#------------------------------------------------------------------------------
#$Date: 2026-02-27 01:24:05 +0100 (Fri 27 de Feb de 2026) $
#$Revision: 304647 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720353.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_7720353
loop_
_publ_author_name
'Škoch, Karel'
'Buziková, Michaela'
'Jakubczyk, Michal'
'Pattanamcheril Anilkumar, Krishna'
'Demel, Jan'
'Litecká, Miroslava'
_publ_section_title
;
 Molybdenum(VI) borano-imido complexes and their application as Lewis acid
 catalysts in homocoupling of diazo compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00469E
_journal_year                    2026
_chemical_formula_moiety         'C26 H25 B Cl3 Mo N4, C H2 Cl2'
_chemical_formula_sum            'C27 H27 B Cl5 Mo N4'
_chemical_formula_weight         691.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-05
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2026-01-05 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.883(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9751(4)
_cell_length_b                   10.6445(2)
_cell_length_c                   19.6815(5)
_cell_measurement_reflns_used    10267
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.9900
_cell_measurement_theta_min      3.1440
_cell_volume                     2924.07(12)
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -14.00   0.50    2.17    --  -49.42   0.00-180.00  214
  2  ω   -121.00 -95.00   0.50    2.17    --  -49.42 -77.00-150.00   52
  3  ω     -5.00  21.00   0.50    2.17    --  -49.42  19.00 -30.00   52
  4  ω   -121.00 -96.00   0.50    2.17    --  -49.42 -77.00-120.00   50
  5  ω   -118.00 -80.00   0.50    2.17    --  -49.42-125.00-150.00   76
  6  ω   -119.00 -93.00   0.50    2.17    --  -49.42 -77.00 -60.00   52
  7  ω   -125.00 -93.00   0.50    8.69    --  -90.00 -99.00 -60.00   64
  8  ω   -160.00-128.00   0.50    8.69    --  -90.00 -99.00 -60.00   64
  9  ω    -65.00 -21.00   0.50    8.69    --  -90.00 125.00  90.00   88
 10  ω    -66.00 -21.00   0.50    8.69    --  -90.00  57.00 -30.00   90
 11  ω    -66.00 -29.00   0.50    8.69    --  -90.00  57.00   0.00   74
 12  ω     98.00 174.00   0.50    8.69    --  104.56  38.00  90.00  152
 13  ω     93.00 176.00   0.50    8.69    --  104.56  57.00   0.00  166
 14  ω     73.00 102.00   0.50    8.69    --  104.56 -75.00-151.00   58
 15  ω     33.00  62.00   0.50    8.69    --  104.56 -57.00 -60.00   58
 16  ω     36.00  66.00   0.50    8.69    --  104.56 -57.00-150.00   60
 17  ω     39.00  66.00   0.50    8.69    --  104.56 -57.00-180.00   54
 18  ω     61.00 110.00   0.50    8.69    --  104.56 -99.00  60.00   98
 19  ω     33.00  64.00   0.50    8.69    --  104.56 -57.00-120.00   62
 20  ω    103.00 168.00   0.50    8.69    --  104.56  38.00  30.00  130
 21  ω     40.00  65.00   0.50    8.69    --  104.56 -57.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1092525000
_diffrn_orient_matrix_UB_12      0.0024323000
_diffrn_orient_matrix_UB_13      -0.0153223000
_diffrn_orient_matrix_UB_21      0.0074685000
_diffrn_orient_matrix_UB_22      -0.1199722000
_diffrn_orient_matrix_UB_23      -0.0431652000
_diffrn_orient_matrix_UB_31      -0.0144403000
_diffrn_orient_matrix_UB_32      -0.0807635000
_diffrn_orient_matrix_UB_33      0.0635808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.166
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.068
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0403
_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)+(0.0635P)²+2.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4541
_reflns_number_total             5166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00469e2.cif
_cod_data_source_block           ksk495-gg
_cod_database_code               7720353
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo Cl5 C27 B H27 N4'
_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.
;
_diffrn_oxdiff_digest_hkl
;
43dc4d0b0bb3b2a235f26e131226b54e50dcd0
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name KSK495.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15B) = Uanis(C15A)
Uanis(C14A) = Uanis(C14B)
Uanis(C12A) = Uanis(C12B)
3. Others
 Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(C16B)=Sof(H16C)=Sof(H16D)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=FVAR(2)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=1-FVAR(3)
 Sof(C15B)=Sof(H15C)=Sof(H15D)=FVAR(3)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=1-FVAR(4)
 Sof(C13B)=Sof(H13C)=Sof(H13D)=FVAR(4)
 Sof(C14B)=Sof(H14C)=Sof(H14D)=1-FVAR(5)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=FVAR(5)
4.a Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C15A(H15A,H15B), C13A(H13A,H13B), C16A(H16A,H16B), C14A(H14A,
 H14B), C16B(H16C,H16D), C14B(H14C,H14D), C13B(H13C,H13D), C15B(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C21(H21), C8(H8), C27(H27), C9(H9), C3(H3), C30(H30), C4(H4),
 C23(H23), C22(H22), C5(H5), C28(H28), C11(H11), C10(H10), C2(H2), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.840
_oxdiff_exptl_absorpt_empirical_full_min 0.483
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.84960(2) 0.25468(2) 0.35939(2) 0.02550(11) Uani 1 1 d . . . . .
Cl1 Cl 0.98066(5) 0.36992(7) 0.31499(4) 0.02968(18) Uani 1 1 d . . . . .
Cl2 Cl 0.75296(5) 0.10259(7) 0.41596(4) 0.03141(19) Uani 1 1 d . . . . .
Cl4 Cl 0.47179(13) 0.97465(14) 0.40650(7) 0.0840(4) Uani 1 1 d . . . . .
Cl5 Cl 0.34349(8) 0.75910(10) 0.38531(6) 0.0567(3) Uani 1 1 d . . . . .
N4 N 0.97409(19) 0.1089(2) 0.38227(13) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.91703(18) 0.2966(2) 0.46003(13) 0.0269(6) Uani 1 1 d . . . . .
C29 C 1.0731(2) -0.0661(3) 0.35667(17) 0.0311(7) Uani 1 1 d . . . . .
H29 H 1.086965 -0.133526 0.327118 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8817(2) 0.3865(3) 0.50005(17) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.824838 0.429108 0.484802 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6445(3) 0.5146(4) 0.4826(3) 0.0606(13) Uani 1 1 d . . . . .
H8 H 0.628893 0.429028 0.490074 0.073 Uiso 1 1 calc R U . . .
C1 C 0.7322(2) 0.7020(3) 0.34412(19) 0.0329(7) Uani 1 1 d . . . . .
C26 C 1.0282(2) 0.1294(3) 0.43948(15) 0.0259(6) Uani 1 1 d . . . . .
C27 C 1.1063(2) 0.0535(3) 0.45787(16) 0.0303(7) Uani 1 1 d . . . . .
H27 H 1.143634 0.069347 0.498631 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6353(3) 0.6012(5) 0.5338(3) 0.0691(15) Uani 1 1 d . . . . .
H9 H 0.615481 0.573462 0.576719 0.083 Uiso 1 1 calc R U . . .
C3 C 0.7970(2) 0.8058(3) 0.24973(19) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.817623 0.880052 0.228043 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6763(3) 0.5521(4) 0.4203(2) 0.0463(10) Uani 1 1 d . . . . .
C25 C 0.9970(2) 0.2344(3) 0.48246(17) 0.0272(7) Uani 1 1 d . . . . .
C30 C 0.9974(2) 0.0133(3) 0.34162(16) 0.0289(7) Uani 1 1 d . . . . .
H30 H 0.959921 0.000091 0.300641 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8013(3) 0.6910(3) 0.2163(2) 0.0406(8) Uani 1 1 d . . . . .
H4 H 0.826100 0.686162 0.172334 0.049 Uiso 1 1 calc R U . . .
N1 N 0.7356(2) 0.5911(2) 0.31022(16) 0.0349(7) Uani 1 1 d . . . . .
C12A C 0.5989(4) 0.4229(5) 0.3028(3) 0.0337(12) Uani 0.723(8) 1 d . . P A 1
H12A H 0.623185 0.392817 0.258764 0.040 Uiso 0.723(8) 1 calc R U P A 1
Cl3 Cl 0.81560(6) 0.15997(7) 0.25124(4) 0.0351(2) Uani 1 1 d . . . . .
N2 N 0.7686(2) 0.3730(2) 0.35739(15) 0.0340(6) Uani 1 1 d . . . . .
C23 C 1.0081(3) 0.3598(3) 0.58418(18) 0.0378(8) Uani 1 1 d . . . . .
H23 H 1.039883 0.382505 0.626183 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9247(3) 0.4192(3) 0.56227(18) 0.0376(8) Uani 1 1 d . . . . .
H22 H 0.897023 0.481791 0.589565 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7693(3) 0.5850(3) 0.2475(2) 0.0393(8) Uani 1 1 d . . . . .
H5 H 0.771057 0.506465 0.224638 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4228(3) 0.8386(5) 0.4428(2) 0.0607(12) Uani 1 1 d . . . . .
H31A H 0.475535 0.781190 0.457661 0.073 Uiso 1 1 calc R U . . .
H31B H 0.388310 0.862824 0.483497 0.073 Uiso 1 1 calc R U . . .
C28 C 1.1288(2) -0.0455(3) 0.41594(17) 0.0323(7) Uani 1 1 d . . . . .
H28 H 1.181694 -0.098693 0.427616 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6846(3) 0.7711(4) 0.4619(2) 0.0431(9) Uani 1 1 d . . . . .
H11 H 0.696257 0.857615 0.453848 0.052 Uiso 1 1 calc R U . . .
B1 B 0.6918(3) 0.4773(4) 0.3516(3) 0.0447(11) Uani 1 1 d . . . . .
C6 C 0.6969(2) 0.6812(3) 0.4116(2) 0.0372(8) Uani 1 1 d . . . . .
C10 C 0.6545(3) 0.7296(5) 0.5243(3) 0.0584(12) Uani 1 1 d . . . . .
H10 H 0.647036 0.787553 0.560399 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7631(2) 0.8124(3) 0.31379(19) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.760738 0.890470 0.337068 0.040 Uiso 1 1 calc R U . . .
C24 C 1.0449(3) 0.2665(3) 0.54408(18) 0.0337(7) Uani 1 1 d . . . . .
H24 H 1.102374 0.224402 0.558360 0.040 Uiso 1 1 calc R U . . .
C15A C 0.4243(10) 0.4499(17) 0.2751(8) 0.050(3) Uani 0.65(3) 1 d . . P A 1
H15A H 0.374429 0.483630 0.304170 0.061 Uiso 0.65(3) 1 calc R U P A 1
H15B H 0.400989 0.455914 0.226906 0.061 Uiso 0.65(3) 1 calc R U P A 1
C13A C 0.5455(4) 0.3158(5) 0.3353(3) 0.0460(17) Uani 0.734(11) 1 d . . P A 1
H13A H 0.536476 0.332902 0.383972 0.055 Uiso 0.734(11) 1 calc R U P A 1
H13B H 0.580577 0.235550 0.331170 0.055 Uiso 0.734(11) 1 calc R U P A 1
C16A C 0.5203(4) 0.5228(6) 0.2874(6) 0.046(2) Uani 0.68(2) 1 d . . P A 1
H16A H 0.534893 0.571924 0.246516 0.056 Uiso 0.68(2) 1 calc R U P A 1
H16B H 0.516075 0.581175 0.326298 0.056 Uiso 0.68(2) 1 calc R U P A 1
C14A C 0.4489(5) 0.3117(7) 0.2946(4) 0.0541(18) Uani 0.667(10) 1 d . . P A 1
H14A H 0.398754 0.275550 0.322486 0.065 Uiso 0.667(10) 1 calc R U P A 1
H14B H 0.453802 0.259743 0.253158 0.065 Uiso 0.667(10) 1 calc R U P A 1
C16B C 0.5103(8) 0.5352(11) 0.3356(13) 0.045(6) Uani 0.32(2) 1 d . . P A 2
H16C H 0.476872 0.544448 0.378489 0.053 Uiso 0.32(2) 1 calc R U P A 2
H16D H 0.539111 0.616976 0.324145 0.053 Uiso 0.32(2) 1 calc R U P A 2
C14B C 0.4654(10) 0.3624(15) 0.2621(10) 0.0541(18) Uani 0.333(10) 1 d . . P A 2
H14C H 0.447862 0.342485 0.213969 0.065 Uiso 0.333(10) 1 calc R U P A 2
H14D H 0.434043 0.301699 0.291971 0.065 Uiso 0.333(10) 1 calc R U P A 2
C13B C 0.5775(10) 0.3644(15) 0.2764(8) 0.037(4) Uani 0.266(11) 1 d . . P A 2
H13C H 0.603878 0.278253 0.280531 0.045 Uiso 0.266(11) 1 calc R U P A 2
H13D H 0.609879 0.409749 0.240095 0.045 Uiso 0.266(11) 1 calc R U P A 2
C12B C 0.5872(9) 0.4334(12) 0.3427(9) 0.0337(12) Uani 0.277(8) 1 d . . P A 2
H12B H 0.572343 0.375308 0.380715 0.040 Uiso 0.277(8) 1 calc R U P A 2
C15B C 0.4416(18) 0.492(3) 0.2788(16) 0.050(3) Uani 0.35(3) 1 d . . P A 2
H15C H 0.374882 0.496587 0.293415 0.061 Uiso 0.35(3) 1 calc R U P A 2
H15D H 0.447120 0.546187 0.238424 0.061 Uiso 0.35(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 -9 0.0562
1 4 10 0.0437
-1 -4 -10 0.1012
9 0 -4 0.0502
-1 4 -10 0.0588
-9 1 2 0.0455
1 -4 10 0.0593
7 -3 5 0.0625
-5 -3 9 0.0600
-2 4 -9 0.0510
-2 -7 -2 0.0880
0 1 13 0.0468
3 -6 -3 0.0950
7 -5 -1 0.0768
7 4 -5 0.0417
8 1 4 0.0386
-7 0 -8 0.0600
-8 -3 1 0.0600
7 0 7 0.0448
-7 -3 -6 0.0719
-7 -5 1 0.0668
-5 -6 -3 0.0738
6 2 9 0.0366
7 4 2 0.0389
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
Cl1 Mo1 Cl2 164.35(3) . . ?
N4 Mo1 Cl1 80.62(7) . . ?
N4 Mo1 Cl2 83.98(7) . . ?
N4 Mo1 Cl3 90.24(6) . . ?
N3 Mo1 Cl1 85.64(7) . . ?
N3 Mo1 Cl2 86.84(7) . . ?
N3 Mo1 N4 71.48(9) . . ?
N3 Mo1 Cl3 161.71(7) . . ?
Cl3 Mo1 Cl1 90.72(3) . . ?
Cl3 Mo1 Cl2 92.13(3) . . ?
N2 Mo1 Cl1 97.63(10) . . ?
N2 Mo1 Cl2 96.93(10) . . ?
N2 Mo1 N4 168.65(12) . . ?
N2 Mo1 N3 97.23(12) . . ?
N2 Mo1 Cl3 101.02(10) . . ?
C26 N4 Mo1 115.59(19) . . ?
C26 N4 C30 118.6(3) . . ?
C30 N4 Mo1 125.7(2) . . ?
C21 N3 Mo1 121.2(2) . . ?
C21 N3 C25 118.5(3) . . ?
C25 N3 Mo1 120.3(2) . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.5(3) . . ?
C28 C29 H29 120.7 . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.7(3) . . ?
C22 C21 H21 118.6 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
N1 C1 C6 109.8(3) . . ?
N1 C1 C2 120.2(3) . . ?
C2 C1 C6 130.0(3) . . ?
N4 C26 C27 121.7(3) . . ?
N4 C26 C25 115.7(3) . . ?
C27 C26 C25 122.6(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C8 C7 B1 132.2(4) . . ?
C8 C7 C6 117.6(4) . . ?
C6 C7 B1 110.1(3) . . ?
N3 C25 C26 116.4(3) . . ?
N3 C25 C24 121.0(3) . . ?
C24 C25 C26 122.6(3) . . ?
N4 C30 C29 123.0(3) . . ?
N4 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C1 N1 B1 112.6(3) . . ?
C5 N1 C1 121.1(3) . . ?
C5 N1 B1 126.2(3) . . ?
B1 C12A H12A 108.6 . . ?
C13A C12A H12A 108.6 . . ?
C13A C12A B1 113.6(5) . . ?
C13A C12A C16A 103.9(5) . . ?
C16A C12A H12A 108.6 . . ?
C16A C12A B1 113.4(5) . . ?
B1 N2 Mo1 176.5(3) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C4 C5 H5 119.7 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 H5 119.7 . . ?
Cl4 C31 H31A 109.2 . . ?
Cl4 C31 H31B 109.2 . . ?
Cl5 C31 Cl4 112.2(3) . . ?
Cl5 C31 H31A 109.2 . . ?
Cl5 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.4 . . ?
C6 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C6 117.6(4) . . ?
C7 B1 N1 97.2(3) . . ?
C7 B1 C12A 121.5(4) . . ?
N1 B1 C12A 106.0(4) . . ?
N2 B1 C7 114.8(4) . . ?
N2 B1 N1 107.5(3) . . ?
N2 B1 C12A 108.0(3) . . ?
C12B B1 C7 94.5(7) . . ?
C12B B1 N1 124.0(7) . . ?
C12B B1 N2 116.3(6) . . ?
C7 C6 C1 109.8(3) . . ?
C11 C6 C1 127.1(3) . . ?
C11 C6 C7 123.1(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
H15A C15A H15B 108.9 . . ?
C16A C15A H15A 110.8 . . ?
C16A C15A H15B 110.8 . . ?
C14A C15A H15A 110.8 . . ?
C14A C15A H15B 110.8 . . ?
C14A C15A C16A 104.8(8) . . ?
C12A C13A H13A 111.0 . . ?
C12A C13A H13B 111.0 . . ?
C12A C13A C14A 103.8(5) . . ?
H13A C13A H13B 109.0 . . ?
C14A C13A H13A 111.0 . . ?
C14A C13A H13B 111.0 . . ?
C12A C16A C15A 106.6(7) . . ?
C12A C16A H16A 110.4 . . ?
C12A C16A H16B 110.4 . . ?
C15A C16A H16A 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
C15A C14A H14A 110.5 . . ?
C15A C14A H14B 110.5 . . ?
C13A C14A C15A 106.2(8) . . ?
C13A C14A H14A 110.5 . . ?
C13A C14A H14B 110.5 . . ?
H14A C14A H14B 108.7 . . ?
H16C C16B H16D 108.7 . . ?
C12B C16B H16C 110.6 . . ?
C12B C16B H16D 110.6 . . ?
C15B C16B H16C 110.6 . . ?
C15B C16B H16D 110.6 . . ?
C15B C16B C12B 105.6(18) . . ?
H14C C14B H14D 109.4 . . ?
C13B C14B H14C 111.7 . . ?
C13B C14B H14D 111.7 . . ?
C15B C14B H14C 111.7 . . ?
C15B C14B H14D 111.7 . . ?
C15B C14B C13B 100.6(14) . . ?
C14B C13B H13C 111.4 . . ?
C14B C13B H13D 111.4 . . ?
H13C C13B H13D 109.2 . . ?
C12B C13B C14B 102.0(11) . . ?
C12B C13B H13C 111.4 . . ?
C12B C13B H13D 111.4 . . ?
B1 C12B H12B 109.6 . . ?
C16B C12B B1 117.1(10) . . ?
C16B C12B H12B 109.6 . . ?
C13B C12B B1 107.0(11) . . ?
C13B C12B C16B 103.6(14) . . ?
C13B C12B H12B 109.6 . . ?
C16B C15B H15C 110.1 . . ?
C16B C15B H15D 110.1 . . ?
C14B C15B C16B 108(2) . . ?
C14B C15B H15C 110.1 . . ?
C14B C15B H15D 110.1 . . ?
H15C C15B H15D 108.4 . . ?
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
Mo1 Cl1 2.4050(8) . ?
Mo1 Cl2 2.4158(8) . ?
Mo1 N4 2.358(3) . ?
Mo1 N3 2.196(3) . ?
Mo1 Cl3 2.3814(8) . ?
Mo1 N2 1.692(3) . ?
Cl4 C31 1.767(5) . ?
Cl5 C31 1.761(5) . ?
N4 C26 1.342(4) . ?
N4 C30 1.344(4) . ?
N3 C21 1.349(4) . ?
N3 C25 1.354(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(5) . ?
C29 C28 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(8) . ?
C8 C7 1.384(6) . ?
C1 N1 1.357(4) . ?
C1 C6 1.457(5) . ?
C1 C2 1.397(5) . ?
C26 C27 1.391(5) . ?
C26 C25 1.480(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C3 C2 1.371(5) . ?
C7 B1 1.594(7) . ?
C7 C6 1.417(5) . ?
C25 C24 1.397(5) . ?
C30 H30 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
N1 C5 1.345(5) . ?
N1 B1 1.599(5) . ?
C12A H12A 1.0000 . ?
C12A B1 1.678(7) . ?
C12A C13A 1.520(8) . ?
C12A C16A 1.547(7) . ?
N2 B1 1.545(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(5) . ?
C23 C24 1.384(5) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C28 H28 0.9500 . ?
C11 H11 0.9500 . ?
C11 C6 1.394(6) . ?
C11 C10 1.390(7) . ?
B1 C12B 1.536(14) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C24 H24 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.558(18) . ?
C15A C14A 1.554(18) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.536(8) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C12B 1.528(17) . ?
C16B C15B 1.51(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C13B 1.58(2) . ?
C14B C15B 1.46(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C12B 1.50(2) . ?
C12B H12B 1.0000 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N4 C26 C27 -177.6(2) . . . . ?
Mo1 N4 C26 C25 4.7(3) . . . . ?
Mo1 N4 C30 C29 177.6(2) . . . . ?
Mo1 N3 C21 C22 -177.0(3) . . . . ?
Mo1 N3 C25 C26 -6.8(4) . . . . ?
Mo1 N3 C25 C24 175.1(2) . . . . ?
N4 C26 C27 C28 0.2(5) . . . . ?
N4 C26 C25 N3 1.0(4) . . . . ?
N4 C26 C25 C24 179.0(3) . . . . ?
N3 C21 C22 C23 1.3(5) . . . . ?
N3 C25 C24 C23 2.6(5) . . . . ?
C21 N3 C25 C26 174.9(3) . . . . ?
C21 N3 C25 C24 -3.2(5) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C8 C7 B1 N1 -176.4(4) . . . . ?
C8 C7 B1 C12A 69.8(6) . . . . ?
C8 C7 B1 N2 -63.4(6) . . . . ?
C8 C7 B1 C12B 58.4(8) . . . . ?
C8 C7 C6 C1 178.1(4) . . . . ?
C8 C7 C6 C11 -1.4(6) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
C1 N1 B1 C7 -6.8(4) . . . . ?
C1 N1 B1 C12A 119.0(4) . . . . ?
C1 N1 B1 N2 -125.7(3) . . . . ?
C1 N1 B1 C12B 93.6(8) . . . . ?
C26 N4 C30 C29 1.4(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C26 C25 C24 C23 -175.4(3) . . . . ?
C27 C26 C25 N3 -176.8(3) . . . . ?
C27 C26 C25 C24 1.3(5) . . . . ?
C9 C8 C7 B1 -178.2(4) . . . . ?
C9 C8 C7 C6 -1.1(6) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C7 C8 C9 C10 2.1(7) . . . . ?
C7 B1 C12B C16B 60.5(16) . . . . ?
C7 B1 C12B C13B 176.1(9) . . . . ?
C25 N3 C21 C22 1.2(5) . . . . ?
C25 C26 C27 C28 177.8(3) . . . . ?
C30 N4 C26 C27 -0.9(4) . . . . ?
C30 N4 C26 C25 -178.7(3) . . . . ?
C30 C29 C28 C27 0.2(5) . . . . ?
C4 C3 C2 C1 -0.7(5) . . . . ?
N1 C1 C6 C7 -0.5(4) . . . . ?
N1 C1 C6 C11 179.0(3) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
N1 B1 C12B C16B -41.4(18) . . . . ?
N1 B1 C12B C13B 74.3(11) . . . . ?
C12A C13A C14A C15A -34.0(8) . . . . ?
N2 B1 C12B C16B -178.9(13) . . . . ?
N2 B1 C12B C13B -63.3(12) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C5 N1 B1 C7 175.9(3) . . . . ?
C5 N1 B1 C12A -58.3(4) . . . . ?
C5 N1 B1 N2 57.0(5) . . . . ?
C5 N1 B1 C12B -83.7(8) . . . . ?
C28 C29 C30 N4 -1.0(5) . . . . ?
B1 C7 C6 C1 -4.1(4) . . . . ?
B1 C7 C6 C11 176.3(3) . . . . ?
B1 N1 C5 C4 177.1(3) . . . . ?
B1 C12A C13A C14A 162.2(4) . . . . ?
B1 C12A C16A C15A -152.8(8) . . . . ?
C6 C1 N1 C5 -177.5(3) . . . . ?
C6 C1 N1 B1 5.1(4) . . . . ?
C6 C1 C2 C3 177.4(3) . . . . ?
C6 C7 B1 N1 6.3(4) . . . . ?
C6 C7 B1 C12A -107.5(4) . . . . ?
C6 C7 B1 N2 119.3(3) . . . . ?
C6 C7 B1 C12B -118.9(6) . . . . ?
C6 C11 C10 C9 -1.8(6) . . . . ?
C10 C11 C6 C1 -176.6(4) . . . . ?
C10 C11 C6 C7 2.8(6) . . . . ?
C2 C1 N1 C5 0.7(5) . . . . ?
C2 C1 N1 B1 -176.8(3) . . . . ?
C2 C1 C6 C7 -178.5(3) . . . . ?
C2 C1 C6 C11 1.0(6) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C24 C23 C22 C21 -1.9(5) . . . . ?
C13A C12A B1 C7 -68.9(5) . . . . ?
C13A C12A B1 N1 -178.1(4) . . . . ?
C13A C12A B1 N2 67.0(5) . . . . ?
C13A C12A C16A C15A -29.1(10) . . . . ?
C16A C12A B1 C7 49.4(7) . . . . ?
C16A C12A B1 N1 -59.8(6) . . . . ?
C16A C12A B1 N2 -174.8(6) . . . . ?
C16A C12A C13A C14A 38.6(7) . . . . ?
C16A C15A C14A C13A 15.7(11) . . . . ?
C14A C15A C16A C12A 8.1(12) . . . . ?
C14B C13B C12B B1 -162.9(11) . . . . ?
C14B C13B C12B C16B -38.6(14) . . . . ?
C13B C14B C15B C16B -33(2) . . . . ?
C12B C16B C15B C14B 10(2) . . . . ?
C15B C16B C12B B1 136.4(17) . . . . ?
C15B C16B C12B C13B 19.0(19) . . . . ?
C15B C14B C13B C12B 44.5(19) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.7675 4.9218 -8.7388 -0.0472 -0.2001 -0.9786
0.7749 4.3431 9.8095 -0.2244 -0.9387 0.2617
-0.7373 -4.2353 -9.9762 0.2231 0.9332 -0.2816
8.7461 0.1920 -3.9525 -0.8945 0.2129 -0.3931
-0.6093 4.1079 -10.1898 0.2327 -0.0575 -0.9708
-8.9660 0.5078 2.2628 0.9461 -0.2256 0.2323
0.8779 -4.1203 10.1151 -0.2609 0.0643 0.9632
7.1206 -3.0688 5.0057 -0.8621 0.2053 0.4633
-5.3840 -2.7844 9.2693 0.4394 -0.1063 0.8920
-2.4999 4.0988 -9.4838 0.4284 -0.1010 -0.8979
-1.8093 -6.7146 -1.5191 0.2046 0.8576 0.4718
-0.2496 1.1265 12.6024 -0.1631 -0.6810 0.7139
2.8358 -6.3460 -3.3118 -0.2745 0.9255 0.2610
6.5892 -4.7253 -1.3362 -0.7109 0.6738 0.2015
6.6893 3.8931 -5.2192 -0.6414 -0.1918 -0.7429
8.2560 1.4798 3.9197 -0.9585 -0.2851 0.0105
-6.5814 0.4711 -8.2683 0.8469 0.2512 -0.4687
-8.0849 -3.0998 1.3052 0.8558 0.2552 0.4501
7.2603 0.1209 7.1250 -0.9021 -0.2678 0.3384
-6.7053 -2.8839 -6.2603 0.8215 0.5661 -0.0683
-6.6219 -4.7158 0.8373 0.6992 0.4802 0.5297
-4.9705 -5.5046 -2.9013 0.5741 0.7485 0.3319
6.0083 1.7951 8.5357 -0.7828 -0.5389 0.3110
6.9642 4.2279 1.9100 -0.7798 -0.5377 -0.3206
