#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:11:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/20/7122021.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_7122021
loop_
_publ_author_name
'Pérez-Jiménez, Marina'
'Campos, Jesús'
'López-Serrano, Joaquín'
'Carmona, Ernesto'
_publ_section_title
;
 Reactivity of a trans-[H-Mo[quadruple bond, length as m-dash]Mo-H] unit
 towards alkenes and alkynes: bimetallic migratory insertion,
 H-elimination and other reactions.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9186
_journal_page_last               9189
_journal_paper_doi               10.1039/c8cc04945a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C122 H144 Mo2 N4 O2'
_chemical_formula_weight         1890.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.0150(10)
_cell_angle_beta                 93.2990(10)
_cell_angle_gamma                101.7060(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1566(3)
_cell_length_b                   12.4253(3)
_cell_length_c                   17.8335(5)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.32
_cell_volume                     2593.99(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61801
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         12855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+1.7875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10820
_reflns_number_total             12855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04945a3.cif
_cod_data_source_block           jcm2416a_0m
_cod_depositor_comments
'Adding full bibliography for 7122020--7122022.cif.'
_cod_database_code               7122021
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.50038(2) 0.58288(2) 0.49188(2) 0.01614(4) Uani 1 1 d . .
N1 N 0.31920(11) 0.56098(12) 0.50079(8) 0.0180(3) Uani 1 1 d . .
N2 N 0.32617(11) 0.38887(12) 0.53379(8) 0.0182(3) Uani 1 1 d . .
O1 O 0.46922(11) 0.64851(11) 0.38100(8) 0.0274(3) Uani 1 1 d . .
C1 C 0.24254(14) 0.62671(14) 0.47784(10) 0.0199(3) Uani 1 1 d . .
C2 C 0.15272(14) 0.57986(15) 0.42021(11) 0.0233(4) Uani 1 1 d . .
C3 C 0.08158(16) 0.64761(18) 0.39932(12) 0.0311(4) Uani 1 1 d . .
H3 H 0.0213 0.6169 0.3607 0.037 Uiso 1 1 calc R U
C4 C 0.09648(17) 0.75787(18) 0.43326(13) 0.0354(5) Uani 1 1 d . .
H4 H 0.0472 0.8025 0.4181 0.042 Uiso 1 1 calc R U
C5 C 0.18345(17) 0.80239(17) 0.48929(13) 0.0321(4) Uani 1 1 d . .
H5 H 0.1930 0.8781 0.5129 0.039 Uiso 1 1 calc R U
C6 C 0.25778(15) 0.73989(15) 0.51239(11) 0.0228(4) Uani 1 1 d . .
C7 C 0.12608(16) 0.45848(16) 0.37985(11) 0.0276(4) Uani 1 1 d . .
H7 H 0.1917 0.4246 0.3915 0.033 Uiso 1 1 calc R U
C8 C 0.10491(18) 0.4464(2) 0.29277(12) 0.0400(5) Uani 1 1 d . .
H8A H 0.0330 0.4663 0.2799 0.060 Uiso 1 1 calc R U
H8B H 0.1021 0.3690 0.2692 0.060 Uiso 1 1 calc R U
H8C H 0.1662 0.4961 0.2737 0.060 Uiso 1 1 calc R U
C9 C 0.02120(18) 0.39191(19) 0.40886(14) 0.0398(5) Uani 1 1 d . .
H9A H 0.0373 0.3879 0.4627 0.060 Uiso 1 1 calc R U
H9B H 0.0013 0.3163 0.3790 0.060 Uiso 1 1 calc R U
H9C H -0.0419 0.4291 0.4034 0.060 Uiso 1 1 calc R U
C10 C 0.34878(16) 0.79226(15) 0.57709(11) 0.0267(4) Uani 1 1 d . .
H10 H 0.4142 0.7559 0.5681 0.032 Uiso 1 1 calc R U
C11 C 0.3070(2) 0.7668(2) 0.65225(13) 0.0452(6) Uani 1 1 d . .
H11A H 0.2438 0.8028 0.6635 0.068 Uiso 1 1 calc R U
H11B H 0.3683 0.7953 0.6931 0.068 Uiso 1 1 calc R U
H11C H 0.2820 0.6860 0.6488 0.068 Uiso 1 1 calc R U
C12 C 0.39234(19) 0.91800(17) 0.58162(14) 0.0385(5) Uani 1 1 d . .
H12A H 0.4133 0.9333 0.5315 0.058 Uiso 1 1 calc R U
H12B H 0.4585 0.9438 0.6189 0.058 Uiso 1 1 calc R U
H12C H 0.3330 0.9573 0.5973 0.058 Uiso 1 1 calc R U
C13 C 0.27114(14) 0.46767(14) 0.52440(10) 0.0195(3) Uani 1 1 d . .
H13 H 0.1943 0.4574 0.5349 0.023 Uiso 1 1 calc R U
C14 C 0.26569(13) 0.29827(14) 0.56728(10) 0.0202(3) Uani 1 1 d . .
C15 C 0.21755(14) 0.19502(15) 0.52055(11) 0.0232(4) Uani 1 1 d . .
C16 C 0.16235(16) 0.10810(15) 0.55496(12) 0.0284(4) Uani 1 1 d . .
H16 H 0.1295 0.0381 0.5241 0.034 Uiso 1 1 calc R U
C17 C 0.15444(16) 0.12155(17) 0.63239(13) 0.0323(4) Uani 1 1 d . .
H17 H 0.1177 0.0609 0.6546 0.039 Uiso 1 1 calc R U
C18 C 0.19999(16) 0.22335(17) 0.67767(12) 0.0303(4) Uani 1 1 d . .
H18 H 0.1928 0.2325 0.7309 0.036 Uiso 1 1 calc R U
C19 C 0.25668(15) 0.31340(15) 0.64656(11) 0.0235(4) Uani 1 1 d . .
C20 C 0.30532(15) 0.42351(16) 0.69961(11) 0.0258(4) Uani 1 1 d . .
H20 H 0.3625 0.4698 0.6730 0.031 Uiso 1 1 calc R U
C21 C 0.21274(17) 0.48765(18) 0.71897(13) 0.0343(5) Uani 1 1 d . .
H21A H 0.1786 0.5039 0.6720 0.051 Uiso 1 1 calc R U
H21B H 0.2456 0.5578 0.7535 0.051 Uiso 1 1 calc R U
H21C H 0.1548 0.4424 0.7437 0.051 Uiso 1 1 calc R U
C22 C 0.36351(18) 0.4061(2) 0.77414(12) 0.0360(5) Uani 1 1 d . .
H22A H 0.4075 0.4778 0.8016 0.054 Uiso 1 1 calc R U
H22B H 0.4138 0.3544 0.7625 0.054 Uiso 1 1 calc R U
H22C H 0.3063 0.3748 0.8059 0.054 Uiso 1 1 calc R U
C23 C 0.22276(16) 0.17535(16) 0.43496(11) 0.0276(4) Uani 1 1 d . .
H23 H 0.2480 0.2494 0.4190 0.033 Uiso 1 1 calc R U
C24 C 0.30849(19) 0.10444(18) 0.41236(14) 0.0391(5) Uani 1 1 d . .
H24A H 0.3823 0.1404 0.4396 0.059 Uiso 1 1 calc R U
H24B H 0.3142 0.0972 0.3573 0.059 Uiso 1 1 calc R U
H24C H 0.2839 0.0303 0.4257 0.059 Uiso 1 1 calc R U
C25 C 0.10677(19) 0.1200(2) 0.39259(14) 0.0452(6) Uani 1 1 d . .
H25A H 0.0874 0.0416 0.3989 0.068 Uiso 1 1 calc R U
H25B H 0.1090 0.1242 0.3383 0.068 Uiso 1 1 calc R U
H25C H 0.0498 0.1588 0.4135 0.068 Uiso 1 1 calc R U
C26 C 0.54208(15) 0.63390(15) 0.61041(11) 0.0240(4) Uani 1 1 d . .
C27 C 0.56633(16) 0.67129(16) 0.67790(11) 0.0284(4) Uani 1 1 d . .
C28 C 0.59526(17) 0.71980(16) 0.75695(11) 0.0292(4) Uani 1 1 d . .
C29 C 0.5135(2) 0.71618(19) 0.80911(13) 0.0394(5) Uani 1 1 d . .
H29 H 0.4377 0.6796 0.7922 0.047 Uiso 1 1 calc R U
C30 C 0.5412(2) 0.7649(2) 0.88478(14) 0.0485(6) Uani 1 1 d . .
H30 H 0.4843 0.7615 0.9192 0.058 Uiso 1 1 calc R U
C31 C 0.6504(3) 0.8182(2) 0.91062(14) 0.0523(7) Uani 1 1 d . .
H31 H 0.6691 0.8510 0.9628 0.063 Uiso 1 1 calc R U
C32 C 0.7326(2) 0.8236(2) 0.86023(15) 0.0510(6) Uani 1 1 d . .
H32 H 0.8080 0.8611 0.8777 0.061 Uiso 1 1 calc R U
C33 C 0.7057(2) 0.7746(2) 0.78426(13) 0.0415(5) Uani 1 1 d . .
H33 H 0.7632 0.7784 0.7503 0.050 Uiso 1 1 calc R U
C34 C 0.48524(18) 0.76880(17) 0.38494(13) 0.0354(5) Uani 1 1 d . .
H34A H 0.5575 0.7993 0.3653 0.042 Uiso 1 1 calc R U
H34B H 0.4853 0.8065 0.4381 0.042 Uiso 1 1 calc R U
C35 C 0.3873(3) 0.7846(2) 0.33596(17) 0.0591(7) Uani 1 1 d . .
H35A H 0.3232 0.7932 0.3665 0.071 Uiso 1 1 calc R U
H35B H 0.4090 0.8514 0.3119 0.071 Uiso 1 1 calc R U
C36 C 0.3570(2) 0.6827(2) 0.27767(16) 0.0533(7) Uani 1 1 d . .
H36A H 0.3989 0.6920 0.2323 0.064 Uiso 1 1 calc R U
H36B H 0.2751 0.6647 0.2616 0.064 Uiso 1 1 calc R U
C37 C 0.38975(17) 0.59166(18) 0.31604(12) 0.0328(4) Uani 1 1 d . .
H37A H 0.3225 0.5457 0.3331 0.039 Uiso 1 1 calc R U
H37B H 0.4253 0.5425 0.2804 0.039 Uiso 1 1 calc R U
C100 C 0.7486(4) 0.5409(3) 0.9132(2) 0.0842(11) Uani 1 1 d . .
H100 H 0.7451 0.5783 0.8709 0.101 Uiso 1 1 calc R U
C101 C 0.6676(3) 0.5398(3) 0.9618(2) 0.0808(10) Uani 1 1 d . .
H101 H 0.6075 0.5762 0.9534 0.097 Uiso 1 1 calc R U
C102 C 0.6716(3) 0.4871(3) 1.0224(2) 0.0843(11) Uani 1 1 d . .
H102 H 0.6144 0.4863 1.0566 0.101 Uiso 1 1 calc R U
C103 C 0.7589(4) 0.4346(3) 1.0344(2) 0.0915(14) Uani 1 1 d . .
H103 H 0.7628 0.3977 1.0770 0.110 Uiso 1 1 calc R U
C104 C 0.8411(3) 0.4363(3) 0.9833(3) 0.0862(11) Uani 1 1 d . .
H104 H 0.9017 0.4000 0.9903 0.103 Uiso 1 1 calc R U
C105 C 0.8338(4) 0.4901(3) 0.9238(2) 0.0853(11) Uani 1 1 d . .
H105 H 0.8901 0.4920 0.8889 0.102 Uiso 1 1 calc R U
C106 C 0.7644(3) 0.1672(3) 0.1344(2) 0.0667(8) Uani 1 1 d . .
H106 H 0.7016 0.1647 0.1639 0.080 Uiso 1 1 calc R U
C107 C 0.8680(3) 0.2269(3) 0.16540(17) 0.0642(8) Uani 1 1 d . .
H107 H 0.8773 0.2664 0.2163 0.077 Uiso 1 1 calc R U
C108 C 0.9578(3) 0.2300(3) 0.12341(19) 0.0730(9) Uani 1 1 d . .
H108 H 1.0300 0.2720 0.1451 0.088 Uiso 1 1 calc R U
C109 C 0.9456(3) 0.1736(3) 0.05044(19) 0.0775(10) Uani 1 1 d . .
H109 H 1.0091 0.1756 0.0216 0.093 Uiso 1 1 calc R U
C110 C 0.8416(4) 0.1141(3) 0.01894(18) 0.0804(11) Uani 1 1 d . .
H110 H 0.8324 0.0751 -0.0320 0.096 Uiso 1 1 calc R U
C111 C 0.7502(3) 0.1110(3) 0.0615(2) 0.0778(10) Uani 1 1 d . .
H111 H 0.6777 0.0698 0.0400 0.093 Uiso 1 1 calc R U
C112 C 0.5942(4) 0.1845(3) 0.8975(2) 0.0941(14) Uani 1 1 d . .
H112 H 0.6560 0.2294 0.9308 0.113 Uiso 1 1 calc R U
C113 C 0.6060(3) 0.0887(3) 0.8522(2) 0.0798(10) Uani 1 1 d . .
H113 H 0.6764 0.0667 0.8542 0.096 Uiso 1 1 calc R U
C114 C 0.5195(4) 0.0262(3) 0.8053(2) 0.0788(10) Uani 1 1 d . .
H114 H 0.5282 -0.0410 0.7749 0.095 Uiso 1 1 calc R U
C115 C 0.4213(3) 0.0567(3) 0.8007(2) 0.0870(12) Uani 1 1 d . .
H115 H 0.3614 0.0124 0.7656 0.104 Uiso 1 1 calc R U
C116 C 0.4051(3) 0.1499(4) 0.8451(3) 0.0856(12) Uani 1 1 d . .
H116 H 0.3337 0.1698 0.8420 0.103 Uiso 1 1 calc R U
C117 C 0.4914(5) 0.2150(3) 0.8943(2) 0.0936(14) Uani 1 1 d . .
H117 H 0.4809 0.2805 0.9259 0.112 Uiso 1 1 calc R U
C118 C 0.9576(4) 0.7124(3) 0.1406(3) 0.0870(12) Uani 1 1 d . .
H118 H 0.9409 0.6339 0.1239 0.104 Uiso 1 1 calc R U
C119 C 1.0479(4) 0.7614(5) 0.1923(3) 0.0998(14) Uani 1 1 d . .
H119 H 1.0936 0.7170 0.2123 0.120 Uiso 1 1 calc R U
C120 C 1.0722(3) 0.8742(5) 0.2154(2) 0.1008(15) Uani 1 1 d . .
H120 H 1.1353 0.9089 0.2510 0.121 Uiso 1 1 calc R U
C121 C 1.0060(4) 0.9359(3) 0.1871(3) 0.0901(12) Uani 1 1 d . .
H121 H 1.0226 1.0145 0.2033 0.108 Uiso 1 1 calc R U
C122 C 0.9167(4) 0.8878(4) 0.1363(2) 0.0857(12) Uani 1 1 d . .
H122 H 0.8708 0.9321 0.1165 0.103 Uiso 1 1 calc R U
C123 C 0.8929(3) 0.7753(4) 0.11347(19) 0.0845(12) Uani 1 1 d . .
H123 H 0.8296 0.7410 0.0779 0.101 Uiso 1 1 calc R U
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_3
C26 Mo1 Mo1 87.94(5) . 2_666
C26 Mo1 N2 93.75(6) . 2_666
Mo1 Mo1 N2 92.41(4) 2_666 2_666
C26 Mo1 N1 93.79(6) . .
Mo1 Mo1 N1 92.40(4) 2_666 .
N2 Mo1 N1 171.19(5) 2_666 .
C26 Mo1 O1 142.88(6) . .
Mo1 Mo1 O1 129.16(4) 2_666 .
N2 Mo1 O1 84.57(5) 2_666 .
N1 Mo1 O1 86.68(5) . .
C13 N1 C1 115.24(14) . .
C13 N1 Mo1 114.95(11) . .
C1 N1 Mo1 129.49(11) . .
C13 N2 C14 115.56(14) . .
C13 N2 Mo1 116.77(11) . 2_666
C14 N2 Mo1 127.37(11) . 2_666
C37 O1 C34 109.54(15) . .
C37 O1 Mo1 126.44(11) . .
C34 O1 Mo1 117.94(12) . .
C6 C1 C2 119.50(16) . .
C6 C1 N1 119.65(15) . .
C2 C1 N1 120.84(15) . .
C3 C2 C1 118.59(17) . .
C3 C2 C7 116.93(17) . .
C1 C2 C7 124.46(16) . .
C4 C3 C2 121.77(19) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 119.22(18) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.96(19) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 118.96(17) . .
C5 C6 C10 119.43(17) . .
C1 C6 C10 121.51(16) . .
C2 C7 C8 112.96(17) . .
C2 C7 C9 110.70(17) . .
C8 C7 C9 107.95(17) . .
C2 C7 H7 108.4 . .
C8 C7 H7 108.4 . .
C9 C7 H7 108.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 109.96(17) . .
C6 C10 C12 113.95(17) . .
C11 C10 C12 110.71(18) . .
C6 C10 H10 107.3 . .
C11 C10 H10 107.3 . .
C12 C10 H10 107.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 N1 122.43(15) . .
N2 C13 H13 118.8 . .
N1 C13 H13 118.8 . .
C19 C14 C15 120.54(16) . .
C19 C14 N2 119.75(15) . .
C15 C14 N2 119.70(16) . .
C16 C15 C14 118.32(18) . .
C16 C15 C23 119.13(17) . .
C14 C15 C23 122.55(16) . .
C17 C16 C15 121.59(18) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 119.85(18) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 121.19(19) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 118.50(17) . .
C18 C19 C20 118.66(17) . .
C14 C19 C20 122.84(16) . .
C19 C20 C21 110.75(16) . .
C19 C20 C22 111.90(17) . .
C21 C20 C22 108.76(17) . .
C19 C20 H20 108.4 . .
C21 C20 H20 108.4 . .
C22 C20 H20 108.4 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 C24 110.92(17) . .
C15 C23 C25 111.63(17) . .
C24 C23 C25 109.97(18) . .
C15 C23 H23 108.1 . .
C24 C23 H23 108.1 . .
C25 C23 H23 108.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 Mo1 175.19(17) . .
C26 C27 C28 177.7(2) . .
C33 C28 C29 117.47(19) . .
C33 C28 C27 121.2(2) . .
C29 C28 C27 121.29(19) . .
C30 C29 C28 121.2(2) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C31 C30 C29 120.5(2) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 119.5(2) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C33 120.3(2) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 121.0(2) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
O1 C34 C35 105.12(18) . .
O1 C34 H34A 110.7 . .
C35 C34 H34A 110.7 . .
O1 C34 H34B 110.7 . .
C35 C34 H34B 110.7 . .
H34A C34 H34B 108.8 . .
C36 C35 C34 105.1(2) . .
C36 C35 H35A 110.7 . .
C34 C35 H35A 110.7 . .
C36 C35 H35B 110.7 . .
C34 C35 H35B 110.7 . .
H35A C35 H35B 108.8 . .
C35 C36 C37 105.1(2) . .
C35 C36 H36A 110.7 . .
C37 C36 H36A 110.7 . .
C35 C36 H36B 110.7 . .
C37 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
O1 C37 C36 106.02(18) . .
O1 C37 H37A 110.5 . .
C36 C37 H37A 110.5 . .
O1 C37 H37B 110.5 . .
C36 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
C105 C100 C101 120.9(4) . .
C105 C100 H100 119.5 . .
C101 C100 H100 119.5 . .
C100 C101 C102 120.2(4) . .
C100 C101 H101 119.9 . .
C102 C101 H101 119.9 . .
C101 C102 C103 119.7(4) . .
C101 C102 H102 120.1 . .
C103 C102 H102 120.1 . .
C102 C103 C104 119.1(3) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 119.2(4) . .
C105 C104 H104 120.4 . .
C103 C104 H104 120.4 . .
C100 C105 C104 121.0(4) . .
C100 C105 H105 119.5 . .
C104 C105 H105 119.5 . .
C111 C106 C107 120.5(3) . .
C111 C106 H106 119.8 . .
C107 C106 H106 119.8 . .
C106 C107 C108 119.8(3) . .
C106 C107 H107 120.1 . .
C108 C107 H107 120.1 . .
C107 C108 C109 120.6(3) . .
C107 C108 H108 119.7 . .
C109 C108 H108 119.7 . .
C108 C109 C110 119.7(3) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
C109 C110 C111 119.7(3) . .
C109 C110 H110 120.1 . .
C111 C110 H110 120.1 . .
C106 C111 C110 119.7(3) . .
C106 C111 H111 120.2 . .
C110 C111 H111 120.2 . .
C113 C112 C117 119.1(4) . .
C113 C112 H112 120.4 . .
C117 C112 H112 120.4 . .
C114 C113 C112 120.4(4) . .
C114 C113 H113 119.8 . .
C112 C113 H113 119.8 . .
C113 C114 C115 120.7(4) . .
C113 C114 H114 119.7 . .
C115 C114 H114 119.7 . .
C114 C115 C116 121.1(4) . .
C114 C115 H115 119.5 . .
C116 C115 H115 119.5 . .
C115 C116 C117 119.7(4) . .
C115 C116 H116 120.1 . .
C117 C116 H116 120.1 . .
C116 C117 C112 119.0(4) . .
C116 C117 H117 120.5 . .
C112 C117 H117 120.5 . .
C123 C118 C119 119.7(4) . .
C123 C118 H118 120.1 . .
C119 C118 H118 120.1 . .
C120 C119 C118 119.8(4) . .
C120 C119 H119 120.1 . .
C118 C119 H119 120.1 . .
C121 C120 C119 119.4(4) . .
C121 C120 H120 120.3 . .
C119 C120 H120 120.3 . .
C122 C121 C120 120.9(4) . .
C122 C121 H121 119.6 . .
C120 C121 H121 119.6 . .
C121 C122 C123 119.5(4) . .
C121 C122 H122 120.3 . .
C123 C122 H122 120.3 . .
C118 C123 C122 120.7(4) . .
C118 C123 H123 119.7 . .
C122 C123 H123 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C26 2.1102(19) .
Mo1 Mo1 2.1227(3) 2_666
Mo1 N2 2.1541(14) 2_666
Mo1 N1 2.1820(14) .
Mo1 O1 2.2941(13) .
N1 C13 1.330(2) .
N1 C1 1.440(2) .
N2 C13 1.319(2) .
N2 C14 1.446(2) .
N2 Mo1 2.1541(14) 2_666
O1 C37 1.453(2) .
O1 C34 1.458(2) .
C1 C6 1.415(2) .
C1 C2 1.419(2) .
C2 C3 1.397(3) .
C2 C7 1.527(3) .
C3 C4 1.379(3) .
C3 H3 0.9500 .
C4 C5 1.375(3) .
C4 H4 0.9500 .
C5 C6 1.390(3) .
C5 H5 0.9500 .
C6 C10 1.518(3) .
C7 C8 1.538(3) .
C7 C9 1.536(3) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.517(3) .
C10 C12 1.532(3) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13 0.9500 .
C14 C19 1.410(3) .
C14 C15 1.410(2) .
C15 C16 1.398(3) .
C15 C23 1.515(3) .
C16 C17 1.376(3) .
C16 H16 0.9500 .
C17 C18 1.379(3) .
C17 H17 0.9500 .
C18 C19 1.400(3) .
C18 H18 0.9500 .
C19 C20 1.523(3) .
C20 C21 1.531(3) .
C20 C22 1.536(3) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.528(3) .
C23 C25 1.534(3) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.216(3) .
C27 C28 1.437(3) .
C28 C33 1.398(3) .
C28 C29 1.398(3) .
C29 C30 1.382(3) .
C29 H29 0.9500 .
C30 C31 1.375(4) .
C30 H30 0.9500 .
C31 C32 1.381(4) .
C31 H31 0.9500 .
C32 C33 1.386(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.499(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.474(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.517(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C100 C105 1.337(5) .
C100 C101 1.348(5) .
C100 H100 0.9500 .
C101 C102 1.353(5) .
C101 H101 0.9500 .
C102 C103 1.377(6) .
C102 H102 0.9500 .
C103 C104 1.390(6) .
C103 H103 0.9500 .
C104 C105 1.348(5) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C111 1.360(5) .
C106 C107 1.361(4) .
C106 H106 0.9500 .
C107 C108 1.357(4) .
C107 H107 0.9500 .
C108 C109 1.362(4) .
C108 H108 0.9500 .
C109 C110 1.367(5) .
C109 H109 0.9500 .
C110 C111 1.378(5) .
C110 H110 0.9500 .
C111 H111 0.9500 .
C112 C113 1.368(5) .
C112 C117 1.378(6) .
C112 H112 0.9500 .
C113 C114 1.332(5) .
C113 H113 0.9500 .
C114 C115 1.325(5) .
C114 H114 0.9500 .
C115 C116 1.354(6) .
C115 H115 0.9500 .
C116 C117 1.360(6) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 C123 1.337(6) .
C118 C119 1.365(6) .
C118 H118 0.9500 .
C119 C120 1.363(6) .
C119 H119 0.9500 .
C120 C121 1.347(6) .
C120 H120 0.9500 .
C121 C122 1.346(6) .
C121 H121 0.9500 .
C122 C123 1.359(6) .
C122 H122 0.9500 .
C123 H123 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C13 N1 C1 C6 124.45(18) .
Mo1 N1 C1 C6 -62.4(2) .
C13 N1 C1 C2 -56.4(2) .
Mo1 N1 C1 C2 116.67(16) .
C6 C1 C2 C3 -0.1(3) .
N1 C1 C2 C3 -179.17(16) .
C6 C1 C2 C7 -178.70(17) .
N1 C1 C2 C7 2.2(3) .
C1 C2 C3 C4 -0.1(3) .
C7 C2 C3 C4 178.63(19) .
C2 C3 C4 C5 -0.2(3) .
C3 C4 C5 C6 0.6(3) .
C4 C5 C6 C1 -0.8(3) .
C4 C5 C6 C10 -177.18(19) .
C2 C1 C6 C5 0.5(3) .
N1 C1 C6 C5 179.63(17) .
C2 C1 C6 C10 176.80(16) .
N1 C1 C6 C10 -4.1(3) .
C3 C2 C7 C8 47.8(2) .
C1 C2 C7 C8 -133.52(19) .
C3 C2 C7 C9 -73.4(2) .
C1 C2 C7 C9 105.3(2) .
C5 C6 C10 C11 92.9(2) .
C1 C6 C10 C11 -83.3(2) .
C5 C6 C10 C12 -32.0(3) .
C1 C6 C10 C12 151.71(18) .
C14 N2 C13 N1 173.78(16) .
Mo1 N2 C13 N1 -0.5(2) 2_666
C1 N1 C13 N2 167.16(15) .
Mo1 N1 C13 N2 -7.0(2) .
C13 N2 C14 C19 -77.8(2) .
Mo1 N2 C14 C19 95.71(17) 2_666
C13 N2 C14 C15 103.07(19) .
Mo1 N2 C14 C15 -83.41(18) 2_666
C19 C14 C15 C16 -0.9(2) .
N2 C14 C15 C16 178.23(15) .
C19 C14 C15 C23 178.66(16) .
N2 C14 C15 C23 -2.2(2) .
C14 C15 C16 C17 0.0(3) .
C23 C15 C16 C17 -179.57(17) .
C15 C16 C17 C18 1.1(3) .
C16 C17 C18 C19 -1.4(3) .
C17 C18 C19 C14 0.5(3) .
C17 C18 C19 C20 -179.85(17) .
C15 C14 C19 C18 0.6(3) .
N2 C14 C19 C18 -178.46(16) .
C15 C14 C19 C20 -179.00(16) .
N2 C14 C19 C20 1.9(2) .
C18 C19 C20 C21 -79.0(2) .
C14 C19 C20 C21 100.7(2) .
C18 C19 C20 C22 42.6(2) .
C14 C19 C20 C22 -137.80(18) .
C16 C15 C23 C24 -75.1(2) .
C14 C15 C23 C24 105.4(2) .
C16 C15 C23 C25 47.9(2) .
C14 C15 C23 C25 -131.60(19) .
C33 C28 C29 C30 -0.1(3) .
C27 C28 C29 C30 -178.7(2) .
C28 C29 C30 C31 -0.1(4) .
C29 C30 C31 C32 0.5(4) .
C30 C31 C32 C33 -0.7(4) .
C31 C32 C33 C28 0.5(4) .
C29 C28 C33 C32 -0.1(3) .
C27 C28 C33 C32 178.4(2) .
C37 O1 C34 C35 17.3(2) .
Mo1 O1 C34 C35 -137.08(17) .
O1 C34 C35 C36 -29.0(3) .
C34 C35 C36 C37 29.4(3) .
C34 O1 C37 C36 0.9(2) .
Mo1 O1 C37 C36 152.51(15) .
C35 C36 C37 O1 -19.0(3) .
C105 C100 C101 C102 0.1(6) .
C100 C101 C102 C103 0.1(6) .
C101 C102 C103 C104 -0.4(6) .
C102 C103 C104 C105 0.6(6) .
C101 C100 C105 C104 0.1(6) .
C103 C104 C105 C100 -0.4(6) .
C111 C106 C107 C108 -0.3(5) .
C106 C107 C108 C109 -0.2(6) .
C107 C108 C109 C110 0.6(6) .
C108 C109 C110 C111 -0.5(6) .
C107 C106 C111 C110 0.4(5) .
C109 C110 C111 C106 0.0(6) .
C117 C112 C113 C114 0.3(6) .
C112 C113 C114 C115 1.3(6) .
C113 C114 C115 C116 -2.3(6) .
C114 C115 C116 C117 1.5(6) .
C115 C116 C117 C112 0.2(6) .
C113 C112 C117 C116 -1.1(6) .
C123 C118 C119 C120 -0.8(6) .
C118 C119 C120 C121 0.6(7) .
C119 C120 C121 C122 -0.3(6) .
C120 C121 C122 C123 0.3(6) .
C119 C118 C123 C122 0.7(6) .
C121 C122 C123 C118 -0.5(5) .
