# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_comp2-IG0112
_database_code_depnum_ccdc_archive 'CCDC 1435952'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '20 October 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H29 Cl Mo N2 O3'
_chemical_formula_sum            'C20 H29 Cl Mo N2 O3'
_chemical_formula_weight         476.84

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'
Cl Cl 0.1484 0.1585 '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'

_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                   10.9605(7)
_cell_length_b                   15.9334(10)
_cell_length_c                   13.4384(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.447(2)
_cell_angle_gamma                90
_cell_volume                     2169.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3449
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13846
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.933
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3796
_reflns_number_gt                2789
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?



_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)+(0.0423P)²+3.7813P] 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         3796
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Mo1 Mo 0.26608(4) 0.18548(3) 0.44549(4) 0.03604(17) Uani 0.85 1 d . . P A 1
Cl1 Cl 0.41432(12) 0.31461(7) 0.46439(8) 0.0384(3) Uani 0.85 1 d . . P A 1
O2' O 0.41432(12) 0.31461(7) 0.46439(8) 0.0384(3) Uani 0.15 1 d . . P A 2
N1 N 0.4500(4) 0.1491(2) 0.5866(3) 0.0425(9) Uani 1 1 d . . . . .
O3 O 0.1620(3) 0.2265(2) 0.3077(3) 0.0577(9) Uani 1 1 d . . . . .
N2 N 0.4293(3) 0.1436(2) 0.3863(3) 0.0363(8) Uani 1 1 d . . . . .
C2 C 0.4159(4) 0.1492(3) 0.2831(3) 0.0385(10) Uani 1 1 d . . . . .
H2 H 0.3357 0.1674 0.2323 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5155(4) 0.1294(3) 0.2492(3) 0.0374(10) Uani 1 1 d . . . . .
H3 H 0.5024 0.1361 0.1771 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6358(4) 0.0992(2) 0.3211(3) 0.0325(9) Uani 1 1 d . . . . .
C5 C 0.6484(4) 0.0919(2) 0.4281(3) 0.0322(9) Uani 1 1 d . . . . .
H5 H 0.7264 0.0715 0.4797 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5446(4) 0.1150(2) 0.4578(3) 0.0326(9) Uani 1 1 d . . . . .
C7 C 0.5551(4) 0.1150(3) 0.5718(3) 0.0345(10) Uani 1 1 d . . . . .
C8 C 0.4579(5) 0.1554(3) 0.6890(4) 0.0499(13) Uani 1 1 d . . . . .
H8 H 0.3872 0.1793 0.7010 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5636(5) 0.1286(3) 0.7758(3) 0.0463(12) Uani 1 1 d . . . . .
H9 H 0.5641 0.1355 0.8447 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6703(5) 0.0914(3) 0.7626(3) 0.0377(10) Uani 1 1 d . . . . .
C11 C 0.7901(5) 0.0624(3) 0.8602(3) 0.0475(12) Uani 1 1 d . . . . .
C12 C 0.7443(6) 0.0077(3) 0.9339(4) 0.0616(14) Uani 1 1 d . . . . .
H12A H 0.6975 -0.0404 0.8945 0.092 Uiso 1 1 calc R U . . .
H12B H 0.6871 0.0398 0.9584 0.092 Uiso 1 1 calc R U . . .
H12C H 0.8198 -0.0106 0.9947 0.092 Uiso 1 1 calc R U . . .
C13 C 0.8851(5) 0.0094(4) 0.8274(4) 0.0618(14) Uani 1 1 d . . . . .
H13A H 0.9185 0.0426 0.7838 0.093 Uiso 1 1 calc R U . . .
H13B H 0.8391 -0.0385 0.7871 0.093 Uiso 1 1 calc R U . . .
H13C H 0.9571 -0.0090 0.8908 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8616(7) 0.1403(4) 0.9217(4) 0.0801(19) Uani 1 1 d . . . . .
H14A H 0.9355 0.1234 0.9846 0.120 Uiso 1 1 calc R U . . .
H14B H 0.8019 0.1730 0.9428 0.120 Uiso 1 1 calc R U . . .
H14C H 0.8922 0.1734 0.8762 0.120 Uiso 1 1 calc R U . . .
C15 C 0.6635(4) 0.0846(3) 0.6571(3) 0.0344(9) Uani 1 1 d . . . . .
H15 H 0.7324 0.0594 0.6438 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7482(4) 0.0783(3) 0.2847(3) 0.0402(11) Uani 1 1 d . . . . .
C17 C 0.8678(5) 0.0461(6) 0.3738(5) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.9317 0.0283 0.3454 0.159 Uiso 1 1 calc R U . . .
H17B H 0.8439 -0.0005 0.4078 0.159 Uiso 1 1 calc R U . . .
H17C H 0.9049 0.0899 0.4257 0.159 Uiso 1 1 calc R U . . .
C19 C 0.7000(6) 0.0101(3) 0.1979(5) 0.0700(17) Uani 1 1 d . . . . .
H19A H 0.7680 -0.0020 0.1714 0.105 Uiso 1 1 calc R U . . .
H19B H 0.6225 0.0294 0.1397 0.105 Uiso 1 1 calc R U . . .
H19C H 0.6794 -0.0399 0.2282 0.105 Uiso 1 1 calc R U . . .
C21 C 0.1223(6) 0.3064(3) 0.2679(4) 0.0654(15) Uani 1 1 d . . . . .
H21A H 0.1952 0.3347 0.2580 0.078 Uiso 1 1 calc R U . . .
H21B H 0.1000 0.3381 0.3203 0.078 Uiso 1 1 calc R U . . .
C22 C 0.0057(5) 0.3054(3) 0.1630(4) 0.0511(12) Uani 1 1 d . . . . .
H22A H -0.0682 0.2803 0.1733 0.077 Uiso 1 1 calc R U . . .
H22B H 0.0268 0.2736 0.1111 0.077 Uiso 1 1 calc R U . . .
H22C H -0.0162 0.3619 0.1375 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7768(8) 0.1558(4) 0.2302(7) 0.106(3) Uani 1 1 d . . . . .
H18A H 0.6966 0.1749 0.1746 0.159 Uiso 1 1 calc R U . . .
H18B H 0.8398 0.1417 0.1991 0.159 Uiso 1 1 calc R U . . .
H18C H 0.8121 0.1995 0.2825 0.159 Uiso 1 1 calc R U . . .
O2 O 0.2159(2) 0.08812(16) 0.4342(2) 0.0556(7) Uani 0.85 1 d . . P A 1
Cl1' Cl 0.2159(2) 0.08812(16) 0.4342(2) 0.0556(7) Uani 0.15 1 d . . P A 2
Mo1' Mo 0.3278(2) 0.24260(15) 0.45630(18) 0.0291(5) Uani 0.15 1 d . . P A 2
O1 O 0.2072(5) 0.2300(3) 0.5332(4) 0.0555(14) Uani 0.85 1 d . . P A 1
O1' O 0.250(3) 0.2716(14) 0.5402(18) 0.034(6) Uani 0.15 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
Mo1 O2 1.633(3) . ?
Mo1 O1 1.699(5) . ?
Mo1 O3 1.882(3) . ?
Mo1 N1 2.253(4) . ?
Mo1 N2 2.316(3) . ?
Mo1 Cl1 2.5734(12) . ?
O2' Mo1' 1.466(3) . ?
N1 C8 1.350(5) . ?
N1 C7 1.355(5) . ?
N1 Mo1' 2.299(4) . ?
O3 C21 1.386(6) . ?
O3 Mo1' 2.141(4) . ?
N2 C2 1.341(5) . ?
N2 C6 1.342(5) . ?
N2 Mo1' 2.326(4) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 C16 1.526(5) . ?
C5 C6 1.390(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(5) . ?
C7 C15 1.386(6) . ?
C8 C9 1.362(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C15 1.395(5) . ?
C10 C11 1.531(6) . ?
C11 C13 1.530(7) . ?
C11 C14 1.531(7) . ?
C11 C12 1.540(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 C17 1.488(7) . ?
C16 C18 1.529(7) . ?
C16 C19 1.532(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.498(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cl1' Mo1' 2.715(4) . ?
Mo1' O1' 1.71(2) . ?

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
O2 Mo1 O1 104.9(2) . . ?
O2 Mo1 O3 100.49(15) . . ?
O1 Mo1 O3 106.8(2) . . ?
O2 Mo1 N1 89.73(13) . . ?
O1 Mo1 N1 88.77(19) . . ?
O3 Mo1 N1 158.18(13) . . ?
O2 Mo1 N2 88.34(13) . . ?
O1 Mo1 N2 154.9(2) . . ?
O3 Mo1 N2 91.12(12) . . ?
N1 Mo1 N2 69.79(11) . . ?
O2 Mo1 Cl1 161.06(9) . . ?
O1 Mo1 Cl1 89.46(18) . . ?
O3 Mo1 Cl1 86.69(11) . . ?
N1 Mo1 Cl1 78.11(10) . . ?
N2 Mo1 Cl1 73.91(9) . . ?
C8 N1 C7 116.9(4) . . ?
C8 N1 Mo1 121.8(3) . . ?
C7 N1 Mo1 121.2(3) . . ?
C8 N1 Mo1' 121.4(3) . . ?
C7 N1 Mo1' 115.4(2) . . ?
C21 O3 Mo1 133.0(3) . . ?
C21 O3 Mo1' 106.2(3) . . ?
C2 N2 C6 117.7(3) . . ?
C2 N2 Mo1 122.8(3) . . ?
C6 N2 Mo1 119.5(2) . . ?
C2 N2 Mo1' 119.5(3) . . ?
C6 N2 Mo1' 114.0(2) . . ?
N2 C2 C3 122.8(4) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 116.1(4) . . ?
C3 C4 C16 121.4(3) . . ?
C5 C4 C16 122.5(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 C7 114.6(3) . . ?
C5 C6 C7 122.9(4) . . ?
N1 C7 C15 121.9(3) . . ?
N1 C7 C6 114.5(4) . . ?
C15 C7 C6 123.7(4) . . ?
N1 C8 C9 123.5(4) . . ?
N1 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C15 116.4(4) . . ?
C9 C10 C11 120.7(4) . . ?
C15 C10 C11 122.9(4) . . ?
C13 C11 C10 112.0(3) . . ?
C13 C11 C14 109.8(5) . . ?
C10 C11 C14 108.2(4) . . ?
C13 C11 C12 107.3(4) . . ?
C10 C11 C12 109.8(4) . . ?
C14 C11 C12 109.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C10 120.6(4) . . ?
C7 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C17 C16 C4 112.8(4) . . ?
C17 C16 C18 112.6(5) . . ?
C4 C16 C18 108.4(4) . . ?
C17 C16 C19 108.1(5) . . ?
C4 C16 C19 108.3(4) . . ?
C18 C16 C19 106.4(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C21 C22 112.5(5) . . ?
O3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
O3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2' Mo1' O1' 102.1(8) . . ?
O2' Mo1' O3 117.24(16) . . ?
O1' Mo1' O3 100.9(9) . . ?
O2' Mo1' N1 106.15(17) . . ?
O1' Mo1' N1 88.0(8) . . ?
O3 Mo1' N1 132.26(18) . . ?
O2' Mo1' N2 99.50(15) . . ?
O1' Mo1' N2 152.0(7) . . ?
O3 Mo1' N2 84.72(14) . . ?
N1 Mo1' N2 68.83(13) . . ?
O2' Mo1' Cl1' 165.92(15) . . ?
O1' Mo1' Cl1' 90.0(8) . . ?
O3 Mo1' Cl1' 66.56(13) . . ?
N1 Mo1' Cl1' 66.64(13) . . ?
N2 Mo1' Cl1' 66.83(12) . . ?

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
O2 Mo1 O3 C21 158.2(4) . . . . ?
O1 Mo1 O3 C21 49.0(5) . . . . ?
N1 Mo1 O3 C21 -85.0(6) . . . . ?
N2 Mo1 O3 C21 -113.3(4) . . . . ?
Cl1 Mo1 O3 C21 -39.5(4) . . . . ?
C6 N2 C2 C3 -1.8(6) . . . . ?
Mo1 N2 C2 C3 175.8(3) . . . . ?
Mo1' N2 C2 C3 143.6(4) . . . . ?
N2 C2 C3 C4 2.1(7) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C16 -179.0(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C16 C4 C5 C6 177.4(4) . . . . ?
C2 N2 C6 C5 0.2(6) . . . . ?
Mo1 N2 C6 C5 -177.5(3) . . . . ?
Mo1' N2 C6 C5 -147.1(3) . . . . ?
C2 N2 C6 C7 176.7(4) . . . . ?
Mo1 N2 C6 C7 -1.0(5) . . . . ?
Mo1' N2 C6 C7 29.4(4) . . . . ?
C4 C5 C6 N2 1.1(6) . . . . ?
C4 C5 C6 C7 -175.1(4) . . . . ?
C8 N1 C7 C15 2.7(6) . . . . ?
Mo1 N1 C7 C15 -173.4(3) . . . . ?
Mo1' N1 C7 C15 155.2(3) . . . . ?
C8 N1 C7 C6 -176.1(4) . . . . ?
Mo1 N1 C7 C6 7.9(5) . . . . ?
Mo1' N1 C7 C6 -23.6(5) . . . . ?
N2 C6 C7 N1 -4.2(5) . . . . ?
C5 C6 C7 N1 172.2(4) . . . . ?
N2 C6 C7 C15 177.0(4) . . . . ?
C5 C6 C7 C15 -6.5(7) . . . . ?
C7 N1 C8 C9 -0.8(7) . . . . ?
Mo1 N1 C8 C9 175.2(4) . . . . ?
Mo1' N1 C8 C9 -151.5(4) . . . . ?
N1 C8 C9 C10 -1.1(7) . . . . ?
C8 C9 C10 C15 1.1(6) . . . . ?
C8 C9 C10 C11 179.1(4) . . . . ?
C9 C10 C11 C13 169.9(4) . . . . ?
C15 C10 C11 C13 -12.2(6) . . . . ?
C9 C10 C11 C14 -69.0(6) . . . . ?
C15 C10 C11 C14 109.0(5) . . . . ?
C9 C10 C11 C12 50.8(6) . . . . ?
C15 C10 C11 C12 -131.3(4) . . . . ?
N1 C7 C15 C10 -2.7(6) . . . . ?
C6 C7 C15 C10 175.9(4) . . . . ?
C9 C10 C15 C7 0.8(6) . . . . ?
C11 C10 C15 C7 -177.2(4) . . . . ?
C3 C4 C16 C17 -179.4(5) . . . . ?
C5 C4 C16 C17 2.5(7) . . . . ?
C3 C4 C16 C18 55.2(6) . . . . ?
C5 C4 C16 C18 -122.9(5) . . . . ?
C3 C4 C16 C19 -59.8(5) . . . . ?
C5 C4 C16 C19 122.1(5) . . . . ?
Mo1 O3 C21 C22 -161.1(3) . . . . ?
Mo1' O3 C21 C22 -179.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O3 0.93 2.65 3.173(5) 116.6 .
C2 H2 O1' 0.93 2.58 3.32(2) 137.0 4_565
C3 H3 Cl1 0.93 2.76 3.665(4) 165.1 4_565
C5 H5 Cl1' 0.93 2.76 3.429(5) 129.2 3_656
C8 H8 O1 0.93 2.50 2.992(7) 113.5 .
C8 H8 O1' 0.93 2.57 3.02(2) 110.3 .
C9 H9 Cl1 0.93 2.82 3.617(4) 144.9 4_566
C15 H15 Cl1' 0.93 2.72 3.472(5) 138.6 3_656
C22 H22B O1 0.96 2.57 3.344(7) 138.1 4_565

_refine_diff_density_max         1.286
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_comp4CHCl3-ig0312
_database_code_depnum_ccdc_archive 'CCDC 1435953'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '21 October 2015'

# ========================================================================= #

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Cl2 Mo2 N4 O4, 5(C H Cl3)'
_chemical_formula_sum            'C41 H53 Cl17 Mo2 N4 O4'
_chemical_formula_weight         1460.40

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'
Mo Mo -1.6832 0.6857 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 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+1/4, z+3/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+3/4'
'x+1/4, -z, y+3/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+3/4, -y'
'z+1/4, y+3/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+3/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+3/4, -z'
'-y, -x, -z+1/2'
'-x, z+1/4, y+3/4'
'-x, -z, -y+1/2'
'z+1/4, -y, x+3/4'
'-z, -y, -x+1/2'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+5/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+5/4'
'x+1/4, -z+1/2, y+5/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+5/4, -y+1/2'
'z+1/4, y+5/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+5/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+5/4, -z+1/2'
'-y, -x+1/2, -z+1'
'-x, z+3/4, y+5/4'
'-x, -z+1/2, -y+1'
'z+1/4, -y+1/2, x+5/4'
'-z, -y+1/2, -x+1'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+5/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+5/4'
'x+3/4, -z, y+5/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+3/4, -y+1/2'
'z+3/4, y+3/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+5/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x, -z+1'
'-x+1/2, z+1/4, y+5/4'
'-x+1/2, -z, -y+1'
'z+3/4, -y, x+5/4'
'-z+1/2, -y, -x+1'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+3/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+3/4'
'x+3/4, -z+1/2, y+3/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+5/4, -y'
'z+3/4, y+5/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+3/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+5/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1/2, -z+1/2, -y+1/2'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x-1/4, -z-3/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-3/4'
'-x-1/4, z, -y-3/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-3/4, y'
'-z-1/4, -y-3/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-3/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-3/4, z'
'y, x, z-1/2'
'x, -z-1/4, -y-3/4'
'x, z, y-1/2'
'-z-1/4, y, -x-3/4'
'z, y, x-1/2'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z-1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z-1/4'
'-x-1/4, z+1/2, -y-1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'-z-1/4, -y-1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x-1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x-1/4, z+1/2'
'y, x+1/2, z'
'x, -z+1/4, -y-1/4'
'x, z+1/2, y'
'-z-1/4, y+1/2, -x-1/4'
'z, y+1/2, x'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z-1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z-1/4'
'-x+1/4, z, -y-1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-3/4, y+1/2'
'-z+1/4, -y-3/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x-1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-3/4, z+1/2'
'y+1/2, x, z'
'x+1/2, -z-1/4, -y-1/4'
'x+1/2, z, y'
'-z+1/4, y, -x-1/4'
'z+1/2, y, x'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-3/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-3/4'
'-x+1/4, z+1/2, -y-3/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z-1/4, y'
'-z+1/4, -y-1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-3/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x-1/4, z'
'y+1/2, x+1/2, z-1/2'
'x+1/2, -z+1/4, -y-3/4'
'x+1/2, z+1/2, y-1/2'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, y+1/2, x-1/2'

_cell_length_a                   58.3972(4)
_cell_length_b                   58.3972(4)
_cell_length_c                   58.3972(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     199148(4)
_cell_formula_units_Z            96
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.76

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             70272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            302253
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_theta_min         3.742
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994

_reflns_number_total             7298
_reflns_number_gt                5343
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0880P)²+2425.5254P] 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         7298
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Mo1 Mo 0.11217(2) 0.99923(2) 0.33109(2) 0.02369(15) Uani 1 1 d . . . . .
Cl1 Cl 0.13688(2) 0.96935(2) 0.31392(2) 0.0350(3) Uani 1 1 d . . . . .
O1 O 0.10096(5) 0.97609(5) 0.35174(6) 0.0266(7) Uani 1 1 d . . . . .
N2 N 0.14453(7) 0.99896(6) 0.35406(6) 0.0232(8) Uani 1 1 d . . . . .
C15 C 0.20887(9) 0.99742(9) 0.39137(9) 0.0337(12) Uani 1 1 d . . . . .
C14 C 0.14890(8) 0.98248(8) 0.36938(8) 0.0272(11) Uani 1 1 d . . . . .
H14 H 0.1377 0.9710 0.3719 0.033 Uiso 1 1 calc R U . . .
N1 N 0.13603(7) 1.02627(7) 0.31958(7) 0.0285(9) Uani 1 1 d . . . . .
C13 C 0.16911(8) 0.98147(8) 0.38169(8) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.1713 0.9696 0.3926 0.033 Uiso 1 1 calc R U . . .
O2 O 0.09653(6) 1.00149(6) 0.30693(6) 0.0318(8) Uani 1 1 d . . . . .
C11 C 0.18162(8) 1.01460(8) 0.36185(8) 0.0292(11) Uani 1 1 d . . . . .
H11 H 0.1927 1.0261 0.3588 0.035 Uiso 1 1 calc R U . . .
C10 C 0.16100(8) 1.01469(8) 0.35020(8) 0.0260(10) Uani 1 1 d . . . . .
C3 C 0.16134(10) 1.06633(10) 0.30997(10) 0.0404(13) Uani 1 1 d . . . . .
C5 C 0.15519(9) 1.03139(8) 0.33180(8) 0.0284(11) Uani 1 1 d . . . . .
C2 C 0.14216(10) 1.06006(10) 0.29709(10) 0.0440(14) Uani 1 1 d . . . . .
H2 H 0.1374 1.0694 0.2846 0.053 Uiso 1 1 calc R U . . .
C4 C 0.16770(9) 1.05126(9) 0.32740(9) 0.0349(12) Uani 1 1 d . . . . .
H4 H 0.1808 1.0546 0.3364 0.042 Uiso 1 1 calc R U . . .
C12 C 0.18619(8) 0.99757(8) 0.37818(9) 0.0293(11) Uani 1 1 d . . . . .
C1 C 0.13007(9) 1.04030(9) 0.30238(9) 0.0359(12) Uani 1 1 d . . . . .
H1 H 0.1170 1.0365 0.2934 0.043 Uiso 1 1 calc R U . . .
C17 C 0.22877(9) 1.00113(10) 0.37524(10) 0.0433(13) Uani 1 1 d . . . . .
H17A H 0.2286 0.9893 0.3634 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2432 1.0003 0.3838 0.065 Uiso 1 1 calc R U . . .
H17C H 0.2274 1.0162 0.3681 0.065 Uiso 1 1 calc R U . . .
C16 C 0.20770(10) 1.01689(10) 0.40875(10) 0.0427(14) Uani 1 1 d . . . . .
H16A H 0.2220 1.0174 0.4176 0.064 Uiso 1 1 calc R U . . .
H16B H 0.1948 1.0143 0.4192 0.064 Uiso 1 1 calc R U . . .
H16C H 0.2056 1.0315 0.4007 0.064 Uiso 1 1 calc R U . . .
C18 C 0.21222(10) 0.97462(10) 0.40399(11) 0.0480(15) Uani 1 1 d . . . . .
H18A H 0.2129 0.9621 0.3928 0.072 Uiso 1 1 calc R U . . .
H18B H 0.1994 0.9721 0.4145 0.072 Uiso 1 1 calc R U . . .
H18C H 0.2265 0.9751 0.4127 0.072 Uiso 1 1 calc R U . . .
C7 C 0.17371(13) 1.10267(11) 0.32827(14) 0.0636(19) Uani 1 1 d . . . . .
H7A H 0.1578 1.1071 0.3315 0.095 Uiso 1 1 calc R U . . .
H7B H 0.1831 1.1165 0.3264 0.095 Uiso 1 1 calc R U . . .
H7C H 0.1796 1.0936 0.3411 0.095 Uiso 1 1 calc R U . . .
C6 C 0.17458(12) 1.08843(11) 0.30622(11) 0.0565(18) Uani 1 1 d . . . . .
C9 C 0.19955(13) 1.08236(13) 0.30086(13) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.2065 1.0748 0.3142 0.102 Uiso 1 1 calc R U . . .
H9B H 0.2081 1.0964 0.2973 0.102 Uiso 1 1 calc R U . . .
H9C H 0.2001 1.0720 0.2877 0.102 Uiso 1 1 calc R U . . .
C8 C 0.16431(18) 1.10276(15) 0.28659(18) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.1667 1.0948 0.2720 0.166 Uiso 1 1 calc R U . . .
H8B H 0.1719 1.1177 0.2861 0.166 Uiso 1 1 calc R U . . .
H8C H 0.1479 1.1049 0.2892 0.166 Uiso 1 1 calc R U . . .
Cl6 Cl 0.11308(3) 0.90950(3) 0.31567(3) 0.0557(4) Uani 1 1 d . . . . .
Cl5 Cl 0.06890(3) 0.92568(4) 0.32929(4) 0.0899(7) Uani 1 1 d . . . . .
Cl3 Cl 0.25939(5) 0.99579(4) 0.44942(5) 0.1084(10) Uani 1 1 d . . . . .
Cl4 Cl 0.29516(8) 1.00989(6) 0.41873(7) 0.1581(16) Uani 1 1 d . . . . .
Cl7 Cl 0.10207(5) 0.91367(5) 0.36340(3) 0.0904(7) Uani 1 1 d . . . . .
Cl2 Cl 0.28339(5) 1.03785(5) 0.45701(5) 0.1055(9) Uani 1 1 d . . . . .
C20 C 0.09774(11) 0.92507(10) 0.33635(10) 0.0458(15) Uani 1 1 d . . . . .
H20 H 0.1036 0.9412 0.3363 0.055 Uiso 1 1 calc R U . . .
C19 C 0.27283(15) 1.01885(13) 0.43644(14) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.2613 1.0271 0.4269 0.091 Uiso 1 1 calc R U . . .
Cl8 Cl 0.22017(9) 1.01975(9) 0.31038(8) 0.0949(14) Uani 0.5 1 d . . P . .
Cl9 Cl 0.25304(15) 1.05156(17) 0.29480(16) 0.173(3) Uani 0.5 1 d . . P . .
Cl10 Cl 0.2657(2) 1.0175(2) 0.32298(15) 0.222(6) Uani 0.5 1 d . . P . .
C21 C 0.2487(3) 1.0362(2) 0.3172(2) 0.053(4) Uani 0.5 1 d . . P . .
H21 H 0.2464 1.0463 0.3308 0.064 Uiso 0.5 1 calc R U P . .


_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
Mo1 O2 1.686(3) . ?
Mo1 O1 1.926(3) . ?
Mo1 O1 1.948(3) 71_474 ?
Mo1 N1 2.211(4) . ?
Mo1 N2 2.317(4) . ?
Mo1 Cl1 2.4761(13) . ?
Mo1 Mo1 2.5684(8) 71_474 ?
O1 Mo1 1.948(3) 71_474 ?
N2 C14 1.339(6) . ?
N2 C10 1.349(6) . ?
C15 C17 1.512(8) . ?
C15 C16 1.526(8) . ?
C15 C12 1.532(7) . ?
C15 C18 1.534(7) . ?
C14 C13 1.383(7) . ?
C14 H14 0.9500 . ?
N1 C1 1.342(6) . ?
N1 C5 1.360(6) . ?
C13 C12 1.386(7) . ?
C13 H13 0.9500 . ?
C11 C10 1.383(7) . ?
C11 C12 1.404(7) . ?
C11 H11 0.9500 . ?
C10 C5 1.490(7) . ?
C3 C4 1.396(7) . ?
C3 C2 1.398(8) . ?
C3 C6 1.520(8) . ?
C5 C4 1.395(7) . ?
C2 C1 1.388(8) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 C6 1.534(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C9 1.533(11) . ?
C6 C8 1.541(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl6 C20 1.757(6) . ?
Cl5 C20 1.734(7) . ?
Cl3 C19 1.733(8) . ?
Cl4 C19 1.745(10) . ?
Cl7 C20 1.733(6) . ?
Cl2 C19 1.748(8) . ?
C20 H20 1.0000 . ?
C19 H19 1.0000 . ?
Cl8 Cl9 1.408(9) 158_564 ?
Cl8 C21 1.965(16) . ?
Cl9 Cl8 1.408(9) 157_465 ?
Cl9 C21 1.606(17) . ?
Cl10 C21 1.513(18) . ?
C21 H21 1.0000 . ?

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
O2 Mo1 O1 113.25(15) . . ?
O2 Mo1 O1 105.73(15) . 71_474 ?
O1 Mo1 O1 92.29(13) . 71_474 ?
O2 Mo1 N1 91.78(16) . . ?
O1 Mo1 N1 154.95(14) . . ?
O1 Mo1 N1 81.36(14) 71_474 . ?
O2 Mo1 N2 157.93(15) . . ?
O1 Mo1 N2 84.84(13) . . ?
O1 Mo1 N2 85.13(13) 71_474 . ?
N1 Mo1 N2 70.55(14) . . ?
O2 Mo1 Cl1 91.83(12) . . ?
O1 Mo1 Cl1 87.54(10) . . ?
O1 Mo1 Cl1 160.87(10) 71_474 . ?
N1 Mo1 Cl1 90.75(11) . . ?
N2 Mo1 Cl1 75.80(10) . . ?
O2 Mo1 Mo1 101.88(12) . 71_474 ?
O1 Mo1 Mo1 48.85(10) . 71_474 ?
O1 Mo1 Mo1 48.09(10) 71_474 71_474 ?
N1 Mo1 Mo1 129.44(11) . 71_474 ?
N2 Mo1 Mo1 99.63(9) . 71_474 ?
Cl1 Mo1 Mo1 136.27(4) . 71_474 ?
Mo1 O1 Mo1 83.05(13) . 71_474 ?
C14 N2 C10 117.7(4) . . ?
C14 N2 Mo1 123.2(3) . . ?
C10 N2 Mo1 118.7(3) . . ?
C17 C15 C16 110.0(5) . . ?
C17 C15 C12 110.5(4) . . ?
C16 C15 C12 107.0(4) . . ?
C17 C15 C18 109.0(5) . . ?
C16 C15 C18 109.4(5) . . ?
C12 C15 C18 110.9(4) . . ?
N2 C14 C13 122.8(4) . . ?
N2 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Mo1 120.0(3) . . ?
C5 N1 Mo1 121.0(3) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C10 C11 122.4(4) . . ?
N2 C10 C5 113.8(4) . . ?
C11 C10 C5 123.7(4) . . ?
C4 C3 C2 116.1(5) . . ?
C4 C3 C6 120.3(5) . . ?
C2 C3 C6 123.5(5) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C10 115.0(4) . . ?
C4 C5 C10 123.9(4) . . ?
C1 C2 C3 120.4(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C13 C12 C11 116.4(4) . . ?
C13 C12 C15 122.9(4) . . ?
C11 C12 C15 120.7(4) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C6 C9 108.5(6) . . ?
C3 C6 C7 108.8(5) . . ?
C9 C6 C7 109.2(5) . . ?
C3 C6 C8 111.7(5) . . ?
C9 C6 C8 110.1(7) . . ?
C7 C6 C8 108.5(7) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl7 C20 Cl5 111.5(4) . . ?
Cl7 C20 Cl6 110.7(3) . . ?
Cl5 C20 Cl6 110.0(3) . . ?
Cl7 C20 H20 108.2 . . ?
Cl5 C20 H20 108.2 . . ?
Cl6 C20 H20 108.2 . . ?
Cl3 C19 Cl4 111.4(5) . . ?
Cl3 C19 Cl2 110.7(5) . . ?
Cl4 C19 Cl2 109.5(5) . . ?
Cl3 C19 H19 108.4 . . ?
Cl4 C19 H19 108.4 . . ?
Cl2 C19 H19 108.4 . . ?
Cl9 Cl8 C21 160.0(6) 158_564 . ?
Cl8 Cl9 C21 145.0(10) 157_465 . ?
Cl10 C21 Cl9 118.7(10) . . ?
Cl10 C21 Cl8 104.5(9) . . ?
Cl9 C21 Cl8 104.0(8) . . ?
Cl10 C21 H21 109.7 . . ?
Cl9 C21 H21 109.7 . . ?
Cl8 C21 H21 109.7 . . ?

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 N2 C14 C13 2.0(7) . . . . ?
Mo1 N2 C14 C13 174.6(4) . . . . ?
N2 C14 C13 C12 -1.4(7) . . . . ?
C14 N2 C10 C11 -1.7(7) . . . . ?
Mo1 N2 C10 C11 -174.6(4) . . . . ?
C14 N2 C10 C5 176.1(4) . . . . ?
Mo1 N2 C10 C5 3.2(5) . . . . ?
C12 C11 C10 N2 0.8(8) . . . . ?
C12 C11 C10 C5 -176.8(5) . . . . ?
C1 N1 C5 C4 3.2(7) . . . . ?
Mo1 N1 C5 C4 -166.7(4) . . . . ?
C1 N1 C5 C10 -178.5(4) . . . . ?
Mo1 N1 C5 C10 11.6(6) . . . . ?
N2 C10 C5 N1 -9.3(6) . . . . ?
C11 C10 C5 N1 168.6(5) . . . . ?
N2 C10 C5 C4 169.0(5) . . . . ?
C11 C10 C5 C4 -13.2(8) . . . . ?
C4 C3 C2 C1 2.3(9) . . . . ?
C6 C3 C2 C1 -176.0(6) . . . . ?
N1 C5 C4 C3 -1.5(8) . . . . ?
C10 C5 C4 C3 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C6 C3 C4 C5 177.1(6) . . . . ?
C14 C13 C12 C11 0.4(7) . . . . ?
C14 C13 C12 C15 179.6(5) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C10 C11 C12 C15 -179.4(5) . . . . ?
C17 C15 C12 C13 134.6(5) . . . . ?
C16 C15 C12 C13 -105.6(6) . . . . ?
C18 C15 C12 C13 13.6(7) . . . . ?
C17 C15 C12 C11 -46.2(7) . . . . ?
C16 C15 C12 C11 73.5(6) . . . . ?
C18 C15 C12 C11 -167.2(5) . . . . ?
C5 N1 C1 C2 -2.1(8) . . . . ?
Mo1 N1 C1 C2 167.8(4) . . . . ?
C3 C2 C1 N1 -0.7(9) . . . . ?
C4 C3 C6 C9 60.0(8) . . . . ?
C2 C3 C6 C9 -121.8(7) . . . . ?
C4 C3 C6 C7 -58.7(8) . . . . ?
C2 C3 C6 C7 119.5(7) . . . . ?
C4 C3 C6 C8 -178.5(7) . . . . ?
C2 C3 C6 C8 -0.2(11) . . . . ?
Cl8 Cl9 C21 Cl10 -27.3(19) 157_465 . . . ?
Cl8 Cl9 C21 Cl8 -142.8(12) 157_465 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 O1 0.95 2.46 3.007(6) 116.2 .
C11 H11 Cl1 0.95 2.71 3.627(5) 161.5 157_465
C4 H4 Cl1 0.95 2.79 3.741(5) 179.4 157_465
C1 H1 O2 0.95 2.50 3.007(6) 113.6 .
C1 H1 Cl4 0.95 2.91 3.789(6) 155.1 158_564
C20 H20 Cl1 1.00 2.86 3.691(7) 140.5 .
C20 H20 O1 1.00 2.23 3.117(6) 146.5 .
C19 H19 O2 1.00 2.29 3.195(8) 150.6 157_465
C21 H21 Cl1 1.00 2.67 3.572(11) 150.4 157_465

_refine_diff_density_max         1.330
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_comp4EtOH-IG0212
_database_code_depnum_ccdc_archive 'CCDC 1435954'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '20 October 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Cl2 Mo2 N4 O4, 2(C2 H6 O)'
_chemical_formula_sum            'C40 H60 Cl2 Mo2 N4 O6'
_chemical_formula_weight         955.70

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      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                   12.2348(8)
_cell_length_b                   14.0396(9)
_cell_length_c                   14.2351(10)
_cell_angle_alpha                92.035(3)
_cell_angle_beta                 107.553(3)
_cell_angle_gamma                104.751(3)
_cell_volume                     2237.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4352
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.88

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22401
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.863
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7815
_reflns_number_gt                5779
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0472P)²+1.9522P] 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         7815
_refine_ls_number_parameters     507
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Mo1 Mo 0.66007(3) 0.60718(2) 0.27991(3) 0.02008(12) Uani 1 1 d . . . . .
Mo2 Mo 0.84682(3) 0.72851(2) 0.40239(3) 0.01977(12) Uani 1 1 d . . . . .
Cl1 Cl 0.44194(10) 0.55120(8) 0.25407(9) 0.0297(3) Uani 1 1 d . . . . .
Cl2 Cl 1.06675(10) 0.75367(8) 0.45821(9) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.6384(3) 0.6710(2) 0.1809(2) 0.0253(7) Uani 1 1 d . . . . .
O2 O 0.8275(2) 0.60889(19) 0.3224(2) 0.0222(7) Uani 1 1 d . . . . .
O3 O 0.6816(2) 0.68640(19) 0.3997(2) 0.0216(7) Uani 1 1 d . . . . .
O4 O 0.8598(3) 0.8280(2) 0.3392(2) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.6373(3) 0.4727(2) 0.1792(3) 0.0214(8) Uani 1 1 d . . . . .
N2 N 0.6387(3) 0.4689(2) 0.3643(3) 0.0216(8) Uani 1 1 d . . . . .
N3 N 0.8782(3) 0.6427(2) 0.5385(3) 0.0206(8) Uani 1 1 d . . . . .
N4 N 0.8735(3) 0.8267(2) 0.5387(3) 0.0186(8) Uani 1 1 d . . . . .
C1 C 0.6297(4) 0.4774(3) 0.0837(3) 0.0229(10) Uani 1 1 d . . . . .
H1 H 0.6244 0.5377 0.0568 0.027 Uiso 1 1 calc R U . . .
C2 C 0.6292(4) 0.3987(3) 0.0226(3) 0.0243(10) Uani 1 1 d . . . . .
H2 H 0.6203 0.4044 -0.0454 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6418(4) 0.3113(3) 0.0607(3) 0.0259(11) Uani 1 1 d . . . . .
C4 C 0.6498(4) 0.3074(3) 0.1601(3) 0.0263(11) Uani 1 1 d . . . . .
H4 H 0.6597 0.2491 0.1894 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6437(4) 0.3859(3) 0.2166(3) 0.0217(10) Uani 1 1 d . . . . .
C6 C 0.6494(5) 0.2230(3) -0.0005(4) 0.0378(13) Uani 1 1 d . . . . .
C7 C 0.7748(6) 0.2091(5) 0.0433(5) 0.0656(19) Uani 1 1 d . . . . .
H7A H 0.8347 0.2694 0.0405 0.098 Uiso 1 1 calc R U . . .
H7B H 0.7814 0.1528 0.0048 0.098 Uiso 1 1 calc R U . . .
H7C H 0.7880 0.1962 0.1125 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6268(5) 0.2381(4) -0.1096(4) 0.0453(14) Uani 1 1 d . . . . .
H8A H 0.5469 0.2470 -0.1377 0.068 Uiso 1 1 calc R U . . .
H8B H 0.6324 0.1799 -0.1460 0.068 Uiso 1 1 calc R U . . .
H8C H 0.6866 0.2972 -0.1152 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5541(7) 0.1312(4) 0.0041(5) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.5656 0.1197 0.0735 0.107 Uiso 1 1 calc R U . . .
H9B H 0.5603 0.0735 -0.0327 0.107 Uiso 1 1 calc R U . . .
H9C H 0.4750 0.1410 -0.0255 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6359(4) 0.3823(3) 0.3181(3) 0.0213(10) Uani 1 1 d . . . . .
C11 C 0.6141(4) 0.2948(3) 0.3602(3) 0.0246(10) Uani 1 1 d . . . . .
H11 H 0.6162 0.2354 0.3275 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5891(4) 0.2922(3) 0.4492(3) 0.0253(10) Uani 1 1 d . . . . .
C13 C 0.5922(4) 0.3825(3) 0.4951(3) 0.0266(10) Uani 1 1 d . . . . .
H13 H 0.5759 0.3851 0.5561 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6187(4) 0.4678(3) 0.4524(3) 0.0259(10) Uani 1 1 d . . . . .
H14 H 0.6232 0.5288 0.4865 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5498(4) 0.1938(3) 0.4893(3) 0.0282(11) Uani 1 1 d . . . . .
C16 C 0.5994(6) 0.1164(4) 0.4568(6) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.5777 0.0565 0.4880 0.108 Uiso 1 1 calc R U . . .
H16B H 0.6865 0.1415 0.4765 0.108 Uiso 1 1 calc R U . . .
H16C H 0.5665 0.1005 0.3844 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4157(5) 0.1617(4) 0.4499(6) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.3894 0.1505 0.3772 0.119 Uiso 1 1 calc R U . . .
H17B H 0.3846 0.2136 0.4710 0.119 Uiso 1 1 calc R U . . .
H17C H 0.3857 0.1001 0.4757 0.119 Uiso 1 1 calc R U . . .
C18 C 0.5882(9) 0.2070(4) 0.6004(5) 0.114(4) Uani 1 1 d . . . . .
H18A H 0.5735 0.1419 0.6243 0.172 Uiso 1 1 calc R U . . .
H18B H 0.5427 0.2461 0.6226 0.172 Uiso 1 1 calc R U . . .
H18C H 0.6735 0.2418 0.6269 0.172 Uiso 1 1 calc R U . . .
C19 C 0.8962(4) 0.5516(3) 0.5362(3) 0.0235(10) Uani 1 1 d . . . . .
H19 H 0.8962 0.5214 0.4754 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9144(4) 0.5007(3) 0.6173(3) 0.0244(10) Uani 1 1 d . . . . .
H20 H 0.9288 0.4377 0.6123 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9117(4) 0.5414(3) 0.7067(3) 0.0208(10) Uani 1 1 d . . . . .
C22 C 0.8947(4) 0.6361(3) 0.7093(3) 0.0210(10) Uani 1 1 d . . . . .
H22 H 0.8926 0.6671 0.7689 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8811(4) 0.6849(3) 0.6259(3) 0.0206(10) Uani 1 1 d . . . . .
C24 C 0.9331(4) 0.4858(3) 0.7983(3) 0.0245(10) Uani 1 1 d . . . . .
C25 C 0.8613(5) 0.3763(3) 0.7689(4) 0.0460(14) Uani 1 1 d . . . . .
H25A H 0.8746 0.3411 0.8277 0.069 Uiso 1 1 calc R U . . .
H25B H 0.8874 0.3464 0.7192 0.069 Uiso 1 1 calc R U . . .
H25C H 0.7762 0.3716 0.7409 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8945(4) 0.5273(3) 0.8789(3) 0.0308(11) Uani 1 1 d . . . . .
H26A H 0.9030 0.4859 0.9332 0.046 Uiso 1 1 calc R U . . .
H26B H 0.8109 0.5277 0.8514 0.046 Uiso 1 1 calc R U . . .
H26C H 0.9447 0.5953 0.9042 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0656(4) 0.4931(5) 0.8373(4) 0.0464(14) Uani 1 1 d . . . . .
H27A H 1.1115 0.5629 0.8574 0.070 Uiso 1 1 calc R U . . .
H27B H 1.0893 0.4652 0.7849 0.070 Uiso 1 1 calc R U . . .
H27C H 1.0814 0.4560 0.8946 0.070 Uiso 1 1 calc R U . . .
C28 C 0.8763(4) 0.7896(3) 0.6248(3) 0.0208(10) Uani 1 1 d . . . . .
C29 C 0.8810(4) 0.8477(3) 0.7066(4) 0.0276(11) Uani 1 1 d . . . . .
H29 H 0.8801 0.8190 0.7659 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8870(4) 0.9482(3) 0.7038(3) 0.0267(11) Uani 1 1 d . . . . .
C31 C 0.8869(4) 0.9860(3) 0.6147(3) 0.0249(10) Uani 1 1 d . . . . .
H31 H 0.8921 1.0541 0.6093 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8792(4) 0.9239(3) 0.5347(3) 0.0230(10) Uani 1 1 d . . . . .
H32 H 0.8779 0.9504 0.4740 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8959(5) 1.0132(3) 0.7961(4) 0.0426(14) Uani 1 1 d . . . . .
C34 C 0.7980(8) 0.9670(5) 0.8362(6) 0.096(3) Uani 1 1 d . . . . .
H34A H 0.7210 0.9663 0.7882 0.144 Uiso 1 1 calc R U . . .
H34B H 0.8093 1.0055 0.8989 0.144 Uiso 1 1 calc R U . . .
H34C H 0.7992 0.8988 0.8477 0.144 Uiso 1 1 calc R U . . .
C35 C 1.0168(8) 1.0166(6) 0.8749(5) 0.107(3) Uani 1 1 d . . . . .
H35A H 1.0170 0.9493 0.8911 0.160 Uiso 1 1 calc R U . . .
H35B H 1.0279 1.0591 0.9350 0.160 Uiso 1 1 calc R U . . .
H35C H 1.0820 1.0434 0.8482 0.160 Uiso 1 1 calc R U . . .
C36 C 0.8988(7) 1.1189(4) 0.7774(5) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.9615 1.1456 0.7481 0.105 Uiso 1 1 calc R U . . .
H36B H 0.9153 1.1593 0.8402 0.105 Uiso 1 1 calc R U . . .
H36C H 0.8214 1.1204 0.7316 0.105 Uiso 1 1 calc R U . . .
O5 O 1.2123(4) 0.8422(3) 0.6979(3) 0.0518(10) Uani 1 1 d D . . . .
H5 H 1.170(5) 0.799(4) 0.638(2) 0.078 Uiso 1 1 d D U . . .
C37 C 1.3084(7) 1.0131(6) 0.7558(8) 0.126(4) Uani 1 1 d . . . . .
H37A H 1.3792 0.9889 0.7672 0.189 Uiso 1 1 calc R U . . .
H37B H 1.2961 1.0262 0.8194 0.189 Uiso 1 1 calc R U . . .
H37C H 1.3200 1.0745 0.7248 0.189 Uiso 1 1 calc R U . . .
C38 C 1.2090(6) 0.9417(5) 0.6936(6) 0.079(2) Uani 1 1 d . . . . .
H38A H 1.1982 0.9564 0.6244 0.095 Uiso 1 1 calc R U . . .
H38B H 1.1378 0.9483 0.7098 0.095 Uiso 1 1 calc R U . . .
O6 O 0.3034(4) 0.3087(3) 0.1784(3) 0.0617(11) Uani 1 1 d D . . . .
H6 H 0.339(5) 0.3751(18) 0.209(4) 0.092 Uiso 1 1 d D U . . .
C39 C 0.2183(7) 0.2743(7) 0.0061(6) 0.104(3) Uani 1 1 d . . . . .
H39A H 0.1516 0.2445 0.0299 0.156 Uiso 1 1 calc R U . . .
H39B H 0.2276 0.2245 -0.0388 0.156 Uiso 1 1 calc R U . . .
H39C H 0.2023 0.3302 -0.0296 0.156 Uiso 1 1 calc R U . . .
C40 C 0.3204(7) 0.3070(7) 0.0847(6) 0.100(3) Uani 1 1 d . . . . .
H40A H 0.3628 0.3749 0.0769 0.120 Uiso 1 1 calc R U . . .
H40B H 0.3726 0.2639 0.0830 0.120 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
Mo1 O1 1.687(3) . ?
Mo1 O3 1.913(3) . ?
Mo1 O2 1.947(3) . ?
Mo1 N1 2.235(3) . ?
Mo1 N2 2.319(3) . ?
Mo1 Cl1 2.4889(12) . ?
Mo1 Mo2 2.5625(5) . ?
Mo2 O4 1.687(3) . ?
Mo2 O2 1.917(3) . ?
Mo2 O3 1.945(3) . ?
Mo2 N4 2.229(3) . ?
Mo2 N3 2.303(3) . ?
Mo2 Cl2 2.4906(12) . ?
N1 C1 1.339(5) . ?
N1 C5 1.359(5) . ?
N2 C10 1.348(5) . ?
N2 C14 1.348(5) . ?
N3 C23 1.345(5) . ?
N3 C19 1.353(5) . ?
N4 C28 1.343(5) . ?
N4 C32 1.353(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 C6 1.528(6) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.478(6) . ?
C6 C9 1.521(7) . ?
C6 C8 1.526(7) . ?
C6 C7 1.538(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.387(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(6) . ?
C12 C15 1.532(6) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.495(7) . ?
C15 C18 1.497(8) . ?
C15 C17 1.503(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(6) . ?
C21 C24 1.533(6) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C28 1.487(5) . ?
C24 C26 1.517(6) . ?
C24 C27 1.522(6) . ?
C24 C25 1.534(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.376(6) . ?
C29 C30 1.396(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 C33 1.534(6) . ?
C31 C32 1.375(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.491(8) . ?
C33 C36 1.510(7) . ?
C33 C35 1.552(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O5 C38 1.410(7) . ?
O5 H5 0.945(10) . ?
C37 C38 1.391(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O6 C40 1.411(8) . ?
O6 H6 0.948(10) . ?
C39 C40 1.361(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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 Mo1 O3 112.05(12) . . ?
O1 Mo1 O2 106.60(13) . . ?
O3 Mo1 O2 91.74(12) . . ?
O1 Mo1 N1 89.13(13) . . ?
O3 Mo1 N1 158.73(12) . . ?
O2 Mo1 N1 83.63(12) . . ?
O1 Mo1 N2 156.45(13) . . ?
O3 Mo1 N2 88.27(12) . . ?
O2 Mo1 N2 83.59(12) . . ?
N1 Mo1 N2 70.61(12) . . ?
O1 Mo1 Cl1 91.55(10) . . ?
O3 Mo1 Cl1 89.17(9) . . ?
O2 Mo1 Cl1 159.94(8) . . ?
N1 Mo1 Cl1 88.29(9) . . ?
N2 Mo1 Cl1 76.41(9) . . ?
O1 Mo1 Mo2 100.70(10) . . ?
O3 Mo1 Mo2 48.91(8) . . ?
O2 Mo1 Mo2 47.95(8) . . ?
N1 Mo1 Mo2 131.49(9) . . ?
N2 Mo1 Mo2 101.75(9) . . ?
Cl1 Mo1 Mo2 137.94(3) . . ?
O4 Mo2 O2 112.04(13) . . ?
O4 Mo2 O3 106.52(13) . . ?
O2 Mo2 O3 91.70(11) . . ?
O4 Mo2 N4 89.95(13) . . ?
O2 Mo2 N4 157.85(12) . . ?
O3 Mo2 N4 84.17(12) . . ?
O4 Mo2 N3 156.90(13) . . ?
O2 Mo2 N3 88.02(11) . . ?
O3 Mo2 N3 83.27(12) . . ?
N4 Mo2 N3 69.91(12) . . ?
O4 Mo2 Cl2 91.39(10) . . ?
O2 Mo2 Cl2 89.03(9) . . ?
O3 Mo2 Cl2 160.30(9) . . ?
N4 Mo2 Cl2 87.76(9) . . ?
N3 Mo2 Cl2 77.07(9) . . ?
O4 Mo2 Mo1 100.62(10) . . ?
O2 Mo2 Mo1 48.96(8) . . ?
O3 Mo2 Mo1 47.86(8) . . ?
N4 Mo2 Mo1 131.98(9) . . ?
N3 Mo2 Mo1 101.32(8) . . ?
Cl2 Mo2 Mo1 137.83(3) . . ?
Mo2 O2 Mo1 83.08(11) . . ?
Mo1 O3 Mo2 83.23(11) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Mo1 121.6(3) . . ?
C5 N1 Mo1 120.0(3) . . ?
C10 N2 C14 118.1(3) . . ?
C10 N2 Mo1 117.6(3) . . ?
C14 N2 Mo1 124.1(3) . . ?
C23 N3 C19 117.3(4) . . ?
C23 N3 Mo2 119.2(3) . . ?
C19 N3 Mo2 123.4(3) . . ?
C28 N4 C32 118.5(4) . . ?
C28 N4 Mo2 120.9(2) . . ?
C32 N4 Mo2 120.4(3) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C6 123.0(4) . . ?
C4 C3 C6 120.4(4) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C10 114.7(4) . . ?
C4 C5 C10 124.3(4) . . ?
C9 C6 C8 107.4(4) . . ?
C9 C6 C3 108.8(4) . . ?
C8 C6 C3 112.2(4) . . ?
C9 C6 C7 110.8(5) . . ?
C8 C6 C7 109.3(4) . . ?
C3 C6 C7 108.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 121.1(4) . . ?
N2 C10 C5 115.6(4) . . ?
C11 C10 C5 123.0(4) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 116.3(4) . . ?
C11 C12 C15 121.4(4) . . ?
C13 C12 C15 122.1(4) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N2 C14 C13 122.9(4) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C18 108.4(5) . . ?
C16 C15 C17 110.4(5) . . ?
C18 C15 C17 108.7(6) . . ?
C16 C15 C12 111.8(4) . . ?
C18 C15 C12 111.2(4) . . ?
C17 C15 C12 106.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 123.2(4) . . ?
N3 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 116.7(4) . . ?
C20 C21 C24 120.6(4) . . ?
C22 C21 C24 122.6(4) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N3 C23 C22 122.2(4) . . ?
N3 C23 C28 113.6(4) . . ?
C22 C23 C28 124.0(4) . . ?
C26 C24 C27 110.2(4) . . ?
C26 C24 C21 112.4(3) . . ?
C27 C24 C21 107.8(4) . . ?
C26 C24 C25 107.6(4) . . ?
C27 C24 C25 109.3(4) . . ?
C21 C24 C25 109.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 121.2(4) . . ?
N4 C28 C23 115.2(4) . . ?
C29 C28 C23 123.5(4) . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 117.0(4) . . ?
C31 C30 C33 122.2(4) . . ?
C29 C30 C33 120.8(4) . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N4 C32 C31 122.8(4) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C36 111.9(5) . . ?
C34 C33 C30 110.2(4) . . ?
C36 C33 C30 112.7(4) . . ?
C34 C33 C35 108.4(6) . . ?
C36 C33 C35 107.1(5) . . ?
C30 C33 C35 106.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 O5 H5 115(4) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 O5 116.2(6) . . ?
C37 C38 H38A 108.2 . . ?
O5 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
O5 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C40 O6 H6 106(4) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 O6 114.8(7) . . ?
C39 C40 H40A 108.6 . . ?
O6 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
O6 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?

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
C5 N1 C1 C2 -0.6(6) . . . . ?
Mo1 N1 C1 C2 172.4(3) . . . . ?
N1 C1 C2 C3 -2.6(7) . . . . ?
C1 C2 C3 C4 2.4(6) . . . . ?
C1 C2 C3 C6 -176.3(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C6 C3 C4 C5 179.7(4) . . . . ?
C1 N1 C5 C4 4.1(6) . . . . ?
Mo1 N1 C5 C4 -169.1(3) . . . . ?
C1 N1 C5 C10 -172.4(4) . . . . ?
Mo1 N1 C5 C10 14.4(5) . . . . ?
C3 C4 C5 N1 -4.3(7) . . . . ?
C3 C4 C5 C10 171.8(4) . . . . ?
C2 C3 C6 C9 -125.5(5) . . . . ?
C4 C3 C6 C9 55.8(6) . . . . ?
C2 C3 C6 C8 -6.8(7) . . . . ?
C4 C3 C6 C8 174.5(4) . . . . ?
C2 C3 C6 C7 113.9(5) . . . . ?
C4 C3 C6 C7 -64.7(6) . . . . ?
C14 N2 C10 C11 -0.5(6) . . . . ?
Mo1 N2 C10 C11 -174.9(3) . . . . ?
C14 N2 C10 C5 172.8(4) . . . . ?
Mo1 N2 C10 C5 -1.6(5) . . . . ?
N1 C5 C10 N2 -8.0(5) . . . . ?
C4 C5 C10 N2 175.7(4) . . . . ?
N1 C5 C10 C11 165.2(4) . . . . ?
C4 C5 C10 C11 -11.1(7) . . . . ?
N2 C10 C11 C12 2.9(6) . . . . ?
C5 C10 C11 C12 -169.9(4) . . . . ?
C10 C11 C12 C13 -2.5(6) . . . . ?
C10 C11 C12 C15 172.3(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C15 C12 C13 C14 -174.7(4) . . . . ?
C10 N2 C14 C13 -2.1(6) . . . . ?
Mo1 N2 C14 C13 171.9(3) . . . . ?
C12 C13 C14 N2 2.4(7) . . . . ?
C11 C12 C15 C16 29.0(7) . . . . ?
C13 C12 C15 C16 -156.5(5) . . . . ?
C11 C12 C15 C18 150.4(6) . . . . ?
C13 C12 C15 C18 -35.1(7) . . . . ?
C11 C12 C15 C17 -91.5(6) . . . . ?
C13 C12 C15 C17 82.9(6) . . . . ?
C23 N3 C19 C20 1.4(6) . . . . ?
Mo2 N3 C19 C20 -179.7(3) . . . . ?
N3 C19 C20 C21 1.7(7) . . . . ?
C19 C20 C21 C22 -2.5(6) . . . . ?
C19 C20 C21 C24 -179.4(4) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C24 C21 C22 C23 177.1(4) . . . . ?
C19 N3 C23 C22 -3.7(6) . . . . ?
Mo2 N3 C23 C22 177.4(3) . . . . ?
C19 N3 C23 C28 172.5(4) . . . . ?
Mo2 N3 C23 C28 -6.5(5) . . . . ?
C21 C22 C23 N3 2.9(6) . . . . ?
C21 C22 C23 C28 -172.9(4) . . . . ?
C20 C21 C24 C26 -164.7(4) . . . . ?
C22 C21 C24 C26 18.6(6) . . . . ?
C20 C21 C24 C27 73.8(5) . . . . ?
C22 C21 C24 C27 -102.9(5) . . . . ?
C20 C21 C24 C25 -45.1(5) . . . . ?
C22 C21 C24 C25 138.2(4) . . . . ?
C32 N4 C28 C29 2.1(6) . . . . ?
Mo2 N4 C28 C29 -173.6(3) . . . . ?
C32 N4 C28 C23 -174.5(4) . . . . ?
Mo2 N4 C28 C23 9.8(5) . . . . ?
N3 C23 C28 N4 -1.9(5) . . . . ?
C22 C23 C28 N4 174.2(4) . . . . ?
N3 C23 C28 C29 -178.4(4) . . . . ?
C22 C23 C28 C29 -2.3(7) . . . . ?
N4 C28 C29 C30 -2.1(7) . . . . ?
C23 C28 C29 C30 174.2(4) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C28 C29 C30 C33 -178.2(4) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C33 C30 C31 C32 179.7(4) . . . . ?
C28 N4 C32 C31 -0.5(6) . . . . ?
Mo2 N4 C32 C31 175.2(3) . . . . ?
C30 C31 C32 N4 -1.0(7) . . . . ?
C31 C30 C33 C34 128.2(6) . . . . ?
C29 C30 C33 C34 -53.1(7) . . . . ?
C31 C30 C33 C36 2.5(7) . . . . ?
C29 C30 C33 C36 -178.8(5) . . . . ?
C31 C30 C33 C35 -114.5(6) . . . . ?
C29 C30 C33 C35 64.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 Cl2 0.945(10) 2.47(3) 3.356(4) 157(5) .
O6 H6 Cl1 0.948(10) 2.434(18) 3.365(4) 167(6) .

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.098

