#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303092.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_4303092
loop_
_publ_author_name
'Treffly B. Ditri'
'Brian J. Fox'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
Effective Control of Ligation and Geometric Isomerism: Direct Comparison of
Steric Properties Associated with Bis-mesityl and
Bis-diisopropylphenyl m-Terphenyl Isocyanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8362
_journal_page_last               8375
_journal_paper_doi               10.1021/ic9010828
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C76 H100 Mo N3 O4.5'
_chemical_formula_weight         1223.53
_chemical_name_common            Mo(py)(CO)3(CNArDipp2)2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6415(11)
_cell_length_b                   17.4785(12)
_cell_length_c                   24.6126(17)
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.33
_cell_volume                     7159.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX 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  0.1152
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15976
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+28.9868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2581
_reflns_number_gt                9124
_reflns_number_total             15976
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9010828_si_002_10.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C76 H100 Mo N3 O4.50'
_cod_database_code               4303092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
C1 C 0.3349(5) 0.7255(5) 0.6745(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.2782(5) 0.7375(5) 0.8023(3) 0.0239(18) Uani 1 1 d . . .
C3 C 0.3243(6) 0.8692(6) 0.7389(4) 0.037(3) Uani 1 1 d . . .
C4 C 0.4243(6) 0.8152(6) 0.8162(5) 0.039(2) Uani 1 1 d . . .
C5 C 0.4737(7) 0.8110(6) 0.7144(5) 0.044(3) Uani 1 1 d . . .
C6 C 0.4004(6) 0.5883(5) 0.7620(4) 0.043(3) Uani 1 1 d U . .
H6 H 0.3442 0.5885 0.7553 0.052 Uiso 1 1 calc R . .
C7 C 0.4346(7) 0.5207(6) 0.7677(5) 0.051(3) Uani 1 1 d U . .
H7 H 0.4039 0.4751 0.7648 0.062 Uiso 1 1 calc R . .
C8 C 0.5167(7) 0.5179(7) 0.7779(5) 0.062(3) Uani 1 1 d U . .
H8 H 0.5431 0.4701 0.7823 0.074 Uiso 1 1 calc R . .
C9 C 0.5587(7) 0.5846(7) 0.7817(5) 0.055(3) Uani 1 1 d U . .
H9 H 0.6148 0.5845 0.7889 0.066 Uiso 1 1 calc R . .
C10 C 0.5173(7) 0.6521(7) 0.7746(4) 0.049(3) Uani 1 1 d U . .
H10 H 0.5464 0.6988 0.7766 0.058 Uiso 1 1 calc R . .
C11 C 0.2997(5) 0.6894(6) 0.5768(4) 0.031(2) Uani 1 1 d U . .
C12 C 0.2854(6) 0.6144(6) 0.5617(4) 0.0329(19) Uani 1 1 d U . .
C13 C 0.2639(6) 0.6030(6) 0.5062(4) 0.041(2) Uani 1 1 d U . .
H13 H 0.2516 0.5530 0.4935 0.050 Uiso 1 1 calc R . .
C14 C 0.2606(6) 0.6638(7) 0.4710(4) 0.044(2) Uani 1 1 d U . .
H14 H 0.2466 0.6547 0.4342 0.052 Uiso 1 1 calc R . .
C15 C 0.2772(5) 0.7387(6) 0.4874(4) 0.037(2) Uani 1 1 d U . .
H15 H 0.2733 0.7802 0.4625 0.045 Uiso 1 1 calc R . .
C16 C 0.2996(5) 0.7507(5) 0.5412(3) 0.0313(19) Uani 1 1 d U . .
C17 C 0.2925(6) 0.5498(6) 0.5995(4) 0.037(2) Uani 1 1 d U . .
C18 C 0.2221(7) 0.5164(7) 0.6230(4) 0.045(2) Uani 1 1 d U . .
C19 C 0.2296(7) 0.4533(7) 0.6577(4) 0.048(3) Uani 1 1 d U . .
H19 H 0.1837 0.4314 0.6746 0.058 Uiso 1 1 calc R . .
C20 C 0.3063(8) 0.4236(7) 0.6669(5) 0.056(3) Uani 1 1 d U . .
H20 H 0.3113 0.3794 0.6891 0.067 Uiso 1 1 calc R . .
C21 C 0.3715(8) 0.4536(6) 0.6464(5) 0.052(2) Uani 1 1 d U . .
H21 H 0.4225 0.4328 0.6554 0.062 Uiso 1 1 calc R . .
C22 C 0.3665(7) 0.5161(6) 0.6111(4) 0.040(2) Uani 1 1 d U . .
C23 C 0.1399(6) 0.5500(8) 0.6116(4) 0.056(3) Uani 1 1 d U . .
H23 H 0.1378 0.5674 0.5729 0.068 Uiso 1 1 calc R . .
C24 C 0.0733(8) 0.4904(10) 0.6211(7) 0.090(5) Uani 1 1 d U . .
H24A H 0.0597 0.4888 0.6598 0.135 Uiso 1 1 calc R . .
H24B H 0.0923 0.4399 0.6094 0.135 Uiso 1 1 calc R . .
H24C H 0.0256 0.5045 0.6000 0.135 Uiso 1 1 calc R . .
C25 C 0.1215(9) 0.6175(8) 0.6486(5) 0.076(4) Uani 1 1 d U . .
H25A H 0.1213 0.6004 0.6865 0.114 Uiso 1 1 calc R . .
H25B H 0.0686 0.6386 0.6394 0.114 Uiso 1 1 calc R . .
H25C H 0.1626 0.6571 0.6438 0.114 Uiso 1 1 calc R . .
C26 C 0.4449(6) 0.5484(6) 0.5853(5) 0.044(2) Uani 1 1 d U . .
H36 H 0.4300 0.5962 0.5653 0.052 Uiso 1 1 calc R . .
C27 C 0.4807(7) 0.4924(7) 0.5431(5) 0.053(3) Uani 1 1 d U . .
H27A H 0.5329 0.5117 0.5307 0.080 Uiso 1 1 calc R . .
H27B H 0.4441 0.4882 0.5120 0.080 Uiso 1 1 calc R . .
H27C H 0.4877 0.4420 0.5598 0.080 Uiso 1 1 calc R . .
C28 C 0.5055(7) 0.5706(7) 0.6284(5) 0.060(3) Uani 1 1 d U . .
H28A H 0.5313 0.5245 0.6428 0.090 Uiso 1 1 calc R . .
H28B H 0.4781 0.5977 0.6580 0.090 Uiso 1 1 calc R . .
H28C H 0.5464 0.6041 0.6125 0.090 Uiso 1 1 calc R . .
C29 C 0.3217(6) 0.8298(6) 0.5595(4) 0.0339(19) Uani 1 1 d U . .
C30 C 0.2647(7) 0.8773(6) 0.5833(4) 0.038(2) Uani 1 1 d U . .
C31 C 0.2859(8) 0.9484(7) 0.6003(5) 0.052(3) Uani 1 1 d U . .
H31 H 0.2482 0.9810 0.6178 0.062 Uiso 1 1 calc R . .
C32 C 0.3664(9) 0.9727(7) 0.5909(5) 0.068(3) Uani 1 1 d U . .
H32 H 0.3812 1.0232 0.6012 0.082 Uiso 1 1 calc R . .
C33 C 0.4243(9) 0.9261(8) 0.5676(5) 0.071(3) Uani 1 1 d U . .
H33 H 0.4782 0.9430 0.5632 0.085 Uiso 1 1 calc R . .
C34 C 0.4011(7) 0.8563(7) 0.5516(4) 0.052(2) Uani 1 1 d U . .
C35 C 0.1779(6) 0.8496(7) 0.5898(4) 0.044(2) Uani 1 1 d U . .
H35 H 0.1778 0.7930 0.5840 0.053 Uiso 1 1 calc R . .
C36 C 0.1228(9) 0.8857(7) 0.5454(5) 0.067(3) Uani 1 1 d U . .
H36A H 0.1262 0.9416 0.5475 0.101 Uiso 1 1 calc R . .
H36B H 0.0671 0.8696 0.5515 0.101 Uiso 1 1 calc R . .
H36C H 0.1404 0.8686 0.5095 0.101 Uiso 1 1 calc R . .
C37 C 0.1446(7) 0.8643(8) 0.6462(5) 0.061(4) Uani 1 1 d U . .
H37A H 0.1815 0.8434 0.6734 0.092 Uiso 1 1 calc R . .
H37B H 0.0921 0.8395 0.6497 0.092 Uiso 1 1 calc R . .
H37C H 0.1387 0.9196 0.6518 0.092 Uiso 1 1 calc R . .
C38 C 0.4652(7) 0.8046(9) 0.5269(5) 0.067(3) Uani 1 1 d U . .
H38 H 0.4392 0.7644 0.5039 0.081 Uiso 1 1 calc R . .
C39 C 0.5224(9) 0.8572(11) 0.4901(6) 0.104(5) Uani 1 1 d U . .
H39A H 0.5536 0.8915 0.5135 0.156 Uiso 1 1 calc R . .
H39B H 0.4894 0.8876 0.4651 0.156 Uiso 1 1 calc R . .
H39C H 0.5590 0.8246 0.4692 0.156 Uiso 1 1 calc R . .
C40 C 0.5162(8) 0.7681(9) 0.5690(6) 0.080(4) Uani 1 1 d U . .
H40A H 0.5401 0.8078 0.5920 0.120 Uiso 1 1 calc R . .
H40B H 0.5590 0.7387 0.5514 0.120 Uiso 1 1 calc R . .
H40C H 0.4833 0.7339 0.5913 0.120 Uiso 1 1 calc R . .
C41 C 0.1816(5) 0.7205(6) 0.8814(4) 0.0333(19) Uani 1 1 d U . .
C42 C 0.1291(6) 0.7776(6) 0.8934(4) 0.0415(19) Uani 1 1 d U . .
C43 C 0.0809(6) 0.7724(8) 0.9391(4) 0.054(2) Uani 1 1 d U . .
H43 H 0.0414 0.8103 0.9463 0.064 Uiso 1 1 calc R . .
C44 C 0.0914(6) 0.7102(7) 0.9749(4) 0.051(3) Uani 1 1 d U . .
H44 H 0.0619 0.7075 1.0079 0.061 Uiso 1 1 calc R . .
C45 C 0.1456(6) 0.6531(7) 0.9610(4) 0.045(2) Uani 1 1 d U . .
H45 H 0.1506 0.6099 0.9841 0.054 Uiso 1 1 calc R . .
C46 C 0.1922(5) 0.6568(6) 0.9152(4) 0.0324(19) Uani 1 1 d U . .
C47 C 0.1136(7) 0.8450(6) 0.8538(5) 0.049(2) Uani 1 1 d U . .
C48 C 0.0585(7) 0.8350(7) 0.8121(5) 0.056(2) Uani 1 1 d U . .
C49 C 0.0480(8) 0.8947(7) 0.7758(6) 0.067(3) Uani 1 1 d U . .
H49 H 0.0105 0.8895 0.7469 0.081 Uiso 1 1 calc R . .
C50 C 0.0912(8) 0.9613(7) 0.7810(6) 0.069(3) Uani 1 1 d U . .
H50 H 0.0845 1.0011 0.7550 0.083 Uiso 1 1 calc R . .
C51 C 0.1430(8) 0.9708(7) 0.8226(6) 0.068(3) Uani 1 1 d U . .
H51 H 0.1695 1.0186 0.8268 0.081 Uiso 1 1 calc R . .
C52 C 0.1585(7) 0.9120(7) 0.8595(5) 0.055(2) Uani 1 1 d U . .
C53 C 0.0089(7) 0.7642(8) 0.8059(5) 0.061(3) Uani 1 1 d U . .
H53 H 0.0176 0.7319 0.8389 0.073 Uiso 1 1 calc R . .
C54 C -0.0813(8) 0.7783(9) 0.8002(8) 0.107(5) Uani 1 1 d U . .
H54A H -0.1032 0.7951 0.8352 0.161 Uiso 1 1 calc R . .
H54B H -0.1079 0.7309 0.7890 0.161 Uiso 1 1 calc R . .
H54C H -0.0907 0.8180 0.7728 0.161 Uiso 1 1 calc R . .
C55 C 0.0354(8) 0.7161(8) 0.7547(7) 0.087(4) Uani 1 1 d U . .
H55A H 0.0172 0.7419 0.7216 0.131 Uiso 1 1 calc R . .
H55B H 0.0113 0.6650 0.7567 0.131 Uiso 1 1 calc R . .
H55C H 0.0941 0.7116 0.7542 0.131 Uiso 1 1 calc R . .
C56 C 0.2158(8) 0.9226(8) 0.9073(6) 0.068(3) Uani 1 1 d U . .
H56 H 0.2277 0.8714 0.9235 0.082 Uiso 1 1 calc R . .
C57 C 0.2947(9) 0.9600(9) 0.8901(7) 0.081(5) Uani 1 1 d U . .
H57A H 0.3143 0.9357 0.8567 0.122 Uiso 1 1 calc R . .
H57B H 0.3347 0.9535 0.9190 0.122 Uiso 1 1 calc R . .
H57C H 0.2859 1.0146 0.8836 0.122 Uiso 1 1 calc R . .
C58 C 0.1755(10) 0.9730(11) 0.9505(7) 0.114(6) Uani 1 1 d U . .
H58A H 0.1740 0.9455 0.9852 0.172 Uiso 1 1 calc R . .
H58B H 0.1206 0.9851 0.9391 0.172 Uiso 1 1 calc R . .
H58C H 0.2062 1.0204 0.9549 0.172 Uiso 1 1 calc R . .
C59 C 0.2447(6) 0.5921(6) 0.9000(4) 0.038(2) Uani 1 1 d U . .
C60 C 0.2157(7) 0.5294(7) 0.8723(5) 0.043(2) Uani 1 1 d U . .
C61 C 0.2663(7) 0.4669(7) 0.8609(5) 0.054(3) Uani 1 1 d U . .
H61 H 0.2466 0.4237 0.8417 0.065 Uiso 1 1 calc R . .
C62 C 0.3473(8) 0.4699(9) 0.8789(6) 0.069(3) Uani 1 1 d U . .
H62 H 0.3827 0.4283 0.8722 0.083 Uiso 1 1 calc R . .
C63 C 0.3730(9) 0.5321(8) 0.9053(6) 0.075(3) Uani 1 1 d U . .
H63 H 0.4278 0.5331 0.9160 0.091 Uiso 1 1 calc R . .
C64 C 0.3264(7) 0.5958(8) 0.9186(5) 0.060(3) Uani 1 1 d U . .
C65 C 0.1305(8) 0.5275(7) 0.8513(4) 0.055(3) Uani 1 1 d U . .
H65 H 0.1034 0.5765 0.8614 0.066 Uiso 1 1 calc R . .
C66 C 0.0837(8) 0.4610(9) 0.8769(6) 0.073(4) Uani 1 1 d U . .
H66A H 0.1027 0.4125 0.8616 0.109 Uiso 1 1 calc R . .
H66B H 0.0262 0.4671 0.8691 0.109 Uiso 1 1 calc R . .
H66C H 0.0921 0.4610 0.9163 0.109 Uiso 1 1 calc R . .
C67 C 0.1273(12) 0.5188(10) 0.7917(6) 0.110(5) Uani 1 1 d U . .
H67A H 0.1532 0.5630 0.7745 0.166 Uiso 1 1 calc R . .
H67B H 0.0712 0.5158 0.7799 0.166 Uiso 1 1 calc R . .
H67C H 0.1556 0.4719 0.7810 0.166 Uiso 1 1 calc R . .
C68 C 0.3599(7) 0.6601(9) 0.9478(6) 0.076(3) Uani 1 1 d U . .
H68 H 0.3230 0.7047 0.9426 0.092 Uiso 1 1 calc R . .
C69 C 0.3637(10) 0.6438(10) 1.0065(6) 0.106(5) Uani 1 1 d U . .
H69A H 0.4073 0.6075 1.0136 0.160 Uiso 1 1 calc R . .
H69B H 0.3126 0.6217 1.0185 0.160 Uiso 1 1 calc R . .
H69C H 0.3739 0.6914 1.0264 0.160 Uiso 1 1 calc R . .
C70 C 0.4429(8) 0.6842(10) 0.9295(7) 0.099(5) Uani 1 1 d U . .
H70A H 0.4813 0.6759 0.9592 0.149 Uiso 1 1 calc R . .
H70B H 0.4423 0.7385 0.9197 0.149 Uiso 1 1 calc R . .
H70C H 0.4589 0.6537 0.8979 0.149 Uiso 1 1 calc R . .
C1S C 0.8414(15) 0.6211(16) 0.9531(13) 0.075(4) Uani 0.50 1 d PU A 1
H1S1 H 0.8518 0.6555 0.9843 0.090 Uiso 0.50 1 calc PR A 1
H1S2 H 0.8154 0.5734 0.9657 0.090 Uiso 0.50 1 calc PR A 1
C2S C 0.9179(8) 0.6059(8) 0.9183(7) 0.089(4) Uani 1 1 d U . .
H2S1 H 0.9020 0.5898 0.8817 0.133 Uiso 1 1 calc R A 1
H2S2 H 0.9500 0.5655 0.9353 0.133 Uiso 1 1 calc R A 1
H2S3 H 0.9499 0.6529 0.9159 0.133 Uiso 1 1 calc R A 1
H2S4 H 0.9084 0.5811 0.8841 0.133 Uiso 1 1 d R A 2
H2S5 H 0.9060 0.5711 0.9473 0.133 Uiso 1 1 d R A 2
H2S6 H 0.9732 0.6212 0.9204 0.133 Uiso 1 1 d R A 2
C3S C 0.7175(15) 0.6832(16) 0.9383(12) 0.066(4) Uani 0.50 1 d PU A 1
H3S1 H 0.7294 0.7194 0.9681 0.079 Uiso 0.50 1 calc PR A 1
H3S2 H 0.6894 0.6376 0.9528 0.079 Uiso 0.50 1 calc PR A 1
C4S C 0.6694(7) 0.7223(8) 0.8901(5) 0.071(3) Uani 1 1 d U . .
H4S1 H 0.6899 0.7742 0.8842 0.107 Uiso 1 1 calc R A 1
H4S2 H 0.6122 0.7247 0.8994 0.107 Uiso 1 1 calc R A 1
H4S3 H 0.6763 0.6922 0.8568 0.107 Uiso 1 1 calc R A 1
H4S4 H 0.6552 0.7706 0.8741 0.107 Uiso 1 1 d R A 2
H4S5 H 0.6315 0.7098 0.9181 0.107 Uiso 1 1 d R A 2
H4S6 H 0.6685 0.6832 0.8627 0.107 Uiso 1 1 d R A 2
C5S C 0.2669(14) 0.8048(13) 0.3317(9) 0.052(4) Uani 0.50 1 d PU . .
H5S1 H 0.2859 0.8378 0.3016 0.062 Uiso 0.50 1 calc PR . .
H5S2 H 0.2531 0.8387 0.3625 0.062 Uiso 0.50 1 calc PR . .
C6S C 0.1991(13) 0.7684(15) 0.3153(11) 0.067(6) Uani 0.50 1 d PU . .
H6S1 H 0.2103 0.7392 0.2822 0.101 Uiso 0.50 1 calc PR . .
H6S2 H 0.1570 0.8062 0.3079 0.101 Uiso 0.50 1 calc PR . .
H6S3 H 0.1810 0.7335 0.3439 0.101 Uiso 0.50 1 calc PR . .
C7S C 0.3892(14) 0.7949(11) 0.3659(8) 0.044(4) Uani 0.50 1 d PU . .
H7S1 H 0.3739 0.8289 0.3964 0.053 Uiso 0.50 1 calc PR . .
H7S2 H 0.4143 0.8269 0.3373 0.053 Uiso 0.50 1 calc PR . .
C8S C 0.4447(15) 0.7411(13) 0.3842(10) 0.060(6) Uani 0.50 1 d PU . .
H8S1 H 0.4215 0.7123 0.4145 0.090 Uiso 0.50 1 calc PR . .
H8S2 H 0.4935 0.7673 0.3964 0.090 Uiso 0.50 1 calc PR . .
H8S3 H 0.4580 0.7059 0.3545 0.090 Uiso 0.50 1 calc PR . .
C1SB C 0.8698(17) 0.6654(15) 0.9219(14) 0.079(4) Uani 0.50 1 d PU A 2
H1S3 H 0.8954 0.7075 0.9013 0.095 Uiso 0.50 1 calc PR A 2
H1S4 H 0.8694 0.6812 0.9605 0.095 Uiso 0.50 1 calc PR A 2
C3SB C 0.7472(14) 0.7296(17) 0.9119(13) 0.072(4) Uani 0.50 1 d PU A 2
H3S3 H 0.7754 0.7723 0.8936 0.086 Uiso 0.50 1 calc PR A 2
H3S4 H 0.7432 0.7422 0.9510 0.086 Uiso 0.50 1 calc PR A 2
Mo1 Mo 0.37642(4) 0.77114(4) 0.75107(4) 0.02645(18) Uani 1 1 d . . .
N1 N 0.4361(4) 0.6556(4) 0.7647(3) 0.0275(18) Uani 1 1 d . . .
N2 N 0.3199(4) 0.7033(4) 0.6316(3) 0.0259(17) Uani 1 1 d . . .
N3 N 0.2312(4) 0.7256(4) 0.8354(3) 0.0239(15) Uani 1 1 d . . .
O1 O 0.2969(4) 0.9298(4) 0.7345(3) 0.046(2) Uani 1 1 d . . .
O2 O 0.4573(5) 0.8451(5) 0.8549(3) 0.063(2) Uani 1 1 d . . .
O3 O 0.5306(5) 0.8380(5) 0.6946(3) 0.061(2) Uani 1 1 d . . .
O1S O 0.7925(5) 0.6621(5) 0.9056(4) 0.074(2) Uani 1 1 d U . .
O2S O 0.3243(9) 0.7620(8) 0.3462(5) 0.044(3) Uani 0.50 1 d PU . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N2 C1 Mo1 173.2(8) . . ?
N3 C2 Mo1 170.1(7) . . ?
O1 C3 Mo1 175.1(8) . . ?
O2 C4 Mo1 176.2(9) . . ?
O3 C5 Mo1 176.3(9) . . ?
C7 C6 N1 126.9(10) . . ?
C6 C7 C8 118.3(11) . . ?
C9 C8 C7 119.2(11) . . ?
C8 C9 C10 117.8(11) . . ?
N1 C10 C9 123.5(11) . . ?
C12 C11 C16 124.3(9) . . ?
C12 C11 N2 117.5(9) . . ?
C16 C11 N2 118.1(8) . . ?
C11 C12 C13 115.6(10) . . ?
C11 C12 C17 123.0(9) . . ?
C13 C12 C17 121.3(9) . . ?
C14 C13 C12 120.4(10) . . ?
C13 C14 C15 122.5(9) . . ?
C16 C15 C14 117.9(10) . . ?
C11 C16 C15 119.0(9) . . ?
C11 C16 C29 121.6(8) . . ?
C15 C16 C29 119.4(9) . . ?
C22 C17 C18 117.9(10) . . ?
C22 C17 C12 121.7(9) . . ?
C18 C17 C12 120.3(10) . . ?
C19 C18 C17 119.6(11) . . ?
C19 C18 C23 119.9(11) . . ?
C17 C18 C23 120.4(11) . . ?
C20 C19 C18 118.3(10) . . ?
C21 C20 C19 123.1(12) . . ?
C20 C21 C22 120.3(13) . . ?
C17 C22 C21 120.7(11) . . ?
C17 C22 C26 120.2(9) . . ?
C21 C22 C26 119.1(11) . . ?
C18 C23 C25 111.8(10) . . ?
C18 C23 C24 111.1(12) . . ?
C25 C23 C24 106.8(10) . . ?
C28 C26 C27 112.2(9) . . ?
C28 C26 C22 111.3(9) . . ?
C27 C26 C22 111.6(9) . . ?
C30 C29 C34 120.1(10) . . ?
C30 C29 C16 120.6(8) . . ?
C34 C29 C16 119.3(10) . . ?
C31 C30 C29 119.8(11) . . ?
C31 C30 C35 120.2(11) . . ?
C29 C30 C35 120.0(9) . . ?
C30 C31 C32 117.9(13) . . ?
C33 C32 C31 123.1(12) . . ?
C34 C33 C32 117.2(13) . . ?
C33 C34 C29 121.8(13) . . ?
C33 C34 C38 117.1(12) . . ?
C29 C34 C38 121.0(11) . . ?
C37 C35 C30 112.8(9) . . ?
C37 C35 C36 110.9(10) . . ?
C30 C35 C36 110.8(9) . . ?
C40 C38 C34 112.1(10) . . ?
C40 C38 C39 107.5(11) . . ?
C34 C38 C39 107.5(12) . . ?
C42 C41 C46 122.4(9) . . ?
C42 C41 N3 120.3(9) . . ?
C46 C41 N3 117.2(9) . . ?
C41 C42 C43 120.0(10) . . ?
C41 C42 C47 122.0(8) . . ?
C43 C42 C47 117.7(10) . . ?
C42 C43 C44 119.2(11) . . ?
C45 C44 C43 118.7(10) . . ?
C46 C45 C44 122.5(11) . . ?
C45 C46 C41 117.0(10) . . ?
C45 C46 C59 120.6(10) . . ?
C41 C46 C59 122.1(8) . . ?
C48 C47 C52 122.3(12) . . ?
C48 C47 C42 118.6(10) . . ?
C52 C47 C42 119.0(11) . . ?
C49 C48 C47 117.8(12) . . ?
C49 C48 C53 119.3(12) . . ?
C47 C48 C53 122.9(11) . . ?
C50 C49 C48 120.8(13) . . ?
C51 C50 C49 120.6(13) . . ?
C50 C51 C52 121.4(13) . . ?
C51 C52 C47 116.9(13) . . ?
C51 C52 C56 121.9(12) . . ?
C47 C52 C56 120.9(12) . . ?
C48 C53 C54 114.7(11) . . ?
C48 C53 C55 111.6(10) . . ?
C54 C53 C55 106.7(12) . . ?
C52 C56 C57 112.1(12) . . ?
C52 C56 C58 109.3(12) . . ?
C57 C56 C58 108.9(12) . . ?
C60 C59 C64 121.7(11) . . ?
C60 C59 C46 121.8(9) . . ?
C64 C59 C46 116.4(10) . . ?
C59 C60 C61 120.4(11) . . ?
C59 C60 C65 121.1(10) . . ?
C61 C60 C65 118.4(11) . . ?
C60 C61 C62 118.5(13) . . ?
C63 C62 C61 119.0(13) . . ?
C62 C63 C64 125.8(15) . . ?
C63 C64 C59 114.6(14) . . ?
C63 C64 C68 121.4(12) . . ?
C59 C64 C68 124.0(12) . . ?
C67 C65 C60 112.0(13) . . ?
C67 C65 C66 108.2(11) . . ?
C60 C65 C66 110.8(10) . . ?
C64 C68 C69 110.8(12) . . ?
C64 C68 C70 114.8(14) . . ?
C69 C68 C70 107.8(11) . . ?
C2S C1S O1S 95.2(19) . . ?
C1SB C2S C1S 47.9(16) . . ?
O1S C3S C4S 97.1(18) . . ?
C3SB C4S C3S 44.7(14) . . ?
O2S C5S C6S 116(2) . . ?
O2S C7S C8S 111.5(17) . . ?
C2S C1SB O1S 122(2) . . ?
O1S C3SB C4S 112(2) . . ?
C3 Mo1 C4 87.7(4) . . ?
C3 Mo1 C5 89.1(4) . . ?
C4 Mo1 C5 84.3(5) . . ?
C3 Mo1 C2 89.6(4) . . ?
C4 Mo1 C2 86.3(4) . . ?
C5 Mo1 C2 170.6(4) . . ?
C3 Mo1 C1 92.8(4) . . ?
C4 Mo1 C1 174.0(4) . . ?
C5 Mo1 C1 89.7(4) . . ?
C2 Mo1 C1 99.7(3) . . ?
C3 Mo1 N1 179.3(3) . . ?
C4 Mo1 N1 92.9(3) . . ?
C5 Mo1 N1 91.3(4) . . ?
C2 Mo1 N1 90.1(3) . . ?
C1 Mo1 N1 86.6(3) . . ?
C6 N1 C10 114.3(9) . . ?
C6 N1 Mo1 126.0(6) . . ?
C10 N1 Mo1 119.7(7) . . ?
C1 N2 C11 170.3(9) . . ?
C2 N3 C41 169.8(9) . . ?
C1SB O1S C3SB 116.2(18) . . ?
C1SB O1S C3S 127.8(19) . . ?
C3SB O1S C3S 45.9(14) . . ?
C1SB O1S C1S 46.7(15) . . ?
C3SB O1S C1S 124.7(18) . . ?
C3S O1S C1S 98.0(16) . . ?
C5S O2S C7S 117.6(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.152(11) . ?
C1 Mo1 2.160(10) . ?
C2 N3 1.149(10) . ?
C2 Mo1 2.147(8) . ?
C3 O1 1.159(11) . ?
C3 Mo1 1.945(10) . ?
C4 O2 1.216(12) . ?
C4 Mo1 1.949(11) . ?
C5 O3 1.165(12) . ?
C5 Mo1 1.980(11) . ?
C6 C7 1.318(13) . ?
C6 N1 1.320(11) . ?
C7 C8 1.390(15) . ?
C8 C9 1.362(16) . ?
C9 C10 1.379(15) . ?
C10 N1 1.374(13) . ?
C11 C12 1.383(13) . ?
C11 C16 1.384(13) . ?
C11 N2 1.412(11) . ?
C12 C13 1.427(13) . ?
C12 C17 1.468(14) . ?
C13 C14 1.372(15) . ?
C14 C15 1.397(15) . ?
C15 C16 1.393(12) . ?
C16 C29 1.501(13) . ?
C17 C22 1.394(15) . ?
C17 C18 1.431(14) . ?
C18 C19 1.401(16) . ?
C18 C23 1.514(16) . ?
C19 C20 1.397(16) . ?
C20 C21 1.307(15) . ?
C21 C22 1.398(14) . ?
C22 C26 1.559(14) . ?
C23 C25 1.523(17) . ?
C23 C24 1.538(18) . ?
C26 C28 1.516(16) . ?
C26 C27 1.545(14) . ?
C29 C30 1.390(15) . ?
C29 C34 1.413(14) . ?
C30 C31 1.358(15) . ?
C30 C35 1.530(15) . ?
C31 C32 1.424(18) . ?
C32 C33 1.39(2) . ?
C33 C34 1.340(17) . ?
C34 C38 1.524(18) . ?
C35 C37 1.516(15) . ?
C35 C36 1.559(14) . ?
C38 C40 1.484(18) . ?
C38 C39 1.603(18) . ?
C41 C42 1.360(13) . ?
C41 C46 1.402(14) . ?
C41 N3 1.403(11) . ?
C42 C43 1.385(13) . ?
C42 C47 1.550(15) . ?
C43 C44 1.410(17) . ?
C44 C45 1.388(15) . ?
C45 C46 1.369(13) . ?
C46 C59 1.478(14) . ?
C47 C48 1.388(17) . ?
C47 C52 1.397(16) . ?
C48 C49 1.384(16) . ?
C48 C53 1.495(17) . ?
C49 C50 1.375(17) . ?
C50 C51 1.349(18) . ?
C51 C52 1.396(18) . ?
C52 C56 1.526(18) . ?
C53 C54 1.528(16) . ?
C53 C55 1.577(19) . ?
C56 C57 1.527(17) . ?
C56 C58 1.535(18) . ?
C59 C60 1.377(15) . ?
C59 C64 1.435(15) . ?
C60 C61 1.407(15) . ?
C60 C65 1.510(17) . ?
C61 C62 1.420(18) . ?
C62 C63 1.34(2) . ?
C63 C64 1.395(19) . ?
C64 C68 1.447(19) . ?
C65 C67 1.478(16) . ?
C65 C66 1.533(18) . ?
C68 C69 1.473(18) . ?
C68 C70 1.513(17) . ?
C1S C2S 1.56(3) . ?
C1S O1S 1.59(3) . ?
C2S C1SB 1.32(3) . ?
C3S O1S 1.53(3) . ?
C3S C4S 1.59(3) . ?
C4S C3SB 1.41(3) . ?
C5S O2S 1.27(2) . ?
C5S C6S 1.36(3) . ?
C7S O2S 1.32(2) . ?
C7S C8S 1.39(3) . ?
C1SB O1S 1.35(3) . ?
C3SB O1S 1.41(3) . ?
Mo1 N1 2.275(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127036
