# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2214148'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 Cl4 N4 W, 4(C H Cl3)'
_chemical_formula_sum            'C26 H44 Cl16 N4 W'
_chemical_formula_weight         1163.69

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'
N N 0.0311 0.0180 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1142(2)
_cell_length_b                   11.0375(2)
_cell_length_c                   12.2193(3)
_cell_angle_alpha                116.175(2)
_cell_angle_beta                 98.184(2)
_cell_angle_gamma                95.091(2)
_cell_volume                     1075.94(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16490
_cell_measurement_theta_min      4.1170
_cell_measurement_theta_max      79.4990

_exptl_crystal_description       block
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    14.331
_shelx_estimated_absorpt_T_min   0.124
_shelx_estimated_absorpt_T_max   0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22370
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.117
_diffrn_reflns_theta_max         80.227
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4589
_reflns_number_gt                4529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+1.2208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4589
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
W001 W 0.500000 0.500000 0.000000 0.01204(6) Uani 1 2 d S . P . .
Cl02 Cl 0.60987(7) 0.73486(6) 0.09240(5) 0.01678(12) Uani 1 1 d . . . . .
Cl03 Cl 0.67911(6) 0.48569(6) 0.15212(5) 0.01587(12) Uani 1 1 d . . . . .
Cl04 Cl 0.49451(8) 1.19382(8) 0.53881(7) 0.02931(15) Uani 1 1 d . . . . .
Cl05 Cl 0.08324(8) 0.95540(8) 0.81374(7) 0.03032(16) Uani 1 1 d . . . . .
Cl06 Cl 0.20117(8) 1.26013(8) 0.48731(7) 0.02869(16) Uani 1 1 d . . . . .
Cl07 Cl 0.22909(9) 1.04327(7) 0.55620(7) 0.02824(15) Uani 1 1 d . . . . .
Cl08 Cl 0.20968(8) 0.76062(8) 0.61831(7) 0.02867(15) Uani 1 1 d . . . . .
Cl09 Cl 0.36438(9) 0.87553(8) 0.87595(7) 0.03110(16) Uani 1 1 d . . . . .
N00A N 0.2883(2) 0.4812(2) 0.19256(19) 0.0140(4) Uani 1 1 d . . . . .
N00B N 0.2432(2) 0.6493(2) 0.15396(19) 0.0140(4) Uani 1 1 d . . . . .
C00C C 0.0302(3) 0.7308(3) 0.2724(3) 0.0208(5) Uani 1 1 d . . . . .
H00A H -0.061076 0.695529 0.207097 0.031 Uiso 1 1 calc R U . . .
H00B H 0.070013 0.824461 0.290073 0.031 Uiso 1 1 calc R U . . .
H00C H 0.006229 0.731065 0.348161 0.031 Uiso 1 1 calc R U . . .
C00D C 0.1460(3) 0.6411(3) 0.2294(2) 0.0158(5) Uani 1 1 d . . . . .
C00E C 0.3605(3) 0.3706(3) 0.2032(2) 0.0159(5) Uani 1 1 d . . . . .
H00E H 0.435556 0.350406 0.147879 0.019 Uiso 1 1 calc R U . . .
C00F C 0.3325(3) 0.5502(3) 0.1297(2) 0.0132(5) Uani 1 1 d . . . . .
C00G C 0.2479(3) 0.7508(3) 0.1054(2) 0.0166(5) Uani 1 1 d . . . . .
H00G H 0.321248 0.727070 0.048591 0.020 Uiso 1 1 calc R U . . .
C00H C 0.4493(3) 0.4192(3) 0.3351(2) 0.0197(5) Uani 1 1 d . . . . .
H00D H 0.500388 0.346059 0.338477 0.030 Uiso 1 1 calc R U . . .
H00F H 0.380425 0.442389 0.393289 0.030 Uiso 1 1 calc R U . . .
H00H H 0.524153 0.500312 0.358229 0.030 Uiso 1 1 calc R U . . .
C00I C 0.1731(3) 0.5358(3) 0.2533(2) 0.0166(5) Uani 1 1 d . . . . .
C00J C 0.0901(3) 0.4810(3) 0.3236(3) 0.0210(5) Uani 1 1 d . . . . .
H00I H 0.030361 0.390833 0.265662 0.032 Uiso 1 1 calc R U . . .
H00J H 0.023304 0.543832 0.364884 0.032 Uiso 1 1 calc R U . . .
H00K H 0.162321 0.472348 0.386254 0.032 Uiso 1 1 calc R U . . .
C00K C 0.2494(3) 0.2377(3) 0.1548(3) 0.0198(5) Uani 1 1 d . . . . .
H00L H 0.186042 0.218877 0.075297 0.030 Uiso 1 1 calc R U . . .
H00M H 0.185867 0.246708 0.215373 0.030 Uiso 1 1 calc R U . . .
H00N H 0.304763 0.162024 0.142500 0.030 Uiso 1 1 calc R U . . .
C00L C 0.3101(3) 0.8966(3) 0.2092(3) 0.0213(5) Uani 1 1 d . . . . .
H00O H 0.335338 0.956495 0.172264 0.032 Uiso 1 1 calc R U . . .
H00P H 0.400596 0.895590 0.262545 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.233942 0.930812 0.259186 0.032 Uiso 1 1 calc R U . . .
C00M C 0.0974(3) 0.7375(3) 0.0259(3) 0.0230(6) Uani 1 1 d . . . . .
H00R H 0.108662 0.793959 -0.016709 0.035 Uiso 1 1 calc R U . . .
H00S H 0.023616 0.768479 0.079113 0.035 Uiso 1 1 calc R U . . .
H00T H 0.062679 0.641476 -0.035958 0.035 Uiso 1 1 calc R U . . .
C00N C 0.2508(3) 0.9070(3) 0.7654(3) 0.0231(6) Uani 1 1 d . . . . .
H1A H 0.300(4) 0.976(4) 0.760(3) 0.017(8) Uiso 1 1 d . . . . .
C00O C 0.3163(3) 1.2040(3) 0.5785(3) 0.0208(5) Uani 1 1 d . . . . .
H1 H 0.332(3) 1.269(3) 0.662(3) 0.011(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 C00F 2.283(2) 2_665 ?
W001 C00F 2.283(2) . ?
W001 Cl03 2.3635(6) 2_665 ?
W001 Cl03 2.3635(6) . ?
W001 Cl02 2.3733(6) . ?
W001 Cl02 2.3734(6) 2_665 ?
Cl04 C00O 1.759(3) . ?
Cl05 C00N 1.757(3) . ?
Cl06 C00O 1.766(3) . ?
Cl07 C00O 1.765(3) . ?
Cl08 C00N 1.767(3) . ?
Cl09 C00N 1.760(3) . ?
N00A C00F 1.372(3) . ?
N00A C00I 1.399(3) . ?
N00A C00E 1.483(3) . ?
N00B C00F 1.374(3) . ?
N00B C00D 1.391(3) . ?
N00B C00G 1.481(3) . ?
C00C C00D 1.501(4) . ?
C00C H00A 0.9800 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00D C00I 1.353(4) . ?
C00E C00K 1.526(4) . ?
C00E C00H 1.526(4) . ?
C00E H00E 1.0000 . ?
C00G C00M 1.519(4) . ?
C00G C00L 1.533(4) . ?
C00G H00G 1.0000 . ?
C00H H00D 0.9800 . ?
C00H H00F 0.9800 . ?
C00H H00H 0.9800 . ?
C00I C00J 1.496(4) . ?
C00J H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00N H1A 0.88(4) . ?
C00O H1 0.93(3) . ?

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
C00F W001 C00F 180.0 2_665 . ?
C00F W001 Cl03 90.46(6) 2_665 2_665 ?
C00F W001 Cl03 89.54(6) . 2_665 ?
C00F W001 Cl03 89.54(6) 2_665 . ?
C00F W001 Cl03 90.46(6) . . ?
Cl03 W001 Cl03 180.00(3) 2_665 . ?
C00F W001 Cl02 89.25(6) 2_665 . ?
C00F W001 Cl02 90.75(6) . . ?
Cl03 W001 Cl02 93.97(2) 2_665 . ?
Cl03 W001 Cl02 86.03(2) . . ?
C00F W001 Cl02 90.75(6) 2_665 2_665 ?
C00F W001 Cl02 89.25(6) . 2_665 ?
Cl03 W001 Cl02 86.03(2) 2_665 2_665 ?
Cl03 W001 Cl02 93.97(2) . 2_665 ?
Cl02 W001 Cl02 180.0 . 2_665 ?
C00F N00A C00I 111.0(2) . . ?
C00F N00A C00E 124.7(2) . . ?
C00I N00A C00E 124.1(2) . . ?
C00F N00B C00D 111.1(2) . . ?
C00F N00B C00G 124.8(2) . . ?
C00D N00B C00G 124.1(2) . . ?
C00D C00C H00A 109.5 . . ?
C00D C00C H00B 109.5 . . ?
H00A C00C H00B 109.5 . . ?
C00D C00C H00C 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C00I C00D N00B 107.1(2) . . ?
C00I C00D C00C 127.0(2) . . ?
N00B C00D C00C 125.9(2) . . ?
N00A C00E C00K 112.4(2) . . ?
N00A C00E C00H 111.1(2) . . ?
C00K C00E C00H 113.4(2) . . ?
N00A C00E H00E 106.5 . . ?
C00K C00E H00E 106.5 . . ?
C00H C00E H00E 106.5 . . ?
N00A C00F N00B 104.1(2) . . ?
N00A C00F W001 128.04(18) . . ?
N00B C00F W001 127.69(17) . . ?
N00B C00G C00M 111.4(2) . . ?
N00B C00G C00L 111.9(2) . . ?
C00M C00G C00L 113.9(2) . . ?
N00B C00G H00G 106.3 . . ?
C00M C00G H00G 106.3 . . ?
C00L C00G H00G 106.3 . . ?
C00E C00H H00D 109.5 . . ?
C00E C00H H00F 109.5 . . ?
H00D C00H H00F 109.5 . . ?
C00E C00H H00H 109.5 . . ?
H00D C00H H00H 109.5 . . ?
H00F C00H H00H 109.5 . . ?
C00D C00I N00A 106.7(2) . . ?
C00D C00I C00J 127.2(2) . . ?
N00A C00I C00J 126.0(2) . . ?
C00I C00J H00I 109.5 . . ?
C00I C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C00I C00J H00K 109.5 . . ?
H00I C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C00E C00K H00L 109.5 . . ?
C00E C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00E C00K H00N 109.5 . . ?
H00L C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C00G C00L H00O 109.5 . . ?
C00G C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00G C00L H00Q 109.5 . . ?
H00O C00L H00Q 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
C00G C00M H00R 109.5 . . ?
C00G C00M H00S 109.5 . . ?
H00R C00M H00S 109.5 . . ?
C00G C00M H00T 109.5 . . ?
H00R C00M H00T 109.5 . . ?
H00S C00M H00T 109.5 . . ?
Cl05 C00N Cl09 110.58(16) . . ?
Cl05 C00N Cl08 110.14(16) . . ?
Cl09 C00N Cl08 110.58(17) . . ?
Cl05 C00N H1A 108(2) . . ?
Cl09 C00N H1A 108(2) . . ?
Cl08 C00N H1A 109(2) . . ?
Cl04 C00O Cl07 110.68(16) . . ?
Cl04 C00O Cl06 110.19(16) . . ?
Cl07 C00O Cl06 109.63(16) . . ?
Cl04 C00O H1 106.7(19) . . ?
Cl07 C00O H1 111.0(19) . . ?
Cl06 C00O H1 108.6(19) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.102



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2214154'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H46 Cl4 Mo N2 S'
_chemical_formula_sum            'C31 H46 Cl4 Mo N2 S'
_chemical_formula_weight         716.50

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6290(2)
_cell_length_b                   19.3196(2)
_cell_length_c                   16.1826(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.230(2)
_cell_angle_gamma                90
_cell_volume                     3508.02(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18984
_cell_measurement_theta_min      3.6120
_cell_measurement_theta_max      77.5830

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.578
_shelx_estimated_absorpt_T_min   0.220
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36072
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         77.594
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7360
_reflns_number_gt                6496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The ADPs of the threefold disordered SEt2 and the twofold disordered isopropylphenyl and MoCl4 groups
were restrained to the same value using SIMU and RIGU as rigid-body restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+2.8426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7360
_refine_ls_number_parameters     535
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N007 N 0.18888(18) 0.68031(10) 0.80435(14) 0.0329(4) Uani 1 1 d . . . . .
N008 N 0.36930(19) 0.71344(11) 0.82121(13) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.2838(2) 0.67306(11) 0.76954(14) 0.0285(4) Uani 1 1 d . . . . .
C00A C 0.0683(2) 0.65383(14) 0.77579(18) 0.0387(5) Uani 1 1 d . . . . .
C00B C 0.0368(2) 0.59744(13) 0.81865(17) 0.0385(5) Uani 1 1 d . . . . .
C00C C 0.3294(3) 0.74351(13) 0.88617(18) 0.0440(6) Uani 1 1 d . . . . .
H00C H 0.373443 0.773145 0.929997 0.053 Uiso 1 1 calc R U . . .
C00D C 0.2171(3) 0.72283(12) 0.87531(19) 0.0439(6) Uani 1 1 d . . . . .
H00D H 0.165876 0.735095 0.910039 0.053 Uiso 1 1 calc R U . . .
C00E C 0.4864(2) 0.73242(15) 0.81227(16) 0.0411(6) Uani 1 1 d . . . . .
C00F C 0.1254(3) 0.55913(13) 0.88874(16) 0.0438(6) Uani 1 1 d . . . . .
H00F H 0.207159 0.576068 0.890302 0.053 Uiso 1 1 calc R U . . .
C00G C 0.5853(3) 0.69600(17) 0.86040(18) 0.0485(7) Uani 1 1 d . . . . .
C00H C 0.5754(3) 0.63534(18) 0.91807(19) 0.0518(7) Uani 1 1 d . . . . .
H00H H 0.489132 0.623491 0.908015 0.062 Uiso 1 1 calc R U . . .
C00I C 0.4940(3) 0.78994(17) 0.76192(17) 0.0497(7) Uani 1 1 d . . . . .
C00J C 0.1207(4) 0.48125(15) 0.8717(2) 0.0599(9) Uani 1 1 d . . . . .
H00A H 0.182571 0.458079 0.915925 0.090 Uiso 1 1 calc R U . . .
H00B H 0.134200 0.472389 0.815344 0.090 Uiso 1 1 calc R U . . .
H00E H 0.042267 0.463343 0.872821 0.090 Uiso 1 1 calc R U . . .
C00K C 0.6971(3) 0.7188(2) 0.8542(2) 0.0665(10) Uani 1 1 d . . . . .
H00K H 0.767054 0.695192 0.884895 0.080 Uiso 1 1 calc R U . . .
C00L C -0.0138(3) 0.6898(2) 0.7117(3) 0.0671(10) Uani 1 1 d . . . . .
C00M C 0.3863(3) 0.83057(17) 0.7144(2) 0.0577(8) Uani 1 1 d . . . . .
H00M H 0.315120 0.799832 0.706775 0.069 Uiso 1 1 calc R U . . .
C00N C 0.7067(3) 0.7754(3) 0.8037(2) 0.0762(13) Uani 1 1 d . . . . .
H00N H 0.783389 0.790216 0.800673 0.091 Uiso 1 1 calc R U . . .
C00O C 0.6408(3) 0.5709(2) 0.8992(2) 0.0684(10) Uani 1 1 d . . . . .
H00G H 0.624659 0.531945 0.933382 0.103 Uiso 1 1 calc R U . . .
H00I H 0.726706 0.579942 0.914048 0.103 Uiso 1 1 calc R U . . .
H00J H 0.612882 0.559438 0.838230 0.103 Uiso 1 1 calc R U . . .
C00P C -0.0821(3) 0.57695(19) 0.7953(2) 0.0541(7) Uani 1 1 d . . . . .
H00P H -0.106054 0.538160 0.822783 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.6238(3) 0.6558(2) 1.0124(2) 0.0696(10) Uani 1 1 d . . . . .
H00L H 0.611698 0.617531 1.049005 0.104 Uiso 1 1 calc R U . . .
H00O H 0.581502 0.696922 1.024385 0.104 Uiso 1 1 calc R U . . .
H00Q H 0.709125 0.666025 1.024218 0.104 Uiso 1 1 calc R U . . .
C00R C 0.6080(3) 0.8103(2) 0.7583(2) 0.0685(11) Uani 1 1 d . . . . .
H00R H 0.616968 0.848711 0.723898 0.082 Uiso 1 1 calc R U . . .
C00S C -0.1655(3) 0.6117(2) 0.7332(3) 0.0724(11) Uani 1 1 d . . . . .
H00S H -0.246514 0.597404 0.718880 0.087 Uiso 1 1 calc R U . . .
C00T C 0.3941(4) 0.8531(2) 0.6247(2) 0.0776(11) Uani 1 1 d . . . . .
H00T H 0.317259 0.872330 0.592774 0.116 Uiso 1 1 calc R U . . .
H00U H 0.413608 0.812936 0.593966 0.116 Uiso 1 1 calc R U . . .
H00V H 0.456238 0.888344 0.630324 0.116 Uiso 1 1 calc R U . . .
C00U C 0.1010(4) 0.57482(18) 0.97592(19) 0.0655(10) Uani 1 1 d . . . . .
H00W H 0.157000 0.548714 1.020948 0.098 Uiso 1 1 calc R U . . .
H00X H 0.019204 0.561264 0.974282 0.098 Uiso 1 1 calc R U . . .
H00Y H 0.111223 0.624478 0.987999 0.098 Uiso 1 1 calc R U . . .
C00V C 0.3671(5) 0.8934(2) 0.7664(3) 0.0836(13) Uani 1 1 d . . . . .
H00Z H 0.295058 0.918078 0.735348 0.125 Uiso 1 1 calc R U . . .
H010 H 0.435997 0.924435 0.775076 0.125 Uiso 1 1 calc R U . . .
H011 H 0.358081 0.878121 0.822042 0.125 Uiso 1 1 calc R U . . .
C00W C -0.1317(3) 0.6670(3) 0.6920(3) 0.0848(14) Uani 1 1 d . . . . .
H012 H -0.190042 0.690389 0.648866 0.102 Uiso 1 1 calc R U . . .
S1_1 S 0.36099(15) 0.50218(9) 0.56663(10) 0.0360(4) Uani 0.472(2) 1 d . U P A 1
C2_1 C 0.3192(5) 0.5312(3) 0.4553(3) 0.0391(11) Uani 0.472(2) 1 d . U P A 1
H2A_1 H 0.353982 0.577691 0.452560 0.047 Uiso 0.472(2) 1 calc R U P A 1
H2AB_1 H 0.355291 0.499405 0.421207 0.047 Uiso 0.472(2) 1 calc R U P A 1
C3_1 C 0.1867(6) 0.5351(4) 0.4140(4) 0.0421(14) Uani 0.472(2) 1 d . U P A 1
H3A_1 H 0.172721 0.556656 0.357420 0.063 Uiso 0.472(2) 1 calc R U P A 1
H3B_1 H 0.148461 0.562841 0.450011 0.063 Uiso 0.472(2) 1 calc R U P A 1
H3C_1 H 0.153005 0.488299 0.407855 0.063 Uiso 0.472(2) 1 calc R U P A 1
C4_1 C 0.2686(8) 0.4259(5) 0.5645(5) 0.0432(16) Uani 0.472(2) 1 d . U P A 1
H4A_1 H 0.266968 0.407425 0.621303 0.052 Uiso 0.472(2) 1 calc R U P A 1
H4AB_1 H 0.188314 0.427919 0.524158 0.052 Uiso 0.472(2) 1 calc R U P A 1
C5_1 C 0.3835(8) 0.3921(4) 0.5214(4) 0.0545(15) Uani 0.472(2) 1 d . U P A 1
H5A_1 H 0.349787 0.379460 0.461300 0.082 Uiso 0.472(2) 1 calc R U P A 1
H5B_1 H 0.418489 0.351002 0.553995 0.082 Uiso 0.472(2) 1 calc R U P A 1
H5C_1 H 0.445442 0.427293 0.525396 0.082 Uiso 0.472(2) 1 calc R U P A 1
S1_11 S 0.30878(18) 0.52878(13) 0.53492(13) 0.0331(5) Uani 0.400(3) 1 d . U P A
2
C2_11 C 0.1620(6) 0.5091(4) 0.4616(4) 0.0348(13) Uani 0.400(3) 1 d . U P A 2
H2A_11 H 0.169790 0.470680 0.423061 0.042 Uiso 0.400(3) 1 calc R U P A 2
H2AB_11 H 0.106103 0.494465 0.495092 0.042 Uiso 0.400(3) 1 calc R U P A 2
C3_11 C 0.1136(8) 0.5725(5) 0.4093(5) 0.0443(18) Uani 0.400(3) 1 d . U P A 2
H3A_11 H 0.042555 0.559792 0.364086 0.066 Uiso 0.400(3) 1 calc R U P A 2
H3B_11 H 0.174337 0.591136 0.383461 0.066 Uiso 0.400(3) 1 calc R U P A 2
H3C_11 H 0.092389 0.607569 0.446517 0.066 Uiso 0.400(3) 1 calc R U P A 2
C4_11 C 0.3492(7) 0.4444(4) 0.5801(5) 0.0400(14) Uani 0.400(3) 1 d . U P A 2
H4A_11 H 0.312869 0.439527 0.628715 0.048 Uiso 0.400(3) 1 calc R U P A 2
H4AB_11 H 0.436613 0.444755 0.604837 0.048 Uiso 0.400(3) 1 calc R U P A 2
C5_11 C 0.3139(8) 0.3662(4) 0.5167(4) 0.0431(16) Uani 0.400(3) 1 d . U P A 2
H5A_11 H 0.381559 0.334206 0.532215 0.065 Uiso 0.400(3) 1 calc R U P A 2
H5B_11 H 0.297577 0.377850 0.455748 0.065 Uiso 0.400(3) 1 calc R U P A 2
H5C_11 H 0.243450 0.344219 0.527743 0.065 Uiso 0.400(3) 1 calc R U P A 2
S1_12 S 0.2958(4) 0.5658(4) 0.5044(4) 0.0343(14) Uani 0.128(2) 1 d . U P B 3
C2_12 C 0.147(2) 0.5391(17) 0.4356(18) 0.032(3) Uani 0.128(2) 1 d . U P B 3
H2A_12 H 0.158492 0.506652 0.391026 0.038 Uiso 0.128(2) 1 calc R U P B 3
H2AB_12 H 0.102801 0.514377 0.471135 0.038 Uiso 0.128(2) 1 calc R U P B 3
C3_12 C 0.076(2) 0.5993(13) 0.3939(16) 0.039(4) Uani 0.128(2) 1 d . U P B 3
H3A_12 H 0.073255 0.634130 0.437320 0.058 Uiso 0.128(2) 1 calc R U P B 3
H3B_12 H -0.004924 0.584156 0.365275 0.058 Uiso 0.128(2) 1 calc R U P B 3
H3C_12 H 0.113331 0.619329 0.351637 0.058 Uiso 0.128(2) 1 calc R U P B 3
C4_12 C 0.3755(18) 0.4848(11) 0.5202(15) 0.039(3) Uani 0.128(2) 1 d . U P B 3
H4A_12 H 0.392752 0.471148 0.465728 0.046 Uiso 0.128(2) 1 calc R U P B 3
H4AB_12 H 0.452685 0.491640 0.563234 0.046 Uiso 0.128(2) 1 calc R U P B 3
C5_12 C 0.304(3) 0.4222(15) 0.5518(19) 0.034(5) Uani 0.128(2) 1 d . U P B 3
H5A_12 H 0.345276 0.409755 0.610887 0.050 Uiso 0.128(2) 1 calc R U P B 3
H5B_12 H 0.301945 0.381910 0.514549 0.050 Uiso 0.128(2) 1 calc R U P B 3
H5C_12 H 0.222848 0.437090 0.548933 0.050 Uiso 0.128(2) 1 calc R U P B 3
C1_21 C 0.0152(9) 0.7392(5) 0.6470(7) 0.051(2) Uani 0.455(17) 1 d . U P C 1
H1_21 H 0.103366 0.737815 0.655012 0.062 Uiso 0.455(17) 1 calc R U P C 1
C2_21 C -0.0147(12) 0.8087(5) 0.6812(9) 0.074(3) Uani 0.455(17) 1 d . U P C 1
H2A_21 H 0.011537 0.846311 0.649803 0.110 Uiso 0.455(17) 1 calc R U P C 1
H2B_21 H 0.026144 0.812418 0.742225 0.110 Uiso 0.455(17) 1 calc R U P C 1
H2C_21 H -0.100995 0.811981 0.673412 0.110 Uiso 0.455(17) 1 calc R U P C 1
C3_21 C -0.0440(8) 0.7301(6) 0.5513(6) 0.059(3) Uani 0.455(17) 1 d . U P C 1
H3A_21 H -0.015617 0.766285 0.518992 0.089 Uiso 0.455(17) 1 calc R U P C 1
H3B_21 H -0.130646 0.733691 0.540913 0.089 Uiso 0.455(17) 1 calc R U P C 1
H3C_21 H -0.023432 0.684553 0.532658 0.089 Uiso 0.455(17) 1 calc R U P C 1
C1_31 C 0.0299(7) 0.7611(5) 0.6818(7) 0.058(2) Uani 0.545(17) 1 d . U P C 2
H1_31 H 0.116548 0.755781 0.685371 0.070 Uiso 0.545(17) 1 calc R U P C 2
C2_31 C -0.0354(8) 0.7678(7) 0.5865(7) 0.081(3) Uani 0.545(17) 1 d . U P C 2
H2A_31 H -0.005777 0.808637 0.562534 0.122 Uiso 0.545(17) 1 calc R U P C 2
H2B_31 H -0.121104 0.772814 0.580212 0.122 Uiso 0.545(17) 1 calc R U P C 2
H2C_31 H -0.020853 0.726327 0.555919 0.122 Uiso 0.545(17) 1 calc R U P C 2
C3_31 C 0.0172(10) 0.8268(5) 0.7332(9) 0.084(3) Uani 0.545(17) 1 d . U P C 2
H3A_31 H 0.051870 0.866436 0.710520 0.126 Uiso 0.545(17) 1 calc R U P C 2
H3B_31 H 0.059034 0.819978 0.793597 0.126 Uiso 0.545(17) 1 calc R U P C 2
H3C_31 H -0.067385 0.835725 0.727985 0.126 Uiso 0.545(17) 1 calc R U P C 2
Mo1_51 Mo 0.30550(19) 0.59861(9) 0.66652(10) 0.0298(2) Uani 0.692(10) 1 d . . P
A 1
Cl2_51 Cl 0.1119(3) 0.5582(2) 0.62901(13) 0.0406(5) Uani 0.692(10) 1 d . . P A
1
Cl3_51 Cl 0.2515(2) 0.68472(19) 0.56060(19) 0.0481(6) Uani 0.692(10) 1 d . . P
A 1
Cl4_51 Cl 0.5020(4) 0.6190(2) 0.6749(2) 0.0482(7) Uani 0.692(10) 1 d . . P A 1
Cl5_51 Cl 0.3532(4) 0.5149(2) 0.77341(19) 0.0493(6) Uani 0.692(10) 1 d . . P A
1
Mo1_61 Mo 0.2872(4) 0.6134(4) 0.6576(3) 0.0407(8) Uani 0.308(10) 1 d . . P A 2
Cl2_61 Cl 0.0883(4) 0.5806(3) 0.6275(3) 0.0325(8) Uani 0.308(10) 1 d . . P A 2
Cl3_61 Cl 0.2395(7) 0.7113(5) 0.5705(3) 0.0557(15) Uani 0.308(10) 1 d . . P A 2
Cl4_61 Cl 0.4914(9) 0.6402(5) 0.6593(7) 0.0509(16) Uani 0.308(10) 1 d . . P A 2
Cl5_61 Cl 0.3605(9) 0.5199(5) 0.7539(7) 0.0657(19) Uani 0.308(10) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N007 C9 1.371(3) . ?
N007 C00D 1.380(3) . ?
N007 C00A 1.449(3) . ?
N008 C9 1.364(3) . ?
N008 C00C 1.384(3) . ?
N008 C00E 1.454(3) . ?
C9 Mo1_61 2.156(4) . ?
C9 Mo1_51 2.266(3) . ?
C00A C00B 1.391(4) . ?
C00A C00L 1.397(4) . ?
C00B C00P 1.391(4) . ?
C00B C00F 1.510(4) . ?
C00C C00D 1.332(4) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00E C00I 1.394(4) . ?
C00E C00G 1.398(4) . ?
C00F C00J 1.528(4) . ?
C00F C00U 1.540(4) . ?
C00F H00F 1.0000 . ?
C00G C00K 1.401(4) . ?
C00G C00H 1.521(5) . ?
C00H C00O 1.531(5) . ?
C00H C00Q 1.534(4) . ?
C00H H00H 1.0000 . ?
C00I C00R 1.399(4) . ?
C00I C00M 1.507(5) . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00E 0.9800 . ?
C00K C00N 1.387(6) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.395(5) . ?
C00L C1_21 1.518(9) . ?
C00L C1_31 1.587(9) . ?
C00M C00V 1.527(5) . ?
C00M C00T 1.540(4) . ?
C00M H00M 1.0000 . ?
C00N C00R 1.367(6) . ?
C00N H00N 0.9500 . ?
C00O H00G 0.9800 . ?
C00O H00I 0.9800 . ?
C00O H00J 0.9800 . ?
C00P C00S 1.375(5) . ?
C00P H00P 0.9500 . ?
C00Q H00L 0.9800 . ?
C00Q H00O 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R H00R 0.9500 . ?
C00S C00W 1.371(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00V H00Z 0.9800 . ?
C00V H010 0.9800 . ?
C00V H011 0.9800 . ?
C00W H012 0.9500 . ?
S1_1 C4_1 1.819(9) . ?
S1_1 C2_1 1.827(6) . ?
S1_1 C5_1 2.286(7) . ?
S1_1 Mo1_51 2.655(2) . ?
C2_1 C3_1 1.512(9) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 C5_1 1.786(11) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
S1_11 C4_11 1.797(8) . ?
S1_11 C2_11 1.844(6) . ?
S1_11 Mo1_61 2.635(4) . ?
C2_11 C3_11 1.510(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2AB_11 0.9900 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 C5_11 1.813(11) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4AB_11 0.9900 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
S1_12 C4_12 1.80(2) . ?
S1_12 C2_12 1.87(2) . ?
C2_12 C3_12 1.48(4) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2AB_12 0.9900 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 C5_12 1.62(4) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4AB_12 0.9900 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C1_21 C2_21 1.526(11) . ?
C1_21 C3_21 1.531(11) . ?
C1_21 H1_21 1.0000 . ?
C2_21 H2A_21 0.9800 . ?
C2_21 H2B_21 0.9800 . ?
C2_21 H2C_21 0.9800 . ?
C3_21 H3A_21 0.9800 . ?
C3_21 H3B_21 0.9800 . ?
C3_21 H3C_21 0.9800 . ?
C1_31 C2_31 1.535(10) . ?
C1_31 C3_31 1.545(12) . ?
C1_31 H1_31 1.0000 . ?
C2_31 H2A_31 0.9800 . ?
C2_31 H2B_31 0.9800 . ?
C2_31 H2C_31 0.9800 . ?
C3_31 H3A_31 0.9800 . ?
C3_31 H3B_31 0.9800 . ?
C3_31 H3C_31 0.9800 . ?
Mo1_51 Cl4_51 2.288(5) . ?
Mo1_51 Cl2_51 2.308(2) . ?
Mo1_51 Cl5_51 2.327(3) . ?
Mo1_51 Cl3_51 2.353(2) . ?
Mo1_61 Cl2_61 2.322(6) . ?
Mo1_61 Cl3_61 2.338(6) . ?
Mo1_61 Cl5_61 2.391(9) . ?
Mo1_61 Cl4_61 2.424(10) . ?

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
C9 N007 C00D 111.2(2) . . ?
C9 N007 C00A 130.4(2) . . ?
C00D N007 C00A 118.3(2) . . ?
C9 N008 C00C 111.7(2) . . ?
C9 N008 C00E 129.40(19) . . ?
C00C N008 C00E 118.7(2) . . ?
N008 C9 N007 103.04(19) . . ?
N008 C9 Mo1_61 130.50(19) . . ?
N007 C9 Mo1_61 126.43(19) . . ?
N008 C9 Mo1_51 127.58(16) . . ?
N007 C9 Mo1_51 128.63(17) . . ?
C00B C00A C00L 122.8(3) . . ?
C00B C00A N007 118.5(2) . . ?
C00L C00A N007 118.5(2) . . ?
C00P C00B C00A 117.4(3) . . ?
C00P C00B C00F 119.8(2) . . ?
C00A C00B C00F 122.8(2) . . ?
C00D C00C N008 106.7(2) . . ?
C00D C00C H00C 126.7 . . ?
N008 C00C H00C 126.7 . . ?
C00C C00D N007 107.4(2) . . ?
C00C C00D H00D 126.3 . . ?
N007 C00D H00D 126.3 . . ?
C00I C00E C00G 123.9(3) . . ?
C00I C00E N008 117.7(3) . . ?
C00G C00E N008 118.2(2) . . ?
C00B C00F C00J 111.2(2) . . ?
C00B C00F C00U 109.8(3) . . ?
C00J C00F C00U 110.7(2) . . ?
C00B C00F H00F 108.4 . . ?
C00J C00F H00F 108.4 . . ?
C00U C00F H00F 108.4 . . ?
C00E C00G C00K 116.5(3) . . ?
C00E C00G C00H 123.1(2) . . ?
C00K C00G C00H 120.4(3) . . ?
C00G C00H C00O 112.5(3) . . ?
C00G C00H C00Q 110.2(3) . . ?
C00O C00H C00Q 109.6(3) . . ?
C00G C00H H00H 108.1 . . ?
C00O C00H H00H 108.1 . . ?
C00Q C00H H00H 108.1 . . ?
C00E C00I C00R 117.1(3) . . ?
C00E C00I C00M 122.8(3) . . ?
C00R C00I C00M 120.1(3) . . ?
C00F C00J H00A 109.5 . . ?
C00F C00J H00B 109.5 . . ?
H00A C00J H00B 109.5 . . ?
C00F C00J H00E 109.5 . . ?
H00A C00J H00E 109.5 . . ?
H00B C00J H00E 109.5 . . ?
C00N C00K C00G 120.6(4) . . ?
C00N C00K H00K 119.7 . . ?
C00G C00K H00K 119.7 . . ?
C00W C00L C00A 116.9(3) . . ?
C00W C00L C1_21 115.1(5) . . ?
C00A C00L C1_21 126.3(5) . . ?
C00W C00L C1_31 125.3(4) . . ?
C00A C00L C1_31 116.6(4) . . ?
C00I C00M C00V 110.8(3) . . ?
C00I C00M C00T 112.5(3) . . ?
C00V C00M C00T 110.3(3) . . ?
C00I C00M H00M 107.7 . . ?
C00V C00M H00M 107.7 . . ?
C00T C00M H00M 107.7 . . ?
C00R C00N C00K 121.3(3) . . ?
C00R C00N H00N 119.3 . . ?
C00K C00N H00N 119.3 . . ?
C00H C00O H00G 109.5 . . ?
C00H C00O H00I 109.5 . . ?
H00G C00O H00I 109.5 . . ?
C00H C00O H00J 109.5 . . ?
H00G C00O H00J 109.5 . . ?
H00I C00O H00J 109.5 . . ?
C00S C00P C00B 121.3(3) . . ?
C00S C00P H00P 119.3 . . ?
C00B C00P H00P 119.3 . . ?
C00H C00Q H00L 109.5 . . ?
C00H C00Q H00O 109.5 . . ?
H00L C00Q H00O 109.5 . . ?
C00H C00Q H00Q 109.5 . . ?
H00L C00Q H00Q 109.5 . . ?
H00O C00Q H00Q 109.5 . . ?
C00N C00R C00I 120.7(3) . . ?
C00N C00R H00R 119.7 . . ?
C00I C00R H00R 119.7 . . ?
C00W C00S C00P 119.9(3) . . ?
C00W C00S H00S 120.0 . . ?
C00P C00S H00S 120.0 . . ?
C00M C00T H00T 109.5 . . ?
C00M C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00M C00T H00V 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00F C00U H00W 109.5 . . ?
C00F C00U H00X 109.5 . . ?
H00W C00U H00X 109.5 . . ?
C00F C00U H00Y 109.5 . . ?
H00W C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00M C00V H00Z 109.5 . . ?
C00M C00V H010 109.5 . . ?
H00Z C00V H010 109.5 . . ?
C00M C00V H011 109.5 . . ?
H00Z C00V H011 109.5 . . ?
H010 C00V H011 109.5 . . ?
C00S C00W C00L 121.7(3) . . ?
C00S C00W H012 119.2 . . ?
C00L C00W H012 119.2 . . ?
C4_1 S1_1 C2_1 103.2(3) . . ?
C4_1 S1_1 C5_1 50.0(3) . . ?
C2_1 S1_1 C5_1 89.6(3) . . ?
C4_1 S1_1 Mo1_51 110.1(3) . . ?
C2_1 S1_1 Mo1_51 109.9(2) . . ?
C5_1 S1_1 Mo1_51 156.1(2) . . ?
C3_1 C2_1 S1_1 115.3(4) . . ?
C3_1 C2_1 H2A_1 108.5 . . ?
S1_1 C2_1 H2A_1 108.5 . . ?
C3_1 C2_1 H2AB_1 108.5 . . ?
S1_1 C2_1 H2AB_1 108.5 . . ?
H2A_1 C2_1 H2AB_1 107.5 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C5_1 C4_1 S1_1 78.7(4) . . ?
C5_1 C4_1 H4A_1 115.5 . . ?
S1_1 C4_1 H4A_1 115.5 . . ?
C5_1 C4_1 H4AB_1 115.5 . . ?
S1_1 C4_1 H4AB_1 115.5 . . ?
H4A_1 C4_1 H4AB_1 112.5 . . ?
C4_1 C5_1 S1_1 51.3(3) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
S1_1 C5_1 H5A_1 120.0 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
S1_1 C5_1 H5B_1 130.4 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
S1_1 C5_1 H5C_1 58.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_11 S1_11 C2_11 100.0(4) . . ?
C4_11 S1_11 Mo1_61 108.8(3) . . ?
C2_11 S1_11 Mo1_61 110.9(3) . . ?
C3_11 C2_11 S1_11 109.8(5) . . ?
C3_11 C2_11 H2A_11 109.7 . . ?
S1_11 C2_11 H2A_11 109.7 . . ?
C3_11 C2_11 H2AB_11 109.7 . . ?
S1_11 C2_11 H2AB_11 109.7 . . ?
H2A_11 C2_11 H2AB_11 108.2 . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
S1_11 C4_11 C5_11 122.0(5) . . ?
S1_11 C4_11 H4A_11 106.8 . . ?
C5_11 C4_11 H4A_11 106.8 . . ?
S1_11 C4_11 H4AB_11 106.8 . . ?
C5_11 C4_11 H4AB_11 106.8 . . ?
H4A_11 C4_11 H4AB_11 106.7 . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C4_12 S1_12 C2_12 101.9(13) . . ?
C3_12 C2_12 S1_12 112(2) . . ?
C3_12 C2_12 H2A_12 109.2 . . ?
S1_12 C2_12 H2A_12 109.2 . . ?
C3_12 C2_12 H2AB_12 109.2 . . ?
S1_12 C2_12 H2AB_12 109.2 . . ?
H2A_12 C2_12 H2AB_12 107.9 . . ?
C2_12 C3_12 H3A_12 109.5 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C5_12 C4_12 S1_12 114.0(16) . . ?
C5_12 C4_12 H4A_12 108.8 . . ?
S1_12 C4_12 H4A_12 108.8 . . ?
C5_12 C4_12 H4AB_12 108.8 . . ?
S1_12 C4_12 H4AB_12 108.8 . . ?
H4A_12 C4_12 H4AB_12 107.6 . . ?
C4_12 C5_12 H5A_12 109.5 . . ?
C4_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
C4_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
C00L C1_21 C2_21 101.0(7) . . ?
C00L C1_21 C3_21 120.3(8) . . ?
C2_21 C1_21 C3_21 112.5(7) . . ?
C00L C1_21 H1_21 107.5 . . ?
C2_21 C1_21 H1_21 107.5 . . ?
C3_21 C1_21 H1_21 107.5 . . ?
C1_21 C2_21 H2A_21 109.5 . . ?
C1_21 C2_21 H2B_21 109.5 . . ?
H2A_21 C2_21 H2B_21 109.5 . . ?
C1_21 C2_21 H2C_21 109.5 . . ?
H2A_21 C2_21 H2C_21 109.5 . . ?
H2B_21 C2_21 H2C_21 109.5 . . ?
C1_21 C3_21 H3A_21 109.5 . . ?
C1_21 C3_21 H3B_21 109.5 . . ?
H3A_21 C3_21 H3B_21 109.5 . . ?
C1_21 C3_21 H3C_21 109.5 . . ?
H3A_21 C3_21 H3C_21 109.5 . . ?
H3B_21 C3_21 H3C_21 109.5 . . ?
C2_31 C1_31 C3_31 112.3(6) . . ?
C2_31 C1_31 C00L 105.5(7) . . ?
C3_31 C1_31 C00L 117.7(7) . . ?
C2_31 C1_31 H1_31 106.9 . . ?
C3_31 C1_31 H1_31 106.9 . . ?
C00L C1_31 H1_31 106.9 . . ?
C1_31 C2_31 H2A_31 109.5 . . ?
C1_31 C2_31 H2B_31 109.5 . . ?
H2A_31 C2_31 H2B_31 109.5 . . ?
C1_31 C2_31 H2C_31 109.5 . . ?
H2A_31 C2_31 H2C_31 109.5 . . ?
H2B_31 C2_31 H2C_31 109.5 . . ?
C1_31 C3_31 H3A_31 109.5 . . ?
C1_31 C3_31 H3B_31 109.5 . . ?
H3A_31 C3_31 H3B_31 109.5 . . ?
C1_31 C3_31 H3C_31 109.5 . . ?
H3A_31 C3_31 H3C_31 109.5 . . ?
H3B_31 C3_31 H3C_31 109.5 . . ?
C9 Mo1_51 Cl4_51 98.62(14) . . ?
C9 Mo1_51 Cl2_51 96.80(9) . . ?
Cl4_51 Mo1_51 Cl2_51 164.57(16) . . ?
C9 Mo1_51 Cl5_51 86.87(12) . . ?
Cl4_51 Mo1_51 Cl5_51 92.11(14) . . ?
Cl2_51 Mo1_51 Cl5_51 89.20(16) . . ?
C9 Mo1_51 Cl3_51 91.55(9) . . ?
Cl4_51 Mo1_51 Cl3_51 89.57(13) . . ?
Cl2_51 Mo1_51 Cl3_51 89.54(9) . . ?
Cl5_51 Mo1_51 Cl3_51 177.85(14) . . ?
C9 Mo1_51 S1_1 170.21(12) . . ?
Cl4_51 Mo1_51 S1_1 76.00(12) . . ?
Cl2_51 Mo1_51 S1_1 88.80(11) . . ?
Cl5_51 Mo1_51 S1_1 85.19(13) . . ?
Cl3_51 Mo1_51 S1_1 96.53(12) . . ?
C9 Mo1_61 Cl2_61 94.88(18) . . ?
C9 Mo1_61 Cl3_61 91.14(18) . . ?
Cl2_61 Mo1_61 Cl3_61 91.65(19) . . ?
C9 Mo1_61 Cl5_61 86.5(2) . . ?
Cl2_61 Mo1_61 Cl5_61 95.5(3) . . ?
Cl3_61 Mo1_61 Cl5_61 172.6(3) . . ?
C9 Mo1_61 Cl4_61 96.4(3) . . ?
Cl2_61 Mo1_61 Cl4_61 168.3(3) . . ?
Cl3_61 Mo1_61 Cl4_61 84.8(2) . . ?
Cl5_61 Mo1_61 Cl4_61 88.5(3) . . ?
C9 Mo1_61 S1_11 172.5(4) . . ?
Cl2_61 Mo1_61 S1_11 87.69(16) . . ?
Cl3_61 Mo1_61 S1_11 95.9(3) . . ?
Cl5_61 Mo1_61 S1_11 86.2(4) . . ?
Cl4_61 Mo1_61 S1_11 81.6(3) . . ?

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
C00C N008 C9 N007 1.0(3) . . . . ?
C00E N008 C9 N007 -173.2(2) . . . . ?
C00C N008 C9 Mo1_61 179.3(3) . . . . ?
C00E N008 C9 Mo1_61 5.1(5) . . . . ?
C00C N008 C9 Mo1_51 -169.77(19) . . . . ?
C00E N008 C9 Mo1_51 16.0(4) . . . . ?
C00D N007 C9 N008 -0.9(3) . . . . ?
C00A N007 C9 N008 175.7(2) . . . . ?
C00D N007 C9 Mo1_61 -179.3(3) . . . . ?
C00A N007 C9 Mo1_61 -2.7(4) . . . . ?
C00D N007 C9 Mo1_51 169.72(18) . . . . ?
C00A N007 C9 Mo1_51 -13.7(3) . . . . ?
C9 N007 C00A C00B 104.0(3) . . . . ?
C00D N007 C00A C00B -79.7(3) . . . . ?
C9 N007 C00A C00L -81.8(4) . . . . ?
C00D N007 C00A C00L 94.6(3) . . . . ?
C00L C00A C00B C00P 0.2(5) . . . . ?
N007 C00A C00B C00P 174.2(2) . . . . ?
C00L C00A C00B C00F -179.2(3) . . . . ?
N007 C00A C00B C00F -5.2(4) . . . . ?
C9 N008 C00C C00D -0.7(3) . . . . ?
C00E N008 C00C C00D 174.2(2) . . . . ?
N008 C00C C00D N007 0.1(3) . . . . ?
C9 N007 C00D C00C 0.5(3) . . . . ?
C00A N007 C00D C00C -176.6(2) . . . . ?
C9 N008 C00E C00I 85.9(3) . . . . ?
C00C N008 C00E C00I -88.0(3) . . . . ?
C9 N008 C00E C00G -99.7(3) . . . . ?
C00C N008 C00E C00G 86.5(3) . . . . ?
C00P C00B C00F C00J 52.3(4) . . . . ?
C00A C00B C00F C00J -128.4(3) . . . . ?
C00P C00B C00F C00U -70.5(3) . . . . ?
C00A C00B C00F C00U 108.8(3) . . . . ?
C00I C00E C00G C00K -2.0(4) . . . . ?
N008 C00E C00G C00K -176.0(2) . . . . ?
C00I C00E C00G C00H 177.2(3) . . . . ?
N008 C00E C00G C00H 3.1(4) . . . . ?
C00E C00G C00H C00O 127.2(3) . . . . ?
C00K C00G C00H C00O -53.7(4) . . . . ?
C00E C00G C00H C00Q -110.0(3) . . . . ?
C00K C00G C00H C00Q 69.1(4) . . . . ?
C00G C00E C00I C00R 1.9(4) . . . . ?
N008 C00E C00I C00R 176.0(2) . . . . ?
C00G C00E C00I C00M -176.7(3) . . . . ?
N008 C00E C00I C00M -2.6(4) . . . . ?
C00E C00G C00K C00N 1.1(5) . . . . ?
C00H C00G C00K C00N -178.0(3) . . . . ?
C00B C00A C00L C00W 0.3(6) . . . . ?
N007 C00A C00L C00W -173.7(3) . . . . ?
C00B C00A C00L C1_21 -163.7(6) . . . . ?
N007 C00A C00L C1_21 22.3(8) . . . . ?
C00B C00A C00L C1_31 168.5(5) . . . . ?
N007 C00A C00L C1_31 -5.5(7) . . . . ?
C00E C00I C00M C00V 95.7(3) . . . . ?
C00R C00I C00M C00V -82.8(3) . . . . ?
C00E C00I C00M C00T -140.3(3) . . . . ?
C00R C00I C00M C00T 41.2(4) . . . . ?
C00G C00K C00N C00R -0.4(5) . . . . ?
C00A C00B C00P C00S -1.0(5) . . . . ?
C00F C00B C00P C00S 178.4(3) . . . . ?
C00K C00N C00R C00I 0.4(5) . . . . ?
C00E C00I C00R C00N -1.1(5) . . . . ?
C00M C00I C00R C00N 177.5(3) . . . . ?
C00B C00P C00S C00W 1.1(6) . . . . ?
C00P C00S C00W C00L -0.5(7) . . . . ?
C00A C00L C00W C00S -0.2(7) . . . . ?
C1_21 C00L C00W C00S 165.7(6) . . . . ?
C1_31 C00L C00W C00S -167.2(7) . . . . ?
C4_1 S1_1 C2_1 C3_1 47.6(5) . . . . ?
C5_1 S1_1 C2_1 C3_1 96.1(5) . . . . ?
Mo1_51 S1_1 C2_1 C3_1 -69.8(5) . . . . ?
C2_1 S1_1 C4_1 C5_1 78.2(4) . . . . ?
Mo1_51 S1_1 C4_1 C5_1 -164.6(3) . . . . ?
C4_11 S1_11 C2_11 C3_11 -175.0(5) . . . . ?
Mo1_61 S1_11 C2_11 C3_11 70.3(6) . . . . ?
C2_11 S1_11 C4_11 C5_11 37.7(6) . . . . ?
Mo1_61 S1_11 C4_11 C5_11 153.9(5) . . . . ?
C4_12 S1_12 C2_12 C3_12 -164.1(19) . . . . ?
C2_12 S1_12 C4_12 C5_12 -50(2) . . . . ?
C00W C00L C1_21 C2_21 88.5(8) . . . . ?
C00A C00L C1_21 C2_21 -107.1(8) . . . . ?
C00W C00L C1_21 C3_21 -35.8(9) . . . . ?
C00A C00L C1_21 C3_21 128.5(8) . . . . ?
C00W C00L C1_31 C2_31 -45.2(8) . . . . ?
C00A C00L C1_31 C2_31 147.8(6) . . . . ?
C00W C00L C1_31 C3_31 81.0(8) . . . . ?
C00A C00L C1_31 C3_31 -86.0(7) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.066



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2214150'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Cl4 Mo N4, C6 H6'
_chemical_formula_sum            'C48 H54 Cl4 Mo N4'
_chemical_formula_weight         924.69

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.48570(10)
_cell_length_b                   12.6008(2)
_cell_length_c                   15.2630(2)
_cell_angle_alpha                76.0300(10)
_cell_angle_beta                 82.0510(10)
_cell_angle_gamma                75.7880(10)
_cell_volume                     2250.99(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29654
_cell_measurement_theta_min      3.0360
_cell_measurement_theta_max      77.4390

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.851
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46566
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_max         77.612
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9443
_reflns_number_gt                8913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.0657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9443
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.72632(2) 0.74565(2) 0.26190(2) 0.01633(5) Uani 1 1 d . . . . .
Cl02 Cl 0.75042(4) 0.55122(3) 0.32292(3) 0.02470(10) Uani 1 1 d . . . . .
Cl03 Cl 0.90039(3) 0.74123(4) 0.30268(3) 0.02775(10) Uani 1 1 d . . . . .
Cl04 Cl 0.57214(3) 0.73573(4) 0.19431(3) 0.02553(10) Uani 1 1 d . . . . .
Cl05 Cl 0.67487(4) 0.94076(3) 0.22535(3) 0.03014(11) Uani 1 1 d . . . . .
N006 N 0.83239(12) 0.81591(12) 0.04908(10) 0.0205(3) Uani 1 1 d . . . . .
N007 N 0.68050(12) 0.75425(12) 0.48138(10) 0.0208(3) Uani 1 1 d . . . . .
N008 N 0.88940(12) 0.63908(12) 0.09778(10) 0.0213(3) Uani 1 1 d . . . . .
N009 N 0.52501(12) 0.77748(13) 0.42705(10) 0.0213(3) Uani 1 1 d . . . . .
C00A C 0.77923(14) 0.93380(14) 0.03041(11) 0.0197(3) Uani 1 1 d . . . . .
C00B C 0.43315(14) 0.79920(15) 0.37210(12) 0.0206(3) Uani 1 1 d . . . . .
C00C C 0.79417(14) 0.74914(15) 0.49636(12) 0.0206(3) Uani 1 1 d . . . . .
C00D C 0.39168(14) 0.70897(15) 0.36492(12) 0.0219(3) Uani 1 1 d . . . . .
C00E C 0.83274(16) 0.84768(16) 0.47602(12) 0.0239(4) Uani 1 1 d . . . . .
C00F C 0.90863(16) 0.52243(15) 0.14361(12) 0.0232(4) Uani 1 1 d . . . . .
C00G C 0.82929(15) 1.00958(15) 0.05343(12) 0.0216(3) Uani 1 1 d . . . . .
C00H C 0.68676(15) 0.96852(16) -0.01984(12) 0.0230(4) Uani 1 1 d . . . . .
C00I C 0.29931(15) 0.73142(16) 0.31589(13) 0.0251(4) Uani 1 1 d . . . . .
H00I H 0.270642 0.670861 0.309221 0.030 Uiso 1 1 calc R U . . .
C00J C 0.59956(16) 0.75917(17) 0.55316(12) 0.0262(4) Uani 1 1 d . . . . .
H00J H 0.610836 0.753283 0.614596 0.031 Uiso 1 1 calc R U . . .
C00K C 0.94308(16) 0.83900(16) 0.49087(13) 0.0258(4) Uani 1 1 d . . . . .
H00K H 0.971499 0.905045 0.476913 0.031 Uiso 1 1 calc R U . . .
C00L C 0.78158(16) 1.12309(15) 0.02753(13) 0.0254(4) Uani 1 1 d . . . . .
H00L H 0.813829 1.176119 0.043247 0.030 Uiso 1 1 calc R U . . .
C00M C 0.24842(16) 0.84026(18) 0.27666(14) 0.0293(4) Uani 1 1 d . . . . .
C00N C 0.63669(14) 0.76372(13) 0.40194(12) 0.0179(3) Uani 1 1 d . . . . .
C00O C 0.83597(16) 0.45888(16) 0.13252(13) 0.0266(4) Uani 1 1 d . . . . .
C00P C 1.01218(16) 0.73724(17) 0.52524(13) 0.0261(4) Uani 1 1 d . . . . .
C00Q C 0.38190(15) 0.91006(16) 0.33650(13) 0.0249(4) Uani 1 1 d . . . . .
C00R C 0.85937(15) 0.64522(15) 0.53542(12) 0.0224(4) Uani 1 1 d . . . . .
C00S C 0.68776(17) 1.16124(16) -0.02085(13) 0.0286(4) Uani 1 1 d . . . . .
C00T C 0.64208(16) 1.08296(16) -0.04416(13) 0.0274(4) Uani 1 1 d . . . . .
H00T H 0.578518 1.108308 -0.077676 0.033 Uiso 1 1 calc R U . . .
C00U C 1.00544(17) 0.47396(17) 0.18780(14) 0.0303(4) Uani 1 1 d . . . . .
C00V C 0.90422(17) 0.77572(16) -0.01946(13) 0.0292(4) Uani 1 1 d . . . . .
H00V H 0.924375 0.818466 -0.077029 0.035 Uiso 1 1 calc R U . . .
C00W C 1.13232(16) 0.72963(18) 0.53671(14) 0.0302(4) Uani 1 1 d . . . . .
H00A H 1.148412 0.691820 0.599074 0.045 Uiso 1 1 calc R U . . .
H00B H 1.146434 0.805261 0.523816 0.045 Uiso 1 1 calc R U . . .
H00C H 1.180017 0.686868 0.494667 0.045 Uiso 1 1 calc R U . . .
C00X C 0.81306(16) 0.54105(16) 0.56226(13) 0.0269(4) Uani 1 1 d . . . . .
H00D H 0.872244 0.475958 0.582958 0.040 Uiso 1 1 calc R U . . .
H00E H 0.782718 0.530338 0.509932 0.040 Uiso 1 1 calc R U . . .
H00F H 0.754125 0.549131 0.611324 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.50238(16) 0.77382(17) 0.51913(13) 0.0275(4) Uani 1 1 d . . . . .
H00Y H 0.431442 0.780442 0.551865 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.96835(15) 0.64135(16) 0.54904(13) 0.0249(4) Uani 1 1 d . . . . .
H00Z H 1.014042 0.571723 0.575174 0.030 Uiso 1 1 calc R U . . .
C010 C 0.8606(2) 0.34436(17) 0.17199(15) 0.0355(5) Uani 1 1 d . . . . .
H010 H 0.812081 0.299531 0.165966 0.043 Uiso 1 1 calc R U . . .
C011 C 0.93958(17) 0.66550(16) 0.01100(13) 0.0287(4) Uani 1 1 d . . . . .
H011 H 0.989609 0.614888 -0.020798 0.034 Uiso 1 1 calc R U . . .
C012 C 0.93011(16) 0.97048(16) 0.10624(13) 0.0270(4) Uani 1 1 d . . . . .
H01A H 0.965724 1.033246 0.100686 0.041 Uiso 1 1 calc R U . . .
H01B H 0.982331 0.910231 0.082277 0.041 Uiso 1 1 calc R U . . .
H01C H 0.907960 0.942484 0.170185 0.041 Uiso 1 1 calc R U . . .
C013 C 0.82189(13) 0.73206(14) 0.12349(11) 0.0177(3) Uani 1 1 d . . . . .
C014 C 0.76295(17) 0.96012(16) 0.43524(15) 0.0300(4) Uani 1 1 d . . . . .
H01D H 0.776563 1.017759 0.462755 0.045 Uiso 1 1 calc R U . . .
H01E H 0.684364 0.957430 0.446685 0.045 Uiso 1 1 calc R U . . .
H01F H 0.782533 0.978283 0.369760 0.045 Uiso 1 1 calc R U . . .
C015 C 0.42114(18) 1.00745(17) 0.35152(16) 0.0341(5) Uani 1 1 d . . . . .
H01G H 0.370063 1.077636 0.326699 0.051 Uiso 1 1 calc R U . . .
H01H H 0.495538 1.007608 0.321024 0.051 Uiso 1 1 calc R U . . .
H01I H 0.423388 1.000589 0.416609 0.051 Uiso 1 1 calc R U . . .
C016 C 0.73748(18) 0.51194(18) 0.07842(16) 0.0347(5) Uani 1 1 d . . . . .
H01J H 0.700601 0.453840 0.072972 0.052 Uiso 1 1 calc R U . . .
H01K H 0.762019 0.550403 0.017911 0.052 Uiso 1 1 calc R U . . .
H01L H 0.685487 0.566222 0.109062 0.052 Uiso 1 1 calc R U . . .
C017 C 0.40982(19) 0.74666(19) 0.76050(16) 0.0387(5) Uani 1 1 d . . . . .
H017 H 0.350591 0.806548 0.738368 0.046 Uiso 1 1 calc R U . . .
C018 C 0.29054(16) 0.92806(17) 0.28788(14) 0.0297(4) Uani 1 1 d . . . . .
H018 H 0.255712 1.002779 0.261441 0.036 Uiso 1 1 calc R U . . .
C019 C 0.44296(16) 0.59162(16) 0.41126(14) 0.0287(4) Uani 1 1 d . . . . .
H01M H 0.407834 0.538705 0.394425 0.043 Uiso 1 1 calc R U . . .
H01N H 0.432011 0.584670 0.477056 0.043 Uiso 1 1 calc R U . . .
H01O H 0.522509 0.574861 0.392546 0.043 Uiso 1 1 calc R U . . .
C01A C 0.9532(2) 0.29399(18) 0.21961(15) 0.0410(6) Uani 1 1 d . . . . .
C01B C 0.63904(18) 0.88542(18) -0.04977(14) 0.0316(4) Uani 1 1 d . . . . .
H01P H 0.570148 0.924265 -0.078106 0.047 Uiso 1 1 calc R U . . .
H01Q H 0.623496 0.827487 0.002921 0.047 Uiso 1 1 calc R U . . .
H01R H 0.692455 0.850505 -0.093595 0.047 Uiso 1 1 calc R U . . .
C01C C 0.14671(17) 0.8636(2) 0.22589(16) 0.0399(5) Uani 1 1 d . . . . .
H01S H 0.151053 0.924027 0.172250 0.060 Uiso 1 1 calc R U . . .
H01T H 0.080318 0.886147 0.265395 0.060 Uiso 1 1 calc R U . . .
H01U H 0.142725 0.795681 0.207070 0.060 Uiso 1 1 calc R U . . .
C01D C 1.0251(2) 0.35943(18) 0.22600(14) 0.0395(5) Uani 1 1 d . . . . .
H01V H 1.089702 0.325173 0.257376 0.047 Uiso 1 1 calc R U . . .
C01E C 0.6399(2) 1.28480(18) -0.05048(17) 0.0421(5) Uani 1 1 d . . . . .
H01W H 0.645783 1.306199 -0.116812 0.063 Uiso 1 1 calc R U . . .
H01X H 0.681053 1.327017 -0.026521 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.561781 1.301675 -0.027414 0.063 Uiso 1 1 calc R U . . .
C01F C 0.4206(2) 0.6417(2) 0.74233(16) 0.0421(5) Uani 1 1 d . . . . .
H01Z H 0.368644 0.629482 0.707953 0.051 Uiso 1 1 calc R U . . .
C01G C 0.5076(2) 0.55446(19) 0.77445(18) 0.0439(6) Uani 1 1 d . . . . .
H012 H 0.514766 0.482087 0.763001 0.053 Uiso 1 1 calc R U . . .
C01H C 0.4843(2) 0.76375(19) 0.81017(17) 0.0443(6) Uani 1 1 d . . . . .
H013 H 0.475905 0.835163 0.823838 0.053 Uiso 1 1 calc R U . . .
C01I C 1.08741(19) 0.5413(2) 0.19235(18) 0.0433(6) Uani 1 1 d . . . . .
H014 H 1.145898 0.494528 0.230484 0.065 Uiso 1 1 calc R U . . .
H015 H 1.049597 0.606050 0.218337 0.065 Uiso 1 1 calc R U . . .
H016 H 1.120297 0.567491 0.131193 0.065 Uiso 1 1 calc R U . . .
C01J C 0.5825(2) 0.5736(2) 0.8226(2) 0.0559(7) Uani 1 1 d . . . . .
H019 H 0.642859 0.514596 0.843993 0.067 Uiso 1 1 calc R U . . .
C01K C 0.5711(3) 0.6784(2) 0.8404(2) 0.0602(8) Uani 1 1 d . . . . .
H020 H 0.623786 0.691242 0.873719 0.072 Uiso 1 1 calc R U . . .
C01L C 0.9771(3) 0.1698(2) 0.26238(17) 0.0613(9) Uani 1 1 d . . . . .
H021 H 1.050310 0.133647 0.238294 0.092 Uiso 1 1 calc R U . . .
H022 H 0.920487 0.136091 0.248274 0.092 Uiso 1 1 calc R U . . .
H023 H 0.976104 0.159200 0.328218 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo01 C013 2.3006(17) . ?
Mo01 C00N 2.3068(17) . ?
Mo01 Cl03 2.3263(4) . ?
Mo01 Cl05 2.3302(4) . ?
Mo01 Cl04 2.3484(4) . ?
Mo01 Cl02 2.3610(4) . ?
N006 C013 1.368(2) . ?
N006 C00V 1.389(2) . ?
N006 C00A 1.446(2) . ?
N007 C00N 1.366(2) . ?
N007 C00J 1.386(2) . ?
N007 C00C 1.452(2) . ?
N008 C013 1.372(2) . ?
N008 C011 1.385(2) . ?
N008 C00F 1.444(2) . ?
N009 C00N 1.374(2) . ?
N009 C00Y 1.387(2) . ?
N009 C00B 1.447(2) . ?
C00A C00G 1.393(2) . ?
C00A C00H 1.396(2) . ?
C00B C00D 1.392(3) . ?
C00B C00Q 1.395(3) . ?
C00C C00E 1.391(3) . ?
C00C C00R 1.402(3) . ?
C00D C00I 1.395(3) . ?
C00D C019 1.501(3) . ?
C00E C00K 1.400(3) . ?
C00E C014 1.507(3) . ?
C00F C00U 1.398(3) . ?
C00F C00O 1.399(3) . ?
C00G C00L 1.390(3) . ?
C00G C012 1.504(2) . ?
C00H C00T 1.390(3) . ?
C00H C01B 1.508(3) . ?
C00I C00M 1.387(3) . ?
C00I H00I 0.9500 . ?
C00J C00Y 1.339(3) . ?
C00J H00J 0.9500 . ?
C00K C00P 1.386(3) . ?
C00K H00K 0.9500 . ?
C00L C00S 1.393(3) . ?
C00L H00L 0.9500 . ?
C00M C018 1.390(3) . ?
C00M C01C 1.509(3) . ?
C00O C010 1.398(3) . ?
C00O C016 1.500(3) . ?
C00P C00Z 1.396(3) . ?
C00P C00W 1.511(3) . ?
C00Q C018 1.389(3) . ?
C00Q C015 1.504(3) . ?
C00R C00Z 1.392(3) . ?
C00R C00X 1.508(3) . ?
C00S C00T 1.388(3) . ?
C00S C01E 1.505(3) . ?
C00T H00T 0.9500 . ?
C00U C01D 1.394(3) . ?
C00U C01I 1.499(3) . ?
C00V C011 1.336(3) . ?
C00V H00V 0.9500 . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00X H00F 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C01A 1.385(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 C01H 1.363(4) . ?
C017 C01F 1.387(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A C01D 1.386(4) . ?
C01A C01L 1.516(3) . ?
C01B H01P 0.9800 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01C H01S 0.9800 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01D H01V 0.9500 . ?
C01E H01W 0.9800 . ?
C01E H01X 0.9800 . ?
C01E H01Y 0.9800 . ?
C01F C01G 1.388(4) . ?
C01F H01Z 0.9500 . ?
C01G C01J 1.364(4) . ?
C01G H012 0.9500 . ?
C01H C01K 1.368(4) . ?
C01H H013 0.9500 . ?
C01I H014 0.9800 . ?
C01I H015 0.9800 . ?
C01I H016 0.9800 . ?
C01J C01K 1.381(4) . ?
C01J H019 0.9500 . ?
C01K H020 0.9500 . ?
C01L H021 0.9800 . ?
C01L H022 0.9800 . ?
C01L H023 0.9800 . ?

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
C013 Mo01 C00N 177.22(6) . . ?
C013 Mo01 Cl03 83.02(4) . . ?
C00N Mo01 Cl03 94.56(4) . . ?
C013 Mo01 Cl05 94.25(4) . . ?
C00N Mo01 Cl05 84.56(4) . . ?
Cl03 Mo01 Cl05 94.290(18) . . ?
C013 Mo01 Cl04 85.26(4) . . ?
C00N Mo01 Cl04 97.24(4) . . ?
Cl03 Mo01 Cl04 167.801(17) . . ?
Cl05 Mo01 Cl04 89.925(18) . . ?
C013 Mo01 Cl02 96.79(4) . . ?
C00N Mo01 Cl02 84.54(4) . . ?
Cl03 Mo01 Cl02 90.170(17) . . ?
Cl05 Mo01 Cl02 168.521(16) . . ?
Cl04 Mo01 Cl02 87.869(16) . . ?
C013 N006 C00V 111.59(15) . . ?
C013 N006 C00A 131.11(14) . . ?
C00V N006 C00A 117.24(15) . . ?
C00N N007 C00J 111.91(15) . . ?
C00N N007 C00C 128.73(15) . . ?
C00J N007 C00C 119.16(15) . . ?
C013 N008 C011 111.66(15) . . ?
C013 N008 C00F 130.50(15) . . ?
C011 N008 C00F 117.69(15) . . ?
C00N N009 C00Y 111.47(15) . . ?
C00N N009 C00B 129.85(15) . . ?
C00Y N009 C00B 118.61(15) . . ?
C00G C00A C00H 122.30(16) . . ?
C00G C00A N006 119.07(15) . . ?
C00H C00A N006 118.17(16) . . ?
C00D C00B C00Q 122.22(16) . . ?
C00D C00B N009 118.47(16) . . ?
C00Q C00B N009 118.95(16) . . ?
C00E C00C C00R 122.35(16) . . ?
C00E C00C N007 119.19(16) . . ?
C00R C00C N007 118.38(15) . . ?
C00B C00D C00I 118.02(17) . . ?
C00B C00D C019 120.69(16) . . ?
C00I C00D C019 121.26(17) . . ?
C00C C00E C00K 117.38(17) . . ?
C00C C00E C014 122.85(17) . . ?
C00K C00E C014 119.70(17) . . ?
C00U C00F C00O 122.19(18) . . ?
C00U C00F N008 119.21(17) . . ?
C00O C00F N008 118.13(17) . . ?
C00L C00G C00A 117.75(16) . . ?
C00L C00G C012 120.77(16) . . ?
C00A C00G C012 121.47(16) . . ?
C00T C00H C00A 117.74(17) . . ?
C00T C00H C01B 120.86(17) . . ?
C00A C00H C01B 121.36(17) . . ?
C00M C00I C00D 121.42(18) . . ?
C00M C00I H00I 119.3 . . ?
C00D C00I H00I 119.3 . . ?
C00Y C00J N007 106.72(16) . . ?
C00Y C00J H00J 126.6 . . ?
N007 C00J H00J 126.6 . . ?
C00P C00K C00E 122.18(17) . . ?
C00P C00K H00K 118.9 . . ?
C00E C00K H00K 118.9 . . ?
C00G C00L C00S 121.80(17) . . ?
C00G C00L H00L 119.1 . . ?
C00S C00L H00L 119.1 . . ?
C00I C00M C018 118.62(17) . . ?
C00I C00M C01C 120.87(19) . . ?
C018 C00M C01C 120.47(19) . . ?
N007 C00N N009 102.93(14) . . ?
N007 C00N Mo01 129.29(12) . . ?
N009 C00N Mo01 127.58(12) . . ?
C010 C00O C00F 117.25(19) . . ?
C010 C00O C016 121.84(19) . . ?
C00F C00O C016 120.89(17) . . ?
C00K C00P C00Z 118.47(17) . . ?
C00K C00P C00W 121.03(17) . . ?
C00Z C00P C00W 120.50(18) . . ?
C018 C00Q C00B 117.49(17) . . ?
C018 C00Q C015 120.53(18) . . ?
C00B C00Q C015 121.97(17) . . ?
C00Z C00R C00C 117.82(17) . . ?
C00Z C00R C00X 120.96(17) . . ?
C00C C00R C00X 121.23(16) . . ?
C00T C00S C00L 118.53(17) . . ?
C00T C00S C01E 120.78(18) . . ?
C00L C00S C01E 120.64(19) . . ?
C00S C00T C00H 121.84(17) . . ?
C00S C00T H00T 119.1 . . ?
C00H C00T H00T 119.1 . . ?
C01D C00U C00F 117.7(2) . . ?
C01D C00U C01I 120.6(2) . . ?
C00F C00U C01I 121.63(19) . . ?
C011 C00V N006 106.93(16) . . ?
C011 C00V H00V 126.5 . . ?
N006 C00V H00V 126.5 . . ?
C00P C00W H00A 109.5 . . ?
C00P C00W H00B 109.5 . . ?
H00A C00W H00B 109.5 . . ?
C00P C00W H00C 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00R C00X H00D 109.5 . . ?
C00R C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
C00R C00X H00F 109.5 . . ?
H00D C00X H00F 109.5 . . ?
H00E C00X H00F 109.5 . . ?
C00J C00Y N009 106.96(16) . . ?
C00J C00Y H00Y 126.5 . . ?
N009 C00Y H00Y 126.5 . . ?
C00R C00Z C00P 121.64(17) . . ?
C00R C00Z H00Z 119.2 . . ?
C00P C00Z H00Z 119.2 . . ?
C01A C010 C00O 122.2(2) . . ?
C01A C010 H010 118.9 . . ?
C00O C010 H010 118.9 . . ?
C00V C011 N008 106.92(16) . . ?
C00V C011 H011 126.5 . . ?
N008 C011 H011 126.5 . . ?
C00G C012 H01A 109.5 . . ?
C00G C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00G C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N006 C013 N008 102.90(14) . . ?
N006 C013 Mo01 128.55(12) . . ?
N008 C013 Mo01 128.37(12) . . ?
C00E C014 H01D 109.5 . . ?
C00E C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00E C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00Q C015 H01G 109.5 . . ?
C00Q C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00Q C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00O C016 H01J 109.5 . . ?
C00O C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00O C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C01H C017 C01F 119.9(2) . . ?
C01H C017 H017 120.1 . . ?
C01F C017 H017 120.1 . . ?
C00Q C018 C00M 122.12(18) . . ?
C00Q C018 H018 118.9 . . ?
C00M C018 H018 118.9 . . ?
C00D C019 H01M 109.5 . . ?
C00D C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00D C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C010 C01A C01D 118.5(2) . . ?
C010 C01A C01L 121.0(3) . . ?
C01D C01A C01L 120.5(2) . . ?
C00H C01B H01P 109.5 . . ?
C00H C01B H01Q 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
C00H C01B H01R 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
C00M C01C H01S 109.5 . . ?
C00M C01C H01T 109.5 . . ?
H01S C01C H01T 109.5 . . ?
C00M C01C H01U 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
C01A C01D C00U 122.0(2) . . ?
C01A C01D H01V 119.0 . . ?
C00U C01D H01V 119.0 . . ?
C00S C01E H01W 109.5 . . ?
C00S C01E H01X 109.5 . . ?
H01W C01E H01X 109.5 . . ?
C00S C01E H01Y 109.5 . . ?
H01W C01E H01Y 109.5 . . ?
H01X C01E H01Y 109.5 . . ?
C017 C01F C01G 119.9(2) . . ?
C017 C01F H01Z 120.0 . . ?
C01G C01F H01Z 120.0 . . ?
C01J C01G C01F 119.4(2) . . ?
C01J C01G H012 120.3 . . ?
C01F C01G H012 120.3 . . ?
C017 C01H C01K 120.2(2) . . ?
C017 C01H H013 119.9 . . ?
C01K C01H H013 119.9 . . ?
C00U C01I H014 109.5 . . ?
C00U C01I H015 109.5 . . ?
H014 C01I H015 109.5 . . ?
C00U C01I H016 109.5 . . ?
H014 C01I H016 109.5 . . ?
H015 C01I H016 109.5 . . ?
C01G C01J C01K 120.3(2) . . ?
C01G C01J H019 119.9 . . ?
C01K C01J H019 119.9 . . ?
C01H C01K C01J 120.3(3) . . ?
C01H C01K H020 119.9 . . ?
C01J C01K H020 119.9 . . ?
C01A C01L H021 109.5 . . ?
C01A C01L H022 109.5 . . ?
H021 C01L H022 109.5 . . ?
C01A C01L H023 109.5 . . ?
H021 C01L H023 109.5 . . ?
H022 C01L H023 109.5 . . ?

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
C013 N006 C00A C00G 90.5(2) . . . . ?
C00V N006 C00A C00G -92.2(2) . . . . ?
C013 N006 C00A C00H -97.1(2) . . . . ?
C00V N006 C00A C00H 80.2(2) . . . . ?
C00N N009 C00B C00D 96.7(2) . . . . ?
C00Y N009 C00B C00D -86.6(2) . . . . ?
C00N N009 C00B C00Q -90.2(2) . . . . ?
C00Y N009 C00B C00Q 86.6(2) . . . . ?
C00N N007 C00C C00E 78.5(2) . . . . ?
C00J N007 C00C C00E -95.9(2) . . . . ?
C00N N007 C00C C00R -104.8(2) . . . . ?
C00J N007 C00C C00R 80.8(2) . . . . ?
C00Q C00B C00D C00I 3.6(3) . . . . ?
N009 C00B C00D C00I 176.56(16) . . . . ?
C00Q C00B C00D C019 -174.41(17) . . . . ?
N009 C00B C00D C019 -1.5(3) . . . . ?
C00R C00C C00E C00K 3.9(3) . . . . ?
N007 C00C C00E C00K -179.57(16) . . . . ?
C00R C00C C00E C014 -179.13(17) . . . . ?
N007 C00C C00E C014 -2.6(3) . . . . ?
C013 N008 C00F C00U -102.2(2) . . . . ?
C011 N008 C00F C00U 82.7(2) . . . . ?
C013 N008 C00F C00O 85.6(2) . . . . ?
C011 N008 C00F C00O -89.6(2) . . . . ?
C00H C00A C00G C00L 2.4(3) . . . . ?
N006 C00A C00G C00L 174.45(16) . . . . ?
C00H C00A C00G C012 -178.92(17) . . . . ?
N006 C00A C00G C012 -6.8(3) . . . . ?
C00G C00A C00H C00T -2.4(3) . . . . ?
N006 C00A C00H C00T -174.53(16) . . . . ?
C00G C00A C00H C01B 175.48(17) . . . . ?
N006 C00A C00H C01B 3.3(3) . . . . ?
C00B C00D C00I C00M -1.2(3) . . . . ?
C019 C00D C00I C00M 176.83(18) . . . . ?
C00N N007 C00J C00Y -1.0(2) . . . . ?
C00C N007 C00J C00Y 174.30(16) . . . . ?
C00C C00E C00K C00P -0.6(3) . . . . ?
C014 C00E C00K C00P -177.74(18) . . . . ?
C00A C00G C00L C00S -0.8(3) . . . . ?
C012 C00G C00L C00S -179.54(18) . . . . ?
C00D C00I C00M C018 -0.7(3) . . . . ?
C00D C00I C00M C01C -178.36(19) . . . . ?
C00J N007 C00N N009 1.43(19) . . . . ?
C00C N007 C00N N009 -173.31(16) . . . . ?
C00J N007 C00N Mo01 -173.64(13) . . . . ?
C00C N007 C00N Mo01 11.6(3) . . . . ?
C00Y N009 C00N N007 -1.35(19) . . . . ?
C00B N009 C00N N007 175.59(17) . . . . ?
C00Y N009 C00N Mo01 173.83(13) . . . . ?
C00B N009 C00N Mo01 -9.2(3) . . . . ?
C00U C00F C00O C010 3.4(3) . . . . ?
N008 C00F C00O C010 175.47(16) . . . . ?
C00U C00F C00O C016 -175.13(17) . . . . ?
N008 C00F C00O C016 -3.1(3) . . . . ?
C00E C00K C00P C00Z -2.6(3) . . . . ?
C00E C00K C00P C00W 177.28(18) . . . . ?
C00D C00B C00Q C018 -4.0(3) . . . . ?
N009 C00B C00Q C018 -176.86(16) . . . . ?
C00D C00B C00Q C015 174.51(17) . . . . ?
N009 C00B C00Q C015 1.6(3) . . . . ?
C00E C00C C00R C00Z -3.7(3) . . . . ?
N007 C00C C00R C00Z 179.71(16) . . . . ?
C00E C00C C00R C00X 176.03(17) . . . . ?
N007 C00C C00R C00X -0.6(3) . . . . ?
C00G C00L C00S C00T -0.6(3) . . . . ?
C00G C00L C00S C01E -178.1(2) . . . . ?
C00L C00S C00T C00H 0.6(3) . . . . ?
C01E C00S C00T C00H 178.1(2) . . . . ?
C00A C00H C00T C00S 0.8(3) . . . . ?
C01B C00H C00T C00S -177.03(18) . . . . ?
C00O C00F C00U C01D -3.7(3) . . . . ?
N008 C00F C00U C01D -175.68(17) . . . . ?
C00O C00F C00U C01I 174.72(18) . . . . ?
N008 C00F C00U C01I 2.8(3) . . . . ?
C013 N006 C00V C011 0.3(2) . . . . ?
C00A N006 C00V C011 -177.49(17) . . . . ?
N007 C00J C00Y N009 0.1(2) . . . . ?
C00N N009 C00Y C00J 0.8(2) . . . . ?
C00B N009 C00Y C00J -176.52(16) . . . . ?
C00C C00R C00Z C00P 0.3(3) . . . . ?
C00X C00R C00Z C00P -179.46(17) . . . . ?
C00K C00P C00Z C00R 2.8(3) . . . . ?
C00W C00P C00Z C00R -177.10(17) . . . . ?
C00F C00O C010 C01A -0.7(3) . . . . ?
C016 C00O C010 C01A 177.91(19) . . . . ?
N006 C00V C011 N008 -0.1(2) . . . . ?
C013 N008 C011 C00V -0.1(2) . . . . ?
C00F N008 C011 C00V 175.93(17) . . . . ?
C00V N006 C013 N008 -0.33(19) . . . . ?
C00A N006 C013 N008 177.03(16) . . . . ?
C00V N006 C013 Mo01 175.13(13) . . . . ?
C00A N006 C013 Mo01 -7.5(3) . . . . ?
C011 N008 C013 N006 0.28(19) . . . . ?
C00F N008 C013 N006 -175.13(17) . . . . ?
C011 N008 C013 Mo01 -175.19(13) . . . . ?
C00F N008 C013 Mo01 9.4(3) . . . . ?
C00B C00Q C018 C00M 1.9(3) . . . . ?
C015 C00Q C018 C00M -176.59(19) . . . . ?
C00I C00M C018 C00Q 0.4(3) . . . . ?
C01C C00M C018 C00Q 178.01(19) . . . . ?
C00O C010 C01A C01D -1.7(3) . . . . ?
C00O C010 C01A C01L 179.45(19) . . . . ?
C010 C01A C01D C00U 1.4(3) . . . . ?
C01L C01A C01D C00U -179.7(2) . . . . ?
C00F C00U C01D C01A 1.2(3) . . . . ?
C01I C00U C01D C01A -177.2(2) . . . . ?
C01H C017 C01F C01G -0.3(4) . . . . ?
C017 C01F C01G C01J -0.9(4) . . . . ?
C01F C017 C01H C01K 1.5(4) . . . . ?
C01F C01G C01J C01K 1.0(4) . . . . ?
C017 C01H C01K C01J -1.5(5) . . . . ?
C01G C01J C01K C01H 0.3(5) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.065



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2214149'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_vrf_PLAT601_compound_2          
;
PROBLEM: Unit cell contains solvent accessible voids of . 108Ang**3

RESPONSE: The solvent accessible void was localized, but no residual denisty
 suiting to a solvent molecule was observed.
The void has no influence on the structure of the main molecule.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Cl4 Mo N4, C6 H6'
_chemical_formula_sum            'C60 H78 Cl4 Mo N4'
_chemical_formula_weight         1093.00

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.2641(3)
_cell_length_b                   47.2641(3)
_cell_length_c                   14.00810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27100.2(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39361
_cell_measurement_theta_min      3.3060
_cell_measurement_theta_max      77.3910

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             10368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.699
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59825
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.239
_diffrn_reflns_theta_max         77.740
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12565
_reflns_number_gt                11652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
; 
The solvent molecule benzen showed disorder. The geometry was fixed using the idealzied geometry
with AFIX 176 and the rigid body restraints simu and rigu were used. Ueq was determined by a free variable.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+90.8091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12565
_refine_ls_number_parameters     598
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.29905(2) 0.44099(2) 0.49859(2) 0.01678(6) Uani 1 1 d . . . . .
Cl02 Cl 0.33628(2) 0.42981(2) 0.41960(4) 0.02616(11) Uani 1 1 d . . . . .
Cl03 Cl 0.34055(2) 0.47835(2) 0.59989(4) 0.02576(11) Uani 1 1 d . . . . .
Cl04 Cl 0.25996(2) 0.44364(2) 0.59412(4) 0.02570(11) Uani 1 1 d . . . . .
Cl05 Cl 0.26022(2) 0.41190(2) 0.38090(4) 0.02668(12) Uani 1 1 d . . . . .
N006 N 0.30516(4) 0.39305(4) 0.66242(12) 0.0193(3) Uani 1 1 d . . . . .
N007 N 0.33631(4) 0.50487(4) 0.35193(12) 0.0190(3) Uani 1 1 d . . . . .
N008 N 0.26424(4) 0.36342(4) 0.57272(12) 0.0187(3) Uani 1 1 d . . . . .
N009 N 0.29544(4) 0.50573(4) 0.41386(12) 0.0204(3) Uani 1 1 d . . . . .
C00A C 0.23906(5) 0.34876(5) 0.50051(15) 0.0225(4) Uani 1 1 d . . . . .
C00B C 0.29188(6) 0.36114(5) 0.69421(16) 0.0256(4) Uani 1 1 d . . . . .
H00B H 0.299556 0.353820 0.745960 0.031 Uiso 1 1 calc R U . . .
C00C C 0.33188(5) 0.41820(5) 0.71755(14) 0.0196(4) Uani 1 1 d . . . . .
C00D C 0.36043(5) 0.49689(5) 0.31676(14) 0.0201(4) Uani 1 1 d . . . . .
C00E C 0.32391(5) 0.43135(5) 0.79549(15) 0.0215(4) Uani 1 1 d . . . . .
C00F C 0.35204(5) 0.47652(5) 0.23667(15) 0.0234(4) Uani 1 1 d . . . . .
C00G C 0.31065(5) 0.48754(5) 0.41296(14) 0.0182(4) Uani 1 1 d . . . . .
C00H C 0.33672(5) 0.53242(5) 0.31684(15) 0.0234(4) Uani 1 1 d . . . . .
H00H H 0.352188 0.547931 0.273615 0.028 Uiso 1 1 calc R U . . .
C00I C 0.28832(5) 0.39530(5) 0.58580(14) 0.0179(4) Uani 1 1 d . . . . .
C00J C 0.36368(5) 0.42527(5) 0.69710(15) 0.0219(4) Uani 1 1 d . . . . .
C00K C 0.26619(5) 0.34257(5) 0.63822(15) 0.0243(4) Uani 1 1 d . . . . .
H00K H 0.252085 0.319609 0.642649 0.029 Uiso 1 1 calc R U . . .
C00L C 0.37618(6) 0.47093(6) 0.19932(16) 0.0280(5) Uani 1 1 d . . . . .
H00L H 0.371563 0.457452 0.144583 0.034 Uiso 1 1 calc R U . . .
C00M C 0.31117(6) 0.53305(5) 0.35543(16) 0.0247(4) Uani 1 1 d . . . . .
H00M H 0.304966 0.549073 0.344934 0.030 Uiso 1 1 calc R U . . .
C00N C 0.28919(6) 0.42404(6) 0.81346(16) 0.0253(4) Uani 1 1 d . . . . .
H00N H 0.276741 0.415397 0.752570 0.030 Uiso 1 1 calc R U . . .
C00O C 0.20800(6) 0.47888(7) 0.45240(19) 0.0346(5) Uani 1 1 d . . . . .
H00O H 0.187685 0.467221 0.420021 0.041 Uiso 1 1 calc R U . . .
C00P C 0.39124(5) 0.51201(5) 0.35896(15) 0.0225(4) Uani 1 1 d . . . . .
C00Q C 0.41427(6) 0.50506(6) 0.31980(17) 0.0280(5) Uani 1 1 d . . . . .
H00Q H 0.435405 0.514372 0.347523 0.034 Uiso 1 1 calc R U . . .
C00R C 0.40673(6) 0.48478(6) 0.24106(18) 0.0307(5) Uani 1 1 d . . . . .
H00R H 0.422732 0.480347 0.215502 0.037 Uiso 1 1 calc R U . . .
C00S C 0.26541(5) 0.49968(5) 0.46014(15) 0.0225(4) Uani 1 1 d . . . . .
C00T C 0.20854(6) 0.34527(5) 0.51929(19) 0.0307(5) Uani 1 1 d . . . . .
C00U C 0.34944(6) 0.45231(6) 0.85516(16) 0.0257(4) Uani 1 1 d . . . . .
H00U H 0.344922 0.461527 0.909246 0.031 Uiso 1 1 calc R U . . .
C00V C 0.20908(7) 0.49196(7) 0.5413(2) 0.0388(6) Uani 1 1 d . . . . .
H00V H 0.189516 0.488888 0.569956 0.047 Uiso 1 1 calc R U . . .
C00W C 0.23450(6) 0.46842(7) 0.31011(17) 0.0312(5) Uani 1 1 d . . . . .
H00W H 0.254914 0.467427 0.299785 0.037 Uiso 1 1 calc R U . . .
C00X C 0.23633(6) 0.48247(6) 0.40901(17) 0.0265(5) Uani 1 1 d . . . . .
C00Y C 0.38126(6) 0.45993(6) 0.83705(17) 0.0291(5) Uani 1 1 d . . . . .
H00Y H 0.398341 0.474323 0.878501 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.41829(6) 0.57133(6) 0.39954(19) 0.0331(5) Uani 1 1 d . . . . .
H00A H 0.423898 0.587038 0.451774 0.050 Uiso 1 1 calc R U . . .
H00C H 0.404034 0.573936 0.353958 0.050 Uiso 1 1 calc R U . . .
H00D H 0.438309 0.575255 0.367077 0.050 Uiso 1 1 calc R U . . .
C010 C 0.40045(5) 0.53635(5) 0.44010(16) 0.0249(4) Uani 1 1 d . . . . .
H010 H 0.379780 0.532725 0.470713 0.030 Uiso 1 1 calc R U . . .
C011 C 0.26750(6) 0.51409(6) 0.54892(16) 0.0266(5) Uani 1 1 d . . . . .
C012 C 0.31830(6) 0.46124(6) 0.19169(16) 0.0291(5) Uani 1 1 d . . . . .
H012 H 0.302692 0.459646 0.242450 0.035 Uiso 1 1 calc R U . . .
C013 C 0.37166(5) 0.40996(5) 0.61367(16) 0.0247(4) Uani 1 1 d . . . . .
H013 H 0.352508 0.400499 0.569328 0.030 Uiso 1 1 calc R U . . .
C014 C 0.29995(6) 0.53393(6) 0.60061(18) 0.0331(5) Uani 1 1 d . . . . .
H014 H 0.315093 0.526401 0.577338 0.040 Uiso 1 1 calc R U . . .
C015 C 0.24609(7) 0.33553(6) 0.42029(16) 0.0320(5) Uani 1 1 d . . . . .
C016 C 0.40159(6) 0.43509(6) 0.55757(18) 0.0307(5) Uani 1 1 d . . . . .
H01A H 0.404635 0.424624 0.501200 0.046 Uiso 1 1 calc R U . . .
H01B H 0.421020 0.443669 0.598249 0.046 Uiso 1 1 calc R U . . .
H01C H 0.398241 0.453062 0.537385 0.046 Uiso 1 1 calc R U . . .
C017 C 0.38828(5) 0.44668(5) 0.75886(17) 0.0263(5) Uani 1 1 d . . . . .
H017 H 0.410258 0.452241 0.746927 0.032 Uiso 1 1 calc R U . . .
C018 C 0.42120(6) 0.53237(6) 0.51738(18) 0.0325(5) Uani 1 1 d . . . . .
H01D H 0.424889 0.547477 0.570049 0.049 Uiso 1 1 calc R U . . .
H01E H 0.442254 0.537206 0.490128 0.049 Uiso 1 1 calc R U . . .
H01F H 0.409720 0.509870 0.541312 0.049 Uiso 1 1 calc R U . . .
C019 C 0.37634(7) 0.38193(6) 0.6494(2) 0.0375(6) Uani 1 1 d . . . . .
H01G H 0.380620 0.371563 0.595046 0.056 Uiso 1 1 calc R U . . .
H01H H 0.356506 0.365760 0.682461 0.056 Uiso 1 1 calc R U . . .
H01I H 0.394877 0.390536 0.693630 0.056 Uiso 1 1 calc R U . . .
C01A C 0.18411(7) 0.32769(6) 0.4514(3) 0.0474(8) Uani 1 1 d . . . . .
H01J H 0.162852 0.324635 0.460687 0.057 Uiso 1 1 calc R U . . .
C01B C 0.20549(7) 0.43384(8) 0.2997(2) 0.0434(7) Uani 1 1 d . . . . .
H01K H 0.207455 0.424303 0.239714 0.065 Uiso 1 1 calc R U . . .
H01L H 0.185148 0.434603 0.299409 0.065 Uiso 1 1 calc R U . . .
H01M H 0.205255 0.420423 0.353390 0.065 Uiso 1 1 calc R U . . .
C01C C 0.29662(8) 0.52897(8) 0.70832(19) 0.0429(6) Uani 1 1 d . . . . .
H01N H 0.318384 0.538797 0.737240 0.064 Uiso 1 1 calc R U . . .
H01O H 0.284494 0.505536 0.722602 0.064 Uiso 1 1 calc R U . . .
H01P H 0.284831 0.539381 0.734426 0.064 Uiso 1 1 calc R U . . .
C01D C 0.23294(8) 0.49062(8) 0.2327(2) 0.0448(7) Uani 1 1 d . . . . .
H01Q H 0.233025 0.481738 0.169504 0.067 Uiso 1 1 calc R U . . .
H01R H 0.251935 0.512616 0.238594 0.067 Uiso 1 1 calc R U . . .
H01S H 0.212878 0.491659 0.240458 0.067 Uiso 1 1 calc R U . . .
C01E C 0.23845(7) 0.50951(7) 0.58890(18) 0.0337(5) Uani 1 1 d . . . . .
H01T H 0.238892 0.518591 0.649755 0.040 Uiso 1 1 calc R U . . .
C01F C 0.27198(8) 0.39771(8) 0.8899(2) 0.0483(7) Uani 1 1 d . . . . .
H01U H 0.250019 0.394308 0.900998 0.072 Uiso 1 1 calc R U . . .
H01V H 0.284551 0.404738 0.949352 0.072 Uiso 1 1 calc R U . . .
H01W H 0.270347 0.377234 0.868172 0.072 Uiso 1 1 calc R U . . .
C01G C 0.28847(7) 0.45498(7) 0.8387(2) 0.0381(6) Uani 1 1 d . . . . .
H01X H 0.265781 0.450240 0.840368 0.057 Uiso 1 1 calc R U . . .
H01Y H 0.300636 0.471795 0.790525 0.057 Uiso 1 1 calc R U . . .
H01Z H 0.298533 0.462851 0.901452 0.057 Uiso 1 1 calc R U . . .
C01H C 0.31738(7) 0.48298(7) 0.11226(19) 0.0398(6) Uani 1 1 d . . . . .
H011 H 0.295407 0.472686 0.084594 0.060 Uiso 1 1 calc R U . . .
H015 H 0.333191 0.485826 0.062565 0.060 Uiso 1 1 calc R U . . .
H016 H 0.322961 0.504338 0.138740 0.060 Uiso 1 1 calc R U . . .
C01I C 0.20159(6) 0.35896(6) 0.6084(2) 0.0399(6) Uani 1 1 d . . . . .
H018 H 0.223034 0.375566 0.636224 0.048 Uiso 1 1 calc R U . . .
C01J C 0.22077(9) 0.31865(6) 0.3556(2) 0.0478(8) Uani 1 1 d . . . . .
H019 H 0.224592 0.309681 0.299689 0.057 Uiso 1 1 calc R U . . .
C01K C 0.31547(8) 0.57036(8) 0.5775(2) 0.0505(8) Uani 1 1 d . . . . .
H020 H 0.336035 0.582604 0.612653 0.076 Uiso 1 1 calc R U . . .
H021 H 0.300503 0.578090 0.596142 0.076 Uiso 1 1 calc R U . . .
H022 H 0.319793 0.573707 0.508768 0.076 Uiso 1 1 calc R U . . .
C01L C 0.30653(7) 0.42675(7) 0.1546(2) 0.0438(7) Uani 1 1 d . . . . .
H023 H 0.283561 0.416727 0.135512 0.066 Uiso 1 1 calc R U . . .
H024 H 0.308721 0.413620 0.205120 0.066 Uiso 1 1 calc R U . . .
H025 H 0.319751 0.427758 0.099449 0.066 Uiso 1 1 calc R U . . .
C01M C 0.27915(8) 0.33829(7) 0.4051(2) 0.0421(7) Uani 1 1 d . . . . .
H026 H 0.295176 0.355808 0.448372 0.050 Uiso 1 1 calc R U . . .
C01N C 0.19044(9) 0.31476(7) 0.3712(2) 0.0570(10) Uani 1 1 d . . . . .
H027 H 0.173493 0.302992 0.326209 0.068 Uiso 1 1 calc R U . . .
C01O C 0.29191(12) 0.34730(9) 0.3030(2) 0.0722(13) Uani 1 1 d . . . . .
H028 H 0.315062 0.353602 0.301247 0.108 Uiso 1 1 calc R U . . .
H029 H 0.289407 0.365620 0.281126 0.108 Uiso 1 1 calc R U . . .
H02A H 0.279459 0.328443 0.261090 0.108 Uiso 1 1 calc R U . . .
C01P C 0.27758(9) 0.30614(8) 0.4329(3) 0.0550(9) Uani 1 1 d . . . . .
H02B H 0.299538 0.308902 0.429852 0.083 Uiso 1 1 calc R U . . .
H02C H 0.263134 0.288853 0.388656 0.083 Uiso 1 1 calc R U . . .
H02D H 0.269069 0.300129 0.498040 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.18389(10) 0.33200(8) 0.6827(3) 0.0679(12) Uani 1 1 d . . . . .
H02E H 0.179943 0.341309 0.740236 0.102 Uiso 1 1 calc R U . . .
H02F H 0.197418 0.322343 0.698927 0.102 Uiso 1 1 calc R U . . .
H02G H 0.162982 0.315078 0.656521 0.102 Uiso 1 1 calc R U . . .
C01R C 0.18217(8) 0.37618(8) 0.5854(4) 0.0740(13) Uani 1 1 d . . . . .
H02H H 0.179851 0.386447 0.643376 0.111 Uiso 1 1 calc R U . . .
H02I H 0.160477 0.360146 0.561497 0.111 Uiso 1 1 calc R U . . .
H02J H 0.193773 0.392940 0.536632 0.111 Uiso 1 1 calc R U . . .
C1_1 C 0.34597(13) 0.62039(17) 0.2817(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H1_1 H 0.323852 0.610085 0.261270 0.101 Uiso 0.478(4) 1 calc R U P A 1
C2_1 C 0.35469(15) 0.63549(19) 0.3704(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H2_1 H 0.338536 0.635512 0.410735 0.101 Uiso 0.478(4) 1 calc R U P A 1
C3_1 C 0.38706(17) 0.65057(19) 0.4003(4) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H3_1 H 0.393018 0.660894 0.460945 0.101 Uiso 0.478(4) 1 calc R U P A 1
C4_1 C 0.41070(13) 0.65054(18) 0.3413(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H4_1 H 0.432817 0.660850 0.361690 0.101 Uiso 0.478(4) 1 calc R U P A 1
C5_1 C 0.40198(15) 0.63544(19) 0.2525(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H5_1 H 0.418134 0.635423 0.212224 0.101 Uiso 0.478(4) 1 calc R U P A 1
C6_1 C 0.36961(17) 0.62036(18) 0.2227(4) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H6_1 H 0.363652 0.610041 0.162012 0.101 Uiso 0.478(4) 1 calc R U P A 1
C1_2 C 0.36780(11) 0.63444(16) 0.3293(5) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H1_2 H 0.344817 0.625433 0.324750 0.101 Uiso 0.522(4) 1 calc R U P A 2
C2_2 C 0.38492(14) 0.65510(17) 0.4047(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H2_2 H 0.373653 0.660206 0.451587 0.101 Uiso 0.522(4) 1 calc R U P A 2
C3_2 C 0.41855(14) 0.66828(16) 0.4114(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H3_2 H 0.430253 0.682399 0.462876 0.101 Uiso 0.522(4) 1 calc R U P A 2
C4_2 C 0.43504(11) 0.66081(16) 0.3427(5) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H4_2 H 0.458016 0.669819 0.347330 0.101 Uiso 0.522(4) 1 calc R U P A 2
C5_2 C 0.41791(15) 0.64015(17) 0.2674(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H5_2 H 0.429181 0.635045 0.220493 0.101 Uiso 0.522(4) 1 calc R U P A 2
C6_2 C 0.38429(15) 0.62697(15) 0.2607(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H6_2 H 0.372581 0.612852 0.209201 0.101 Uiso 0.522(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo01 C00I 2.306(2) . ?
Mo01 C00G 2.318(2) . ?
Mo01 Cl04 2.3349(5) . ?
Mo01 Cl05 2.3351(5) . ?
Mo01 Cl03 2.3485(5) . ?
Mo01 Cl02 2.3515(5) . ?
N006 C00I 1.372(3) . ?
N006 C00B 1.385(3) . ?
N006 C00C 1.450(3) . ?
N007 C00G 1.371(3) . ?
N007 C00H 1.383(3) . ?
N007 C00D 1.454(3) . ?
N008 C00I 1.373(3) . ?
N008 C00K 1.383(3) . ?
N008 C00A 1.447(3) . ?
N009 C00G 1.369(3) . ?
N009 C00M 1.389(3) . ?
N009 C00S 1.453(3) . ?
C00A C00T 1.392(3) . ?
C00A C015 1.404(3) . ?
C00B C00K 1.340(3) . ?
C00B H00B 0.9500 . ?
C00C C00J 1.397(3) . ?
C00C C00E 1.398(3) . ?
C00D C00P 1.393(3) . ?
C00D C00F 1.400(3) . ?
C00E C00U 1.393(3) . ?
C00E C00N 1.520(3) . ?
C00F C00L 1.395(3) . ?
C00F C012 1.520(3) . ?
C00H C00M 1.337(3) . ?
C00H H00H 0.9500 . ?
C00J C017 1.396(3) . ?
C00J C013 1.518(3) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.382(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C01G 1.522(3) . ?
C00N C01F 1.531(4) . ?
C00N H00N 1.0000 . ?
C00O C00V 1.380(4) . ?
C00O C00X 1.401(3) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.397(3) . ?
C00P C010 1.518(3) . ?
C00Q C00R 1.386(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S C00X 1.395(3) . ?
C00S C011 1.397(3) . ?
C00T C01A 1.403(4) . ?
C00T C01I 1.515(4) . ?
C00U C00Y 1.384(3) . ?
C00U H00U 0.9500 . ?
C00V C01E 1.381(4) . ?
C00V H00V 0.9500 . ?
C00W C00X 1.520(3) . ?
C00W C01B 1.527(4) . ?
C00W C01D 1.536(4) . ?
C00W H00W 1.0000 . ?
C00Y C017 1.382(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.540(3) . ?
C00Z H00A 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C010 C018 1.534(3) . ?
C010 H010 1.0000 . ?
C011 C01E 1.396(3) . ?
C011 C014 1.522(3) . ?
C012 C01L 1.526(4) . ?
C012 C01H 1.530(4) . ?
C012 H012 1.0000 . ?
C013 C019 1.532(3) . ?
C013 C016 1.533(3) . ?
C013 H013 1.0000 . ?
C014 C01C 1.523(4) . ?
C014 C01K 1.531(4) . ?
C014 H014 1.0000 . ?
C015 C01J 1.391(4) . ?
C015 C01M 1.517(4) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 0.9500 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A C01N 1.381(5) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01N 0.9800 . ?
C01C H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9500 . ?
C01F H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H01Z 0.9800 . ?
C01H H011 0.9800 . ?
C01H H015 0.9800 . ?
C01H H016 0.9800 . ?
C01I C01Q 1.530(4) . ?
C01I C01R 1.535(4) . ?
C01I H018 1.0000 . ?
C01J C01N 1.368(5) . ?
C01J H019 0.9500 . ?
C01K H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01L H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01M C01O 1.527(4) . ?
C01M C01P 1.534(4) . ?
C01M H026 1.0000 . ?
C01N H027 0.9500 . ?
C01O H028 0.9800 . ?
C01O H029 0.9800 . ?
C01O H02A 0.9800 . ?
C01P H02B 0.9800 . ?
C01P H02C 0.9800 . ?
C01P H02D 0.9800 . ?
C01Q H02E 0.9800 . ?
C01Q H02F 0.9800 . ?
C01Q H02G 0.9800 . ?
C01R H02H 0.9800 . ?
C01R H02I 0.9800 . ?
C01R H02J 0.9800 . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?

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
C00I Mo01 C00G 178.89(8) . . ?
C00I Mo01 Cl04 86.40(5) . . ?
C00G Mo01 Cl04 93.65(5) . . ?
C00I Mo01 Cl05 94.74(5) . . ?
C00G Mo01 Cl05 86.38(5) . . ?
Cl04 Mo01 Cl05 91.50(2) . . ?
C00I Mo01 Cl03 95.40(5) . . ?
C00G Mo01 Cl03 83.49(5) . . ?
Cl04 Mo01 Cl03 89.95(2) . . ?
Cl05 Mo01 Cl03 169.834(19) . . ?
C00I Mo01 Cl02 82.98(5) . . ?
C00G Mo01 Cl02 96.97(5) . . ?
Cl04 Mo01 Cl02 169.376(19) . . ?
Cl05 Mo01 Cl02 89.51(2) . . ?
Cl03 Mo01 Cl02 90.91(2) . . ?
C00I N006 C00B 111.80(17) . . ?
C00I N006 C00C 130.86(17) . . ?
C00B N006 C00C 117.13(17) . . ?
C00G N007 C00H 112.05(17) . . ?
C00G N007 C00D 129.11(17) . . ?
C00H N007 C00D 118.70(17) . . ?
C00I N008 C00K 112.31(17) . . ?
C00I N008 C00A 130.59(17) . . ?
C00K N008 C00A 117.03(17) . . ?
C00G N009 C00M 111.92(17) . . ?
C00G N009 C00S 130.44(18) . . ?
C00M N009 C00S 117.50(18) . . ?
C00T C00A C015 124.1(2) . . ?
C00T C00A N008 118.7(2) . . ?
C015 C00A N008 116.8(2) . . ?
C00K C00B N006 107.09(19) . . ?
C00K C00B H00B 126.5 . . ?
N006 C00B H00B 126.5 . . ?
C00J C00C C00E 123.4(2) . . ?
C00J C00C N006 118.60(18) . . ?
C00E C00C N006 117.56(19) . . ?
C00P C00D C00F 123.8(2) . . ?
C00P C00D N007 118.51(19) . . ?
C00F C00D N007 117.43(19) . . ?
C00U C00E C00C 117.1(2) . . ?
C00U C00E C00N 121.0(2) . . ?
C00C C00E C00N 121.91(19) . . ?
C00L C00F C00D 117.0(2) . . ?
C00L C00F C012 121.2(2) . . ?
C00D C00F C012 121.9(2) . . ?
N009 C00G N007 102.50(17) . . ?
N009 C00G Mo01 129.93(14) . . ?
N007 C00G Mo01 127.47(14) . . ?
C00M C00H N007 106.85(19) . . ?
C00M C00H H00H 126.6 . . ?
N007 C00H H00H 126.6 . . ?
N006 C00I N008 102.35(17) . . ?
N006 C00I Mo01 128.52(14) . . ?
N008 C00I Mo01 129.10(14) . . ?
C017 C00J C00C 117.0(2) . . ?
C017 C00J C013 120.5(2) . . ?
C00C C00J C013 122.54(19) . . ?
C00B C00K N008 106.44(19) . . ?
C00B C00K H00K 126.8 . . ?
N008 C00K H00K 126.8 . . ?
C00R C00L C00F 120.8(2) . . ?
C00R C00L H00L 119.6 . . ?
C00F C00L H00L 119.6 . . ?
C00H C00M N009 106.67(19) . . ?
C00H C00M H00M 126.7 . . ?
N009 C00M H00M 126.7 . . ?
C00E C00N C01G 111.1(2) . . ?
C00E C00N C01F 112.0(2) . . ?
C01G C00N C01F 111.1(2) . . ?
C00E C00N H00N 107.4 . . ?
C01G C00N H00N 107.4 . . ?
C01F C00N H00N 107.4 . . ?
C00V C00O C00X 121.2(2) . . ?
C00V C00O H00O 119.4 . . ?
C00X C00O H00O 119.4 . . ?
C00D C00P C00Q 116.8(2) . . ?
C00D C00P C010 122.4(2) . . ?
C00Q C00P C010 120.7(2) . . ?
C00R C00Q C00P 120.9(2) . . ?
C00R C00Q H00Q 119.5 . . ?
C00P C00Q H00Q 119.5 . . ?
C00L C00R C00Q 120.7(2) . . ?
C00L C00R H00R 119.6 . . ?
C00Q C00R H00R 119.6 . . ?
C00X C00S C011 123.4(2) . . ?
C00X C00S N009 117.8(2) . . ?
C011 C00S N009 118.5(2) . . ?
C00A C00T C01A 116.0(3) . . ?
C00A C00T C01I 122.5(2) . . ?
C01A C00T C01I 121.4(3) . . ?
C00Y C00U C00E 121.2(2) . . ?
C00Y C00U H00U 119.4 . . ?
C00E C00U H00U 119.4 . . ?
C00O C00V C01E 120.3(2) . . ?
C00O C00V H00V 119.8 . . ?
C01E C00V H00V 119.8 . . ?
C00X C00W C01B 112.3(2) . . ?
C00X C00W C01D 110.9(2) . . ?
C01B C00W C01D 109.9(2) . . ?
C00X C00W H00W 107.9 . . ?
C01B C00W H00W 107.9 . . ?
C01D C00W H00W 107.9 . . ?
C00S C00X C00O 116.8(2) . . ?
C00S C00X C00W 123.2(2) . . ?
C00O C00X C00W 120.0(2) . . ?
C017 C00Y C00U 120.2(2) . . ?
C017 C00Y H00Y 119.9 . . ?
C00U C00Y H00Y 119.9 . . ?
C010 C00Z H00A 109.5 . . ?
C010 C00Z H00C 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
C010 C00Z H00D 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C00P C010 C018 113.19(19) . . ?
C00P C010 C00Z 109.44(19) . . ?
C018 C010 C00Z 110.56(19) . . ?
C00P C010 H010 107.8 . . ?
C018 C010 H010 107.8 . . ?
C00Z C010 H010 107.8 . . ?
C01E C011 C00S 117.2(2) . . ?
C01E C011 C014 121.0(2) . . ?
C00S C011 C014 121.8(2) . . ?
C00F C012 C01L 112.6(2) . . ?
C00F C012 C01H 111.0(2) . . ?
C01L C012 C01H 110.6(2) . . ?
C00F C012 H012 107.5 . . ?
C01L C012 H012 107.5 . . ?
C01H C012 H012 107.5 . . ?
C00J C013 C019 109.76(19) . . ?
C00J C013 C016 112.21(19) . . ?
C019 C013 C016 111.2(2) . . ?
C00J C013 H013 107.8 . . ?
C019 C013 H013 107.8 . . ?
C016 C013 H013 107.8 . . ?
C011 C014 C01C 112.4(2) . . ?
C011 C014 C01K 111.1(2) . . ?
C01C C014 C01K 109.7(2) . . ?
C011 C014 H014 107.8 . . ?
C01C C014 H014 107.8 . . ?
C01K C014 H014 107.8 . . ?
C01J C015 C00A 116.7(3) . . ?
C01J C015 C01M 120.8(3) . . ?
C00A C015 C01M 122.5(2) . . ?
C013 C016 H01A 109.5 . . ?
C013 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C013 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00Y C017 C00J 121.2(2) . . ?
C00Y C017 H017 119.4 . . ?
C00J C017 H017 119.4 . . ?
C010 C018 H01D 109.5 . . ?
C010 C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C010 C018 H01F 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C013 C019 H01G 109.5 . . ?
C013 C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C013 C019 H01I 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C01N C01A C00T 121.1(3) . . ?
C01N C01A H01J 119.4 . . ?
C00T C01A H01J 119.4 . . ?
C00W C01B H01K 109.5 . . ?
C00W C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C00W C01B H01M 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C014 C01C H01N 109.5 . . ?
C014 C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C014 C01C H01P 109.5 . . ?
H01N C01C H01P 109.5 . . ?
H01O C01C H01P 109.5 . . ?
C00W C01D H01Q 109.5 . . ?
C00W C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C00W C01D H01S 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C00V C01E C011 121.0(2) . . ?
C00V C01E H01T 119.5 . . ?
C011 C01E H01T 119.5 . . ?
C00N C01F H01U 109.5 . . ?
C00N C01F H01V 109.5 . . ?
H01U C01F H01V 109.5 . . ?
C00N C01F H01W 109.5 . . ?
H01U C01F H01W 109.5 . . ?
H01V C01F H01W 109.5 . . ?
C00N C01G H01X 109.5 . . ?
C00N C01G H01Y 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
C00N C01G H01Z 109.5 . . ?
H01X C01G H01Z 109.5 . . ?
H01Y C01G H01Z 109.5 . . ?
C012 C01H H011 109.5 . . ?
C012 C01H H015 109.5 . . ?
H011 C01H H015 109.5 . . ?
C012 C01H H016 109.5 . . ?
H011 C01H H016 109.5 . . ?
H015 C01H H016 109.5 . . ?
C00T C01I C01Q 110.5(2) . . ?
C00T C01I C01R 111.6(3) . . ?
C01Q C01I C01R 111.2(3) . . ?
C00T C01I H018 107.8 . . ?
C01Q C01I H018 107.8 . . ?
C01R C01I H018 107.8 . . ?
C01N C01J C015 121.1(3) . . ?
C01N C01J H019 119.5 . . ?
C015 C01J H019 119.5 . . ?
C014 C01K H020 109.5 . . ?
C014 C01K H021 109.5 . . ?
H020 C01K H021 109.5 . . ?
C014 C01K H022 109.5 . . ?
H020 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C012 C01L H023 109.5 . . ?
C012 C01L H024 109.5 . . ?
H023 C01L H024 109.5 . . ?
C012 C01L H025 109.5 . . ?
H023 C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C015 C01M C01O 113.7(3) . . ?
C015 C01M C01P 110.0(2) . . ?
C01O C01M C01P 109.3(2) . . ?
C015 C01M H026 107.9 . . ?
C01O C01M H026 107.9 . . ?
C01P C01M H026 107.9 . . ?
C01J C01N C01A 121.0(2) . . ?
C01J C01N H027 119.5 . . ?
C01A C01N H027 119.5 . . ?
C01M C01O H028 109.5 . . ?
C01M C01O H029 109.5 . . ?
H028 C01O H029 109.5 . . ?
C01M C01O H02A 109.5 . . ?
H028 C01O H02A 109.5 . . ?
H029 C01O H02A 109.5 . . ?
C01M C01P H02B 109.5 . . ?
C01M C01P H02C 109.5 . . ?
H02B C01P H02C 109.5 . . ?
C01M C01P H02D 109.5 . . ?
H02B C01P H02D 109.5 . . ?
H02C C01P H02D 109.5 . . ?
C01I C01Q H02E 109.5 . . ?
C01I C01Q H02F 109.5 . . ?
H02E C01Q H02F 109.5 . . ?
C01I C01Q H02G 109.5 . . ?
H02E C01Q H02G 109.5 . . ?
H02F C01Q H02G 109.5 . . ?
C01I C01R H02H 109.5 . . ?
C01I C01R H02I 109.5 . . ?
H02H C01R H02I 109.5 . . ?
C01I C01R H02J 109.5 . . ?
H02H C01R H02J 109.5 . . ?
H02I C01R H02J 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?

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
C00I N008 C00A C00T -92.9(3) . . . . ?
C00K N008 C00A C00T 90.5(2) . . . . ?
C00I N008 C00A C015 94.3(3) . . . . ?
C00K N008 C00A C015 -82.3(2) . . . . ?
C00I N006 C00B C00K -0.3(3) . . . . ?
C00C N006 C00B C00K 175.01(19) . . . . ?
C00I N006 C00C C00J -99.1(3) . . . . ?
C00B N006 C00C C00J 86.7(2) . . . . ?
C00I N006 C00C C00E 88.1(3) . . . . ?
C00B N006 C00C C00E -86.1(2) . . . . ?
C00G N007 C00D C00P -100.7(2) . . . . ?
C00H N007 C00D C00P 84.0(2) . . . . ?
C00G N007 C00D C00F 84.7(3) . . . . ?
C00H N007 C00D C00F -90.5(2) . . . . ?
C00J C00C C00E C00U -0.5(3) . . . . ?
N006 C00C C00E C00U 171.88(18) . . . . ?
C00J C00C C00E C00N 177.79(19) . . . . ?
N006 C00C C00E C00N -9.8(3) . . . . ?
C00P C00D C00F C00L 1.2(3) . . . . ?
N007 C00D C00F C00L 175.49(18) . . . . ?
C00P C00D C00F C012 -178.5(2) . . . . ?
N007 C00D C00F C012 -4.2(3) . . . . ?
C00M N009 C00G N007 0.2(2) . . . . ?
C00S N009 C00G N007 175.8(2) . . . . ?
C00M N009 C00G Mo01 176.66(15) . . . . ?
C00S N009 C00G Mo01 -7.7(3) . . . . ?
C00H N007 C00G N009 -0.1(2) . . . . ?
C00D N007 C00G N009 -175.67(19) . . . . ?
C00H N007 C00G Mo01 -176.77(14) . . . . ?
C00D N007 C00G Mo01 7.7(3) . . . . ?
C00G N007 C00H C00M 0.1(2) . . . . ?
C00D N007 C00H C00M 176.13(19) . . . . ?
C00B N006 C00I N008 0.1(2) . . . . ?
C00C N006 C00I N008 -174.29(19) . . . . ?
C00B N006 C00I Mo01 -178.06(15) . . . . ?
C00C N006 C00I Mo01 7.5(3) . . . . ?
C00K N008 C00I N006 0.0(2) . . . . ?
C00A N008 C00I N006 -176.7(2) . . . . ?
C00K N008 C00I Mo01 178.21(15) . . . . ?
C00A N008 C00I Mo01 1.4(3) . . . . ?
C00E C00C C00J C017 -0.1(3) . . . . ?
N006 C00C C00J C017 -172.43(19) . . . . ?
C00E C00C C00J C013 178.20(19) . . . . ?
N006 C00C C00J C013 5.9(3) . . . . ?
N006 C00B C00K N008 0.3(3) . . . . ?
C00I N008 C00K C00B -0.2(3) . . . . ?
C00A N008 C00K C00B 177.06(19) . . . . ?
C00D C00F C00L C00R 0.7(3) . . . . ?
C012 C00F C00L C00R -179.6(2) . . . . ?
N007 C00H C00M N009 0.0(2) . . . . ?
C00G N009 C00M C00H -0.1(3) . . . . ?
C00S N009 C00M C00H -176.36(19) . . . . ?
C00U C00E C00N C01G 43.4(3) . . . . ?
C00C C00E C00N C01G -134.9(2) . . . . ?
C00U C00E C00N C01F -81.6(3) . . . . ?
C00C C00E C00N C01F 100.1(3) . . . . ?
C00F C00D C00P C00Q -2.4(3) . . . . ?
N007 C00D C00P C00Q -176.64(19) . . . . ?
C00F C00D C00P C010 174.3(2) . . . . ?
N007 C00D C00P C010 0.1(3) . . . . ?
C00D C00P C00Q C00R 1.8(3) . . . . ?
C010 C00P C00Q C00R -175.1(2) . . . . ?
C00F C00L C00R C00Q -1.3(4) . . . . ?
C00P C00Q C00R C00L 0.0(4) . . . . ?
C00G N009 C00S C00X -90.0(3) . . . . ?
C00M N009 C00S C00X 85.4(3) . . . . ?
C00G N009 C00S C011 96.3(3) . . . . ?
C00M N009 C00S C011 -88.3(2) . . . . ?
C015 C00A C00T C01A -1.0(3) . . . . ?
N008 C00A C00T C01A -173.2(2) . . . . ?
C015 C00A C00T C01I 177.9(2) . . . . ?
N008 C00A C00T C01I 5.7(3) . . . . ?
C00C C00E C00U C00Y 0.7(3) . . . . ?
C00N C00E C00U C00Y -177.7(2) . . . . ?
C00X C00O C00V C01E 1.2(4) . . . . ?
C011 C00S C00X C00O -2.4(3) . . . . ?
N009 C00S C00X C00O -175.7(2) . . . . ?
C011 C00S C00X C00W 176.6(2) . . . . ?
N009 C00S C00X C00W 3.2(3) . . . . ?
C00V C00O C00X C00S 0.3(4) . . . . ?
C00V C00O C00X C00W -178.7(2) . . . . ?
C01B C00W C00X C00S 136.4(2) . . . . ?
C01D C00W C00X C00S -100.2(3) . . . . ?
C01B C00W C00X C00O -44.7(3) . . . . ?
C01D C00W C00X C00O 78.7(3) . . . . ?
C00E C00U C00Y C017 -0.2(4) . . . . ?
C00D C00P C010 C018 139.9(2) . . . . ?
C00Q C00P C010 C018 -43.4(3) . . . . ?
C00D C00P C010 C00Z -96.2(2) . . . . ?
C00Q C00P C010 C00Z 80.4(3) . . . . ?
C00X C00S C011 C01E 2.8(3) . . . . ?
N009 C00S C011 C01E 176.1(2) . . . . ?
C00X C00S C011 C014 -177.3(2) . . . . ?
N009 C00S C011 C014 -4.0(3) . . . . ?
C00L C00F C012 C01L 36.8(3) . . . . ?
C00D C00F C012 C01L -143.5(2) . . . . ?
C00L C00F C012 C01H -87.8(3) . . . . ?
C00D C00F C012 C01H 91.8(3) . . . . ?
C017 C00J C013 C019 77.5(3) . . . . ?
C00C C00J C013 C019 -100.7(2) . . . . ?
C017 C00J C013 C016 -46.7(3) . . . . ?
C00C C00J C013 C016 135.1(2) . . . . ?
C01E C011 C014 C01C 36.7(3) . . . . ?
C00S C011 C014 C01C -143.2(2) . . . . ?
C01E C011 C014 C01K -86.8(3) . . . . ?
C00S C011 C014 C01K 93.4(3) . . . . ?
C00T C00A C015 C01J 1.5(3) . . . . ?
N008 C00A C015 C01J 173.9(2) . . . . ?
C00T C00A C015 C01M -176.6(2) . . . . ?
N008 C00A C015 C01M -4.2(3) . . . . ?
C00U C00Y C017 C00J -0.5(4) . . . . ?
C00C C00J C017 C00Y 0.6(3) . . . . ?
C013 C00J C017 C00Y -177.7(2) . . . . ?
C00A C00T C01A C01N 0.1(4) . . . . ?
C01I C00T C01A C01N -178.8(2) . . . . ?
C00O C00V C01E C011 -0.7(4) . . . . ?
C00S C011 C01E C00V -1.2(4) . . . . ?
C014 C011 C01E C00V 178.9(2) . . . . ?
C00A C00T C01I C01Q -100.3(3) . . . . ?
C01A C00T C01I C01Q 78.5(3) . . . . ?
C00A C00T C01I C01R 135.4(3) . . . . ?
C01A C00T C01I C01R -45.8(3) . . . . ?
C00A C015 C01J C01N -1.2(4) . . . . ?
C01M C015 C01J C01N 176.9(2) . . . . ?
C01J C015 C01M C01O 45.7(3) . . . . ?
C00A C015 C01M C01O -136.2(3) . . . . ?
C01J C015 C01M C01P -77.2(3) . . . . ?
C00A C015 C01M C01P 100.8(3) . . . . ?
C015 C01J C01N C01A 0.5(4) . . . . ?
C00T C01A C01N C01J 0.1(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?

_refine_diff_density_max         2.163
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_16
_database_code_depnum_ccdc_archive 'CCDC 2214160'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H45 Cl4 N2 P W), C7 H8'
_chemical_formula_sum            'C67 H98 Cl8 N4 P2 W2'
_chemical_formula_weight         1672.71

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.77520(10)
_cell_length_b                   21.0448(2)
_cell_length_c                   19.7355(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9690(10)
_cell_angle_gamma                90
_cell_volume                     3624.84(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23495
_cell_measurement_theta_min      3.0780
_cell_measurement_theta_max      77.4450

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.217
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38319
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         77.759
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7593
_reflns_number_gt                6886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The solvent molecule toluene shows disorder on a mirror plane and was refined as PART -1. 
The ADPs were restrained to the same value using SIMU and RIGU as rigid-body restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+5.0263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7593
_refine_ls_number_parameters     380
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
W001 W 0.32964(2) 0.31727(2) 0.34762(2) 0.01739(6) Uani 1 1 d . . . . .
Cl02 Cl 0.55170(8) 0.28412(4) 0.41715(4) 0.02366(15) Uani 1 1 d . . . . .
Cl03 Cl 0.10673(9) 0.35019(4) 0.28044(4) 0.02448(16) Uani 1 1 d . . . . .
Cl04 Cl 0.31817(9) 0.41074(4) 0.41121(4) 0.02534(16) Uani 1 1 d . . . . .
Cl05 Cl 0.30177(9) 0.21572(4) 0.29984(4) 0.02685(16) Uani 1 1 d . . . . .
P006 P 0.17759(9) 0.27201(4) 0.43973(4) 0.02133(16) Uani 1 1 d . . . . .
N007 N 0.5626(3) 0.41223(12) 0.27480(13) 0.0176(5) Uani 1 1 d . . . . .
N008 N 0.5557(3) 0.32135(11) 0.22535(14) 0.0180(5) Uani 1 1 d . . . . .
C009 C 0.5110(4) 0.26020(15) 0.19445(16) 0.0193(6) Uani 1 1 d . . . . .
C00A C 0.5280(4) 0.47024(14) 0.31028(16) 0.0194(6) Uani 1 1 d . . . . .
C00B C 0.5998(4) 0.20694(15) 0.21415(16) 0.0210(6) Uani 1 1 d . . . . .
C00C C 0.4091(4) 0.50914(15) 0.28035(17) 0.0220(6) Uani 1 1 d . . . . .
C00D C 0.3519(4) 0.20083(17) 0.11191(17) 0.0258(7) Uani 1 1 d . . . . .
H00D H 0.268820 0.198044 0.077113 0.031 Uiso 1 1 calc R U . . .
C00E C 0.4873(3) 0.35496(14) 0.27359(14) 0.0161(5) Uani 1 1 d . . . . .
C00F C 0.5859(4) 0.54352(15) 0.40128(17) 0.0249(7) Uani 1 1 d . . . . .
H00F H 0.645027 0.555871 0.442229 0.030 Uiso 1 1 calc R U . . .
C00G C 0.6198(4) 0.48667(15) 0.36975(16) 0.0207(6) Uani 1 1 d . . . . .
C00H C 0.4680(4) 0.58218(16) 0.37398(18) 0.0273(7) Uani 1 1 d . . . . .
H00H H 0.446077 0.620503 0.396487 0.033 Uiso 1 1 calc R U . . .
C00I C 0.6758(4) 0.41301(16) 0.23058(16) 0.0229(6) Uani 1 1 d . . . . .
H00I H 0.743252 0.447166 0.223617 0.027 Uiso 1 1 calc R U . . .
C00J C 0.7322(4) 0.20847(16) 0.27014(17) 0.0238(6) Uani 1 1 d . . . . .
H00J H 0.730356 0.250395 0.293888 0.029 Uiso 1 1 calc R U . . .
C00K C 0.6715(4) 0.35609(16) 0.19957(17) 0.0232(6) Uani 1 1 d . . . . .
H00K H 0.735307 0.342251 0.166420 0.028 Uiso 1 1 calc R U . . .
C00L C 0.7512(4) 0.44571(15) 0.40085(16) 0.0218(6) Uani 1 1 d . . . . .
H00L H 0.747683 0.404363 0.375765 0.026 Uiso 1 1 calc R U . . .
C00M C 0.3813(4) 0.56530(15) 0.31383(18) 0.0259(7) Uani 1 1 d . . . . .
H00M H 0.301597 0.592676 0.295237 0.031 Uiso 1 1 calc R U . . .
C00N C 0.3863(4) 0.25891(15) 0.14372(16) 0.0219(6) Uani 1 1 d . . . . .
C00O C 0.5592(4) 0.14979(15) 0.18035(17) 0.0248(7) Uani 1 1 d . . . . .
H00O H 0.616635 0.112429 0.192167 0.030 Uiso 1 1 calc R U . . .
C00P C 0.9046(4) 0.47805(18) 0.3919(2) 0.0330(8) Uani 1 1 d . . . . .
H00A H 0.989034 0.450620 0.410541 0.050 Uiso 1 1 calc R U . . .
H00B H 0.910431 0.518775 0.416132 0.050 Uiso 1 1 calc R U . . .
H00C H 0.912383 0.485414 0.343359 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.4377(4) 0.14685(16) 0.13045(18) 0.0275(7) Uani 1 1 d . . . . .
H00Q H 0.412240 0.107557 0.108429 0.033 Uiso 1 1 calc R U . . .
C00R C 0.2910(4) 0.31798(16) 0.12410(18) 0.0262(7) Uani 1 1 d . . . . .
H00R H 0.294939 0.345659 0.165426 0.031 Uiso 1 1 calc R U . . .
C00S C 0.7374(4) 0.43173(17) 0.47581(17) 0.0286(7) Uani 1 1 d . . . . .
H00E H 0.818518 0.402143 0.493142 0.043 Uiso 1 1 calc R U . . .
H00G H 0.637179 0.412694 0.480528 0.043 Uiso 1 1 calc R U . . .
H00N H 0.747802 0.471389 0.501913 0.043 Uiso 1 1 calc R U . . .
C00T C -0.0253(4) 0.2894(2) 0.4281(2) 0.0368(9) Uani 1 1 d . . . . .
H00P H -0.075087 0.270734 0.465601 0.055 Uiso 1 1 calc R U . . .
H00S H -0.070178 0.271425 0.384771 0.055 Uiso 1 1 calc R U . . .
H00T H -0.040497 0.335566 0.427678 0.055 Uiso 1 1 calc R U . . .
C00U C 0.3175(4) 0.49337(17) 0.21277(18) 0.0296(7) Uani 1 1 d . . . . .
H00U H 0.325304 0.446537 0.205297 0.036 Uiso 1 1 calc R U . . .
C00V C 0.1476(5) 0.5101(2) 0.2114(2) 0.0426(10) Uani 1 1 d . . . . .
H00V H 0.091177 0.492283 0.170337 0.064 Uiso 1 1 calc R U . . .
H00W H 0.135619 0.556449 0.211218 0.064 Uiso 1 1 calc R U . . .
H00X H 0.107103 0.492459 0.251856 0.064 Uiso 1 1 calc R U . . .
C00W C 0.8844(5) 0.2032(2) 0.2387(2) 0.0394(9) Uani 1 1 d . . . . .
H00Y H 0.969658 0.205283 0.274882 0.059 Uiso 1 1 calc R U . . .
H00Z H 0.892747 0.238273 0.206665 0.059 Uiso 1 1 calc R U . . .
H010 H 0.887924 0.162635 0.214527 0.059 Uiso 1 1 calc R U . . .
C00X C 0.1225(4) 0.3024(2) 0.1031(2) 0.0341(8) Uani 1 1 d . . . . .
H011 H 0.062124 0.341654 0.101382 0.051 Uiso 1 1 calc R U . . .
H012 H 0.085235 0.273268 0.136409 0.051 Uiso 1 1 calc R U . . .
H013 H 0.112274 0.282351 0.058044 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.7175(5) 0.15606(18) 0.3228(2) 0.0342(8) Uani 1 1 d . . . . .
H014 H 0.798314 0.161062 0.360543 0.051 Uiso 1 1 calc R U . . .
H015 H 0.727528 0.114470 0.301349 0.051 Uiso 1 1 calc R U . . .
H016 H 0.617047 0.159084 0.340116 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.3582(5) 0.35603(19) 0.0687(2) 0.0342(8) Uani 1 1 d . . . . .
H017 H 0.299795 0.395436 0.060222 0.051 Uiso 1 1 calc R U . . .
H018 H 0.352551 0.330865 0.026742 0.051 Uiso 1 1 calc R U . . .
H019 H 0.465425 0.366287 0.083508 0.051 Uiso 1 1 calc R U . . .
C010 C 0.3889(6) 0.5269(2) 0.1553(2) 0.0438(10) Uani 1 1 d . . . . .
H01A H 0.331539 0.516007 0.111569 0.066 Uiso 1 1 calc R U . . .
H01B H 0.495698 0.513256 0.155169 0.066 Uiso 1 1 calc R U . . .
H01C H 0.385514 0.572968 0.162194 0.066 Uiso 1 1 calc R U . . .
C011 C 0.2369(6) 0.2989(3) 0.5259(2) 0.0570(14) Uani 1 1 d . . . . .
H01D H 0.179858 0.275571 0.557993 0.086 Uiso 1 1 calc R U . . .
H01E H 0.215895 0.344497 0.529339 0.086 Uiso 1 1 calc R U . . .
H01F H 0.346857 0.291287 0.536724 0.086 Uiso 1 1 calc R U . . .
C012 C 0.1878(9) 0.1865(2) 0.4493(4) 0.079(2) Uani 1 1 d . . . . .
H01G H 0.132665 0.173629 0.487818 0.118 Uiso 1 1 calc R U . . .
H01H H 0.295258 0.173439 0.457849 0.118 Uiso 1 1 calc R U . . .
H01I H 0.140965 0.166213 0.407583 0.118 Uiso 1 1 calc R U . . .
C1_1 C 0.4104(11) -0.0047(4) 0.5265(5) 0.0476(19) Uiso 0.5 1 d G U P A -1
C2_1 C 0.4323(10) 0.0568(3) 0.5024(5) 0.048(2) Uiso 0.5 1 d G U P A -1
H2_1 H 0.366598 0.090304 0.513382 0.058 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5481(11) 0.0687(4) 0.4631(5) 0.055(2) Uiso 0.5 1 d G U P A -1
H3_1 H 0.560959 0.110507 0.446494 0.066 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.6450(14) 0.0224(5) 0.4471(6) 0.054(2) Uiso 0.5 1 d . U P A -1
H4_1 H 0.724719 0.031825 0.419529 0.065 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.6274(13) -0.0392(5) 0.4712(6) 0.057(2) Uiso 0.5 1 d . U P A -1
H5_1 H 0.695585 -0.071965 0.460708 0.068 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.5093(13) -0.0521(5) 0.5108(6) 0.048(2) Uiso 0.5 1 d . U P A -1
H6_1 H 0.496534 -0.093940 0.527305 0.058 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.2816(14) -0.0155(6) 0.5698(6) 0.059(3) Uiso 0.5 1 d . U P A -1
H7A_1 H 0.251627 -0.060350 0.567529 0.089 Uiso 0.5 1 calc R U P A -1
H7B_1 H 0.193810 0.010954 0.553002 0.089 Uiso 0.5 1 calc R U P A -1
H7C_1 H 0.315494 -0.004073 0.617134 0.089 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 C00E 2.258(3) . ?
W001 Cl05 2.3385(8) . ?
W001 Cl04 2.3411(7) . ?
W001 Cl03 2.3505(7) . ?
W001 Cl02 2.3687(7) . ?
W001 P006 2.5488(8) . ?
P006 C00T 1.809(4) . ?
P006 C012 1.810(4) . ?
P006 C011 1.816(5) . ?
N007 C00E 1.374(4) . ?
N007 C00I 1.389(4) . ?
N007 C00A 1.455(4) . ?
N008 C00E 1.373(4) . ?
N008 C00K 1.391(4) . ?
N008 C009 1.460(4) . ?
C009 C00B 1.397(5) . ?
C009 C00N 1.404(5) . ?
C00A C00G 1.396(4) . ?
C00A C00C 1.407(5) . ?
C00B C00O 1.403(5) . ?
C00B C00J 1.519(5) . ?
C00C C00M 1.388(5) . ?
C00C C00U 1.520(5) . ?
C00D C00Q 1.391(5) . ?
C00D C00N 1.393(5) . ?
C00D H00D 0.9500 . ?
C00F C00H 1.381(5) . ?
C00F C00G 1.395(4) . ?
C00F H00F 0.9500 . ?
C00G C00L 1.517(4) . ?
C00H C00M 1.388(5) . ?
C00H H00H 0.9500 . ?
C00I C00K 1.344(5) . ?
C00I H00I 0.9500 . ?
C00J C00Y 1.530(5) . ?
C00J C00W 1.533(5) . ?
C00J H00J 1.0000 . ?
C00K H00K 0.9500 . ?
C00L C00S 1.525(5) . ?
C00L C00P 1.535(5) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00N C00R 1.525(5) . ?
C00O C00Q 1.375(5) . ?
C00O H00O 0.9500 . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R C00Z 1.522(5) . ?
C00R C00X 1.529(5) . ?
C00R H00R 1.0000 . ?
C00S H00E 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00N 0.9800 . ?
C00T H00P 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U C010 1.525(6) . ?
C00U C00V 1.530(6) . ?
C00U H00U 1.0000 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00X H011 0.9800 . ?
C00X H012 0.9800 . ?
C00X H013 0.9800 . ?
C00Y H014 0.9800 . ?
C00Y H015 0.9800 . ?
C00Y H016 0.9800 . ?
C00Z H017 0.9800 . ?
C00Z H018 0.9800 . ?
C00Z H019 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C1_1 C6_1 1.377(14) . ?
C1_1 C2_1 1.4000 . ?
C1_1 C7_1 1.503(15) . ?
C2_1 C3_1 1.3642 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.351(15) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.396(16) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.388(15) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?

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
C00E W001 Cl05 96.06(8) . . ?
C00E W001 Cl04 96.61(8) . . ?
Cl05 W001 Cl04 167.30(3) . . ?
C00E W001 Cl03 93.52(8) . . ?
Cl05 W001 Cl03 89.77(3) . . ?
Cl04 W001 Cl03 88.57(3) . . ?
C00E W001 Cl02 87.47(8) . . ?
Cl05 W001 Cl02 90.55(3) . . ?
Cl04 W001 Cl02 90.89(3) . . ?
Cl03 W001 Cl02 178.92(3) . . ?
C00E W001 P006 173.83(8) . . ?
Cl05 W001 P006 84.58(3) . . ?
Cl04 W001 P006 82.92(3) . . ?
Cl03 W001 P006 92.62(3) . . ?
Cl02 W001 P006 86.38(3) . . ?
C00T P006 C012 104.6(3) . . ?
C00T P006 C011 103.8(2) . . ?
C012 P006 C011 101.9(3) . . ?
C00T P006 W001 114.54(13) . . ?
C012 P006 W001 114.98(16) . . ?
C011 P006 W001 115.51(15) . . ?
C00E N007 C00I 111.9(3) . . ?
C00E N007 C00A 128.4(3) . . ?
C00I N007 C00A 119.4(3) . . ?
C00E N008 C00K 111.8(2) . . ?
C00E N008 C009 128.7(3) . . ?
C00K N008 C009 119.0(3) . . ?
C00B C009 C00N 123.6(3) . . ?
C00B C009 N008 118.2(3) . . ?
C00N C009 N008 118.1(3) . . ?
C00G C00A C00C 123.1(3) . . ?
C00G C00A N007 118.8(3) . . ?
C00C C00A N007 118.0(3) . . ?
C009 C00B C00O 116.7(3) . . ?
C009 C00B C00J 123.2(3) . . ?
C00O C00B C00J 120.1(3) . . ?
C00M C00C C00A 117.1(3) . . ?
C00M C00C C00U 120.0(3) . . ?
C00A C00C C00U 122.8(3) . . ?
C00Q C00D C00N 120.8(3) . . ?
C00Q C00D H00D 119.6 . . ?
C00N C00D H00D 119.6 . . ?
N008 C00E N007 102.7(2) . . ?
N008 C00E W001 127.5(2) . . ?
N007 C00E W001 128.5(2) . . ?
C00H C00F C00G 121.1(3) . . ?
C00H C00F H00F 119.4 . . ?
C00G C00F H00F 119.4 . . ?
C00F C00G C00A 117.2(3) . . ?
C00F C00G C00L 119.7(3) . . ?
C00A C00G C00L 123.2(3) . . ?
C00F C00H C00M 120.3(3) . . ?
C00F C00H H00H 119.8 . . ?
C00M C00H H00H 119.8 . . ?
C00K C00I N007 106.7(3) . . ?
C00K C00I H00I 126.6 . . ?
N007 C00I H00I 126.6 . . ?
C00B C00J C00Y 111.5(3) . . ?
C00B C00J C00W 109.7(3) . . ?
C00Y C00J C00W 111.2(3) . . ?
C00B C00J H00J 108.1 . . ?
C00Y C00J H00J 108.1 . . ?
C00W C00J H00J 108.1 . . ?
C00I C00K N008 106.8(3) . . ?
C00I C00K H00K 126.6 . . ?
N008 C00K H00K 126.6 . . ?
C00G C00L C00S 111.6(3) . . ?
C00G C00L C00P 109.9(3) . . ?
C00S C00L C00P 110.8(3) . . ?
C00G C00L H00L 108.1 . . ?
C00S C00L H00L 108.1 . . ?
C00P C00L H00L 108.1 . . ?
C00C C00M C00H 121.2(3) . . ?
C00C C00M H00M 119.4 . . ?
C00H C00M H00M 119.4 . . ?
C00D C00N C009 117.0(3) . . ?
C00D C00N C00R 120.9(3) . . ?
C009 C00N C00R 122.1(3) . . ?
C00Q C00O C00B 121.2(3) . . ?
C00Q C00O H00O 119.4 . . ?
C00B C00O H00O 119.4 . . ?
C00L C00P H00A 109.5 . . ?
C00L C00P H00B 109.5 . . ?
H00A C00P H00B 109.5 . . ?
C00L C00P H00C 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00O C00Q C00D 120.7(3) . . ?
C00O C00Q H00Q 119.7 . . ?
C00D C00Q H00Q 119.7 . . ?
C00Z C00R C00N 111.6(3) . . ?
C00Z C00R C00X 110.7(3) . . ?
C00N C00R C00X 112.5(3) . . ?
C00Z C00R H00R 107.2 . . ?
C00N C00R H00R 107.2 . . ?
C00X C00R H00R 107.2 . . ?
C00L C00S H00E 109.5 . . ?
C00L C00S H00G 109.5 . . ?
H00E C00S H00G 109.5 . . ?
C00L C00S H00N 109.5 . . ?
H00E C00S H00N 109.5 . . ?
H00G C00S H00N 109.5 . . ?
P006 C00T H00P 109.5 . . ?
P006 C00T H00S 109.5 . . ?
H00P C00T H00S 109.5 . . ?
P006 C00T H00T 109.5 . . ?
H00P C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C00C C00U C010 109.3(3) . . ?
C00C C00U C00V 113.0(3) . . ?
C010 C00U C00V 110.8(3) . . ?
C00C C00U H00U 107.8 . . ?
C010 C00U H00U 107.8 . . ?
C00V C00U H00U 107.8 . . ?
C00U C00V H00V 109.5 . . ?
C00U C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00U C00V H00X 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00J C00W H00Y 109.5 . . ?
C00J C00W H00Z 109.5 . . ?
H00Y C00W H00Z 109.5 . . ?
C00J C00W H010 109.5 . . ?
H00Y C00W H010 109.5 . . ?
H00Z C00W H010 109.5 . . ?
C00R C00X H011 109.5 . . ?
C00R C00X H012 109.5 . . ?
H011 C00X H012 109.5 . . ?
C00R C00X H013 109.5 . . ?
H011 C00X H013 109.5 . . ?
H012 C00X H013 109.5 . . ?
C00J C00Y H014 109.5 . . ?
C00J C00Y H015 109.5 . . ?
H014 C00Y H015 109.5 . . ?
C00J C00Y H016 109.5 . . ?
H014 C00Y H016 109.5 . . ?
H015 C00Y H016 109.5 . . ?
C00R C00Z H017 109.5 . . ?
C00R C00Z H018 109.5 . . ?
H017 C00Z H018 109.5 . . ?
C00R C00Z H019 109.5 . . ?
H017 C00Z H019 109.5 . . ?
H018 C00Z H019 109.5 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
P006 C011 H01D 109.5 . . ?
P006 C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
P006 C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
P006 C012 H01G 109.5 . . ?
P006 C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
P006 C012 H01I 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C6_1 C1_1 C2_1 118.7(7) . . ?
C6_1 C1_1 C7_1 123.2(9) . . ?
C2_1 C1_1 C7_1 118.1(7) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 121.7(8) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 119.6(11) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C6_1 C5_1 C4_1 119.3(11) . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C1_1 C6_1 C5_1 120.7(10) . . ?
C1_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?

_refine_diff_density_max         1.494
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.113



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2214152'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Cl4 Mo N2 S'
_chemical_formula_sum            'C25 H34 Cl4 Mo N2 S'
_chemical_formula_weight         632.34

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.97100(10)
_cell_length_b                   12.7873(2)
_cell_length_c                   22.6725(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9330(10)
_cell_angle_gamma                90
_cell_volume                     2847.46(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18289
_cell_measurement_theta_min      3.9890
_cell_measurement_theta_max      77.1120

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.028
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28083
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.959
_diffrn_reflns_theta_max         77.438
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5930
_reflns_number_gt                5252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.7567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     325
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.56795(2) 0.69754(2) 0.38482(2) 0.01896(9) Uani 1 1 d . . . . .
Cl02 Cl 0.44903(7) 0.54413(6) 0.34528(3) 0.02756(16) Uani 1 1 d . . . . .
Cl03 Cl 0.73489(7) 0.65758(6) 0.32841(3) 0.02690(16) Uani 1 1 d . . . . .
Cl04 Cl 0.42574(7) 0.70085(6) 0.45605(3) 0.02956(17) Uani 1 1 d . . . . .
S005 S 0.74529(7) 0.59535(6) 0.46206(3) 0.02353(15) Uani 1 1 d . . . . .
Cl06 Cl 0.68050(8) 0.84835(6) 0.42396(3) 0.03033(17) Uani 1 1 d . . . . .
N007 N 0.4682(3) 0.8242(2) 0.25931(11) 0.0259(5) Uani 1 1 d . . . . .
N008 N 0.3235(3) 0.8481(2) 0.31840(11) 0.0294(6) Uani 1 1 d . . . . .
C009 C 0.5798(3) 0.7941(2) 0.22964(13) 0.0238(6) Uani 1 1 d . . . . .
C00A C 0.4418(3) 0.7961(2) 0.31482(13) 0.0219(6) Uani 1 1 d . . . . .
C00B C 0.2462(3) 0.8493(3) 0.36666(13) 0.0281(6) Uani 1 1 d . . . . .
C00C C 0.5637(3) 0.7057(2) 0.19316(13) 0.0268(6) Uani 1 1 d . . . . .
C00D C 0.6936(4) 0.8579(3) 0.23607(14) 0.0323(7) Uani 1 1 d . . . . .
C00E C 0.1418(3) 0.7755(3) 0.36576(15) 0.0334(7) Uani 1 1 d . . . . .
C00F C 0.4395(4) 0.6378(3) 0.18708(15) 0.0374(8) Uani 1 1 d . . . . .
H00A H 0.443920 0.584153 0.156633 0.056 Uiso 1 1 calc R U . . .
H00B H 0.357962 0.680813 0.175085 0.056 Uiso 1 1 calc R U . . .
H00C H 0.435365 0.604174 0.225562 0.056 Uiso 1 1 calc R U . . .
C00G C 0.2735(3) 0.9263(3) 0.41037(15) 0.0321(7) Uani 1 1 d . . . . .
C00H C 0.6925(3) 0.5765(3) 0.53413(13) 0.0306(7) Uani 1 1 d . . . . .
H00D H 0.594510 0.558578 0.528048 0.037 Uiso 1 1 calc R U . . .
H00E H 0.744365 0.517982 0.555729 0.037 Uiso 1 1 calc R U . . .
C00I C 0.6725(4) 0.6807(3) 0.16380(14) 0.0352(8) Uani 1 1 d . . . . .
H00I H 0.665719 0.620421 0.138982 0.042 Uiso 1 1 calc R U . . .
C00J C 0.1975(3) 0.9250(3) 0.45646(15) 0.0383(8) Uani 1 1 d . . . . .
H00J H 0.215923 0.975712 0.487412 0.046 Uiso 1 1 calc R U . . .
C00K C 0.3685(4) 0.8910(3) 0.23050(15) 0.0374(8) Uani 1 1 d . . . . .
H00K H 0.364682 0.920767 0.191857 0.045 Uiso 1 1 calc R U . . .
C00L C 0.0674(3) 0.7791(4) 0.41206(17) 0.0416(9) Uani 1 1 d . . . . .
H00L H -0.004817 0.730707 0.412202 0.050 Uiso 1 1 calc R U . . .
C00M C 0.7985(4) 0.8291(3) 0.20574(16) 0.0389(8) Uani 1 1 d . . . . .
H00M H 0.878189 0.871032 0.209814 0.047 Uiso 1 1 calc R U . . .
C00N C 0.3792(4) 1.0094(3) 0.40878(18) 0.0399(8) Uani 1 1 d . . . . .
H00F H 0.388205 1.051770 0.445255 0.060 Uiso 1 1 calc R U . . .
H00G H 0.351674 1.054168 0.373709 0.060 Uiso 1 1 calc R U . . .
H00H H 0.466829 0.976406 0.406326 0.060 Uiso 1 1 calc R U . . .
C00O C 0.2789(4) 0.9057(3) 0.26706(15) 0.0403(8) Uani 1 1 d . . . . .
H00O H 0.199319 0.947825 0.259337 0.048 Uiso 1 1 calc R U . . .
C00P C 0.7889(4) 0.7407(3) 0.16979(16) 0.0402(8) Uani 1 1 d . . . . .
C00R C 0.7178(4) 0.6756(3) 0.57087(15) 0.0371(8) Uani 1 1 d . . . . .
H00N H 0.687243 0.665622 0.609317 0.056 Uiso 1 1 calc R U . . .
H00P H 0.667188 0.733485 0.549129 0.056 Uiso 1 1 calc R U . . .
H00Q H 0.815326 0.691731 0.577963 0.056 Uiso 1 1 calc R U . . .
C00S C 0.1122(4) 0.6949(3) 0.31722(19) 0.0434(9) Uani 1 1 d . . . . .
H00R H 0.030973 0.655091 0.322245 0.065 Uiso 1 1 calc R U . . .
H00S H 0.190001 0.647295 0.319574 0.065 Uiso 1 1 calc R U . . .
H00T H 0.096396 0.729633 0.278101 0.065 Uiso 1 1 calc R U . . .
C00T C 0.0958(3) 0.8517(4) 0.45848(15) 0.0428(9) Uani 1 1 d . . . . .
C00U C 0.7072(5) 0.9534(3) 0.27526(17) 0.0502(10) Uani 1 1 d . . . . .
H00U H 0.788229 0.992898 0.269589 0.075 Uiso 1 1 calc R U . . .
H00V H 0.715896 0.932184 0.317279 0.075 Uiso 1 1 calc R U . . .
H00W H 0.626240 0.997491 0.264466 0.075 Uiso 1 1 calc R U . . .
C00V C 0.0191(4) 0.8499(5) 0.51040(18) 0.0675(16) Uani 1 1 d . . . . .
H00X H -0.076679 0.832843 0.495716 0.101 Uiso 1 1 calc R U . . .
H00Y H 0.025202 0.918692 0.529714 0.101 Uiso 1 1 calc R U . . .
H00Z H 0.058980 0.796922 0.539449 0.101 Uiso 1 1 calc R U . . .
C00W C 0.9046(6) 0.7125(5) 0.1376(2) 0.0680(15) Uani 1 1 d . . . . .
H010 H 0.946108 0.776531 0.125304 0.102 Uiso 1 1 calc R U . . .
H011 H 0.869571 0.670390 0.102197 0.102 Uiso 1 1 calc R U . . .
H012 H 0.973076 0.672212 0.164553 0.102 Uiso 1 1 calc R U . . .
C1_1 C 0.7655(16) 0.459(2) 0.4335(12) 0.030(3) Uani 0.5 1 d . U P A 1
H1A_1 H 0.747454 0.408042 0.463859 0.036 Uiso 0.5 1 calc R U P A 1
H1AB_1 H 0.697966 0.447854 0.396636 0.036 Uiso 0.5 1 calc R U P A 1
C2_1 C 0.9073(6) 0.4424(6) 0.4201(3) 0.0339(14) Uani 0.5 1 d . U P A 1
H2A_1 H 0.911216 0.374877 0.400047 0.051 Uiso 0.5 1 calc R U P A 1
H2B_1 H 0.973040 0.442775 0.457638 0.051 Uiso 0.5 1 calc R U P A 1
H2C_1 H 0.929641 0.498524 0.394012 0.051 Uiso 0.5 1 calc R U P A 1
C1_2 C 0.7334(17) 0.464(2) 0.4359(11) 0.033(3) Uani 0.5 1 d . U P A 2
H1A_2 H 0.650707 0.430943 0.446489 0.040 Uiso 0.5 1 calc R U P A 2
H1AB_2 H 0.724080 0.463376 0.391729 0.040 Uiso 0.5 1 calc R U P A 2
C2_2 C 0.8568(9) 0.3993(7) 0.4625(4) 0.055(2) Uani 0.5 1 d . U P A 2
H2A_2 H 0.844262 0.326952 0.448358 0.082 Uiso 0.5 1 calc R U P A 2
H2B_2 H 0.867795 0.400732 0.506239 0.082 Uiso 0.5 1 calc R U P A 2
H2C_2 H 0.938231 0.428717 0.449922 0.082 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo01 C00A 2.236(3) . ?
Mo01 Cl03 2.3242(7) . ?
Mo01 Cl04 2.3262(7) . ?
Mo01 Cl06 2.3286(7) . ?
Mo01 Cl02 2.3856(7) . ?
Mo01 S005 2.6140(7) . ?
S005 C1_2 1.78(3) . ?
S005 C00H 1.817(3) . ?
S005 C1_1 1.88(3) . ?
N007 C00A 1.377(4) . ?
N007 C00K 1.386(4) . ?
N007 C009 1.448(4) . ?
N008 C00A 1.369(4) . ?
N008 C00O 1.384(4) . ?
N008 C00B 1.444(4) . ?
C009 C00D 1.385(5) . ?
C009 C00C 1.393(4) . ?
C00B C00G 1.389(5) . ?
C00B C00E 1.403(5) . ?
C00C C00I 1.404(5) . ?
C00C C00F 1.499(5) . ?
C00D C00M 1.396(5) . ?
C00D C00U 1.503(5) . ?
C00E C00L 1.386(5) . ?
C00E C00S 1.499(5) . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F H00C 0.9800 . ?
C00G C00J 1.392(5) . ?
C00G C00N 1.502(5) . ?
C00H C00R 1.513(5) . ?
C00H H00D 0.9900 . ?
C00H H00E 0.9900 . ?
C00I C00P 1.378(6) . ?
C00I H00I 0.9500 . ?
C00J C00T 1.387(6) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.332(5) . ?
C00K H00K 0.9500 . ?
C00L C00T 1.396(6) . ?
C00L H00L 0.9500 . ?
C00M C00P 1.387(6) . ?
C00M H00M 0.9500 . ?
C00N H00F 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00O H00O 0.9500 . ?
C00P C00W 1.511(5) . ?
C00R H00N 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00T C00V 1.510(5) . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00V H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00W H011 0.9800 . ?
C00W H012 0.9800 . ?
C1_1 C2_1 1.513(15) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C1_2 C2_2 1.515(19) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?

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
C00A Mo01 Cl03 95.84(8) . . ?
C00A Mo01 Cl04 98.45(8) . . ?
Cl03 Mo01 Cl04 165.08(3) . . ?
C00A Mo01 Cl06 88.78(7) . . ?
Cl03 Mo01 Cl06 92.75(3) . . ?
Cl04 Mo01 Cl06 91.82(3) . . ?
C00A Mo01 Cl02 90.84(7) . . ?
Cl03 Mo01 Cl02 88.23(3) . . ?
Cl04 Mo01 Cl02 87.30(3) . . ?
Cl06 Mo01 Cl02 178.98(3) . . ?
C00A Mo01 S005 171.84(8) . . ?
Cl03 Mo01 S005 78.04(2) . . ?
Cl04 Mo01 S005 88.10(2) . . ?
Cl06 Mo01 S005 86.15(2) . . ?
Cl02 Mo01 S005 94.34(2) . . ?
C1_2 S005 C00H 99.3(7) . . ?
C00H S005 C1_1 104.6(7) . . ?
C1_2 S005 Mo01 104.5(7) . . ?
C00H S005 Mo01 113.66(11) . . ?
C1_1 S005 Mo01 109.4(7) . . ?
C00A N007 C00K 110.9(3) . . ?
C00A N007 C009 129.7(3) . . ?
C00K N007 C009 119.4(3) . . ?
C00A N008 C00O 111.3(3) . . ?
C00A N008 C00B 129.0(3) . . ?
C00O N008 C00B 119.7(3) . . ?
C00D C009 C00C 123.3(3) . . ?
C00D C009 N007 118.4(3) . . ?
C00C C009 N007 118.2(3) . . ?
N008 C00A N007 103.3(2) . . ?
N008 C00A Mo01 128.1(2) . . ?
N007 C00A Mo01 128.5(2) . . ?
C00G C00B C00E 122.7(3) . . ?
C00G C00B N008 118.9(3) . . ?
C00E C00B N008 118.3(3) . . ?
C009 C00C C00I 116.6(3) . . ?
C009 C00C C00F 122.2(3) . . ?
C00I C00C C00F 121.2(3) . . ?
C009 C00D C00M 117.5(3) . . ?
C009 C00D C00U 122.0(3) . . ?
C00M C00D C00U 120.4(3) . . ?
C00L C00E C00B 117.3(3) . . ?
C00L C00E C00S 121.0(4) . . ?
C00B C00E C00S 121.7(3) . . ?
C00C C00F H00A 109.5 . . ?
C00C C00F H00B 109.5 . . ?
H00A C00F H00B 109.5 . . ?
C00C C00F H00C 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C00B C00G C00J 117.5(3) . . ?
C00B C00G C00N 122.4(3) . . ?
C00J C00G C00N 120.1(3) . . ?
C00R C00H S005 109.7(2) . . ?
C00R C00H H00D 109.7 . . ?
S005 C00H H00D 109.7 . . ?
C00R C00H H00E 109.7 . . ?
S005 C00H H00E 109.7 . . ?
H00D C00H H00E 108.2 . . ?
C00P C00I C00C 122.2(3) . . ?
C00P C00I H00I 118.9 . . ?
C00C C00I H00I 118.9 . . ?
C00T C00J C00G 121.9(3) . . ?
C00T C00J H00J 119.1 . . ?
C00G C00J H00J 119.1 . . ?
C00O C00K N007 107.3(3) . . ?
C00O C00K H00K 126.4 . . ?
N007 C00K H00K 126.4 . . ?
C00E C00L C00T 121.9(4) . . ?
C00E C00L H00L 119.1 . . ?
C00T C00L H00L 119.1 . . ?
C00P C00M C00D 121.5(3) . . ?
C00P C00M H00M 119.3 . . ?
C00D C00M H00M 119.3 . . ?
C00G C00N H00F 109.5 . . ?
C00G C00N H00G 109.5 . . ?
H00F C00N H00G 109.5 . . ?
C00G C00N H00H 109.5 . . ?
H00F C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00K C00O N008 107.2(3) . . ?
C00K C00O H00O 126.4 . . ?
N008 C00O H00O 126.4 . . ?
C00I C00P C00M 118.9(3) . . ?
C00I C00P C00W 121.3(4) . . ?
C00M C00P C00W 119.8(4) . . ?
C00H C00R H00N 109.5 . . ?
C00H C00R H00P 109.5 . . ?
H00N C00R H00P 109.5 . . ?
C00H C00R H00Q 109.5 . . ?
H00N C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00E C00S H00R 109.5 . . ?
C00E C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00E C00S H00T 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00J C00T C00L 118.6(3) . . ?
C00J C00T C00V 120.5(4) . . ?
C00L C00T C00V 120.9(4) . . ?
C00D C00U H00U 109.5 . . ?
C00D C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00D C00U H00W 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00T C00V H00X 109.5 . . ?
C00T C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00T C00V H00Z 109.5 . . ?
H00X C00V H00Z 109.5 . . ?
H00Y C00V H00Z 109.5 . . ?
C00P C00W H010 109.5 . . ?
C00P C00W H011 109.5 . . ?
H010 C00W H011 109.5 . . ?
C00P C00W H012 109.5 . . ?
H010 C00W H012 109.5 . . ?
H011 C00W H012 109.5 . . ?
C2_1 C1_1 S005 111.2(14) . . ?
C2_1 C1_1 H1A_1 109.4 . . ?
S005 C1_1 H1A_1 109.4 . . ?
C2_1 C1_1 H1AB_1 109.4 . . ?
S005 C1_1 H1AB_1 109.4 . . ?
H1A_1 C1_1 H1AB_1 108.0 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C2_2 C1_2 S005 112.2(14) . . ?
C2_2 C1_2 H1A_2 109.2 . . ?
S005 C1_2 H1A_2 109.2 . . ?
C2_2 C1_2 H1AB_2 109.2 . . ?
S005 C1_2 H1AB_2 109.2 . . ?
H1A_2 C1_2 H1AB_2 107.9 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?

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
C00A N007 C009 C00D -93.0(4) . . . . ?
C00K N007 C009 C00D 87.0(4) . . . . ?
C00A N007 C009 C00C 90.8(4) . . . . ?
C00K N007 C009 C00C -89.1(4) . . . . ?
C00O N008 C00A N007 0.1(4) . . . . ?
C00B N008 C00A N007 -179.8(3) . . . . ?
C00O N008 C00A Mo01 176.7(2) . . . . ?
C00B N008 C00A Mo01 -3.2(5) . . . . ?
C00K N007 C00A N008 0.0(4) . . . . ?
C009 N007 C00A N008 -180.0(3) . . . . ?
C00K N007 C00A Mo01 -176.6(2) . . . . ?
C009 N007 C00A Mo01 3.4(5) . . . . ?
C00A N008 C00B C00G 91.5(4) . . . . ?
C00O N008 C00B C00G -88.4(4) . . . . ?
C00A N008 C00B C00E -91.6(4) . . . . ?
C00O N008 C00B C00E 88.6(4) . . . . ?
C00D C009 C00C C00I 2.2(4) . . . . ?
N007 C009 C00C C00I 178.2(3) . . . . ?
C00D C009 C00C C00F 179.9(3) . . . . ?
N007 C009 C00C C00F -4.1(4) . . . . ?
C00C C009 C00D C00M -2.2(5) . . . . ?
N007 C009 C00D C00M -178.2(3) . . . . ?
C00C C009 C00D C00U 179.3(3) . . . . ?
N007 C009 C00D C00U 3.3(5) . . . . ?
C00G C00B C00E C00L -2.2(5) . . . . ?
N008 C00B C00E C00L -179.0(3) . . . . ?
C00G C00B C00E C00S 178.5(3) . . . . ?
N008 C00B C00E C00S 1.6(5) . . . . ?
C00E C00B C00G C00J 3.5(5) . . . . ?
N008 C00B C00G C00J -179.7(3) . . . . ?
C00E C00B C00G C00N -175.9(3) . . . . ?
N008 C00B C00G C00N 1.0(5) . . . . ?
C1_2 S005 C00H C00R 170.0(6) . . . . ?
C1_1 S005 C00H C00R 161.1(6) . . . . ?
Mo01 S005 C00H C00R -79.6(2) . . . . ?
C009 C00C C00I C00P -0.9(4) . . . . ?
C00F C00C C00I C00P -178.6(3) . . . . ?
C00B C00G C00J C00T -1.6(5) . . . . ?
C00N C00G C00J C00T 177.8(3) . . . . ?
C00A N007 C00K C00O 0.0(4) . . . . ?
C009 N007 C00K C00O 179.9(3) . . . . ?
C00B C00E C00L C00T -1.0(5) . . . . ?
C00S C00E C00L C00T 178.3(4) . . . . ?
C009 C00D C00M C00P 0.8(5) . . . . ?
C00U C00D C00M C00P 179.3(3) . . . . ?
N007 C00K C00O N008 0.1(4) . . . . ?
C00A N008 C00O C00K -0.1(4) . . . . ?
C00B N008 C00O C00K 179.8(3) . . . . ?
C00C C00I C00P C00M -0.4(5) . . . . ?
C00C C00I C00P C00W -179.8(3) . . . . ?
C00D C00M C00P C00I 0.4(5) . . . . ?
C00D C00M C00P C00W 179.9(3) . . . . ?
C00G C00J C00T C00L -1.5(6) . . . . ?
C00G C00J C00T C00V 177.6(4) . . . . ?
C00E C00L C00T C00J 2.8(6) . . . . ?
C00E C00L C00T C00V -176.2(4) . . . . ?
C00H S005 C1_1 C2_1 -123.4(12) . . . . ?
Mo01 S005 C1_1 C2_1 114.5(12) . . . . ?
C00H S005 C1_2 C2_2 -80.7(13) . . . . ?
Mo01 S005 C1_2 C2_2 161.8(11) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.104



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2214151'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Cl4 N2 S W'
_chemical_formula_sum            'C25 H34 Cl4 N2 S W'
_chemical_formula_weight         720.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.89010(10)
_cell_length_b                   20.53370(10)
_cell_length_c                   13.28410(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.9760(10)
_cell_angle_gamma                90
_cell_volume                     2882.57(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99835
_cell_measurement_theta_min      1.9630
_cell_measurement_theta_max      29.8040

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    4.467
_shelx_estimated_absorpt_T_min   0.289
_shelx_estimated_absorpt_T_max   0.469
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.45034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127644
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7625
_reflns_number_gt                7252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+1.9037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7625
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0360
_refine_ls_wR_factor_gt          0.0356
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
W001 W 0.65598(2) 0.61296(2) 0.33936(2) 0.01035(2) Uani 1 1 d . . . . .
Cl02 Cl 0.69616(4) 0.54107(2) 0.21381(3) 0.01715(7) Uani 1 1 d . . . . .
Cl03 Cl 0.85832(3) 0.65893(2) 0.36330(3) 0.01653(7) Uani 1 1 d . . . . .
Cl04 Cl 0.47337(3) 0.55632(2) 0.34759(3) 0.01912(8) Uani 1 1 d . . . . .
Cl05 Cl 0.61797(4) 0.68247(2) 0.47060(3) 0.02064(8) Uani 1 1 d . . . . .
S006 S 0.78122(4) 0.52787(2) 0.46721(3) 0.01431(7) Uani 1 1 d . . . . .
N007 N 0.43981(12) 0.67387(6) 0.14934(10) 0.0135(3) Uani 1 1 d . . . . .
N8 N 0.61205(12) 0.72847(6) 0.16762(10) 0.0145(3) Uani 1 1 d . . . . .
C009 C 0.33299(14) 0.63437(8) 0.15903(11) 0.0139(3) Uani 1 1 d . . . . .
C00A C 0.30778(15) 0.57626(8) 0.10415(12) 0.0158(3) Uani 1 1 d . . . . .
C00B C 0.39615(16) 0.54764(9) 0.04475(13) 0.0206(3) Uani 1 1 d . . . . .
H00A H 0.347826 0.527588 -0.017581 0.031 Uiso 1 1 calc R U . . .
H00B H 0.448983 0.515538 0.086732 0.031 Uiso 1 1 calc R U . . .
H00C H 0.448045 0.581519 0.027183 0.031 Uiso 1 1 calc R U . . .
C00C C 0.82927(15) 0.74475(8) 0.15286(12) 0.0175(3) Uani 1 1 d . . . . .
C00D C 0.41994(15) 0.71892(8) 0.06929(12) 0.0178(3) Uani 1 1 d . . . . .
H00D H 0.346083 0.724506 0.017597 0.021 Uiso 1 1 calc R U . . .
C00E C 0.55962(14) 0.67853(7) 0.21210(11) 0.0124(3) Uani 1 1 d . . . . .
C00F C 0.63834(16) 0.82997(9) 0.32211(14) 0.0223(4) Uani 1 1 d . . . . .
H00E H 0.654940 0.872081 0.353863 0.033 Uiso 1 1 calc R U . . .
H00F H 0.632546 0.798291 0.373918 0.033 Uiso 1 1 calc R U . . .
H00G H 0.560016 0.831183 0.270045 0.033 Uiso 1 1 calc R U . . .
C00G C 0.25159(15) 0.66008(8) 0.21620(12) 0.0172(3) Uani 1 1 d . . . . .
C00H C 0.52743(15) 0.75282(8) 0.08065(12) 0.0186(3) Uani 1 1 d . . . . .
H00H H 0.542460 0.786394 0.038177 0.022 Uiso 1 1 calc R U . . .
C00I C 0.14229(16) 0.62533(9) 0.21673(13) 0.0206(3) Uani 1 1 d . . . . .
H00I H 0.086349 0.641761 0.253362 0.025 Uiso 1 1 calc R U . . .
C00J C 0.95682(16) 0.83151(8) 0.25038(14) 0.0221(4) Uani 1 1 d . . . . .
C00K C 0.19797(15) 0.54266(8) 0.10877(13) 0.0192(3) Uani 1 1 d . . . . .
H00K H 0.180300 0.503175 0.073995 0.023 Uiso 1 1 calc R U . . .
C00L C 0.76368(16) 0.54493(8) 0.59726(12) 0.0173(3) Uani 1 1 d . . . . .
H00J H 0.679206 0.561304 0.593771 0.021 Uiso 1 1 calc R U . . .
H00L H 0.775255 0.505181 0.637911 0.021 Uiso 1 1 calc R U . . .
C00M C 0.73325(14) 0.76074(8) 0.20170(12) 0.0149(3) Uani 1 1 d . . . . .
C00N C 0.70015(17) 0.45012(8) 0.44125(13) 0.0195(3) Uani 1 1 d . . . . .
H00M H 0.621274 0.452057 0.462866 0.023 Uiso 1 1 calc R U . . .
H00N H 0.680177 0.441508 0.367285 0.023 Uiso 1 1 calc R U . . .
C00O C 0.74413(15) 0.81170(8) 0.27277(12) 0.0174(3) Uani 1 1 d . . . . .
C00P C 0.86123(17) 0.59520(9) 0.64887(14) 0.0237(4) Uani 1 1 d . . . . .
H00O H 0.855182 0.602090 0.718985 0.036 Uiso 1 1 calc R U . . .
H00P H 0.845613 0.635471 0.611231 0.036 Uiso 1 1 calc R U . . .
H00Q H 0.944475 0.579775 0.648965 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.11424(15) 0.56655(9) 0.16388(13) 0.0211(3) Uani 1 1 d . . . . .
C00R C 0.94120(16) 0.78071(9) 0.17938(13) 0.0207(3) Uani 1 1 d . . . . .
H00R H 1.007000 0.770392 0.148740 0.025 Uiso 1 1 calc R U . . .
C00S C 0.28336(17) 0.72219(9) 0.27706(15) 0.0250(4) Uani 1 1 d . . . . .
H00S H 0.214742 0.733747 0.307335 0.038 Uiso 1 1 calc R U . . .
H00T H 0.296701 0.756436 0.231662 0.038 Uiso 1 1 calc R U . . .
H00U H 0.358898 0.716010 0.331004 0.038 Uiso 1 1 calc R U . . .
C00T C 0.85768(16) 0.84626(8) 0.29616(13) 0.0208(3) Uani 1 1 d . . . . .
H00V H 0.867613 0.880207 0.343785 0.025 Uiso 1 1 calc R U . . .
C00U C 1.07651(19) 0.87187(10) 0.27576(18) 0.0329(5) Uani 1 1 d . . . . .
H00W H 1.055880 0.916720 0.259513 0.049 Uiso 1 1 calc R U . . .
H00X H 1.133179 0.856701 0.235597 0.049 Uiso 1 1 calc R U . . .
H00Y H 1.116438 0.867825 0.348272 0.049 Uiso 1 1 calc R U . . .
C00V C 0.81293(18) 0.69111(9) 0.07347(14) 0.0246(4) Uani 1 1 d . . . . .
H00Z H 0.891875 0.683499 0.055340 0.037 Uiso 1 1 calc R U . . .
H010 H 0.749954 0.703618 0.012647 0.037 Uiso 1 1 calc R U . . .
H011 H 0.786543 0.651992 0.101816 0.037 Uiso 1 1 calc R U . . .
C00W C 0.7812(2) 0.39525(9) 0.49839(16) 0.0304(4) Uani 1 1 d . . . . .
H012 H 0.738957 0.354426 0.479511 0.046 Uiso 1 1 calc R U . . .
H013 H 0.794819 0.401745 0.571824 0.046 Uiso 1 1 calc R U . . .
H014 H 0.861226 0.394840 0.479986 0.046 Uiso 1 1 calc R U . . .
C00X C -0.00573(17) 0.53003(10) 0.16562(17) 0.0314(4) Uani 1 1 d . . . . .
H015 H 0.002740 0.485347 0.147116 0.047 Uiso 1 1 calc R U . . .
H016 H -0.075816 0.549409 0.116864 0.047 Uiso 1 1 calc R U . . .
H017 H -0.020324 0.532131 0.233986 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 C00E 2.2170(15) . ?
W001 Cl04 2.3290(4) . ?
W001 Cl02 2.3461(4) . ?
W001 Cl03 2.3471(4) . ?
W001 Cl05 2.3657(4) . ?
W001 S006 2.5844(4) . ?
S006 C00N 1.8165(17) . ?
S006 C00L 1.8174(16) . ?
N007 C00E 1.3715(19) . ?
N007 C00D 1.386(2) . ?
N007 C009 1.449(2) . ?
N8 C00E 1.375(2) . ?
N8 C00H 1.3856(19) . ?
N8 C00M 1.448(2) . ?
C009 C00A 1.391(2) . ?
C009 C00G 1.402(2) . ?
C00A C00K 1.395(2) . ?
C00A C00B 1.504(2) . ?
C00B H00A 0.9600 . ?
C00B H00B 0.9600 . ?
C00B H00C 0.9600 . ?
C00C C00R 1.396(2) . ?
C00C C00M 1.396(2) . ?
C00C C00V 1.506(2) . ?
C00D C00H 1.339(2) . ?
C00D H00D 0.9300 . ?
C00F C00O 1.504(2) . ?
C00F H00E 0.9600 . ?
C00F H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00G C00I 1.389(2) . ?
C00G C00S 1.505(2) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.393(3) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.389(3) . ?
C00J C00T 1.394(3) . ?
C00J C00U 1.512(2) . ?
C00K C00Q 1.389(2) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.521(2) . ?
C00L H00J 0.9700 . ?
C00L H00L 0.9700 . ?
C00M C00O 1.395(2) . ?
C00N C00W 1.517(2) . ?
C00N H00M 0.9700 . ?
C00N H00N 0.9700 . ?
C00O C00T 1.394(2) . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00Q C00X 1.511(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?
C00S H00U 0.9600 . ?
C00T H00V 0.9300 . ?
C00U H00W 0.9600 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00V H00Z 0.9600 . ?
C00V H010 0.9600 . ?
C00V H011 0.9600 . ?
C00W H012 0.9600 . ?
C00W H013 0.9600 . ?
C00W H014 0.9600 . ?
C00X H015 0.9600 . ?
C00X H016 0.9600 . ?
C00X H017 0.9600 . ?

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
C00E W001 Cl04 94.98(4) . . ?
C00E W001 Cl02 88.58(4) . . ?
Cl04 W001 Cl02 91.557(14) . . ?
C00E W001 Cl03 96.61(4) . . ?
Cl04 W001 Cl03 168.172(13) . . ?
Cl02 W001 Cl03 91.101(14) . . ?
C00E W001 Cl05 93.48(4) . . ?
Cl04 W001 Cl05 87.896(15) . . ?
Cl02 W001 Cl05 177.906(14) . . ?
Cl03 W001 Cl05 89.033(14) . . ?
C00E W001 S006 171.58(4) . . ?
Cl04 W001 S006 87.283(13) . . ?
Cl02 W001 S006 83.248(13) . . ?
Cl03 W001 S006 81.587(13) . . ?
Cl05 W001 S006 94.706(13) . . ?
C00N S006 C00L 101.07(8) . . ?
C00N S006 W001 108.32(5) . . ?
C00L S006 W001 109.54(6) . . ?
C00E N007 C00D 111.66(13) . . ?
C00E N007 C009 130.63(13) . . ?
C00D N007 C009 117.49(12) . . ?
C00E N8 C00H 111.47(13) . . ?
C00E N8 C00M 130.45(13) . . ?
C00H N8 C00M 117.90(13) . . ?
C00A C009 C00G 122.44(15) . . ?
C00A C009 N007 119.65(14) . . ?
C00G C009 N007 117.61(15) . . ?
C009 C00A C00K 117.65(15) . . ?
C009 C00A C00B 122.70(14) . . ?
C00K C00A C00B 119.60(15) . . ?
C00A C00B H00A 109.5 . . ?
C00A C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C00A C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C00R C00C C00M 117.70(16) . . ?
C00R C00C C00V 120.81(15) . . ?
C00M C00C C00V 121.49(15) . . ?
C00H C00D N007 106.87(14) . . ?
C00H C00D H00D 126.6 . . ?
N007 C00D H00D 126.6 . . ?
N007 C00E N8 102.93(12) . . ?
N007 C00E W001 128.81(11) . . ?
N8 C00E W001 127.70(10) . . ?
C00O C00F H00E 109.5 . . ?
C00O C00F H00F 109.5 . . ?
H00E C00F H00F 109.5 . . ?
C00O C00F H00G 109.5 . . ?
H00E C00F H00G 109.5 . . ?
H00F C00F H00G 109.5 . . ?
C00I C00G C009 117.63(16) . . ?
C00I C00G C00S 121.24(15) . . ?
C009 C00G C00S 121.11(15) . . ?
C00D C00H N8 107.07(14) . . ?
C00D C00H H00H 126.5 . . ?
N8 C00H H00H 126.5 . . ?
C00G C00I C00Q 121.77(16) . . ?
C00G C00I H00I 119.1 . . ?
C00Q C00I H00I 119.1 . . ?
C00R C00J C00T 118.59(15) . . ?
C00R C00J C00U 121.37(18) . . ?
C00T C00J C00U 120.01(17) . . ?
C00Q C00K C00A 121.83(16) . . ?
C00Q C00K H00K 119.1 . . ?
C00A C00K H00K 119.1 . . ?
C00P C00L S006 109.70(12) . . ?
C00P C00L H00J 109.7 . . ?
S006 C00L H00J 109.7 . . ?
C00P C00L H00L 109.7 . . ?
S006 C00L H00L 109.7 . . ?
H00J C00L H00L 108.2 . . ?
C00O C00M C00C 122.69(15) . . ?
C00O C00M N8 118.47(14) . . ?
C00C C00M N8 118.39(14) . . ?
C00W C00N S006 111.12(12) . . ?
C00W C00N H00M 109.4 . . ?
S006 C00N H00M 109.4 . . ?
C00W C00N H00N 109.4 . . ?
S006 C00N H00N 109.4 . . ?
H00M C00N H00N 108.0 . . ?
C00T C00O C00M 117.28(15) . . ?
C00T C00O C00F 120.50(16) . . ?
C00M C00O C00F 122.22(15) . . ?
C00L C00P H00O 109.5 . . ?
C00L C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00L C00P H00Q 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00K C00Q C00I 118.66(15) . . ?
C00K C00Q C00X 120.84(17) . . ?
C00I C00Q C00X 120.49(17) . . ?
C00J C00R C00C 121.67(16) . . ?
C00J C00R H00R 119.2 . . ?
C00C C00R H00R 119.2 . . ?
C00G C00S H00S 109.5 . . ?
C00G C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00G C00S H00U 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00O C00T C00J 122.06(16) . . ?
C00O C00T H00V 119.0 . . ?
C00J C00T H00V 119.0 . . ?
C00J C00U H00W 109.5 . . ?
C00J C00U H00X 109.5 . . ?
H00W C00U H00X 109.5 . . ?
C00J C00U H00Y 109.5 . . ?
H00W C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00C C00V H00Z 109.5 . . ?
C00C C00V H010 109.5 . . ?
H00Z C00V H010 109.5 . . ?
C00C C00V H011 109.5 . . ?
H00Z C00V H011 109.5 . . ?
H010 C00V H011 109.5 . . ?
C00N C00W H012 109.5 . . ?
C00N C00W H013 109.5 . . ?
H012 C00W H013 109.5 . . ?
C00N C00W H014 109.5 . . ?
H012 C00W H014 109.5 . . ?
H013 C00W H014 109.5 . . ?
C00Q C00X H015 109.5 . . ?
C00Q C00X H016 109.5 . . ?
H015 C00X H016 109.5 . . ?
C00Q C00X H017 109.5 . . ?
H015 C00X H017 109.5 . . ?
H016 C00X H017 109.5 . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.078



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_11
_database_code_depnum_ccdc_archive 'CCDC 2214153'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H67 Cl4 Mo N3'
_chemical_formula_sum            'C47 H67 Cl4 Mo N3'
_chemical_formula_weight         911.77

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.65410(10)
_cell_length_b                   13.23970(10)
_cell_length_c                   19.88340(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.5680(10)
_cell_angle_gamma                90
_cell_volume                     4638.44(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31917
_cell_measurement_theta_min      3.2480
_cell_measurement_theta_max      79.3840

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.687
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.603
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48884
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.249
_diffrn_reflns_theta_max         80.025
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9867
_reflns_number_gt                9141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9867
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.51779(2) 0.39000(2) 0.75635(2) 0.01711(8) Uani 1 1 d . . . . .
Cl02 Cl 0.63208(2) 0.48159(3) 0.73934(2) 0.02170(11) Uani 1 1 d . . . . .
Cl03 Cl 0.55516(3) 0.38685(3) 0.87187(2) 0.02151(11) Uani 1 1 d . . . . .
Cl04 Cl 0.42249(2) 0.27161(3) 0.76807(2) 0.02246(11) Uani 1 1 d . . . . .
Cl05 Cl 0.47386(2) 0.43075(3) 0.64706(2) 0.02351(11) Uani 1 1 d . . . . .
N006 N 0.61615(8) 0.23776(11) 0.66075(7) 0.0182(3) Uani 1 1 d . . . . .
N007 N 0.64620(8) 0.20372(12) 0.76449(8) 0.0190(3) Uani 1 1 d . . . . .
N008 N 0.39051(8) 0.52710(11) 0.82765(8) 0.0183(3) Uani 1 1 d . . . . .
C009 C 0.57747(10) 0.26157(14) 0.59613(9) 0.0199(3) Uani 1 1 d . . . . .
C00A C 0.70480(10) 0.24380(14) 0.87601(9) 0.0201(3) Uani 1 1 d . . . . .
C00B C 0.69639(10) 0.15110(14) 0.72658(10) 0.0227(4) Uani 1 1 d . . . . .
H00B H 0.736432 0.108312 0.743346 0.027 Uiso 1 1 calc R U . . .
C00C C 0.64945(10) 0.19055(14) 0.83690(9) 0.0199(3) Uani 1 1 d . . . . .
C00D C 0.67768(10) 0.17208(14) 0.66203(10) 0.0222(4) Uani 1 1 d . . . . .
H00D H 0.701846 0.146886 0.624086 0.027 Uiso 1 1 calc R U . . .
C00E C 0.20964(11) 0.40004(15) 0.77561(11) 0.0246(4) Uani 1 1 d . . . . .
H00E H 0.173147 0.400109 0.738419 0.030 Uiso 1 1 calc R U . . .
C00F C 0.51415(10) 0.20225(15) 0.57532(9) 0.0216(4) Uani 1 1 d . . . . .
C00G C 0.32953(10) 0.45275(14) 0.82729(9) 0.0195(3) Uani 1 1 d . . . . .
C00H C 0.27723(10) 0.45279(14) 0.77053(10) 0.0215(4) Uani 1 1 d . . . . .
C00I C 0.70977(11) 0.22603(15) 0.94515(10) 0.0236(4) Uani 1 1 d . . . . .
H00I H 0.746506 0.261388 0.973044 0.028 Uiso 1 1 calc R U . . .
C00J C 0.60156(12) 0.11861(14) 0.86428(11) 0.0226(4) Uani 1 1 d . . . . .
C00K C 0.59596(10) 0.26046(13) 0.72460(9) 0.0181(3) Uani 1 1 d . . . . .
C00L C 0.48076(10) 0.63716(14) 0.78923(9) 0.0208(4) Uani 1 1 d . . . . .
C00M C 0.29118(11) 0.50282(14) 0.70320(10) 0.0243(4) Uani 1 1 d . . . . .
H00M H 0.344731 0.527804 0.705276 0.029 Uiso 1 1 calc R U . . .
C00N C 0.19409(11) 0.34747(16) 0.83335(11) 0.0276(4) Uani 1 1 d . . . . .
H00N H 0.146694 0.314293 0.836248 0.033 Uiso 1 1 calc R U . . .
C00O C 0.31678(11) 0.39549(13) 0.88480(10) 0.0213(4) Uani 1 1 d . . . . .
C00P C 0.75917(10) 0.31630(14) 0.84493(9) 0.0214(4) Uani 1 1 d . . . . .
H00P H 0.739730 0.329729 0.797459 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.41477(10) 0.69869(14) 0.81585(10) 0.0225(4) Uani 1 1 d . . . . .
H00F H 0.434025 0.760083 0.839650 0.027 Uiso 1 1 calc R U . . .
H00G H 0.378466 0.719132 0.778363 0.027 Uiso 1 1 calc R U . . .
C00R C 0.48163(11) 0.21956(17) 0.51032(10) 0.0279(4) Uani 1 1 d . . . . .
H00R H 0.438445 0.181634 0.494496 0.034 Uiso 1 1 calc R U . . .
C00S C 0.60840(12) 0.10420(14) 0.93355(11) 0.0256(4) Uani 1 1 d . . . . .
H00S H 0.576092 0.057238 0.953790 0.031 Uiso 1 1 calc R U . . .
C00T C 0.37712(11) 0.62831(14) 0.86393(10) 0.0214(4) Uani 1 1 d . . . . .
C00U C 0.60887(11) 0.33409(14) 0.55493(9) 0.0224(4) Uani 1 1 d . . . . .
C00V C 0.66206(11) 0.15772(15) 0.97390(10) 0.0249(4) Uani 1 1 d . . . . .
H00V H 0.665838 0.147194 1.021251 0.030 Uiso 1 1 calc R U . . .
C00W C 0.48131(12) 0.12285(15) 0.62033(11) 0.0253(4) Uani 1 1 d . . . . .
H00W H 0.497332 0.140755 0.667962 0.030 Uiso 1 1 calc R U . . .
C00X C 0.24816(11) 0.34358(15) 0.88690(10) 0.0252(4) Uani 1 1 d . . . . .
H00X H 0.238348 0.304941 0.925665 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.65880(14) 0.51140(16) 0.56937(12) 0.0329(5) Uani 1 1 d . . . . .
H00H H 0.650082 0.526855 0.521306 0.049 Uiso 1 1 calc R U . . .
H00J H 0.701750 0.551288 0.588324 0.049 Uiso 1 1 calc R U . . .
H00K H 0.613241 0.528124 0.592833 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.48929(11) 0.66395(14) 0.71489(10) 0.0236(4) Uani 1 1 d . . . . .
H00L H 0.532150 0.626467 0.698176 0.035 Uiso 1 1 calc R U . . .
H00O H 0.498500 0.736616 0.710787 0.035 Uiso 1 1 calc R U . . .
H00Q H 0.442672 0.645838 0.688292 0.035 Uiso 1 1 calc R U . . .
C010 C 0.45222(10) 0.52599(13) 0.79358(9) 0.0188(3) Uani 1 1 d . . . . .
C011 C 0.83790(11) 0.26725(16) 0.84293(11) 0.0280(4) Uani 1 1 d . . . . .
H01C H 0.834079 0.206022 0.815228 0.042 Uiso 1 1 calc R U . . .
H01D H 0.856832 0.249589 0.888803 0.042 Uiso 1 1 calc R U . . .
H01E H 0.872990 0.314856 0.823483 0.042 Uiso 1 1 calc R U . . .
C012 C 0.37381(12) 0.38564(14) 0.94474(10) 0.0229(4) Uani 1 1 d . . . . .
H012 H 0.417719 0.431206 0.937421 0.027 Uiso 1 1 calc R U . . .
C013 C 0.55593(11) 0.65926(15) 0.83031(10) 0.0234(4) Uani 1 1 d . . . . .
H01F H 0.592401 0.605216 0.822875 0.035 Uiso 1 1 calc R U . . .
H01G H 0.546580 0.662742 0.878325 0.035 Uiso 1 1 calc R U . . .
H01H H 0.576559 0.723876 0.815833 0.035 Uiso 1 1 calc R U . . .
C014 C 0.41799(12) 0.62704(15) 0.93452(10) 0.0262(4) Uani 1 1 d . . . . .
H01I H 0.466650 0.591845 0.932665 0.039 Uiso 1 1 calc R U . . .
H01J H 0.386400 0.591919 0.965923 0.039 Uiso 1 1 calc R U . . .
H01K H 0.426970 0.696555 0.949972 0.039 Uiso 1 1 calc R U . . .
C015 C 0.54773(12) 0.05337(16) 0.81984(11) 0.0295(4) Uani 1 1 d . . . . .
H015 H 0.531990 0.093227 0.778586 0.035 Uiso 1 1 calc R U . . .
C016 C 0.67649(12) 0.39884(15) 0.57816(11) 0.0245(4) Uani 1 1 d . . . . .
H016 H 0.688013 0.385773 0.627268 0.029 Uiso 1 1 calc R U . . .
C017 C 0.57395(12) 0.34778(17) 0.49068(10) 0.0296(4) Uani 1 1 d . . . . .
H017 H 0.593479 0.396884 0.461519 0.035 Uiso 1 1 calc R U . . .
C018 C 0.33778(12) 0.41852(18) 1.00967(10) 0.0294(4) Uani 1 1 d . . . . .
H01L H 0.308505 0.480590 1.001132 0.044 Uiso 1 1 calc R U . . .
H01M H 0.377813 0.430882 1.045090 0.044 Uiso 1 1 calc R U . . .
H01N H 0.304055 0.365038 1.024173 0.044 Uiso 1 1 calc R U . . .
C019 C 0.76506(11) 0.41728(16) 0.88196(11) 0.0272(4) Uani 1 1 d . . . . .
H01O H 0.798151 0.462890 0.858350 0.041 Uiso 1 1 calc R U . . .
H01P H 0.786362 0.406407 0.928085 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.714448 0.447365 0.883208 0.041 Uiso 1 1 calc R U . . .
C01A C 0.51163(13) 0.29130(19) 0.46877(11) 0.0336(5) Uani 1 1 d . . . . .
H01R H 0.488994 0.301677 0.424711 0.040 Uiso 1 1 calc R U . . .
C01B C 0.29351(11) 0.65099(15) 0.87038(11) 0.0261(4) Uani 1 1 d . . . . .
H01S H 0.267471 0.653740 0.825427 0.039 Uiso 1 1 calc R U . . .
H01T H 0.288222 0.716138 0.893009 0.039 Uiso 1 1 calc R U . . .
H01U H 0.270901 0.597703 0.896866 0.039 Uiso 1 1 calc R U . . .
C01C C 0.40340(11) 0.27667(15) 0.95142(10) 0.0267(4) Uani 1 1 d . . . . .
H01V H 0.360587 0.230491 0.955750 0.040 Uiso 1 1 calc R U . . .
H01W H 0.438404 0.271196 0.991484 0.040 Uiso 1 1 calc R U . . .
H01X H 0.430056 0.258847 0.911300 0.040 Uiso 1 1 calc R U . . .
C01D C 0.74666(12) 0.37033(18) 0.54098(12) 0.0320(4) Uani 1 1 d . . . . .
H01Y H 0.735466 0.377611 0.492329 0.048 Uiso 1 1 calc R U . . .
H01Z H 0.760632 0.300150 0.551342 0.048 Uiso 1 1 calc R U . . .
H010 H 0.788863 0.414973 0.555447 0.048 Uiso 1 1 calc R U . . .
C01E C 0.23846(14) 0.59304(17) 0.68751(12) 0.0335(5) Uani 1 1 d . . . . .
H011 H 0.245802 0.617635 0.641889 0.050 Uiso 1 1 calc R U . . .
H013 H 0.250316 0.647196 0.720078 0.050 Uiso 1 1 calc R U . . .
H014 H 0.185579 0.571903 0.690549 0.050 Uiso 1 1 calc R U . . .
C01F C 0.39470(13) 0.12074(18) 0.61459(13) 0.0337(5) Uani 1 1 d . . . . .
H018 H 0.377137 0.092649 0.570756 0.051 Uiso 1 1 calc R U . . .
H019 H 0.375135 0.189597 0.618683 0.051 Uiso 1 1 calc R U . . .
H020 H 0.376210 0.078632 0.650643 0.051 Uiso 1 1 calc R U . . .
C01G C 0.47618(13) 0.02332(19) 0.85399(14) 0.0399(5) Uani 1 1 d . . . . .
H021 H 0.440769 -0.010037 0.821197 0.060 Uiso 1 1 calc R U . . .
H022 H 0.452220 0.083817 0.871523 0.060 Uiso 1 1 calc R U . . .
H023 H 0.489548 -0.023146 0.891221 0.060 Uiso 1 1 calc R U . . .
C01H C 0.28178(12) 0.42555(17) 0.64619(10) 0.0299(4) Uani 1 1 d . . . . .
H024 H 0.297591 0.455769 0.604314 0.045 Uiso 1 1 calc R U . . .
H025 H 0.228434 0.405078 0.640279 0.045 Uiso 1 1 calc R U . . .
H026 H 0.313285 0.366238 0.657436 0.045 Uiso 1 1 calc R U . . .
C01I C 0.51267(14) 0.01805(17) 0.60684(14) 0.0394(5) Uani 1 1 d . . . . .
H027 H 0.496654 -0.002749 0.560831 0.059 Uiso 1 1 calc R U . . .
H028 H 0.493296 -0.030190 0.638974 0.059 Uiso 1 1 calc R U . . .
H029 H 0.568221 0.019703 0.612034 0.059 Uiso 1 1 calc R U . . .
C01J C 0.58922(15) -0.04121(18) 0.79753(13) 0.0398(5) Uani 1 1 d . . . . .
H02A H 0.554583 -0.082363 0.768485 0.060 Uiso 1 1 calc R U . . .
H02B H 0.606686 -0.080538 0.837278 0.060 Uiso 1 1 calc R U . . .
H02C H 0.632966 -0.021300 0.772550 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo01 C010 2.2883(18) . ?
Mo01 C00K 2.3136(17) . ?
Mo01 Cl04 2.3218(4) . ?
Mo01 Cl05 2.3250(4) . ?
Mo01 Cl03 2.3504(5) . ?
Mo01 Cl02 2.3960(4) . ?
N006 C00K 1.373(2) . ?
N006 C00D 1.390(2) . ?
N006 C009 1.452(2) . ?
N007 C00K 1.376(2) . ?
N007 C00B 1.386(2) . ?
N007 C00C 1.448(2) . ?
N008 C010 1.318(2) . ?
N008 C00G 1.458(2) . ?
N008 C00T 1.547(2) . ?
C009 C00U 1.399(3) . ?
C009 C00F 1.407(3) . ?
C00A C00I 1.392(3) . ?
C00A C00C 1.401(3) . ?
C00A C00P 1.516(3) . ?
C00B C00D 1.335(3) . ?
C00B H00B 0.9500 . ?
C00C C00J 1.406(3) . ?
C00D H00D 0.9500 . ?
C00E C00N 1.385(3) . ?
C00E C00H 1.392(3) . ?
C00E H00E 0.9500 . ?
C00F C00R 1.400(3) . ?
C00F C00W 1.519(3) . ?
C00G C00O 1.402(3) . ?
C00G C00H 1.413(3) . ?
C00H C00M 1.527(3) . ?
C00I C00V 1.383(3) . ?
C00I H00I 0.9500 . ?
C00J C00S 1.388(3) . ?
C00J C015 1.525(3) . ?
C00L C00Z 1.537(3) . ?
C00L C00Q 1.542(3) . ?
C00L C013 1.542(3) . ?
C00L C010 1.560(2) . ?
C00M C01H 1.528(3) . ?
C00M C01E 1.534(3) . ?
C00M H00M 1.0000 . ?
C00N C00X 1.386(3) . ?
C00N H00N 0.9500 . ?
C00O C00X 1.396(3) . ?
C00O C012 1.517(3) . ?
C00P C019 1.527(3) . ?
C00P C011 1.537(3) . ?
C00P H00P 1.0000 . ?
C00Q C00T 1.518(3) . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00R C01A 1.385(3) . ?
C00R H00R 0.9500 . ?
C00S C00V 1.396(3) . ?
C00S H00S 0.9500 . ?
C00T C01B 1.520(3) . ?
C00T C014 1.538(3) . ?
C00U C017 1.395(3) . ?
C00U C016 1.518(3) . ?
C00V H00V 0.9500 . ?
C00W C01I 1.524(3) . ?
C00W C01F 1.526(3) . ?
C00W H00W 1.0000 . ?
C00X H00X 0.9500 . ?
C00Y C016 1.530(3) . ?
C00Y H00H 0.9800 . ?
C00Y H00J 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Z H00L 0.9800 . ?
C00Z H00O 0.9800 . ?
C00Z H00Q 0.9800 . ?
C011 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C012 C018 1.537(3) . ?
C012 C01C 1.537(3) . ?
C012 H012 1.0000 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C015 C01G 1.524(3) . ?
C015 C01J 1.530(3) . ?
C015 H015 1.0000 . ?
C016 C01D 1.529(3) . ?
C016 H016 1.0000 . ?
C017 C01A 1.378(3) . ?
C017 H017 0.9500 . ?
C018 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C01A H01R 0.9500 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01D H01Z 0.9800 . ?
C01D H010 0.9800 . ?
C01E H011 0.9800 . ?
C01E H013 0.9800 . ?
C01E H014 0.9800 . ?
C01F H018 0.9800 . ?
C01F H019 0.9800 . ?
C01F H020 0.9800 . ?
C01G H021 0.9800 . ?
C01G H022 0.9800 . ?
C01G H023 0.9800 . ?
C01H H024 0.9800 . ?
C01H H025 0.9800 . ?
C01H H026 0.9800 . ?
C01I H027 0.9800 . ?
C01I H028 0.9800 . ?
C01I H029 0.9800 . ?
C01J H02A 0.9800 . ?
C01J H02B 0.9800 . ?
C01J H02C 0.9800 . ?

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
C010 Mo01 C00K 173.65(6) . . ?
C010 Mo01 Cl04 96.57(5) . . ?
C00K Mo01 Cl04 88.58(4) . . ?
C010 Mo01 Cl05 88.49(4) . . ?
C00K Mo01 Cl05 94.99(5) . . ?
Cl04 Mo01 Cl05 92.799(16) . . ?
C010 Mo01 Cl03 79.32(4) . . ?
C00K Mo01 Cl03 96.75(5) . . ?
Cl04 Mo01 Cl03 92.926(16) . . ?
Cl05 Mo01 Cl03 167.056(16) . . ?
C010 Mo01 Cl02 95.44(5) . . ?
C00K Mo01 Cl02 79.33(4) . . ?
Cl04 Mo01 Cl02 167.878(16) . . ?
Cl05 Mo01 Cl02 89.168(16) . . ?
Cl03 Mo01 Cl02 87.664(16) . . ?
C00K N006 C00D 111.56(15) . . ?
C00K N006 C009 129.50(15) . . ?
C00D N006 C009 118.41(15) . . ?
C00K N007 C00B 111.84(15) . . ?
C00K N007 C00C 128.56(15) . . ?
C00B N007 C00C 119.54(15) . . ?
C010 N008 C00G 128.56(15) . . ?
C010 N008 C00T 113.86(15) . . ?
C00G N008 C00T 116.92(14) . . ?
C00U C009 C00F 123.19(17) . . ?
C00U C009 N006 119.06(16) . . ?
C00F C009 N006 117.41(16) . . ?
C00I C00A C00C 117.53(17) . . ?
C00I C00A C00P 120.46(17) . . ?
C00C C00A C00P 121.99(17) . . ?
C00D C00B N007 106.86(16) . . ?
C00D C00B H00B 126.6 . . ?
N007 C00B H00B 126.6 . . ?
C00A C00C C00J 122.79(18) . . ?
C00A C00C N007 118.33(16) . . ?
C00J C00C N007 118.64(17) . . ?
C00B C00D N006 107.10(16) . . ?
C00B C00D H00D 126.5 . . ?
N006 C00D H00D 126.5 . . ?
C00N C00E C00H 121.84(19) . . ?
C00N C00E H00E 119.1 . . ?
C00H C00E H00E 119.1 . . ?
C00R C00F C009 116.92(18) . . ?
C00R C00F C00W 120.51(17) . . ?
C009 C00F C00W 122.58(17) . . ?
C00O C00G C00H 121.45(17) . . ?
C00O C00G N008 121.13(16) . . ?
C00H C00G N008 116.69(16) . . ?
C00E C00H C00G 117.55(18) . . ?
C00E C00H C00M 117.84(17) . . ?
C00G C00H C00M 124.56(17) . . ?
C00V C00I C00A 121.06(18) . . ?
C00V C00I H00I 119.5 . . ?
C00A C00I H00I 119.5 . . ?
C00S C00J C00C 117.40(18) . . ?
C00S C00J C015 120.64(18) . . ?
C00C C00J C015 121.83(18) . . ?
N006 C00K N007 102.61(15) . . ?
N006 C00K Mo01 127.45(13) . . ?
N007 C00K Mo01 128.43(13) . . ?
C00Z C00L C00Q 109.25(15) . . ?
C00Z C00L C013 109.45(15) . . ?
C00Q C00L C013 111.19(16) . . ?
C00Z C00L C010 108.81(15) . . ?
C00Q C00L C010 103.06(14) . . ?
C013 C00L C010 114.83(15) . . ?
C00H C00M C01H 110.11(16) . . ?
C00H C00M C01E 112.77(17) . . ?
C01H C00M C01E 109.50(17) . . ?
C00H C00M H00M 108.1 . . ?
C01H C00M H00M 108.1 . . ?
C01E C00M H00M 108.1 . . ?
C00E C00N C00X 119.55(18) . . ?
C00E C00N H00N 120.2 . . ?
C00X C00N H00N 120.2 . . ?
C00X C00O C00G 118.32(18) . . ?
C00X C00O C012 117.97(18) . . ?
C00G C00O C012 123.71(17) . . ?
C00A C00P C019 112.56(16) . . ?
C00A C00P C011 109.85(15) . . ?
C019 C00P C011 110.36(16) . . ?
C00A C00P H00P 108.0 . . ?
C019 C00P H00P 108.0 . . ?
C011 C00P H00P 108.0 . . ?
C00T C00Q C00L 105.17(15) . . ?
C00T C00Q H00F 110.7 . . ?
C00L C00Q H00F 110.7 . . ?
C00T C00Q H00G 110.7 . . ?
C00L C00Q H00G 110.7 . . ?
H00F C00Q H00G 108.8 . . ?
C01A C00R C00F 120.84(19) . . ?
C01A C00R H00R 119.6 . . ?
C00F C00R H00R 119.6 . . ?
C00J C00S C00V 120.96(19) . . ?
C00J C00S H00S 119.5 . . ?
C00V C00S H00S 119.5 . . ?
C00Q C00T C01B 113.43(16) . . ?
C00Q C00T C014 112.50(16) . . ?
C01B C00T C014 109.16(16) . . ?
C00Q C00T N008 98.77(14) . . ?
C01B C00T N008 112.82(15) . . ?
C014 C00T N008 109.85(15) . . ?
C017 C00U C009 117.18(18) . . ?
C017 C00U C016 119.96(18) . . ?
C009 C00U C016 122.84(17) . . ?
C00I C00V C00S 120.21(18) . . ?
C00I C00V H00V 119.9 . . ?
C00S C00V H00V 119.9 . . ?
C00F C00W C01I 111.73(18) . . ?
C00F C00W C01F 112.70(18) . . ?
C01I C00W C01F 110.09(18) . . ?
C00F C00W H00W 107.3 . . ?
C01I C00W H00W 107.3 . . ?
C01F C00W H00W 107.3 . . ?
C00N C00X C00O 121.09(19) . . ?
C00N C00X H00X 119.5 . . ?
C00O C00X H00X 119.5 . . ?
C016 C00Y H00H 109.5 . . ?
C016 C00Y H00J 109.5 . . ?
H00H C00Y H00J 109.5 . . ?
C016 C00Y H00K 109.5 . . ?
H00H C00Y H00K 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
C00L C00Z H00L 109.5 . . ?
C00L C00Z H00O 109.5 . . ?
H00L C00Z H00O 109.5 . . ?
C00L C00Z H00Q 109.5 . . ?
H00L C00Z H00Q 109.5 . . ?
H00O C00Z H00Q 109.5 . . ?
N008 C010 C00L 107.34(15) . . ?
N008 C010 Mo01 128.74(13) . . ?
C00L C010 Mo01 123.57(12) . . ?
C00P C011 H01C 109.5 . . ?
C00P C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00P C011 H01E 109.5 . . ?
H01C C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00O C012 C018 110.26(17) . . ?
C00O C012 C01C 110.73(16) . . ?
C018 C012 C01C 110.44(17) . . ?
C00O C012 H012 108.4 . . ?
C018 C012 H012 108.4 . . ?
C01C C012 H012 108.4 . . ?
C00L C013 H01F 109.5 . . ?
C00L C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C00L C013 H01H 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00T C014 H01I 109.5 . . ?
C00T C014 H01J 109.5 . . ?
H01I C014 H01J 109.5 . . ?
C00T C014 H01K 109.5 . . ?
H01I C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C01G C015 C00J 113.18(19) . . ?
C01G C015 C01J 109.91(19) . . ?
C00J C015 C01J 109.82(17) . . ?
C01G C015 H015 107.9 . . ?
C00J C015 H015 107.9 . . ?
C01J C015 H015 107.9 . . ?
C00U C016 C01D 111.04(17) . . ?
C00U C016 C00Y 111.35(18) . . ?
C01D C016 C00Y 110.54(18) . . ?
C00U C016 H016 107.9 . . ?
C01D C016 H016 107.9 . . ?
C00Y C016 H016 107.9 . . ?
C01A C017 C00U 121.15(19) . . ?
C01A C017 H017 119.4 . . ?
C00U C017 H017 119.4 . . ?
C012 C018 H01L 109.5 . . ?
C012 C018 H01M 109.5 . . ?
H01L C018 H01M 109.5 . . ?
C012 C018 H01N 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
C00P C019 H01O 109.5 . . ?
C00P C019 H01P 109.5 . . ?
H01O C019 H01P 109.5 . . ?
C00P C019 H01Q 109.5 . . ?
H01O C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
C017 C01A C00R 120.72(19) . . ?
C017 C01A H01R 119.6 . . ?
C00R C01A H01R 119.6 . . ?
C00T C01B H01S 109.5 . . ?
C00T C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C00T C01B H01U 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C012 C01C H01V 109.5 . . ?
C012 C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
C012 C01C H01X 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C016 C01D H01Y 109.5 . . ?
C016 C01D H01Z 109.5 . . ?
H01Y C01D H01Z 109.5 . . ?
C016 C01D H010 109.5 . . ?
H01Y C01D H010 109.5 . . ?
H01Z C01D H010 109.5 . . ?
C00M C01E H011 109.5 . . ?
C00M C01E H013 109.5 . . ?
H011 C01E H013 109.5 . . ?
C00M C01E H014 109.5 . . ?
H011 C01E H014 109.5 . . ?
H013 C01E H014 109.5 . . ?
C00W C01F H018 109.5 . . ?
C00W C01F H019 109.5 . . ?
H018 C01F H019 109.5 . . ?
C00W C01F H020 109.5 . . ?
H018 C01F H020 109.5 . . ?
H019 C01F H020 109.5 . . ?
C015 C01G H021 109.5 . . ?
C015 C01G H022 109.5 . . ?
H021 C01G H022 109.5 . . ?
C015 C01G H023 109.5 . . ?
H021 C01G H023 109.5 . . ?
H022 C01G H023 109.5 . . ?
C00M C01H H024 109.5 . . ?
C00M C01H H025 109.5 . . ?
H024 C01H H025 109.5 . . ?
C00M C01H H026 109.5 . . ?
H024 C01H H026 109.5 . . ?
H025 C01H H026 109.5 . . ?
C00W C01I H027 109.5 . . ?
C00W C01I H028 109.5 . . ?
H027 C01I H028 109.5 . . ?
C00W C01I H029 109.5 . . ?
H027 C01I H029 109.5 . . ?
H028 C01I H029 109.5 . . ?
C015 C01J H02A 109.5 . . ?
C015 C01J H02B 109.5 . . ?
H02A C01J H02B 109.5 . . ?
C015 C01J H02C 109.5 . . ?
H02A C01J H02C 109.5 . . ?
H02B C01J H02C 109.5 . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2214156'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H67 Cl4 N3 W, C6 H6'
_chemical_formula_sum            'C53 H73 Cl4 N3 W'
_chemical_formula_weight         1077.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.4290(3)
_cell_length_b                   19.2372(5)
_cell_length_c                   13.3968(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.711(3)
_cell_angle_gamma                90
_cell_volume                     2574.22(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19262
_cell_measurement_theta_min      2.1100
_cell_measurement_theta_max      30.8260

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.488
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29352
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6656
_reflns_number_gt                5812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The methyl groups in the backbone of the cAAC group showed disorder on a mirror plane and were due to this 
refined as PART -1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+2.7223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6656
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
W001 W 0.37844(2) 0.750000 0.55953(2) 0.01286(5) Uani 1 2 d S T P . .
Cl02 Cl 0.17411(9) 0.750000 0.59742(7) 0.01640(18) Uani 1 2 d S T P . .
Cl03 Cl 0.55675(9) 0.750000 0.47977(7) 0.01894(19) Uani 1 2 d S T P . .
Cl04 Cl 0.40087(7) 0.87120(3) 0.57501(5) 0.01735(13) Uani 1 1 d . . . . .
N005 N 0.2240(2) 0.69426(11) 0.31947(17) 0.0124(4) Uani 1 1 d . . . . .
N006 N 0.4710(3) 0.750000 0.8182(3) 0.0171(7) Uani 1 2 d S T P A .
C007 C 0.1033(3) 0.59794(13) 0.3704(2) 0.0153(5) Uani 1 1 d . . . . .
C008 C 0.2174(3) 0.62149(13) 0.3447(2) 0.0138(5) Uani 1 1 d . . . . .
C009 C 0.2575(4) 0.750000 0.3859(3) 0.0127(7) Uani 1 2 d S T P . .
C00A C -0.0104(3) 0.64683(14) 0.3732(2) 0.0181(5) Uani 1 1 d . . . . .
H00C H 0.027437 0.694831 0.386690 0.022 Uiso 1 1 calc R U . . .
C00B C 0.0952(3) 0.52686(14) 0.3883(2) 0.0173(5) Uani 1 1 d . . . . .
H00D H 0.020474 0.509242 0.407447 0.021 Uiso 1 1 calc R U . . .
C00C C 0.3368(4) 0.750000 0.8348(3) 0.0194(8) Uani 1 2 d S T P . .
C00D C 0.5056(4) 0.750000 0.7315(3) 0.0139(7) Uani 1 2 d S T P . .
C00E C 0.3046(3) 0.50622(14) 0.3509(2) 0.0172(5) Uani 1 1 d . . . . .
H00G H 0.371511 0.474576 0.344045 0.021 Uiso 1 1 calc R U . . .
C00F C 0.3182(3) 0.57696(13) 0.3330(2) 0.0149(5) Uani 1 1 d . . . . .
C00G C 0.1764(3) 0.71514(14) 0.2162(2) 0.0173(5) Uani 1 1 d . . . . .
H00H H 0.149092 0.685700 0.156880 0.021 Uiso 1 1 calc R U . . .
C00H C 0.1940(3) 0.48153(14) 0.3785(2) 0.0191(6) Uani 1 1 d . . . . .
H00I H 0.186345 0.433281 0.390800 0.023 Uiso 1 1 calc R U . . .
C00I C -0.0744(3) 0.62898(15) 0.4599(2) 0.0209(6) Uani 1 1 d . . . . .
H00J H -0.139797 0.664875 0.462946 0.031 Uiso 1 1 calc R U . . .
H00K H -0.004678 0.626826 0.526889 0.031 Uiso 1 1 calc R U . . .
H00L H -0.119411 0.583844 0.445147 0.031 Uiso 1 1 calc R U . . .
C00J C 0.4383(3) 0.60316(14) 0.3013(2) 0.0180(5) Uani 1 1 d . . . . .
H00M H 0.440162 0.654993 0.307310 0.022 Uiso 1 1 calc R U . . .
C00K C 0.6598(4) 0.750000 0.7606(3) 0.0169(8) Uani 1 2 d S T P . .
C00L C 0.2780(3) 0.68577(15) 0.8490(2) 0.0201(6) Uani 1 1 d . . . . .
C00M C 0.2102(3) 0.58468(15) 0.7268(2) 0.0251(6) Uani 1 1 d . . . . .
H00N H 0.191250 0.617668 0.668629 0.038 Uiso 1 1 calc R U . . .
H00O H 0.128817 0.577136 0.748010 0.038 Uiso 1 1 calc R U . . .
H00P H 0.239936 0.540405 0.704885 0.038 Uiso 1 1 calc R U . . .
C00N C 0.5699(3) 0.57528(16) 0.3721(3) 0.0259(6) Uani 1 1 d . . . . .
H00Q H 0.572393 0.524641 0.364896 0.039 Uiso 1 1 calc R U . . .
H00R H 0.577108 0.587178 0.444649 0.039 Uiso 1 1 calc R U . . .
H00S H 0.644801 0.596085 0.352290 0.039 Uiso 1 1 calc R U . . .
C00O C -0.1183(3) 0.64746(16) 0.2669(2) 0.0240(6) Uani 1 1 d . . . . .
H00T H -0.078613 0.663357 0.212892 0.036 Uiso 1 1 calc R U . . .
H00U H -0.190891 0.679003 0.269962 0.036 Uiso 1 1 calc R U . . .
H00V H -0.154148 0.600424 0.250126 0.036 Uiso 1 1 calc R U . . .
C00P C 0.7138(3) 0.81513(15) 0.7206(3) 0.0253(6) Uani 1 1 d . . . . .
H00W H 0.684890 0.815254 0.644255 0.038 Uiso 1 1 calc R U . . .
H00X H 0.811873 0.815117 0.745521 0.038 Uiso 1 1 calc R U . . .
H00Y H 0.679304 0.856659 0.746529 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.3205(3) 0.61416(15) 0.8189(2) 0.0231(6) Uani 1 1 d . . . . .
H00Z H 0.404181 0.619660 0.797398 0.028 Uiso 1 1 calc R U . . .
C00R C 0.4241(3) 0.58444(18) 0.1873(3) 0.0296(7) Uani 1 1 d . . . . .
H010 H 0.342205 0.605466 0.142272 0.044 Uiso 1 1 calc R U . . .
H011 H 0.419293 0.533811 0.178997 0.044 Uiso 1 1 calc R U . . .
H012 H 0.501708 0.602099 0.167810 0.044 Uiso 1 1 calc R U . . .
C00S C 0.1114(4) 0.750000 0.9048(4) 0.0275(9) Uani 1 2 d S T P . .
H013 H 0.037192 0.750000 0.932532 0.033 Uiso 1 2 calc R U P . .
C00T C 0.1650(3) 0.68764(16) 0.8848(2) 0.0259(6) Uani 1 1 d . . . . .
H014 H 0.124158 0.645276 0.895649 0.031 Uiso 1 1 calc R U . . .
C00U C 0.5875(5) 0.750000 0.9199(3) 0.0323(11) Uani 1 2 d S T P . .
C00V C 0.0299(4) 0.52498(17) 0.1012(3) 0.0322(7) Uani 1 1 d . . . . .
H015 H 0.050381 0.542240 0.170427 0.039 Uiso 1 1 calc R U . . .
C00W C 0.0882(4) 0.46461(17) 0.0807(3) 0.0335(8) Uani 1 1 d . . . . .
H016 H 0.148910 0.439998 0.135863 0.040 Uiso 1 1 calc R U . . .
C00X C -0.0586(4) 0.56043(18) 0.0206(3) 0.0366(8) Uani 1 1 d . . . . .
H017 H -0.099211 0.602087 0.034491 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.3464(4) 0.56070(19) 0.9084(3) 0.0360(8) Uani 1 1 d . . . . .
H018 H 0.375465 0.516589 0.885415 0.054 Uiso 1 1 calc R U . . .
H019 H 0.263838 0.553307 0.927977 0.054 Uiso 1 1 calc R U . . .
H01A H 0.416428 0.578248 0.968732 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.7059(5) 0.750000 0.8804(4) 0.0389(13) Uani 1 2 d S T P A .
H01B H 0.761152 0.708299 0.906120 0.047 Uiso 0.5 1 calc R U P . .
H01C H 0.761152 0.791701 0.906120 0.047 Uiso 0.5 1 calc R U P . .
C1 C 0.5974(8) 0.8280(4) 0.9687(6) 0.0338(15) Uiso 0.5 1 d . . P A -1
H1A H 0.678875 0.831912 1.027283 0.051 Uiso 0.5 1 calc R U P A -1
H1B H 0.518961 0.836894 0.993138 0.051 Uiso 0.5 1 calc R U P A -1
H1C H 0.600339 0.862051 0.915004 0.051 Uiso 0.5 1 calc R U P A -1
C2 C 0.5725(9) 0.7043(4) 1.0006(7) 0.0439(18) Uiso 0.5 1 d . . P A -1
H2A H 0.648920 0.710007 1.062809 0.066 Uiso 0.5 1 calc R U P A -1
H2B H 0.568605 0.656061 0.976397 0.066 Uiso 0.5 1 calc R U P A -1
H2C H 0.489586 0.715676 1.017622 0.066 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 C00D 2.304(4) . ?
W001 C009 2.305(4) . ?
W001 Cl02 2.3282(9) . ?
W001 Cl04 2.3465(6) . ?
W001 Cl04 2.3465(6) 4_575 ?
W001 Cl03 2.3964(9) . ?
N005 C009 1.373(3) . ?
N005 C00G 1.389(3) . ?
N005 C008 1.446(3) . ?
N006 C00D 1.312(5) . ?
N006 C00C 1.479(5) . ?
N006 C00U 1.542(5) . ?
C007 C00B 1.395(4) . ?
C007 C008 1.405(4) . ?
C007 C00A 1.523(4) . ?
C008 C00F 1.400(4) . ?
C00A C00I 1.535(4) . ?
C00A C00O 1.541(4) . ?
C00A H00C 1.0000 . ?
C00B C00H 1.385(4) . ?
C00B H00D 0.9500 . ?
C00C C00L 1.416(3) . ?
C00C C00L 1.416(3) 4_575 ?
C00D C00K 1.543(5) . ?
C00E C00H 1.392(4) . ?
C00E C00F 1.396(4) . ?
C00E H00G 0.9500 . ?
C00F C00J 1.519(4) . ?
C00G C00G 1.341(6) 4_575 ?
C00G H00H 0.9500 . ?
C00H H00I 0.9500 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00I H00L 0.9800 . ?
C00J C00N 1.524(4) . ?
C00J C00R 1.535(4) . ?
C00J H00M 1.0000 . ?
C00K C00P 1.532(4) . ?
C00K C00P 1.532(4) 4_575 ?
C00K C00Z 1.537(6) . ?
C00L C00T 1.395(4) . ?
C00L C00Q 1.536(4) . ?
C00M C00Q 1.534(4) . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00P H00Y 0.9800 . ?
C00Q C00Y 1.544(4) . ?
C00Q H00Z 1.0000 . ?
C00R H010 0.9800 . ?
C00R H011 0.9800 . ?
C00R H012 0.9800 . ?
C00S C00T 1.382(4) 4_575 ?
C00S C00T 1.382(4) . ?
C00S H013 0.9500 . ?
C00T H014 0.9500 . ?
C00U C2 1.437(9) . ?
C00U C00Z 1.476(7) . ?
C00U C1 1.628(7) . ?
C00V C00W 1.375(5) . ?
C00V C00X 1.382(5) . ?
C00V H015 0.9500 . ?
C00W C00X 1.387(5) 3_565 ?
C00W H016 0.9500 . ?
C00X H017 0.9500 . ?
C00Y H018 0.9800 . ?
C00Y H019 0.9800 . ?
C00Y H01A 0.9800 . ?
C00Z H01B 0.9900 . ?
C00Z H01C 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
C00D W001 C009 178.15(13) . . ?
C00D W001 Cl02 94.69(10) . . ?
C009 W001 Cl02 87.16(9) . . ?
C00D W001 Cl04 84.120(17) . . ?
C009 W001 Cl04 95.790(17) . . ?
Cl02 W001 Cl04 93.151(17) . . ?
C00D W001 Cl04 84.120(17) . 4_575 ?
C009 W001 Cl04 95.790(17) . 4_575 ?
Cl02 W001 Cl04 93.150(17) . 4_575 ?
Cl04 W001 Cl04 167.07(3) . 4_575 ?
C00D W001 Cl03 98.54(10) . . ?
C009 W001 Cl03 79.61(9) . . ?
Cl02 W001 Cl03 166.77(3) . . ?
Cl04 W001 Cl03 88.223(17) . . ?
Cl04 W001 Cl03 88.224(17) 4_575 . ?
C009 N005 C00G 111.8(2) . . ?
C009 N005 C008 128.7(2) . . ?
C00G N005 C008 119.0(2) . . ?
C00D N006 C00C 130.2(3) . . ?
C00D N006 C00U 115.8(3) . . ?
C00C N006 C00U 114.0(3) . . ?
C00B C007 C008 117.1(2) . . ?
C00B C007 C00A 121.0(2) . . ?
C008 C007 C00A 121.8(2) . . ?
C00F C008 C007 123.1(2) . . ?
C00F C008 N005 118.6(2) . . ?
C007 C008 N005 118.1(2) . . ?
N005 C009 N005 102.7(3) 4_575 . ?
N005 C009 W001 128.13(15) 4_575 . ?
N005 C009 W001 128.13(15) . . ?
C007 C00A C00I 113.0(2) . . ?
C007 C00A C00O 110.4(2) . . ?
C00I C00A C00O 109.9(2) . . ?
C007 C00A H00C 107.8 . . ?
C00I C00A H00C 107.8 . . ?
C00O C00A H00C 107.8 . . ?
C00H C00B C007 121.1(3) . . ?
C00H C00B H00D 119.4 . . ?
C007 C00B H00D 119.4 . . ?
C00L C00C C00L 121.5(4) . 4_575 ?
C00L C00C N006 119.02(18) . . ?
C00L C00C N006 119.01(19) 4_575 . ?
N006 C00D C00K 107.9(3) . . ?
N006 C00D W001 131.3(3) . . ?
C00K C00D W001 120.8(3) . . ?
C00H C00E C00F 120.7(3) . . ?
C00H C00E H00G 119.6 . . ?
C00F C00E H00G 119.6 . . ?
C00E C00F C008 117.4(2) . . ?
C00E C00F C00J 120.3(2) . . ?
C008 C00F C00J 122.3(2) . . ?
C00G C00G N005 106.81(14) 4_575 . ?
C00G C00G H00H 126.6 4_575 . ?
N005 C00G H00H 126.6 . . ?
C00B C00H C00E 120.4(3) . . ?
C00B C00H H00I 119.8 . . ?
C00E C00H H00I 119.8 . . ?
C00A C00I H00J 109.5 . . ?
C00A C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00A C00I H00L 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 109.5 . . ?
C00F C00J C00N 112.1(2) . . ?
C00F C00J C00R 110.4(2) . . ?
C00N C00J C00R 110.4(2) . . ?
C00F C00J H00M 107.9 . . ?
C00N C00J H00M 107.9 . . ?
C00R C00J H00M 107.9 . . ?
C00P C00K C00P 109.7(3) . 4_575 ?
C00P C00K C00Z 109.2(2) . . ?
C00P C00K C00Z 109.2(2) 4_575 . ?
C00P C00K C00D 111.9(2) . . ?
C00P C00K C00D 111.9(2) 4_575 . ?
C00Z C00K C00D 104.7(3) . . ?
C00T C00L C00C 117.7(3) . . ?
C00T C00L C00Q 116.7(3) . . ?
C00C C00L C00Q 125.4(3) . . ?
C00Q C00M H00N 109.5 . . ?
C00Q C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00Q C00M H00P 109.5 . . ?
H00N C00M H00P 109.5 . . ?
H00O C00M H00P 109.5 . . ?
C00J C00N H00Q 109.5 . . ?
C00J C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00J C00N H00S 109.5 . . ?
H00Q C00N H00S 109.5 . . ?
H00R C00N H00S 109.5 . . ?
C00A C00O H00T 109.5 . . ?
C00A C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00A C00O H00V 109.5 . . ?
H00T C00O H00V 109.5 . . ?
H00U C00O H00V 109.5 . . ?
C00K C00P H00W 109.5 . . ?
C00K C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C00K C00P H00Y 109.5 . . ?
H00W C00P H00Y 109.5 . . ?
H00X C00P H00Y 109.5 . . ?
C00M C00Q C00L 109.7(2) . . ?
C00M C00Q C00Y 107.6(3) . . ?
C00L C00Q C00Y 113.1(3) . . ?
C00M C00Q H00Z 108.8 . . ?
C00L C00Q H00Z 108.8 . . ?
C00Y C00Q H00Z 108.8 . . ?
C00J C00R H010 109.5 . . ?
C00J C00R H011 109.5 . . ?
H010 C00R H011 109.5 . . ?
C00J C00R H012 109.5 . . ?
H010 C00R H012 109.5 . . ?
H011 C00R H012 109.5 . . ?
C00T C00S C00T 120.5(4) 4_575 . ?
C00T C00S H013 119.8 4_575 . ?
C00T C00S H013 119.8 . . ?
C00S C00T C00L 121.2(3) . . ?
C00S C00T H014 119.4 . . ?
C00L C00T H014 119.4 . . ?
C2 C00U C00Z 123.6(4) . . ?
C2 C00U N006 115.8(4) . . ?
C00Z C00U N006 102.2(3) . . ?
C2 C00U C1 105.6(5) . . ?
C00Z C00U C1 100.4(3) . . ?
N006 C00U C1 107.3(3) . . ?
C00W C00V C00X 119.7(3) . . ?
C00W C00V H015 120.2 . . ?
C00X C00V H015 120.2 . . ?
C00V C00W C00X 120.1(3) . 3_565 ?
C00V C00W H016 119.9 . . ?
C00X C00W H016 119.9 3_565 . ?
C00V C00X C00W 120.2(3) . 3_565 ?
C00V C00X H017 119.9 . . ?
C00W C00X H017 119.9 3_565 . ?
C00Q C00Y H018 109.5 . . ?
C00Q C00Y H019 109.5 . . ?
H018 C00Y H019 109.5 . . ?
C00Q C00Y H01A 109.5 . . ?
H018 C00Y H01A 109.5 . . ?
H019 C00Y H01A 109.5 . . ?
C00U C00Z C00K 109.3(4) . . ?
C00U C00Z H01B 109.8 . . ?
C00K C00Z H01B 109.8 . . ?
C00U C00Z H01C 109.8 . . ?
C00K C00Z H01C 109.8 . . ?
H01B C00Z H01C 108.3 . . ?
C00U C1 H1A 109.5 . . ?
C00U C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C00U C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00U C2 H2A 109.5 . . ?
C00U C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C00U C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.123



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_18
_database_code_depnum_ccdc_archive 'CCDC 2214161'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cl4 Mo N3'
_chemical_formula_sum            'C26 H29 Cl4 Mo N3'
_chemical_formula_weight         621.26

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.91510(10)
_cell_length_b                   13.07930(10)
_cell_length_c                   19.4782(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3710(10)
_cell_angle_gamma                90
_cell_volume                     2772.66(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22367
_cell_measurement_theta_min      4.0820
_cell_measurement_theta_max      77.2750

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.565
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29009
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.062
_diffrn_reflns_theta_max         77.509
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5800
_reflns_number_gt                5511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+6.0258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.27582(2) 0.29595(2) 0.38879(2) 0.01865(9) Uani 1 1 d . . . . .
Cl02 Cl 0.07171(6) 0.32256(6) 0.34463(4) 0.02735(16) Uani 1 1 d . . . . .
Cl03 Cl 0.21160(7) 0.15337(5) 0.44938(4) 0.02839(17) Uani 1 1 d . . . . .
Cl04 Cl 0.33255(8) 0.43991(6) 0.32530(5) 0.0367(2) Uani 1 1 d . . . . .
Cl05 Cl 0.46220(9) 0.29220(8) 0.45257(6) 0.0478(2) Uani 1 1 d . . . . .
N006 N 0.2235(2) 0.40012(19) 0.47440(12) 0.0219(5) Uani 1 1 d . . . . .
N007 N 0.4369(2) 0.1537(2) 0.29377(13) 0.0235(5) Uani 1 1 d . . . . .
N008 N 0.2601(2) 0.1765(2) 0.24071(13) 0.0239(5) Uani 1 1 d . . . . .
C009 C 0.5454(3) 0.1449(2) 0.34172(15) 0.0215(6) Uani 1 1 d . . . . .
C00A C 0.1326(3) 0.1971(2) 0.21757(15) 0.0208(6) Uani 1 1 d . . . . .
C00B C 0.5538(3) 0.0619(2) 0.38597(16) 0.0244(6) Uani 1 1 d . . . . .
C00C C 0.0892(3) 0.4433(2) 0.56156(15) 0.0244(6) Uani 1 1 d . . . . .
H00C H 0.020128 0.426393 0.586213 0.029 Uiso 1 1 calc R U . . .
C00D C 0.6414(3) 0.2138(2) 0.33506(16) 0.0231(6) Uani 1 1 d . . . . .
C00E C 0.1257(3) 0.3796(2) 0.51018(15) 0.0226(6) Uani 1 1 d . . . . .
H00E H 0.079931 0.319016 0.499760 0.027 Uiso 1 1 calc R U . . .
C00F C 0.0429(3) 0.1281(2) 0.23462(15) 0.0245(6) Uani 1 1 d . . . . .
C00G C 0.1082(3) 0.2785(2) 0.17257(16) 0.0247(6) Uani 1 1 d . . . . .
C00H C 0.3254(3) 0.1981(2) 0.30147(15) 0.0193(5) Uani 1 1 d . . . . .
C00I C 0.1550(3) 0.5320(2) 0.57639(16) 0.0267(6) Uani 1 1 d . . . . .
H00I H 0.131035 0.577455 0.610966 0.032 Uiso 1 1 calc R U . . .
C00J C 0.6621(3) 0.0511(2) 0.42814(16) 0.0265(6) Uani 1 1 d . . . . .
H00J H 0.668641 -0.002851 0.460867 0.032 Uiso 1 1 calc R U . . .
C00K C 0.2560(3) 0.5536(2) 0.54030(17) 0.0301(7) Uani 1 1 d . . . . .
H00K H 0.302747 0.613861 0.549834 0.036 Uiso 1 1 calc R U . . .
C00L C -0.0122(3) 0.2911(2) 0.14567(17) 0.0285(7) Uani 1 1 d . . . . .
H00L H -0.031407 0.346938 0.115583 0.034 Uiso 1 1 calc R U . . .
C00M C -0.0765(3) 0.1441(3) 0.20589(16) 0.0275(6) Uani 1 1 d . . . . .
H00M H -0.139551 0.098434 0.217221 0.033 Uiso 1 1 calc R U . . .
C00N C -0.1060(3) 0.2247(3) 0.16116(17) 0.0297(7) Uani 1 1 d . . . . .
C00O C 0.7492(3) 0.1974(2) 0.37620(17) 0.0258(6) Uani 1 1 d . . . . .
H00O H 0.816923 0.241970 0.371967 0.031 Uiso 1 1 calc R U . . .
C00P C 0.7608(3) 0.1175(2) 0.42347(16) 0.0271(6) Uani 1 1 d . . . . .
C00Q C 0.2879(3) 0.4859(2) 0.48997(17) 0.0287(6) Uani 1 1 d . . . . .
H00Q H 0.357873 0.500567 0.465521 0.034 Uiso 1 1 calc R U . . .
C00R C 0.4529(3) -0.0165(2) 0.3878(2) 0.0341(7) Uani 1 1 d . . . . .
H00D H 0.376077 0.017514 0.397365 0.051 Uiso 1 1 calc R U . . .
H00F H 0.474936 -0.066704 0.423974 0.051 Uiso 1 1 calc R U . . .
H00G H 0.442187 -0.051261 0.343153 0.051 Uiso 1 1 calc R U . . .
C00S C 0.6298(3) 0.3047(3) 0.28782(18) 0.0324(7) Uani 1 1 d . . . . .
H00H H 0.711892 0.327752 0.277532 0.049 Uiso 1 1 calc R U . . .
H00N H 0.587465 0.360153 0.310211 0.049 Uiso 1 1 calc R U . . .
H00P H 0.582655 0.285558 0.244935 0.049 Uiso 1 1 calc R U . . .
C00T C 0.2071(4) 0.3507(3) 0.15267(19) 0.0397(8) Uani 1 1 d . . . . .
H00R H 0.262119 0.314816 0.123324 0.060 Uiso 1 1 calc R U . . .
H00S H 0.254102 0.375261 0.194276 0.060 Uiso 1 1 calc R U . . .
H00T H 0.169262 0.408918 0.127467 0.060 Uiso 1 1 calc R U . . .
C00U C 0.3296(3) 0.1223(3) 0.19701(18) 0.0370(8) Uani 1 1 d . . . . .
H00U H 0.303735 0.099488 0.151907 0.044 Uiso 1 1 calc R U . . .
C00V C 0.0719(4) 0.0387(3) 0.28153(18) 0.0362(8) Uani 1 1 d . . . . .
H00V H 0.002706 -0.009241 0.278303 0.054 Uiso 1 1 calc R U . . .
H00W H 0.086137 0.062924 0.329079 0.054 Uiso 1 1 calc R U . . .
H00X H 0.145823 0.004038 0.267795 0.054 Uiso 1 1 calc R U . . .
C00W C 0.8793(3) 0.1002(3) 0.4666(2) 0.0410(8) Uani 1 1 d . . . . .
H00Y H 0.938200 0.065791 0.438866 0.062 Uiso 1 1 calc R U . . .
H00Z H 0.863808 0.057515 0.506341 0.062 Uiso 1 1 calc R U . . .
H010 H 0.913158 0.166177 0.482639 0.062 Uiso 1 1 calc R U . . .
C00X C 0.4404(3) 0.1078(3) 0.23003(18) 0.0368(8) Uani 1 1 d . . . . .
H011 H 0.508040 0.072769 0.212996 0.044 Uiso 1 1 calc R U . . .
C00Y C -0.2342(3) 0.2375(4) 0.1277(2) 0.0448(9) Uani 1 1 d . . . . .
H012 H -0.234747 0.220995 0.078618 0.067 Uiso 1 1 calc R U . . .
H013 H -0.261073 0.308332 0.133123 0.067 Uiso 1 1 calc R U . . .
H014 H -0.290269 0.191380 0.149680 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo01 C00H 2.228(3) . ?
Mo01 N006 2.260(2) . ?
Mo01 Cl05 2.3020(10) . ?
Mo01 Cl03 2.3426(7) . ?
Mo01 Cl02 2.3522(7) . ?
Mo01 Cl04 2.3611(8) . ?
N006 C00E 1.346(4) . ?
N006 C00Q 1.346(4) . ?
N007 C00H 1.366(4) . ?
N007 C00X 1.382(4) . ?
N007 C009 1.457(4) . ?
N008 C00H 1.364(4) . ?
N008 C00U 1.379(4) . ?
N008 C00A 1.454(4) . ?
C009 C00B 1.385(4) . ?
C009 C00D 1.394(4) . ?
C00A C00F 1.390(4) . ?
C00A C00G 1.392(4) . ?
C00B C00J 1.394(4) . ?
C00B C00R 1.507(4) . ?
C00C C00I 1.383(5) . ?
C00C C00E 1.384(4) . ?
C00C H00C 0.9500 . ?
C00D C00O 1.389(4) . ?
C00D C00S 1.503(4) . ?
C00E H00E 0.9500 . ?
C00F C00M 1.394(4) . ?
C00F C00V 1.503(4) . ?
C00G C00L 1.387(5) . ?
C00G C00T 1.507(5) . ?
C00I C00K 1.381(5) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.392(5) . ?
C00J H00J 0.9500 . ?
C00K C00Q 1.385(4) . ?
C00K H00K 0.9500 . ?
C00L C00N 1.392(5) . ?
C00L H00L 0.9500 . ?
C00M C00N 1.390(5) . ?
C00M H00M 0.9500 . ?
C00N C00Y 1.508(5) . ?
C00O C00P 1.392(5) . ?
C00O H00O 0.9500 . ?
C00P C00W 1.505(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00D 0.9800 . ?
C00R H00F 0.9800 . ?
C00R H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00N 0.9800 . ?
C00S H00P 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U C00X 1.339(5) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00X H011 0.9500 . ?
C00Y H012 0.9800 . ?
C00Y H013 0.9800 . ?
C00Y H014 0.9800 . ?

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
C00H Mo01 N006 177.77(9) . . ?
C00H Mo01 Cl05 98.25(8) . . ?
N006 Mo01 Cl05 82.95(7) . . ?
C00H Mo01 Cl03 91.53(7) . . ?
N006 Mo01 Cl03 90.35(6) . . ?
Cl05 Mo01 Cl03 89.84(3) . . ?
C00H Mo01 Cl02 94.84(8) . . ?
N006 Mo01 Cl02 83.98(7) . . ?
Cl05 Mo01 Cl02 166.91(3) . . ?
Cl03 Mo01 Cl02 89.46(3) . . ?
C00H Mo01 Cl04 88.26(7) . . ?
N006 Mo01 Cl04 89.82(7) . . ?
Cl05 Mo01 Cl04 92.49(4) . . ?
Cl03 Mo01 Cl04 177.67(3) . . ?
Cl02 Mo01 Cl04 88.24(3) . . ?
C00E N006 C00Q 118.1(3) . . ?
C00E N006 Mo01 121.11(19) . . ?
C00Q N006 Mo01 120.8(2) . . ?
C00H N007 C00X 111.7(2) . . ?
C00H N007 C009 130.6(2) . . ?
C00X N007 C009 117.7(2) . . ?
C00H N008 C00U 111.5(2) . . ?
C00H N008 C00A 131.0(2) . . ?
C00U N008 C00A 117.5(3) . . ?
C00B C009 C00D 123.3(3) . . ?
C00B C009 N007 118.2(3) . . ?
C00D C009 N007 118.0(3) . . ?
C00F C00A C00G 122.8(3) . . ?
C00F C00A N008 118.7(3) . . ?
C00G C00A N008 118.0(3) . . ?
C009 C00B C00J 117.3(3) . . ?
C009 C00B C00R 122.3(3) . . ?
C00J C00B C00R 120.4(3) . . ?
C00I C00C C00E 118.8(3) . . ?
C00I C00C H00C 120.6 . . ?
C00E C00C H00C 120.6 . . ?
C00O C00D C009 117.1(3) . . ?
C00O C00D C00S 120.2(3) . . ?
C009 C00D C00S 122.7(3) . . ?
N006 C00E C00C 122.5(3) . . ?
N006 C00E H00E 118.7 . . ?
C00C C00E H00E 118.7 . . ?
C00A C00F C00M 117.4(3) . . ?
C00A C00F C00V 122.1(3) . . ?
C00M C00F C00V 120.5(3) . . ?
C00L C00G C00A 117.3(3) . . ?
C00L C00G C00T 120.4(3) . . ?
C00A C00G C00T 122.3(3) . . ?
N008 C00H N007 103.2(2) . . ?
N008 C00H Mo01 129.8(2) . . ?
N007 C00H Mo01 126.7(2) . . ?
C00K C00I C00C 119.2(3) . . ?
C00K C00I H00I 120.4 . . ?
C00C C00I H00I 120.4 . . ?
C00P C00J C00B 121.6(3) . . ?
C00P C00J H00J 119.2 . . ?
C00B C00J H00J 119.2 . . ?
C00I C00K C00Q 118.9(3) . . ?
C00I C00K H00K 120.5 . . ?
C00Q C00K H00K 120.5 . . ?
C00G C00L C00N 122.4(3) . . ?
C00G C00L H00L 118.8 . . ?
C00N C00L H00L 118.8 . . ?
C00N C00M C00F 122.0(3) . . ?
C00N C00M H00M 119.0 . . ?
C00F C00M H00M 119.0 . . ?
C00M C00N C00L 118.0(3) . . ?
C00M C00N C00Y 121.2(3) . . ?
C00L C00N C00Y 120.7(3) . . ?
C00D C00O C00P 121.8(3) . . ?
C00D C00O H00O 119.1 . . ?
C00P C00O H00O 119.1 . . ?
C00J C00P C00O 118.7(3) . . ?
C00J C00P C00W 120.5(3) . . ?
C00O C00P C00W 120.8(3) . . ?
N006 C00Q C00K 122.5(3) . . ?
N006 C00Q H00Q 118.8 . . ?
C00K C00Q H00Q 118.8 . . ?
C00B C00R H00D 109.5 . . ?
C00B C00R H00F 109.5 . . ?
H00D C00R H00F 109.5 . . ?
C00B C00R H00G 109.5 . . ?
H00D C00R H00G 109.5 . . ?
H00F C00R H00G 109.5 . . ?
C00D C00S H00H 109.5 . . ?
C00D C00S H00N 109.5 . . ?
H00H C00S H00N 109.5 . . ?
C00D C00S H00P 109.5 . . ?
H00H C00S H00P 109.5 . . ?
H00N C00S H00P 109.5 . . ?
C00G C00T H00R 109.5 . . ?
C00G C00T H00S 109.5 . . ?
H00R C00T H00S 109.5 . . ?
C00G C00T H00T 109.5 . . ?
H00R C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C00X C00U N008 107.2(3) . . ?
C00X C00U H00U 126.4 . . ?
N008 C00U H00U 126.4 . . ?
C00F C00V H00V 109.5 . . ?
C00F C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00F C00V H00X 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00P C00W H00Y 109.5 . . ?
C00P C00W H00Z 109.5 . . ?
H00Y C00W H00Z 109.5 . . ?
C00P C00W H010 109.5 . . ?
H00Y C00W H010 109.5 . . ?
H00Z C00W H010 109.5 . . ?
C00U C00X N007 106.5(3) . . ?
C00U C00X H011 126.8 . . ?
N007 C00X H011 126.8 . . ?
C00N C00Y H012 109.5 . . ?
C00N C00Y H013 109.5 . . ?
H012 C00Y H013 109.5 . . ?
C00N C00Y H014 109.5 . . ?
H012 C00Y H014 109.5 . . ?
H013 C00Y H014 109.5 . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.098



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_23
_database_code_depnum_ccdc_archive 'CCDC 2214158'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H34 Cl4 N4 W), C7 H8'
_chemical_formula_sum            'C63 H76 Cl8 N8 W2'
_chemical_formula_weight         1596.61

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'
N N 0.0311 0.0180 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.70700(10)
_cell_length_b                   13.89840(10)
_cell_length_c                   20.9439(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.6420(10)
_cell_angle_gamma                90
_cell_volume                     3297.08(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23600
_cell_measurement_theta_min      3.8950
_cell_measurement_theta_max      76.5640

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    9.682
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38491
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.857
_diffrn_reflns_theta_max         77.653
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6978
_reflns_number_gt                6442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
; Due to disorder on a mirror plane, the solvent molecule toluene was refined as Part -1.
 The ADPs were restrained to the same value using SIMU and RIGU as rigid-body restraints. Further, the geometry was fixed using 
 AFIX 66 command. The APDs of the disordered DMAP group were restrained to to the same value using
 SIMU and RIGU as rigid-body restraints
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+6.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6978
_refine_ls_number_parameters     439
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
W001 W 0.70040(2) 0.78952(2) 0.35935(2) 0.02691(7) Uani 1 1 d D . . . .
Cl02 Cl 0.51878(8) 0.71181(5) 0.33526(4) 0.03125(18) Uani 1 1 d . . . . .
Cl03 Cl 0.71552(8) 0.76673(6) 0.25031(5) 0.03403(18) Uani 1 1 d . . . . .
Cl04 Cl 0.89892(8) 0.83798(6) 0.39162(6) 0.0476(3) Uani 1 1 d . . . . .
Cl05 Cl 0.69332(12) 0.80965(7) 0.46966(4) 0.0487(3) Uani 1 1 d . . . . .
N006 N 0.5111(3) 0.9662(2) 0.31949(15) 0.0280(6) Uani 1 1 d . . . . .
N007 N 0.6857(3) 1.0212(2) 0.33124(16) 0.0304(6) Uani 1 1 d . . . . .
C8 C 0.8107(3) 1.0379(2) 0.34005(19) 0.0288(7) Uani 1 1 d . . . . .
C00A C 0.8773(3) 1.0648(2) 0.40302(19) 0.0287(7) Uani 1 1 d . . . . .
C00B C 0.3505(3) 0.8782(3) 0.24681(19) 0.0309(7) Uani 1 1 d . . . . .
C00C C 0.6267(3) 0.9369(2) 0.33435(16) 0.0248(6) Uani 1 1 d . . . . .
C00D C 0.4031(3) 0.9111(2) 0.30988(18) 0.0264(6) Uani 1 1 d . . . . .
C00E C 0.9786(3) 1.0524(3) 0.2960(2) 0.0340(8) Uani 1 1 d . . . . .
H00E H 1.013789 1.046641 0.259926 0.041 Uiso 1 1 calc R U . . .
C00F C 0.9963(3) 1.0861(2) 0.41003(19) 0.0315(7) Uani 1 1 d . . . . .
H00F H 1.043349 1.105479 0.451979 0.038 Uiso 1 1 calc R U . . .
C00G C 0.8580(3) 1.0331(3) 0.2859(2) 0.0339(8) Uani 1 1 d . . . . .
C00H C 0.8233(4) 1.0681(3) 0.4609(2) 0.0358(8) Uani 1 1 d . . . . .
H00A H 0.883186 1.087872 0.500425 0.054 Uiso 1 1 calc R U . . .
H00B H 0.793387 1.004143 0.467916 0.054 Uiso 1 1 calc R U . . .
H00C H 0.758035 1.114395 0.451957 0.054 Uiso 1 1 calc R U . . .
C00I C 0.6096(3) 1.0984(3) 0.3146(2) 0.0398(9) Uani 1 1 d . . . . .
H00I H 0.630923 1.163294 0.309217 0.048 Uiso 1 1 calc R U . . .
C00J C 1.0480(3) 1.0798(2) 0.3572(2) 0.0333(8) Uani 1 1 d . . . . .
C00K C 0.3525(4) 0.9013(3) 0.3628(2) 0.0376(8) Uani 1 1 d . . . . .
C00L C 0.2437(4) 0.8559(3) 0.3503(3) 0.0506(12) Uani 1 1 d . . . . .
H00X H 0.206885 0.847622 0.385537 0.061 Uiso 1 1 calc R U . . .
C00M C 0.5003(3) 1.0643(3) 0.3074(2) 0.0374(9) Uani 1 1 d . . . . .
H00M H 0.428995 1.100275 0.296264 0.045 Uiso 1 1 calc R U . . .
C00N C 0.4108(4) 0.8898(3) 0.1917(2) 0.0431(9) Uani 1 1 d . . . . .
H00D H 0.359211 0.865347 0.150529 0.065 Uiso 1 1 calc R U . . .
H00G H 0.485026 0.853645 0.202194 0.065 Uiso 1 1 calc R U . . .
H00H H 0.427280 0.958115 0.186483 0.065 Uiso 1 1 calc R U . . .
C00O C 1.1757(3) 1.1070(3) 0.3649(2) 0.0410(9) Uani 1 1 d . . . . .
H00J H 1.222245 1.087734 0.408815 0.061 Uiso 1 1 calc R U . . .
H00K H 1.181742 1.176788 0.359891 0.061 Uiso 1 1 calc R U . . .
H00L H 1.205859 1.074205 0.331138 0.061 Uiso 1 1 calc R U . . .
C00P C 0.2412(3) 0.8335(3) 0.2372(3) 0.0439(10) Uani 1 1 d . . . . .
H1 H 0.208(6) 0.810(4) 0.195(3) 0.061(16) Uiso 1 1 d . . . . .
C00R C 0.4121(5) 0.9384(4) 0.4306(2) 0.0540(12) Uani 1 1 d . . . . .
H00N H 0.356991 0.934933 0.458846 0.081 Uiso 1 1 calc R U . . .
H00O H 0.436229 1.005393 0.427428 0.081 Uiso 1 1 calc R U . . .
H00P H 0.481795 0.899052 0.449724 0.081 Uiso 1 1 calc R U . . .
C00S C 0.7829(4) 1.0118(3) 0.2176(2) 0.0435(9) Uani 1 1 d . . . . .
H00Q H 0.832866 1.009573 0.186529 0.065 Uiso 1 1 calc R U . . .
H00R H 0.723326 1.062426 0.204202 0.065 Uiso 1 1 calc R U . . .
H00S H 0.743499 0.949597 0.217703 0.065 Uiso 1 1 calc R U . . .
C1_1 C 0.5174(9) 0.4343(4) 0.4932(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
C2_1 C 0.5772(9) 0.4796(6) 0.5518(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H2_1 H 0.630088 0.443915 0.585332 0.114 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5590(10) 0.5777(6) 0.5611(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H3_1 H 0.599600 0.608470 0.600861 0.114 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.4811(10) 0.6303(4) 0.5117(6) 0.0949(17) Uiso 0.5 1 d G U P A -1
H4_1 H 0.468769 0.696855 0.518010 0.114 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.4213(10) 0.5850(6) 0.4531(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H5_1 H 0.368430 0.620689 0.419627 0.114 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.4395(9) 0.4869(6) 0.4439(4) 0.0949(17) Uiso 0.5 1 d G U P A -1
H6_1 H 0.398915 0.456133 0.404102 0.114 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.5371(12) 0.3278(5) 0.4832(6) 0.0949(17) Uiso 0.5 1 d G U P A -1
H7A_1 H 0.610194 0.319351 0.469094 0.142 Uiso 0.5 1 calc R U P A -1
H7B_1 H 0.470485 0.302187 0.449262 0.142 Uiso 0.5 1 calc R U P A -1
H7C_1 H 0.543420 0.293322 0.524745 0.142 Uiso 0.5 1 calc R U P A -1
N1_33 N 0.7829(10) 0.6448(4) 0.3792(5) 0.0253(18) Uani 0.553(16) 1 d D U P B 1
C2_33 C 0.8700(8) 0.6108(7) 0.3526(5) 0.0261(17) Uani 0.553(16) 1 d . U P B 1
H2_33 H 0.891971 0.649413 0.320207 0.031 Uiso 0.553(16) 1 calc R U P B 1
C3_33 C 0.9279(7) 0.5255(6) 0.3690(5) 0.0291(16) Uani 0.553(16) 1 d . U P B 1
H3_33 H 0.987642 0.506588 0.348143 0.035 Uiso 0.553(16) 1 calc R U P B 1
C4_33 C 0.8987(8) 0.4651(6) 0.4173(4) 0.0276(16) Uani 0.553(16) 1 d . U P B 1
C5_33 C 0.8073(11) 0.4981(6) 0.4443(4) 0.0300(17) Uani 0.553(16) 1 d . U P B 1
H5_33 H 0.782600 0.460857 0.476398 0.036 Uiso 0.553(16) 1 calc R U P B 1
C6_33 C 0.7539(9) 0.5852(7) 0.4235(4) 0.0277(17) Uani 0.553(16) 1 d . U P B 1
H6_33 H 0.691432 0.604890 0.442027 0.033 Uiso 0.553(16) 1 calc R U P B 1
N7_33 N 0.9573(9) 0.3814(5) 0.4365(4) 0.0364(18) Uani 0.553(16) 1 d . U P B 1
C8_33 C 1.0576(9) 0.3529(6) 0.4104(5) 0.043(2) Uani 0.553(16) 1 d . U P B 1
H8A_33 H 1.095041 0.295447 0.433706 0.064 Uiso 0.553(16) 1 calc R U P B 1
H8B_33 H 1.115164 0.405522 0.416943 0.064 Uiso 0.553(16) 1 calc R U P B 1
H8C_33 H 1.029504 0.338850 0.363186 0.064 Uiso 0.553(16) 1 calc R U P B 1
C9_33 C 0.9232(12) 0.3208(6) 0.4845(4) 0.047(2) Uani 0.553(16) 1 d . U P B 1
H9A_33 H 0.978187 0.266600 0.495593 0.071 Uiso 0.553(16) 1 calc R U P B 1
H9B_33 H 0.843084 0.296343 0.465997 0.071 Uiso 0.553(16) 1 calc R U P B 1
H9C_33 H 0.925024 0.358203 0.524369 0.071 Uiso 0.553(16) 1 calc R U P B 1
N1_43 N 0.7655(12) 0.6426(5) 0.3914(7) 0.027(2) Uani 0.447(16) 1 d D U P B 2
C2_43 C 0.8558(12) 0.6079(9) 0.3717(7) 0.032(2) Uani 0.447(16) 1 d . U P B 2
H2_43 H 0.886259 0.645355 0.341877 0.038 Uiso 0.447(16) 1 calc R U P B 2
C3_43 C 0.8652(11) 0.4637(7) 0.4365(7) 0.034(2) Uani 0.447(16) 1 d . U P B 2
C4_43 C 0.9095(10) 0.5191(8) 0.3921(7) 0.034(2) Uani 0.447(16) 1 d . U P B 2
H4_43 H 0.974058 0.497079 0.376227 0.041 Uiso 0.447(16) 1 calc R U P B 2
C5_43 C 0.7663(11) 0.4992(7) 0.4546(6) 0.032(2) Uani 0.447(16) 1 d . U P B 2
H5_43 H 0.730674 0.462079 0.482425 0.038 Uiso 0.447(16) 1 calc R U P B 2
C6_43 C 0.7202(11) 0.5877(9) 0.4323(7) 0.029(2) Uani 0.447(16) 1 d . U P B 2
H6_43 H 0.654122 0.611092 0.446254 0.035 Uiso 0.447(16) 1 calc R U P B 2
N7_43 N 0.9177(9) 0.3781(6) 0.4596(7) 0.041(2) Uani 0.447(16) 1 d . U P B 2
C8_43 C 1.0225(11) 0.3433(8) 0.4405(8) 0.048(3) Uani 0.447(16) 1 d . U P B 2
H8A_43 H 1.055928 0.288282 0.468237 0.072 Uiso 0.447(16) 1 calc R U P B 2
H8B_43 H 1.081265 0.394930 0.446475 0.072 Uiso 0.447(16) 1 calc R U P B 2
H8C_43 H 1.000354 0.323457 0.394125 0.072 Uiso 0.447(16) 1 calc R U P B 2
C9_43 C 0.8687(11) 0.3222(7) 0.5052(8) 0.049(3) Uani 0.447(16) 1 d . U P B 2
H9A_43 H 0.914248 0.262831 0.516949 0.073 Uiso 0.447(16) 1 calc R U P B 2
H9B_43 H 0.786198 0.306206 0.484219 0.073 Uiso 0.447(16) 1 calc R U P B 2
H9C_43 H 0.872567 0.360090 0.545189 0.073 Uiso 0.447(16) 1 calc R U P B 2
C1_55 C 0.1867(4) 0.8220(3) 0.2879(3) 0.0560(14) Uani 1 1 d . . . . .
C2_55 C 0.0652(5) 0.7766(4) 0.2766(5) 0.093(3) Uani 1 1 d . . . . .
H2A_55 H 0.044337 0.745422 0.233185 0.139 Uiso 1 1 calc R U . . .
H2B_55 H 0.006920 0.826521 0.278224 0.139 Uiso 1 1 calc R U . . .
H2C_55 H 0.065994 0.728571 0.310920 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 N1_43 2.223(4) . ?
W001 N1_33 2.224(4) . ?
W001 C00C 2.232(3) . ?
W001 Cl02 2.3237(9) . ?
W001 Cl04 2.3489(9) . ?
W001 Cl05 2.3495(10) . ?
W001 Cl03 2.3562(9) . ?
N006 C00C 1.372(4) . ?
N006 C00M 1.387(5) . ?
N006 C00D 1.447(4) . ?
N007 C00C 1.370(4) . ?
N007 C00I 1.382(5) . ?
N007 C8 1.447(4) . ?
C8 C00G 1.384(6) . ?
C8 C00A 1.403(5) . ?
C00A C00F 1.396(5) . ?
C00A C00H 1.502(5) . ?
C00B C00D 1.386(5) . ?
C00B C00P 1.391(5) . ?
C00B C00N 1.506(5) . ?
C00D C00K 1.389(5) . ?
C00E C00J 1.386(5) . ?
C00E C00G 1.400(5) . ?
C00E H00E 0.9500 . ?
C00F C00J 1.392(6) . ?
C00F H00F 0.9500 . ?
C00G C00S 1.507(6) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00I C00M 1.338(5) . ?
C00I H00I 0.9500 . ?
C00J C00O 1.510(5) . ?
C00K C00L 1.386(6) . ?
C00K C00R 1.506(7) . ?
C00L C1_55 1.391(8) . ?
C00L H00X 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00D 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00O H00J 0.9800 . ?
C00O H00K 0.9800 . ?
C00O H00L 0.9800 . ?
C00P C1_55 1.379(7) . ?
C00P H1 0.92(6) . ?
C00R H00N 0.9800 . ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?
C00S H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C1_1 C2_1 1.3999 . ?
C1_1 C6_1 1.4000 . ?
C1_1 C7_1 1.5200 . ?
C2_1 C3_1 1.4000 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3999 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4000 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4000 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
N1_33 C6_33 1.349(10) . ?
N1_33 C2_33 1.364(10) . ?
C2_33 C3_33 1.366(11) . ?
C2_33 H2_33 0.9500 . ?
C3_33 C4_33 1.421(11) . ?
C3_33 H3_33 0.9500 . ?
C4_33 N7_33 1.359(10) . ?
C4_33 C5_33 1.408(11) . ?
C5_33 C6_33 1.382(12) . ?
C5_33 H5_33 0.9500 . ?
C6_33 H6_33 0.9500 . ?
N7_33 C9_33 1.443(11) . ?
N7_33 C8_33 1.469(12) . ?
C8_33 H8A_33 0.9800 . ?
C8_33 H8B_33 0.9800 . ?
C8_33 H8C_33 0.9800 . ?
C9_33 H9A_33 0.9800 . ?
C9_33 H9B_33 0.9800 . ?
C9_33 H9C_33 0.9800 . ?
N1_43 C2_43 1.320(14) . ?
N1_43 C6_43 1.352(14) . ?
C2_43 C4_43 1.401(16) . ?
C2_43 H2_43 0.9500 . ?
C3_43 N7_43 1.369(13) . ?
C3_43 C5_43 1.396(15) . ?
C3_43 C4_43 1.405(16) . ?
C4_43 H4_43 0.9500 . ?
C5_43 C6_43 1.377(14) . ?
C5_43 H5_43 0.9500 . ?
C6_43 H6_43 0.9500 . ?
N7_43 C9_43 1.458(16) . ?
N7_43 C8_43 1.464(16) . ?
C8_43 H8A_43 0.9800 . ?
C8_43 H8B_43 0.9800 . ?
C8_43 H8C_43 0.9800 . ?
C9_43 H9A_43 0.9800 . ?
C9_43 H9B_43 0.9800 . ?
C9_43 H9C_43 0.9800 . ?
C1_55 C2_55 1.519(6) . ?
C2_55 H2A_55 0.9800 . ?
C2_55 H2B_55 0.9800 . ?
C2_55 H2C_55 0.9800 . ?

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
N1_43 W001 C00C 174.9(4) . . ?
N1_33 W001 C00C 175.6(3) . . ?
N1_43 W001 Cl02 82.2(4) . . ?
N1_33 W001 Cl02 87.2(3) . . ?
C00C W001 Cl02 95.59(9) . . ?
N1_43 W001 Cl04 86.4(4) . . ?
N1_33 W001 Cl04 81.6(3) . . ?
C00C W001 Cl04 95.73(9) . . ?
Cl02 W001 Cl04 168.58(3) . . ?
N1_43 W001 Cl05 84.7(4) . . ?
N1_33 W001 Cl05 92.6(2) . . ?
C00C W001 Cl05 90.79(9) . . ?
Cl02 W001 Cl05 90.63(4) . . ?
Cl04 W001 Cl05 87.78(5) . . ?
N1_43 W001 Cl03 93.7(4) . . ?
N1_33 W001 Cl03 85.7(2) . . ?
C00C W001 Cl03 90.87(9) . . ?
Cl02 W001 Cl03 90.91(3) . . ?
Cl04 W001 Cl03 90.35(4) . . ?
Cl05 W001 Cl03 177.61(4) . . ?
C00C N006 C00M 111.9(3) . . ?
C00C N006 C00D 130.6(3) . . ?
C00M N006 C00D 117.3(3) . . ?
C00C N007 C00I 112.1(3) . . ?
C00C N007 C8 129.5(3) . . ?
C00I N007 C8 118.3(3) . . ?
C00G C8 C00A 122.8(3) . . ?
C00G C8 N007 119.3(3) . . ?
C00A C8 N007 117.8(3) . . ?
C00F C00A C8 117.3(3) . . ?
C00F C00A C00H 121.4(3) . . ?
C8 C00A C00H 121.3(3) . . ?
C00D C00B C00P 117.1(4) . . ?
C00D C00B C00N 120.9(3) . . ?
C00P C00B C00N 122.0(4) . . ?
N007 C00C N006 102.4(3) . . ?
N007 C00C W001 128.8(2) . . ?
N006 C00C W001 128.7(2) . . ?
C00B C00D C00K 123.5(3) . . ?
C00B C00D N006 118.0(3) . . ?
C00K C00D N006 118.3(3) . . ?
C00J C00E C00G 121.7(4) . . ?
C00J C00E H00E 119.2 . . ?
C00G C00E H00E 119.2 . . ?
C00J C00F C00A 121.7(3) . . ?
C00J C00F H00F 119.1 . . ?
C00A C00F H00F 119.1 . . ?
C8 C00G C00E 117.7(4) . . ?
C8 C00G C00S 121.9(3) . . ?
C00E C00G C00S 120.3(4) . . ?
C00A C00H H00A 109.5 . . ?
C00A C00H H00B 109.5 . . ?
H00A C00H H00B 109.5 . . ?
C00A C00H H00C 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00M C00I N007 106.9(3) . . ?
C00M C00I H00I 126.6 . . ?
N007 C00I H00I 126.6 . . ?
C00E C00J C00F 118.8(3) . . ?
C00E C00J C00O 120.1(4) . . ?
C00F C00J C00O 121.0(4) . . ?
C00L C00K C00D 116.8(4) . . ?
C00L C00K C00R 121.2(4) . . ?
C00D C00K C00R 122.0(4) . . ?
C00K C00L C1_55 122.0(4) . . ?
C00K C00L H00X 119.0 . . ?
C1_55 C00L H00X 119.0 . . ?
C00I C00M N006 106.7(3) . . ?
C00I C00M H00M 126.6 . . ?
N006 C00M H00M 126.6 . . ?
C00B C00N H00D 109.5 . . ?
C00B C00N H00G 109.5 . . ?
H00D C00N H00G 109.5 . . ?
C00B C00N H00H 109.5 . . ?
H00D C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00J C00O H00J 109.5 . . ?
C00J C00O H00K 109.5 . . ?
H00J C00O H00K 109.5 . . ?
C00J C00O H00L 109.5 . . ?
H00J C00O H00L 109.5 . . ?
H00K C00O H00L 109.5 . . ?
C1_55 C00P C00B 121.9(4) . . ?
C1_55 C00P H1 122(4) . . ?
C00B C00P H1 116(4) . . ?
C00K C00R H00N 109.5 . . ?
C00K C00R H00O 109.5 . . ?
H00N C00R H00O 109.5 . . ?
C00K C00R H00P 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00O C00R H00P 109.5 . . ?
C00G C00S H00Q 109.5 . . ?
C00G C00S H00R 109.5 . . ?
H00Q C00S H00R 109.5 . . ?
C00G C00S H00S 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 C7_1 120.0 . . ?
C6_1 C1_1 C7_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_33 N1_33 C2_33 114.4(6) . . ?
C6_33 N1_33 W001 120.7(6) . . ?
C2_33 N1_33 W001 124.8(6) . . ?
N1_33 C2_33 C3_33 124.9(7) . . ?
N1_33 C2_33 H2_33 117.5 . . ?
C3_33 C2_33 H2_33 117.5 . . ?
C2_33 C3_33 C4_33 119.9(7) . . ?
C2_33 C3_33 H3_33 120.1 . . ?
C4_33 C3_33 H3_33 120.1 . . ?
N7_33 C4_33 C5_33 122.5(8) . . ?
N7_33 C4_33 C3_33 121.5(8) . . ?
C5_33 C4_33 C3_33 116.0(6) . . ?
C6_33 C5_33 C4_33 119.3(7) . . ?
C6_33 C5_33 H5_33 120.4 . . ?
C4_33 C5_33 H5_33 120.4 . . ?
N1_33 C6_33 C5_33 125.5(7) . . ?
N1_33 C6_33 H6_33 117.2 . . ?
C5_33 C6_33 H6_33 117.2 . . ?
C4_33 N7_33 C9_33 119.9(8) . . ?
C4_33 N7_33 C8_33 120.7(7) . . ?
C9_33 N7_33 C8_33 119.3(7) . . ?
N7_33 C8_33 H8A_33 109.5 . . ?
N7_33 C8_33 H8B_33 109.5 . . ?
H8A_33 C8_33 H8B_33 109.5 . . ?
N7_33 C8_33 H8C_33 109.5 . . ?
H8A_33 C8_33 H8C_33 109.5 . . ?
H8B_33 C8_33 H8C_33 109.5 . . ?
N7_33 C9_33 H9A_33 109.5 . . ?
N7_33 C9_33 H9B_33 109.5 . . ?
H9A_33 C9_33 H9B_33 109.5 . . ?
N7_33 C9_33 H9C_33 109.5 . . ?
H9A_33 C9_33 H9C_33 109.5 . . ?
H9B_33 C9_33 H9C_33 109.5 . . ?
C2_43 N1_43 C6_43 117.7(8) . . ?
C2_43 N1_43 W001 118.8(8) . . ?
C6_43 N1_43 W001 123.4(8) . . ?
N1_43 C2_43 C4_43 124.1(10) . . ?
N1_43 C2_43 H2_43 118.0 . . ?
C4_43 C2_43 H2_43 118.0 . . ?
N7_43 C3_43 C5_43 122.7(11) . . ?
N7_43 C3_43 C4_43 120.1(11) . . ?
C5_43 C3_43 C4_43 117.1(9) . . ?
C2_43 C4_43 C3_43 118.2(10) . . ?
C2_43 C4_43 H4_43 120.9 . . ?
C3_43 C4_43 H4_43 120.9 . . ?
C6_43 C5_43 C3_43 120.4(10) . . ?
C6_43 C5_43 H5_43 119.8 . . ?
C3_43 C5_43 H5_43 119.8 . . ?
N1_43 C6_43 C5_43 122.4(10) . . ?
N1_43 C6_43 H6_43 118.8 . . ?
C5_43 C6_43 H6_43 118.8 . . ?
C3_43 N7_43 C9_43 118.5(10) . . ?
C3_43 N7_43 C8_43 121.5(11) . . ?
C9_43 N7_43 C8_43 119.9(9) . . ?
N7_43 C8_43 H8A_43 109.5 . . ?
N7_43 C8_43 H8B_43 109.5 . . ?
H8A_43 C8_43 H8B_43 109.5 . . ?
N7_43 C8_43 H8C_43 109.5 . . ?
H8A_43 C8_43 H8C_43 109.5 . . ?
H8B_43 C8_43 H8C_43 109.5 . . ?
N7_43 C9_43 H9A_43 109.5 . . ?
N7_43 C9_43 H9B_43 109.5 . . ?
H9A_43 C9_43 H9B_43 109.5 . . ?
N7_43 C9_43 H9C_43 109.5 . . ?
H9A_43 C9_43 H9C_43 109.5 . . ?
H9B_43 C9_43 H9C_43 109.5 . . ?
C00P C1_55 C00L 118.6(4) . . ?
C00P C1_55 C2_55 121.6(6) . . ?
C00L C1_55 C2_55 119.7(5) . . ?
C1_55 C2_55 H2A_55 109.5 . . ?
C1_55 C2_55 H2B_55 109.5 . . ?
H2A_55 C2_55 H2B_55 109.5 . . ?
C1_55 C2_55 H2C_55 109.5 . . ?
H2A_55 C2_55 H2C_55 109.5 . . ?
H2B_55 C2_55 H2C_55 109.5 . . ?

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
C00C N007 C8 C00G 89.7(5) . . . . ?
C00I N007 C8 C00G -87.3(5) . . . . ?
C00C N007 C8 C00A -94.5(5) . . . . ?
C00I N007 C8 C00A 88.4(4) . . . . ?
C00G C8 C00A C00F -0.8(5) . . . . ?
N007 C8 C00A C00F -176.4(3) . . . . ?
C00G C8 C00A C00H -179.3(3) . . . . ?
N007 C8 C00A C00H 5.1(5) . . . . ?
C00I N007 C00C N006 -0.6(4) . . . . ?
C8 N007 C00C N006 -177.8(4) . . . . ?
C00I N007 C00C W001 -179.5(3) . . . . ?
C8 N007 C00C W001 3.3(6) . . . . ?
C00M N006 C00C N007 0.4(4) . . . . ?
C00D N006 C00C N007 175.0(4) . . . . ?
C00M N006 C00C W001 179.2(3) . . . . ?
C00D N006 C00C W001 -6.1(5) . . . . ?
C00P C00B C00D C00K 0.1(5) . . . . ?
C00N C00B C00D C00K -179.2(3) . . . . ?
C00P C00B C00D N006 -174.0(3) . . . . ?
C00N C00B C00D N006 6.7(5) . . . . ?
C00C N006 C00D C00B -89.0(5) . . . . ?
C00M N006 C00D C00B 85.4(4) . . . . ?
C00C N006 C00D C00K 96.6(4) . . . . ?
C00M N006 C00D C00K -88.9(4) . . . . ?
C8 C00A C00F C00J -0.9(5) . . . . ?
C00H C00A C00F C00J 177.6(3) . . . . ?
C00A C8 C00G C00E 2.6(5) . . . . ?
N007 C8 C00G C00E 178.2(3) . . . . ?
C00A C8 C00G C00S -175.0(3) . . . . ?
N007 C8 C00G C00S 0.6(5) . . . . ?
C00J C00E C00G C8 -2.9(5) . . . . ?
C00J C00E C00G C00S 174.8(4) . . . . ?
C00C N007 C00I C00M 0.6(5) . . . . ?
C8 N007 C00I C00M 178.2(4) . . . . ?
C00G C00E C00J C00F 1.3(5) . . . . ?
C00G C00E C00J C00O -175.5(4) . . . . ?
C00A C00F C00J C00E 0.6(5) . . . . ?
C00A C00F C00J C00O 177.5(3) . . . . ?
C00B C00D C00K C00L 0.1(6) . . . . ?
N006 C00D C00K C00L 174.2(3) . . . . ?
C00B C00D C00K C00R -179.7(4) . . . . ?
N006 C00D C00K C00R -5.7(5) . . . . ?
C00D C00K C00L C1_55 -0.5(6) . . . . ?
C00R C00K C00L C1_55 179.4(4) . . . . ?
N007 C00I C00M N006 -0.4(5) . . . . ?
C00C N006 C00M C00I 0.0(5) . . . . ?
C00D N006 C00M C00I -175.5(4) . . . . ?
C00D C00B C00P C1_55 0.0(6) . . . . ?
C00N C00B C00P C1_55 179.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C7_1 C1_1 C2_1 C3_1 180.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C7_1 C1_1 C6_1 C5_1 180.0 . . . . ?
C6_33 N1_33 C2_33 C3_33 -1.7(14) . . . . ?
W001 N1_33 C2_33 C3_33 174.0(7) . . . . ?
N1_33 C2_33 C3_33 C4_33 -0.2(13) . . . . ?
C2_33 C3_33 C4_33 N7_33 -177.6(7) . . . . ?
C2_33 C3_33 C4_33 C5_33 1.4(11) . . . . ?
N7_33 C4_33 C5_33 C6_33 178.3(7) . . . . ?
C3_33 C4_33 C5_33 C6_33 -0.8(11) . . . . ?
C2_33 N1_33 C6_33 C5_33 2.4(14) . . . . ?
W001 N1_33 C6_33 C5_33 -173.5(7) . . . . ?
C4_33 C5_33 C6_33 N1_33 -1.2(13) . . . . ?
C5_33 C4_33 N7_33 C9_33 2.5(11) . . . . ?
C3_33 C4_33 N7_33 C9_33 -178.4(7) . . . . ?
C5_33 C4_33 N7_33 C8_33 -175.7(7) . . . . ?
C3_33 C4_33 N7_33 C8_33 3.3(11) . . . . ?
C6_43 N1_43 C2_43 C4_43 -1.9(19) . . . . ?
W001 N1_43 C2_43 C4_43 175.6(9) . . . . ?
N1_43 C2_43 C4_43 C3_43 -0.4(17) . . . . ?
N7_43 C3_43 C4_43 C2_43 -177.7(10) . . . . ?
C5_43 C3_43 C4_43 C2_43 3.3(15) . . . . ?
N7_43 C3_43 C5_43 C6_43 177.1(10) . . . . ?
C4_43 C3_43 C5_43 C6_43 -3.9(15) . . . . ?
C2_43 N1_43 C6_43 C5_43 1.3(18) . . . . ?
W001 N1_43 C6_43 C5_43 -176.1(9) . . . . ?
C3_43 C5_43 C6_43 N1_43 1.6(17) . . . . ?
C5_43 C3_43 N7_43 C9_43 -0.5(15) . . . . ?
C4_43 C3_43 N7_43 C9_43 -179.5(10) . . . . ?
C5_43 C3_43 N7_43 C8_43 -179.1(10) . . . . ?
C4_43 C3_43 N7_43 C8_43 1.9(14) . . . . ?
C00B C00P C1_55 C00L -0.4(7) . . . . ?
C00B C00P C1_55 C2_55 177.6(4) . . . . ?
C00K C00L C1_55 C00P 0.6(7) . . . . ?
C00K C00L C1_55 C2_55 -177.4(5) . . . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.111



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2214155'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_vrf_PLAT601_compound_4          
;
PROBLEM: Unit cell contains solvent accessible voids of . 108Ang**3

RESPONSE: The solvent accessible void was localized, but no residual denisty
 suiting to a solvent molecule was observed.
The void has no influence on the structure of the main molecule.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Cl4 N4 W, C6 H6'
_chemical_formula_sum            'C60 H78 Cl4 N4 W'
_chemical_formula_weight         1180.91

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.1426(4)
_cell_length_b                   47.1426(4)
_cell_length_c                   13.96600(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     26880.0(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    85849
_cell_measurement_theta_min      1.9510
_cell_measurement_theta_max      29.8420

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             10944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.151
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            66303
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         29.683
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14821
_reflns_number_gt                13842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+63.9198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14821
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
W001 W 0.52395(2) 0.63209(2) 0.33583(2) 0.01352(3) Uani 1 1 d . . . . .
Cl02 Cl 0.52825(2) 0.67363(2) 0.23324(3) 0.02173(9) Uani 1 1 d . . . . .
Cl03 Cl 0.57255(2) 0.66939(2) 0.41536(3) 0.02227(9) Uani 1 1 d . . . . .
Cl04 Cl 0.51421(2) 0.59295(2) 0.45394(3) 0.02261(9) Uani 1 1 d . . . . .
Cl05 Cl 0.48163(2) 0.59272(2) 0.24083(3) 0.02171(9) Uani 1 1 d . . . . .
C00C C 0.52994(4) 0.69371(4) 0.51790(12) 0.0158(3) Uani 1 1 d . . . . .
C00D C 0.54204(4) 0.68537(4) 0.59842(13) 0.0190(3) Uani 1 1 d . . . . .
C00H C 0.54578(4) 0.72457(4) 0.47507(13) 0.0183(3) Uani 1 1 d . . . . .
C00K C 0.53043(5) 0.73372(4) 0.39364(13) 0.0206(4) Uani 1 1 d . . . . .
H00K H 0.513262 0.712960 0.363329 0.025 Uiso 1 1 calc R U . . .
C00V C 0.57196(5) 0.70960(5) 0.63497(14) 0.0235(4) Uani 1 1 d . . . . .
H00V H 0.580922 0.705016 0.689792 0.028 Uiso 1 1 calc R U . . .
C011 C 0.57596(5) 0.74767(5) 0.51403(15) 0.0238(4) Uani 1 1 d . . . . .
H011 H 0.587798 0.768823 0.485991 0.029 Uiso 1 1 calc R U . . .
C013 C 0.55516(5) 0.75435(5) 0.31558(15) 0.0271(4) Uani 1 1 d . . . . .
H01D H 0.543651 0.757971 0.262769 0.041 Uiso 1 1 calc R U . . .
H01E H 0.566123 0.742743 0.291682 0.041 Uiso 1 1 calc R U . . .
H01F H 0.571494 0.775497 0.342503 0.041 Uiso 1 1 calc R U . . .
C015 C 0.51342(5) 0.75160(5) 0.43479(15) 0.0278(4) Uani 1 1 d . . . . .
H01J H 0.503073 0.757106 0.382734 0.042 Uiso 1 1 calc R U . . .
H01K H 0.529641 0.771726 0.466866 0.042 Uiso 1 1 calc R U . . .
H01L H 0.496677 0.737360 0.481023 0.042 Uiso 1 1 calc R U . . .
C016 C 0.52359(5) 0.65159(5) 0.64327(13) 0.0248(4) Uani 1 1 d . . . . .
H016 H 0.509545 0.635901 0.592428 0.030 Uiso 1 1 calc R U . . .
C01B C 0.58885(5) 0.74023(5) 0.59266(15) 0.0264(4) Uani 1 1 d . . . . .
H01Q H 0.609427 0.756245 0.617859 0.032 Uiso 1 1 calc R U . . .
C01G C 0.50098(6) 0.65063(6) 0.72334(16) 0.0346(5) Uani 1 1 d . . . . .
H01Y H 0.488963 0.628463 0.750102 0.052 Uiso 1 1 calc R U . . .
H01Z H 0.485413 0.656678 0.697428 0.052 Uiso 1 1 calc R U . . .
H010 H 0.514084 0.666119 0.773800 0.052 Uiso 1 1 calc R U . . .
C01I C 0.54648(7) 0.63994(6) 0.68092(17) 0.0398(5) Uani 1 1 d . . . . .
H017 H 0.533597 0.616806 0.699154 0.060 Uiso 1 1 calc R U . . .
H019 H 0.558366 0.653001 0.736944 0.060 Uiso 1 1 calc R U . . .
H020 H 0.562150 0.642526 0.630806 0.060 Uiso 1 1 calc R U . . .
C1_1 C 0.43179(9) 0.66047(8) 0.8346(2) 0.0622(8) Uiso 1 1 d . . . . .
H1_1 H 0.453459 0.665081 0.847808 0.075 Uiso 1 1 calc R U . . .
C2_1 C 0.41516(8) 0.64068(8) 0.7579(2) 0.0613(8) Uiso 1 1 d . . . . .
H2_1 H 0.425860 0.632450 0.718628 0.074 Uiso 1 1 calc R U . . .
C3_1 C 0.38385(9) 0.63264(9) 0.7371(3) 0.0706(9) Uiso 1 1 d . . . . .
H3_1 H 0.373167 0.619773 0.682278 0.085 Uiso 1 1 calc R U . . .
C4_1 C 0.36810(16) 0.64315(15) 0.7952(4) 0.126(2) Uiso 1 1 d . . . . .
H4_1 H 0.345829 0.636803 0.783883 0.151 Uiso 1 1 calc R U . . .
C5_1 C 0.38577(17) 0.66434(17) 0.8755(5) 0.142(2) Uiso 1 1 d . . . . .
H5_1 H 0.375135 0.672000 0.917240 0.170 Uiso 1 1 calc R U . . .
C6_1 C 0.41820(12) 0.67325(11) 0.8906(3) 0.0888(12) Uiso 1 1 d . . . . .
H6_1 H 0.430533 0.688226 0.940015 0.107 Uiso 1 1 calc R U . . .
C1_2 C 0.55893(4) 0.62137(4) 0.24925(12) 0.0139(3) Uani 1 1 d . . . . .
N2_2 N 0.56678(3) 0.59728(3) 0.26295(10) 0.0155(3) Uani 1 1 d . . . . .
C3_2 C 0.58999(5) 0.59956(5) 0.19777(13) 0.0215(4) Uani 1 1 d . . . . .
H3_2 H 0.599099 0.585612 0.193782 0.026 Uiso 1 1 calc R U . . .
C4_2 C 0.59707(5) 0.62524(5) 0.14158(14) 0.0230(4) Uani 1 1 d . . . . .
H4_2 H 0.612170 0.632987 0.089842 0.028 Uiso 1 1 calc R U . . .
N5_2 N 0.57824(4) 0.63839(3) 0.17302(10) 0.0159(3) Uani 1 1 d . . . . .
C1_3 C 0.55617(5) 0.57179(5) 0.33458(13) 0.0201(4) Uani 1 1 d . . . . .
C2_3 C 0.57635(6) 0.57843(6) 0.41502(14) 0.0306(5) Uani 1 1 d . . . . .
C3_3 C 0.56798(8) 0.55269(8) 0.47799(18) 0.0497(8) Uani 1 1 d . . . . .
H02A_3 H 0.580813 0.556213 0.533882 0.060 Uiso 1 1 calc R U . . .
C4_3 C 0.54162(8) 0.52236(8) 0.4612(2) 0.0579(9) Uani 1 1 d . . . . .
H025_3 H 0.536420 0.505143 0.505489 0.070 Uiso 1 1 calc R U . . .
C5_3 C 0.52245(6) 0.51639(6) 0.3806(2) 0.0472(7) Uani 1 1 d . . . . .
H026_3 H 0.504309 0.495077 0.370262 0.057 Uiso 1 1 calc R U . . .
C6_3 C 0.52926(5) 0.54115(5) 0.31408(17) 0.0282(4) Uani 1 1 d . . . . .
C7_3 C 0.60667(7) 0.61171(7) 0.43183(18) 0.0424(6) Uani 1 1 d . . . . .
H021_3 H 0.605190 0.628024 0.389452 0.051 Uiso 1 1 calc R U . . .
C8_3 C 0.60976(10) 0.62352(11) 0.5356(2) 0.0811(13) Uani 1 1 d . . . . .
H02H_3 H 0.626485 0.646756 0.539305 0.122 Uiso 1 1 calc R U . . .
H02I_3 H 0.616099 0.610759 0.576670 0.122 Uiso 1 1 calc R U . . .
H02J_3 H 0.588678 0.620603 0.557100 0.122 Uiso 1 1 calc R U . . .
C9_3 C 0.63737(7) 0.61045(8) 0.4040(2) 0.0564(8) Uani 1 1 d . . . . .
H02B_3 H 0.656542 0.632484 0.408114 0.085 Uiso 1 1 calc R U . . .
H02C_3 H 0.635082 0.602301 0.338233 0.085 Uiso 1 1 calc R U . . .
H02D_3 H 0.640159 0.595763 0.447647 0.085 Uiso 1 1 calc R U . . .
C10_3 C 0.50888(5) 0.53467(5) 0.2243(2) 0.0383(6) Uani 1 1 d . . . . .
H01R_3 H 0.513729 0.556330 0.197666 0.046 Uiso 1 1 calc R U . . .
C11_3 C 0.47203(6) 0.51494(6) 0.2461(3) 0.0736(12) Uani 1 1 d . . . . .
H02E_3 H 0.459628 0.512604 0.187411 0.110 Uiso 1 1 calc R U . . .
H02F_3 H 0.466542 0.526416 0.294651 0.110 Uiso 1 1 calc R U . . .
H02G_3 H 0.466408 0.493198 0.269975 0.110 Uiso 1 1 calc R U . . .
C12_3 C 0.51857(8) 0.51751(8) 0.1482(3) 0.0676(10) Uani 1 1 d . . . . .
H027_3 H 0.505874 0.514450 0.089746 0.101 Uiso 1 1 calc R U . . .
H028_3 H 0.514042 0.496136 0.172471 0.101 Uiso 1 1 calc R U . . .
H029_3 H 0.541988 0.531010 0.134013 0.101 Uiso 1 1 calc R U . . .
C1_4 C 0.57981(4) 0.66510(4) 0.11756(12) 0.0166(3) Uani 1 1 d . . . . .
C2_4 C 0.55861(4) 0.65700(4) 0.03926(12) 0.0180(3) Uani 1 1 d . . . . .
C3_4 C 0.56305(5) 0.68253(5) -0.02068(13) 0.0216(4) Uani 1 1 d . . . . .
H3_4 H 0.549212 0.677920 -0.074803 0.026 Uiso 1 1 calc R U . . .
C4_4 C 0.58726(5) 0.71447(5) -0.00276(14) 0.0241(4) Uani 1 1 d . . . . .
H4_4 H 0.589787 0.731551 -0.044247 0.029 Uiso 1 1 calc R U . . .
C5_4 C 0.60786(5) 0.72166(5) 0.07549(14) 0.0228(4) Uani 1 1 d . . . . .
H5_4 H 0.624353 0.743701 0.087120 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.60473(4) 0.69702(4) 0.13744(13) 0.0182(3) Uani 1 1 d . . . . .
C7_4 C 0.53117(5) 0.62220(5) 0.02202(14) 0.0222(4) Uani 1 1 d . . . . .
H7_4 H 0.527425 0.609824 0.083267 0.027 Uiso 1 1 calc R U . . .
C8_4 C 0.49937(5) 0.62137(6) -0.00363(17) 0.0350(5) Uani 1 1 d . . . . .
H01G_4 H 0.481147 0.598762 -0.000439 0.052 Uiso 1 1 calc R U . . .
H01H_4 H 0.500979 0.629868 -0.068653 0.052 Uiso 1 1 calc R U . . .
H01I_4 H 0.495509 0.634957 0.041698 0.052 Uiso 1 1 calc R U . . .
C9_4 C 0.54038(7) 0.60489(6) -0.05471(19) 0.0440(6) Uani 1 1 d . . . . .
H022_4 H 0.522113 0.582554 -0.063974 0.066 Uiso 1 1 calc R U . . .
H023_4 H 0.559822 0.604082 -0.034024 0.066 Uiso 1 1 calc R U . . .
H024_4 H 0.545071 0.616997 -0.115139 0.066 Uiso 1 1 calc R U . . .
C10_4 C 0.62819(4) 0.70513(5) 0.22090(14) 0.0211(4) Uani 1 1 d . . . . .
H10_4 H 0.618616 0.685903 0.265266 0.025 Uiso 1 1 calc R U . . .
C11_4 C 0.63293(5) 0.73503(5) 0.27758(15) 0.0274(4) Uani 1 1 d . . . . .
H01V_4 H 0.646309 0.737907 0.334405 0.041 Uiso 1 1 calc R U . . .
H01W_4 H 0.611533 0.731703 0.297388 0.041 Uiso 1 1 calc R U . . .
H01X_4 H 0.643985 0.754609 0.237204 0.041 Uiso 1 1 calc R U . . .
C12_4 C 0.66097(5) 0.70998(6) 0.18442(17) 0.0350(5) Uani 1 1 d . . . . .
H01S_4 H 0.675622 0.713934 0.238812 0.053 Uiso 1 1 calc R U . . .
H01T_4 H 0.670968 0.728833 0.141015 0.053 Uiso 1 1 calc R U . . .
H01U_4 H 0.657282 0.690293 0.150099 0.053 Uiso 1 1 calc R U . . .
C1_5 C 0.48931(4) 0.64395(4) 0.42085(12) 0.0141(3) Uani 1 1 d . . . . .
N2_5 N 0.49783(3) 0.66957(3) 0.48278(10) 0.0151(3) Uani 1 1 d . . . . .
C3_5 C 0.47071(4) 0.67012(4) 0.51835(13) 0.0187(3) Uani 1 1 d . . . . .
H3_5 H 0.470771 0.685520 0.562354 0.022 Uiso 1 1 calc R U . . .
C4_5 C 0.44436(4) 0.64476(4) 0.47876(13) 0.0198(3) Uani 1 1 d . . . . .
H4_5 H 0.422131 0.638712 0.489253 0.024 Uiso 1 1 calc R U . . .
N5_5 N 0.45573(3) 0.62902(3) 0.41957(10) 0.0158(3) Uani 1 1 d . . . . .
C1_6 C 0.43139(4) 0.59908(4) 0.37304(13) 0.0175(3) Uani 1 1 d . . . . .
C2_6 C 0.41911(4) 0.56987(4) 0.42487(13) 0.0195(3) Uani 1 1 d . . . . .
C3_6 C 0.39392(5) 0.54170(5) 0.38255(15) 0.0257(4) Uani 1 1 d . . . . .
H3_6 H 0.384977 0.521406 0.415582 0.031 Uiso 1 1 calc R U . . .
C4_6 C 0.38170(5) 0.54277(5) 0.29325(16) 0.0289(4) Uani 1 1 d . . . . .
H01P_6 H 0.364883 0.523234 0.265001 0.035 Uiso 1 1 calc R U . . .
C5_6 C 0.39395(5) 0.57225(5) 0.24511(14) 0.0263(4) Uani 1 1 d . . . . .
H5_6 H 0.385151 0.572718 0.184326 0.032 Uiso 1 1 calc R U . . .
C6_6 C 0.41898(4) 0.60132(4) 0.28400(13) 0.0208(4) Uani 1 1 d . . . . .
C7_6 C 0.43144(5) 0.56805(5) 0.52388(14) 0.0239(4) Uani 1 1 d . . . . .
H7_6 H 0.452965 0.588455 0.534175 0.029 Uiso 1 1 calc R U . . .
C8_6 C 0.40771(6) 0.56647(6) 0.60171(16) 0.0353(5) Uani 1 1 d . . . . .
H01M_6 H 0.416688 0.566401 0.664953 0.053 Uiso 1 1 calc R U . . .
H01N_6 H 0.386509 0.546415 0.593720 0.053 Uiso 1 1 calc R U . . .
H01O_6 H 0.404796 0.585576 0.596166 0.053 Uiso 1 1 calc R U . . .
C9_6 C 0.43685(6) 0.53867(5) 0.53323(17) 0.0344(5) Uani 1 1 d . . . . .
H00A_6 H 0.448449 0.540441 0.593148 0.052 Uiso 1 1 calc R U . . .
H00B_6 H 0.449944 0.538460 0.479015 0.052 Uiso 1 1 calc R U . . .
H00C_6 H 0.415630 0.518349 0.533499 0.052 Uiso 1 1 calc R U . . .
C10_6 C 0.43190(5) 0.63380(5) 0.23196(14) 0.0256(4) Uani 1 1 d . . . . .
H10_6 H 0.454850 0.648738 0.254047 0.031 Uiso 1 1 calc R U . . .
C11_6 C 0.41145(7) 0.64991(6) 0.25639(18) 0.0395(5) Uani 1 1 d . . . . .
H013_6 H 0.419928 0.670536 0.221020 0.059 Uiso 1 1 calc R U . . .
H014_6 H 0.412794 0.654326 0.325299 0.059 Uiso 1 1 calc R U . . .
H015_6 H 0.388556 0.635162 0.238440 0.059 Uiso 1 1 calc R U . . .
C12_6 C 0.43258(6) 0.63009(6) 0.12330(15) 0.0338(5) Uani 1 1 d . . . . .
H01A_6 H 0.444783 0.651810 0.093754 0.051 Uiso 1 1 calc R U . . .
H01B_6 H 0.410116 0.618698 0.098587 0.051 Uiso 1 1 calc R U . . .
H01C_6 H 0.443280 0.617399 0.107962 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W001 C1_2 2.2958(16) . ?
W001 C1_5 2.3023(17) . ?
W001 Cl05 2.3414(4) . ?
W001 Cl04 2.3429(4) . ?
W001 Cl02 2.3518(4) . ?
W001 Cl03 2.3551(4) . ?
C00C C00H 1.395(2) . ?
C00C C00D 1.403(2) . ?
C00C N2_5 1.451(2) . ?
C00D C00V 1.394(3) . ?
C00D C016 1.517(3) . ?
C00H C011 1.399(3) . ?
C00H C00K 1.522(3) . ?
C00K C013 1.536(3) . ?
C00K C015 1.536(3) . ?
C00K H00K 1.0000 . ?
C00V C01B 1.385(3) . ?
C00V H00V 0.9500 . ?
C011 C01B 1.382(3) . ?
C011 H011 0.9500 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 C01I 1.528(3) . ?
C016 C01G 1.530(3) . ?
C016 H016 1.0000 . ?
C01B H01Q 0.9500 . ?
C01G H01Y 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G H010 0.9800 . ?
C01I H017 0.9800 . ?
C01I H019 0.9800 . ?
C01I H020 0.9800 . ?
C1_1 C6_1 1.331(5) . ?
C1_1 C2_1 1.378(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.359(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.350(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.455(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.384(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 N5_2 1.369(2) . ?
C1_2 N2_2 1.372(2) . ?
N2_2 C3_2 1.386(2) . ?
N2_2 C1_3 1.447(2) . ?
C3_2 C4_2 1.337(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 N5_2 1.384(2) . ?
C4_2 H4_2 0.9500 . ?
N5_2 C1_4 1.448(2) . ?
C1_3 C6_3 1.395(3) . ?
C1_3 C2_3 1.403(3) . ?
C2_3 C3_3 1.387(3) . ?
C2_3 C7_3 1.522(4) . ?
C3_3 C4_3 1.366(5) . ?
C3_3 H02A_3 0.9500 . ?
C4_3 C5_3 1.381(5) . ?
C4_3 H025_3 0.9500 . ?
C5_3 C6_3 1.398(3) . ?
C5_3 H026_3 0.9500 . ?
C6_3 C10_3 1.515(3) . ?
C7_3 C9_3 1.528(4) . ?
C7_3 C8_3 1.533(3) . ?
C7_3 H021_3 1.0000 . ?
C8_3 H02H_3 0.9800 . ?
C8_3 H02I_3 0.9800 . ?
C8_3 H02J_3 0.9800 . ?
C9_3 H02B_3 0.9800 . ?
C9_3 H02C_3 0.9800 . ?
C9_3 H02D_3 0.9800 . ?
C10_3 C11_3 1.536(3) . ?
C10_3 C12_3 1.537(4) . ?
C10_3 H01R_3 1.0000 . ?
C11_3 H02E_3 0.9800 . ?
C11_3 H02F_3 0.9800 . ?
C11_3 H02G_3 0.9800 . ?
C12_3 H027_3 0.9800 . ?
C12_3 H028_3 0.9800 . ?
C12_3 H029_3 0.9800 . ?
C1_4 C6_4 1.398(2) . ?
C1_4 C2_4 1.400(2) . ?
C2_4 C3_4 1.393(2) . ?
C2_4 C7_4 1.517(3) . ?
C3_4 C4_4 1.384(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.387(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.396(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.518(3) . ?
C7_4 C8_4 1.523(3) . ?
C7_4 C9_4 1.535(3) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H01G_4 0.9800 . ?
C8_4 H01H_4 0.9800 . ?
C8_4 H01I_4 0.9800 . ?
C9_4 H022_4 0.9800 . ?
C9_4 H023_4 0.9800 . ?
C9_4 H024_4 0.9800 . ?
C10_4 C12_4 1.532(3) . ?
C10_4 C11_4 1.533(3) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H01V_4 0.9800 . ?
C11_4 H01W_4 0.9800 . ?
C11_4 H01X_4 0.9800 . ?
C12_4 H01S_4 0.9800 . ?
C12_4 H01T_4 0.9800 . ?
C12_4 H01U_4 0.9800 . ?
C1_5 N2_5 1.373(2) . ?
C1_5 N5_5 1.374(2) . ?
N2_5 C3_5 1.384(2) . ?
C3_5 C4_5 1.339(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 N5_5 1.385(2) . ?
C4_5 H4_5 0.9500 . ?
N5_5 C1_6 1.453(2) . ?
C1_6 C2_6 1.399(2) . ?
C1_6 C6_6 1.401(3) . ?
C2_6 C3_6 1.395(3) . ?
C2_6 C7_6 1.519(3) . ?
C3_6 C4_6 1.385(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.383(3) . ?
C4_6 H01P_6 0.9500 . ?
C5_6 C6_6 1.396(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C10_6 1.520(3) . ?
C7_6 C9_6 1.534(3) . ?
C7_6 C8_6 1.534(3) . ?
C7_6 H7_6 1.0000 . ?
C8_6 H01M_6 0.9800 . ?
C8_6 H01N_6 0.9800 . ?
C8_6 H01O_6 0.9800 . ?
C9_6 H00A_6 0.9800 . ?
C9_6 H00B_6 0.9800 . ?
C9_6 H00C_6 0.9800 . ?
C10_6 C12_6 1.530(3) . ?
C10_6 C11_6 1.535(3) . ?
C10_6 H10_6 1.0000 . ?
C11_6 H013_6 0.9800 . ?
C11_6 H014_6 0.9800 . ?
C11_6 H015_6 0.9800 . ?
C12_6 H01A_6 0.9800 . ?
C12_6 H01B_6 0.9800 . ?
C12_6 H01C_6 0.9800 . ?

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
C1_2 W001 C1_5 178.71(6) . . ?
C1_2 W001 Cl05 87.03(4) . . ?
C1_5 W001 Cl05 93.33(4) . . ?
C1_2 W001 Cl04 94.41(4) . . ?
C1_5 W001 Cl04 86.82(4) . . ?
Cl05 W001 Cl04 91.197(17) . . ?
C1_2 W001 Cl02 95.16(4) . . ?
C1_5 W001 Cl02 83.60(4) . . ?
Cl05 W001 Cl02 89.965(17) . . ?
Cl04 W001 Cl02 170.403(15) . . ?
C1_2 W001 Cl03 82.82(4) . . ?
C1_5 W001 Cl03 96.83(4) . . ?
Cl05 W001 Cl03 169.847(15) . . ?
Cl04 W001 Cl03 89.451(17) . . ?
Cl02 W001 Cl03 91.083(17) . . ?
C00H C00C C00D 123.73(16) . . ?
C00H C00C N2_5 118.52(15) . . ?
C00D C00C N2_5 117.53(15) . . ?
C00V C00D C00C 116.78(17) . . ?
C00V C00D C016 121.54(17) . . ?
C00C C00D C016 121.68(16) . . ?
C00C C00H C011 116.80(17) . . ?
C00C C00H C00K 122.26(16) . . ?
C011 C00H C00K 120.84(16) . . ?
C00H C00K C013 113.08(16) . . ?
C00H C00K C015 109.19(16) . . ?
C013 C00K C015 110.94(15) . . ?
C00H C00K H00K 107.8 . . ?
C013 C00K H00K 107.8 . . ?
C015 C00K H00K 107.8 . . ?
C01B C00V C00D 121.09(18) . . ?
C01B C00V H00V 119.5 . . ?
C00D C00V H00V 119.5 . . ?
C01B C011 C00H 121.09(18) . . ?
C01B C011 H011 119.5 . . ?
C00H C011 H011 119.5 . . ?
C00K C013 H01D 109.5 . . ?
C00K C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00K C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00K C015 H01J 109.5 . . ?
C00K C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00K C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00D C016 C01I 112.47(18) . . ?
C00D C016 C01G 111.01(16) . . ?
C01I C016 C01G 110.15(17) . . ?
C00D C016 H016 107.7 . . ?
C01I C016 H016 107.7 . . ?
C01G C016 H016 107.7 . . ?
C011 C01B C00V 120.46(18) . . ?
C011 C01B H01Q 119.8 . . ?
C00V C01B H01Q 119.8 . . ?
C016 C01G H01Y 109.5 . . ?
C016 C01G H01Z 109.5 . . ?
H01Y C01G H01Z 109.5 . . ?
C016 C01G H010 109.5 . . ?
H01Y C01G H010 109.5 . . ?
H01Z C01G H010 109.5 . . ?
C016 C01I H017 109.5 . . ?
C016 C01I H019 109.5 . . ?
H017 C01I H019 109.5 . . ?
C016 C01I H020 109.5 . . ?
H017 C01I H020 109.5 . . ?
H019 C01I H020 109.5 . . ?
C6_1 C1_1 C2_1 121.5(4) . . ?
C6_1 C1_1 H1_1 119.2 . . ?
C2_1 C1_1 H1_1 119.2 . . ?
C3_1 C2_1 C1_1 121.7(4) . . ?
C3_1 C2_1 H2_1 119.1 . . ?
C1_1 C2_1 H2_1 119.1 . . ?
C4_1 C3_1 C2_1 119.3(4) . . ?
C4_1 C3_1 H3_1 120.4 . . ?
C2_1 C3_1 H3_1 120.4 . . ?
C3_1 C4_1 C5_1 118.9(6) . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C6_1 C5_1 C4_1 119.5(6) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C1_1 C6_1 C5_1 118.8(5) . . ?
C1_1 C6_1 H6_1 120.6 . . ?
C5_1 C6_1 H6_1 120.6 . . ?
N5_2 C1_2 N2_2 102.59(14) . . ?
N5_2 C1_2 W001 128.37(11) . . ?
N2_2 C1_2 W001 129.00(12) . . ?
C1_2 N2_2 C3_2 111.92(14) . . ?
C1_2 N2_2 C1_3 131.26(14) . . ?
C3_2 N2_2 C1_3 116.75(14) . . ?
C4_2 C3_2 N2_2 106.60(15) . . ?
C4_2 C3_2 H3_2 126.7 . . ?
N2_2 C3_2 H3_2 126.7 . . ?
C3_2 C4_2 N5_2 107.08(16) . . ?
C3_2 C4_2 H4_2 126.5 . . ?
N5_2 C4_2 H4_2 126.5 . . ?
C1_2 N5_2 C4_2 111.80(14) . . ?
C1_2 N5_2 C1_4 130.93(14) . . ?
C4_2 N5_2 C1_4 117.03(14) . . ?
C6_3 C1_3 C2_3 124.05(19) . . ?
C6_3 C1_3 N2_2 118.41(17) . . ?
C2_3 C1_3 N2_2 117.01(18) . . ?
C3_3 C2_3 C1_3 116.6(2) . . ?
C3_3 C2_3 C7_3 120.9(2) . . ?
C1_3 C2_3 C7_3 122.41(19) . . ?
C4_3 C3_3 C2_3 121.3(3) . . ?
C4_3 C3_3 H02A_3 119.4 . . ?
C2_3 C3_3 H02A_3 119.4 . . ?
C3_3 C4_3 C5_3 120.9(2) . . ?
C3_3 C4_3 H025_3 119.6 . . ?
C5_3 C4_3 H025_3 119.6 . . ?
C4_3 C5_3 C6_3 121.2(3) . . ?
C4_3 C5_3 H026_3 119.4 . . ?
C6_3 C5_3 H026_3 119.4 . . ?
C1_3 C6_3 C5_3 116.0(2) . . ?
C1_3 C6_3 C10_3 122.39(18) . . ?
C5_3 C6_3 C10_3 121.6(2) . . ?
C2_3 C7_3 C9_3 109.88(19) . . ?
C2_3 C7_3 C8_3 112.9(3) . . ?
C9_3 C7_3 C8_3 109.6(2) . . ?
C2_3 C7_3 H021_3 108.1 . . ?
C9_3 C7_3 H021_3 108.1 . . ?
C8_3 C7_3 H021_3 108.1 . . ?
C7_3 C8_3 H02H_3 109.5 . . ?
C7_3 C8_3 H02I_3 109.5 . . ?
H02H_3 C8_3 H02I_3 109.5 . . ?
C7_3 C8_3 H02J_3 109.5 . . ?
H02H_3 C8_3 H02J_3 109.5 . . ?
H02I_3 C8_3 H02J_3 109.5 . . ?
C7_3 C9_3 H02B_3 109.5 . . ?
C7_3 C9_3 H02C_3 109.5 . . ?
H02B_3 C9_3 H02C_3 109.5 . . ?
C7_3 C9_3 H02D_3 109.5 . . ?
H02B_3 C9_3 H02D_3 109.5 . . ?
H02C_3 C9_3 H02D_3 109.5 . . ?
C6_3 C10_3 C11_3 111.7(3) . . ?
C6_3 C10_3 C12_3 110.67(19) . . ?
C11_3 C10_3 C12_3 111.2(2) . . ?
C6_3 C10_3 H01R_3 107.7 . . ?
C11_3 C10_3 H01R_3 107.7 . . ?
C12_3 C10_3 H01R_3 107.7 . . ?
C10_3 C11_3 H02E_3 109.5 . . ?
C10_3 C11_3 H02F_3 109.5 . . ?
H02E_3 C11_3 H02F_3 109.5 . . ?
C10_3 C11_3 H02G_3 109.5 . . ?
H02E_3 C11_3 H02G_3 109.5 . . ?
H02F_3 C11_3 H02G_3 109.5 . . ?
C10_3 C12_3 H027_3 109.5 . . ?
C10_3 C12_3 H028_3 109.5 . . ?
H027_3 C12_3 H028_3 109.5 . . ?
C10_3 C12_3 H029_3 109.5 . . ?
H027_3 C12_3 H029_3 109.5 . . ?
H028_3 C12_3 H029_3 109.5 . . ?
C6_4 C1_4 C2_4 123.37(16) . . ?
C6_4 C1_4 N5_2 118.68(15) . . ?
C2_4 C1_4 N5_2 117.49(15) . . ?
C3_4 C2_4 C1_4 117.09(17) . . ?
C3_4 C2_4 C7_4 121.17(16) . . ?
C1_4 C2_4 C7_4 121.71(16) . . ?
C4_4 C3_4 C2_4 121.16(17) . . ?
C4_4 C3_4 H3_4 119.4 . . ?
C2_4 C3_4 H3_4 119.4 . . ?
C3_4 C4_4 C5_4 120.29(17) . . ?
C3_4 C4_4 H4_4 119.9 . . ?
C5_4 C4_4 H4_4 119.9 . . ?
C4_4 C5_4 C6_4 121.01(17) . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C5_4 C6_4 C1_4 117.07(17) . . ?
C5_4 C6_4 C10_4 120.38(16) . . ?
C1_4 C6_4 C10_4 122.53(16) . . ?
C2_4 C7_4 C8_4 111.17(17) . . ?
C2_4 C7_4 C9_4 111.77(17) . . ?
C8_4 C7_4 C9_4 111.00(19) . . ?
C2_4 C7_4 H7_4 107.6 . . ?
C8_4 C7_4 H7_4 107.6 . . ?
C9_4 C7_4 H7_4 107.6 . . ?
C7_4 C8_4 H01G_4 109.5 . . ?
C7_4 C8_4 H01H_4 109.5 . . ?
H01G_4 C8_4 H01H_4 109.5 . . ?
C7_4 C8_4 H01I_4 109.5 . . ?
H01G_4 C8_4 H01I_4 109.5 . . ?
H01H_4 C8_4 H01I_4 109.5 . . ?
C7_4 C9_4 H022_4 109.5 . . ?
C7_4 C9_4 H023_4 109.5 . . ?
H022_4 C9_4 H023_4 109.5 . . ?
C7_4 C9_4 H024_4 109.5 . . ?
H022_4 C9_4 H024_4 109.5 . . ?
H023_4 C9_4 H024_4 109.5 . . ?
C6_4 C10_4 C12_4 109.62(16) . . ?
C6_4 C10_4 C11_4 112.40(15) . . ?
C12_4 C10_4 C11_4 111.22(16) . . ?
C6_4 C10_4 H10_4 107.8 . . ?
C12_4 C10_4 H10_4 107.8 . . ?
C11_4 C10_4 H10_4 107.8 . . ?
C10_4 C11_4 H01V_4 109.5 . . ?
C10_4 C11_4 H01W_4 109.5 . . ?
H01V_4 C11_4 H01W_4 109.5 . . ?
C10_4 C11_4 H01X_4 109.5 . . ?
H01V_4 C11_4 H01X_4 109.5 . . ?
H01W_4 C11_4 H01X_4 109.5 . . ?
C10_4 C12_4 H01S_4 109.5 . . ?
C10_4 C12_4 H01T_4 109.5 . . ?
H01S_4 C12_4 H01T_4 109.5 . . ?
C10_4 C12_4 H01U_4 109.5 . . ?
H01S_4 C12_4 H01U_4 109.5 . . ?
H01T_4 C12_4 H01U_4 109.5 . . ?
N2_5 C1_5 N5_5 102.37(14) . . ?
N2_5 C1_5 W001 127.42(12) . . ?
N5_5 C1_5 W001 130.13(12) . . ?
C1_5 N2_5 C3_5 112.09(14) . . ?
C1_5 N2_5 C00C 129.41(14) . . ?
C3_5 N2_5 C00C 118.40(14) . . ?
C4_5 C3_5 N2_5 106.75(15) . . ?
C4_5 C3_5 H3_5 126.6 . . ?
N2_5 C3_5 H3_5 126.6 . . ?
C3_5 C4_5 N5_5 106.87(15) . . ?
C3_5 C4_5 H4_5 126.6 . . ?
N5_5 C4_5 H4_5 126.6 . . ?
C1_5 N5_5 C4_5 111.92(14) . . ?
C1_5 N5_5 C1_6 130.64(14) . . ?
C4_5 N5_5 C1_6 117.26(14) . . ?
C2_6 C1_6 C6_6 123.41(16) . . ?
C2_6 C1_6 N5_5 117.50(16) . . ?
C6_6 C1_6 N5_5 118.72(15) . . ?
C3_6 C2_6 C1_6 117.00(17) . . ?
C3_6 C2_6 C7_6 119.96(17) . . ?
C1_6 C2_6 C7_6 123.02(16) . . ?
C4_6 C3_6 C2_6 121.21(18) . . ?
C4_6 C3_6 H3_6 119.4 . . ?
C2_6 C3_6 H3_6 119.4 . . ?
C5_6 C4_6 C3_6 120.12(18) . . ?
C5_6 C4_6 H01P_6 119.9 . . ?
C3_6 C4_6 H01P_6 119.9 . . ?
C4_6 C5_6 C6_6 121.37(19) . . ?
C4_6 C5_6 H5_6 119.3 . . ?
C6_6 C5_6 H5_6 119.3 . . ?
C5_6 C6_6 C1_6 116.83(17) . . ?
C5_6 C6_6 C10_6 121.27(18) . . ?
C1_6 C6_6 C10_6 121.90(16) . . ?
C2_6 C7_6 C9_6 111.70(17) . . ?
C2_6 C7_6 C8_6 110.95(17) . . ?
C9_6 C7_6 C8_6 110.01(17) . . ?
C2_6 C7_6 H7_6 108.0 . . ?
C9_6 C7_6 H7_6 108.0 . . ?
C8_6 C7_6 H7_6 108.0 . . ?
C7_6 C8_6 H01M_6 109.5 . . ?
C7_6 C8_6 H01N_6 109.5 . . ?
H01M_6 C8_6 H01N_6 109.5 . . ?
C7_6 C8_6 H01O_6 109.5 . . ?
H01M_6 C8_6 H01O_6 109.5 . . ?
H01N_6 C8_6 H01O_6 109.5 . . ?
C7_6 C9_6 H00A_6 109.5 . . ?
C7_6 C9_6 H00B_6 109.5 . . ?
H00A_6 C9_6 H00B_6 109.5 . . ?
C7_6 C9_6 H00C_6 109.5 . . ?
H00A_6 C9_6 H00C_6 109.5 . . ?
H00B_6 C9_6 H00C_6 109.5 . . ?
C6_6 C10_6 C12_6 112.33(17) . . ?
C6_6 C10_6 C11_6 110.96(17) . . ?
C12_6 C10_6 C11_6 109.35(18) . . ?
C6_6 C10_6 H10_6 108.0 . . ?
C12_6 C10_6 H10_6 108.0 . . ?
C11_6 C10_6 H10_6 108.0 . . ?
C10_6 C11_6 H013_6 109.5 . . ?
C10_6 C11_6 H014_6 109.5 . . ?
H013_6 C11_6 H014_6 109.5 . . ?
C10_6 C11_6 H015_6 109.5 . . ?
H013_6 C11_6 H015_6 109.5 . . ?
H014_6 C11_6 H015_6 109.5 . . ?
C10_6 C12_6 H01A_6 109.5 . . ?
C10_6 C12_6 H01B_6 109.5 . . ?
H01A_6 C12_6 H01B_6 109.5 . . ?
C10_6 C12_6 H01C_6 109.5 . . ?
H01A_6 C12_6 H01C_6 109.5 . . ?
H01B_6 C12_6 H01C_6 109.5 . . ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.072


