114.8(4) .
F433 C431 C43 113.5(4) .
F431 C431 C43 110.7(4) .
C43 C44 C45 118.0(3) .
C44 C45 C46 121.3(3) .
C44 C45 C451 118.8(3) .
C46 C45 C451 119.9(3) .
F53D C451 F453 117.5(12) .
F53D C451 F451 78.4(9) .
F453 C451 F451 110.0(6) .
F53D C451 F51D 109.0(13) .
F453 C451 F51D 17.1(14) .
F451 C451 F51D 124.6(11) .
F53D C451 F52D 110.2(10) .
F453 C451 F52D 83.0(10) .
F451 C451 F52D 34.6(9) .
F51D C451 F52D 100.0(12) .
F53D C451 F452 24.8(10) .
F453 C451 F452 103.4(6) .
F451 C451 F452 102.5(5) .
F51D C451 F452 90.4(12) .
F52D C451 F452 131.5(9) .
F53D C451 C45 115.7(9) .
F453 C451 C45 115.0(7) .
F451 C451 C45 114.8(4) .
F51D C451 C45 110.4(12) .
F52D C451 C45 110.4(6) .
F452 C451 C45 109.8(5) .
C45 C46 C41 121.7(3) .
C52 C51 C56 115.9(3) .
C52 C51 B1 119.8(3) .
C56 C51 B1 124.1(3) .
C53 C52 C51 122.6(3) .
C52 C53 C54 120.5(3) .
C52 C53 C531 119.6(3) .
C54 C53 C531 119.8(3) .
F532 C531 F531 107.2(3) .
F532 C531 F533 105.5(3) .
F531 C531 F533 105.7(3) .
F532 C531 C53 112.6(3) .
F531 C531 C53 112.4(3) .
F533 C531 C53 112.9(3) .
C55 C54 C53 117.9(3) .
C54 C55 C56 121.3(3) .
C54 C55 C551 119.5(3) .
C56 C55 C551 119.1(3) .
F551 C551 F553 107.0(3) .
F551 C551 F552 106.1(3) .
F553 C551 F552 105.7(3) .
F551 C551 C55 113.0(3) .
F553 C551 C55 112.9(3) .
F552 C551 C55 111.7(3) .
C55 C56 C51 121.8(3) .
C62 C61 C66 115.5(3) .
C62 C61 B1 121.2(3) .
C66 C61 B1 123.1(3) .
C63 C62 C61 122.5(3) .
C62 C63 C64 121.0(3) .
C62 C63 C631 119.3(3) .
C64 C63 C631 119.6(3) .
F632 C631 F631 106.6(2) .
F632 C631 F633 105.6(3) .
F631 C631 F633 106.5(3) .
F632 C631 C63 112.7(3) .
F631 C631 C63 113.2(3) .
F633 C631 C63 111.7(3) .
C65 C64 C63 117.2(3) .
C64 C65 C66 121.4(3) .
C64 C65 C651 119.2(3) .
C66 C65 C651 119.4(3) .
F653 C651 F651 106.4(3) .
F653 C651 F652 106.4(3) .
F651 C651 F652 106.5(3) .
F653 C651 C65 112.9(3) .
F651 C651 C65 112.1(3) .
F652 C651 C65 112.1(3) .
C65 C66 C61 122.3(3) .
C76 C71 C72 115.7(3) .
C76 C71 B1 123.1(3) .
C72 C71 B1 120.8(3) .
C73 C72 C71 122.3(3) .
C74 C73 C72 120.6(3) .
C74 C73 C731 120.9(3) .
C72 C73 C731 118.5(3) .
F732 C731 F731 107.0(3) .
F732 C731 F733 105.4(3) .
F731 C731 F733 104.6(3) .
F732 C731 C73 113.7(3) .
F731 C731 C73 112.2(3) .
F733 C731 C73 113.2(3) .
C73 C74 C75 118.3(3) .
C74 C75 C76 120.6(3) .
C74 C75 C751 119.8(3) .
C76 C75 C751 119.5(3) .
F53G C751 F751 26.0(10) .
F53G C751 F51G 104.9(10) .
F751 C751 F51G 122.0(11) .
F53G C751 F753 127.1(9) .
F751 C751 F753 107.2(6) .
F51G C751 F753 80.8(11) .
F53G C751 F52G 107.5(10) .
F751 C751 F52G 83.4(10) .
F51G C751 F52G 105.5(10) .
F753 C751 F52G 27.7(11) .
F53G C751 F752 84.1(10) .
F751 C751 F752 106.1(7) .
F51G C751 F752 24.4(10) .
F753 C751 F752 103.6(6) .
F52G C751 F752 125.0(12) .
F53G C751 C75 112.1(9) .
F751 C751 C75 114.3(6) .
F51G C751 C75 114.4(9) .
F753 C751 C75 112.5(5) .
F52G C751 C75 111.8(9) .
F752 C751 C75 112.4(6) .
C75 C76 C71 122.5(3) .
C1S O1S C4S 108.5(3) .
O1S C1S C2S 107.2(4) .
C1S C2S C3S 101.2(3) .
C4S C3S C2S 101.3(3) .
O1S C4S C3S 106.5(3) .
C4A O1A C1A 109.3(10) .
C2A C1A O1A 100.3(10) .
C1A C2A C3A 106.1(11) .
C4A C3A C2A 101.0(9) .
O1A C4A C3A 106.9(10) .
C4B O1B C1B 113.4(9) .
O1B C1B C2B 109.8(8) .
C1B C2B C3B 99.0(8) .
C4B C3B C2B 106.7(9) .
O1B C4B C3B 105.9(9) .
C1X C2X C3X 110.3(14) .
C4X C3X C2X 137.4(19) .
C5X C4X C3X 125(2) .
C6X C5X C4X 115.8(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 N4 1.265(5) 3_677
Mo1 Mo1 4.8599(5) 3_677
N4 Mo1 1.798(2) .
Mo1 N3 1.929(3) .
Mo1 N1 1.929(3) .
Mo1 N2 1.936(2) .
N1 C11 1.456(4) .
N1 C17 1.526(4) .
C11 C12 1.393(4) .
C11 C16 1.397(4) .
C12 C13 1.397(5) .
C13 C14 1.393(5) .
C13 C131 1.514(5) .
C14 C15 1.391(5) .
C15 C16 1.402(5) .
C15 C151 1.510(5) .
C17 C173 1.526(4) .
C17 C171 1.532(5) .
C17 C172 1.538(4) .
N2 C21 1.453(4) .
N2 C27 1.519(4) .
C21 C22 1.389(5) .
C21 C26 1.391(5) .
C22 C23 1.391(5) .
C23 C24 1.404(5) .
C23 C231 1.501(5) .
C24 C25 1.387(6) .
C25 C26 1.398(5) .
C25 C251 1.509(5) .
C27 C271 1.523(4) .
C27 C272 1.528(5) .
C27 C273 1.537(4) .
N3 C31 1.461(4) .
N3 C37 1.524(4) .
C31 C36 1.391(4) .
C31 C32 1.397(4) .
C32 C33 1.398(4) .
C33 C34 1.389(5) .
C33 C331 1.513(4) .
C34 C35 1.391(5) .
C35 C36 1.394(4) .
C35 C351 1.513(5) .
C37 C371 1.524(4) .
C37 C372 1.528(4) .
C37 C373 1.536(4) .
B1 C71 1.641(5) .
B1 C41 1.645(5) .
B1 C61 1.645(5) .
B1 C51 1.651(5) .
C41 C42 1.394(5) .
C41 C46 1.403(5) .
C42 C43 1.396(5) .
C43 C44 1.377(5) .
C43 C431 1.505(6) .
C431 F432 1.283(5) .
C431 F433 1.310(5) .
C431 F431 1.383(6) .
C44 C45 1.379(5) .
C45 C46 1.391(5) .
C45 C451 1.503(5) .
C451 F53D 1.265(11) .
C451 F453 1.296(7) .
C451 F451 1.324(6) .
C451 F51D 1.331(11) .
C451 F52D 1.349(10) .
C451 F452 1.387(6) .
C51 C52 1.398(4) .
C51 C56 1.403(4) .
C52 C53 1.387(4) .
C53 C54 1.394(5) .
C53 C531 1.491(5) .
C531 F532 1.337(4) .
C531 F531 1.338(4) .
C531 F533 1.342(4) .
C54 C55 1.385(5) .
C55 C56 1.389(4) .
C55 C551 1.499(4) .
C551 F551 1.338(4) .
C551 F553 1.341(4) .
C551 F552 1.348(4) .
C61 C62 1.397(4) .
C61 C66 1.403(4) .
C62 C63 1.389(4) .
C63 C64 1.399(4) .
C63 C631 1.489(4) .
C631 F632 1.343(4) .
C631 F631 1.345(4) .
C631 F633 1.346(4) .
C64 C65 1.386(5) .
C65 C66 1.391(5) .
C65 C651 1.508(4) .
C651 F653 1.333(4) .
C651 F651 1.337(4) .
C651 F652 1.341(4) .
C71 C76 1.395(5) .
C71 C72 1.400(5) .
C72 C73 1.397(5) .
C73 C74 1.382(5) .
C73 C731 1.500(5) .
C731 F732 1.326(4) .
C731 F731 1.330(4) .
C731 F733 1.339(4) .
C74 C75 1.388(5) .
C75 C76 1.390(5) .
C75 C751 1.494(5) .
C751 F53G 1.310(10) .
C751 F751 1.318(8) .
C751 F51G 1.321(11) .
C751 F753 1.324(7) .
C751 F52G 1.324(10) .
C751 F752 1.344(8) .
O1S C1S 1.426(5) .
O1S C4S 1.431(4) .
C1S C2S 1.499(6) .
C2S C3S 1.525(6) .
C3S C4S 1.508(5) .
O1A C4A 1.412(11) .
O1A C1A 1.527(12) .
C1A C2A 1.429(13) .
C2A C3A 1.517(14) .
C3A C4A 1.506(12) .
O1B C4B 1.296(11) .
O1B C1B 1.357(9) .
C1B C2B 1.498(12) .
C2B C3B 1.544(13) .
C3B C4B 1.477(11) .
C1X C2X 1.549(14) .
C2X C3X 1.610(14) .
C3X C4X 1.569(17) .
C4X C5X 1.566(15) .
C5X C6X 1.545(14) .
