#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072181.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_4072181
loop_
_publ_author_name
'Lokare, Kapil S.'
'Staples, Richard J.'
'Odom, Aaron L.'
_publ_section_title
;
 Synthesis, Properties, and Structure of Tethered Molybdenum Alkylidenes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5130
_journal_paper_doi               10.1021/om800650v
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C36 H60 Mo N2 * 0.5(C5H12)'
_chemical_formula_sum            'C38.5 H66 Mo N2'
_chemical_formula_weight         652.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                94.018(5)
_cell_angle_beta                 105.146(5)
_cell_angle_gamma                107.555(5)
_cell_formula_units_Z            2
_cell_length_a                   9.820(3)
_cell_length_b                   14.543(4)
_cell_length_c                   15.017(4)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      3.47
_cell_volume                     1947.7(10)
_computing_cell_refinement       'APEX2 (BRUKER, V2.1-0, 2006)'
_computing_data_collection       'COSMO (BRUKER, V2.0, 2006)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7302
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0702
_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)+(0.0980P)²+1.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                4931
_reflns_number_total             6837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800650v_si_002.cif
_cod_data_source_block           07003t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1947.8(10)
_cod_original_sg_symbol_Hall     '-1 P '
_cod_original_formula_sum        'C38.50 H66 Mo N2'
_cod_database_code               4072181
#BEGIN Tags that were not found in dictionaries:
_contact_crystallographer_name   'Richard Staples'
_contact_crystallographer_email  xraystaples@chemistry.msu.com
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo Mo 0.52899(5) 0.67936(3) 0.78737(3) 0.0530(2) Uani 1 1 d .
N1 N 0.4627(5) 0.6931(3) 0.8836(3) 0.0540(11) Uani 1 1 d .
N2 N 0.4220(5) 0.7034(3) 0.6848(3) 0.0570(12) Uani 1 1 d .
C1 C 0.7461(6) 0.7874(4) 0.8277(4) 0.0586(14) Uani 1 1 d .
H1A H 0.7370 0.8473 0.8573 0.070 Uiso 1 1 calc R
H1B H 0.8106 0.7646 0.8773 0.070 Uiso 1 1 calc R
C2 C 0.8322(7) 0.8182(4) 0.7577(4) 0.0615(15) Uani 1 1 d .
C3 C 0.7613(8) 0.8768(5) 0.6922(5) 0.085(2) Uani 1 1 d .
H3A H 0.8141 0.8918 0.6451 0.127 Uiso 1 1 calc R
H3B H 0.7681 0.9378 0.7280 0.127 Uiso 1 1 calc R
H3C H 0.6560 0.8387 0.6612 0.127 Uiso 1 1 calc R
C4 C 0.8362(8) 0.7279(5) 0.7005(5) 0.0791(19) Uani 1 1 d .
H4A H 0.7350 0.6903 0.6606 0.119 Uiso 1 1 calc R
H4B H 0.8741 0.6871 0.7429 0.119 Uiso 1 1 calc R
H4C H 0.9021 0.7487 0.6614 0.119 Uiso 1 1 calc R
C5 C 0.9950(7) 0.8821(5) 0.8116(5) 0.0758(18) Uani 1 1 d .
H5A H 1.0506 0.9033 0.7670 0.114 Uiso 1 1 calc R
H5B H 1.0431 0.8438 0.8523 0.114 Uiso 1 1 calc R
H5C H 0.9945 0.9394 0.8497 0.114 Uiso 1 1 calc R
C6 C 0.5133(7) 0.5306(4) 0.7531(4) 0.0589(14) Uani 1 1 d .
H6A H 0.4086 0.4945 0.7158 0.071 Uiso 1 1 calc R
H6B H 0.5760 0.5296 0.7112 0.071 Uiso 1 1 calc R
C7 C 0.5559(7) 0.4717(4) 0.8295(4) 0.0591(14) Uani 1 1 d .
C8 C 0.4309(7) 0.4356(5) 0.8734(4) 0.0702(17) Uani 1 1 d .
H8A H 0.3403 0.3935 0.8254 0.105 Uiso 1 1 calc R
H8B H 0.4110 0.4917 0.9006 0.105 Uiso 1 1 calc R
H8C H 0.4605 0.3984 0.9225 0.105 Uiso 1 1 calc R
C9 C 0.6980(8) 0.5343(5) 0.9071(5) 0.0779(19) Uani 1 1 d .
H9A H 0.6788 0.5892 0.9370 0.117 Uiso 1 1 calc R
H9B H 0.7798 0.5593 0.8799 0.117 Uiso 1 1 calc R
H9C H 0.7259 0.4942 0.9538 0.117 Uiso 1 1 calc R
C10 C 0.5871(8) 0.3841(5) 0.7858(5) 0.0760(18) Uani 1 1 d .
H10A H 0.6131 0.3450 0.8340 0.114 Uiso 1 1 calc R
H10B H 0.6704 0.4079 0.7597 0.114 Uiso 1 1 calc R
H10C H 0.4976 0.3436 0.7360 0.114 Uiso 1 1 calc R
C11 C 0.3742(6) 0.7157(4) 0.9354(4) 0.0522(13) Uani 1 1 d .
C12 C 0.2200(7) 0.6670(5) 0.9070(4) 0.0656(16) Uani 1 1 d .
C13 C 0.1365(7) 0.6901(5) 0.9610(5) 0.0734(18) Uani 1 1 d .
H13 H 0.0315 0.6575 0.9417 0.088 Uiso 1 1 calc R
C14 C 0.1997(8) 0.7592(5) 1.0422(5) 0.0753(19) Uani 1 1 d D
C15 C 0.3505(8) 0.8065(4) 1.0672(4) 0.0642(16) Uani 1 1 d .
H15 H 0.3948 0.8558 1.1210 0.077 Uiso 1 1 calc R
C16 C 0.4425(6) 0.7859(4) 1.0174(4) 0.0544(13) Uani 1 1 d .
C17 C 0.1454(7) 0.5938(6) 0.8174(5) 0.084(2) Uani 1 1 d .
H17A H 0.0440 0.5554 0.8164 0.125 Uiso 1 1 calc R
H17B H 0.2035 0.5501 0.8141 0.125 Uiso 1 1 calc R
H17C H 0.1405 0.6286 0.7637 0.125 Uiso 1 1 calc R
C18 C 0.0969(13) 0.7730(4) 1.0880(6) 0.138(3) Uani 1 1 d DU
H18 H 0.0026 0.7518 1.0346 0.165 Uiso 1 1 calc R
C19 C 0.1069(14) 0.8769(5) 1.1203(8) 0.158(4) Uani 1 1 d DU
H19A H 0.1907 0.9050 1.1775 0.237 Uiso 1 1 calc R
H19B H 0.0136 0.8763 1.1329 0.237 Uiso 1 1 calc R
H19C H 0.1229 0.9164 1.0714 0.237 Uiso 1 1 calc R
C20 C 0.0513(13) 0.7034(6) 1.1541(8) 0.143(3) Uani 1 1 d DU
H20A H 0.0113 0.6361 1.1209 0.215 Uiso 1 1 calc R
H20B H -0.0256 0.7187 1.1768 0.215 Uiso 1 1 calc R
H20C H 0.1387 0.7107 1.2072 0.215 Uiso 1 1 calc R
C21 C 0.6104(7) 0.8389(4) 1.0476(4) 0.0611(15) Uani 1 1 d .
H21 H 0.6562 0.7970 1.0182 0.073 Uiso 1 1 calc R
C22 C 0.6483(8) 0.9345(5) 1.0126(5) 0.0801(19) Uani 1 1 d .
H22A H 0.6003 0.9240 0.9450 0.120 Uiso 1 1 calc R
H22B H 0.7569 0.9625 1.0257 0.120 Uiso 1 1 calc R
H22C H 0.6124 0.9795 1.0440 0.120 Uiso 1 1 calc R
C23 C 0.6811(8) 0.8532(5) 1.1538(5) 0.0791(19) Uani 1 1 d .
H23A H 0.7898 0.8834 1.1691 0.119 Uiso 1 1 calc R
H23B H 0.6577 0.7897 1.1750 0.119 Uiso 1 1 calc R
H23C H 0.6410 0.8957 1.1850 0.119 Uiso 1 1 calc R
C24 C 0.3081(6) 0.7286(4) 0.6234(4) 0.0559(13) Uani 1 1 d .
C25 C 0.2734(7) 0.8097(4) 0.6508(4) 0.0614(15) Uani 1 1 d .
C26 C 0.1678(7) 0.8333(5) 0.5927(4) 0.0783(19) Uani 1 1 d D
H26 H 0.1442 0.8885 0.6125 0.094 Uiso 1 1 calc R
C27 C 0.0862(6) 0.7783(5) 0.4999(5) 0.085(2) Uani 1 1 d D
C28 C 0.1228(7) 0.7009(5) 0.4752(5) 0.085(2) Uani 1 1 d D
H28 H 0.0704 0.6635 0.4148 0.102 Uiso 1 1 calc R
C29 C 0.2356(7) 0.6710(5) 0.5340(4) 0.0676(16) Uani 1 1 d .
C30 C 0.3516(8) 0.8707(5) 0.7452(5) 0.0754(18) Uani 1 1 d .
H30A H 0.3262 0.9309 0.7471 0.113 Uiso 1 1 calc R
H30B H 0.4600 0.8873 0.7577 0.113 Uiso 1 1 calc R
H30C H 0.3200 0.8341 0.7928 0.113 Uiso 1 1 calc R
C31 C -0.0402(6) 0.8111(5) 0.4460(5) 0.163(4) Uani 1 1 d DU
H31A H -0.0634 0.8495 0.4944 0.196 Uiso 1 1 calc R
C32 C -0.1843(7) 0.7269(7) 0.3996(8) 0.184(5) Uani 1 1 d DU
H32A H -0.2578 0.7276 0.4327 0.275 Uiso 1 1 calc R
H32B H -0.1642 0.6649 0.4018 0.275 Uiso 1 1 calc R
H32C H -0.2239 0.7338 0.3343 0.275 Uiso 1 1 calc R
C33 C 0.0070(10) 0.8823(7) 0.3816(8) 0.174(5) Uani 1 1 d DU
H33A H 0.1028 0.8814 0.3741 0.262 Uiso 1 1 calc R
H33B H 0.0177 0.9484 0.4087 0.262 Uiso 1 1 calc R
H33C H -0.0692 0.8632 0.3204 0.262 Uiso 1 1 calc R
C34 C 0.2826(9) 0.5861(5) 0.5056(5) 0.0782(19) Uani 1 1 d .
H34 H 0.3048 0.5536 0.5616 0.094 Uiso 1 1 calc R
C35 C 0.1615(11) 0.5080(6) 0.4266(6) 0.114(3) Uani 1 1 d .
H35A H 0.0738 0.4791 0.4475 0.172 Uiso 1 1 calc R
H35B H 0.2010 0.4568 0.4103 0.172 Uiso 1 1 calc R
H35C H 0.1328 0.5383 0.3716 0.172 Uiso 1 1 calc R
C36 C 0.4262(10) 0.6227(7) 0.4783(6) 0.104(3) Uani 1 1 d .
H36A H 0.4086 0.6558 0.4240 0.156 Uiso 1 1 calc R
H36B H 0.4574 0.5672 0.4628 0.156 Uiso 1 1 calc R
H36C H 0.5048 0.6686 0.5308 0.156 Uiso 1 1 calc R
C1S C 0.537(3) 1.0543(17) 0.5858(18) 0.119(7) Uani 0.50 1 d P
H1SA H 0.6437 1.0796 0.6000 0.143 Uiso 0.50 1 d PR
H1SB H 0.5189 1.0040 0.6237 0.143 Uiso 0.50 1 d PR
C2S C 0.5000 1.0000 0.5000 0.132(5) Uani 1 2 d S
H2SA H 0.3930 0.9743 0.4843 0.159 Uiso 0.50 1 d PR
H2SB H 0.5199 1.0491 0.4612 0.159 Uiso 0.50 1 d PR
C3S C 0.532(4) 0.925(2) 0.4599(16) 0.153(12) Uani 0.50 1 d P
H3SA H 0.5104 0.8739 0.4968 0.183 Uiso 0.50 1 d PR
H3SB H 0.6392 0.9489 0.4748 0.183 Uiso 0.50 1 d PR
C4S C 0.4884(17) 0.8769(9) 0.3697(8) 0.160(5) Uani 1 1 d .
H4SA H 0.5361 0.8286 0.3664 0.240 Uiso 1 1 d R
H4SB H 0.3819 0.8455 0.3512 0.240 Uiso 1 1 d R
H4SC H 0.5140 0.9225 0.3286 0.240 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mo N1 113.5(2) . .
N2 Mo C1 108.3(2) . .
N1 Mo C1 103.7(2) . .
N2 Mo C6 103.9(2) . .
N1 Mo C6 110.2(2) . .
C1 Mo C6 117.6(2) . .
C11 N1 Mo 158.7(4) . .
C24 N2 Mo 160.0(4) . .
C2 C1 Mo 122.2(4) . .
C2 C1 H1A 106.8 . .
Mo C1 H1A 106.8 . .
C2 C1 H1B 106.8 . .
Mo C1 H1B 106.8 . .
H1A C1 H1B 106.6 . .
C3 C2 C1 110.9(5) . .
C3 C2 C4 109.4(6) . .
C1 C2 C4 110.2(5) . .
C3 C2 C5 108.9(5) . .
C1 C2 C5 109.0(5) . .
C4 C2 C5 108.4(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 Mo 120.9(4) . .
C7 C6 H6A 107.1 . .
Mo C6 H6A 107.1 . .
C7 C6 H6B 107.1 . .
Mo C6 H6B 107.1 . .
H6A C6 H6B 106.8 . .
C8 C7 C6 110.7(5) . .
C8 C7 C9 108.3(5) . .
C6 C7 C9 110.9(5) . .
C8 C7 C10 109.9(5) . .
C6 C7 C10 108.6(5) . .
C9 C7 C10 108.5(5) . .
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 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 N1 120.0(5) . .
C12 C11 C16 120.5(5) . .
N1 C11 C16 119.5(5) . .
C13 C12 C11 118.3(6) . .
C13 C12 C17 120.9(6) . .
C11 C12 C17 120.8(5) . .
C12 C13 C14 122.9(6) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 117.4(5) . .
C15 C14 C18 127.8(7) . .
C13 C14 C18 114.8(7) . .
C14 C15 C16 123.1(6) . .
C14 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C11 117.8(5) . .
C15 C16 C21 121.9(5) . .
C11 C16 C21 120.2(5) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 118.4(5) . .
C14 C18 C20 118.5(5) . .
C19 C18 C20 112.9(3) . .
C14 C18 H18 100.7 . .
C19 C18 H18 100.7 . .
C20 C18 H18 100.7 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C16 111.5(5) . .
C22 C21 C23 110.8(5) . .
C16 C21 C23 112.7(5) . .
C22 C21 H21 107.2 . .
C16 C21 H21 107.2 . .
C23 C21 H21 107.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 N2 119.8(5) . .
C25 C24 C29 122.0(6) . .
N2 C24 C29 118.1(5) . .
C26 C25 C24 119.4(6) . .
C26 C25 C30 118.9(6) . .
C24 C25 C30 121.7(6) . .
C25 C26 C27 122.6(6) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C28 C27 C26 116.5(4) . .
C28 C27 C31 128.1(6) . .
C26 C27 C31 115.2(6) . .
C27 C28 C29 124.0(6) . .
C27 C28 H28 118.0 . .
C29 C28 H28 118.0 . .
C24 C29 C28 115.3(6) . .
C24 C29 C34 120.1(6) . .
C28 C29 C34 124.6(6) . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C33 114.1(3) . .
C32 C31 C27 113.2(3) . .
C33 C31 C27 112.9(3) . .
C32 C31 H31A 105.2 . .
C33 C31 H31A 105.2 . .
C27 C31 H31A 105.2 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 C36 110.5(6) . .
C29 C34 C35 114.0(7) . .
C36 C34 C35 110.0(7) . .
C29 C34 H34 107.4 . .
C36 C34 H34 107.4 . .
C35 C34 H34 107.4 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C3S C1S C4S 74(2) 2_676 2_676
C3S C1S C2S 70(2) 2_676 .
C4S C1S C2S 143(3) 2_676 .
C3S C1S H1SA 124.6 2_676 .
C4S C1S H1SA 101.2 2_676 .
C2S C1S H1SA 100.4 . .
C3S C1S H1SB 130.8 2_676 .
C4S C1S H1SB 101.6 2_676 .
C2S C1S H1SB 101.2 . .
H1SA C1S H1SB 104.6 . .
C1S C2S C1S 180(3) 2_676 .
C1S C2S C3S 138.5(11) 2_676 2_676
C1S C2S C3S 41.5(11) . 2_676
C1S C2S C3S 41.5(11) 2_676 .
C1S C2S C3S 138.5(11) . .
C3S C2S C3S 179.999(17) 2_676 .
C1S C2S H2SA 78.3 2_676 .
C1S C2S H2SA 101.7 . .
C3S C2S H2SA 78.1 2_676 .
C3S C2S H2SA 101.9 . .
C1S C2S H2SB 77.4 2_676 .
C1S C2S H2SB 102.6 . .
C3S C2S H2SB 76.5 2_676 .
C3S C2S H2SB 103.5 . .
H2SA C2S H2SB 105.0 . .
C1S C3S C2S 69(2) 2_676 .
C1S C3S C4S 63.8(19) 2_676 .
C2S C3S C4S 133(2) . .
C1S C3S H3SA 128.7 2_676 .
C2S C3S H3SA 105.0 . .
C4S C3S H3SA 105.0 . .
C1S C3S H3SB 125.7 2_676 .
C2S C3S H3SB 103.4 . .
C4S C3S H3SB 102.8 . .
H3SA C3S H3SB 105.5 . .
C1S C4S C3S 42.5(13) 2_676 .
C1S C4S H4SA 152.6 2_676 .
C3S C4S H4SA 110.1 . .
C1S C4S H4SB 85.2 2_676 .
C3S C4S H4SB 108.0 . .
H4SA C4S H4SB 109.5 . .
C1S C4S H4SC 85.7 2_676 .
C3S C4S H4SC 110.3 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo N2 1.747(5) .
Mo N1 1.755(5) .
Mo C1 2.134(6) .
Mo C6 2.138(6) .
N1 C11 1.399(7) .
N2 C24 1.411(7) .
C1 C2 1.523(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.515(9) .
C2 C4 1.535(9) .
C2 C5 1.548(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.527(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.516(8) .
C7 C9 1.539(9) .
C7 C10 1.540(8) .
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 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.397(8) .
C11 C16 1.410(8) .
C12 C13 1.385(9) .
C12 C17 1.514(9) .
C13 C14 1.392(9) .
C13 H13 0.9500 .
C14 C15 1.365(9) .
C14 C18 1.415(7) .
C15 C16 1.397(8) .
C15 H15 0.9500 .
C16 C21 1.521(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.5195(7) .
C18 C20 1.5196(6) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.496(9) .
C21 C23 1.534(8) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.386(8) .
C24 C29 1.412(8) .
C25 C26 1.319(8) .
C25 C30 1.494(9) .
C26 C27 1.449(9) .
C26 H26 0.9500 .
C27 C28 1.337(8) .
C27 C31 1.5197(6) .
C28 C29 1.424(8) .
C28 H28 0.9500 .
C29 C34 1.515(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.5191(6) .
C31 C33 1.5192(6) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C36 1.522(11) .
C34 C35 1.540(10) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C1S C3S 0.97(3) 2_676
C1S C4S 1.28(2) 2_676
C1S C2S 1.36(2) .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C2S C1S 1.36(2) 2_676
C2S C3S 1.37(3) 2_676
C2S C3S 1.37(3) .
C2S H2SA 0.9600 .
C2S H2SB 0.9601 .
C3S C1S 0.97(3) 2_676
C3S C4S 1.37(2) .
C3S H3SA 0.9601 .
C3S H3SB 0.9600 .
C4S C1S 1.29(2) 2_676
C4S H4SA 0.9601 .
C4S H4SB 0.9600 .
C4S H4SC 0.9600 .
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
_geom_torsion_site_symmetry_4
N2 Mo N1 C11 -5.0(11) . .
C1 Mo N1 C11 112.3(11) . .
C6 Mo N1 C11 -121.0(10) . .
N1 Mo N2 C24 -0.1(12) . .
C1 Mo N2 C24 -114.7(12) . .
C6 Mo N2 C24 119.6(12) . .
N2 Mo C1 C2 -45.0(5) . .
N1 Mo C1 C2 -165.9(4) . .
C6 Mo C1 C2 72.2(5) . .
Mo C1 C2 C3 70.7(6) . .
Mo C1 C2 C4 -50.6(7) . .
Mo C1 C2 C5 -169.4(4) . .
N2 Mo C6 C7 -163.7(4) . .
N1 Mo C6 C7 -41.9(5) . .
C1 Mo C6 C7 76.6(5) . .
Mo C6 C7 C8 79.2(6) . .
Mo C6 C7 C9 -41.0(7) . .
Mo C6 C7 C10 -160.2(4) . .
Mo N1 C11 C12 60.3(13) . .
Mo N1 C11 C16 -121.4(10) . .
N1 C11 C12 C13 178.9(5) . .
C16 C11 C12 C13 0.6(9) . .
N1 C11 C12 C17 -3.6(9) . .
C16 C11 C12 C17 178.1(6) . .
C11 C12 C13 C14 -0.4(10) . .
C17 C12 C13 C14 -177.9(6) . .
C12 C13 C14 C15 1.3(10) . .
C12 C13 C14 C18 -180.0(6) . .
C13 C14 C15 C16 -2.6(9) . .
C18 C14 C15 C16 178.9(6) . .
C14 C15 C16 C11 2.8(9) . .
C14 C15 C16 C21 -179.2(6) . .
C12 C11 C16 C15 -1.7(8) . .
N1 C11 C16 C15 180.0(5) . .
C12 C11 C16 C21 -179.7(5) . .
N1 C11 C16 C21 2.0(8) . .
C15 C14 C18 C19 45.1(12) . .
C13 C14 C18 C19 -133.4(9) . .
C15 C14 C18 C20 -97.8(10) . .
C13 C14 C18 C20 83.7(11) . .
C15 C16 C21 C22 -83.7(7) . .
C11 C16 C21 C22 94.2(7) . .
C15 C16 C21 C23 41.6(8) . .
C11 C16 C21 C23 -140.5(6) . .
Mo N2 C24 C25 46.5(14) . .
Mo N2 C24 C29 -135.2(10) . .
N2 C24 C25 C26 179.4(6) . .
C29 C24 C25 C26 1.2(9) . .
N2 C24 C25 C30 -1.3(9) . .
C29 C24 C25 C30 -179.5(6) . .
C24 C25 C26 C27 -0.6(10) . .
C30 C25 C26 C27 180.0(6) . .
C25 C26 C27 C28 0.2(10) . .
C25 C26 C27 C31 175.1(6) . .
C26 C27 C28 C29 -0.3(10) . .
C31 C27 C28 C29 -174.4(6) . .
C25 C24 C29 C28 -1.2(9) . .
N2 C24 C29 C28 -179.4(5) . .
C25 C24 C29 C34 177.0(6) . .
N2 C24 C29 C34 -1.2(8) . .
C27 C28 C29 C24 0.8(10) . .
C27 C28 C29 C34 -177.3(7) . .
C28 C27 C31 C32 40.7(10) . .
C26 C27 C31 C32 -133.4(7) . .
C28 C27 C31 C33 -90.9(9) . .
C26 C27 C31 C33 95.0(7) . .
C24 C29 C34 C36 -78.0(8) . .
C28 C29 C34 C36 100.1(8) . .
C24 C29 C34 C35 157.6(7) . .
C28 C29 C34 C35 -24.3(10) . .
C3S C1S C2S C1S -78(22) 2_676 2_676
C4S C1S C2S C1S -76(22) 2_676 2_676
C4S C1S C2S C3S 2(3) 2_676 2_676
C3S C1S C2S C3S 180.00(3) 2_676 .
C4S C1S C2S C3S -178(3) 2_676 .
C1S C2S C3S C1S 180.00(3) . 2_676
C3S C2S C3S C1S -32(45) 2_676 2_676
C1S C2S C3S C4S 2(2) 2_676 .
C1S C2S C3S C4S -178(2) . .
C3S C2S C3S C4S -30(39) 2_676 .
C2S C3S C4S C1S -2(2) . 2_676
