# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1937059'
loop_
_audit_author_name
_audit_author_address
'Reza Kia'
;Chemistry Department, Sharif University of Technology, Tehran, Iran
Iran
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-08-22 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         'C37 H30 Cl2 Mo N4 O4'
_chemical_formula_sum            'C37 H30 Cl2 Mo N4 O4'
_chemical_formula_weight         761.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   18.659(7)
_cell_length_b                   9.1804(8)
_cell_length_c                   20.117(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.310(18)
_cell_angle_gamma                90
_cell_volume                     3400.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6678
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      28.8380

_exptl_crystal_description       block
_exptl_crystal_colour            light-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29588
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         29.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8341
_reflns_number_gt                6273
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    xt
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXTL
_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)+(0.0537P)²+16.2291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8341
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.5428(3) 0.9989(7) 0.7536(3) 0.0378(12) Uani 1 1 d . . . . .
C2 C 0.6856(3) 0.8446(6) 0.6402(2) 0.0293(10) Uani 1 1 d . . . . .
C3 C 0.6867(2) 0.9972(6) 0.7577(2) 0.0293(10) Uani 1 1 d . . . . .
C4 C 0.5945(2) 1.0685(6) 0.6426(2) 0.0280(10) Uani 1 1 d . . . . .
C5 C 0.6369(3) 0.6999(6) 0.8319(2) 0.0315(11) Uani 1 1 d . . . . .
C6 C 0.7084(3) 0.7198(6) 0.8635(3) 0.0363(12) Uani 1 1 d . . . . .
H6 H 0.746134 0.722719 0.838495 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7223(3) 0.7352(7) 0.9332(3) 0.0480(15) Uani 1 1 d . . . . .
H7 H 0.769846 0.745769 0.955063 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6659(4) 0.7348(7) 0.9704(3) 0.0518(17) Uani 1 1 d . . . . .
H8 H 0.675483 0.746808 1.016887 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5958(3) 0.7168(7) 0.9383(3) 0.0444(14) Uani 1 1 d . . . . .
H9 H 0.558161 0.719359 0.963439 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5794(3) 0.6945(6) 0.8685(2) 0.0348(12) Uani 1 1 d . . . . .
C11 C 0.4600(3) 0.5957(7) 0.8500(2) 0.0401(13) Uani 1 1 d . . . . .
C12 C 0.3877(3) 0.5951(7) 0.8129(3) 0.0418(14) Uani 1 1 d . . . . .
H12 H 0.353062 0.541738 0.830964 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3647(3) 0.6655(6) 0.7533(2) 0.0301(10) Uani 1 1 d . . . . .
C14 C 0.3963(2) 0.8220(5) 0.6609(2) 0.0259(10) Uani 1 1 d . . . . .
C15 C 0.3301(3) 0.8937(6) 0.6386(3) 0.0323(11) Uani 1 1 d . . . . .
H15 H 0.294152 0.895236 0.665617 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3185(3) 0.9619(6) 0.5766(3) 0.0395(13) Uani 1 1 d . . . . .
H16 H 0.273552 1.004020 0.561165 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3725(3) 0.9684(6) 0.5373(2) 0.0357(12) Uani 1 1 d . . . . .
H17 H 0.364258 1.015691 0.495860 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4388(3) 0.9042(5) 0.5600(2) 0.0285(10) Uani 1 1 d . . . . .
H18 H 0.476198 0.911524 0.534668 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4497(2) 0.8284(5) 0.6207(2) 0.0231(9) Uani 1 1 d . . . . .
C20 C 0.5229(2) 0.6184(5) 0.6326(2) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.5945(2) 0.5448(5) 0.6587(2) 0.0244(9) Uani 1 1 d . . . . .
H21A H 0.632656 0.589686 0.638349 0.029 Uiso 1 1 calc R U . . .
H21B H 0.591614 0.442898 0.645772 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6134(2) 0.5559(6) 0.7346(2) 0.0271(10) Uani 1 1 d . . . . .
C23 C 0.4739(4) 0.4838(9) 0.9063(3) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.451930 0.392799 0.890746 0.093 Uiso 1 1 calc R U . . .
H23B H 0.453239 0.517318 0.944256 0.093 Uiso 1 1 calc R U . . .
H23C H 0.525260 0.470420 0.919440 0.093 Uiso 1 1 calc R U . . .
C24 C 0.2878(3) 0.6404(6) 0.7204(2) 0.0305(11) Uani 1 1 d . . . . .
C25 C 0.2317(3) 0.6837(9) 0.7517(3) 0.0537(18) Uani 1 1 d . . . . .
H25 H 0.241273 0.733456 0.792430 0.064 Uiso 1 1 calc R U . . .
C26 C 0.1601(3) 0.6538(11) 0.7228(3) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.122044 0.684085 0.744175 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1458(3) 0.5795(8) 0.6629(3) 0.0531(17) Uani 1 1 d . . . . .
H27 H 0.098188 0.557326 0.644074 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2020(3) 0.5383(8) 0.6310(3) 0.0505(16) Uani 1 1 d . . . . .
H28 H 0.192553 0.488362 0.590342 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2727(3) 0.5708(7) 0.6591(3) 0.0456(15) Uani 1 1 d . . . . .
H29 H 0.310495 0.545277 0.636438 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4624(2) 0.5229(5) 0.6007(2) 0.0254(9) Uani 1 1 d . . . . .
C31 C 0.4207(3) 0.5548(6) 0.5378(2) 0.0286(10) Uani 1 1 d . . . . .
H31 H 0.430056 0.638403 0.514515 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3654(3) 0.4605(6) 0.5106(2) 0.0326(11) Uani 1 1 d . . . . .
H32 H 0.337672 0.481568 0.469000 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3511(3) 0.3351(6) 0.5448(2) 0.0364(12) Uani 1 1 d . . . . .
H33 H 0.313625 0.273160 0.526349 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3929(3) 0.3023(6) 0.6066(3) 0.0376(12) Uani 1 1 d . . . . .
H34 H 0.383828 0.218210 0.629662 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4481(3) 0.3959(5) 0.6336(2) 0.0296(10) Uani 1 1 d . . . . .
H35 H 0.476332 0.373142 0.674784 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6208(3) 0.4172(6) 0.7735(3) 0.0392(13) Uani 1 1 d . . . . .
H36A H 0.641879 0.436783 0.819366 0.059 Uiso 1 1 calc R U . . .
H36B H 0.651503 0.351384 0.753905 0.059 Uiso 1 1 calc R U . . .
H36C H 0.573745 0.373900 0.772264 0.059 Uiso 1 1 calc R U . . .
N1 N 0.62109(19) 0.6859(5) 0.75963(18) 0.0263(8) Uani 1 1 d . . . . .
N2 N 0.51896(19) 0.7573(4) 0.64150(17) 0.0224(8) Uani 1 1 d . . . . .
N3 N 0.5085(2) 0.6829(5) 0.83210(19) 0.0350(10) Uani 1 1 d . . . . .
N4 N 0.4105(2) 0.7464(5) 0.72261(19) 0.0296(9) Uani 1 1 d D . . . .
O1 O 0.5124(3) 1.0793(6) 0.7823(3) 0.0656(14) Uani 1 1 d . . . . .
O2 O 0.7294(2) 0.8377(5) 0.60670(18) 0.0405(9) Uani 1 1 d . . . . .
O3 O 0.7308(2) 1.0604(5) 0.79323(19) 0.0457(10) Uani 1 1 d . . . . .
O4 O 0.5881(2) 1.1765(4) 0.61058(19) 0.0423(9) Uani 1 1 d . . . . .
Mo1 Mo 0.60913(2) 0.89422(4) 0.69847(2) 0.02342(13) Uani 1 1 d . . . . .
Cl1 Cl 0.65206(16) 1.2920(4) 1.00191(19) 0.1305(12) Uani 1 1 d . . . . .
Cl2 Cl 0.5459(2) 1.0904(5) 0.9567(3) 0.211(3) Uani 1 1 d . . . . .
C1S C 0.6366(6) 1.1422(19) 0.9421(4) 0.169(8) Uani 1 1 d . . . . .
H1S1 H 0.671590 1.064194 0.953153 0.203 Uiso 1 1 calc R U . . .
H1S2 H 0.636695 1.174179 0.896113 0.203 Uiso 1 1 calc R U . . .
H1N4 H 0.452(3) 0.750(16) 0.746(6) 0.203 Uiso 1 1 d D 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
C1 O1 1.143(7) . ?
C1 Mo1 2.033(5) . ?
C2 O2 1.141(6) . ?
C2 Mo1 2.040(5) . ?
C3 O3 1.156(6) . ?
C3 Mo1 1.962(5) . ?
C4 O4 1.178(6) . ?
C4 Mo1 1.949(5) . ?
C5 C6 1.395(7) . ?
C5 C10 1.396(7) . ?
C5 N1 1.442(6) . ?
C6 C7 1.390(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(7) . ?
C9 H9 0.9300 . ?
C10 N3 1.409(6) . ?
C11 N3 1.302(7) . ?
C11 C12 1.434(7) . ?
C11 C23 1.520(8) . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 N4 1.354(6) . ?
C13 C24 1.498(7) . ?
C14 C19 1.383(6) . ?
C14 C15 1.407(6) . ?
C14 N4 1.410(6) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C18 H18 0.9300 . ?
C19 N2 1.447(5) . ?
C20 N2 1.292(6) . ?
C20 C30 1.490(6) . ?
C20 C21 1.513(6) . ?
C21 C22 1.513(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N1 1.294(6) . ?
C22 C36 1.490(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.365(8) . ?
C24 C29 1.376(7) . ?
C25 C26 1.396(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.388(7) . ?
C30 C31 1.406(6) . ?
C31 C32 1.390(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 Mo1 2.266(4) . ?
N2 Mo1 2.258(4) . ?
N4 H1N4 0.850(10) . ?
Cl1 C1S 1.820(15) . ?
Cl2 C1S 1.827(11) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

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
O1 C1 Mo1 167.7(5) . . ?
O2 C2 Mo1 170.2(5) . . ?
O3 C3 Mo1 178.0(5) . . ?
O4 C4 Mo1 177.1(4) . . ?
C6 C5 C10 121.7(4) . . ?
C6 C5 N1 119.7(5) . . ?
C10 C5 N1 118.6(4) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C9 117.4(5) . . ?
C5 C10 N3 117.8(4) . . ?
C9 C10 N3 124.4(5) . . ?
N3 C11 C12 119.7(5) . . ?
N3 C11 C23 125.5(5) . . ?
C12 C11 C23 114.7(5) . . ?
C13 C12 C11 126.1(5) . . ?
C13 C12 H12 116.9 . . ?
C11 C12 H12 116.9 . . ?
N4 C13 C12 121.8(4) . . ?
N4 C13 C24 120.8(4) . . ?
C12 C13 C24 117.2(5) . . ?
C19 C14 C15 118.2(4) . . ?
C19 C14 N4 119.0(4) . . ?
C15 C14 N4 122.8(4) . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 121.1(4) . . ?
C14 C19 N2 120.4(4) . . ?
C18 C19 N2 118.4(4) . . ?
N2 C20 C30 125.8(4) . . ?
N2 C20 C21 117.4(4) . . ?
C30 C20 C21 116.8(4) . . ?
C20 C21 C22 111.7(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N1 C22 C36 126.1(4) . . ?
N1 C22 C21 116.6(4) . . ?
C36 C22 C21 117.3(4) . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 119.1(5) . . ?
C25 C24 C13 120.2(5) . . ?
C29 C24 C13 120.7(5) . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.7(5) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C35 C30 C31 118.9(4) . . ?
C35 C30 C20 118.7(4) . . ?
C31 C30 C20 122.4(4) . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.5(4) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 N1 C5 117.8(4) . . ?
C22 N1 Mo1 124.9(3) . . ?
C5 N1 Mo1 117.3(3) . . ?
C20 N2 C19 118.2(4) . . ?
C20 N2 Mo1 124.4(3) . . ?
C19 N2 Mo1 116.9(3) . . ?
C11 N3 C10 122.6(4) . . ?
C13 N4 C14 129.0(4) . . ?
C13 N4 H1N4 111(10) . . ?
C14 N4 H1N4 120(10) . . ?
C4 Mo1 C3 88.6(2) . . ?
C4 Mo1 C1 83.4(2) . . ?
C3 Mo1 C1 84.0(2) . . ?
C4 Mo1 C2 84.1(2) . . ?
C3 Mo1 C2 86.61(19) . . ?
C1 Mo1 C2 164.6(2) . . ?
C4 Mo1 N2 98.09(17) . . ?
C3 Mo1 N2 172.79(18) . . ?
C1 Mo1 N2 94.04(18) . . ?
C2 Mo1 N2 96.72(16) . . ?
C4 Mo1 N1 176.89(16) . . ?
C3 Mo1 N1 94.52(18) . . ?
C1 Mo1 N1 96.8(2) . . ?
C2 Mo1 N1 96.14(17) . . ?
N2 Mo1 N1 78.79(13) . . ?
Cl1 C1S Cl2 98.1(7) . . ?
Cl1 C1S H1S1 112.1 . . ?
Cl2 C1S H1S1 112.1 . . ?
Cl1 C1S H1S2 112.1 . . ?
Cl2 C1S H1S2 112.1 . . ?
H1S1 C1S H1S2 109.8 . . ?

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
C10 C5 C6 C7 -0.3(9) . . . . ?
N1 C5 C6 C7 179.1(5) . . . . ?
C5 C6 C7 C8 -1.8(9) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
C7 C8 C9 C10 1.8(10) . . . . ?
C6 C5 C10 C9 2.9(9) . . . . ?
N1 C5 C10 C9 -176.4(5) . . . . ?
C6 C5 C10 N3 176.2(5) . . . . ?
N1 C5 C10 N3 -3.1(8) . . . . ?
C8 C9 C10 C5 -3.7(9) . . . . ?
C8 C9 C10 N3 -176.5(6) . . . . ?
N3 C11 C12 C13 8.9(10) . . . . ?
C23 C11 C12 C13 -167.7(6) . . . . ?
C11 C12 C13 N4 -0.2(10) . . . . ?
C11 C12 C13 C24 175.3(6) . . . . ?
C19 C14 C15 C16 3.1(7) . . . . ?
N4 C14 C15 C16 -177.8(5) . . . . ?
C14 C15 C16 C17 -3.8(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 C19 2.7(8) . . . . ?
C15 C14 C19 C18 0.4(7) . . . . ?
N4 C14 C19 C18 -178.7(4) . . . . ?
C15 C14 C19 N2 179.6(4) . . . . ?
N4 C14 C19 N2 0.5(7) . . . . ?
C17 C18 C19 C14 -3.3(7) . . . . ?
C17 C18 C19 N2 177.5(4) . . . . ?
N2 C20 C21 C22 63.5(6) . . . . ?
C30 C20 C21 C22 -114.5(5) . . . . ?
C20 C21 C22 N1 -60.8(5) . . . . ?
C20 C21 C22 C36 118.8(5) . . . . ?
N4 C13 C24 C25 -120.8(6) . . . . ?
C12 C13 C24 C25 63.6(8) . . . . ?
N4 C13 C24 C29 60.7(8) . . . . ?
C12 C13 C24 C29 -114.9(6) . . . . ?
C29 C24 C25 C26 1.9(11) . . . . ?
C13 C24 C25 C26 -176.6(7) . . . . ?
C24 C25 C26 C27 0.5(13) . . . . ?
C25 C26 C27 C28 -1.5(13) . . . . ?
C26 C27 C28 C29 0.3(11) . . . . ?
C25 C24 C29 C28 -3.2(10) . . . . ?
C13 C24 C29 C28 175.3(6) . . . . ?
C27 C28 C29 C24 2.1(10) . . . . ?
N2 C20 C30 C35 -130.6(5) . . . . ?
C21 C20 C30 C35 47.3(6) . . . . ?
N2 C20 C30 C31 51.2(7) . . . . ?
C21 C20 C30 C31 -130.9(5) . . . . ?
C35 C30 C31 C32 1.2(7) . . . . ?
C20 C30 C31 C32 179.4(5) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C30 0.7(8) . . . . ?
C31 C30 C35 C34 -1.5(8) . . . . ?
C20 C30 C35 C34 -179.8(5) . . . . ?
C36 C22 N1 C5 -1.4(7) . . . . ?
C21 C22 N1 C5 178.1(4) . . . . ?
C36 C22 N1 Mo1 -179.9(4) . . . . ?
C21 C22 N1 Mo1 -0.4(6) . . . . ?
C6 C5 N1 C22 97.9(6) . . . . ?
C10 C5 N1 C22 -82.8(6) . . . . ?
C6 C5 N1 Mo1 -83.5(5) . . . . ?
C10 C5 N1 Mo1 95.9(5) . . . . ?
C30 C20 N2 C19 1.7(7) . . . . ?
C21 C20 N2 C19 -176.2(4) . . . . ?
C30 C20 N2 Mo1 174.1(3) . . . . ?
C21 C20 N2 Mo1 -3.7(6) . . . . ?
C14 C19 N2 C20 79.6(5) . . . . ?
C18 C19 N2 C20 -101.2(5) . . . . ?
C14 C19 N2 Mo1 -93.4(4) . . . . ?
C18 C19 N2 Mo1 85.8(4) . . . . ?
C12 C11 N3 C10 176.6(5) . . . . ?
C23 C11 N3 C10 -7.2(9) . . . . ?
C5 C10 N3 C11 136.9(6) . . . . ?
C9 C10 N3 C11 -50.4(9) . . . . ?
C12 C13 N4 C14 178.2(5) . . . . ?
C24 C13 N4 C14 2.9(8) . . . . ?
C19 C14 N4 C13 -144.4(5) . . . . ?
C15 C14 N4 C13 36.6(8) . . . . ?

_refine_diff_density_max         1.814
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.119

