#------------------------------------------------------------------------------
#$Date: 2015-12-06 10:52:44 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170836 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540630.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_1540630
loop_
_publ_author_name
'Al-Khafaji, Yahya'
'Prior, Timothy'
'Elsegood, Mark'
'Redshaw, Carl'
_publ_section_title
;
 Molybdenum (VI) Imido Complexes Derived from Chelating Phenols:
 Synthesis, Characterization and ɛ-Caprolactone ROP Capability
;
_journal_issue                   4
_journal_name_full               Catalysts
_journal_page_first              1928
_journal_paper_doi               10.3390/catal5041928
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety
; 
C112 H154 Mo2 N4 O4, 2(C6 H14) 
;
_chemical_formula_sum            'C124 H182 Mo2 N4 O4'
_chemical_formula_weight         1984.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.815(3)
_cell_length_b                   17.0938(11)
_cell_length_c                   16.3488(11)
_cell_measurement_reflns_used    63975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     11365.9(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
; 
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67463
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.827
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Rigaku CrystalClear-SM Expert 3.1 b27
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+5.2274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9692
_reflns_number_total             12964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            catalysts-05-00-1928-CIF.cif
_cod_data_source_block           6-2C6H14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               1540630
_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. 
;
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.13008(2) 0.24875(2) 0.26568(2) 0.02840(7) Uani 1 1 d . . .
O1 O 0.08728(3) 0.20051(7) 0.24793(9) 0.0309(3) Uani 1 1 d . . .
O2 O 0.12970(3) 0.36137(8) 0.27333(8) 0.0299(3) Uani 1 1 d . . .
C1 C 0.06633(5) 0.19872(11) 0.31024(13) 0.0289(4) Uani 1 1 d . . .
C2 C 0.05640(5) 0.12613(11) 0.34216(14) 0.0337(5) Uani 1 1 d . . .
C3 C 0.03737(5) 0.12915(12) 0.40789(14) 0.0363(5) Uani 1 1 d . . .
H3 H 0.0307 0.0811 0.4307 0.044 Uiso 1 1 calc R U .
C4 C 0.02722(5) 0.19897(12) 0.44302(14) 0.0344(5) Uani 1 1 d . . .
C5 C 0.03501(5) 0.26775(12) 0.40572(13) 0.0304(4) Uani 1 1 d . . .
H5 H 0.0271 0.3156 0.4260 0.036 Uiso 1 1 calc R U .
C6 C 0.05428(5) 0.26967(11) 0.33881(12) 0.0270(4) Uani 1 1 d . . .
C7 C 0.06552(6) 0.04801(12) 0.30391(15) 0.0401(5) Uani 1 1 d . . .
C8 C 0.10283(6) 0.03340(13) 0.31871(17) 0.0474(6) Uani 1 1 d . . .
H8A H 0.1147 0.0753 0.2930 0.071 Uiso 1 1 calc R U .
H8B H 0.1083 -0.0170 0.2947 0.071 Uiso 1 1 calc R U .
H8C H 0.1092 0.0326 0.3778 0.071 Uiso 1 1 calc R U .
C9 C 0.05467(6) 0.04846(13) 0.21132(16) 0.0468(6) Uani 1 1 d . . .
H9A H 0.0309 0.0574 0.2032 0.070 Uiso 1 1 calc R U .
H9B H 0.0600 -0.0021 0.1874 0.070 Uiso 1 1 calc R U .
H9C H 0.0662 0.0903 0.1845 0.070 Uiso 1 1 calc R U .
C10 C 0.04813(7) -0.02128(13) 0.34162(18) 0.0518(7) Uani 1 1 d . . .
H10A H 0.0555 -0.0254 0.4001 0.078 Uiso 1 1 calc R U .
H10B H 0.0535 -0.0697 0.3135 0.078 Uiso 1 1 calc R U .
H10C H 0.0243 -0.0129 0.3353 0.078 Uiso 1 1 calc R U .
C11 C 0.00717(6) 0.19731(13) 0.51862(15) 0.0436(6) Uani 1 1 d . . .
C12 C 0.00382(8) 0.27885(17) 0.55566(17) 0.0610(8) Uani 1 1 d . . .
H12A H 0.0257 0.3016 0.5681 0.092 Uiso 1 1 calc R U .
H12B H -0.0073 0.2748 0.6063 0.092 Uiso 1 1 calc R U .
H12C H -0.0091 0.3123 0.5164 0.092 Uiso 1 1 calc R U .
C13 C -0.02698(6) 0.16501(17) 0.49391(18) 0.0571(7) Uani 1 1 d . . .
H13A H -0.0378 0.1976 0.4503 0.086 Uiso 1 1 calc R U .
H13B H -0.0400 0.1653 0.5416 0.086 Uiso 1 1 calc R U .
H13C H -0.0251 0.1113 0.4739 0.086 Uiso 1 1 calc R U .
C14 C 0.02462(7) 0.14467(16) 0.58577(16) 0.0573(7) Uani 1 1 d . . .
H14A H 0.0254 0.0908 0.5656 0.086 Uiso 1 1 calc R U .
H14B H 0.0125 0.1462 0.6350 0.086 Uiso 1 1 calc R U .
H14C H 0.0471 0.1637 0.5993 0.086 Uiso 1 1 calc R U .
C15 C 0.11865(5) 0.40269(11) 0.33821(13) 0.0300(4) Uani 1 1 d . . .
C16 C 0.14051(5) 0.45299(12) 0.38571(14) 0.0356(5) Uani 1 1 d . . .
C17 C 0.12776(6) 0.49299(13) 0.44997(14) 0.0380(5) Uani 1 1 d . . .
H17 H 0.1420 0.5266 0.4827 0.046 Uiso 1 1 calc R U .
C18 C 0.09501(5) 0.48654(12) 0.46926(14) 0.0353(5) Uani 1 1 d . . .
C19 C 0.07465(5) 0.43810(11) 0.42022(13) 0.0314(4) Uani 1 1 d . . .
H19 H 0.0524 0.4326 0.4320 0.038 Uiso 1 1 calc R U .
C20 C 0.08566(5) 0.39679(11) 0.35382(12) 0.0283(4) Uani 1 1 d . . .
C21 C 0.17636(6) 0.46405(14) 0.36528(16) 0.0456(6) Uani 1 1 d . . .
C22 C 0.19568(6) 0.38698(16) 0.37614(19) 0.0545(7) Uani 1 1 d . . .
H22A H 0.1950 0.3683 0.4327 0.082 Uiso 1 1 calc R U .
H22B H 0.1858 0.3477 0.3381 0.082 Uiso 1 1 calc R U .
H22C H 0.2186 0.3958 0.3646 0.082 Uiso 1 1 calc R U .
C23 C 0.17682(6) 0.49522(16) 0.27732(18) 0.0542(7) Uani 1 1 d . . .
H23A H 0.1653 0.4584 0.2390 0.081 Uiso 1 1 calc R U .
H23B H 0.1658 0.5462 0.2731 0.081 Uiso 1 1 calc R U .
H23C H 0.1996 0.5010 0.2637 0.081 Uiso 1 1 calc R U .
C24 C 0.19465(7) 0.52361(17) 0.42288(19) 0.0615(8) Uani 1 1 d . . .
H24A H 0.1948 0.5053 0.4797 0.092 Uiso 1 1 calc R U .
H24B H 0.2173 0.5291 0.4082 0.092 Uiso 1 1 calc R U .
H24C H 0.1835 0.5744 0.4175 0.092 Uiso 1 1 calc R U .
C25 C 0.08242(6) 0.53355(13) 0.54029(14) 0.0415(5) Uani 1 1 d . . .
C26 C 0.08912(7) 0.62118(14) 0.52840(18) 0.0556(7) Uani 1 1 d . . .
H26A H 0.1128 0.6297 0.5274 0.083 Uiso 1 1 calc R U .
H26B H 0.0810 0.6509 0.5738 0.083 Uiso 1 1 calc R U .
H26C H 0.0778 0.6388 0.4764 0.083 Uiso 1 1 calc R U .
C27 C 0.04553(6) 0.52327(16) 0.54614(16) 0.0513(7) Uani 1 1 d . . .
H27A H 0.0336 0.5389 0.4941 0.077 Uiso 1 1 calc R U .
H27B H 0.0385 0.5560 0.5907 0.077 Uiso 1 1 calc R U .
H27C H 0.0408 0.4683 0.5574 0.077 Uiso 1 1 calc R U .
C28 C 0.10046(7) 0.50717(16) 0.62192(16) 0.0543(7) Uani 1 1 d . . .
H28A H 0.0950 0.4524 0.6324 0.081 Uiso 1 1 calc R U .
H28B H 0.0936 0.5400 0.6666 0.081 Uiso 1 1 calc R U .
H28C H 0.1242 0.5123 0.6188 0.081 Uiso 1 1 calc R U .
C29 C 0.06112(5) 0.34826(11) 0.29899(12) 0.0265(4) Uani 1 1 d . . .
H29 H 0.0716 0.3368 0.2472 0.032 Uiso 1 1 calc R U .
C30 C 0.02913(5) 0.39346(11) 0.27467(12) 0.0256(4) Uani 1 1 d . . .
C31 C 0.02881(5) 0.47468(11) 0.27199(13) 0.0302(4) Uani 1 1 d . . .
H31 H 0.0486 0.5029 0.2854 0.036 Uiso 1 1 calc R U .
C32 C 0.0000 0.51491(16) 0.2500 0.0329(6) Uani 1 2 d S T P
H32 H 0.0000 0.5705 0.2500 0.039 Uiso 1 2 calc R U P
C33 C 0.0000 0.35361(15) 0.2500 0.0269(6) Uani 1 2 d S T P
H33 H 0.0000 0.2980 0.2500 0.032 Uiso 1 2 calc R U P
N1 N 0.15052(4) 0.22500(10) 0.17832(12) 0.0347(4) Uani 1 1 d . . .
C34 C 0.17439(6) 0.18888(13) 0.13406(14) 0.0382(5) Uani 1 1 d . . .
C35 C 0.16693(6) 0.11586(14) 0.09648(15) 0.0432(6) Uani 1 1 d . . .
C36 C 0.19052(7) 0.08298(16) 0.04992(17) 0.0541(7) Uani 1 1 d . . .
H36 H 0.1861 0.0342 0.0234 0.065 Uiso 1 1 calc R U .
C37 C 0.22003(7) 0.11983(16) 0.04163(17) 0.0570(7) Uani 1 1 d . . .
H37 H 0.2356 0.0963 0.0094 0.068 Uiso 1 1 calc R U .
C38 C 0.22714(6) 0.19010(16) 0.07929(17) 0.0513(7) Uani 1 1 d . . .
H38 H 0.2477 0.2143 0.0732 0.062 Uiso 1 1 calc R U .
C39 C 0.20466(6) 0.22682(15) 0.12648(15) 0.0424(6) Uani 1 1 d . . .
C40 C 0.13380(6) 0.07768(14) 0.10202(16) 0.0470(6) Uani 1 1 d . . .
H40 H 0.1261 0.0920 0.1565 0.056 Uiso 1 1 calc R U .
C41 C 0.13468(8) -0.01173(15) 0.0975(2) 0.0642(8) Uani 1 1 d . . .
H41A H 0.1401 -0.0279 0.0427 0.096 Uiso 1 1 calc R U .
H41B H 0.1131 -0.0328 0.1082 0.096 Uiso 1 1 calc R U .
H41C H 0.1514 -0.0317 0.1388 0.096 Uiso 1 1 calc R U .
C42 C 0.10896(7) 0.11037(18) 0.03642(19) 0.0624(8) Uani 1 1 d . . .
H42A H 0.1070 0.1670 0.0437 0.094 Uiso 1 1 calc R U .
H42B H 0.0875 0.0857 0.0412 0.094 Uiso 1 1 calc R U .
H42C H 0.1163 0.0994 -0.0180 0.094 Uiso 1 1 calc R U .
C43 C 0.21135(6) 0.30603(14) 0.16442(16) 0.0462(6) Uani 1 1 d . . .
H43 H 0.1990 0.3096 0.2146 0.055 Uiso 1 1 calc R U .
C44 C 0.19800(7) 0.36920(15) 0.10429(18) 0.0583(7) Uani 1 1 d . . .
H44A H 0.2085 0.3642 0.0527 0.087 Uiso 1 1 calc R U .
H44B H 0.2028 0.4210 0.1281 0.087 Uiso 1 1 calc R U .
H44C H 0.1742 0.3629 0.0935 0.087 Uiso 1 1 calc R U .
C45 C 0.24769(7) 0.32127(19) 0.1903(2) 0.0663(8) Uani 1 1 d . . .
H45A H 0.2563 0.2792 0.2267 0.099 Uiso 1 1 calc R U .
H45B H 0.2500 0.3714 0.2192 0.099 Uiso 1 1 calc R U .
H45C H 0.2601 0.3229 0.1415 0.099 Uiso 1 1 calc R U .
N2 N 0.15089(4) 0.21156(10) 0.35522(11) 0.0364(4) Uani 1 1 d . . .
C46 C 0.17251(6) 0.18269(13) 0.41951(15) 0.0394(5) Uani 1 1 d . . .
C47 C 0.19705(6) 0.12791(16) 0.40489(17) 0.0531(7) Uani 1 1 d . . .
C48 C 0.21735(6) 0.10095(17) 0.4723(2) 0.0599(8) Uani 1 1 d . . .
H48 H 0.2341 0.0641 0.4638 0.072 Uiso 1 1 calc R U .
C49 C 0.21350(7) 0.12669(17) 0.5501(2) 0.0618(8) Uani 1 1 d . . .
H49 H 0.2272 0.1066 0.5952 0.074 Uiso 1 1 calc R U .
C50 C 0.18993(7) 0.18158(16) 0.56329(19) 0.0581(7) Uani 1 1 d . . .
H50 H 0.1878 0.1997 0.6175 0.070 Uiso 1 1 calc R U .
C51 C 0.16913(6) 0.21116(14) 0.49928(16) 0.0445(6) Uani 1 1 d . . .
C52 C 0.20168(10) 0.0967(3) 0.3198(2) 0.0997(16) Uani 1 1 d . . .
H52 H 0.1861 0.1251 0.2797 0.120 Uiso 1 1 calc R U .
C53 C 0.23720(12) 0.1144(3) 0.2978(3) 0.137(2) Uani 1 1 d . . .
H53A H 0.2530 0.0883 0.3373 0.205 Uiso 1 1 calc R U .
H53B H 0.2410 0.1710 0.2998 0.205 Uiso 1 1 calc R U .
H53C H 0.2400 0.0950 0.2424 0.205 Uiso 1 1 calc R U .
C54 C 0.19436(10) 0.0108(3) 0.3122(3) 0.1131(17) Uani 1 1 d . . .
H54A H 0.2100 -0.0184 0.3494 0.170 Uiso 1 1 calc R U .
H54B H 0.1964 -0.0060 0.2556 0.170 Uiso 1 1 calc R U .
H54C H 0.1719 0.0009 0.3268 0.170 Uiso 1 1 calc R U .
C55 C 0.14306(7) 0.27105(16) 0.51551(17) 0.0527(7) Uani 1 1 d . . .
H55 H 0.1384 0.3022 0.4641 0.063 Uiso 1 1 calc R U .
C56 C 0.11135(7) 0.23116(19) 0.5337(2) 0.0624(8) Uani 1 1 d . . .
H56A H 0.0948 0.2708 0.5440 0.094 Uiso 1 1 calc R U .
H56B H 0.1033 0.1990 0.4866 0.094 Uiso 1 1 calc R U .
H56C H 0.1154 0.1978 0.5823 0.094 Uiso 1 1 calc R U .
C57 C 0.15469(9) 0.32833(18) 0.58382(17) 0.0679(8) Uani 1 1 d . . .
H57A H 0.1752 0.3532 0.5704 0.102 Uiso 1 1 calc R U .
H57B H 0.1378 0.3685 0.5889 0.102 Uiso 1 1 calc R U .
H57C H 0.1585 0.2999 0.6358 0.102 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
N2 Mo1 N1 111.43(8) .
N2 Mo1 O2 108.33(7) .
N1 Mo1 O2 106.83(7) .
N2 Mo1 O1 109.87(7) .
N1 Mo1 O1 105.30(7) .
O2 Mo1 O1 115.06(5) .
C1 O1 Mo1 120.39(12) .
C15 O2 Mo1 124.40(11) .
O1 C1 C6 118.77(16) .
O1 C1 C2 120.22(17) .
C6 C1 C2 120.97(18) .
C3 C2 C1 116.81(19) .
C3 C2 C7 121.49(18) .
C1 C2 C7 121.67(18) .
C2 C3 C4 123.80(19) .
C2 C3 H3 118.1 .
C4 C3 H3 118.1 .
C5 C4 C3 117.35(19) .
C5 C4 C11 122.05(19) .
C3 C4 C11 120.57(18) .
C4 C5 C6 122.2(2) .
C4 C5 H5 118.9 .
C6 C5 H5 118.9 .
C5 C6 C1 118.38(18) .
C5 C6 C29 119.20(17) .
C1 C6 C29 122.42(17) .
C2 C7 C10 111.81(18) .
C2 C7 C9 109.67(18) .
C10 C7 C9 107.1(2) .
C2 C7 C8 110.33(19) .
C10 C7 C8 107.20(19) .
C9 C7 C8 110.70(19) .
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 .
C13 C11 C12 109.0(2) .
C13 C11 C4 109.3(2) .
C12 C11 C4 111.85(18) .
C13 C11 C14 109.5(2) .
C12 C11 C14 107.5(2) .
C4 C11 C14 109.7(2) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
O2 C15 C20 119.07(18) .
O2 C15 C16 119.88(17) .
C20 C15 C16 120.99(18) .
C17 C16 C15 116.89(19) .
C17 C16 C21 121.8(2) .
C15 C16 C21 121.34(19) .
C16 C17 C18 123.7(2) .
C16 C17 H17 118.1 .
C18 C17 H17 118.1 .
C19 C18 C17 117.04(19) .
C19 C18 C25 121.97(19) .
C17 C18 C25 121.0(2) .
C18 C19 C20 122.41(19) .
C18 C19 H19 118.8 .
C20 C19 H19 118.8 .
C15 C20 C19 118.86(19) .
C15 C20 C29 121.74(17) .
C19 C20 C29 119.37(17) .
C23 C21 C24 107.5(2) .
C23 C21 C22 111.0(2) .
C24 C21 C22 106.2(2) .
C23 C21 C16 109.4(2) .
C24 C21 C16 111.7(2) .
C22 C21 C16 110.9(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 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C27 C25 C18 112.43(19) .
C27 C25 C28 108.4(2) .
C18 C25 C28 109.7(2) .
C27 C25 C26 107.9(2) .
C18 C25 C26 109.86(19) .
C28 C25 C26 108.6(2) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C25 C28 H28A 109.5 .
C25 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C25 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C6 C29 C20 111.15(16) .
C6 C29 C30 111.70(15) .
C20 C29 C30 112.21(15) .
C6 C29 H29 107.2 .
C20 C29 H29 107.2 .
C30 C29 H29 107.2 .
C31 C30 C33 118.15(19) .
C31 C30 C29 120.99(17) .
C33 C30 C29 120.75(17) .
C32 C31 C30 120.7(2) .
C32 C31 H31 119.7 .
C30 C31 H31 119.7 .
C31 C32 C31 120.4(3) 2
C31 C32 H32 119.8 2
C31 C32 H32 119.8 .
C30 C33 C30 121.8(2) 2
C30 C33 H33 119.1 2
C30 C33 H33 119.1 .
C34 N1 Mo1 156.29(16) .
N1 C34 C39 119.6(2) .
N1 C34 C35 118.6(2) .
C39 C34 C35 121.8(2) .
C36 C35 C34 117.4(2) .
C36 C35 C40 121.4(2) .
C34 C35 C40 121.10(19) .
C37 C36 C35 121.3(3) .
C37 C36 H36 119.4 .
C35 C36 H36 119.4 .
C38 C37 C36 120.8(2) .
C38 C37 H37 119.6 .
C36 C37 H37 119.6 .
C37 C38 C39 121.2(2) .
C37 C38 H38 119.4 .
C39 C38 H38 119.4 .
C38 C39 C34 117.6(2) .
C38 C39 C43 121.8(2) .
C34 C39 C43 120.5(2) .
C35 C40 C42 110.3(2) .
C35 C40 C41 113.8(2) .
C42 C40 C41 110.5(2) .
C35 C40 H40 107.3 .
C42 C40 H40 107.3 .
C41 C40 H40 107.3 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C40 C42 H42A 109.5 .
C40 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C40 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C39 C43 C44 109.1(2) .
C39 C43 C45 113.9(2) .
C44 C43 C45 110.0(2) .
C39 C43 H43 107.9 .
C44 C43 H43 107.9 .
C45 C43 H43 107.9 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C46 N2 Mo1 169.98(15) .
N2 C46 C47 121.2(2) .
N2 C46 C51 117.8(2) .
C47 C46 C51 120.9(2) .
C48 C47 C46 117.9(3) .
C48 C47 C52 119.7(2) .
C46 C47 C52 122.4(2) .
C49 C48 C47 121.3(3) .
C49 C48 H48 119.3 .
C47 C48 H48 119.3 .
C48 C49 C50 120.1(3) .
C48 C49 H49 119.9 .
C50 C49 H49 119.9 .
C49 C50 C51 121.6(3) .
C49 C50 H50 119.2 .
C51 C50 H50 119.2 .
C50 C51 C46 118.1(2) .
C50 C51 C55 120.6(2) .
C46 C51 C55 121.3(2) .
C54 C52 C47 112.3(3) .
C54 C52 C53 110.8(3) .
C47 C52 C53 109.6(4) .
C54 C52 H52 108.0 .
C47 C52 H52 108.0 .
C53 C52 H52 108.0 .
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C52 C54 H54A 109.5 .
C52 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C52 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C55 C51 110.7(2) .
C56 C55 C57 111.3(2) .
C51 C55 C57 112.4(2) .
C56 C55 H55 107.4 .
C51 C55 H55 107.4 .
C57 C55 H55 107.4 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N2 1.7490(19) .
Mo1 N1 1.7608(17) .
Mo1 O2 1.9294(13) .
Mo1 O1 1.9315(14) .
O1 C1 1.384(2) .
O2 C15 1.381(2) .
C1 C6 1.403(3) .
C1 C2 1.418(3) .
C2 C3 1.379(3) .
C2 C7 1.534(3) .
C3 C4 1.402(3) .
C3 H3 0.9500 .
C4 C5 1.374(3) .
C4 C11 1.539(3) .
C5 C6 1.400(3) .
C5 H5 0.9500 .
C6 C29 1.529(3) .
C7 C10 1.536(3) .
C7 C9 1.541(4) .
C7 C8 1.542(3) .
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 C13 1.522(4) .
C11 C12 1.530(4) .
C11 C14 1.546(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.395(3) .
C15 C16 1.422(3) .
C16 C17 1.391(3) .
C16 C21 1.540(3) .
C17 C18 1.403(3) .
C17 H17 0.9500 .
C18 C19 1.381(3) .
C18 C25 1.536(3) .
C19 C20 1.400(3) .
C19 H19 0.9500 .
C20 C29 1.531(3) .
C21 C23 1.535(4) .
C21 C24 1.537(3) .
C21 C22 1.538(4) .
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 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.527(3) .
C25 C28 1.537(4) .
C25 C26 1.538(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.540(3) .
C29 H29 1.0000 .
C30 C31 1.389(3) .
C30 C33 1.400(2) .
C31 C32 1.383(2) .
C31 H31 0.9500 .
C32 C31 1.383(2) 2
C32 H32 0.9500 .
C33 C30 1.400(2) 2
C33 H33 0.9500 .
N1 C34 1.404(3) .
C34 C39 1.410(3) .
C34 C35 1.413(3) .
C35 C36 1.395(3) .
C35 C40 1.511(3) .
C36 C37 1.376(4) .
C36 H36 0.9500 .
C37 C38 1.370(4) .
C37 H37 0.9500 .
C38 C39 1.397(3) .
C38 H38 0.9500 .
C39 C43 1.505(4) .
C40 C42 1.519(4) .
C40 C41 1.531(4) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.529(4) .
C43 C45 1.530(4) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
N2 C46 1.404(3) .
C46 C47 1.406(3) .
C46 C51 1.410(3) .
C47 C48 1.400(4) .
C47 C52 1.517(4) .
C48 C49 1.368(4) .
C48 H48 0.9500 .
C49 C50 1.374(4) .
C49 H49 0.9500 .
C50 C51 1.387(4) .
C50 H50 0.9500 .
C51 C55 1.516(4) .
C52 C54 1.501(6) .
C52 C53 1.553(6) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.514(4) .
C55 C57 1.530(4) .
C55 H55 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
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_4
Mo1 O1 C1 C6 64.6(2) .
Mo1 O1 C1 C2 -117.69(18) .
O1 C1 C2 C3 175.6(2) .
C6 C1 C2 C3 -6.7(3) .
O1 C1 C2 C7 -6.1(3) .
C6 C1 C2 C7 171.6(2) .
C1 C2 C3 C4 0.9(3) .
C7 C2 C3 C4 -177.3(2) .
C2 C3 C4 C5 4.5(4) .
C2 C3 C4 C11 -177.5(2) .
C3 C4 C5 C6 -4.5(3) .
C11 C4 C5 C6 177.6(2) .
C4 C5 C6 C1 -1.0(3) .
C4 C5 C6 C29 178.3(2) .
O1 C1 C6 C5 -175.51(19) .
C2 C1 C6 C5 6.8(3) .
O1 C1 C6 C29 5.2(3) .
C2 C1 C6 C29 -172.5(2) .
C3 C2 C7 C10 5.9(3) .
C1 C2 C7 C10 -172.3(2) .
C3 C2 C7 C9 124.5(2) .
C1 C2 C7 C9 -53.7(3) .
C3 C2 C7 C8 -113.3(2) .
C1 C2 C7 C8 68.5(3) .
C5 C4 C11 C13 108.8(3) .
C3 C4 C11 C13 -69.1(3) .
C5 C4 C11 C12 -12.0(3) .
C3 C4 C11 C12 170.1(2) .
C5 C4 C11 C14 -131.1(2) .
C3 C4 C11 C14 51.0(3) .
Mo1 O2 C15 C20 -63.5(2) .
Mo1 O2 C15 C16 119.21(18) .
O2 C15 C16 C17 179.82(19) .
C20 C15 C16 C17 2.6(3) .
O2 C15 C16 C21 1.4(3) .
C20 C15 C16 C21 -175.9(2) .
C15 C16 C17 C18 -0.4(3) .
C21 C16 C17 C18 178.0(2) .
C16 C17 C18 C19 -0.8(3) .
C16 C17 C18 C25 -179.0(2) .
C17 C18 C19 C20 -0.1(3) .
C25 C18 C19 C20 178.1(2) .
O2 C15 C20 C19 179.30(17) .
C16 C15 C20 C19 -3.5(3) .
O2 C15 C20 C29 -2.4(3) .
C16 C15 C20 C29 174.86(18) .
C18 C19 C20 C15 2.2(3) .
C18 C19 C20 C29 -176.19(19) .
C17 C16 C21 C23 -119.7(2) .
C15 C16 C21 C23 58.7(3) .
C17 C16 C21 C24 -0.7(3) .
C15 C16 C21 C24 177.6(2) .
C17 C16 C21 C22 117.5(2) .
C15 C16 C21 C22 -64.1(3) .
C19 C18 C25 C27 -2.9(3) .
C17 C18 C25 C27 175.1(2) .
C19 C18 C25 C28 117.7(2) .
C17 C18 C25 C28 -64.2(3) .
C19 C18 C25 C26 -123.1(2) .
C17 C18 C25 C26 55.0(3) .
C5 C6 C29 C20 73.0(2) .
C1 C6 C29 C20 -107.7(2) .
C5 C6 C29 C30 -53.1(3) .
C1 C6 C29 C30 126.1(2) .
C15 C20 C29 C6 102.0(2) .
C19 C20 C29 C6 -79.7(2) .
C15 C20 C29 C30 -132.11(18) .
C19 C20 C29 C30 46.2(2) .
C6 C29 C30 C31 151.48(18) .
C20 C29 C30 C31 25.9(2) .
C6 C29 C30 C33 -32.3(2) .
C20 C29 C30 C33 -157.88(14) .
C33 C30 C31 C32 3.6(2) .
C29 C30 C31 C32 179.93(15) .
C30 C31 C32 C31 -1.87(13) 2
C31 C30 C33 C30 -1.79(12) 2
C29 C30 C33 C30 -178.11(18) 2
N2 Mo1 N1 C34 6.1(4) .
O2 Mo1 N1 C34 124.3(4) .
O1 Mo1 N1 C34 -112.9(4) .
Mo1 N1 C34 C39 -88.6(4) .
Mo1 N1 C34 C35 93.0(5) .
N1 C34 C35 C36 177.2(2) .
C39 C34 C35 C36 -1.2(4) .
N1 C34 C35 C40 1.2(3) .
C39 C34 C35 C40 -177.2(2) .
C34 C35 C36 C37 0.7(4) .
C40 C35 C36 C37 176.7(3) .
C35 C36 C37 C38 0.2(4) .
C36 C37 C38 C39 -0.6(4) .
C37 C38 C39 C34 0.1(4) .
C37 C38 C39 C43 -176.6(3) .
N1 C34 C39 C38 -177.6(2) .
C35 C34 C39 C38 0.8(4) .
N1 C34 C39 C43 -0.9(3) .
C35 C34 C39 C43 177.6(2) .
C36 C35 C40 C42 -92.4(3) .
C34 C35 C40 C42 83.5(3) .
C36 C35 C40 C41 32.5(4) .
C34 C35 C40 C41 -151.6(2) .
C38 C39 C43 C44 90.3(3) .
C34 C39 C43 C44 -86.3(3) .
C38 C39 C43 C45 -33.1(3) .
C34 C39 C43 C45 150.3(2) .
N1 Mo1 N2 C46 27.0(9) .
O2 Mo1 N2 C46 -90.2(9) .
O1 Mo1 N2 C46 143.3(9) .
Mo1 N2 C46 C47 -43.3(10) .
Mo1 N2 C46 C51 135.9(9) .
N2 C46 C47 C48 -179.0(2) .
C51 C46 C47 C48 1.8(4) .
N2 C46 C47 C52 -0.1(4) .
C51 C46 C47 C52 -179.3(3) .
C46 C47 C48 C49 0.2(4) .
C52 C47 C48 C49 -178.8(3) .
C47 C48 C49 C50 -1.7(4) .
C48 C49 C50 C51 1.3(4) .
C49 C50 C51 C46 0.7(4) .
C49 C50 C51 C55 179.3(3) .
N2 C46 C51 C50 178.6(2) .
C47 C46 C51 C50 -2.2(4) .
N2 C46 C51 C55 0.0(3) .
C47 C46 C51 C55 179.1(2) .
C48 C47 C52 C54 64.6(4) .
C46 C47 C52 C54 -114.3(3) .
C48 C47 C52 C53 -59.0(4) .
C46 C47 C52 C53 122.1(3) .
C50 C51 C55 C56 -89.1(3) .
C46 C51 C55 C56 89.6(3) .
C50 C51 C55 C57 36.0(4) .
C46 C51 C55 C57 -145.3(2) .
