# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_sh_219n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364759'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H58 Mo N4 O2 S'
_chemical_formula_sum            'C50 H58 Mo N4 O2 S'
_chemical_formula_weight         875.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3240(16)
_cell_length_b                   11.1134(18)
_cell_length_c                   23.386(4)
_cell_angle_alpha                81.921(5)
_cell_angle_beta                 85.646(5)
_cell_angle_gamma                86.098(5)
_cell_volume                     2388.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16723
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.169
_diffrn_reflns_theta_max         25.169
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                15095
_reflns_number_total             16723
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 6449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         16723
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+4.8446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.826(3)
 0.174(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12(H12), C6A(H6A), C42(H42), C42A(H42A), C6(H6), C54A(H54A),
 C8A(H8A), C48A(H48A), C46(H46), C14A(H14A), C52(H52), C46A(H46A), C52A(H52A),
 C8(H8), C54(H54), C14(H14), C58A(H58A), C43A(H43A), C49(H49), C49A(H49A),
 C43(H43), C55A(H55A), C48(H48), C57A(H57A), C56(H56), C51A(H51A), C50A(H50A),
 C58(H58), C55(H55), C45A(H45A), C44(H44), C56A(H56A), C51(H51), C44A(H44A),
 C57(H57), C50(H50), C45(H45)
4.b Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C28A(H28A,H28B,H28C), C31A(H31A,H31B,H31C), C31(H31D,
 H31E,H31F), C27(H27D,H27E,H27F), C22(H22D,H22E,H22F), C30(H30D,H30E,H30F),
 C23(H23D,H23E,H23F), C24A(H24A,H24B,H24C), C26(H26D,H26E,H26F), C23A(H23A,H23B,
 H23C), C24(H24D,H24E,H24F), C22A(H22A,H22B,H22C), C32(H32D,H32E,H32F),
 C27A(H27A,H27B,H27C), C26A(H26A,H26B,H26C), C30A(H30A,H30B,H30C), C28(H28D,
 H28E,H28F), C18(H18D,H18E,H18F), C18A(H18A,H18B,H18C), C61A(H61A,H61B,H61C),
 C19(H19D,H19E,H19F), C20(H20D,H20E,H20F), C20A(H20A,H20B,H20C), C61(H61D,H61E,
 H61F), C19A(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1A Mo 0.38093(7) 0.26731(6) 0.29819(4) 0.0188(2) Uani 1 1 d . . . . .
Mo1 Mo 0.31487(7) 0.65159(6) 0.70422(4) 0.0179(2) Uani 1 1 d . . . . .
S40A S 0.2221(3) 0.4277(2) 0.25892(12) 0.0253(6) Uani 1 1 d . . . . .
S40 S 0.1432(3) 0.7902(2) 0.74334(12) 0.0234(5) Uani 1 1 d . . . . .
O2 O 0.3595(8) 0.5563(6) 0.7778(3) 0.0255(16) Uani 1 1 d . . . . .
O1 O 0.3731(7) 0.7594(7) 0.6345(3) 0.0239(16) Uani 1 1 d . . . . .
O1A O 0.4134(8) 0.3359(6) 0.3680(3) 0.0233(16) Uani 1 1 d . . . . .
O2A O 0.4493(8) 0.2137(6) 0.2249(3) 0.0236(16) Uani 1 1 d . . . . .
N3A N 0.8085(9) 0.1610(10) 0.3514(4) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.5293(11) 0.5723(9) 0.6834(4) 0.019(2) Uani 1 1 d . . . . .
C2A C 0.6667(10) 0.1953(9) 0.3640(4) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.5871(11) 0.1788(9) 0.3188(4) 0.021(2) Uani 1 1 d . . . . .
N2A N 0.8200(9) 0.1181(10) 0.3014(5) 0.037(2) Uani 1 1 d . . . . .
C11A C 0.6598(10) 0.0830(9) 0.2283(4) 0.018(2) Uani 1 1 d . . . . .
N1A N 0.6876(11) 0.1254(10) 0.2795(4) 0.034(2) Uani 1 1 d . . . . .
C12A C 0.7541(11) -0.0076(10) 0.2073(4) 0.023(2) Uani 1 1 d . . . . .
H12A H 0.8384 -0.0368 0.2265 0.027 Uiso 1 1 calc R U . . .
C2 C 0.6230(10) 0.6177(9) 0.6376(4) 0.019(2) Uani 1 1 d . . . . .
C9A C 0.4263(12) 0.3535(10) 0.4687(5) 0.026(2) Uani 1 1 d . . . . .
C29A C 0.3624(11) 0.1244(10) 0.1228(5) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.6204(9) 0.5027(7) 0.7199(4) 0.0219(19) Uani 1 1 d . . . . .
N3 N 0.7588(9) 0.5746(11) 0.6506(4) 0.037(3) Uani 1 1 d . . . . .
C32A C 0.2313(13) 0.0956(14) 0.1645(6) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.2392 0.0098 0.1815 0.065 Uiso 1 1 calc R U . . .
H32B H 0.1435 0.1114 0.1435 0.065 Uiso 1 1 calc R U . . .
H32C H 0.2270 0.1472 0.1954 0.065 Uiso 1 1 calc R U . . .
C15A C 0.4985(12) 0.0813(10) 0.1523(5) 0.023(2) Uani 1 1 d . . . . .
N10A N 0.2664(9) 0.1630(8) 0.3250(4) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.2727(12) 0.9103(10) 0.5333(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.7582(9) 0.5015(10) 0.7021(4) 0.032(2) Uani 1 1 d . . . . .
N10 N 0.2084(9) 0.5644(8) 0.6781(4) 0.0237(19) Uani 1 1 d . . . . .
C16 C 0.4385(9) 0.4562(8) 0.7994(4) 0.0141(19) Uani 1 1 d . . . . .
C47A C 0.2894(12) 0.6679(10) 0.2523(5) 0.027(2) Uani 1 1 d . . . . .
C21A C 0.2829(13) 0.4333(11) 0.4696(5) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.6574(10) 0.3255(9) 0.7944(5) 0.022(2) Uani 1 1 d . . . . .
H12 H 0.7464 0.3056 0.7744 0.027 Uiso 1 1 calc R U . . .
C41A C 0.2960(13) 0.5873(10) 0.1597(5) 0.026(3) Uani 1 1 d . . . . .
C47 C 0.1885(12) 0.8974(11) 0.8424(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.4134(12) 0.8350(10) 0.5341(4) 0.026(2) Uani 1 1 d . . . . .
C5A C 0.6146(11) 0.2419(10) 0.4171(4) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.3851(11) 0.3826(10) 0.8516(4) 0.019(2) Uani 1 1 d . . . . .
C6A C 0.6860(11) 0.2090(10) 0.4679(5) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.7727 0.1589 0.4674 0.031 Uiso 1 1 calc R U . . .
C28A C 0.8168(14) -0.2680(11) 0.1788(6) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.8828 -0.3316 0.1648 0.056 Uiso 1 1 calc R U . . .
H28B H 0.7186 -0.2958 0.1837 0.056 Uiso 1 1 calc R U . . .
H28C H 0.8461 -0.2507 0.2160 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2380(11) 0.4133(10) 0.8799(5) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.3086(15) 1.1193(11) 0.7437(6) 0.032(3) Uani 1 1 d . . . . .
H42 H 0.4000 1.1019 0.7594 0.039 Uiso 1 1 calc R U . . .
C10A C 0.4822(11) 0.3098(9) 0.4174(4) 0.021(2) Uani 1 1 d . . . . .
C40A C 0.3355(12) 0.5525(10) 0.2236(5) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.5876(11) 0.6908(10) 0.5854(4) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.5731(11) 0.4272(9) 0.7731(4) 0.021(2) Uani 1 1 d . . . . .
C41 C 0.2139(12) 1.0272(10) 0.7474(4) 0.026(2) Uani 1 1 d . . . . .
C42A C 0.1871(13) 0.5341(12) 0.1353(6) 0.039(3) Uani 1 1 d . . . . .
H42A H 0.1296 0.4754 0.1580 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6781(11) 0.6892(11) 0.5343(4) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.7652 0.6396 0.5347 0.032 Uiso 1 1 calc R U . . .
C40 C 0.2451(11) 0.8985(9) 0.7781(5) 0.024(2) Uani 1 1 d . . . . .
C54A C 0.5586(12) 0.5137(11) 0.2797(5) 0.034(3) Uani 1 1 d . . . . .
H54A H 0.5058 0.5436 0.3117 0.040 Uiso 1 1 calc R U . . .
C8A C 0.5027(12) 0.3222(10) 0.5166(5) 0.027(2) Uani 1 1 d . . . . .
H8A H 0.4662 0.3526 0.5512 0.032 Uiso 1 1 calc R U . . .
C48A C 0.3908(14) 0.7522(12) 0.2589(6) 0.033(3) Uani 1 1 d . . . . .
H48A H 0.4893 0.7373 0.2469 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4581(11) 0.7613(9) 0.5855(4) 0.021(2) Uani 1 1 d . . . . .
C46 C 0.0704(12) 1.0612(10) 0.7293(5) 0.032(3) Uani 1 1 d . . . . .
H46 H -0.0027 1.0043 0.7349 0.038 Uiso 1 1 calc R U . . .
C31A C 0.3636(14) 0.2620(11) 0.1024(6) 0.037(3) Uani 1 1 d . . . . .
H31A H 0.2687 0.2923 0.0894 0.056 Uiso 1 1 calc R U . . .
H31B H 0.4368 0.2774 0.0703 0.056 Uiso 1 1 calc R U . . .
H31C H 0.3862 0.3039 0.1345 0.056 Uiso 1 1 calc R U . . .
C14A C 0.5959(11) -0.0080(10) 0.1318(4) 0.027(2) Uani 1 1 d . . . . .
H14A H 0.5748 -0.0393 0.0978 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2315(16) 0.5399(11) 0.9002(6) 0.044(3) Uani 1 1 d . . . . .
H31D H 0.3101 0.5436 0.9253 0.065 Uiso 1 1 calc R U . . .
H31E H 0.1389 0.5540 0.9216 0.065 Uiso 1 1 calc R U . . .
H31F H 0.2414 0.6026 0.8664 0.065 Uiso 1 1 calc R U . . .
C52 C 0.0708(14) 0.8384(11) 0.8668(5) 0.037(3) Uani 1 1 d . . . . .
H52 H 0.0206 0.7928 0.8440 0.045 Uiso 1 1 calc R U . . .
C13A C 0.7209(11) -0.0533(9) 0.1581(4) 0.024(2) Uani 1 1 d . . . . .
C46A C 0.3710(17) 0.6791(13) 0.1245(6) 0.049(3) Uani 1 1 d . . . . .
H46A H 0.4411 0.7197 0.1407 0.059 Uiso 1 1 calc R U . . .
C52A C 0.1469(15) 0.6929(12) 0.2712(5) 0.040(3) Uani 1 1 d . . . . .
H52A H 0.0770 0.6370 0.2671 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5077(13) 0.8348(10) 0.4838(5) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.4825 0.8855 0.4494 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7107(14) 0.0494(10) 0.8225(6) 0.038(3) Uani 1 1 d . . . . .
H27D H 0.6136 0.0234 0.8195 0.056 Uiso 1 1 calc R U . . .
H27E H 0.7749 -0.0219 0.8343 0.056 Uiso 1 1 calc R U . . .
H27F H 0.7469 0.0906 0.7849 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2529(16) 0.9833(14) 0.4740(6) 0.052(4) Uani 1 1 d . . . . .
H22D H 0.3342 1.0350 0.4631 0.079 Uiso 1 1 calc R U . . .
H22E H 0.1631 1.0343 0.4754 0.079 Uiso 1 1 calc R U . . .
H22F H 0.2485 0.9274 0.4454 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1186(13) 0.4081(14) 0.8391(6) 0.040(3) Uani 1 1 d . . . . .
H30D H 0.1309 0.4708 0.8055 0.061 Uiso 1 1 calc R U . . .
H30E H 0.0246 0.4223 0.8595 0.061 Uiso 1 1 calc R U . . .
H30F H 0.1238 0.3277 0.8261 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4949(13) 0.8930(11) 0.7205(6) 0.036(3) Uani 1 1 d . . . . .
H54 H 0.4555 0.9463 0.6895 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4762(12) 0.2836(10) 0.8708(5) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.4432 0.2324 0.9045 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6391(12) 0.7614(10) 0.4828(5) 0.028(2) Uani 1 1 d . . . . .
C53A C 0.4931(11) 0.5109(9) 0.2280(5) 0.026(2) Uani 1 1 d . . . . .
C7A C 0.6306(11) 0.2490(11) 0.5188(4) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.2706(13) 1.0044(11) 0.5765(5) 0.035(3) Uani 1 1 d . . . . .
H23D H 0.2717 0.9616 0.6161 0.052 Uiso 1 1 calc R U . . .
H23E H 0.1831 1.0583 0.5728 0.052 Uiso 1 1 calc R U . . .
H23F H 0.3555 1.0528 0.5679 0.052 Uiso 1 1 calc R U . . .
C58A C 0.5709(14) 0.4641(12) 0.1828(7) 0.040(3) Uani 1 1 d . . . . .
H58A H 0.5275 0.4623 0.1475 0.048 Uiso 1 1 calc R U . . .
C24A C 0.1585(13) 0.3580(12) 0.4556(6) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.1840 0.3254 0.4191 0.057 Uiso 1 1 calc R U . . .
H24B H 0.0700 0.4105 0.4521 0.057 Uiso 1 1 calc R U . . .
H24C H 0.1433 0.2906 0.4869 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6115(11) 0.2517(9) 0.8455(5) 0.024(2) Uani 1 1 d . . . . .
C16A C 0.5329(11) 0.1288(9) 0.2017(4) 0.022(2) Uani 1 1 d . . . . .
C17 C 0.7362(14) 0.7599(13) 0.4272(5) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.8567(14) 0.1748(12) 0.8738(6) 0.044(3) Uani 1 1 d . . . . .
H26D H 0.8978 0.2103 0.8359 0.066 Uiso 1 1 calc R U . . .
H26E H 0.9168 0.1030 0.8886 0.066 Uiso 1 1 calc R U . . .
H26F H 0.8529 0.2350 0.9009 0.066 Uiso 1 1 calc R U . . .
C43A C 0.165(2) 0.5700(14) 0.0765(7) 0.060(5) Uani 1 1 d . . . . .
H43A H 0.0946 0.5317 0.0595 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2159(18) 0.9705(14) 0.9336(5) 0.049(4) Uani 1 1 d . . . . .
H49 H 0.2656 1.0163 0.9563 0.059 Uiso 1 1 calc R U . . .
C23A C 0.2396(17) 0.4704(16) 0.5294(6) 0.056(4) Uani 1 1 d . . . . .
H23A H 0.2204 0.3975 0.5571 0.084 Uiso 1 1 calc R U . . .
H23B H 0.1525 0.5250 0.5272 0.084 Uiso 1 1 calc R U . . .
H23C H 0.3180 0.5123 0.5422 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1465(13) 0.8294(12) 0.5469(6) 0.042(3) Uani 1 1 d . . . . .
H24D H 0.1583 0.7634 0.5229 0.062 Uiso 1 1 calc R U . . .
H24E H 0.0567 0.8777 0.5386 0.062 Uiso 1 1 calc R U . . .
H24F H 0.1429 0.7949 0.5878 0.062 Uiso 1 1 calc R U . . .
C49A C 0.3471(19) 0.8571(12) 0.2829(6) 0.049(4) Uani 1 1 d . . . . .
H49A H 0.4157 0.9154 0.2850 0.059 Uiso 1 1 calc R U . . .
C25A C 0.8214(12) -0.1540(10) 0.1355(5) 0.028(2) Uani 1 1 d . . . . .
C22A C 0.2918(16) 0.5490(11) 0.4253(6) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.3571 0.6039 0.4380 0.066 Uiso 1 1 calc R U . . .
H22B H 0.1957 0.5899 0.4220 0.066 Uiso 1 1 calc R U . . .
H22C H 0.3284 0.5270 0.3875 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2728(16) 1.2370(11) 0.7175(6) 0.043(3) Uani 1 1 d . . . . .
H43 H 0.3430 1.2964 0.7116 0.051 Uiso 1 1 calc R U . . .
C17A C 0.7086(13) 0.2226(11) 0.5753(5) 0.032(3) Uani 1 1 d . . . . .
C55A C 0.7021(15) 0.4721(11) 0.2836(7) 0.049(4) Uani 1 1 d . . . . .
H55A H 0.7464 0.4783 0.3183 0.059 Uiso 1 1 calc R U . . .
C48 C 0.2631(16) 0.9647(11) 0.8762(5) 0.039(3) Uani 1 1 d . . . . .
H48 H 0.3455 1.0060 0.8598 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7058(12) 0.1376(10) 0.8679(5) 0.029(3) Uani 1 1 d . . . . .
C57A C 0.7123(12) 0.4195(11) 0.1887(7) 0.045(3) Uani 1 1 d . . . . .
H57A H 0.7638 0.3859 0.1575 0.054 Uiso 1 1 calc R U . . .
C56 C 0.7003(13) 0.7808(13) 0.7563(9) 0.063(5) Uani 1 1 d . . . . .
H56 H 0.7992 0.7559 0.7503 0.076 Uiso 1 1 calc R U . . .
C51A C 0.1041(14) 0.7955(11) 0.2957(6) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.0057 0.8116 0.3075 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4043(12) 0.8583(11) 0.7723(5) 0.034(3) Uani 1 1 d . . . . .
C50A C 0.2111(19) 0.8784(12) 0.3031(6) 0.050(4) Uani 1 1 d . . . . .
H50A H 0.1853 0.9475 0.3222 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4689(14) 0.7806(11) 0.8165(7) 0.043(3) Uani 1 1 d . . . . .
H58 H 0.4135 0.7526 0.8510 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6336(14) 0.8518(13) 0.7152(7) 0.050(4) Uani 1 1 d . . . . .
H55 H 0.6871 0.8753 0.6796 0.060 Uiso 1 1 calc R U . . .
C45A C 0.3455(19) 0.7107(13) 0.0679(6) 0.052(4) Uani 1 1 d . . . . .
H45A H 0.4006 0.7710 0.0450 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2052(14) 0.3208(13) 0.9349(6) 0.048(4) Uani 1 1 d . . . . .
H32D H 0.1819 0.2433 0.9234 0.072 Uiso 1 1 calc R U . . .
H32E H 0.1231 0.3529 0.9580 0.072 Uiso 1 1 calc R U . . .
H32F H 0.2898 0.3077 0.9579 0.072 Uiso 1 1 calc R U . . .
C27A C 0.9778(12) -0.1126(11) 0.1279(5) 0.032(3) Uani 1 1 d . . . . .
H27A H 1.0432 -0.1793 0.1165 0.049 Uiso 1 1 calc R U . . .
H27B H 1.0052 -0.0905 0.1645 0.049 Uiso 1 1 calc R U . . .
H27C H 0.9839 -0.0419 0.0978 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1362(18) 1.2671(11) 0.7002(6) 0.047(4) Uani 1 1 d . . . . .
H44 H 0.1079 1.3489 0.6860 0.057 Uiso 1 1 calc R U . . .
C56A C 0.7825(15) 0.4231(13) 0.2408(9) 0.063(5) Uani 1 1 d . . . . .
H56A H 0.8795 0.3930 0.2451 0.075 Uiso 1 1 calc R U . . .
C26A C 0.7859(15) -0.1827(15) 0.0755(6) 0.050(4) Uani 1 1 d . . . . .
H26A H 0.7948 -0.1095 0.0470 0.074 Uiso 1 1 calc R U . . .
H26B H 0.6871 -0.2089 0.0777 0.074 Uiso 1 1 calc R U . . .
H26C H 0.8532 -0.2478 0.0638 0.074 Uiso 1 1 calc R U . . .
C51 C 0.0220(15) 0.8434(12) 0.9248(6) 0.043(3) Uani 1 1 d . . . . .
H51 H -0.0606 0.8023 0.9412 0.051 Uiso 1 1 calc R U . . .
C44A C 0.241(2) 0.6570(16) 0.0427(7) 0.065(5) Uani 1 1 d . . . . .
H44A H 0.2224 0.6802 0.0032 0.078 Uiso 1 1 calc R U . . .
C30A C 0.3418(14) 0.0609(13) 0.0708(6) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.3435 -0.0273 0.0827 0.063 Uiso 1 1 calc R U . . .
H30B H 0.4196 0.0801 0.0410 0.063 Uiso 1 1 calc R U . . .
H30C H 0.2489 0.0891 0.0551 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6450(16) 0.0743(14) 0.9251(6) 0.054(4) Uani 1 1 d . . . . .
H28D H 0.6523 0.1259 0.9553 0.081 Uiso 1 1 calc R U . . .
H28E H 0.6996 -0.0034 0.9349 0.081 Uiso 1 1 calc R U . . .
H28F H 0.5437 0.0594 0.9221 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6223(16) 0.7419(14) 0.8098(8) 0.060(4) Uani 1 1 d . . . . .
H57 H 0.6684 0.6922 0.8403 0.072 Uiso 1 1 calc R U . . .
C50 C 0.0970(17) 0.9099(13) 0.9577(6) 0.047(3) Uani 1 1 d . . . . .
H50 H 0.0660 0.9135 0.9971 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0434(19) 1.1790(12) 0.7038(6) 0.053(4) Uani 1 1 d . . . . .
H45 H -0.0470 1.1992 0.6875 0.064 Uiso 1 1 calc R U . . .
C18 C 0.659(2) 0.799(2) 0.3731(9) 0.082(6) Uani 1 1 d . U . . .
H18D H 0.5865 0.7416 0.3699 0.124 Uiso 1 1 calc R U . . .
H18E H 0.7289 0.8017 0.3394 0.124 Uiso 1 1 calc R U . . .
H18F H 0.6125 0.8806 0.3745 0.124 Uiso 1 1 calc R U . . .
C18A C 0.811(2) 0.327(2) 0.5716(9) 0.087(6) Uani 1 1 d . U . . .
H18A H 0.8277 0.3630 0.5312 0.130 Uiso 1 1 calc R U . . .
H18B H 0.9034 0.2945 0.5868 0.130 Uiso 1 1 calc R U . . .
H18C H 0.7683 0.3890 0.5945 0.130 Uiso 1 1 calc R U . . .
C61A C 0.9435(17) 0.162(2) 0.3782(9) 0.084(7) Uani 1 1 d . . . . .
H61A H 0.9383 0.2280 0.4020 0.127 Uiso 1 1 calc R U . . .
H61B H 1.0221 0.1741 0.3480 0.127 Uiso 1 1 calc R U . . .
H61C H 0.9615 0.0839 0.4026 0.127 Uiso 1 1 calc R U . . .
C19 C 0.842(4) 0.866(3) 0.4292(15) 0.143(11) Uani 1 1 d . U . . .
H19D H 0.7889 0.9448 0.4231 0.214 Uiso 1 1 calc R U . . .
H19E H 0.9202 0.8618 0.3988 0.214 Uiso 1 1 calc R U . . .
H19F H 0.8836 0.8550 0.4671 0.214 Uiso 1 1 calc R U . . .
C20 C 0.828(2) 0.649(2) 0.4255(10) 0.090(6) Uani 1 1 d . U . . .
H20D H 0.9045 0.6480 0.4519 0.135 Uiso 1 1 calc R U . . .
H20E H 0.8700 0.6467 0.3860 0.135 Uiso 1 1 calc R U . . .
H20F H 0.7698 0.5785 0.4374 0.135 Uiso 1 1 calc R U . . .
C20A C 0.808(2) 0.107(2) 0.5739(10) 0.087(6) Uani 1 1 d . U . . .
H20A H 0.7552 0.0432 0.5613 0.131 Uiso 1 1 calc R U . . .
H20B H 0.8406 0.0794 0.6126 0.131 Uiso 1 1 calc R U . . .
H20C H 0.8915 0.1250 0.5467 0.131 Uiso 1 1 calc R U . . .
C61 C 0.9044(16) 0.5947(18) 0.6255(8) 0.071(5) Uani 1 1 d . . . . .
H61D H 0.9312 0.5372 0.5978 0.106 Uiso 1 1 calc R U . . .
H61E H 0.9718 0.5822 0.6562 0.106 Uiso 1 1 calc R U . . .
H61F H 0.9083 0.6781 0.6055 0.106 Uiso 1 1 calc R U . . .
C19A C 0.616(2) 0.2227(18) 0.6268(8) 0.074(5) Uani 1 1 d . U . . .
H19A H 0.5737 0.3052 0.6290 0.111 Uiso 1 1 calc R U . . .
H19B H 0.6715 0.1955 0.6606 0.111 Uiso 1 1 calc R U . . .
H19C H 0.5389 0.1673 0.6260 0.111 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
Mo1A S40A 2.366(3) . ?
Mo1A O1A 1.947(7) . ?
Mo1A O2A 1.941(7) . ?
Mo1A C3 2.155(10) . ?
Mo1A N10A 1.655(8) . ?
Mo1 S40 2.369(3) . ?
Mo1 O2 1.947(7) . ?
Mo1 O1 1.947(7) . ?
Mo1 C1 2.178(10) . ?
Mo1 N10 1.639(8) . ?
S40A C40A 1.863(11) . ?
S40 C40 1.886(10) . ?
O2 C16 1.351(12) . ?
O1 C10 1.342(13) . ?
O1A C10A 1.350(12) . ?
O2A C16A 1.331(13) . ?
N3A C2A 1.373(13) . ?
N3A N2A 1.320(14) . ?
N3A C61A 1.448(18) . ?
C1 C2 1.390(14) . ?
C1 N1 1.372(12) . ?
C2A C3 1.376(14) . ?
C2A C5A 1.451(13) . ?
C3 N1A 1.422(14) . ?
N2A N1A 1.365(12) . ?
C11A N1A 1.395(13) . ?
C11A C12A 1.407(15) . ?
C11A C16A 1.409(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.386(14) . ?
C2 N3 1.363(13) . ?
C2 C5 1.416(14) . ?
C9A C21A 1.554(16) . ?
C9A C10A 1.408(15) . ?
C9A C8A 1.364(15) . ?
C29A C32A 1.528(17) . ?
C29A C15A 1.508(15) . ?
C29A C31A 1.537(16) . ?
C29A C30A 1.520(16) . ?
N1 N2 1.320(12) . ?
N1 C11 1.456(13) . ?
N3 N2 1.355(14) . ?
N3 C61 1.457(17) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C15A C14A 1.408(16) . ?
C15A C16A 1.402(14) . ?
C21 C9 1.507(16) . ?
C21 C22 1.523(17) . ?
C21 C23 1.550(16) . ?
C21 C24 1.517(17) . ?
C16 C15 1.445(14) . ?
C16 C11 1.393(14) . ?
C47A C40A 1.551(15) . ?
C47A C48A 1.406(15) . ?
C47A C52A 1.391(18) . ?
C21A C24A 1.555(16) . ?
C21A C23A 1.530(17) . ?
C21A C22A 1.537(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(14) . ?
C12 C13 1.408(15) . ?
C41A C40A 1.555(16) . ?
C41A C42A 1.404(17) . ?
C41A C46A 1.407(19) . ?
C47 C40 1.555(16) . ?
C47 C52 1.363(17) . ?
C47 C48 1.410(16) . ?
C9 C10 1.429(14) . ?
C9 C8 1.413(16) . ?
C5A C6A 1.397(15) . ?
C5A C10A 1.402(15) . ?
C15 C29 1.516(14) . ?
C15 C14 1.387(15) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.380(15) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C25A 1.508(17) . ?
C29 C31 1.542(16) . ?
C29 C30 1.530(16) . ?
C29 C32 1.554(15) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(17) . ?
C42 C43 1.395(17) . ?
C40A C53A 1.517(15) . ?
C5 C6 1.410(15) . ?
C5 C10 1.394(15) . ?
C41 C40 1.527(15) . ?
C41 C46 1.444(15) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.402(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(15) . ?
C40 C53 1.522(15) . ?
C54A H54A 0.9500 . ?
C54A C53A 1.401(16) . ?
C54A C55A 1.390(18) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.397(16) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.387(19) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(17) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.389(16) . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.405(18) . ?
C13A C25A 1.535(15) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.35(2) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.368(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.426(16) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C25 1.539(17) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.445(18) . ?
C54 C55 1.346(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(16) . ?
C7 C17 1.528(16) . ?
C53A C58A 1.378(19) . ?
C7A C17A 1.540(14) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C58A H58A 0.9500 . ?
C58A C57A 1.386(18) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C13 C25 1.545(13) . ?
C17 C18 1.50(2) . ?
C17 C19 1.59(3) . ?
C17 C20 1.45(3) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26 C25 1.514(16) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.36(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.390(18) . ?
C49 C50 1.38(2) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.34(2) . ?
C25A C27A 1.548(15) . ?
C25A C26A 1.546(16) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.37(2) . ?
C17A C18A 1.54(2) . ?
C17A C20A 1.53(2) . ?
C17A C19A 1.43(2) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.36(2) . ?
C48 H48 0.9500 . ?
C25 C28 1.509(18) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.43(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.32(2) . ?
C56 C57 1.43(3) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.439(19) . ?
C53 C58 1.396(18) . ?
C50A H50A 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.47(2) . ?
C55 H55 0.9500 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.39(2) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.34(2) . ?
C56A H56A 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.39(2) . ?
C44A H44A 0.9500 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C45 H45 0.9500 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 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
O1A Mo1A S40A 96.5(2) . . ?
O1A Mo1A C3 79.4(3) . . ?
O2A Mo1A S40A 96.2(2) . . ?
O2A Mo1A O1A 151.4(3) . . ?
O2A Mo1A C3 78.5(3) . . ?
C3 Mo1A S40A 155.7(3) . . ?
N10A Mo1A S40A 101.2(3) . . ?
N10A Mo1A O1A 100.3(4) . . ?
N10A Mo1A O2A 102.2(4) . . ?
N10A Mo1A C3 103.0(4) . . ?
O2 Mo1 S40 96.4(2) . . ?
O2 Mo1 O1 150.5(3) . . ?
O2 Mo1 C1 78.2(3) . . ?
O1 Mo1 S40 96.9(2) . . ?
O1 Mo1 C1 79.0(3) . . ?
C1 Mo1 S40 156.1(3) . . ?
N10 Mo1 S40 100.6(3) . . ?
N10 Mo1 O2 102.4(4) . . ?
N10 Mo1 O1 100.9(4) . . ?
N10 Mo1 C1 103.3(4) . . ?
C40A S40A Mo1A 107.0(3) . . ?
C40 S40 Mo1 107.5(3) . . ?
C16 O2 Mo1 140.9(6) . . ?
C10 O1 Mo1 141.6(6) . . ?
C10A O1A Mo1A 141.2(7) . . ?
C16A O2A Mo1A 143.0(7) . . ?
C2A N3A C61A 136.7(11) . . ?
N2A N3A C2A 108.8(8) . . ?
N2A N3A C61A 114.5(10) . . ?
C2 C1 Mo1 125.2(7) . . ?
N1 C1 Mo1 128.3(7) . . ?
N1 C1 C2 102.6(8) . . ?
N3A C2A C3 109.3(8) . . ?
N3A C2A C5A 123.4(9) . . ?
C3 C2A C5A 127.3(9) . . ?
C2A C3 Mo1A 126.8(7) . . ?
C2A C3 N1A 104.6(8) . . ?
N1A C3 Mo1A 125.7(7) . . ?
N3A N2A N1A 109.3(9) . . ?
N1A C11A C12A 119.1(9) . . ?
N1A C11A C16A 117.8(9) . . ?
C12A C11A C16A 123.0(9) . . ?
N2A N1A C3 108.0(9) . . ?
N2A N1A C11A 124.4(10) . . ?
C11A N1A C3 127.6(9) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A C11A 118.4(10) . . ?
C13A C12A H12A 120.8 . . ?
C1 C2 C5 127.7(9) . . ?
N3 C2 C1 107.3(9) . . ?
N3 C2 C5 124.9(9) . . ?
C10A C9A C21A 120.3(9) . . ?
C8A C9A C21A 122.4(10) . . ?
C8A C9A C10A 117.2(10) . . ?
C32A C29A C31A 110.4(11) . . ?
C15A C29A C32A 109.7(9) . . ?
C15A C29A C31A 109.7(8) . . ?
C15A C29A C30A 113.5(9) . . ?
C30A C29A C32A 105.2(9) . . ?
C30A C29A C31A 108.2(10) . . ?
C1 N1 C11 124.4(8) . . ?
N2 N1 C1 115.4(9) . . ?
N2 N1 C11 120.1(8) . . ?
C2 N3 C61 136.2(12) . . ?
N2 N3 C2 111.5(8) . . ?
N2 N3 C61 112.1(11) . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C14A C15A C29A 121.8(9) . . ?
C16A C15A C29A 121.0(10) . . ?
C16A C15A C14A 117.2(10) . . ?
C9 C21 C22 111.3(10) . . ?
C9 C21 C23 110.2(9) . . ?
C9 C21 C24 110.7(10) . . ?
C22 C21 C23 106.4(10) . . ?
C24 C21 C22 106.9(10) . . ?
C24 C21 C23 111.2(10) . . ?
N1 N2 N3 103.2(8) . . ?
O2 C16 C15 119.4(8) . . ?
O2 C16 C11 120.2(8) . . ?
C11 C16 C15 120.4(8) . . ?
C48A C47A C40A 120.7(11) . . ?
C52A C47A C40A 121.4(10) . . ?
C52A C47A C48A 117.9(11) . . ?
C9A C21A C24A 109.2(9) . . ?
C23A C21A C9A 112.4(10) . . ?
C23A C21A C24A 105.6(11) . . ?
C23A C21A C22A 108.7(11) . . ?
C22A C21A C9A 111.5(10) . . ?
C22A C21A C24A 109.3(11) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C42A C41A C40A 123.6(11) . . ?
C42A C41A C46A 117.8(12) . . ?
C46A C41A C40A 118.5(11) . . ?
C52 C47 C40 123.8(10) . . ?
C52 C47 C48 119.3(11) . . ?
C48 C47 C40 116.8(10) . . ?
C10 C9 C21 121.7(10) . . ?
C8 C9 C21 121.3(9) . . ?
C8 C9 C10 117.0(10) . . ?
C6A C5A C2A 120.9(9) . . ?
C6A C5A C10A 121.1(9) . . ?
C10A C5A C2A 117.7(9) . . ?
C16 C15 C29 120.4(9) . . ?
C14 C15 C16 114.6(9) . . ?
C14 C15 C29 125.0(10) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.1(10) . . ?
C7A C6A H6A 120.0 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
C15 C29 C31 111.2(9) . . ?
C15 C29 C30 111.4(9) . . ?
C15 C29 C32 110.5(9) . . ?
C31 C29 C32 106.4(11) . . ?
C30 C29 C31 109.8(11) . . ?
C30 C29 C32 107.3(10) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(12) . . ?
C43 C42 H42 119.3 . . ?
O1A C10A C9A 121.3(9) . . ?
O1A C10A C5A 119.5(9) . . ?
C5A C10A C9A 119.2(9) . . ?
C47A C40A S40A 107.8(7) . . ?
C47A C40A C41A 104.3(8) . . ?
C41A C40A S40A 109.0(8) . . ?
C53A C40A S40A 109.0(7) . . ?
C53A C40A C47A 114.2(9) . . ?
C53A C40A C41A 112.2(9) . . ?
C6 C5 C2 121.0(10) . . ?
C10 C5 C2 118.0(9) . . ?
C10 C5 C6 120.9(9) . . ?
C16 C11 N1 118.1(9) . . ?
C12 C11 N1 120.1(9) . . ?
C12 C11 C16 121.7(9) . . ?
C42 C41 C40 123.5(10) . . ?
C42 C41 C46 117.2(11) . . ?
C46 C41 C40 118.5(9) . . ?
C41A C42A H42A 120.9 . . ?
C43A C42A C41A 118.3(14) . . ?
C43A C42A H42A 120.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H6 120.1 . . ?
C47 C40 S40 109.8(7) . . ?
C41 C40 S40 108.3(7) . . ?
C41 C40 C47 107.1(9) . . ?
C53 C40 S40 107.5(7) . . ?
C53 C40 C47 112.0(9) . . ?
C53 C40 C41 112.3(9) . . ?
C53A C54A H54A 120.5 . . ?
C55A C54A H54A 120.5 . . ?
C55A C54A C53A 119.1(13) . . ?
C9A C8A H8A 117.5 . . ?
C9A C8A C7A 125.1(10) . . ?
C7A C8A H8A 117.5 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.1(13) . . ?
C49A C48A H48A 120.0 . . ?
O1 C10 C9 119.3(9) . . ?
O1 C10 C5 119.5(9) . . ?
C5 C10 C9 121.2(10) . . ?
C41 C46 H46 121.2 . . ?
C45 C46 C41 117.5(12) . . ?
C45 C46 H46 121.2 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C15A C14A H14A 117.8 . . ?
C13A C14A C15A 124.3(10) . . ?
C13A C14A H14A 117.8 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C47 C52 H52 119.3 . . ?
C47 C52 C51 121.4(11) . . ?
C51 C52 H52 119.3 . . ?
C12A C13A C14A 118.5(10) . . ?
C12A C13A C25A 118.8(10) . . ?
C14A C13A C25A 122.6(9) . . ?
C41A C46A H46A 119.2 . . ?
C45A C46A C41A 121.5(14) . . ?
C45A C46A H46A 119.2 . . ?
C47A C52A H52A 119.0 . . ?
C51A C52A C47A 122.1(12) . . ?
C51A C52A H52A 119.0 . . ?
C9 C8 H8 118.7 . . ?
C9 C8 C7 122.5(10) . . ?
C7 C8 H8 118.7 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C55 C54 C53 121.6(13) . . ?
C15 C14 H14 116.7 . . ?
C15 C14 C13 126.6(10) . . ?
C13 C14 H14 116.7 . . ?
C6 C7 C8 118.5(10) . . ?
C6 C7 C17 120.2(10) . . ?
C8 C7 C17 121.3(10) . . ?
C54A C53A C40A 119.8(10) . . ?
C58A C53A C40A 120.8(11) . . ?
C58A C53A C54A 119.3(11) . . ?
C6A C7A C8A 117.2(9) . . ?
C6A C7A C17A 122.7(10) . . ?
C8A C7A C17A 120.0(10) . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C53A C58A H58A 119.8 . . ?
C53A C58A C57A 120.3(14) . . ?
C57A C58A H58A 119.8 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C12 C13 C25 119.4(9) . . ?
C14 C13 C12 116.4(9) . . ?
C14 C13 C25 124.1(10) . . ?
O2A C16A C11A 118.8(9) . . ?
O2A C16A C15A 122.6(9) . . ?
C15A C16A C11A 118.5(10) . . ?
C7 C17 C19 103.8(16) . . ?
C18 C17 C7 113.8(12) . . ?
C18 C17 C19 104.2(17) . . ?
C20 C17 C7 114.1(13) . . ?
C20 C17 C18 113.8(15) . . ?
C20 C17 C19 105.8(18) . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
C42A C43A H43A 118.4 . . ?
C44A C43A C42A 123.2(16) . . ?
C44A C43A H43A 118.4 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(13) . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C48A C49A H49A 119.1 . . ?
C50A C49A C48A 121.8(13) . . ?
C50A C49A H49A 119.1 . . ?
C28A C25A C13A 109.5(9) . . ?
C28A C25A C27A 108.6(10) . . ?
C28A C25A C26A 109.8(10) . . ?
C13A C25A C27A 109.4(8) . . ?
C13A C25A C26A 113.6(10) . . ?
C26A C25A C27A 105.9(9) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(12) . . ?
C44 C43 H43 120.0 . . ?
C7A C17A C18A 104.4(12) . . ?
C20A C17A C7A 109.2(12) . . ?
C20A C17A C18A 104.8(14) . . ?
C19A C17A C7A 114.5(12) . . ?
C19A C17A C18A 108.8(14) . . ?
C19A C17A C20A 114.2(14) . . ?
C54A C55A H55A 118.1 . . ?
C56A C55A C54A 123.8(15) . . ?
C56A C55A H55A 118.1 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(13) . . ?
C49 C48 H48 120.1 . . ?
C27 C25 C13 107.4(9) . . ?
C26 C25 C27 109.4(11) . . ?
C26 C25 C13 109.0(9) . . ?
C28 C25 C27 108.8(11) . . ?
C28 C25 C13 112.1(10) . . ?
C28 C25 C26 110.1(10) . . ?
C58A C57A H57A 119.3 . . ?
C58A C57A C56A 121.5(14) . . ?
C56A C57A H57A 119.3 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(13) . . ?
C57 C56 H56 120.4 . . ?
C52A C51A H51A 120.7 . . ?
C52A C51A C50A 118.6(12) . . ?
C50A C51A H51A 120.7 . . ?
C54 C53 C40 122.5(11) . . ?
C58 C53 C40 121.1(11) . . ?
C58 C53 C54 116.3(12) . . ?
C49A C50A C51A 119.3(12) . . ?
C49A C50A H50A 120.3 . . ?
C51A C50A H50A 120.3 . . ?
C53 C58 H58 119.9 . . ?
C53 C58 C57 120.2(14) . . ?
C57 C58 H58 119.9 . . ?
C54 C55 H55 117.9 . . ?
C56 C55 C54 124.2(16) . . ?
C56 C55 H55 117.9 . . ?
C46A C45A H45A 119.3 . . ?
C46A C45A C44A 121.3(15) . . ?
C44A C45A H45A 119.3 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(12) . . ?
C45 C44 H44 120.6 . . ?
C55A C56A C57A 116.0(13) . . ?
C55A C56A H56A 122.0 . . ?
C57A C56A H56A 122.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.7(13) . . ?
C50 C51 H51 120.6 . . ?
C43A C44A C45A 117.8(14) . . ?
C43A C44A H44A 121.1 . . ?
C45A C44A H44A 121.1 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C56 C57 C58 118.3(14) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C49 C50 C51 120.6(12) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C45 H45 117.9 . . ?
C44 C45 C46 124.3(14) . . ?
C44 C45 H45 117.9 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N3A C61A H61A 109.5 . . ?
N3A C61A H61B 109.5 . . ?
N3A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N3 C61 H61D 109.5 . . ?
N3 C61 H61E 109.5 . . ?
N3 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 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
Mo1A S40A C40A C47A -121.6(7) . . . . ?
Mo1A S40A C40A C41A 125.7(6) . . . . ?
Mo1A S40A C40A C53A 2.9(8) . . . . ?
Mo1A O1A C10A C9A -148.2(9) . . . . ?
Mo1A O1A C10A C5A 34.4(15) . . . . ?
Mo1A O2A C16A C11A -34.7(15) . . . . ?
Mo1A O2A C16A C15A 144.0(9) . . . . ?
Mo1A C3 N1A N2A 159.0(8) . . . . ?
Mo1A C3 N1A C11A -23.0(16) . . . . ?
Mo1 S40 C40 C47 -124.6(7) . . . . ?
Mo1 S40 C40 C41 118.8(7) . . . . ?
Mo1 S40 C40 C53 -2.6(8) . . . . ?
Mo1 O2 C16 C15 -146.7(8) . . . . ?
Mo1 O2 C16 C11 36.0(15) . . . . ?
Mo1 O1 C10 C9 146.4(9) . . . . ?
Mo1 O1 C10 C5 -33.2(15) . . . . ?
Mo1 C1 C2 N3 158.0(8) . . . . ?
Mo1 C1 C2 C5 -24.5(15) . . . . ?
Mo1 C1 N1 N2 -157.5(8) . . . . ?
Mo1 C1 N1 C11 26.8(13) . . . . ?
S40A C40A C53A C54A -79.7(11) . . . . ?
S40A C40A C53A C58A 96.7(11) . . . . ?
S40 C40 C53 C54 83.2(11) . . . . ?
S40 C40 C53 C58 -93.9(12) . . . . ?
O2 C16 C15 C29 3.4(14) . . . . ?
O2 C16 C15 C14 -178.6(9) . . . . ?
O2 C16 C11 N1 -4.1(13) . . . . ?
O2 C16 C11 C12 179.7(9) . . . . ?
N3A C2A C3 Mo1A -158.0(7) . . . . ?
N3A C2A C3 N1A 3.5(11) . . . . ?
N3A C2A C5A C6A -27.4(16) . . . . ?
N3A C2A C5A C10A 159.5(10) . . . . ?
N3A N2A N1A C3 1.0(13) . . . . ?
N3A N2A N1A C11A -177.1(10) . . . . ?
C1 C2 N3 N2 1.2(13) . . . . ?
C1 C2 N3 C61 -172.9(16) . . . . ?
C1 C2 C5 C6 -153.4(11) . . . . ?
C1 C2 C5 C10 24.4(16) . . . . ?
C1 N1 N2 N3 0.0(12) . . . . ?
C1 N1 C11 C16 -23.0(14) . . . . ?
C1 N1 C11 C12 153.3(10) . . . . ?
C2A N3A N2A N1A 1.2(13) . . . . ?
C2A C3 N1A N2A -2.7(12) . . . . ?
C2A C3 N1A C11A 175.2(10) . . . . ?
C2A C5A C6A C7A -176.5(10) . . . . ?
C2A C5A C10A O1A -4.4(14) . . . . ?
C2A C5A C10A C9A 178.2(9) . . . . ?
C3 C2A C5A C6A 153.1(10) . . . . ?
C3 C2A C5A C10A -19.9(16) . . . . ?
N2A N3A C2A C3 -3.1(12) . . . . ?
N2A N3A C2A C5A 177.4(10) . . . . ?
C11A C12A C13A C14A -0.3(15) . . . . ?
C11A C12A C13A C25A -178.8(9) . . . . ?
N1A C11A C12A C13A 176.7(9) . . . . ?
N1A C11A C16A O2A 2.9(14) . . . . ?
N1A C11A C16A C15A -175.9(9) . . . . ?
C12A C11A N1A C3 -154.8(10) . . . . ?
C12A C11A N1A N2A 22.8(16) . . . . ?
C12A C11A C16A O2A 179.3(9) . . . . ?
C12A C11A C16A C15A 0.5(15) . . . . ?
C12A C13A C25A C28A 65.8(12) . . . . ?
C12A C13A C25A C27A -53.0(13) . . . . ?
C12A C13A C25A C26A -171.0(10) . . . . ?
C2 C1 N1 N2 0.7(12) . . . . ?
C2 C1 N1 C11 -175.1(9) . . . . ?
C2 N3 N2 N1 -0.8(12) . . . . ?
C2 C5 C6 C7 178.9(10) . . . . ?
C2 C5 C10 O1 1.2(14) . . . . ?
C2 C5 C10 C9 -178.4(9) . . . . ?
C9A C8A C7A C6A 2.4(18) . . . . ?
C9A C8A C7A C17A 178.7(11) . . . . ?
C29A C15A C14A C13A -178.3(10) . . . . ?
C29A C15A C16A O2A -0.2(15) . . . . ?
C29A C15A C16A C11A 178.5(9) . . . . ?
N1 C1 C2 N3 -1.1(11) . . . . ?
N1 C1 C2 C5 176.5(10) . . . . ?
N3 C2 C5 C6 23.8(16) . . . . ?
N3 C2 C5 C10 -158.5(10) . . . . ?
C32A C29A C15A C14A 118.4(12) . . . . ?
C32A C29A C15A C16A -61.5(13) . . . . ?
C15A C14A C13A C12A -0.7(16) . . . . ?
C15A C14A C13A C25A 177.7(10) . . . . ?
C21 C9 C10 O1 -0.4(15) . . . . ?
C21 C9 C10 C5 179.2(10) . . . . ?
C21 C9 C8 C7 -177.9(10) . . . . ?
N2 N1 C11 C16 161.4(9) . . . . ?
N2 N1 C11 C12 -22.3(14) . . . . ?
C16 C15 C29 C31 -62.4(14) . . . . ?
C16 C15 C29 C30 60.5(13) . . . . ?
C16 C15 C29 C32 179.7(10) . . . . ?
C16 C15 C14 C13 1.4(16) . . . . ?
C47A C40A C53A C54A 40.9(13) . . . . ?
C47A C40A C53A C58A -142.6(11) . . . . ?
C47A C48A C49A C50A 4(2) . . . . ?
C47A C52A C51A C50A -1(2) . . . . ?
C21A C9A C10A O1A 0.1(15) . . . . ?
C21A C9A C10A C5A 177.5(10) . . . . ?
C21A C9A C8A C7A 178.7(11) . . . . ?
C12 C13 C25 C27 -64.3(12) . . . . ?
C12 C13 C25 C26 54.1(14) . . . . ?
C12 C13 C25 C28 176.3(11) . . . . ?
C41A C40A C53A C54A 159.4(10) . . . . ?
C41A C40A C53A C58A -24.1(14) . . . . ?
C41A C42A C43A C44A -3(2) . . . . ?
C41A C46A C45A C44A 2(2) . . . . ?
C47 C40 C53 C54 -156.2(10) . . . . ?
C47 C40 C53 C58 26.7(15) . . . . ?
C47 C52 C51 C50 -0.4(19) . . . . ?
C9 C8 C7 C6 -2.0(17) . . . . ?
C9 C8 C7 C17 177.9(11) . . . . ?
C5A C2A C3 Mo1A 21.5(15) . . . . ?
C5A C2A C3 N1A -177.0(10) . . . . ?
C5A C6A C7A C8A 0.0(16) . . . . ?
C5A C6A C7A C17A -176.2(10) . . . . ?
C15 C16 C11 N1 178.7(9) . . . . ?
C15 C16 C11 C12 2.5(15) . . . . ?
C15 C14 C13 C12 -2.2(17) . . . . ?
C15 C14 C13 C25 -177.9(11) . . . . ?
C6A C5A C10A O1A -177.4(9) . . . . ?
C6A C5A C10A C9A 5.1(15) . . . . ?
C6A C7A C17A C18A 86.6(15) . . . . ?
C6A C7A C17A C20A -25.0(17) . . . . ?
C6A C7A C17A C19A -154.5(14) . . . . ?
C29 C15 C14 C13 179.2(10) . . . . ?
C42 C41 C40 S40 -152.5(10) . . . . ?
C42 C41 C40 C47 89.2(13) . . . . ?
C42 C41 C40 C53 -34.0(15) . . . . ?
C42 C41 C46 C45 7.3(17) . . . . ?
C42 C43 C44 C45 -7(2) . . . . ?
C10A C9A C21A C24A 62.5(13) . . . . ?
C10A C9A C21A C23A 179.3(12) . . . . ?
C10A C9A C21A C22A -58.4(14) . . . . ?
C10A C9A C8A C7A -0.9(17) . . . . ?
C10A C5A C6A C7A -3.7(16) . . . . ?
C40A C47A C48A C49A 177.7(11) . . . . ?
C40A C47A C52A C51A -178.7(11) . . . . ?
C40A C41A C42A C43A -177.6(11) . . . . ?
C40A C41A C46A C45A 177.6(13) . . . . ?
C40A C53A C58A C57A -176.1(11) . . . . ?
C5 C2 N3 N2 -176.4(10) . . . . ?
C5 C2 N3 C61 9(2) . . . . ?
C5 C6 C7 C8 0.0(16) . . . . ?
C5 C6 C7 C17 -179.8(11) . . . . ?
C11 N1 N2 N3 176.0(9) . . . . ?
C11 C16 C15 C29 -179.4(9) . . . . ?
C11 C16 C15 C14 -1.4(14) . . . . ?
C11 C12 C13 C14 3.1(15) . . . . ?
C11 C12 C13 C25 179.0(10) . . . . ?
C41 C42 C43 C44 7(2) . . . . ?
C41 C40 C53 C54 -35.7(14) . . . . ?
C41 C40 C53 C58 147.2(11) . . . . ?
C41 C46 C45 C44 -8(2) . . . . ?
C42A C41A C40A S40A 2.5(14) . . . . ?
C42A C41A C40A C47A -112.5(12) . . . . ?
C42A C41A C40A C53A 123.3(12) . . . . ?
C42A C41A C46A C45A -4(2) . . . . ?
C42A C43A C44A C45A 1(2) . . . . ?
C6 C5 C10 O1 178.9(9) . . . . ?
C6 C5 C10 C9 -0.7(15) . . . . ?
C6 C7 C17 C18 157.6(14) . . . . ?
C6 C7 C17 C19 -89.8(18) . . . . ?
C6 C7 C17 C20 24.8(19) . . . . ?
C40 C47 C52 C51 -178.1(11) . . . . ?
C40 C47 C48 C49 178.2(11) . . . . ?
C40 C41 C46 C45 177.6(11) . . . . ?
C40 C53 C58 C57 179.4(11) . . . . ?
C54A C53A C58A C57A 0.4(17) . . . . ?
C54A C55A C56A C57A 2.1(19) . . . . ?
C8A C9A C21A C24A -117.2(12) . . . . ?
C8A C9A C21A C23A -0.3(17) . . . . ?
C8A C9A C21A C22A 122.0(12) . . . . ?
C8A C9A C10A O1A 179.8(10) . . . . ?
C8A C9A C10A C5A -2.8(15) . . . . ?
C8A C7A C17A C18A -89.5(15) . . . . ?
C8A C7A C17A C20A 158.9(13) . . . . ?
C8A C7A C17A C19A 29.4(18) . . . . ?
C48A C47A C40A S40A 146.7(10) . . . . ?
C48A C47A C40A C41A -97.5(13) . . . . ?
C48A C47A C40A C53A 25.4(15) . . . . ?
C48A C47A C52A C51A -0.1(19) . . . . ?
C48A C49A C50A C51A -5(2) . . . . ?
C10 C9 C8 C7 2.5(16) . . . . ?
C10 C5 C6 C7 1.3(16) . . . . ?
C46 C41 C40 S40 37.8(12) . . . . ?
C46 C41 C40 C47 -80.4(12) . . . . ?
C46 C41 C40 C53 156.3(10) . . . . ?
C31A C29A C15A C14A -120.1(11) . . . . ?
C31A C29A C15A C16A 60.0(13) . . . . ?
C14A C15A C16A O2A 179.8(9) . . . . ?
C14A C15A C16A C11A -1.4(14) . . . . ?
C14A C13A C25A C28A -112.6(12) . . . . ?
C14A C13A C25A C27A 128.5(11) . . . . ?
C14A C13A C25A C26A 10.5(15) . . . . ?
C52 C47 C40 S40 -7.7(14) . . . . ?
C52 C47 C40 C41 109.6(12) . . . . ?
C52 C47 C40 C53 -127.0(12) . . . . ?
C52 C47 C48 C49 -0.2(19) . . . . ?
C52 C51 C50 C49 1(2) . . . . ?
C46A C41A C40A S40A -178.9(10) . . . . ?
C46A C41A C40A C47A 66.1(13) . . . . ?
C46A C41A C40A C53A -58.1(14) . . . . ?
C46A C41A C42A C43A 3.8(18) . . . . ?
C46A C45A C44A C43A -1(2) . . . . ?
C52A C47A C40A S40A -34.7(13) . . . . ?
C52A C47A C40A C41A 81.1(13) . . . . ?
C52A C47A C40A C53A -156.0(10) . . . . ?
C52A C47A C48A C49A -0.9(18) . . . . ?
C52A C51A C50A C49A 4(2) . . . . ?
C8 C9 C10 O1 179.2(9) . . . . ?
C8 C9 C10 C5 -1.2(15) . . . . ?
C8 C7 C17 C18 -22.3(19) . . . . ?
C8 C7 C17 C19 90.3(17) . . . . ?
C8 C7 C17 C20 -155.0(14) . . . . ?
C22 C21 C9 C10 178.3(11) . . . . ?
C22 C21 C9 C8 -1.3(16) . . . . ?
C54 C53 C58 C57 2.2(17) . . . . ?
C14 C15 C29 C31 119.9(12) . . . . ?
C14 C15 C29 C30 -117.2(13) . . . . ?
C14 C15 C29 C32 1.9(16) . . . . ?
C14 C13 C25 C27 111.3(12) . . . . ?
C14 C13 C25 C26 -130.3(12) . . . . ?
C14 C13 C25 C28 -8.2(16) . . . . ?
C53A C54A C55A C56A -3.1(18) . . . . ?
C53A C58A C57A C56A -1.4(19) . . . . ?
C23 C21 C9 C10 60.5(14) . . . . ?
C23 C21 C9 C8 -119.1(12) . . . . ?
C58A C57A C56A C55A 0.2(19) . . . . ?
C13 C12 C11 N1 -179.5(9) . . . . ?
C13 C12 C11 C16 -3.3(15) . . . . ?
C16A C11A N1A C3 21.7(16) . . . . ?
C16A C11A N1A N2A -160.6(10) . . . . ?
C16A C11A C12A C13A 0.4(15) . . . . ?
C16A C15A C14A C13A 1.6(16) . . . . ?
C24 C21 C9 C10 -63.0(14) . . . . ?
C24 C21 C9 C8 117.4(12) . . . . ?
C43 C42 C41 C40 -177.1(12) . . . . ?
C43 C42 C41 C46 -7.3(18) . . . . ?
C43 C44 C45 C46 7(2) . . . . ?
C55A C54A C53A C40A 178.2(10) . . . . ?
C55A C54A C53A C58A 1.7(16) . . . . ?
C48 C47 C40 S40 174.0(9) . . . . ?
C48 C47 C40 C41 -68.7(12) . . . . ?
C48 C47 C40 C53 54.7(14) . . . . ?
C48 C47 C52 C51 0.2(18) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C53 C54 C55 C56 -2.3(19) . . . . ?
C53 C58 C57 C56 -3.1(19) . . . . ?
C55 C54 C53 C40 -176.8(10) . . . . ?
C55 C54 C53 C58 0.4(17) . . . . ?
C55 C56 C57 C58 1.4(19) . . . . ?
C30A C29A C15A C14A 1.0(15) . . . . ?
C30A C29A C15A C16A -178.9(10) . . . . ?
C57 C56 C55 C54 1(2) . . . . ?
C50 C49 C48 C47 0(2) . . . . ?
C61A N3A C2A C3 176.0(18) . . . . ?
C61A N3A C2A C5A -4(2) . . . . ?
C61A N3A N2A N1A -178.0(14) . . . . ?
C61 N3 N2 N1 174.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.232 0.438 0.003 252.2 70.9 '1.5 C6H14'
2 -0.029 0.447 0.358 10.5 1.2 ?
3 -0.074 0.871 0.644 10.6 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.826(3)
2 0.174(3)

####################################################################### 
# 
# 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_sh_333n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364760'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H53 Mo N3 O3'
_chemical_formula_sum            'C39 H53 Mo N3 O3'
_chemical_formula_weight         707.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8275(12)
_cell_length_b                   19.533(4)
_cell_length_c                   31.857(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3626.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    833
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      17.206
_cell_measurement_theta_min      2.181
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7834.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2076
_diffrn_reflns_av_unetI/netI     0.1844
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35165
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3816
_reflns_number_total             6425
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1459
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(8)
 0.44(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C15(H15), C4(H4), C5(H5), C11(H11), C17(H17)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C41(H41A,H41B,
 H41C), C29(H29A,H29B,H29C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C31(H31A,
 H31B,H31C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C42(H42A,H42B,H42C),
 C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29931(16) 0.33392(5) 0.66833(3) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.3968(12) 0.3099(3) 0.7248(2) 0.0340(19) Uani 1 1 d . . . . .
O2 O 0.4089(12) 0.3654(3) 0.6135(2) 0.036(2) Uani 1 1 d . . . . .
O40 O 0.2367(12) 0.2431(3) 0.6512(2) 0.0354(19) Uani 1 1 d . . . . .
N1 N 0.6287(14) 0.4338(4) 0.7238(3) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.6262(14) 0.4660(4) 0.6586(3) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.8109(19) 0.5003(4) 0.6782(3) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.813(2) 0.4800(4) 0.7198(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.205(2) 0.3859(5) 0.5317(3) 0.035(3) Uani 1 1 d . . . . .
C8 C 0.5394(18) 0.4051(5) 0.7618(3) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.9893(18) 0.5392(5) 0.6614(4) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.993071 0.551669 0.632534 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5206(18) 0.4239(5) 0.6866(4) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.546(2) 0.4534(6) 0.8779(4) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.4197(17) 0.3431(5) 0.7616(3) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.182(2) 0.2525(5) 0.7993(3) 0.037(3) Uani 1 1 d . . . . .
C9 C 0.5725(18) 0.4411(5) 0.7989(3) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.649657 0.483952 0.798544 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4870(17) 0.5587(5) 0.5603(3) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.3265(19) 0.3180(5) 0.7990(3) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.527(2) 0.6310(5) 0.5418(4) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.4259(19) 0.4284(5) 0.5957(3) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.3562(19) 0.3222(5) 0.5244(3) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.493406 0.335289 0.508533 0.065 Uiso 1 1 calc R U . . .
H34B H 0.269160 0.287996 0.508539 0.065 Uiso 1 1 calc R U . . .
H34C H 0.401940 0.302939 0.551547 0.065 Uiso 1 1 calc R U . . .
C6 C 0.9876(19) 0.4982(5) 0.7466(3) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.988556 0.483262 0.774953 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5646(18) 0.5450(5) 0.6002(3) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.634931 0.580434 0.616061 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1589(19) 0.5585(5) 0.6888(3) 0.037(3) Uani 1 1 d . . . . .
H4 H 1.280051 0.586518 0.678590 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0339(18) 0.2616(5) 0.7720(3) 0.041(3) Uani 1 1 d . . . . .
H25A H -0.125540 0.299773 0.782804 0.061 Uiso 1 1 calc R U . . .
H25B H -0.125256 0.219514 0.772706 0.061 Uiso 1 1 calc R U . . .
H25C H 0.011844 0.271333 0.742955 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3363(18) 0.4406(5) 0.5555(3) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.4913(17) 0.4141(5) 0.8373(4) 0.032(3) Uani 1 1 d . . . . .
N10 N 0.0498(14) 0.3714(4) 0.6748(3) 0.038(2) Uani 1 1 d . . . . .
C5 C 1.162(2) 0.5390(5) 0.7309(4) 0.038(3) Uani 1 1 d . . . . .
H5 H 1.283428 0.553657 0.748776 0.046 Uiso 1 1 calc R U . . .
C26 C 0.327(2) 0.1908(5) 0.7842(3) 0.047(3) Uani 1 1 d . . . . .
H26A H 0.385948 0.200072 0.755947 0.070 Uiso 1 1 calc R U . . .
H26B H 0.230594 0.149668 0.783530 0.070 Uiso 1 1 calc R U . . .
H26C H 0.455508 0.183597 0.803482 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5419(17) 0.4799(6) 0.6178(3) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.3717(17) 0.3532(5) 0.8360(4) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.317547 0.334470 0.861670 0.044 Uiso 1 1 calc R U . . .
C40 C 0.050(2) 0.1958(5) 0.6434(4) 0.039(3) Uani 1 1 d . . . . .
C41 C -0.181(2) 0.2312(6) 0.6459(4) 0.059(3) Uani 1 1 d . . . . .
H41A H -0.303103 0.198280 0.639277 0.088 Uiso 1 1 calc R U . . .
H41B H -0.185785 0.268936 0.625629 0.088 Uiso 1 1 calc R U . . .
H41C H -0.204519 0.249189 0.674263 0.088 Uiso 1 1 calc R U . . .
C29 C 0.792(2) 0.6423(6) 0.5415(4) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.846980 0.647475 0.570445 0.083 Uiso 1 1 calc R U . . .
H29B H 0.828397 0.683733 0.525525 0.083 Uiso 1 1 calc R U . . .
H29C H 0.867273 0.602773 0.528509 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3761(18) 0.5063(5) 0.5389(3) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.323372 0.515525 0.511282 0.047 Uiso 1 1 calc R U . . .
C22 C 0.805(2) 0.4610(5) 0.8822(3) 0.046(3) Uani 1 1 d . . . . .
H22A H 0.876947 0.415675 0.881191 0.069 Uiso 1 1 calc R U . . .
H22B H 0.840994 0.482995 0.909057 0.069 Uiso 1 1 calc R U . . .
H22C H 0.863572 0.489180 0.859136 0.069 Uiso 1 1 calc R U . . .
C27 C 0.090(2) 0.2341(6) 0.8433(3) 0.053(4) Uani 1 1 d . . . . .
H27A H 0.219387 0.229653 0.862892 0.080 Uiso 1 1 calc R U . . .
H27B H 0.006649 0.190691 0.841952 0.080 Uiso 1 1 calc R U . . .
H27C H -0.012854 0.270363 0.853110 0.080 Uiso 1 1 calc R U . . .
C31 C 0.410(2) 0.6853(5) 0.5684(4) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.243996 0.677736 0.568155 0.075 Uiso 1 1 calc R U . . .
H31B H 0.444341 0.730661 0.556868 0.075 Uiso 1 1 calc R U . . .
H31C H 0.467293 0.682422 0.597255 0.075 Uiso 1 1 calc R U . . .
C21 C 0.430(2) 0.5235(5) 0.8773(4) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.467953 0.547006 0.851000 0.070 Uiso 1 1 calc R U . . .
H21B H 0.484936 0.550752 0.901087 0.070 Uiso 1 1 calc R U . . .
H21C H 0.263610 0.517676 0.879335 0.070 Uiso 1 1 calc R U . . .
C23 C 0.460(2) 0.4144(6) 0.9170(3) 0.050(4) Uani 1 1 d . . . . .
H23A H 0.293078 0.409484 0.915626 0.075 Uiso 1 1 calc R U . . .
H23B H 0.501824 0.439977 0.942382 0.075 Uiso 1 1 calc R U . . .
H23C H 0.531412 0.368956 0.917927 0.075 Uiso 1 1 calc R U . . .
C42 C 0.068(2) 0.1397(5) 0.6761(4) 0.053(4) Uani 1 1 d . . . . .
H42A H 0.025746 0.157996 0.703679 0.080 Uiso 1 1 calc R U . . .
H42B H 0.226080 0.122574 0.677054 0.080 Uiso 1 1 calc R U . . .
H42C H -0.035893 0.102091 0.668729 0.080 Uiso 1 1 calc R U . . .
C35 C -0.0114(19) 0.3673(6) 0.5556(4) 0.048(3) Uani 1 1 d . . . . .
H35A H -0.094344 0.331396 0.540343 0.072 Uiso 1 1 calc R U . . .
H35B H -0.109217 0.407864 0.558173 0.072 Uiso 1 1 calc R U . . .
H35C H 0.029594 0.350607 0.583596 0.072 Uiso 1 1 calc R U . . .
C30 C 0.445(2) 0.6367(6) 0.4971(3) 0.056(4) Uani 1 1 d . . . . .
H30A H 0.524307 0.602590 0.479766 0.084 Uiso 1 1 calc R U . . .
H30B H 0.478721 0.682658 0.486394 0.084 Uiso 1 1 calc R U . . .
H30C H 0.279306 0.628529 0.495953 0.084 Uiso 1 1 calc R U . . .
C33 C 0.130(2) 0.4103(6) 0.4884(4) 0.056(4) Uani 1 1 d . . . . .
H33A H 0.265321 0.423582 0.472041 0.084 Uiso 1 1 calc R U . . .
H33B H 0.027591 0.449705 0.491428 0.084 Uiso 1 1 calc R U . . .
H33C H 0.049109 0.373164 0.473946 0.084 Uiso 1 1 calc R U . . .
C43 C 0.090(2) 0.1701(6) 0.5990(3) 0.056(3) Uani 1 1 d . . . . .
H43A H -0.017669 0.132855 0.592851 0.084 Uiso 1 1 calc R U . . .
H43B H 0.247563 0.153283 0.596411 0.084 Uiso 1 1 calc R U . . .
H43C H 0.065268 0.207677 0.579112 0.084 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 1.945(7) . ?
Mo1 O2 1.959(8) . ?
Mo1 O40 1.892(6) . ?
Mo1 C1 2.256(11) . ?
Mo1 N10 1.641(8) . ?
O1 C13 1.345(11) . ?
O2 C19 1.357(11) . ?
O40 C40 1.450(12) . ?
N1 C7 1.407(12) . ?
N1 C8 1.433(13) . ?
N1 C1 1.356(13) . ?
N2 C2 1.413(13) . ?
N2 C1 1.362(12) . ?
N2 C14 1.414(13) . ?
C2 C7 1.383(12) . ?
C2 C3 1.396(14) . ?
C7 C6 1.376(14) . ?
C32 C34 1.539(14) . ?
C32 C18 1.516(14) . ?
C32 C35 1.519(15) . ?
C32 C33 1.523(14) . ?
C8 C13 1.398(14) . ?
C8 C9 1.389(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(14) . ?
C20 C10 1.540(15) . ?
C20 C22 1.522(15) . ?
C20 C21 1.526(15) . ?
C20 C23 1.543(15) . ?
C13 C12 1.399(14) . ?
C24 C12 1.531(14) . ?
C24 C25 1.541(15) . ?
C24 C26 1.548(14) . ?
C24 C27 1.543(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(14) . ?
C16 C28 1.548(14) . ?
C16 C15 1.376(13) . ?
C16 C17 1.388(14) . ?
C12 C11 1.390(14) . ?
C28 C29 1.563(17) . ?
C28 C31 1.517(15) . ?
C28 C30 1.506(15) . ?
C19 C18 1.405(14) . ?
C19 C14 1.403(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(15) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C17 1.407(13) . ?
C10 C11 1.378(13) . ?
C5 H5 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 0.9500 . ?
C40 C41 1.516(16) . ?
C40 C42 1.515(14) . ?
C40 C43 1.520(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O1 Mo1 O2 143.7(3) . . ?
O1 Mo1 C1 77.4(3) . . ?
O2 Mo1 C1 78.4(3) . . ?
O40 Mo1 O1 95.5(3) . . ?
O40 Mo1 O2 95.8(3) . . ?
O40 Mo1 C1 156.2(3) . . ?
N10 Mo1 O1 104.4(4) . . ?
N10 Mo1 O2 105.2(4) . . ?
N10 Mo1 O40 106.5(4) . . ?
N10 Mo1 C1 97.3(4) . . ?
C13 O1 Mo1 135.9(6) . . ?
C19 O2 Mo1 132.9(6) . . ?
C40 O40 Mo1 142.4(6) . . ?
C7 N1 C8 127.2(9) . . ?
C1 N1 C7 111.5(9) . . ?
C1 N1 C8 120.9(9) . . ?
C2 N2 C14 125.5(8) . . ?
C1 N2 C2 109.8(9) . . ?
C1 N2 C14 124.1(9) . . ?
C7 C2 N2 107.1(9) . . ?
C7 C2 C3 121.3(10) . . ?
C3 C2 N2 130.9(9) . . ?
C2 C7 N1 105.4(9) . . ?
C6 C7 N1 132.4(10) . . ?
C6 C7 C2 121.7(10) . . ?
C18 C32 C34 110.9(9) . . ?
C18 C32 C35 109.7(9) . . ?
C18 C32 C33 112.1(9) . . ?
C35 C32 C34 110.9(9) . . ?
C35 C32 C33 106.8(10) . . ?
C33 C32 C34 106.3(9) . . ?
C13 C8 N1 121.0(10) . . ?
C9 C8 N1 118.1(9) . . ?
C9 C8 C13 120.9(10) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 C2 116.2(11) . . ?
C4 C3 H3 121.9 . . ?
N1 C1 Mo1 127.1(8) . . ?
N1 C1 N2 106.1(9) . . ?
N2 C1 Mo1 124.0(8) . . ?
C10 C20 C23 111.5(10) . . ?
C22 C20 C10 109.2(9) . . ?
C22 C20 C21 110.6(10) . . ?
C22 C20 C23 107.3(10) . . ?
C21 C20 C10 110.1(10) . . ?
C21 C20 C23 108.1(10) . . ?
O1 C13 C8 118.2(9) . . ?
O1 C13 C12 122.3(9) . . ?
C8 C13 C12 119.5(10) . . ?
C12 C24 C25 110.4(8) . . ?
C12 C24 C26 110.4(9) . . ?
C12 C24 C27 113.0(9) . . ?
C25 C24 C26 111.0(9) . . ?
C25 C24 C27 105.0(9) . . ?
C27 C24 C26 106.9(9) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(10) . . ?
C10 C9 H9 120.0 . . ?
C15 C16 C28 118.7(9) . . ?
C15 C16 C17 117.6(9) . . ?
C17 C16 C28 123.7(10) . . ?
C13 C12 C24 120.7(9) . . ?
C11 C12 C13 118.4(10) . . ?
C11 C12 C24 120.8(9) . . ?
C16 C28 C29 106.2(9) . . ?
C31 C28 C16 111.0(9) . . ?
C31 C28 C29 110.3(10) . . ?
C30 C28 C16 112.4(9) . . ?
C30 C28 C29 107.3(10) . . ?
C30 C28 C31 109.6(10) . . ?
O2 C19 C18 120.5(10) . . ?
O2 C19 C14 118.4(10) . . ?
C14 C19 C18 121.0(10) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C6 H6 121.0 . . ?
C7 C6 C5 118.1(10) . . ?
C5 C6 H6 121.0 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.1(10) . . ?
C14 C15 H15 119.4 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(11) . . ?
C5 C4 H4 118.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C18 C32 121.5(9) . . ?
C19 C18 C17 115.8(10) . . ?
C17 C18 C32 122.7(10) . . ?
C9 C10 C20 118.1(9) . . ?
C11 C10 C20 124.0(11) . . ?
C11 C10 C9 117.9(10) . . ?
C6 C5 C4 119.5(10) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C14 N2 119.4(10) . . ?
C15 C14 N2 120.7(9) . . ?
C15 C14 C19 119.9(10) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 C12 123.2(11) . . ?
C10 C11 H11 118.4 . . ?
O40 C40 C41 111.6(8) . . ?
O40 C40 C42 106.9(9) . . ?
O40 C40 C43 104.7(9) . . ?
C41 C40 C43 109.5(10) . . ?
C42 C40 C41 110.9(11) . . ?
C42 C40 C43 113.0(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C17 C18 124.4(10) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Mo1 O1 C13 C8 -49.6(13) . . . . ?
Mo1 O1 C13 C12 129.8(9) . . . . ?
Mo1 O2 C19 C18 -129.4(9) . . . . ?
Mo1 O2 C19 C14 52.9(14) . . . . ?
Mo1 O40 C40 C41 7.6(16) . . . . ?
Mo1 O40 C40 C42 -113.9(10) . . . . ?
Mo1 O40 C40 C43 126.0(10) . . . . ?
O1 Mo1 O40 C40 104.0(10) . . . . ?
O1 C13 C12 C24 -3.1(15) . . . . ?
O1 C13 C12 C11 175.7(9) . . . . ?
O2 Mo1 O40 C40 -110.5(10) . . . . ?
O2 C19 C18 C32 3.9(16) . . . . ?
O2 C19 C18 C17 -176.1(9) . . . . ?
O2 C19 C14 N2 -3.4(15) . . . . ?
O2 C19 C14 C15 179.3(9) . . . . ?
N1 C7 C6 C5 171.3(10) . . . . ?
N1 C8 C13 O1 2.1(13) . . . . ?
N1 C8 C13 C12 -177.3(9) . . . . ?
N1 C8 C9 C10 -178.7(9) . . . . ?
N2 C2 C7 N1 0.2(10) . . . . ?
N2 C2 C7 C6 172.6(9) . . . . ?
N2 C2 C3 C4 -172.0(9) . . . . ?
C2 N2 C1 Mo1 -159.1(7) . . . . ?
C2 N2 C1 N1 3.0(10) . . . . ?
C2 N2 C14 C19 155.3(9) . . . . ?
C2 N2 C14 C15 -27.4(15) . . . . ?
C2 C7 C6 C5 1.2(15) . . . . ?
C2 C3 C4 C5 2.3(15) . . . . ?
C7 N1 C8 C13 -156.0(9) . . . . ?
C7 N1 C8 C9 24.8(14) . . . . ?
C7 N1 C1 Mo1 158.4(7) . . . . ?
C7 N1 C1 N2 -2.9(11) . . . . ?
C7 C2 C3 C4 -2.9(14) . . . . ?
C7 C6 C5 C4 -1.8(15) . . . . ?
C32 C18 C17 C16 177.4(10) . . . . ?
C8 N1 C7 C2 -171.3(9) . . . . ?
C8 N1 C7 C6 17.4(17) . . . . ?
C8 N1 C1 Mo1 -28.1(13) . . . . ?
C8 N1 C1 N2 170.6(8) . . . . ?
C8 C13 C12 C24 176.2(9) . . . . ?
C8 C13 C12 C11 -4.9(15) . . . . ?
C8 C9 C10 C20 176.0(10) . . . . ?
C8 C9 C10 C11 -2.8(14) . . . . ?
C3 C2 C7 N1 -171.2(8) . . . . ?
C3 C2 C7 C6 1.2(15) . . . . ?
C3 C4 C5 C6 0.0(15) . . . . ?
C1 Mo1 O40 C40 175.2(11) . . . . ?
C1 N1 C7 C2 1.7(11) . . . . ?
C1 N1 C7 C6 -169.6(11) . . . . ?
C1 N1 C8 C13 31.6(14) . . . . ?
C1 N1 C8 C9 -147.5(9) . . . . ?
C1 N2 C2 C7 -2.0(11) . . . . ?
C1 N2 C2 C3 168.3(10) . . . . ?
C1 N2 C14 C19 -34.0(15) . . . . ?
C1 N2 C14 C15 143.3(10) . . . . ?
C20 C10 C11 C12 -179.1(10) . . . . ?
C13 C8 C9 C10 2.1(15) . . . . ?
C13 C12 C11 C10 4.4(15) . . . . ?
C24 C12 C11 C10 -176.8(9) . . . . ?
C9 C8 C13 O1 -178.8(9) . . . . ?
C9 C8 C13 C12 1.8(14) . . . . ?
C9 C10 C11 C12 -0.5(15) . . . . ?
C16 C15 C14 N2 178.8(9) . . . . ?
C16 C15 C14 C19 -3.9(16) . . . . ?
C28 C16 C15 C14 -177.4(9) . . . . ?
C28 C16 C17 C18 -179.2(10) . . . . ?
C19 C18 C17 C16 -2.7(16) . . . . ?
C34 C32 C18 C19 -59.9(13) . . . . ?
C34 C32 C18 C17 120.0(11) . . . . ?
C15 C16 C28 C29 59.5(13) . . . . ?
C15 C16 C28 C31 -60.3(13) . . . . ?
C15 C16 C28 C30 176.5(10) . . . . ?
C15 C16 C17 C18 0.5(16) . . . . ?
C25 C24 C12 C13 -61.6(13) . . . . ?
C25 C24 C12 C11 119.7(11) . . . . ?
C18 C19 C14 N2 178.9(9) . . . . ?
C18 C19 C14 C15 1.6(16) . . . . ?
N10 Mo1 O40 C40 -2.8(11) . . . . ?
C26 C24 C12 C13 61.6(13) . . . . ?
C26 C24 C12 C11 -117.2(11) . . . . ?
C14 N2 C2 C7 169.9(9) . . . . ?
C14 N2 C2 C3 -19.9(16) . . . . ?
C14 N2 C1 Mo1 28.9(13) . . . . ?
C14 N2 C1 N1 -169.0(9) . . . . ?
C14 C19 C18 C32 -178.5(10) . . . . ?
C14 C19 C18 C17 1.6(15) . . . . ?
C17 C16 C28 C29 -120.8(11) . . . . ?
C17 C16 C28 C31 119.4(11) . . . . ?
C17 C16 C28 C30 -3.7(15) . . . . ?
C17 C16 C15 C14 2.9(15) . . . . ?
C22 C20 C10 C9 -57.6(13) . . . . ?
C22 C20 C10 C11 121.1(11) . . . . ?
C27 C24 C12 C13 -178.8(10) . . . . ?
C27 C24 C12 C11 2.5(14) . . . . ?
C21 C20 C10 C9 64.1(12) . . . . ?
C21 C20 C10 C11 -117.3(11) . . . . ?
C23 C20 C10 C9 -175.9(10) . . . . ?
C23 C20 C10 C11 2.7(15) . . . . ?
C35 C32 C18 C19 63.0(13) . . . . ?
C35 C32 C18 C17 -117.1(11) . . . . ?
C33 C32 C18 C19 -178.6(10) . . . . ?
C33 C32 C18 C17 1.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(8)
2 0.44(8)

####################################################################### 
# 
# 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_sh_289n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364761'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H55 Mo N3 O3'
_chemical_formula_sum            'C44 H55 Mo N3 O3'
_chemical_formula_weight         769.85
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.202(4)
_cell_length_b                   13.0643(10)
_cell_length_c                   18.5211(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.051(3)
_cell_angle_gamma                90
_cell_volume                     8022.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5487
_reflns_number_total             8212
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+26.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C35 \\sim C32-C35A
 with sigma of 0.02
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 C32-C34 \\sim C32-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C17(H17), C11(H11), C4(H4), C44(H44), C9(H9), C6(H6),
 C5(H5), C42(H42)
5.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C23(H23A,
 H23B,H23C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
 C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35A(H35D,H35E,H35F), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36042(2) 0.86025(3) 0.69398(2) 0.02246(11) Uani 1 1 d . . . . .
O40 O 0.38181(9) 0.9348(2) 0.61515(15) 0.0269(7) Uani 1 1 d . . . . .
O2 O 0.33649(9) 0.9749(2) 0.74274(15) 0.0249(7) Uani 1 1 d . . . . .
O1 O 0.40968(9) 0.7762(2) 0.70335(15) 0.0256(7) Uani 1 1 d . . . . .
N1 N 0.38040(11) 0.7257(3) 0.83402(17) 0.0225(8) Uani 1 1 d . . . . .
N2 N 0.33944(10) 0.8478(2) 0.86044(16) 0.0198(7) Uani 1 1 d . . . . .
N10 N 0.32390(12) 0.7843(3) 0.66242(19) 0.0321(9) Uani 1 1 d . . . . .
C1 C 0.35685(13) 0.8010(3) 0.8047(2) 0.0214(9) Uani 1 1 d . . . . .
C19 C 0.30597(13) 0.9833(3) 0.7892(2) 0.0235(9) Uani 1 1 d . . . . .
C14 C 0.30718(12) 0.9193(3) 0.8500(2) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.34946(13) 0.8344(3) 0.9984(2) 0.0228(9) Uani 1 1 d . . . . .
H3 H 0.331596 0.887671 1.010605 0.027 Uiso 1 1 calc R U . . .
C7 C 0.38037(13) 0.7275(3) 0.9097(2) 0.0235(9) Uani 1 1 d . . . . .
C13 C 0.41530(13) 0.6792(3) 0.7270(2) 0.0232(9) Uani 1 1 d . . . . .
C15 C 0.27592(13) 0.9204(3) 0.8972(2) 0.0238(9) Uani 1 1 d . . . . .
H15 H 0.276089 0.873106 0.936163 0.029 Uiso 1 1 calc R U . . .
C40 C 0.39506(13) 0.9519(3) 0.5484(2) 0.0234(9) Uani 1 1 d . . . . .
C17 C 0.24561(13) 1.0563(3) 0.8298(2) 0.0290(10) Uani 1 1 d . . . . .
H17 H 0.224885 1.106286 0.824638 0.035 Uiso 1 1 calc R U . . .
C10 C 0.42005(13) 0.4748(3) 0.7762(2) 0.0258(9) Uani 1 1 d . . . . .
C8 C 0.39993(12) 0.6497(3) 0.7923(2) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.35399(13) 0.8056(3) 0.9266(2) 0.0228(9) Uani 1 1 d . . . . .
C16 C 0.24459(13) 0.9899(3) 0.8878(2) 0.0261(10) Uani 1 1 d . . . . .
C18 C 0.27483(14) 1.0553(3) 0.7783(2) 0.0282(10) Uani 1 1 d . . . . .
C11 C 0.43915(14) 0.5073(3) 0.7149(2) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.454268 0.458307 0.689776 0.034 Uiso 1 1 calc R U . . .
C45 C 0.37313(13) 0.9171(3) 0.4863(2) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.37218(14) 0.7815(3) 1.0506(2) 0.0292(10) Uani 1 1 d . . . . .
H4 H 0.369553 0.798852 1.099919 0.035 Uiso 1 1 calc R U . . .
C12 C 0.43741(13) 0.6075(3) 0.6881(2) 0.0253(9) Uani 1 1 d . . . . .
C44 C 0.38824(14) 0.9391(3) 0.4194(2) 0.0274(10) Uani 1 1 d . . . . .
H44 H 0.373868 0.915338 0.376896 0.033 Uiso 1 1 calc R U . . .
C9 C 0.40083(14) 0.5487(3) 0.8154(2) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.388201 0.530144 0.858376 0.030 Uiso 1 1 calc R U . . .
C6 C 0.40343(14) 0.6759(3) 0.9623(2) 0.0272(10) Uani 1 1 d . . . . .
H6 H 0.421703 0.623495 0.950101 0.033 Uiso 1 1 calc R U . . .
C5 C 0.39877(13) 0.7040(3) 1.0338(2) 0.0291(10) Uani 1 1 d . . . . .
H5 H 0.413906 0.669873 1.071565 0.035 Uiso 1 1 calc R U . . .
C41 C 0.43101(13) 1.0081(3) 0.5432(2) 0.0280(10) Uani 1 1 d . . . . .
C42 C 0.44433(14) 1.0278(3) 0.4745(2) 0.0316(11) Uani 1 1 d . . . . .
H42 H 0.468563 1.065454 0.470330 0.038 Uiso 1 1 calc R U . . .
C48 C 0.33435(14) 0.8601(4) 0.4921(2) 0.0318(10) Uani 1 1 d . . . . .
H48A H 0.322003 0.848110 0.443642 0.048 Uiso 1 1 calc R U . . .
H48B H 0.315946 0.900560 0.520392 0.048 Uiso 1 1 calc R U . . .
H48C H 0.339698 0.794315 0.516202 0.048 Uiso 1 1 calc R U . . .
C43 C 0.42358(14) 0.9945(3) 0.4122(2) 0.0288(10) Uani 1 1 d . . . . .
C47 C 0.43818(16) 1.0178(4) 0.3378(3) 0.0413(13) Uani 1 1 d . . . . .
H47A H 0.462028 0.976184 0.329368 0.062 Uiso 1 1 calc R U . . .
H47B H 0.445174 1.090530 0.334839 0.062 Uiso 1 1 calc R U . . .
H47C H 0.416774 1.001822 0.301048 0.062 Uiso 1 1 calc R U . . .
C25 C 0.48732(15) 0.7294(4) 0.6373(3) 0.0381(12) Uani 1 1 d . . . . .
H25A H 0.472571 0.787376 0.656561 0.057 Uiso 1 1 calc R U . . .
H25B H 0.500202 0.750573 0.593277 0.057 Uiso 1 1 calc R U . . .
H25C H 0.507989 0.706367 0.673389 0.057 Uiso 1 1 calc R U . . .
C24 C 0.45781(14) 0.6412(3) 0.6193(2) 0.0292(10) Uani 1 1 d . . . . .
C20 C 0.41958(14) 0.3613(3) 0.7997(2) 0.0285(10) Uani 1 1 d . . . . .
C27 C 0.48269(17) 0.5536(4) 0.5889(3) 0.0424(13) Uani 1 1 d . . . . .
H27A H 0.503636 0.532597 0.625215 0.064 Uiso 1 1 calc R U . . .
H27B H 0.495352 0.576884 0.545240 0.064 Uiso 1 1 calc R U . . .
H27C H 0.464974 0.495329 0.576975 0.064 Uiso 1 1 calc R U . . .
C28 C 0.20868(14) 0.9933(3) 0.9370(2) 0.0310(11) Uani 1 1 d . . . . .
C46 C 0.45314(15) 1.0465(4) 0.6106(2) 0.0362(11) Uani 1 1 d . . . . .
H46A H 0.463066 0.988194 0.639715 0.054 Uiso 1 1 calc R U . . .
H46B H 0.434822 1.087505 0.638623 0.054 Uiso 1 1 calc R U . . .
H46C H 0.475992 1.088830 0.597457 0.054 Uiso 1 1 calc R U . . .
C29 C 0.20883(16) 0.9009(4) 0.9879(3) 0.0405(13) Uani 1 1 d . . . . .
H29A H 0.232800 0.903645 1.021045 0.061 Uiso 1 1 calc R U . . .
H29B H 0.209252 0.837716 0.959415 0.061 Uiso 1 1 calc R U . . .
H29C H 0.184537 0.902277 1.015663 0.061 Uiso 1 1 calc R U . . .
C26 C 0.42600(16) 0.6734(4) 0.5604(2) 0.0398(12) Uani 1 1 d . . . . .
H26A H 0.409199 0.614252 0.546323 0.060 Uiso 1 1 calc R U . . .
H26B H 0.439500 0.698836 0.518164 0.060 Uiso 1 1 calc R U . . .
H26C H 0.409014 0.727580 0.579104 0.060 Uiso 1 1 calc R U . . .
C32 C 0.27172(15) 1.1323(4) 0.7160(3) 0.0414(12) Uani 1 1 d D . . . .
C23 C 0.4125(2) 0.2924(4) 0.7348(3) 0.0507(16) Uani 1 1 d . . . . .
H23A H 0.409959 0.221359 0.750919 0.076 Uiso 1 1 calc R U . . .
H23B H 0.435343 0.297988 0.703547 0.076 Uiso 1 1 calc R U . . .
H23C H 0.387691 0.313107 0.707701 0.076 Uiso 1 1 calc R U . . .
C30 C 0.21193(18) 1.0918(4) 0.9820(3) 0.0505(15) Uani 1 1 d . . . . .
H30A H 0.188962 1.096247 1.012992 0.076 Uiso 1 1 calc R U . . .
H30B H 0.211820 1.151168 0.949668 0.076 Uiso 1 1 calc R U . . .
H30C H 0.237090 1.090929 1.012197 0.076 Uiso 1 1 calc R U . . .
C35 C 0.2269(3) 1.1355(9) 0.6877(5) 0.026(2) Uani 0.490(10) 1 d D U P A 1
H35A H 0.210133 1.158654 0.726461 0.039 Uiso 0.490(10) 1 calc R U P A 1
H35B H 0.218393 1.066863 0.671975 0.039 Uiso 0.490(10) 1 calc R U P A 1
H35C H 0.223978 1.182951 0.646800 0.039 Uiso 0.490(10) 1 calc R U P A 1
C21 C 0.3866(2) 0.3416(4) 0.8525(3) 0.0570(17) Uani 1 1 d . . . . .
H21A H 0.360162 0.356087 0.828569 0.085 Uiso 1 1 calc R U . . .
H21B H 0.390830 0.386287 0.894727 0.085 Uiso 1 1 calc R U . . .
H21C H 0.387615 0.269929 0.868031 0.085 Uiso 1 1 calc R U . . .
C31 C 0.16892(15) 0.9926(5) 0.8903(3) 0.0541(16) Uani 1 1 d . . . . .
H31A H 0.167518 0.930462 0.860654 0.081 Uiso 1 1 calc R U . . .
H31B H 0.167829 1.052926 0.858779 0.081 Uiso 1 1 calc R U . . .
H31C H 0.146094 0.994049 0.921723 0.081 Uiso 1 1 calc R U . . .
C22 C 0.45935(19) 0.3329(4) 0.8395(3) 0.0587(17) Uani 1 1 d . . . . .
H22A H 0.459189 0.259888 0.851741 0.088 Uiso 1 1 calc R U . . .
H22B H 0.462738 0.373369 0.883990 0.088 Uiso 1 1 calc R U . . .
H22C H 0.481687 0.347111 0.808517 0.088 Uiso 1 1 calc R U . . .
C33 C 0.2985(4) 1.1276(10) 0.6580(6) 0.053(3) Uani 0.490(10) 1 d D U P A 1
H33A H 0.293597 1.064264 0.630491 0.079 Uiso 0.490(10) 1 calc R U P A 1
H33B H 0.326488 1.128589 0.677681 0.079 Uiso 0.490(10) 1 calc R U P A 1
H33C H 0.293766 1.186591 0.625971 0.079 Uiso 0.490(10) 1 calc R U P A 1
C34 C 0.2774(4) 1.2436(8) 0.7552(6) 0.049(3) Uani 0.490(10) 1 d D U P A 1
H34A H 0.276112 1.297660 0.718475 0.074 Uiso 0.490(10) 1 calc R U P A 1
H34B H 0.303678 1.246077 0.781990 0.074 Uiso 0.490(10) 1 calc R U P A 1
H34C H 0.255927 1.253976 0.788735 0.074 Uiso 0.490(10) 1 calc R U P A 1
C35A C 0.2323(3) 1.1764(10) 0.6984(6) 0.043(3) Uani 0.510(10) 1 d D U P A 2
H35D H 0.233415 1.217911 0.654510 0.064 Uiso 0.510(10) 1 calc R U P A 2
H35E H 0.224411 1.219673 0.738531 0.064 Uiso 0.510(10) 1 calc R U P A 2
H35F H 0.212502 1.121440 0.690381 0.064 Uiso 0.510(10) 1 calc R U P A 2
C34A C 0.3067(4) 1.2097(9) 0.7274(7) 0.062(4) Uani 0.510(10) 1 d D U P A 2
H34D H 0.307801 1.253533 0.684638 0.092 Uiso 0.510(10) 1 calc R U P A 2
H34E H 0.332183 1.172622 0.734961 0.092 Uiso 0.510(10) 1 calc R U P A 2
H34F H 0.302130 1.252093 0.769898 0.092 Uiso 0.510(10) 1 calc R U P A 2
C33A C 0.2839(3) 1.0752(8) 0.6423(5) 0.038(3) Uani 0.510(10) 1 d D U P A 2
H33D H 0.268694 1.011120 0.636658 0.057 Uiso 0.510(10) 1 calc R U P A 2
H33E H 0.312835 1.060308 0.645155 0.057 Uiso 0.510(10) 1 calc R U P A 2
H33F H 0.277396 1.119785 0.600771 0.057 Uiso 0.510(10) 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
Mo1 O40 1.922(3) . ?
Mo1 O2 1.941(3) . ?
Mo1 O1 1.970(3) . ?
Mo1 N10 1.650(4) . ?
Mo1 C1 2.201(4) . ?
O40 C40 1.353(4) . ?
O2 C19 1.369(4) . ?
O1 C13 1.350(5) . ?
N1 C1 1.353(5) . ?
N1 C7 1.401(5) . ?
N1 C8 1.434(5) . ?
N2 C1 1.355(5) . ?
N2 C14 1.426(5) . ?
N2 C2 1.405(5) . ?
C19 C14 1.400(5) . ?
C19 C18 1.405(6) . ?
C14 C15 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.398(5) . ?
C3 C4 1.380(6) . ?
C7 C2 1.391(6) . ?
C7 C6 1.382(6) . ?
C13 C8 1.393(5) . ?
C13 C12 1.412(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C40 C45 1.403(6) . ?
C40 C41 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(6) . ?
C17 C18 1.397(6) . ?
C10 C11 1.396(6) . ?
C10 C9 1.384(6) . ?
C10 C20 1.546(6) . ?
C8 C9 1.387(6) . ?
C16 C28 1.539(5) . ?
C18 C32 1.530(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(6) . ?
C45 C44 1.393(5) . ?
C45 C48 1.496(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C12 C24 1.539(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(6) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.392(6) . ?
C5 H5 0.9500 . ?
C41 C42 1.392(6) . ?
C41 C46 1.502(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 C47 1.517(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.537(6) . ?
C24 C27 1.536(6) . ?
C24 C26 1.536(7) . ?
C20 C23 1.510(6) . ?
C20 C21 1.528(6) . ?
C20 C22 1.524(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(6) . ?
C28 C30 1.534(7) . ?
C28 C31 1.539(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C35 1.551(10) . ?
C32 C33 1.433(10) . ?
C32 C34 1.632(11) . ?
C32 C35A 1.451(11) . ?
C32 C34A 1.545(11) . ?
C32 C33A 1.625(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
O40 Mo1 O2 98.02(12) . . ?
O40 Mo1 O1 90.60(12) . . ?
O40 Mo1 C1 157.85(15) . . ?
O2 Mo1 O1 138.39(13) . . ?
O2 Mo1 C1 78.11(13) . . ?
O1 Mo1 C1 78.91(13) . . ?
N10 Mo1 O40 109.27(15) . . ?
N10 Mo1 O2 108.53(16) . . ?
N10 Mo1 O1 106.69(16) . . ?
N10 Mo1 C1 92.50(16) . . ?
C40 O40 Mo1 158.3(3) . . ?
C19 O2 Mo1 133.6(2) . . ?
C13 O1 Mo1 130.6(3) . . ?
C1 N1 C7 111.0(3) . . ?
C1 N1 C8 123.8(3) . . ?
C7 N1 C8 125.1(3) . . ?
C1 N2 C14 122.6(3) . . ?
C1 N2 C2 110.2(3) . . ?
C2 N2 C14 126.6(3) . . ?
N1 C1 Mo1 124.8(3) . . ?
N1 C1 N2 106.5(3) . . ?
N2 C1 Mo1 126.7(3) . . ?
O2 C19 C14 117.9(4) . . ?
O2 C19 C18 121.8(4) . . ?
C14 C19 C18 120.3(4) . . ?
C19 C14 N2 119.3(3) . . ?
C15 C14 N2 120.1(3) . . ?
C15 C14 C19 120.5(4) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C4 C3 C2 116.7(4) . . ?
C2 C7 N1 105.7(4) . . ?
C6 C7 N1 131.8(4) . . ?
C6 C7 C2 122.0(4) . . ?
O1 C13 C8 119.4(4) . . ?
O1 C13 C12 121.6(3) . . ?
C8 C13 C12 118.9(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
O40 C40 C45 121.0(4) . . ?
O40 C40 C41 117.8(4) . . ?
C45 C40 C41 121.1(4) . . ?
C16 C17 H17 117.6 . . ?
C16 C17 C18 124.9(4) . . ?
C18 C17 H17 117.6 . . ?
C11 C10 C20 122.2(4) . . ?
C9 C10 C11 117.2(4) . . ?
C9 C10 C20 120.6(4) . . ?
C13 C8 N1 118.2(4) . . ?
C9 C8 N1 119.7(3) . . ?
C9 C8 C13 122.0(4) . . ?
C3 C2 N2 132.4(4) . . ?
C7 C2 N2 106.4(3) . . ?
C7 C2 C3 120.8(4) . . ?
C15 C16 C28 123.0(4) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C28 119.6(4) . . ?
C19 C18 C32 124.7(4) . . ?
C17 C18 C19 116.1(4) . . ?
C17 C18 C32 119.2(4) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.1(4) . . ?
C12 C11 H11 117.9 . . ?
C40 C45 C48 120.9(4) . . ?
C44 C45 C40 117.8(4) . . ?
C44 C45 C48 121.3(4) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C13 C12 C24 119.8(4) . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C24 123.3(4) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.5(4) . . ?
C43 C44 H44 118.7 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7 C6 H6 121.4 . . ?
C7 C6 C5 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C40 C41 C46 119.7(4) . . ?
C42 C41 C40 118.1(4) . . ?
C42 C41 C46 122.2(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C43 C47 120.2(4) . . ?
C42 C43 C44 118.1(4) . . ?
C42 C43 C47 121.8(4) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C25 C24 C12 109.8(3) . . ?
C27 C24 C12 111.0(4) . . ?
C27 C24 C25 106.8(4) . . ?
C27 C24 C26 107.9(4) . . ?
C26 C24 C12 110.5(4) . . ?
C26 C24 C25 110.8(4) . . ?
C23 C20 C10 110.6(4) . . ?
C23 C20 C21 108.9(4) . . ?
C23 C20 C22 109.5(4) . . ?
C21 C20 C10 111.1(4) . . ?
C22 C20 C10 110.4(4) . . ?
C22 C20 C21 106.3(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C16 111.4(4) . . ?
C29 C28 C30 109.2(4) . . ?
C29 C28 C31 108.4(4) . . ?
C30 C28 C16 108.2(4) . . ?
C30 C28 C31 110.1(4) . . ?
C31 C28 C16 109.6(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C32 C35 107.3(5) . . ?
C18 C32 C34 104.5(5) . . ?
C18 C32 C34A 107.9(6) . . ?
C18 C32 C33A 108.7(5) . . ?
C35 C32 C34 102.3(7) . . ?
C33 C32 C18 121.2(6) . . ?
C33 C32 C35 111.7(7) . . ?
C33 C32 C34 108.1(7) . . ?
C35A C32 C18 117.0(6) . . ?
C35A C32 C34A 115.6(8) . . ?
C35A C32 C33A 104.8(7) . . ?
C34A C32 C33A 101.4(7) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
Mo1 O40 C40 C45 46.7(10) . . . . ?
Mo1 O40 C40 C41 -135.0(7) . . . . ?
Mo1 O2 C19 C14 50.9(6) . . . . ?
Mo1 O2 C19 C18 -130.9(4) . . . . ?
Mo1 O1 C13 C8 -49.5(6) . . . . ?
Mo1 O1 C13 C12 132.4(4) . . . . ?
O40 C40 C45 C44 178.9(4) . . . . ?
O40 C40 C45 C48 0.1(6) . . . . ?
O40 C40 C41 C42 -178.6(4) . . . . ?
O40 C40 C41 C46 0.0(6) . . . . ?
O2 C19 C14 N2 -0.8(6) . . . . ?
O2 C19 C14 C15 -176.6(4) . . . . ?
O2 C19 C18 C17 -179.8(4) . . . . ?
O2 C19 C18 C32 -1.3(7) . . . . ?
O1 C13 C8 N1 -3.2(6) . . . . ?
O1 C13 C8 C9 172.7(4) . . . . ?
O1 C13 C12 C11 -175.9(4) . . . . ?
O1 C13 C12 C24 3.5(7) . . . . ?
N1 C7 C2 N2 -0.3(4) . . . . ?
N1 C7 C2 C3 -174.4(4) . . . . ?
N1 C7 C6 C5 172.9(4) . . . . ?
N1 C8 C9 C10 -179.1(4) . . . . ?
N2 C14 C15 C16 179.6(4) . . . . ?
C1 N1 C7 C2 2.6(5) . . . . ?
C1 N1 C7 C6 -170.2(5) . . . . ?
C1 N1 C8 C13 37.3(6) . . . . ?
C1 N1 C8 C9 -138.8(4) . . . . ?
C1 N2 C14 C19 -33.7(6) . . . . ?
C1 N2 C14 C15 142.1(4) . . . . ?
C1 N2 C2 C3 171.1(4) . . . . ?
C1 N2 C2 C7 -2.0(5) . . . . ?
C19 C14 C15 C16 -4.7(6) . . . . ?
C19 C18 C32 C35 137.9(6) . . . . ?
C19 C18 C32 C33 8.1(10) . . . . ?
C19 C18 C32 C34 -114.0(7) . . . . ?
C19 C18 C32 C35A 159.9(7) . . . . ?
C19 C18 C32 C34A -67.6(8) . . . . ?
C19 C18 C32 C33A 41.5(7) . . . . ?
C14 N2 C1 Mo1 27.0(5) . . . . ?
C14 N2 C1 N1 -168.7(3) . . . . ?
C14 N2 C2 C3 -17.1(7) . . . . ?
C14 N2 C2 C7 169.8(4) . . . . ?
C14 C19 C18 C17 -1.6(6) . . . . ?
C14 C19 C18 C32 176.9(4) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C14 C15 C16 C28 178.5(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C7 N1 C1 Mo1 160.9(3) . . . . ?
C7 N1 C1 N2 -3.8(5) . . . . ?
C7 N1 C8 C13 -148.1(4) . . . . ?
C7 N1 C8 C9 35.9(6) . . . . ?
C7 C6 C5 C4 -0.6(7) . . . . ?
C13 C8 C9 C10 5.0(7) . . . . ?
C13 C12 C24 C25 58.0(6) . . . . ?
C13 C12 C24 C27 175.8(4) . . . . ?
C13 C12 C24 C26 -64.5(5) . . . . ?
C15 C16 C28 C29 -9.3(6) . . . . ?
C15 C16 C28 C30 110.7(5) . . . . ?
C15 C16 C28 C31 -129.3(5) . . . . ?
C40 C45 C44 C43 -0.7(6) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C17 C16 C28 C29 168.5(4) . . . . ?
C17 C16 C28 C30 -71.5(6) . . . . ?
C17 C16 C28 C31 48.5(6) . . . . ?
C17 C18 C32 C35 -43.7(7) . . . . ?
C17 C18 C32 C33 -173.6(8) . . . . ?
C17 C18 C32 C34 64.4(7) . . . . ?
C17 C18 C32 C35A -21.7(9) . . . . ?
C17 C18 C32 C34A 110.8(7) . . . . ?
C17 C18 C32 C33A -140.1(6) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C10 C11 C12 C24 -178.4(4) . . . . ?
C8 N1 C1 Mo1 -23.8(6) . . . . ?
C8 N1 C1 N2 171.5(3) . . . . ?
C8 N1 C7 C2 -172.7(4) . . . . ?
C8 N1 C7 C6 14.5(7) . . . . ?
C8 C13 C12 C11 5.9(6) . . . . ?
C8 C13 C12 C24 -174.6(4) . . . . ?
C2 N2 C1 Mo1 -160.8(3) . . . . ?
C2 N2 C1 N1 3.6(5) . . . . ?
C2 N2 C14 C19 155.4(4) . . . . ?
C2 N2 C14 C15 -28.8(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C7 C6 C5 1.1(7) . . . . ?
C16 C17 C18 C19 -2.6(7) . . . . ?
C16 C17 C18 C32 178.9(5) . . . . ?
C18 C19 C14 N2 -179.1(4) . . . . ?
C18 C19 C14 C15 5.1(6) . . . . ?
C18 C17 C16 C15 3.1(7) . . . . ?
C18 C17 C16 C28 -174.8(4) . . . . ?
C11 C10 C9 C8 2.0(7) . . . . ?
C11 C10 C20 C23 -41.3(6) . . . . ?
C11 C10 C20 C21 -162.2(5) . . . . ?
C11 C10 C20 C22 80.1(6) . . . . ?
C11 C12 C24 C25 -122.6(5) . . . . ?
C11 C12 C24 C27 -4.8(6) . . . . ?
C11 C12 C24 C26 114.9(5) . . . . ?
C45 C40 C41 C42 -0.3(6) . . . . ?
C45 C40 C41 C46 178.4(4) . . . . ?
C45 C44 C43 C42 0.6(7) . . . . ?
C45 C44 C43 C47 -178.9(4) . . . . ?
C4 C3 C2 N2 -172.4(4) . . . . ?
C4 C3 C2 C7 -0.2(6) . . . . ?
C12 C13 C8 N1 175.0(4) . . . . ?
C12 C13 C8 C9 -9.0(7) . . . . ?
C9 C10 C11 C12 -5.0(7) . . . . ?
C9 C10 C20 C23 137.9(5) . . . . ?
C9 C10 C20 C21 17.0(6) . . . . ?
C9 C10 C20 C22 -100.7(5) . . . . ?
C6 C7 C2 N2 173.3(4) . . . . ?
C6 C7 C2 C3 -0.7(7) . . . . ?
C41 C40 C45 C44 0.6(6) . . . . ?
C41 C40 C45 C48 -178.2(4) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C41 C42 C43 C47 179.2(4) . . . . ?
C48 C45 C44 C43 178.1(4) . . . . ?
C20 C10 C11 C12 174.2(4) . . . . ?
C20 C10 C9 C8 -177.3(4) . . . . ?
C46 C41 C42 C43 -178.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_429_ortho
_database_code_depnum_ccdc_archive 'CCDC 2364764'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H44 F9 Mo N3 O3, C4 H8 O, 0.6[C4H10O]'
_chemical_formula_sum            'C45.40 H58 F9 Mo N3 O4.60'
_chemical_formula_weight         986.28
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.4925(19)
_cell_length_b                   9.8772(9)
_cell_length_c                   20.6824(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4799.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6043
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      24.424
_cell_measurement_theta_min      2.237
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2045
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3665
_reflns_number_total             4844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+3.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O100-C100 = O100-C103
 1.44 with sigma of 0.02
 C100-C101 = C102-C103
 1.53 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 O100-C101 = O100-C102 = C100-C102 = C101-C103
 2.38 with sigma of 0.04
 C41-F41 \\sim C41-F42 \\sim C41-F40
 with sigma of 0.02
 F45-C42 \\sim F45A-C42A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.02
 C42-F44 \\sim C42A-F44A
 with sigma of 0.02
 F41-F42 \\sim F42-F40 \\sim F40-F41
 with sigma of 0.03
 C100-C101 \\sim C101-C102 \\sim C102-C103
 with sigma of 0.02
 O100-C100 \\sim O100-C103
 with sigma of 0.02
 O100-C101 \\sim O100-C102
 with sigma of 0.04
 C101-C103 \\sim C100-C102
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C42A \\sim C42: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
C41 \\sim F41 \\sim F42 \\sim F40: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
O100 \\sim C100 \\sim C101 \\sim C102 \\sim C103: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O100, C100, C101, C102, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C42A)=Sof(F44A)=Sof(F45A)=1-FVAR(1)
 Sof(F45)=Sof(C42)=Sof(F44)=FVAR(1)
 Fixed Sof: O100(0.5) C100(0.5) H10A(0.5) H10B(0.5) C101(0.5) H10C(0.5)
 H10D(0.5) C102(0.5) H10E(0.5) H10F(0.5) C103(0.5) H10G(0.5) H10H(0.5) C41(0.5)
 F41(0.5) F42(0.5) F40(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C4(H4), C3(H3)
6.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76524(2) 0.29299(4) 0.500000 0.02760(17) Uani 1 2 d S T P . .
O40 O 0.84928(15) 0.3076(4) 0.500000 0.0333(8) Uani 1 2 d S T P A .
O1 O 0.75488(10) 0.3389(3) 0.59130(11) 0.0317(6) Uani 1 1 d . . . . .
N1 N 0.64829(12) 0.4137(3) 0.55263(13) 0.0304(7) Uani 1 1 d . . . . .
C8 C 0.65756(15) 0.3635(4) 0.61655(15) 0.0294(7) Uani 1 1 d . . . . .
F43 F 0.91225(15) 0.2656(5) 0.61374(14) 0.1061(15) Uani 1 1 d . . . . .
F45 F 0.9875(10) 0.245(3) 0.5591(11) 0.092(7) Uani 0.43(3) 1 d D . P A 1
C9 C 0.61012(16) 0.3439(4) 0.65657(16) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.573081 0.366273 0.641565 0.038 Uiso 1 1 calc R U . . .
C13 C 0.71186(16) 0.3242(4) 0.63476(16) 0.0296(8) Uani 1 1 d . . . . .
C23 C 0.80096(18) 0.1128(4) 0.6806(2) 0.0432(9) Uani 1 1 d . . . . .
H23A H 0.799889 0.136511 0.634627 0.065 Uiso 1 1 calc R U . . .
H23B H 0.775993 0.035065 0.688510 0.065 Uiso 1 1 calc R U . . .
H23C H 0.840028 0.089541 0.692982 0.065 Uiso 1 1 calc R U . . .
C12 C 0.72115(16) 0.2753(4) 0.69794(18) 0.0318(8) Uani 1 1 d . . . . .
C1 C 0.6757(2) 0.3653(5) 0.500000 0.0298(10) Uani 1 2 d S T P . .
C21 C 0.78062(17) 0.2336(4) 0.72085(18) 0.0361(9) Uani 1 1 d . . . . .
C17 C 0.56698(17) 0.2679(4) 0.76434(18) 0.0370(9) Uani 1 1 d . . . . .
C10 C 0.61762(16) 0.2916(4) 0.71825(16) 0.0322(8) Uani 1 1 d . . . . .
C24 C 0.82200(16) 0.3541(4) 0.71460(18) 0.0389(9) Uani 1 1 d . . . . .
H24A H 0.860031 0.326304 0.728835 0.058 Uiso 1 1 calc R U . . .
H24B H 0.808601 0.429129 0.741608 0.058 Uiso 1 1 calc R U . . .
H24C H 0.823659 0.383430 0.669370 0.058 Uiso 1 1 calc R U . . .
N10 N 0.7505(2) 0.1309(5) 0.500000 0.0380(10) Uani 1 2 d S T P . .
C11 C 0.67314(17) 0.2616(4) 0.73773(17) 0.0348(8) Uani 1 1 d . . . . .
H11 H 0.678731 0.229926 0.780632 0.042 Uiso 1 1 calc R U . . .
C40 C 0.9028(2) 0.2606(7) 0.500000 0.0430(14) Uani 1 2 d DS T P . .
C2 C 0.60497(15) 0.5024(4) 0.53379(16) 0.0315(8) Uani 1 1 d . . . . .
C4 C 0.53382(17) 0.6715(4) 0.5339(2) 0.0413(9) Uani 1 1 d . . . . .
H4 H 0.508569 0.730275 0.556294 0.050 Uiso 1 1 calc R U . . .
C3 C 0.56916(16) 0.5893(4) 0.56869(18) 0.0362(8) Uani 1 1 d . . . . .
H3 H 0.569453 0.590841 0.614616 0.043 Uiso 1 1 calc R U . . .
C18 C 0.56888(19) 0.3738(5) 0.8180(2) 0.0508(11) Uani 1 1 d . . . . .
H18A H 0.604738 0.365399 0.841829 0.076 Uiso 1 1 calc R U . . .
H18B H 0.536845 0.359641 0.847534 0.076 Uiso 1 1 calc R U . . .
H18C H 0.566283 0.464493 0.798937 0.076 Uiso 1 1 calc R U . . .
C20 C 0.57056(19) 0.1266(5) 0.7933(2) 0.0552(12) Uani 1 1 d . . . . .
H20A H 0.569640 0.059158 0.758559 0.083 Uiso 1 1 calc R U . . .
H20B H 0.538193 0.112023 0.822386 0.083 Uiso 1 1 calc R U . . .
H20C H 0.606147 0.117503 0.817647 0.083 Uiso 1 1 calc R U . . .
C22 C 0.78104(19) 0.1900(5) 0.7922(2) 0.0468(10) Uani 1 1 d . . . . .
H22A H 0.756745 0.110156 0.797733 0.070 Uiso 1 1 calc R U . . .
H22B H 0.766595 0.264096 0.819118 0.070 Uiso 1 1 calc R U . . .
H22C H 0.820043 0.167900 0.805303 0.070 Uiso 1 1 calc R U . . .
C19 C 0.50951(19) 0.2803(5) 0.7294(2) 0.0515(11) Uani 1 1 d . . . . .
H19A H 0.505032 0.372646 0.712789 0.077 Uiso 1 1 calc R U . . .
H19B H 0.478606 0.260220 0.759730 0.077 Uiso 1 1 calc R U . . .
H19C H 0.508224 0.216017 0.693324 0.077 Uiso 1 1 calc R U . . .
C42 C 0.9383(11) 0.3057(18) 0.5586(11) 0.065(4) Uani 0.43(3) 1 d D U P A 1
F44 F 0.9459(7) 0.4400(13) 0.5481(9) 0.085(4) Uani 0.43(3) 1 d D . P A 1
C42A C 0.9315(8) 0.3137(14) 0.5617(9) 0.066(3) Uani 0.57(3) 1 d D U P A 2
F44A F 0.9176(9) 0.4441(8) 0.5757(7) 0.090(5) Uani 0.57(3) 1 d D . P A 2
F45A F 0.9871(6) 0.308(3) 0.5639(9) 0.089(5) Uani 0.57(3) 1 d D . P A 2
O100 O 0.7773(2) 0.5523(4) 0.4972(7) 0.0408(11) Uani 0.5 1 d D U P B -1
C100 C 0.7676(6) 0.6399(11) 0.5513(5) 0.071(4) Uani 0.5 1 d D U P B -1
H10A H 0.783390 0.599128 0.591206 0.085 Uiso 0.5 1 calc R U P B -1
H10B H 0.726287 0.654574 0.557608 0.085 Uiso 0.5 1 calc R U P B -1
C101 C 0.7963(7) 0.7698(11) 0.5374(6) 0.101(6) Uani 0.5 1 d D U P B -1
H10C H 0.819934 0.797999 0.574615 0.121 Uiso 0.5 1 calc R U P B -1
H10D H 0.767795 0.841457 0.528732 0.121 Uiso 0.5 1 calc R U P B -1
C102 C 0.8334(10) 0.7468(17) 0.4779(7) 0.166(9) Uani 0.5 1 d D U P B -1
H10E H 0.830035 0.823179 0.447196 0.200 Uiso 0.5 1 calc R U P B -1
H10F H 0.873872 0.735873 0.490264 0.200 Uiso 0.5 1 calc R U P B -1
C103 C 0.8107(7) 0.6205(12) 0.4494(5) 0.081(4) Uani 0.5 1 d D U P B -1
H10G H 0.786883 0.641972 0.411270 0.097 Uiso 0.5 1 calc R U P B -1
H10H H 0.842414 0.561655 0.435243 0.097 Uiso 0.5 1 calc R U P B -1
C41 C 0.9041(3) 0.1041(11) 0.5064(7) 0.075(2) Uani 0.5 1 d D U P A -1
F41 F 0.8656(3) 0.0536(10) 0.5478(4) 0.065(2) Uani 0.5 1 d D U P A -1
F42 F 0.9559(3) 0.0579(8) 0.5278(3) 0.097(2) Uani 0.5 1 d D U P A -1
F40 F 0.8936(4) 0.0526(13) 0.4482(5) 0.096(3) Uani 0.5 1 d D 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
Mo1 O40 1.979(4) . ?
Mo1 O1 1.957(2) 6_556 ?
Mo1 O1 1.957(2) . ?
Mo1 C1 2.221(5) . ?
Mo1 N10 1.638(5) . ?
O40 C40 1.340(7) . ?
O1 C13 1.360(4) . ?
N1 C8 1.429(4) . ?
N1 C1 1.352(4) . ?
N1 C2 1.398(5) . ?
C8 C9 1.402(5) . ?
C8 C13 1.386(5) . ?
F43 C42 1.35(3) . ?
F43 C42A 1.26(2) . ?
F45 C42 1.302(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C13 C12 1.410(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.531(6) . ?
C12 C21 1.532(5) . ?
C12 C11 1.403(5) . ?
C21 C24 1.542(6) . ?
C21 C22 1.538(5) . ?
C17 C10 1.542(5) . ?
C17 C18 1.525(6) . ?
C17 C20 1.521(6) . ?
C17 C19 1.536(6) . ?
C10 C11 1.397(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11 0.9500 . ?
C40 C42 1.539(13) . ?
C40 C42 1.539(13) 6_556 ?
C40 C42A 1.536(12) . ?
C40 C42A 1.536(12) 6_556 ?
C40 C41 1.552(12) . ?
C2 C2 1.398(7) 6_556 ?
C2 C3 1.401(5) . ?
C4 C4 1.404(8) 6_556 ?
C4 H4 0.9500 . ?
C4 C3 1.366(6) . ?
C3 H3 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42 F44 1.356(17) . ?
C42A F44A 1.359(13) . ?
C42A F45A 1.309(13) . ?
O100 C100 1.433(10) . ?
O100 C103 1.431(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.477(10) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.525(12) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.479(11) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C41 F41 1.340(11) . ?
C41 F42 1.374(10) . ?
C41 F40 1.330(12) . ?

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
O40 Mo1 C1 157.06(18) . . ?
O1 Mo1 O40 96.15(8) 6_556 . ?
O1 Mo1 O40 96.15(8) . . ?
O1 Mo1 O1 149.49(16) . 6_556 ?
O1 Mo1 C1 78.91(8) 6_556 . ?
O1 Mo1 C1 78.91(8) . . ?
N10 Mo1 O40 106.4(2) . . ?
N10 Mo1 O1 101.56(9) . . ?
N10 Mo1 O1 101.56(9) . 6_556 ?
N10 Mo1 C1 96.5(2) . . ?
C40 O40 Mo1 155.6(4) . . ?
C13 O1 Mo1 134.8(2) . . ?
C1 N1 C8 123.3(3) . . ?
C1 N1 C2 110.1(3) . . ?
C2 N1 C8 125.9(3) . . ?
C9 C8 N1 118.2(3) . . ?
C13 C8 N1 119.3(3) . . ?
C13 C8 C9 122.2(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
O1 C13 C8 118.3(3) . . ?
O1 C13 C12 122.3(3) . . ?
C8 C13 C12 119.4(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C13 C12 C21 121.3(3) . . ?
C11 C12 C13 116.9(3) . . ?
C11 C12 C21 121.7(3) . . ?
N1 C1 Mo1 124.4(2) 6_556 . ?
N1 C1 Mo1 124.4(2) . . ?
N1 C1 N1 107.2(4) 6_556 . ?
C23 C21 C12 109.0(3) . . ?
C23 C21 C24 111.0(3) . . ?
C23 C21 C22 107.5(3) . . ?
C12 C21 C24 110.0(3) . . ?
C12 C21 C22 112.2(3) . . ?
C22 C21 C24 107.0(3) . . ?
C18 C17 C10 108.8(3) . . ?
C18 C17 C19 108.2(3) . . ?
C20 C17 C10 109.9(3) . . ?
C20 C17 C18 110.0(4) . . ?
C20 C17 C19 107.9(4) . . ?
C19 C17 C10 112.0(3) . . ?
C9 C10 C17 121.8(3) . . ?
C9 C10 C11 117.6(3) . . ?
C11 C10 C17 120.7(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C11 H11 117.9 . . ?
C10 C11 C12 124.1(3) . . ?
C10 C11 H11 117.9 . . ?
O40 C40 C42 114.1(10) . 6_556 ?
O40 C40 C42 114.2(10) . . ?
O40 C40 C42A 107.1(8) . 6_556 ?
O40 C40 C42A 107.1(8) . . ?
O40 C40 C41 111.3(5) . . ?
C42 C40 C42 104(2) 6_556 . ?
C42 C40 C41 102.2(9) . . ?
C42 C40 C41 110.2(8) 6_556 . ?
C42A C40 C42A 112.4(17) . 6_556 ?
N1 C2 C3 132.6(3) . . ?
C2 C2 N1 106.18(18) 6_556 . ?
C2 C2 C3 121.0(2) 6_556 . ?
C4 C4 H4 119.1 6_556 . ?
C3 C4 C4 121.7(2) . 6_556 ?
C3 C4 H4 119.1 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F43 C42 C40 109.5(16) . . ?
F43 C42 F44 118.8(17) . . ?
F45 C42 F43 105.1(18) . . ?
F45 C42 C40 110.8(18) . . ?
F45 C42 F44 110(2) . . ?
F44 C42 C40 103.1(13) . . ?
F43 C42A C40 115.0(12) . . ?
F43 C42A F44A 95.2(14) . . ?
F43 C42A F45A 108.3(12) . . ?
F44A C42A C40 113.2(10) . . ?
F45A C42A C40 116.9(16) . . ?
F45A C42A F44A 105.8(13) . . ?
C103 O100 C100 110.0(6) . . ?
O100 C100 H10A 110.2 . . ?
O100 C100 H10B 110.2 . . ?
O100 C100 C101 107.4(7) . . ?
H10A C100 H10B 108.5 . . ?
C101 C100 H10A 110.2 . . ?
C101 C100 H10B 110.2 . . ?
C100 C101 H10C 110.4 . . ?
C100 C101 H10D 110.4 . . ?
C100 C101 C102 106.8(8) . . ?
H10C C101 H10D 108.6 . . ?
C102 C101 H10C 110.4 . . ?
C102 C101 H10D 110.4 . . ?
C101 C102 H10E 111.0 . . ?
C101 C102 H10F 111.0 . . ?
H10E C102 H10F 109.0 . . ?
C103 C102 C101 103.9(9) . . ?
C103 C102 H10E 111.0 . . ?
C103 C102 H10F 111.0 . . ?
O100 C103 C102 108.7(8) . . ?
O100 C103 H10G 110.0 . . ?
O100 C103 H10H 110.0 . . ?
C102 C103 H10G 110.0 . . ?
C102 C103 H10H 110.0 . . ?
H10G C103 H10H 108.3 . . ?
F41 C41 C40 114.3(8) . . ?
F41 C41 F42 105.6(9) . . ?
F42 C41 C40 112.0(8) . . ?
F40 C41 C40 107.5(10) . . ?
F40 C41 F41 108.2(8) . . ?
F40 C41 F42 109.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O40 C40 C42 -120.2(11) . . . . ?
Mo1 O40 C40 C42 120.2(11) . . . 6_556 ?
Mo1 O40 C40 C42A -119.6(8) . . . . ?
Mo1 O40 C40 C42A 119.6(8) . . . 6_556 ?
Mo1 O40 C40 C41 -5.3(5) . . . . ?
Mo1 O1 C13 C8 -48.1(5) . . . . ?
Mo1 O1 C13 C12 134.3(3) . . . . ?
O40 C40 C42 F43 57.7(13) . . . . ?
O40 C40 C42 F45 173(2) . . . . ?
O40 C40 C42 F44 -70(2) . . . . ?
O40 C40 C42A F43 67.6(12) . . . . ?
O40 C40 C42A F44A -40.4(19) . . . . ?
O40 C40 C42A F45A -163.8(14) . . . . ?
O40 C40 C41 F41 -39.7(10) . . . . ?
O40 C40 C41 F42 -159.8(7) . . . . ?
O40 C40 C41 F40 80.3(7) . . . . ?
O1 C13 C12 C21 -1.0(5) . . . . ?
O1 C13 C12 C11 -178.5(3) . . . . ?
N1 C8 C9 C10 178.2(3) . . . . ?
N1 C8 C13 O1 2.0(5) . . . . ?
N1 C8 C13 C12 179.7(3) . . . . ?
N1 C2 C3 C4 174.8(4) . . . . ?
C8 N1 C1 Mo1 -34.7(6) . . . . ?
C8 N1 C1 N1 167.0(2) . . . 6_556 ?
C8 N1 C2 C2 -168.4(3) . . . 6_556 ?
C8 N1 C2 C3 17.3(6) . . . . ?
C8 C9 C10 C17 -180.0(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C13 C12 C21 -178.6(3) . . . . ?
C8 C13 C12 C11 3.9(5) . . . . ?
C9 C8 C13 O1 175.8(3) . . . . ?
C9 C8 C13 C12 -6.5(5) . . . . ?
C9 C10 C11 C12 -3.0(6) . . . . ?
C13 C8 C9 C10 4.3(5) . . . . ?
C13 C12 C21 C23 -63.7(4) . . . . ?
C13 C12 C21 C24 58.3(5) . . . . ?
C13 C12 C21 C22 177.3(3) . . . . ?
C13 C12 C11 C10 0.8(6) . . . . ?
C1 N1 C8 C9 -137.8(4) . . . . ?
C1 N1 C8 C13 36.2(5) . . . . ?
C1 N1 C2 C2 2.6(3) . . . 6_556 ?
C1 N1 C2 C3 -171.7(4) . . . . ?
C21 C12 C11 C10 -176.7(4) . . . . ?
C17 C10 C11 C12 177.4(4) . . . . ?
C11 C12 C21 C23 113.7(4) . . . . ?
C11 C12 C21 C24 -124.3(4) . . . . ?
C11 C12 C21 C22 -5.3(5) . . . . ?
C2 N1 C8 C9 32.0(5) . . . . ?
C2 N1 C8 C13 -153.9(4) . . . . ?
C2 N1 C1 Mo1 154.0(3) . . . . ?
C2 N1 C1 N1 -4.3(5) . . . 6_556 ?
C2 C2 C3 C4 1.1(4) 6_556 . . . ?
C4 C4 C3 C2 -1.1(4) 6_556 . . . ?
C18 C17 C10 C9 -107.9(4) . . . . ?
C18 C17 C10 C11 71.7(5) . . . . ?
C20 C17 C10 C9 131.7(4) . . . . ?
C20 C17 C10 C11 -48.8(5) . . . . ?
C19 C17 C10 C9 11.8(5) . . . . ?
C19 C17 C10 C11 -168.7(4) . . . . ?
C42 C40 C42 F43 -177.3(4) 6_556 . . . ?
C42 C40 C42 F45 -62(2) 6_556 . . . ?
C42 C40 C42 F44 55(2) 6_556 . . . ?
C42 C40 C41 F41 82.5(15) . . . . ?
C42 C40 C41 F41 -167.4(15) 6_556 . . . ?
C42 C40 C41 F42 -37.6(15) . . . . ?
C42 C40 C41 F42 72.5(16) 6_556 . . . ?
C42 C40 C41 F40 -157.4(13) . . . . ?
C42 C40 C41 F40 -47.3(15) 6_556 . . . ?
C42A C40 C42A F43 -175.1(4) 6_556 . . . ?
C42A C40 C42A F44A 77(2) 6_556 . . . ?
C42A C40 C42A F45A -46.5(19) 6_556 . . . ?
O100 C100 C101 C102 -10.8(19) . . . . ?
C100 O100 C103 C102 11(2) . . . . ?
C100 C101 C102 C103 17(2) . . . . ?
C101 C102 C103 O100 -17(2) . . . . ?
C103 O100 C100 C101 -0.1(19) . . . . ?
C41 C40 C42 F43 -62.5(13) . . . . ?
C41 C40 C42 F45 53(2) . . . . ?
C41 C40 C42 F44 170.1(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 92 electrons were 
found in a volume of 890Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[C4H10O] per formula unit 
which account for 101 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 445.4 46.5 '1.2 C4H10O'
2 0.500 0.000 0.500 445.4 46.5 '1.2 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_463n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364762'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H54 Mo N4 O2 S, 0.5(C6 H14), 0.5[C6H14]'
_chemical_formula_sum            'C46 H68 Mo N4 O2 S'
_chemical_formula_weight         837.04
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.754(2)
_cell_length_b                   17.595(2)
_cell_length_c                   18.362(2)
_cell_angle_alpha                65.177(5)
_cell_angle_beta                 68.890(5)
_cell_angle_gamma                81.949(5)
_cell_volume                     4582.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      18.876
_cell_measurement_theta_min      2.185
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.8331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75311
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.084
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8411
_reflns_number_total             16173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         16173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C103(H10A,H10B), C101(H10F,H10G), C104(H10H,H10I), C102(H10J,H10K)
2.b Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C6(H6), C8(H8), C12A(H12A), C14(H14), C8A(H8A), C6A(H6A),
 C12(H12), C42A(H42A), C42(H42), C44(H44), C44A(H44A)
2.c Idealised Me refined as rotating group:
 C61A(H61A,H61B,H61C), C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C31A(H31A,
 H31B,H31C), C30(H30D,H30E,H30F), C27A(H27A,H27B,H27C), C22(H22D,H22E,H22F),
 C26A(H26A,H26B,H26C), C32(H32D,H32E,H32F), C20(H20D,H20E,H20F), C61(H61D,H61E,
 H61F), C31(H31D,H31E,H31F), C48A(H48A,H48B,H48C), C22A(H22A,H22B,H22C),
 C27(H27D,H27E,H27F), C48(H48D,H48E,H48F), C46A(H46A,H46B,H46C), C28A(H28A,H28B,
 H28C), C24A(H24A,H24B,H24C), C24(H24D,H24E,H24F), C23A(H23A,H23B,H23C),
 C46(H46D,H46E,H46F), C23(H23D,H23E,H23F), C18A(H18A,H18B,H18C), C20A(H20A,H20B,
 H20C), C19A(H19A,H19B,H19C), C26(H26D,H26E,H26F), C18(H18D,H18E,H18F),
 C19(H19D,H19E,H19F), C28(H28D,H28E,H28F), C47(H47D,H47E,H47F), C105(H10C,H10D,
 H10E), C47A(H47A,H47B,H47C), C100(H10L,H10M,H10N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1A Mo 0.17963(3) 0.19429(4) 0.90627(4) 0.03332(17) Uani 1 1 d . . . . .
Mo1 Mo 0.47503(4) 0.37538(4) 0.33555(3) 0.03626(18) Uani 1 1 d . . . . .
S40A S 0.21666(12) 0.26408(12) 0.97619(12) 0.0464(5) Uani 1 1 d . . . . .
S40 S 0.51479(11) 0.39826(12) 0.18986(10) 0.0442(5) Uani 1 1 d . . . . .
O2A O 0.0574(3) 0.2158(3) 0.9530(3) 0.0368(11) Uani 1 1 d . . . . .
O1 O 0.3549(2) 0.4045(3) 0.3617(2) 0.0368(11) Uani 1 1 d . . . . .
O2 O 0.5874(3) 0.4099(3) 0.3251(3) 0.0396(11) Uani 1 1 d . . . . .
O1A O 0.2670(3) 0.1112(3) 0.9050(3) 0.0379(11) Uani 1 1 d . . . . .
N3A N 0.0978(3) -0.0062(3) 0.8712(3) 0.0317(12) Uani 1 1 d . . . . .
N1A N 0.0387(3) 0.0944(3) 0.9003(3) 0.0308(12) Uani 1 1 d . . . . .
N2A N 0.0215(3) 0.0279(3) 0.8907(3) 0.0352(13) Uani 1 1 d . . . . .
N1 N 0.5026(3) 0.3897(3) 0.4917(3) 0.0344(13) Uani 1 1 d . . . . .
N2 N 0.4663(3) 0.4013(4) 0.5651(3) 0.0406(14) Uani 1 1 d . . . . .
N3 N 0.3844(3) 0.4034(3) 0.5751(3) 0.0349(13) Uani 1 1 d . . . . .
N10 N 0.4758(3) 0.2716(3) 0.3747(3) 0.0433(14) Uani 1 1 d . . . . .
C2A C 0.1613(4) 0.0366(4) 0.8690(3) 0.0287(14) Uani 1 1 d . . . . .
C15A C -0.0822(4) 0.2693(4) 0.9518(4) 0.0363(16) Uani 1 1 d . . . . .
C14A C -0.1570(4) 0.2604(4) 0.9420(4) 0.0323(15) Uani 1 1 d . . . . .
H14A H -0.201202 0.299302 0.949993 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3675(4) 0.3952(4) 0.5114(3) 0.0276(14) Uani 1 1 d . . . . .
C15 C 0.7228(4) 0.3867(4) 0.3479(4) 0.0386(17) Uani 1 1 d . . . . .
C6 C 0.2077(4) 0.3768(4) 0.5742(4) 0.0375(16) Uani 1 1 d . . . . .
H6 H 0.209305 0.372623 0.626962 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2838(4) 0.3889(4) 0.5060(4) 0.0327(15) Uani 1 1 d . . . . .
C16A C -0.0153(4) 0.2123(4) 0.9397(4) 0.0345(15) Uani 1 1 d . . . . .
C1A C 0.1217(4) 0.1040(4) 0.8883(4) 0.0306(15) Uani 1 1 d . . . . .
C5A C 0.2531(4) 0.0184(4) 0.8450(4) 0.0335(15) Uani 1 1 d . . . . .
C8 C 0.1309(4) 0.3756(4) 0.4887(4) 0.0387(16) Uani 1 1 d . . . . .
H8 H 0.077604 0.372689 0.482619 0.046 Uiso 1 1 calc R U . . .
C13A C -0.1722(4) 0.1980(4) 0.9212(4) 0.0346(15) Uani 1 1 d . . . . .
C11A C -0.0305(4) 0.1510(4) 0.9175(4) 0.0314(15) Uani 1 1 d . . . . .
C12A C -0.1070(4) 0.1422(4) 0.9086(4) 0.0348(15) Uani 1 1 d . . . . .
H12A H -0.114669 0.098476 0.894065 0.042 Uiso 1 1 calc R U . . .
C61A C 0.0985(4) -0.0830(4) 0.8585(4) 0.0395(17) Uani 1 1 d . . . . .
H61A H 0.039845 -0.104307 0.880520 0.059 Uiso 1 1 calc R U . . .
H61B H 0.133067 -0.125099 0.888821 0.059 Uiso 1 1 calc R U . . .
H61C H 0.123142 -0.070949 0.797522 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6332(4) 0.3920(4) 0.3769(4) 0.0385(17) Uani 1 1 d . . . . .
C29A C -0.0703(4) 0.3388(4) 0.9789(4) 0.0375(16) Uani 1 1 d . . . . .
C21A C 0.4514(4) 0.1052(5) 0.8468(5) 0.0466(19) Uani 1 1 d . . . . .
C10 C 0.2812(4) 0.3929(4) 0.4279(4) 0.0353(16) Uani 1 1 d . . . . .
C1 C 0.4455(4) 0.3871(4) 0.4562(4) 0.0345(15) Uani 1 1 d . . . . .
C9A C 0.3936(4) 0.0540(4) 0.8342(4) 0.0385(16) Uani 1 1 d . . . . .
C14 C 0.7660(4) 0.3675(4) 0.4046(4) 0.0445(18) Uani 1 1 d . . . . .
H14 H 0.826585 0.364420 0.383916 0.053 Uiso 1 1 calc R U . . .
C10A C 0.3043(4) 0.0613(4) 0.8616(4) 0.0356(16) Uani 1 1 d . . . . .
C25A C -0.2579(4) 0.1954(4) 0.9091(4) 0.0407(17) Uani 1 1 d . . . . .
C8A C 0.4280(4) -0.0019(4) 0.7954(4) 0.0387(16) Uani 1 1 d . . . . .
H8A H 0.488253 -0.009248 0.778276 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5444(4) 0.5006(4) 0.1124(4) 0.0394(17) Uani 1 1 d . . . . .
C11 C 0.5936(4) 0.3801(4) 0.4632(4) 0.0351(16) Uani 1 1 d . . . . .
C29 C 0.7707(4) 0.4056(5) 0.2525(4) 0.0442(18) Uani 1 1 d . . . . .
C9 C 0.2045(4) 0.3841(4) 0.4199(4) 0.0371(16) Uani 1 1 d . . . . .
N10A N 0.2117(3) 0.2643(4) 0.8058(3) 0.0459(15) Uani 1 1 d . . . . .
C30A C -0.0585(4) 0.2987(4) 1.0656(4) 0.0429(17) Uani 1 1 d . . . . .
H30A H -0.109811 0.265935 1.108309 0.064 Uiso 1 1 calc R U . . .
H30B H -0.049053 0.342533 1.081492 0.064 Uiso 1 1 calc R U . . .
H30C H -0.008873 0.261793 1.062923 0.064 Uiso 1 1 calc R U . . .
C7A C 0.3782(4) -0.0481(4) 0.7804(4) 0.0369(16) Uani 1 1 d . . . . .
C32A C -0.1491(4) 0.3962(4) 0.9859(5) 0.0486(19) Uani 1 1 d . . . . .
H32A H -0.158313 0.422656 0.930770 0.073 Uiso 1 1 calc R U . . .
H32B H -0.139182 0.439637 1.002027 0.073 Uiso 1 1 calc R U . . .
H32C H -0.199821 0.362819 1.029210 0.073 Uiso 1 1 calc R U . . .
C6A C 0.2917(4) -0.0359(4) 0.8044(4) 0.0370(16) Uani 1 1 d . . . . .
H6A H 0.256866 -0.064980 0.793232 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7259(4) 0.3524(4) 0.4906(4) 0.0437(18) Uani 1 1 d . . . . .
C17A C 0.4215(4) -0.1068(4) 0.7351(4) 0.0417(17) Uani 1 1 d . . . . .
C7 C 0.1304(4) 0.3709(4) 0.5666(4) 0.0384(16) Uani 1 1 d . . . . .
C12 C 0.6378(4) 0.3597(4) 0.5189(4) 0.0434(18) Uani 1 1 d . . . . .
H12 H 0.607965 0.350504 0.576817 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5277(4) 0.5727(5) 0.1276(4) 0.0468(18) Uani 1 1 d . . . . .
C17 C 0.0471(4) 0.3586(5) 0.6424(4) 0.052(2) Uani 1 1 d . . . . .
C41A C 0.1251(5) 0.2884(5) 1.1191(5) 0.0470(18) Uani 1 1 d . . . . .
C31A C 0.0080(4) 0.3954(4) 0.9123(5) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.058292 0.360562 0.901996 0.079 Uiso 1 1 calc R U . . .
H31B H 0.018946 0.433883 0.933926 0.079 Uiso 1 1 calc R U . . .
H31C H -0.003667 0.427723 0.858985 0.079 Uiso 1 1 calc R U . . .
C45 C 0.5908(4) 0.5069(5) 0.0280(4) 0.0472(19) Uani 1 1 d . . . . .
C40A C 0.1499(4) 0.2273(4) 1.0854(4) 0.0403(17) Uani 1 1 d . . . . .
C30 C 0.8696(4) 0.3998(6) 0.2337(5) 0.062(2) Uani 1 1 d . . . . .
H30D H 0.899018 0.412578 0.173048 0.093 Uiso 1 1 calc R U . . .
H30E H 0.884022 0.343127 0.267600 0.093 Uiso 1 1 calc R U . . .
H30F H 0.887818 0.440218 0.248804 0.093 Uiso 1 1 calc R U . . .
C27A C -0.2679(5) 0.2744(5) 0.8367(5) 0.066(2) Uani 1 1 d . . . . .
H27A H -0.274149 0.322168 0.852514 0.099 Uiso 1 1 calc R U . . .
H27B H -0.318921 0.269220 0.824736 0.099 Uiso 1 1 calc R U . . .
H27C H -0.217324 0.283036 0.785904 0.099 Uiso 1 1 calc R U . . .
C22 C 0.2524(5) 0.3108(5) 0.3182(5) 0.062(2) Uani 1 1 d . . . . .
H22D H 0.313074 0.318132 0.307674 0.094 Uiso 1 1 calc R U . . .
H22E H 0.245906 0.309222 0.267920 0.094 Uiso 1 1 calc R U . . .
H22F H 0.230865 0.258146 0.367396 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2012(4) 0.3845(5) 0.3365(4) 0.0464(19) Uani 1 1 d . . . . .
C26A C -0.3318(4) 0.1902(5) 0.9911(5) 0.058(2) Uani 1 1 d . . . . .
H26A H -0.327333 0.237297 1.004719 0.087 Uiso 1 1 calc R U . . .
H26B H -0.328482 0.137398 1.038300 0.087 Uiso 1 1 calc R U . . .
H26C H -0.386647 0.192444 0.982446 0.087 Uiso 1 1 calc R U . . .
C32 C 0.7442(5) 0.3404(5) 0.2306(5) 0.063(2) Uani 1 1 d . . . . .
H32D H 0.682054 0.341996 0.243347 0.095 Uiso 1 1 calc R U . . .
H32E H 0.760382 0.284612 0.264611 0.095 Uiso 1 1 calc R U . . .
H32F H 0.773009 0.352834 0.169954 0.095 Uiso 1 1 calc R U . . .
C45A C 0.1238(4) 0.1445(5) 1.1374(4) 0.0458(18) Uani 1 1 d . . . . .
C20 C -0.0222(4) 0.4136(6) 0.6125(5) 0.072(3) Uani 1 1 d . . . . .
H20D H -0.002608 0.472108 0.583067 0.108 Uiso 1 1 calc R U . . .
H20E H -0.073885 0.407619 0.661739 0.108 Uiso 1 1 calc R U . . .
H20F H -0.034985 0.396579 0.573403 0.108 Uiso 1 1 calc R U . . .
C61 C 0.3288(4) 0.4186(5) 0.6504(4) 0.0473(19) Uani 1 1 d . . . . .
H61D H 0.296617 0.367299 0.693352 0.071 Uiso 1 1 calc R U . . .
H61E H 0.288827 0.463436 0.633857 0.071 Uiso 1 1 calc R U . . .
H61F H 0.363963 0.435239 0.674014 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7524(5) 0.4935(5) 0.1952(5) 0.062(2) Uani 1 1 d . . . . .
H31D H 0.781101 0.502132 0.135408 0.092 Uiso 1 1 calc R U . . .
H31E H 0.773671 0.534965 0.206714 0.092 Uiso 1 1 calc R U . . .
H31F H 0.690525 0.499951 0.206695 0.092 Uiso 1 1 calc R U . . .
C48A C 0.1544(5) 0.0757(5) 1.1050(5) 0.058(2) Uani 1 1 d . . . . .
H48A H 0.123730 0.078652 1.067431 0.087 Uiso 1 1 calc R U . . .
H48B H 0.143366 0.021080 1.153331 0.087 Uiso 1 1 calc R U . . .
H48C H 0.215956 0.082773 1.073248 0.087 Uiso 1 1 calc R U . . .
C42A C 0.0706(5) 0.2671(5) 1.2018(5) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.053761 0.309514 1.223433 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5555(5) 0.6496(5) 0.0606(5) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.543233 0.698756 0.071756 0.066 Uiso 1 1 calc R U . . .
C22A C 0.4284(5) 0.0916(6) 0.9389(5) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.368628 0.107044 0.960335 0.093 Uiso 1 1 calc R U . . .
H22B H 0.465728 0.126334 0.943459 0.093 Uiso 1 1 calc R U . . .
H22C H 0.435796 0.032447 0.972784 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7635(5) 0.3912(5) 0.5898(5) 0.057(2) Uani 1 1 d . . . . .
H27D H 0.793628 0.442614 0.544305 0.086 Uiso 1 1 calc R U . . .
H27E H 0.787974 0.370737 0.635684 0.086 Uiso 1 1 calc R U . . .
H27F H 0.702697 0.402947 0.612170 0.086 Uiso 1 1 calc R U . . .
C48 C 0.6115(5) 0.4290(5) 0.0087(5) 0.061(2) Uani 1 1 d . . . . .
H48D H 0.644964 0.390733 0.043146 0.091 Uiso 1 1 calc R U . . .
H48E H 0.644707 0.445012 -0.051867 0.091 Uiso 1 1 calc R U . . .
H48F H 0.558187 0.401118 0.022311 0.091 Uiso 1 1 calc R U . . .
C46A C 0.1511(5) 0.3794(5) 1.0667(5) 0.059(2) Uani 1 1 d . . . . .
H46A H 0.213417 0.383884 1.039246 0.089 Uiso 1 1 calc R U . . .
H46B H 0.133142 0.410052 1.103762 0.089 Uiso 1 1 calc R U . . .
H46C H 0.123655 0.403316 1.022999 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6005(5) 0.6573(5) -0.0222(5) 0.056(2) Uani 1 1 d . . . . .
C25 C 0.7732(4) 0.3248(5) 0.5544(5) 0.053(2) Uani 1 1 d . . . . .
C28A C -0.2648(5) 0.1181(5) 0.8938(6) 0.073(3) Uani 1 1 d . . . . .
H28A H -0.320741 0.116865 0.888570 0.109 Uiso 1 1 calc R U . . .
H28B H -0.258513 0.067494 0.941710 0.109 Uiso 1 1 calc R U . . .
H28C H -0.219481 0.120203 0.841114 0.109 Uiso 1 1 calc R U . . .
C24A C 0.5455(4) 0.0825(6) 0.8156(5) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.552941 0.022942 0.847968 0.102 Uiso 1 1 calc R U . . .
H24B H 0.580739 0.116205 0.823846 0.102 Uiso 1 1 calc R U . . .
H24C H 0.563240 0.093775 0.754946 0.102 Uiso 1 1 calc R U . . .
C24 C 0.1088(5) 0.3747(6) 0.3412(5) 0.062(2) Uani 1 1 d . . . . .
H24D H 0.082828 0.323155 0.389878 0.093 Uiso 1 1 calc R U . . .
H24E H 0.110312 0.371805 0.288579 0.093 Uiso 1 1 calc R U . . .
H24F H 0.074942 0.422848 0.348107 0.093 Uiso 1 1 calc R U . . .
C44 C 0.6164(5) 0.5831(6) -0.0355(5) 0.060(2) Uani 1 1 d . . . . .
H44 H 0.646566 0.586338 -0.091626 0.072 Uiso 1 1 calc R U . . .
C23A C 0.4446(5) 0.1992(5) 0.7896(5) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.466775 0.207120 0.729623 0.091 Uiso 1 1 calc R U . . .
H23B H 0.478105 0.233559 0.798812 0.091 Uiso 1 1 calc R U . . .
H23C H 0.384514 0.215975 0.804275 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4802(5) 0.5707(5) 0.2161(4) 0.058(2) Uani 1 1 d . . . . .
H46D H 0.427565 0.537145 0.241714 0.088 Uiso 1 1 calc R U . . .
H46E H 0.465713 0.627879 0.212225 0.088 Uiso 1 1 calc R U . . .
H46F H 0.516591 0.545697 0.251596 0.088 Uiso 1 1 calc R U . . .
C43A C 0.0391(5) 0.1857(6) 1.2549(5) 0.059(2) Uani 1 1 d . . . . .
C23 C 0.2377(5) 0.4660(5) 0.2615(4) 0.057(2) Uani 1 1 d . . . . .
H23D H 0.205668 0.513211 0.272951 0.086 Uiso 1 1 calc R U . . .
H23E H 0.232768 0.465838 0.210017 0.086 Uiso 1 1 calc R U . . .
H23F H 0.298015 0.471666 0.253262 0.086 Uiso 1 1 calc R U . . .
C18A C 0.4886(5) -0.1600(6) 0.7724(6) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.460392 -0.197672 0.831730 0.110 Uiso 1 1 calc R U . . .
H18B H 0.529223 -0.123331 0.770106 0.110 Uiso 1 1 calc R U . . .
H18C H 0.519293 -0.193078 0.739310 0.110 Uiso 1 1 calc R U . . .
C44A C 0.0685(5) 0.1252(5) 1.2213(5) 0.058(2) Uani 1 1 d . . . . .
H44A H 0.050327 0.068659 1.256479 0.070 Uiso 1 1 calc R U . . .
C20A C 0.3584(5) -0.1661(6) 0.7456(6) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.388818 -0.206597 0.721682 0.116 Uiso 1 1 calc R U . . .
H20B H 0.318433 -0.134718 0.715833 0.116 Uiso 1 1 calc R U . . .
H20C H 0.326683 -0.195879 0.806338 0.116 Uiso 1 1 calc R U . . .
C19A C 0.4655(6) -0.0545(6) 0.6413(5) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.495874 -0.091416 0.612484 0.129 Uiso 1 1 calc R U . . .
H19B H 0.506499 -0.015729 0.635086 0.129 Uiso 1 1 calc R U . . .
H19C H 0.422696 -0.022689 0.615604 0.129 Uiso 1 1 calc R U . . .
C26 C 0.7347(6) 0.2417(5) 0.6296(6) 0.082(3) Uani 1 1 d . . . . .
H26D H 0.673692 0.248995 0.656971 0.122 Uiso 1 1 calc R U . . .
H26E H 0.764329 0.225807 0.671096 0.122 Uiso 1 1 calc R U . . .
H26F H 0.741590 0.197704 0.608410 0.122 Uiso 1 1 calc R U . . .
C103 C 0.2250(6) 0.1161(7) 0.6215(6) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.194160 0.136599 0.666862 0.103 Uiso 1 1 calc R U . . .
H10B H 0.237261 0.056093 0.649406 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0150(6) 0.2671(6) 0.6781(6) 0.101(4) Uani 1 1 d . . . . .
H18D H -0.001741 0.259278 0.635761 0.152 Uiso 1 1 calc R U . . .
H18E H -0.034383 0.255957 0.730395 0.152 Uiso 1 1 calc R U . . .
H18F H 0.060963 0.228290 0.690732 0.152 Uiso 1 1 calc R U . . .
C19 C 0.0561(5) 0.3733(9) 0.7123(5) 0.113(5) Uani 1 1 d . . . . .
H19D H 0.095763 0.332638 0.736297 0.170 Uiso 1 1 calc R U . . .
H19E H 0.000109 0.367015 0.756803 0.170 Uiso 1 1 calc R U . . .
H19F H 0.078437 0.430170 0.690486 0.170 Uiso 1 1 calc R U . . .
C28 C 0.8681(5) 0.3108(6) 0.5135(6) 0.079(3) Uani 1 1 d . . . . .
H28D H 0.874094 0.267816 0.491211 0.119 Uiso 1 1 calc R U . . .
H28E H 0.896482 0.292402 0.556343 0.119 Uiso 1 1 calc R U . . .
H28F H 0.894678 0.363287 0.466851 0.119 Uiso 1 1 calc R U . . .
C47 C 0.6297(6) 0.7409(6) -0.0935(5) 0.085(3) Uani 1 1 d . . . . .
H47D H 0.597447 0.785146 -0.076428 0.127 Uiso 1 1 calc R U . . .
H47E H 0.620057 0.743715 -0.144062 0.127 Uiso 1 1 calc R U . . .
H47F H 0.690893 0.748685 -0.106503 0.127 Uiso 1 1 calc R U . . .
C105 C 0.3552(6) 0.1747(6) 0.6176(6) 0.084(3) Uani 1 1 d . . . . .
H10C H 0.407141 0.208400 0.578520 0.125 Uiso 1 1 calc R U . . .
H10D H 0.370890 0.119779 0.653761 0.125 Uiso 1 1 calc R U . . .
H10E H 0.318645 0.203298 0.653366 0.125 Uiso 1 1 calc R U . . .
C47A C -0.0219(6) 0.1623(6) 1.3447(5) 0.088(3) Uani 1 1 d . . . . .
H47A H -0.074760 0.139170 1.350417 0.132 Uiso 1 1 calc R U . . .
H47B H -0.034990 0.212226 1.357655 0.132 Uiso 1 1 calc R U . . .
H47C H 0.004487 0.120321 1.384377 0.132 Uiso 1 1 calc R U . . .
C101 C 0.0849(8) 0.0751(7) 0.6225(7) 0.110(4) Uani 1 1 d . . . . .
H10F H 0.056516 0.087813 0.673582 0.132 Uiso 1 1 calc R U . . .
H10G H 0.097736 0.014606 0.641896 0.132 Uiso 1 1 calc R U . . .
C104 C 0.3082(7) 0.1637(6) 0.5678(7) 0.097(4) Uani 1 1 d . . . . .
H10H H 0.345328 0.133858 0.532828 0.116 Uiso 1 1 calc R U . . .
H10I H 0.296513 0.219661 0.528457 0.116 Uiso 1 1 calc R U . . .
C102 C 0.1671(9) 0.1248(7) 0.5701(7) 0.118(5) Uani 1 1 d . . . . .
H10J H 0.153428 0.184679 0.543814 0.141 Uiso 1 1 calc R U . . .
H10K H 0.198869 0.106251 0.523507 0.141 Uiso 1 1 calc R U . . .
C100 C 0.0221(8) 0.0962(8) 0.5696(8) 0.129(5) Uani 1 1 d . . . . .
H10L H 0.043401 0.070922 0.527779 0.194 Uiso 1 1 calc R U . . .
H10M H 0.019206 0.157088 0.539995 0.194 Uiso 1 1 calc R U . . .
H10N H -0.035109 0.073695 0.608321 0.194 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
Mo1A S40A 2.3774(19) . ?
Mo1A O2A 1.966(4) . ?
Mo1A O1A 1.920(4) . ?
Mo1A C1A 2.164(6) . ?
Mo1A N10A 1.665(5) . ?
Mo1 S40 2.3767(17) . ?
Mo1 O1 1.941(4) . ?
Mo1 O2 1.977(4) . ?
Mo1 N10 1.657(5) . ?
Mo1 C1 2.183(6) . ?
S40A C40A 1.785(6) . ?
S40 C40 1.762(7) . ?
O2A C16A 1.339(7) . ?
O1 C10 1.351(7) . ?
O2 C16 1.342(8) . ?
O1A C10A 1.367(7) . ?
N3A N2A 1.326(7) . ?
N3A C2A 1.367(7) . ?
N3A C61A 1.462(7) . ?
N1A N2A 1.337(7) . ?
N1A C1A 1.350(7) . ?
N1A C11A 1.453(7) . ?
N1 N2 1.353(6) . ?
N1 C1 1.352(8) . ?
N1 C11 1.433(8) . ?
N2 N3 1.315(7) . ?
N3 C2 1.364(8) . ?
N3 C61 1.470(7) . ?
C2A C1A 1.391(8) . ?
C2A C5A 1.467(8) . ?
C15A C14A 1.368(9) . ?
C15A C16A 1.416(9) . ?
C15A C29A 1.559(9) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.384(9) . ?
C2 C5 1.462(9) . ?
C2 C1 1.368(8) . ?
C15 C16 1.404(9) . ?
C15 C14 1.378(10) . ?
C15 C29 1.548(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(8) . ?
C6 C7 1.375(9) . ?
C5 C10 1.421(9) . ?
C16A C11A 1.384(8) . ?
C5A C10A 1.401(9) . ?
C5A C6A 1.401(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(8) . ?
C8 C7 1.394(9) . ?
C13A C12A 1.385(9) . ?
C13A C25A 1.539(9) . ?
C11A C12A 1.386(9) . ?
C12A H12A 0.9500 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C16 C11 1.413(8) . ?
C29A C30A 1.523(9) . ?
C29A C32A 1.547(9) . ?
C29A C31A 1.549(9) . ?
C21A C9A 1.545(9) . ?
C21A C22A 1.510(10) . ?
C21A C24A 1.530(9) . ?
C21A C23A 1.557(10) . ?
C10 C9 1.381(9) . ?
C9A C10A 1.402(9) . ?
C9A C8A 1.393(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(9) . ?
C25A C27A 1.507(10) . ?
C25A C26A 1.543(9) . ?
C25A C28A 1.529(10) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.407(9) . ?
C40 C41 1.380(10) . ?
C40 C45 1.425(9) . ?
C11 C12 1.375(9) . ?
C29 C30 1.564(9) . ?
C29 C32 1.527(10) . ?
C29 C31 1.525(10) . ?
C9 C21 1.548(9) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C7A C6A 1.368(8) . ?
C7A C17A 1.538(9) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C6A H6A 0.9500 . ?
C13 C12 1.383(9) . ?
C13 C25 1.523(10) . ?
C17A C18A 1.527(10) . ?
C17A C20A 1.494(10) . ?
C17A C19A 1.517(10) . ?
C7 C17 1.537(9) . ?
C12 H12 0.9500 . ?
C41 C42 1.388(10) . ?
C41 C46 1.518(9) . ?
C17 C20 1.511(11) . ?
C17 C18 1.554(12) . ?
C17 C19 1.473(11) . ?
C41A C40A 1.401(9) . ?
C41A C42A 1.378(10) . ?
C41A C46A 1.510(10) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C45 C48 1.521(10) . ?
C45 C44 1.352(10) . ?
C40A C45A 1.390(10) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 C21 1.543(10) . ?
C21 C24 1.549(10) . ?
C21 C23 1.519(10) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C45A C48A 1.515(9) . ?
C45A C44A 1.402(9) . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.397(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C25 1.523(10) . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C43 C44 1.399(11) . ?
C43 C47 1.497(11) . ?
C25 C26 1.546(11) . ?
C25 C28 1.530(10) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C44 H44 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C43A C44A 1.395(10) . ?
C43A C47A 1.505(10) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C44A H44A 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.504(12) . ?
C103 C102 1.533(15) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 C104 1.484(13) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.505(14) . ?
C101 C100 1.585(15) . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C100 H10L 0.9800 . ?
C100 H10M 0.9800 . ?
C100 H10N 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
O2A Mo1A S40A 91.64(13) . . ?
O2A Mo1A C1A 78.78(19) . . ?
O1A Mo1A S40A 101.65(13) . . ?
O1A Mo1A O2A 146.22(18) . . ?
O1A Mo1A C1A 78.4(2) . . ?
C1A Mo1A S40A 159.96(16) . . ?
N10A Mo1A S40A 101.2(2) . . ?
N10A Mo1A O2A 105.3(2) . . ?
N10A Mo1A O1A 102.4(2) . . ?
N10A Mo1A C1A 98.3(3) . . ?
O1 Mo1 S40 101.56(13) . . ?
O1 Mo1 O2 142.88(18) . . ?
O1 Mo1 C1 77.8(2) . . ?
O2 Mo1 S40 94.88(13) . . ?
O2 Mo1 C1 78.4(2) . . ?
N10 Mo1 S40 97.09(19) . . ?
N10 Mo1 O1 105.0(2) . . ?
N10 Mo1 O2 105.7(2) . . ?
N10 Mo1 C1 96.6(3) . . ?
C1 Mo1 S40 165.92(17) . . ?
C40A S40A Mo1A 110.0(2) . . ?
C40 S40 Mo1 118.1(2) . . ?
C16A O2A Mo1A 138.0(4) . . ?
C10 O1 Mo1 141.8(4) . . ?
C16 O2 Mo1 136.1(4) . . ?
C10A O1A Mo1A 139.0(4) . . ?
N2A N3A C2A 113.1(5) . . ?
N2A N3A C61A 115.0(5) . . ?
C2A N3A C61A 131.9(5) . . ?
N2A N1A C1A 115.0(5) . . ?
N2A N1A C11A 118.4(5) . . ?
C1A N1A C11A 126.5(5) . . ?
N3A N2A N1A 102.6(5) . . ?
N2 N1 C11 117.5(5) . . ?
C1 N1 N2 113.6(5) . . ?
C1 N1 C11 128.9(5) . . ?
N3 N2 N1 102.3(5) . . ?
N2 N3 C2 113.8(5) . . ?
N2 N3 C61 113.9(5) . . ?
C2 N3 C61 132.2(6) . . ?
N3A C2A C1A 105.7(5) . . ?
N3A C2A C5A 126.8(5) . . ?
C1A C2A C5A 127.3(5) . . ?
C14A C15A C16A 118.9(6) . . ?
C14A C15A C29A 121.4(6) . . ?
C16A C15A C29A 119.6(6) . . ?
C15A C14A H14A 118.1 . . ?
C15A C14A C13A 123.9(6) . . ?
C13A C14A H14A 118.1 . . ?
N3 C2 C5 127.8(5) . . ?
N3 C2 C1 105.5(5) . . ?
C1 C2 C5 126.5(5) . . ?
C16 C15 C29 119.1(6) . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 C29 121.7(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C6 C5 C2 123.0(6) . . ?
C6 C5 C10 119.0(6) . . ?
C10 C5 C2 117.9(5) . . ?
O2A C16A C15A 121.0(6) . . ?
O2A C16A C11A 122.1(6) . . ?
C11A C16A C15A 116.8(6) . . ?
N1A C1A Mo1A 129.1(4) . . ?
N1A C1A C2A 103.6(5) . . ?
C2A C1A Mo1A 127.1(4) . . ?
C10A C5A C2A 116.6(5) . . ?
C10A C5A C6A 119.2(6) . . ?
C6A C5A C2A 124.2(6) . . ?
C9 C8 H8 118.1 . . ?
C9 C8 C7 123.8(7) . . ?
C7 C8 H8 118.1 . . ?
C14A C13A C12A 117.7(6) . . ?
C14A C13A C25A 119.5(6) . . ?
C12A C13A C25A 122.7(6) . . ?
C16A C11A N1A 117.8(6) . . ?
C16A C11A C12A 123.6(6) . . ?
C12A C11A N1A 118.5(5) . . ?
C13A C12A C11A 119.0(6) . . ?
C13A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
N3A C61A H61A 109.5 . . ?
N3A C61A H61B 109.5 . . ?
N3A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
O2 C16 C15 122.1(6) . . ?
O2 C16 C11 121.4(6) . . ?
C15 C16 C11 116.6(6) . . ?
C30A C29A C15A 109.8(5) . . ?
C30A C29A C32A 107.9(5) . . ?
C30A C29A C31A 109.8(6) . . ?
C32A C29A C15A 111.6(6) . . ?
C32A C29A C31A 107.1(6) . . ?
C31A C29A C15A 110.7(5) . . ?
C9A C21A C23A 107.7(6) . . ?
C22A C21A C9A 112.6(6) . . ?
C22A C21A C24A 107.6(6) . . ?
C22A C21A C23A 111.5(6) . . ?
C24A C21A C9A 111.2(6) . . ?
C24A C21A C23A 106.1(6) . . ?
O1 C10 C5 119.2(6) . . ?
O1 C10 C9 120.1(6) . . ?
C9 C10 C5 120.6(5) . . ?
N1 C1 Mo1 126.4(4) . . ?
N1 C1 C2 104.8(5) . . ?
C2 C1 Mo1 128.8(5) . . ?
C10A C9A C21A 121.5(6) . . ?
C8A C9A C21A 121.4(6) . . ?
C8A C9A C10A 117.1(6) . . ?
C15 C14 H14 118.1 . . ?
C15 C14 C13 123.9(6) . . ?
C13 C14 H14 118.1 . . ?
O1A C10A C5A 119.8(6) . . ?
O1A C10A C9A 119.3(6) . . ?
C5A C10A C9A 120.9(6) . . ?
C13A C25A C26A 109.1(6) . . ?
C27A C25A C13A 110.0(6) . . ?
C27A C25A C26A 108.2(6) . . ?
C27A C25A C28A 110.8(7) . . ?
C28A C25A C13A 111.2(6) . . ?
C28A C25A C26A 107.4(6) . . ?
C9A C8A H8A 118.3 . . ?
C9A C8A C7A 123.3(6) . . ?
C7A C8A H8A 118.3 . . ?
C41 C40 S40 125.6(5) . . ?
C41 C40 C45 119.0(6) . . ?
C45 C40 S40 115.5(5) . . ?
C16 C11 N1 116.6(6) . . ?
C12 C11 N1 120.1(5) . . ?
C12 C11 C16 123.2(6) . . ?
C15 C29 C30 110.5(6) . . ?
C32 C29 C15 108.9(5) . . ?
C32 C29 C30 108.1(6) . . ?
C31 C29 C15 111.8(5) . . ?
C31 C29 C30 107.3(6) . . ?
C31 C29 C32 110.2(7) . . ?
C8 C9 C21 121.3(6) . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 C21 121.1(5) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C8A C7A C17A 120.0(6) . . ?
C6A C7A C8A 117.6(6) . . ?
C6A C7A C17A 122.3(6) . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C5A C6A H6A 119.1 . . ?
C7A C6A C5A 121.8(6) . . ?
C7A C6A H6A 119.1 . . ?
C14 C13 C25 123.6(6) . . ?
C12 C13 C14 117.2(7) . . ?
C12 C13 C25 119.2(6) . . ?
C18A C17A C7A 110.6(6) . . ?
C20A C17A C7A 111.5(6) . . ?
C20A C17A C18A 106.9(7) . . ?
C20A C17A C19A 110.2(7) . . ?
C19A C17A C7A 109.0(6) . . ?
C19A C17A C18A 108.6(7) . . ?
C6 C7 C8 117.6(6) . . ?
C6 C7 C17 120.3(6) . . ?
C8 C7 C17 122.0(6) . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C40 C41 C42 119.6(6) . . ?
C40 C41 C46 121.9(6) . . ?
C42 C41 C46 118.5(7) . . ?
C7 C17 C18 108.1(6) . . ?
C20 C17 C7 110.2(6) . . ?
C20 C17 C18 105.7(7) . . ?
C19 C17 C7 114.3(6) . . ?
C19 C17 C20 109.8(7) . . ?
C19 C17 C18 108.3(8) . . ?
C40A C41A C46A 122.6(7) . . ?
C42A C41A C40A 119.8(7) . . ?
C42A C41A C46A 117.4(7) . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C40 C45 C48 120.7(7) . . ?
C44 C45 C40 119.6(7) . . ?
C44 C45 C48 119.7(7) . . ?
C41A C40A S40A 115.3(5) . . ?
C45A C40A S40A 125.2(5) . . ?
C45A C40A C41A 119.5(6) . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
C9 C21 C24 112.4(5) . . ?
C22 C21 C9 110.5(6) . . ?
C22 C21 C24 106.5(6) . . ?
C23 C21 C9 110.9(6) . . ?
C23 C21 C22 109.0(6) . . ?
C23 C21 C24 107.3(7) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C40A C45A C48A 121.1(6) . . ?
C40A C45A C44A 119.0(7) . . ?
C44A C45A C48A 120.0(7) . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N3 C61 H61D 109.5 . . ?
N3 C61 H61E 109.5 . . ?
N3 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C41A C42A H42A 118.8 . . ?
C41A C42A C43A 122.5(7) . . ?
C43A C42A H42A 118.8 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.5(8) . . ?
C43 C42 H42 118.8 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
C45 C48 H48D 109.5 . . ?
C45 C48 H48E 109.5 . . ?
C45 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C42 C43 C44 116.6(7) . . ?
C42 C43 C47 121.4(9) . . ?
C44 C43 C47 121.9(8) . . ?
C13 C25 C27 109.2(6) . . ?
C13 C25 C26 110.4(6) . . ?
C13 C25 C28 111.6(6) . . ?
C27 C25 C26 108.1(7) . . ?
C27 C25 C28 109.7(7) . . ?
C28 C25 C26 107.8(7) . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C45 C44 C43 122.8(7) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C41 C46 H46D 109.5 . . ?
C41 C46 H46E 109.5 . . ?
C41 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C42A C43A C47A 122.8(8) . . ?
C44A C43A C42A 116.5(7) . . ?
C44A C43A C47A 120.6(8) . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C45A C44A H44A 118.7 . . ?
C43A C44A C45A 122.5(7) . . ?
C43A C44A H44A 118.7 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
H10A C103 H10B 107.8 . . ?
C104 C103 H10A 109.0 . . ?
C104 C103 H10B 109.0 . . ?
C104 C103 C102 113.0(9) . . ?
C102 C103 H10A 109.0 . . ?
C102 C103 H10B 109.0 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C43 C47 H47D 109.5 . . ?
C43 C47 H47E 109.5 . . ?
C43 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C104 C105 H10C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
H10F C101 H10G 108.0 . . ?
C102 C101 H10F 109.3 . . ?
C102 C101 H10G 109.3 . . ?
C102 C101 C100 111.4(10) . . ?
C100 C101 H10F 109.3 . . ?
C100 C101 H10G 109.3 . . ?
C103 C104 H10H 108.7 . . ?
C103 C104 H10I 108.7 . . ?
C105 C104 C103 114.1(9) . . ?
C105 C104 H10H 108.7 . . ?
C105 C104 H10I 108.7 . . ?
H10H C104 H10I 107.6 . . ?
C103 C102 H10J 108.8 . . ?
C103 C102 H10K 108.8 . . ?
C101 C102 C103 113.6(9) . . ?
C101 C102 H10J 108.8 . . ?
C101 C102 H10K 108.8 . . ?
H10J C102 H10K 107.7 . . ?
C101 C100 H10L 109.5 . . ?
C101 C100 H10M 109.5 . . ?
C101 C100 H10N 109.5 . . ?
H10L C100 H10M 109.5 . . ?
H10L C100 H10N 109.5 . . ?
H10M C100 H10N 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
Mo1A S40A C40A C41A -142.4(5) . . . . ?
Mo1A S40A C40A C45A 39.3(7) . . . . ?
Mo1A O2A C16A C15A -147.1(5) . . . . ?
Mo1A O2A C16A C11A 36.0(10) . . . . ?
Mo1A O1A C10A C5A -44.6(9) . . . . ?
Mo1A O1A C10A C9A 135.3(6) . . . . ?
Mo1 S40 C40 C41 -16.6(7) . . . . ?
Mo1 S40 C40 C45 162.3(4) . . . . ?
Mo1 O1 C10 C5 35.8(10) . . . . ?
Mo1 O1 C10 C9 -143.4(6) . . . . ?
Mo1 O2 C16 C15 143.9(5) . . . . ?
Mo1 O2 C16 C11 -38.1(9) . . . . ?
S40A C40A C45A C48A 2.7(11) . . . . ?
S40A C40A C45A C44A -177.5(6) . . . . ?
S40 C40 C41 C42 179.4(6) . . . . ?
S40 C40 C41 C46 0.1(11) . . . . ?
S40 C40 C45 C48 0.4(9) . . . . ?
S40 C40 C45 C44 -179.8(6) . . . . ?
O2A C16A C11A N1A -6.1(9) . . . . ?
O2A C16A C11A C12A 175.7(6) . . . . ?
O1 C10 C9 C8 -177.7(6) . . . . ?
O1 C10 C9 C21 1.9(10) . . . . ?
O2 C16 C11 N1 -1.2(9) . . . . ?
O2 C16 C11 C12 178.4(6) . . . . ?
N3A C2A C1A Mo1A 174.9(4) . . . . ?
N3A C2A C1A N1A 0.2(6) . . . . ?
N3A C2A C5A C10A -169.2(6) . . . . ?
N3A C2A C5A C6A 13.3(10) . . . . ?
N1A C11A C12A C13A -177.2(5) . . . . ?
N2A N3A C2A C1A -0.4(7) . . . . ?
N2A N3A C2A C5A -176.3(5) . . . . ?
N2A N1A C1A Mo1A -174.5(4) . . . . ?
N2A N1A C1A C2A 0.1(7) . . . . ?
N2A N1A C11A C16A 170.6(5) . . . . ?
N2A N1A C11A C12A -11.0(8) . . . . ?
N1 N2 N3 C2 -1.1(7) . . . . ?
N1 N2 N3 C61 -177.9(5) . . . . ?
N1 C11 C12 C13 -178.4(6) . . . . ?
N2 N1 C1 Mo1 177.0(4) . . . . ?
N2 N1 C1 C2 -1.8(7) . . . . ?
N2 N1 C11 C16 -162.5(6) . . . . ?
N2 N1 C11 C12 18.0(9) . . . . ?
N2 N3 C2 C5 175.3(6) . . . . ?
N2 N3 C2 C1 0.0(7) . . . . ?
N3 C2 C5 C6 -10.9(10) . . . . ?
N3 C2 C5 C10 171.1(6) . . . . ?
N3 C2 C1 Mo1 -177.8(4) . . . . ?
N3 C2 C1 N1 1.0(7) . . . . ?
C2A N3A N2A N1A 0.4(6) . . . . ?
C2A C5A C10A O1A 5.7(9) . . . . ?
C2A C5A C10A C9A -174.3(6) . . . . ?
C2A C5A C6A C7A 177.4(6) . . . . ?
C15A C14A C13A C12A -0.8(9) . . . . ?
C15A C14A C13A C25A -178.2(6) . . . . ?
C15A C16A C11A N1A 176.9(5) . . . . ?
C15A C16A C11A C12A -1.4(9) . . . . ?
C14A C15A C16A O2A -176.5(6) . . . . ?
C14A C15A C16A C11A 0.6(9) . . . . ?
C14A C15A C29A C30A 115.6(7) . . . . ?
C14A C15A C29A C32A -4.0(8) . . . . ?
C14A C15A C29A C31A -123.1(7) . . . . ?
C14A C13A C12A C11A 0.1(9) . . . . ?
C14A C13A C25A C27A 61.6(8) . . . . ?
C14A C13A C25A C26A -57.0(8) . . . . ?
C14A C13A C25A C28A -175.3(6) . . . . ?
C2 C5 C10 O1 -1.7(9) . . . . ?
C2 C5 C10 C9 177.4(6) . . . . ?
C15 C16 C11 N1 176.9(6) . . . . ?
C15 C16 C11 C12 -3.6(10) . . . . ?
C15 C14 C13 C12 -1.8(10) . . . . ?
C15 C14 C13 C25 175.2(7) . . . . ?
C6 C5 C10 O1 -179.8(6) . . . . ?
C6 C5 C10 C9 -0.6(10) . . . . ?
C6 C7 C17 C20 137.5(7) . . . . ?
C6 C7 C17 C18 -107.4(8) . . . . ?
C6 C7 C17 C19 13.2(11) . . . . ?
C5 C2 C1 Mo1 6.9(10) . . . . ?
C5 C2 C1 N1 -174.4(6) . . . . ?
C5 C6 C7 C8 1.4(10) . . . . ?
C5 C6 C7 C17 -179.2(6) . . . . ?
C5 C10 C9 C8 3.1(10) . . . . ?
C5 C10 C9 C21 -177.3(6) . . . . ?
C16A C15A C14A C13A 0.4(10) . . . . ?
C16A C15A C29A C30A -62.4(7) . . . . ?
C16A C15A C29A C32A 178.1(6) . . . . ?
C16A C15A C29A C31A 58.9(8) . . . . ?
C16A C11A C12A C13A 1.0(9) . . . . ?
C1A N1A N2A N3A -0.3(6) . . . . ?
C1A N1A C11A C16A -13.1(9) . . . . ?
C1A N1A C11A C12A 165.2(6) . . . . ?
C1A C2A C5A C10A 15.7(9) . . . . ?
C1A C2A C5A C6A -161.8(6) . . . . ?
C5A C2A C1A Mo1A -9.2(9) . . . . ?
C5A C2A C1A N1A 176.1(6) . . . . ?
C8 C9 C21 C22 -118.7(7) . . . . ?
C8 C9 C21 C24 0.1(10) . . . . ?
C8 C9 C21 C23 120.2(7) . . . . ?
C8 C7 C17 C20 -43.1(10) . . . . ?
C8 C7 C17 C18 72.0(9) . . . . ?
C8 C7 C17 C19 -167.4(8) . . . . ?
C11A N1A N2A N3A 176.4(5) . . . . ?
C11A N1A C1A Mo1A 9.1(9) . . . . ?
C11A N1A C1A C2A -176.3(5) . . . . ?
C12A C13A C25A C27A -115.7(7) . . . . ?
C12A C13A C25A C26A 125.7(7) . . . . ?
C12A C13A C25A C28A 7.5(9) . . . . ?
C61A N3A N2A N1A 178.8(5) . . . . ?
C61A N3A C2A C1A -178.4(6) . . . . ?
C61A N3A C2A C5A 5.6(10) . . . . ?
C16 C15 C14 C13 0.2(11) . . . . ?
C16 C15 C29 C30 177.5(6) . . . . ?
C16 C15 C29 C32 -63.9(8) . . . . ?
C16 C15 C29 C31 58.1(8) . . . . ?
C16 C11 C12 C13 2.1(11) . . . . ?
C29A C15A C14A C13A -177.5(6) . . . . ?
C29A C15A C16A O2A 1.6(9) . . . . ?
C29A C15A C16A C11A 178.6(5) . . . . ?
C21A C9A C10A O1A -3.9(10) . . . . ?
C21A C9A C10A C5A 176.0(6) . . . . ?
C21A C9A C8A C7A -178.2(6) . . . . ?
C10 C9 C21 C22 61.7(9) . . . . ?
C10 C9 C21 C24 -179.4(7) . . . . ?
C10 C9 C21 C23 -59.3(9) . . . . ?
C1 N1 N2 N3 1.7(7) . . . . ?
C1 N1 C11 C16 19.1(10) . . . . ?
C1 N1 C11 C12 -160.4(7) . . . . ?
C1 C2 C5 C6 163.4(6) . . . . ?
C1 C2 C5 C10 -14.6(10) . . . . ?
C9A C8A C7A C6A 1.0(10) . . . . ?
C9A C8A C7A C17A 178.3(6) . . . . ?
C14 C15 C16 O2 -179.6(6) . . . . ?
C14 C15 C16 C11 2.3(9) . . . . ?
C14 C15 C29 C30 -0.3(9) . . . . ?
C14 C15 C29 C32 118.4(7) . . . . ?
C14 C15 C29 C31 -119.7(8) . . . . ?
C14 C13 C12 C11 0.6(10) . . . . ?
C14 C13 C25 C27 118.0(7) . . . . ?
C14 C13 C25 C26 -123.3(8) . . . . ?
C14 C13 C25 C28 -3.5(10) . . . . ?
C10A C5A C6A C7A 0.0(10) . . . . ?
C10A C9A C8A C7A 2.2(10) . . . . ?
C25A C13A C12A C11A 177.4(5) . . . . ?
C8A C9A C10A O1A 175.7(6) . . . . ?
C8A C9A C10A C5A -4.3(10) . . . . ?
C8A C7A C6A C5A -2.0(10) . . . . ?
C8A C7A C17A C18A 46.0(9) . . . . ?
C8A C7A C17A C20A 164.9(7) . . . . ?
C8A C7A C17A C19A -73.2(9) . . . . ?
C40 C41 C42 C43 -0.4(12) . . . . ?
C40 C45 C44 C43 0.9(12) . . . . ?
C11 N1 N2 N3 -176.9(5) . . . . ?
C11 N1 C1 Mo1 -4.5(10) . . . . ?
C11 N1 C1 C2 176.7(6) . . . . ?
C29 C15 C16 O2 2.5(10) . . . . ?
C29 C15 C16 C11 -175.5(6) . . . . ?
C29 C15 C14 C13 178.0(6) . . . . ?
C9 C8 C7 C6 1.3(11) . . . . ?
C9 C8 C7 C17 -178.1(7) . . . . ?
C6A C5A C10A O1A -176.7(6) . . . . ?
C6A C5A C10A C9A 3.3(10) . . . . ?
C6A C7A C17A C18A -136.7(7) . . . . ?
C6A C7A C17A C20A -17.9(10) . . . . ?
C6A C7A C17A C19A 104.0(8) . . . . ?
C17A C7A C6A C5A -179.4(6) . . . . ?
C7 C6 C5 C2 -179.6(6) . . . . ?
C7 C6 C5 C10 -1.7(10) . . . . ?
C7 C8 C9 C10 -3.5(10) . . . . ?
C7 C8 C9 C21 176.9(7) . . . . ?
C12 C13 C25 C27 -65.0(8) . . . . ?
C12 C13 C25 C26 53.7(9) . . . . ?
C12 C13 C25 C28 173.5(7) . . . . ?
C41 C40 C45 C48 179.3(7) . . . . ?
C41 C40 C45 C44 -0.8(10) . . . . ?
C41 C42 C43 C44 0.4(12) . . . . ?
C41 C42 C43 C47 180.0(7) . . . . ?
C41A C40A C45A C48A -175.6(7) . . . . ?
C41A C40A C45A C44A 4.2(11) . . . . ?
C41A C42A C43A C44A 2.5(12) . . . . ?
C41A C42A C43A C47A -178.7(8) . . . . ?
C45 C40 C41 C42 0.5(11) . . . . ?
C45 C40 C41 C46 -178.8(6) . . . . ?
C40A C41A C42A C43A 0.9(12) . . . . ?
C40A C45A C44A C43A -0.6(12) . . . . ?
C61 N3 C2 C5 -8.5(11) . . . . ?
C61 N3 C2 C1 176.2(6) . . . . ?
C48A C45A C44A C43A 179.2(8) . . . . ?
C42A C41A C40A S40A 177.2(6) . . . . ?
C42A C41A C40A C45A -4.3(11) . . . . ?
C42A C43A C44A C45A -2.7(12) . . . . ?
C42 C43 C44 C45 -0.7(12) . . . . ?
C22A C21A C9A C10A 56.3(9) . . . . ?
C22A C21A C9A C8A -123.3(7) . . . . ?
C48 C45 C44 C43 -179.2(7) . . . . ?
C46A C41A C40A S40A 1.4(10) . . . . ?
C46A C41A C40A C45A 179.9(7) . . . . ?
C46A C41A C42A C43A 176.9(8) . . . . ?
C25 C13 C12 C11 -176.5(7) . . . . ?
C24A C21A C9A C10A 177.1(7) . . . . ?
C24A C21A C9A C8A -2.5(10) . . . . ?
C23A C21A C9A C10A -67.0(8) . . . . ?
C23A C21A C9A C8A 113.4(7) . . . . ?
C46 C41 C42 C43 179.0(7) . . . . ?
C47 C43 C44 C45 179.8(8) . . . . ?
C47A C43A C44A C45A 178.6(8) . . . . ?
C104 C103 C102 C101 178.1(9) . . . . ?
C102 C103 C104 C105 165.1(9) . . . . ?
C100 C101 C102 C103 172.0(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 102 electrons were 
found in a volume of 729Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.25[C6H14] per formula unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.962 0.000 0.500 713.0 101.5 '2 C6H14'
2 0.000 0.500 0.000 16.5 0.0 ?
3 -0.063 0.444 0.344 7.2 0.7 ?
4 0.063 0.556 0.656 7.2 0.7 ?
5 0.450 0.778 0.111 7.2 0.6 ?
6 0.550 0.222 0.889 7.2 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_426n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364775'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H86 Cl2 Mo2 N6 O4, 0.75(C7 H8)'
_chemical_formula_sum            'C67.25 H92 Cl2 Mo2 N6 O4'
_chemical_formula_weight         1311.24
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0665(10)
_cell_length_b                   10.9440(11)
_cell_length_c                   30.514(3)
_cell_angle_alpha                90.214(4)
_cell_angle_beta                 97.829(4)
_cell_angle_gamma                94.020(4)
_cell_volume                     3321.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.486
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.9006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1375
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.536
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12646
_reflns_number_total             13717
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13717
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+29.7411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7465(14)
 0.2535(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C61A
 1.5 with sigma of 0.02
 C106-C100
 1.54 with sigma of 0.02
 N2A-C61C
 1.5 with sigma of 0.02
 C100-C101
 1.39 with sigma of 0.01
 C101-C102
 1.39 with sigma of 0.01
 C102-C103
 1.39 with sigma of 0.01
 C103-C104
 1.39 with sigma of 0.01
 C104-C105
 1.39 with sigma of 0.01
 C105-C100
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C61A \\sim N2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
C100 \\sim C106: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
C61 \\sim N3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
C61B \\sim N3A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C100) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C61A)=Sof(H61J)=Sof(H61K)=Sof(H61L)=1-FVAR(1)
 Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=FVAR(1)
 Sof(C61C)=Sof(H61G)=Sof(H61H)=Sof(H61I)=1-FVAR(2)
 Sof(C61B)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(2)
 Fixed Sof: C100(0.75) C104(0.75) H104(0.75) C101(0.75) H101(0.75) C105(0.75)
 H105(0.75) C102(0.75) H102(0.75) C103(0.75) H103(0.75) C106(0.75) H10A(0.75)
 H10B(0.75) H10C(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C6(H6), C12(H12), C14(H14), C8A(H8A), C12A(H12A), C8(H8),
 C14A(H14A), C104(H104), C101(H101), C105(H105), C102(H102), C103(H103)
6.b Idealised Me refined as rotating group:
 C30A(H30A,H30B,H30C), C24(H24A,H24B,H24C), C22A(H22A,H22B,H22C), C30(H30D,
 H30E,H30F), C28(H28A,H28B,H28C), C26A(H26A,H26B,H26C), C22(H22D,H22E,H22F),
 C19(H19A,H19B,H19C), C18A(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24A(H24D,H24E,
 H24F), C32A(H32A,H32B,H32C), C32(H32D,H32E,H32F), C27A(H27A,H27B,H27C),
 C61B(H61A,H61B,H61C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C27(H27D,H27E,
 H27F), C20A(H20D,H20E,H20F), C31A(H31D,H31E,H31F), C61(H61D,H61E,H61F),
 C23A(H23D,H23E,H23F), C26(H26D,H26E,H26F), C18(H18D,H18E,H18F), C19A(H19D,H19E,
 H19F), C28A(H28D,H28E,H28F), C106(H10A,H10B,H10C), C61C(H61G,H61H,H61I),
 C61A(H61J,H61K,H61L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1A Mo 0.20739(6) 0.45575(5) 0.23812(2) 0.01774(14) Uani 1 1 d . . . . .
Mo1 Mo 0.43283(6) 0.45962(5) 0.25930(2) 0.01796(14) Uani 1 1 d . . . . .
Cl1 Cl 0.4995(2) 0.66199(16) 0.28462(7) 0.0368(4) Uani 1 1 d . . . . .
Cl1A Cl 0.1665(2) 0.65696(17) 0.21374(7) 0.0373(5) Uani 1 1 d . . . . .
O1A O 0.1746(5) 0.3752(5) 0.18115(16) 0.0264(11) Uani 1 1 d . . . . .
O2 O 0.5009(5) 0.4871(4) 0.20377(16) 0.0242(10) Uani 1 1 d . . . . .
O2A O 0.1388(5) 0.4829(4) 0.29346(16) 0.0235(10) Uani 1 1 d . . . . .
O1 O 0.4539(5) 0.3833(4) 0.31646(16) 0.0245(10) Uani 1 1 d . . . . .
C1 C 0.4568(6) 0.2750(6) 0.2399(2) 0.0183(12) Uani 1 1 d . . . . .
N1A N 0.1479(6) 0.2294(5) 0.29848(18) 0.0217(12) Uani 1 1 d . . . . .
N3 N 0.4639(7) 0.0732(5) 0.2386(3) 0.0337(15) Uani 1 1 d . U . . .
C1A C 0.1653(6) 0.2706(5) 0.2567(2) 0.0162(12) Uani 1 1 d . . . . .
N2 N 0.4728(7) 0.1108(6) 0.1980(2) 0.0329(15) Uani 1 1 d D U . . .
N3A N 0.1311(7) 0.0685(5) 0.2573(2) 0.0329(14) Uani 1 1 d . U . . .
C6A C 0.1303(7) 0.0451(6) 0.1604(2) 0.0226(14) Uani 1 1 d . . . . .
H6A H 0.132404 -0.028998 0.176528 0.027 Uiso 1 1 calc R U . . .
N2A N 0.1272(7) 0.1077(6) 0.2984(2) 0.0339(15) Uani 1 1 d D . . . .
C2A C 0.1529(7) 0.1667(6) 0.2310(2) 0.0193(13) Uani 1 1 d . . . . .
N1 N 0.4703(6) 0.2323(5) 0.19851(19) 0.0232(12) Uani 1 1 d . . . . .
C2 C 0.4597(7) 0.1729(6) 0.2666(2) 0.0203(13) Uani 1 1 d . . . . .
C16A C 0.1157(7) 0.4271(6) 0.3307(2) 0.0200(13) Uani 1 1 d . . . . .
C6 C 0.4868(8) 0.0575(7) 0.3379(2) 0.0259(15) Uani 1 1 d . . . . .
H6 H 0.481739 -0.018036 0.322085 0.031 Uiso 1 1 calc R U . . .
C30A C -0.0610(9) 0.6491(8) 0.3195(3) 0.0375(19) Uani 1 1 d . . . . .
H30A H -0.028473 0.625002 0.292120 0.056 Uiso 1 1 calc R U . . .
H30B H -0.081335 0.735401 0.317943 0.056 Uiso 1 1 calc R U . . .
H30C H -0.142521 0.598170 0.323288 0.056 Uiso 1 1 calc R U . . .
C10A C 0.1494(7) 0.2673(6) 0.1597(2) 0.0209(13) Uani 1 1 d . . . . .
C12 C 0.5113(7) 0.2449(6) 0.1218(2) 0.0236(14) Uani 1 1 d . . . . .
H12 H 0.487917 0.159486 0.118085 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5589(8) 0.3113(7) 0.0874(2) 0.0273(15) Uani 1 1 d . . . . .
C15 C 0.5748(7) 0.4986(6) 0.1328(2) 0.0251(14) Uani 1 1 d . . . . .
C11 C 0.4980(7) 0.3025(6) 0.1613(2) 0.0224(14) Uani 1 1 d . . . . .
C5A C 0.1479(7) 0.1568(6) 0.1832(2) 0.0217(13) Uani 1 1 d . . . . .
C9 C 0.5079(7) 0.2832(6) 0.3845(2) 0.0219(14) Uani 1 1 d . . . . .
C14 C 0.5917(7) 0.4357(7) 0.0945(2) 0.0256(15) Uani 1 1 d . . . . .
H14 H 0.628015 0.480714 0.071815 0.031 Uiso 1 1 calc R U . . .
C15A C 0.0719(7) 0.4955(7) 0.3655(2) 0.0232(14) Uani 1 1 d . . . . .
C8A C 0.1042(7) 0.1511(6) 0.0921(2) 0.0212(13) Uani 1 1 d . . . . .
H8A H 0.088053 0.148090 0.060725 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5346(10) -0.0579(7) 0.4102(3) 0.0358(19) Uani 1 1 d . . . . .
C10 C 0.4746(7) 0.2788(6) 0.3378(2) 0.0204(13) Uani 1 1 d . . . . .
C24 C 0.4124(8) 0.4821(7) 0.4040(3) 0.0315(17) Uani 1 1 d . . . . .
H24A H 0.392589 0.504639 0.372910 0.047 Uiso 1 1 calc R U . . .
H24B H 0.431340 0.556450 0.422454 0.047 Uiso 1 1 calc R U . . .
H24C H 0.334688 0.434126 0.412888 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4685(7) 0.1664(6) 0.3144(2) 0.0232(14) Uani 1 1 d . . . . .
C25 C 0.5715(9) 0.2443(8) 0.0438(3) 0.0341(18) Uani 1 1 d . . . . .
C21 C 0.5349(7) 0.4055(6) 0.4101(2) 0.0236(14) Uani 1 1 d . . . . .
C7 C 0.5120(8) 0.0581(7) 0.3836(2) 0.0262(15) Uani 1 1 d . . . . .
C7A C 0.1100(7) 0.0400(6) 0.1149(2) 0.0231(14) Uani 1 1 d . . . . .
C22A C 0.2272(8) 0.4701(7) 0.0933(3) 0.0318(17) Uani 1 1 d . . . . .
H22A H 0.302611 0.429050 0.084074 0.048 Uiso 1 1 calc R U . . .
H22B H 0.248319 0.494034 0.124542 0.048 Uiso 1 1 calc R U . . .
H22C H 0.211872 0.543162 0.075343 0.048 Uiso 1 1 calc R U . . .
C21A C 0.1022(8) 0.3836(6) 0.0868(2) 0.0248(15) Uani 1 1 d . . . . .
C29 C 0.6144(9) 0.6370(7) 0.1392(3) 0.0318(17) Uani 1 1 d . . . . .
C30 C 0.4881(11) 0.7052(7) 0.1438(4) 0.048(2) Uani 1 1 d . . . . .
H30D H 0.424230 0.693871 0.116547 0.072 Uiso 1 1 calc R U . . .
H30E H 0.513497 0.792685 0.148813 0.072 Uiso 1 1 calc R U . . .
H30F H 0.446082 0.672328 0.168804 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6286(10) 0.3301(8) 0.0107(3) 0.0386(19) Uani 1 1 d . . . . .
H28A H 0.571073 0.398381 0.004714 0.058 Uiso 1 1 calc R U . . .
H28B H 0.631951 0.285039 -0.016929 0.058 Uiso 1 1 calc R U . . .
H28C H 0.719561 0.361942 0.022925 0.058 Uiso 1 1 calc R U . . .
C17A C 0.0863(9) -0.0807(7) 0.0884(2) 0.0301(16) Uani 1 1 d . . . . .
C26A C 0.1609(9) 0.3219(9) 0.4919(3) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.252592 0.319601 0.484703 0.061 Uiso 1 1 calc R U . . .
H26B H 0.154981 0.282835 0.520504 0.061 Uiso 1 1 calc R U . . .
H26C H 0.138017 0.407229 0.493561 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5693(8) 0.3840(7) 0.4602(2) 0.0286(15) Uani 1 1 d . . . . .
H22D H 0.491662 0.342075 0.471309 0.043 Uiso 1 1 calc R U . . .
H22E H 0.591802 0.463023 0.475605 0.043 Uiso 1 1 calc R U . . .
H22F H 0.646310 0.333428 0.465437 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5220(7) 0.4297(6) 0.1667(2) 0.0227(14) Uani 1 1 d . . . . .
C19 C 0.4186(12) -0.0803(9) 0.4387(3) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.418629 -0.010529 0.458929 0.077 Uiso 1 1 calc R U . . .
H19B H 0.431552 -0.155121 0.455820 0.077 Uiso 1 1 calc R U . . .
H19C H 0.332424 -0.089309 0.419285 0.077 Uiso 1 1 calc R U . . .
C12A C 0.1142(7) 0.2450(7) 0.3761(2) 0.0234(14) Uani 1 1 d . . . . .
H12A H 0.130591 0.160914 0.379635 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5232(8) 0.1717(7) 0.4055(2) 0.0257(15) Uani 1 1 d . . . . .
H8 H 0.542393 0.172563 0.436898 0.031 Uiso 1 1 calc R U . . .
C18A C 0.0881(13) -0.1913(8) 0.1179(3) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.174879 -0.190333 0.136906 0.077 Uiso 1 1 calc R U . . .
H18B H 0.074748 -0.266076 0.099618 0.077 Uiso 1 1 calc R U . . .
H18C H 0.015773 -0.189115 0.136331 0.077 Uiso 1 1 calc R U . . .
C14A C 0.0535(8) 0.4333(7) 0.4038(2) 0.0269(15) Uani 1 1 d . . . . .
H14A H 0.023004 0.477241 0.426939 0.032 Uiso 1 1 calc R U . . .
C29A C 0.0477(8) 0.6317(7) 0.3589(3) 0.0289(16) Uani 1 1 d . . . . .
C25A C 0.0621(7) 0.2530(7) 0.4558(2) 0.0277(15) Uani 1 1 d . . . . .
C20 C 0.5371(11) -0.1704(8) 0.3809(3) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.449647 -0.185373 0.362532 0.068 Uiso 1 1 calc R U . . .
H20B H 0.555709 -0.241740 0.399479 0.068 Uiso 1 1 calc R U . . .
H20C H 0.607417 -0.156516 0.361862 0.068 Uiso 1 1 calc R U . . .
C24A C 0.0688(9) 0.3554(7) 0.0367(2) 0.0345(18) Uani 1 1 d . . . . .
H24D H 0.056902 0.432137 0.020662 0.052 Uiso 1 1 calc R U . . .
H24E H -0.014365 0.302221 0.031131 0.052 Uiso 1 1 calc R U . . .
H24F H 0.142525 0.314057 0.026602 0.052 Uiso 1 1 calc R U . . .
C13A C 0.0767(7) 0.3104(7) 0.4106(2) 0.0232(14) Uani 1 1 d . . . . .
C32A C 0.0014(11) 0.6871(8) 0.4004(3) 0.045(2) Uani 1 1 d . . . . .
H32A H -0.008455 0.774918 0.396138 0.068 Uiso 1 1 calc R U . . .
H32B H 0.068395 0.675355 0.426232 0.068 Uiso 1 1 calc R U . . .
H32C H -0.085164 0.646368 0.405214 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7217(11) 0.6584(9) 0.1798(3) 0.051(3) Uani 1 1 d . . . . .
H32D H 0.684999 0.628819 0.206325 0.077 Uiso 1 1 calc R U . . .
H32E H 0.748164 0.746165 0.183301 0.077 Uiso 1 1 calc R U . . .
H32F H 0.800438 0.613887 0.175859 0.077 Uiso 1 1 calc R U . . .
C27A C -0.0814(8) 0.2644(9) 0.4659(3) 0.039(2) Uani 1 1 d . . . . .
H27A H -0.091656 0.226623 0.494421 0.059 Uiso 1 1 calc R U . . .
H27B H -0.145217 0.222621 0.442554 0.059 Uiso 1 1 calc R U . . .
H27C H -0.099136 0.351116 0.467133 0.059 Uiso 1 1 calc R U . . .
C61B C 0.1047(18) -0.0626(10) 0.2534(4) 0.055(4) Uani 0.73(2) 1 d . U P A 1
H61A H 0.100260 -0.097074 0.282794 0.082 Uiso 0.73(2) 1 calc R U P A 1
H61B H 0.177036 -0.098046 0.240203 0.082 Uiso 0.73(2) 1 calc R U P A 1
H61C H 0.018866 -0.081875 0.234518 0.082 Uiso 0.73(2) 1 calc R U P A 1
C23 C 0.6562(8) 0.4780(7) 0.3942(3) 0.0327(17) Uani 1 1 d . . . . .
H23A H 0.735376 0.429990 0.399428 0.049 Uiso 1 1 calc R U . . .
H23B H 0.674507 0.555867 0.410596 0.049 Uiso 1 1 calc R U . . .
H23C H 0.635810 0.494049 0.362524 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6740(10) 0.6899(8) 0.0994(3) 0.044(2) Uani 1 1 d . . . . .
H31A H 0.754157 0.647713 0.095272 0.065 Uiso 1 1 calc R U . . .
H31B H 0.698738 0.777560 0.104510 0.065 Uiso 1 1 calc R U . . .
H31C H 0.607379 0.678602 0.072877 0.065 Uiso 1 1 calc R U . . .
C11A C 0.1280(7) 0.3015(6) 0.3362(2) 0.0214(13) Uani 1 1 d . . . . .
C27 C 0.4314(11) 0.1922(10) 0.0230(3) 0.053(3) Uani 1 1 d . . . . .
H27D H 0.390718 0.140571 0.044543 0.079 Uiso 1 1 calc R U . . .
H27E H 0.439390 0.143052 -0.003254 0.079 Uiso 1 1 calc R U . . .
H27F H 0.374532 0.259720 0.014577 0.079 Uiso 1 1 calc R U . . .
C9A C 0.1209(7) 0.2655(6) 0.1131(2) 0.0222(14) Uani 1 1 d . . . . .
C20A C 0.1911(11) -0.0901(8) 0.0577(3) 0.047(2) Uani 1 1 d . . . . .
H20D H 0.187701 -0.020788 0.037463 0.071 Uiso 1 1 calc R U . . .
H20E H 0.173196 -0.166931 0.040645 0.071 Uiso 1 1 calc R U . . .
H20F H 0.280496 -0.088800 0.075163 0.071 Uiso 1 1 calc R U . . .
C31A C 0.1787(9) 0.7053(7) 0.3521(3) 0.0356(18) Uani 1 1 d . . . . .
H31D H 0.204441 0.683147 0.323472 0.053 Uiso 1 1 calc R U . . .
H31E H 0.250164 0.686778 0.375815 0.053 Uiso 1 1 calc R U . . .
H31F H 0.165135 0.793092 0.352813 0.053 Uiso 1 1 calc R U . . .
C61 C 0.4580(17) -0.0586(9) 0.2416(4) 0.049(4) Uani 0.738(17) 1 d . U P B 1
H61D H 0.378030 -0.087346 0.254740 0.073 Uiso 0.738(17) 1 calc R U P B 1
H61E H 0.538677 -0.083207 0.260255 0.073 Uiso 0.738(17) 1 calc R U P B 1
H61F H 0.453387 -0.094708 0.211989 0.073 Uiso 0.738(17) 1 calc R U P B 1
C23A C -0.0154(9) 0.4467(7) 0.1015(3) 0.0343(18) Uani 1 1 d . . . . .
H23D H 0.005536 0.469129 0.132918 0.051 Uiso 1 1 calc R U . . .
H23E H -0.096566 0.390669 0.096934 0.051 Uiso 1 1 calc R U . . .
H23F H -0.030613 0.520624 0.084046 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6656(12) 0.1418(9) 0.0533(3) 0.052(3) Uani 1 1 d . . . . .
H26D H 0.755762 0.176915 0.064952 0.078 Uiso 1 1 calc R U . . .
H26E H 0.669368 0.095940 0.025935 0.078 Uiso 1 1 calc R U . . .
H26F H 0.632107 0.086560 0.075207 0.078 Uiso 1 1 calc R U . . .
C100 C 0.8108(16) 0.1610(13) 0.2140(5) 0.080(4) Uani 0.75 1 d D U P . .
C18 C 0.6659(12) -0.0419(9) 0.4412(3) 0.056(3) Uani 1 1 d . . . . .
H18D H 0.739740 -0.022066 0.423950 0.084 Uiso 1 1 calc R U . . .
H18E H 0.681552 -0.118006 0.457238 0.084 Uiso 1 1 calc R U . . .
H18F H 0.661195 0.024832 0.462282 0.084 Uiso 1 1 calc R U . . .
C19A C -0.0549(10) -0.0831(8) 0.0596(3) 0.045(2) Uani 1 1 d . . . . .
H19D H -0.123728 -0.070813 0.078648 0.068 Uiso 1 1 calc R U . . .
H19E H -0.074452 -0.162455 0.044196 0.068 Uiso 1 1 calc R U . . .
H19F H -0.054910 -0.017559 0.037753 0.068 Uiso 1 1 calc R U . . .
C28A C 0.0908(10) 0.1182(8) 0.4565(3) 0.0381(19) Uani 1 1 d . . . . .
H28D H 0.181573 0.109801 0.449187 0.057 Uiso 1 1 calc R U . . .
H28E H 0.025079 0.072584 0.434766 0.057 Uiso 1 1 calc R U . . .
H28F H 0.084397 0.085599 0.486090 0.057 Uiso 1 1 calc R U . . .
C104 C 0.8141(13) 0.3526(13) 0.2475(4) 0.058(4) Uani 0.75 1 d D U P . .
H104 H 0.818853 0.439352 0.245549 0.070 Uiso 0.75 1 calc R U P . .
C101 C 0.8015(14) 0.1060(15) 0.2543(5) 0.068(4) Uani 0.75 1 d D U P . .
H101 H 0.795760 0.019235 0.256466 0.081 Uiso 0.75 1 calc R U P . .
C105 C 0.8189(14) 0.2871(12) 0.2093(4) 0.059(4) Uani 0.75 1 d D U P . .
H105 H 0.827210 0.325303 0.181791 0.071 Uiso 0.75 1 calc R U P . .
C102 C 0.8008(15) 0.1783(14) 0.2910(6) 0.078(5) Uani 0.75 1 d D U P . .
H102 H 0.798766 0.140697 0.318904 0.093 Uiso 0.75 1 calc R U P . .
C103 C 0.8029(14) 0.3034(15) 0.2885(5) 0.071(4) Uani 0.75 1 d D U P . .
H103 H 0.796969 0.353413 0.313558 0.085 Uiso 0.75 1 calc R U P . .
C106 C 0.795(2) 0.071(2) 0.1769(7) 0.102(5) Uani 0.75 1 d D U P . .
H10A H 0.829859 -0.006156 0.187507 0.154 Uiso 0.75 1 calc R U P . .
H10B H 0.844153 0.103280 0.153448 0.154 Uiso 0.75 1 calc R U P . .
H10C H 0.699063 0.057181 0.165318 0.154 Uiso 0.75 1 calc R U P . .
C61C C 0.113(4) -0.0008(19) 0.3242(9) 0.036(9) Uani 0.27(2) 1 d D . P A 2
H61G H 0.185133 0.001165 0.349222 0.054 Uiso 0.27(2) 1 calc R U P A 2
H61H H 0.117284 -0.073352 0.305711 0.054 Uiso 0.27(2) 1 calc R U P A 2
H61I H 0.025660 -0.004237 0.335356 0.054 Uiso 0.27(2) 1 calc R U P A 2
C61A C 0.496(3) -0.001(2) 0.1758(10) 0.034(5) Uani 0.262(17) 1 d D U P B 2
H61J H 0.584986 0.006778 0.166054 0.051 Uiso 0.262(17) 1 calc R U P B 2
H61K H 0.427019 -0.016275 0.150109 0.051 Uiso 0.262(17) 1 calc R U P B 2
H61L H 0.491846 -0.069695 0.196273 0.051 Uiso 0.262(17) 1 calc R U P B 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
Mo1A Mo1 2.2707(8) . ?
Mo1A Cl1A 2.3721(18) . ?
Mo1A O1A 1.923(5) . ?
Mo1A O2A 1.939(5) . ?
Mo1A C1A 2.136(6) . ?
Mo1 Cl1 2.3643(18) . ?
Mo1 O2 1.929(5) . ?
Mo1 O1 1.929(5) . ?
Mo1 C1 2.142(6) . ?
O1A C10A 1.340(8) . ?
O2 C16 1.340(8) . ?
O2A C16A 1.332(8) . ?
O1 C10 1.334(8) . ?
C1 N1 1.374(8) . ?
C1 C2 1.383(9) . ?
N1A C1A 1.382(8) . ?
N1A N2A 1.333(8) . ?
N1A C11A 1.436(9) . ?
N3 N2 1.319(10) . ?
N3 C2 1.389(9) . ?
N3 C61 1.443(11) . ?
C1A C2A 1.368(9) . ?
N2 N1 1.332(8) . ?
N2 C61A 1.446(17) . ?
N3A N2A 1.331(10) . ?
N3A C2A 1.365(9) . ?
N3A C61B 1.443(12) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.394(9) . ?
C6A C7A 1.376(9) . ?
N2A C61C 1.438(16) . ?
C2A C5A 1.455(9) . ?
N1 C11 1.422(9) . ?
C2 C5 1.451(9) . ?
C16A C15A 1.431(9) . ?
C16A C11A 1.398(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(10) . ?
C6 C7 1.383(10) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C29A 1.534(11) . ?
C10A C5A 1.409(9) . ?
C10A C9A 1.413(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(10) . ?
C12 C11 1.384(9) . ?
C13 C14 1.388(11) . ?
C13 C25 1.541(10) . ?
C15 C14 1.391(10) . ?
C15 C29 1.544(10) . ?
C15 C16 1.421(10) . ?
C11 C16 1.401(9) . ?
C9 C10 1.418(9) . ?
C9 C21 1.535(9) . ?
C9 C8 1.390(10) . ?
C14 H14 0.9500 . ?
C15A C14A 1.383(10) . ?
C15A C29A 1.536(10) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.403(10) . ?
C8A C9A 1.393(9) . ?
C17 C7 1.524(10) . ?
C17 C19 1.554(13) . ?
C17 C20 1.522(11) . ?
C17 C18 1.514(13) . ?
C10 C5 1.414(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C21 1.531(10) . ?
C25 C28 1.525(11) . ?
C25 C27 1.536(13) . ?
C25 C26 1.522(13) . ?
C21 C22 1.542(10) . ?
C21 C23 1.544(10) . ?
C7 C8 1.401(10) . ?
C7A C17A 1.532(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A C21A 1.511(11) . ?
C21A C24A 1.544(9) . ?
C21A C9A 1.532(9) . ?
C21A C23A 1.528(11) . ?
C29 C30 1.541(12) . ?
C29 C32 1.535(13) . ?
C29 C31 1.525(10) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17A C18A 1.511(11) . ?
C17A C20A 1.511(12) . ?
C17A C19A 1.565(12) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C25A 1.536(11) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(10) . ?
C12A C11A 1.387(10) . ?
C8 H8 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.393(10) . ?
C29A C32A 1.544(11) . ?
C29A C31A 1.536(11) . ?
C25A C13A 1.539(9) . ?
C25A C27A 1.530(11) . ?
C25A C28A 1.522(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C100 C101 1.381(9) . ?
C100 C105 1.386(9) . ?
C100 C106 1.480(16) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C104 H104 0.9500 . ?
C104 C105 1.376(9) . ?
C104 C103 1.377(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.370(10) . ?
C105 H105 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.371(10) . ?
C103 H103 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C61C H61G 0.9800 . ?
C61C H61H 0.9800 . ?
C61C H61I 0.9800 . ?
C61A H61J 0.9800 . ?
C61A H61K 0.9800 . ?
C61A H61L 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
Mo1 Mo1A Cl1A 105.17(6) . . ?
O1A Mo1A Mo1 105.94(17) . . ?
O1A Mo1A Cl1A 97.63(16) . . ?
O1A Mo1A O2A 145.8(2) . . ?
O1A Mo1A C1A 79.1(2) . . ?
O2A Mo1A Mo1 102.72(16) . . ?
O2A Mo1A Cl1A 92.38(15) . . ?
O2A Mo1A C1A 79.9(2) . . ?
C1A Mo1A Mo1 95.81(17) . . ?
C1A Mo1A Cl1A 158.82(19) . . ?
Mo1A Mo1 Cl1 105.76(6) . . ?
O2 Mo1 Mo1A 101.68(16) . . ?
O2 Mo1 Cl1 92.62(15) . . ?
O2 Mo1 C1 79.6(2) . . ?
O1 Mo1 Mo1A 105.21(16) . . ?
O1 Mo1 Cl1 96.88(16) . . ?
O1 Mo1 O2 147.7(2) . . ?
O1 Mo1 C1 79.9(2) . . ?
C1 Mo1 Mo1A 96.71(17) . . ?
C1 Mo1 Cl1 157.31(18) . . ?
C10A O1A Mo1A 145.4(5) . . ?
C16 O2 Mo1 142.4(4) . . ?
C16A O2A Mo1A 142.0(4) . . ?
C10 O1 Mo1 145.0(4) . . ?
N1 C1 Mo1 127.5(5) . . ?
N1 C1 C2 105.4(6) . . ?
C2 C1 Mo1 127.1(5) . . ?
C1A N1A C11A 127.5(6) . . ?
N2A N1A C1A 110.7(6) . . ?
N2A N1A C11A 120.8(6) . . ?
N2 N3 C2 110.1(6) . . ?
N2 N3 C61 112.3(7) . . ?
C2 N3 C61 137.6(8) . . ?
N1A C1A Mo1A 126.9(4) . . ?
C2A C1A Mo1A 128.6(5) . . ?
C2A C1A N1A 104.6(5) . . ?
N3 N2 N1 107.3(6) . . ?
N3 N2 C61A 102.1(14) . . ?
N1 N2 C61A 150.0(14) . . ?
N2A N3A C2A 109.3(6) . . ?
N2A N3A C61B 111.3(7) . . ?
C2A N3A C61B 139.2(8) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
C7A C6A C5A 121.3(6) . . ?
N1A N2A C61C 146.8(13) . . ?
N3A N2A N1A 107.1(6) . . ?
N3A N2A C61C 105.8(13) . . ?
C1A C2A C5A 128.2(6) . . ?
N3A C2A C1A 108.2(6) . . ?
N3A C2A C5A 123.2(6) . . ?
C1 N1 C11 127.5(6) . . ?
N2 N1 C1 110.9(6) . . ?
N2 N1 C11 121.0(6) . . ?
C1 C2 N3 106.1(6) . . ?
C1 C2 C5 129.0(6) . . ?
N3 C2 C5 124.7(6) . . ?
O2A C16A C15A 119.7(6) . . ?
O2A C16A C11A 121.7(6) . . ?
C11A C16A C15A 118.6(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(7) . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
O1A C10A C5A 120.7(6) . . ?
O1A C10A C9A 119.2(6) . . ?
C5A C10A C9A 120.2(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(7) . . ?
C12 C13 C25 119.1(7) . . ?
C14 C13 C12 117.5(7) . . ?
C14 C13 C25 123.3(7) . . ?
C14 C15 C29 121.9(6) . . ?
C14 C15 C16 117.4(6) . . ?
C16 C15 C29 120.7(6) . . ?
C12 C11 N1 120.3(6) . . ?
C12 C11 C16 121.3(6) . . ?
C16 C11 N1 118.2(6) . . ?
C6A C5A C2A 123.0(6) . . ?
C6A C5A C10A 119.9(6) . . ?
C10A C5A C2A 116.8(6) . . ?
C10 C9 C21 121.6(6) . . ?
C8 C9 C10 116.6(6) . . ?
C8 C9 C21 121.7(6) . . ?
C13 C14 C15 124.0(7) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16A C15A C29A 119.7(6) . . ?
C14A C15A C16A 117.0(6) . . ?
C14A C15A C29A 123.3(6) . . ?
C7A C8A H8A 118.2 . . ?
C9A C8A H8A 118.2 . . ?
C9A C8A C7A 123.6(6) . . ?
C7 C17 C19 108.7(7) . . ?
C20 C17 C7 112.5(6) . . ?
C20 C17 C19 108.4(7) . . ?
C18 C17 C7 110.0(7) . . ?
C18 C17 C19 108.2(8) . . ?
C18 C17 C20 109.0(8) . . ?
O1 C10 C9 118.5(6) . . ?
O1 C10 C5 120.9(6) . . ?
C5 C10 C9 120.6(6) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C6 C5 C2 123.3(6) . . ?
C6 C5 C10 119.5(6) . . ?
C10 C5 C2 116.8(6) . . ?
C28 C25 C13 111.9(7) . . ?
C28 C25 C27 108.3(7) . . ?
C27 C25 C13 108.9(7) . . ?
C26 C25 C13 109.3(7) . . ?
C26 C25 C28 108.0(7) . . ?
C26 C25 C27 110.5(8) . . ?
C9 C21 C22 110.9(6) . . ?
C9 C21 C23 109.0(6) . . ?
C24 C21 C9 111.9(6) . . ?
C24 C21 C22 106.9(6) . . ?
C24 C21 C23 109.9(6) . . ?
C22 C21 C23 108.1(6) . . ?
C6 C7 C17 122.8(7) . . ?
C6 C7 C8 117.6(6) . . ?
C8 C7 C17 119.5(6) . . ?
C6A C7A C8A 117.8(6) . . ?
C6A C7A C17A 123.1(6) . . ?
C8A C7A C17A 119.1(6) . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
C22A C21A C24A 107.2(6) . . ?
C22A C21A C9A 112.1(6) . . ?
C22A C21A C23A 109.7(6) . . ?
C9A C21A C24A 111.0(6) . . ?
C23A C21A C24A 108.0(6) . . ?
C23A C21A C9A 108.8(6) . . ?
C30 C29 C15 109.4(6) . . ?
C32 C29 C15 109.8(7) . . ?
C32 C29 C30 111.6(8) . . ?
C31 C29 C15 111.3(6) . . ?
C31 C29 C30 107.2(7) . . ?
C31 C29 C32 107.4(7) . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7A C17A C19A 108.6(6) . . ?
C18A C17A C7A 112.3(6) . . ?
C18A C17A C19A 108.1(8) . . ?
C20A C17A C7A 110.7(7) . . ?
C20A C17A C18A 108.9(8) . . ?
C20A C17A C19A 108.2(7) . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
O2 C16 C15 119.4(6) . . ?
O2 C16 C11 121.6(6) . . ?
C11 C16 C15 119.0(6) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13A C12A H12A 119.9 . . ?
C13A C12A C11A 120.3(7) . . ?
C11A C12A H12A 119.9 . . ?
C9 C8 C7 124.3(6) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15A C14A H14A 117.8 . . ?
C15A C14A C13A 124.3(7) . . ?
C13A C14A H14A 117.8 . . ?
C30A C29A C15A 111.0(6) . . ?
C30A C29A C32A 108.0(7) . . ?
C30A C29A C31A 110.0(7) . . ?
C15A C29A C32A 111.0(7) . . ?
C15A C29A C31A 110.5(6) . . ?
C31A C29A C32A 106.2(7) . . ?
C26A C25A C13A 109.3(6) . . ?
C27A C25A C26A 108.9(7) . . ?
C27A C25A C13A 109.2(6) . . ?
C28A C25A C26A 108.8(7) . . ?
C28A C25A C13A 111.7(6) . . ?
C28A C25A C27A 108.9(7) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C12A C13A C14A 117.7(6) . . ?
C12A C13A C25A 122.5(7) . . ?
C14A C13A C25A 119.8(6) . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N3A C61B H61A 109.5 . . ?
N3A C61B H61B 109.5 . . ?
N3A C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16A C11A N1A 118.3(6) . . ?
C12A C11A N1A 119.9(6) . . ?
C12A C11A C16A 121.7(6) . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C10A C9A C21A 121.6(6) . . ?
C8A C9A C10A 117.0(6) . . ?
C8A C9A C21A 121.4(6) . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N3 C61 H61D 109.5 . . ?
N3 C61 H61E 109.5 . . ?
N3 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C101 C100 C105 122.4(14) . . ?
C101 C100 C106 112.5(16) . . ?
C105 C100 C106 124.8(16) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C105 C104 H104 117.1 . . ?
C105 C104 C103 125.7(14) . . ?
C103 C104 H104 117.1 . . ?
C100 C101 H101 120.5 . . ?
C102 C101 C100 119.0(16) . . ?
C102 C101 H101 120.5 . . ?
C100 C105 H105 122.6 . . ?
C104 C105 C100 114.7(13) . . ?
C104 C105 H105 122.6 . . ?
C101 C102 H102 119.1 . . ?
C101 C102 C103 121.8(17) . . ?
C103 C102 H102 119.1 . . ?
C104 C103 H103 121.9 . . ?
C102 C103 C104 116.2(16) . . ?
C102 C103 H103 121.9 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
N2A C61C H61G 109.5 . . ?
N2A C61C H61H 109.5 . . ?
N2A C61C H61I 109.5 . . ?
H61G C61C H61H 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
N2 C61A H61J 109.5 . . ?
N2 C61A H61K 109.5 . . ?
N2 C61A H61L 109.5 . . ?
H61J C61A H61K 109.5 . . ?
H61J C61A H61L 109.5 . . ?
H61K C61A H61L 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
Mo1A O1A C10A C5A -4.2(13) . . . . ?
Mo1A O1A C10A C9A 174.3(6) . . . . ?
Mo1A O2A C16A C15A 174.0(5) . . . . ?
Mo1A O2A C16A C11A -8.6(12) . . . . ?
Mo1A C1A C2A N3A 177.6(5) . . . . ?
Mo1A C1A C2A C5A -8.9(11) . . . . ?
Mo1 O2 C16 C15 177.7(6) . . . . ?
Mo1 O2 C16 C11 -4.7(12) . . . . ?
Mo1 O1 C10 C9 167.6(6) . . . . ?
Mo1 O1 C10 C5 -10.1(12) . . . . ?
Mo1 C1 N1 N2 -175.2(5) . . . . ?
Mo1 C1 N1 C11 13.6(10) . . . . ?
Mo1 C1 C2 N3 174.3(5) . . . . ?
Mo1 C1 C2 C5 -10.6(11) . . . . ?
O1A C10A C5A C6A -175.7(6) . . . . ?
O1A C10A C5A C2A 9.7(10) . . . . ?
O1A C10A C9A C8A 175.8(6) . . . . ?
O1A C10A C9A C21A -7.1(11) . . . . ?
O2A C16A C15A C14A -178.1(6) . . . . ?
O2A C16A C15A C29A 1.9(10) . . . . ?
O2A C16A C11A N1A -8.6(10) . . . . ?
O2A C16A C11A C12A 174.9(6) . . . . ?
O1 C10 C5 C2 9.3(10) . . . . ?
O1 C10 C5 C6 -178.1(6) . . . . ?
C1 N1 C11 C12 178.6(7) . . . . ?
C1 N1 C11 C16 3.8(11) . . . . ?
C1 C2 C5 C6 -172.1(7) . . . . ?
C1 C2 C5 C10 0.3(11) . . . . ?
N1A C1A C2A N3A -0.8(8) . . . . ?
N1A C1A C2A C5A 172.7(7) . . . . ?
N3 N2 N1 C1 -1.3(8) . . . . ?
N3 N2 N1 C11 170.6(6) . . . . ?
N3 C2 C5 C6 2.1(11) . . . . ?
N3 C2 C5 C10 174.5(7) . . . . ?
C1A N1A N2A N3A 0.1(8) . . . . ?
C1A N1A N2A C61C 173(3) . . . . ?
C1A N1A C11A C16A 4.4(10) . . . . ?
C1A N1A C11A C12A -179.0(7) . . . . ?
C1A C2A C5A C6A -177.7(7) . . . . ?
C1A C2A C5A C10A -3.3(11) . . . . ?
N2 N3 C2 C1 4.2(8) . . . . ?
N2 N3 C2 C5 -171.1(7) . . . . ?
N2 N1 C11 C12 8.2(10) . . . . ?
N2 N1 C11 C16 -166.7(7) . . . . ?
N3A C2A C5A C6A -5.0(11) . . . . ?
N3A C2A C5A C10A 169.4(7) . . . . ?
C6A C7A C17A C18A 0.0(11) . . . . ?
C6A C7A C17A C20A -122.0(8) . . . . ?
C6A C7A C17A C19A 119.4(8) . . . . ?
N2A N1A C1A Mo1A -178.0(5) . . . . ?
N2A N1A C1A C2A 0.4(8) . . . . ?
N2A N1A C11A C16A -163.2(7) . . . . ?
N2A N1A C11A C12A 13.3(10) . . . . ?
N2A N3A C2A C1A 1.0(8) . . . . ?
N2A N3A C2A C5A -173.0(7) . . . . ?
C2A N3A N2A N1A -0.7(8) . . . . ?
C2A N3A N2A C61C -176.4(16) . . . . ?
N1 C1 C2 N3 -4.7(8) . . . . ?
N1 C1 C2 C5 170.4(7) . . . . ?
N1 C11 C16 O2 -9.6(10) . . . . ?
N1 C11 C16 C15 168.0(6) . . . . ?
C2 C1 N1 N2 3.8(8) . . . . ?
C2 C1 N1 C11 -167.4(6) . . . . ?
C2 N3 N2 N1 -1.9(8) . . . . ?
C2 N3 N2 C61A 171.8(14) . . . . ?
C16A C15A C14A C13A 1.0(11) . . . . ?
C16A C15A C29A C30A 60.0(9) . . . . ?
C16A C15A C29A C32A -179.9(7) . . . . ?
C16A C15A C29A C31A -62.4(9) . . . . ?
C6 C7 C8 C9 1.3(12) . . . . ?
C12 C13 C14 C15 -2.8(12) . . . . ?
C12 C13 C25 C28 -178.4(7) . . . . ?
C12 C13 C25 C27 62.0(10) . . . . ?
C12 C13 C25 C26 -58.8(10) . . . . ?
C12 C11 C16 O2 175.6(7) . . . . ?
C12 C11 C16 C15 -6.8(11) . . . . ?
C13 C12 C11 N1 -170.0(7) . . . . ?
C13 C12 C11 C16 4.8(11) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C11 C12 C13 C25 -179.5(7) . . . . ?
C5A C6A C7A C8A -1.5(11) . . . . ?
C5A C6A C7A C17A -178.2(7) . . . . ?
C5A C10A C9A C8A -5.7(10) . . . . ?
C5A C10A C9A C21A 171.3(7) . . . . ?
C9 C10 C5 C2 -168.4(6) . . . . ?
C9 C10 C5 C6 4.2(10) . . . . ?
C14 C13 C25 C28 2.1(11) . . . . ?
C14 C13 C25 C27 -117.5(9) . . . . ?
C14 C13 C25 C26 121.6(9) . . . . ?
C14 C15 C29 C30 117.4(8) . . . . ?
C14 C15 C29 C32 -119.8(8) . . . . ?
C14 C15 C29 C31 -1.0(11) . . . . ?
C14 C15 C16 O2 -178.4(7) . . . . ?
C14 C15 C16 C11 4.0(11) . . . . ?
C15A C16A C11A N1A 168.8(6) . . . . ?
C15A C16A C11A C12A -7.7(10) . . . . ?
C15A C14A C13A C12A -3.4(11) . . . . ?
C15A C14A C13A C25A 175.8(7) . . . . ?
C8A C7A C17A C18A -176.7(8) . . . . ?
C8A C7A C17A C20A 61.3(10) . . . . ?
C8A C7A C17A C19A -57.3(9) . . . . ?
C17 C7 C8 C9 178.3(8) . . . . ?
C10 C9 C21 C24 60.9(9) . . . . ?
C10 C9 C21 C22 -179.8(6) . . . . ?
C10 C9 C21 C23 -60.8(9) . . . . ?
C10 C9 C8 C7 2.1(11) . . . . ?
C5 C6 C7 C17 -179.0(7) . . . . ?
C5 C6 C7 C8 -2.1(12) . . . . ?
C25 C13 C14 C15 176.7(8) . . . . ?
C21 C9 C10 O1 -6.5(10) . . . . ?
C21 C9 C10 C5 171.2(6) . . . . ?
C21 C9 C8 C7 -173.9(7) . . . . ?
C7 C6 C5 C2 171.5(7) . . . . ?
C7 C6 C5 C10 -0.6(11) . . . . ?
C7A C6A C5A C2A 172.1(7) . . . . ?
C7A C6A C5A C10A -2.1(11) . . . . ?
C7A C8A C9A C10A 2.1(11) . . . . ?
C7A C8A C9A C21A -174.9(7) . . . . ?
C22A C21A C9A C10A 61.5(9) . . . . ?
C22A C21A C9A C8A -121.6(7) . . . . ?
C29 C15 C14 C13 179.4(7) . . . . ?
C29 C15 C16 O2 3.0(11) . . . . ?
C29 C15 C16 C11 -174.6(7) . . . . ?
C26A C25A C13A C12A 119.3(8) . . . . ?
C26A C25A C13A C14A -59.9(9) . . . . ?
C16 C15 C14 C13 0.8(11) . . . . ?
C16 C15 C29 C30 -64.1(10) . . . . ?
C16 C15 C29 C32 58.7(10) . . . . ?
C16 C15 C29 C31 177.5(8) . . . . ?
C19 C17 C7 C6 -115.6(9) . . . . ?
C19 C17 C7 C8 67.6(10) . . . . ?
C8 C9 C10 O1 177.4(6) . . . . ?
C8 C9 C10 C5 -4.9(10) . . . . ?
C8 C9 C21 C24 -123.2(8) . . . . ?
C8 C9 C21 C22 -3.9(10) . . . . ?
C8 C9 C21 C23 115.0(8) . . . . ?
C14A C15A C29A C30A -119.9(8) . . . . ?
C14A C15A C29A C32A 0.2(11) . . . . ?
C14A C15A C29A C31A 117.7(8) . . . . ?
C29A C15A C14A C13A -179.0(7) . . . . ?
C20 C17 C7 C6 4.5(12) . . . . ?
C20 C17 C7 C8 -172.4(8) . . . . ?
C24A C21A C9A C10A -178.6(7) . . . . ?
C24A C21A C9A C8A -1.7(10) . . . . ?
C13A C12A C11A N1A -171.1(6) . . . . ?
C13A C12A C11A C16A 5.4(11) . . . . ?
C27A C25A C13A C12A -121.6(8) . . . . ?
C27A C25A C13A C14A 59.2(9) . . . . ?
C61B N3A N2A N1A -177.9(9) . . . . ?
C61B N3A C2A C1A 177.0(13) . . . . ?
C61B N3A C2A C5A 3.0(17) . . . . ?
C11A N1A C1A Mo1A 13.3(10) . . . . ?
C11A N1A C1A C2A -168.2(7) . . . . ?
C11A N1A N2A N3A 169.7(6) . . . . ?
C11A N1A N2A C61C -18(3) . . . . ?
C11A C16A C15A C14A 4.4(10) . . . . ?
C11A C16A C15A C29A -175.6(6) . . . . ?
C11A C12A C13A C14A 0.2(11) . . . . ?
C11A C12A C13A C25A -179.0(6) . . . . ?
C9A C10A C5A C6A 5.8(11) . . . . ?
C9A C10A C5A C2A -168.8(6) . . . . ?
C9A C8A C7A C6A 1.5(11) . . . . ?
C9A C8A C7A C17A 178.3(7) . . . . ?
C61 N3 N2 N1 176.8(9) . . . . ?
C61 N3 C2 C1 -173.9(12) . . . . ?
C61 N3 C2 C5 10.8(16) . . . . ?
C23A C21A C9A C10A -59.9(9) . . . . ?
C23A C21A C9A C8A 117.0(7) . . . . ?
C100 C101 C102 C103 3(2) . . . . ?
C18 C17 C7 C6 126.2(9) . . . . ?
C18 C17 C7 C8 -50.7(11) . . . . ?
C28A C25A C13A C12A -1.2(10) . . . . ?
C28A C25A C13A C14A 179.7(7) . . . . ?
C101 C100 C105 C104 -1(2) . . . . ?
C101 C102 C103 C104 -4(2) . . . . ?
C105 C100 C101 C102 0(2) . . . . ?
C105 C104 C103 C102 2(2) . . . . ?
C103 C104 C105 C100 0(2) . . . . ?
C106 C100 C101 C102 -173.4(15) . . . . ?
C106 C100 C105 C104 170.9(16) . . . . ?
C61A N2 N1 C1 -169(3) . . . . ?
C61A N2 N1 C11 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7465(14)
2 0.2535(14)

####################################################################### 
# 
# 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_sh_403n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364773'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H88 Cl2 Mo2 N4 O4, 0.6[C4H10O]'
_chemical_formula_sum            'C72.40 H94 Cl2 Mo2 N4 O4.60'
_chemical_formula_weight         1356.69
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0612(17)
_cell_length_b                   16.0524(18)
_cell_length_c                   18.038(2)
_cell_angle_alpha                103.777(6)
_cell_angle_beta                 100.008(6)
_cell_angle_gamma                104.777(6)
_cell_volume                     3439.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.044
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1482 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2026
_diffrn_reflns_av_unetI/netI     0.2139
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45614
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6189
_reflns_number_total             12246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C9A(H9A), C6(H6), C5A(H5A), C17A(H17A), C17(H17), C4(H4),
 C15A(H15A), C9(H9), C6A(H6A), C15(H15), C5(H5), C3A(H3A), C4A(H4A), C11(H11),
 C3(H3)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C29A(H29A,H29B,H29C), C26(H26A,H26B,
 H26C), C25A(H25A,H25B,H25C), C31A(H31A,H31B,H31C), C33A(H33D,H33E,H33F),
 C34(H34A,H34B,H34C), C27A(H27A,H27B,H27C), C30A(H30A,H30B,H30C), C21(H21A,H21B,
 H21C), C25(H25D,H25E,H25F), C23A(H23A,H23B,H23C), C34A(H34D,H34E,H34F),
 C27(H27D,H27E,H27F), C35A(H35D,H35E,H35F), C22A(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C26A(H26D,H26E,H26F), C23(H23D,H23E,H23F), C21A(H21D,H21E,H21F),
 C31(H31D,H31E,H31F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23152(6) 0.46410(5) 0.64427(3) 0.0289(2) Uani 1 1 d . . . . .
Mo1A Mo 0.22919(6) 0.41029(5) 0.74985(3) 0.0289(2) Uani 1 1 d . . . . .
Cl1A Cl 0.05327(17) 0.30725(15) 0.71922(12) 0.0421(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06522(17) 0.49455(15) 0.61800(11) 0.0437(6) Uani 1 1 d . . . . .
O2A O 0.2987(4) 0.3170(3) 0.7427(3) 0.0305(13) Uani 1 1 d . . . . .
O1A O 0.1972(4) 0.4998(4) 0.8264(3) 0.0339(13) Uani 1 1 d . . . . .
O2 O 0.3168(4) 0.5891(3) 0.6791(3) 0.0300(12) Uani 1 1 d . . . . .
O1 O 0.1845(4) 0.3609(3) 0.5524(3) 0.0310(13) Uani 1 1 d . . . . .
N1 N 0.4074(5) 0.3867(4) 0.5722(3) 0.0310(16) Uani 1 1 d . . . . .
N2 N 0.4861(5) 0.5195(4) 0.6584(3) 0.0270(15) Uani 1 1 d . . . . .
N2A N 0.4839(5) 0.4586(4) 0.8201(3) 0.0257(14) Uani 1 1 d . . . . .
N1A N 0.4235(5) 0.5606(4) 0.8835(3) 0.0296(16) Uani 1 1 d . . . . .
C8A C 0.3581(7) 0.6176(5) 0.9060(4) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.3279(6) 0.3036(5) 0.5262(4) 0.0298(18) Uani 1 1 d . . . . .
C13 C 0.2171(6) 0.2954(5) 0.5115(4) 0.0293(18) Uani 1 1 d . . . . .
C19A C 0.3949(6) 0.3068(5) 0.7336(4) 0.0281(18) Uani 1 1 d . . . . .
C2A C 0.5648(6) 0.5063(5) 0.8897(4) 0.0281(18) Uani 1 1 d . . . . .
C2 C 0.5614(7) 0.5023(6) 0.6153(4) 0.0313(19) Uani 1 1 d . . . . .
C11A C 0.2347(7) 0.7145(6) 0.9680(4) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.192175 0.746778 0.992987 0.046 Uiso 1 1 calc R U . . .
C12A C 0.1789(7) 0.6292(6) 0.9139(4) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.1377(7) 0.2208(5) 0.4526(4) 0.034(2) Uani 1 1 d . . . . .
C7A C 0.5251(6) 0.5694(6) 0.9314(4) 0.0321(19) Uani 1 1 d . . . . .
C13A C 0.2449(7) 0.5822(6) 0.8811(4) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.4433(6) 0.7322(5) 0.7580(4) 0.0281(18) Uani 1 1 d . . . . .
C10A C 0.3466(7) 0.7554(6) 0.9880(4) 0.035(2) Uani 1 1 d . . . . .
C1A C 0.3961(6) 0.4896(5) 0.8167(4) 0.0319(19) Uani 1 1 d . . . . .
C32 C 0.3576(7) 0.7818(5) 0.7452(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.6319(6) 0.7375(6) 0.8109(4) 0.033(2) Uani 1 1 d . . . . .
C18A C 0.4034(6) 0.2214(5) 0.6956(4) 0.0307(19) Uani 1 1 d . . . . .
C9A C 0.4088(7) 0.7042(5) 0.9532(4) 0.0338(19) Uani 1 1 d . . . . .
H9A H 0.485590 0.729987 0.962631 0.041 Uiso 1 1 calc R U . . .
C32A C 0.3083(7) 0.1358(5) 0.6788(4) 0.0323(19) Uani 1 1 d . . . . .
C19 C 0.4210(7) 0.6418(5) 0.7181(4) 0.0307(19) Uani 1 1 d . . . . .
C14 C 0.5060(6) 0.6047(5) 0.7168(4) 0.0306(19) Uani 1 1 d . . . . .
C6 C 0.5632(7) 0.3859(6) 0.5035(4) 0.0327(19) Uani 1 1 d . . . . .
H6 H 0.528152 0.329925 0.463539 0.039 Uiso 1 1 calc R U . . .
C5A C 0.6746(6) 0.6071(5) 1.0411(4) 0.0339(19) Uani 1 1 d . . . . .
H5A H 0.713494 0.640936 1.093774 0.041 Uiso 1 1 calc R U . . .
C17A C 0.5035(7) 0.2205(6) 0.6813(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.510702 0.164090 0.655396 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3897(6) 0.4513(5) 0.6306(4) 0.0294(19) Uani 1 1 d . . . . .
C14A C 0.4879(7) 0.3794(6) 0.7631(4) 0.0319(19) Uani 1 1 d . . . . .
C35 C 0.2571(7) 0.7417(6) 0.7711(5) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.225695 0.677404 0.741980 0.063 Uiso 1 1 calc R U . . .
H35B H 0.203135 0.772740 0.760319 0.063 Uiso 1 1 calc R U . . .
H35C H 0.277301 0.748966 0.827689 0.063 Uiso 1 1 calc R U . . .
C24A C 0.0534(7) 0.5924(6) 0.8900(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5503(7) 0.7783(6) 0.8046(4) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.567548 0.840145 0.833129 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7167(7) 0.5215(6) 0.5618(4) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.787302 0.556048 0.561425 0.046 Uiso 1 1 calc R U . . .
C15A C 0.5872(6) 0.3781(6) 0.7464(4) 0.0318(19) Uani 1 1 d . . . . .
H15A H 0.648431 0.431208 0.764498 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5110(7) 0.4182(5) 0.5605(4) 0.0326(19) Uani 1 1 d . . . . .
C28A C 0.7044(6) 0.2906(6) 0.6842(4) 0.0312(19) Uani 1 1 d . . . . .
C10 C 0.2857(7) 0.1545(6) 0.4369(4) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.3599(7) 0.2300(5) 0.4917(4) 0.0326(19) Uani 1 1 d . . . . .
H9 H 0.434224 0.232181 0.506410 0.039 Uiso 1 1 calc R U . . .
C6A C 0.5798(6) 0.6210(5) 1.0095(4) 0.0326(19) Uani 1 1 d . . . . .
H6A H 0.551999 0.663572 1.039042 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6067(6) 0.6480(6) 0.7650(4) 0.0318(19) Uani 1 1 d . . . . .
H15 H 0.660466 0.617788 0.767708 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6651(7) 0.4368(6) 0.5071(4) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.702930 0.413828 0.470704 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3269(7) 0.7756(6) 0.6577(4) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.393527 0.793911 0.639839 0.061 Uiso 1 1 calc R U . . .
H33B H 0.282940 0.815540 0.650242 0.061 Uiso 1 1 calc R U . . .
H33C H 0.284408 0.713295 0.626986 0.061 Uiso 1 1 calc R U . . .
C3A C 0.6621(6) 0.4921(6) 0.9220(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.689239 0.448572 0.893002 0.042 Uiso 1 1 calc R U . . .
C16A C 0.5951(7) 0.2969(6) 0.7023(4) 0.035(2) Uani 1 1 d . . . . .
C29A C 0.7846(7) 0.3807(6) 0.6962(5) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.752169 0.412484 0.663246 0.061 Uiso 1 1 calc R U . . .
H29B H 0.850950 0.372481 0.681506 0.061 Uiso 1 1 calc R U . . .
H29C H 0.803237 0.416229 0.751754 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3169(7) 0.0731(6) 0.3960(4) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.0174(7) 0.2153(6) 0.4294(4) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.0044(7) 0.3000(6) 0.4083(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.042861 0.353400 0.453608 0.070 Uiso 1 1 calc R U . . .
H26B H -0.073398 0.294797 0.394372 0.070 Uiso 1 1 calc R U . . .
H26C H 0.035427 0.305694 0.363325 0.070 Uiso 1 1 calc R U . . .
C25A C 0.0138(7) 0.4960(6) 0.8945(4) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.032385 0.455242 0.852959 0.067 Uiso 1 1 calc R U . . .
H25B H -0.065708 0.477490 0.887460 0.067 Uiso 1 1 calc R U . . .
H25C H 0.049189 0.493407 0.946135 0.067 Uiso 1 1 calc R U . . .
C31A C 0.6854(7) 0.2337(6) 0.5979(4) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.632552 0.174298 0.588237 0.058 Uiso 1 1 calc R U . . .
H31B H 0.754780 0.226367 0.588560 0.058 Uiso 1 1 calc R U . . .
H31C H 0.656931 0.264469 0.562096 0.058 Uiso 1 1 calc R U . . .
C33A C 0.2047(7) 0.1331(6) 0.6205(4) 0.039(2) Uani 1 1 d . . . . .
H33D H 0.176267 0.180984 0.644598 0.059 Uiso 1 1 calc R U . . .
H33E H 0.149003 0.074374 0.607939 0.059 Uiso 1 1 calc R U . . .
H33F H 0.223191 0.142247 0.572035 0.059 Uiso 1 1 calc R U . . .
C4A C 0.7164(7) 0.5444(6) 0.9979(4) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.783675 0.537906 1.021649 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1764(7) 0.1533(6) 0.4166(4) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.126212 0.103257 0.375582 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4038(7) 0.8819(6) 0.7904(5) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.421353 0.889328 0.847087 0.064 Uiso 1 1 calc R U . . .
H34B H 0.349424 0.911990 0.777769 0.064 Uiso 1 1 calc R U . . .
H34C H 0.470236 0.908693 0.775259 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6628(7) 0.5553(6) 0.6178(4) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.695900 0.612815 0.655888 0.042 Uiso 1 1 calc R U . . .
C27A C 0.0120(7) 0.5957(7) 0.8056(4) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.035958 0.658235 0.804124 0.069 Uiso 1 1 calc R U . . .
H27B H -0.068009 0.572510 0.789909 0.069 Uiso 1 1 calc R U . . .
H27C H 0.041909 0.558615 0.769172 0.069 Uiso 1 1 calc R U . . .
C20A C 0.4026(8) 0.8488(6) 1.0461(4) 0.042(2) Uani 1 1 d . . . . .
C30A C 0.7557(7) 0.2440(6) 0.7383(4) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.771318 0.280378 0.793369 0.063 Uiso 1 1 calc R U . . .
H30B H 0.823814 0.237511 0.725794 0.063 Uiso 1 1 calc R U . . .
H30C H 0.704728 0.184250 0.730575 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4336(7) 0.0774(6) 0.4346(5) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.485967 0.131216 0.430869 0.066 Uiso 1 1 calc R U . . .
H21B H 0.449384 0.023411 0.407334 0.066 Uiso 1 1 calc R U . . .
H21C H 0.439677 0.080491 0.490166 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0465(7) 0.1334(6) 0.3588(5) 0.050(3) Uani 1 1 d . . . . .
H25D H -0.016667 0.138478 0.313245 0.075 Uiso 1 1 calc R U . . .
H25E H -0.123615 0.130730 0.346385 0.075 Uiso 1 1 calc R U . . .
H25F H -0.040419 0.078473 0.371290 0.075 Uiso 1 1 calc R U . . .
C23A C 0.3439(9) 0.9146(7) 1.0249(5) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.339803 0.912297 0.969649 0.089 Uiso 1 1 calc R U . . .
H23B H 0.384677 0.976016 1.058847 0.089 Uiso 1 1 calc R U . . .
H23C H 0.269894 0.897693 1.032703 0.089 Uiso 1 1 calc R U . . .
C34A C 0.3388(7) 0.0508(6) 0.6430(5) 0.046(2) Uani 1 1 d . . . . .
H34D H 0.356419 0.053036 0.592698 0.069 Uiso 1 1 calc R U . . .
H34E H 0.276992 -0.003114 0.634144 0.069 Uiso 1 1 calc R U . . .
H34F H 0.402502 0.048622 0.679410 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0346(7) 0.2049(7) 0.4991(5) 0.056(3) Uani 1 1 d . . . . .
H27D H -0.026232 0.151048 0.512713 0.084 Uiso 1 1 calc R U . . .
H27E H -0.112541 0.198864 0.483722 0.084 Uiso 1 1 calc R U . . .
H27F H 0.002026 0.258275 0.544801 0.084 Uiso 1 1 calc R U . . .
C35A C 0.2785(8) 0.1284(7) 0.7557(5) 0.051(3) Uani 1 1 d . . . . .
H35D H 0.339385 0.120271 0.790460 0.077 Uiso 1 1 calc R U . . .
H35E H 0.213070 0.076578 0.744315 0.077 Uiso 1 1 calc R U . . .
H35F H 0.264080 0.183664 0.781697 0.077 Uiso 1 1 calc R U . . .
C22A C 0.5215(8) 0.8838(6) 1.0464(5) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.562514 0.849376 1.070233 0.083 Uiso 1 1 calc R U . . .
H22B H 0.551152 0.947700 1.077119 0.083 Uiso 1 1 calc R U . . .
H22C H 0.528149 0.877082 0.992196 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2367(8) -0.0142(6) 0.4022(5) 0.057(3) Uani 1 1 d . . . . .
H22D H 0.243887 -0.011320 0.457823 0.085 Uiso 1 1 calc R U . . .
H22E H 0.254540 -0.067074 0.374791 0.085 Uiso 1 1 calc R U . . .
H22F H 0.161484 -0.018896 0.377919 0.085 Uiso 1 1 calc R U . . .
C26A C 0.0032(8) 0.6482(7) 0.9458(5) 0.054(3) Uani 1 1 d . . . . .
H26D H 0.033428 0.650274 1.000164 0.081 Uiso 1 1 calc R U . . .
H26E H -0.076299 0.620329 0.931692 0.081 Uiso 1 1 calc R U . . .
H26F H 0.020435 0.709610 0.941386 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7497(8) 0.7907(6) 0.8620(5) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.3077(9) 0.0669(7) 0.3093(4) 0.058(3) Uani 1 1 d . . . . .
H23D H 0.235511 0.069213 0.285427 0.087 Uiso 1 1 calc R U . . .
H23E H 0.317309 0.010021 0.281785 0.087 Uiso 1 1 calc R U . . .
H23F H 0.364482 0.117613 0.304959 0.087 Uiso 1 1 calc R U . . .
C21A C 0.3944(9) 0.8408(7) 1.1273(5) 0.067(3) Uani 1 1 d . . . . .
H21D H 0.317727 0.826401 1.129668 0.100 Uiso 1 1 calc R U . . .
H21E H 0.437081 0.898114 1.167367 0.100 Uiso 1 1 calc R U . . .
H21F H 0.423286 0.792747 1.137301 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7711(8) 0.8912(6) 0.8946(6) 0.060(3) Uani 1 1 d . . . . .
H31D H 0.756825 0.916581 0.850984 0.090 Uiso 1 1 calc R U . . .
H31E H 0.847435 0.919781 0.924705 0.090 Uiso 1 1 calc R U . . .
H31F H 0.722728 0.902209 0.929163 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7716(8) 0.7505(7) 0.9288(5) 0.061(3) Uani 1 1 d . . . . .
H29D H 0.723431 0.761374 0.963598 0.091 Uiso 1 1 calc R U . . .
H29E H 0.848042 0.778795 0.958924 0.091 Uiso 1 1 calc R U . . .
H29F H 0.757494 0.685431 0.907243 0.091 Uiso 1 1 calc R U . . .
C30 C 0.8328(8) 0.7794(7) 0.8116(6) 0.070(3) Uani 1 1 d . . . . .
H30D H 0.837114 0.717739 0.801342 0.105 Uiso 1 1 calc R U . . .
H30E H 0.904998 0.822358 0.840104 0.105 Uiso 1 1 calc R U . . .
H30F H 0.808856 0.790812 0.761433 0.105 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 Mo1A 2.2726(10) . ?
Mo1 Cl1 2.3399(19) . ?
Mo1 O2 1.918(5) . ?
Mo1 O1 1.921(5) . ?
Mo1 C1 2.177(7) . ?
Mo1A Cl1A 2.346(2) . ?
Mo1A O2A 1.930(4) . ?
Mo1A O1A 1.926(4) . ?
Mo1A C1A 2.184(8) . ?
O2A C19A 1.340(8) . ?
O1A C13A 1.362(9) . ?
O2 C19 1.364(9) . ?
O1 C13 1.341(8) . ?
N1 C8 1.419(10) . ?
N1 C1 1.388(8) . ?
N1 C7 1.390(10) . ?
N2 C2 1.395(9) . ?
N2 C14 1.443(9) . ?
N2 C1 1.360(10) . ?
N2A C2A 1.396(9) . ?
N2A C1A 1.359(8) . ?
N2A C14A 1.451(9) . ?
N1A C8A 1.441(8) . ?
N1A C7A 1.405(9) . ?
N1A C1A 1.365(8) . ?
C8A C13A 1.389(11) . ?
C8A C9A 1.366(11) . ?
C8 C13 1.391(10) . ?
C8 C9 1.396(9) . ?
C13 C12 1.420(11) . ?
C19A C18A 1.421(10) . ?
C19A C14A 1.369(11) . ?
C2A C7A 1.379(9) . ?
C2A C3A 1.400(9) . ?
C2 C7 1.385(11) . ?
C2 C3 1.367(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.402(11) . ?
C11A C10A 1.383(12) . ?
C12A C13A 1.400(10) . ?
C12A C24A 1.537(12) . ?
C12 C24 1.529(10) . ?
C12 C11 1.381(9) . ?
C7A C6A 1.406(10) . ?
C18 C32 1.547(9) . ?
C18 C19 1.387(10) . ?
C18 C17 1.406(11) . ?
C10A C9A 1.414(10) . ?
C10A C20A 1.519(11) . ?
C32 C35 1.510(12) . ?
C32 C33 1.532(10) . ?
C32 C34 1.523(11) . ?
C16 C17 1.389(9) . ?
C16 C15 1.398(10) . ?
C16 C28 1.552(12) . ?
C18A C32A 1.525(12) . ?
C18A C17A 1.380(10) . ?
C9A H9A 0.9500 . ?
C32A C33A 1.547(9) . ?
C32A C34A 1.543(9) . ?
C32A C35A 1.528(11) . ?
C19 C14 1.388(9) . ?
C14 C15 1.348(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(10) . ?
C6 C5 1.354(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.365(9) . ?
C5A C4A 1.405(10) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.397(12) . ?
C14A C15A 1.386(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24A C25A 1.529(12) . ?
C24A C27A 1.542(10) . ?
C24A C26A 1.532(10) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.392(11) . ?
C4 C3 1.411(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.394(10) . ?
C28A C16A 1.541(10) . ?
C28A C29A 1.495(12) . ?
C28A C31A 1.547(10) . ?
C28A C30A 1.529(10) . ?
C10 C9 1.372(11) . ?
C10 C20 1.529(10) . ?
C10 C11 1.404(11) . ?
C9 H9 0.9500 . ?
C6A H6A 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.376(10) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C20 C21 1.538(10) . ?
C20 C22 1.561(14) . ?
C20 C23 1.525(11) . ?
C24 C26 1.538(12) . ?
C24 C25 1.522(10) . ?
C24 C27 1.552(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C4A H4A 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C3 H3 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C20A C23A 1.534(10) . ?
C20A C22A 1.510(13) . ?
C20A C21A 1.520(12) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28 C31 1.513(12) . ?
C28 C29 1.515(12) . ?
C28 C30 1.550(13) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 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
Mo1A Mo1 Cl1 104.55(6) . . ?
O2 Mo1 Mo1A 109.54(14) . . ?
O2 Mo1 Cl1 93.57(14) . . ?
O2 Mo1 O1 140.4(2) . . ?
O2 Mo1 C1 80.3(3) . . ?
O1 Mo1 Mo1A 106.62(16) . . ?
O1 Mo1 Cl1 92.58(14) . . ?
O1 Mo1 C1 80.2(2) . . ?
C1 Mo1 Mo1A 96.3(2) . . ?
C1 Mo1 Cl1 159.1(2) . . ?
Mo1 Mo1A Cl1A 104.35(6) . . ?
O2A Mo1A Mo1 110.84(15) . . ?
O2A Mo1A Cl1A 93.12(17) . . ?
O2A Mo1A C1A 79.3(2) . . ?
O1A Mo1A Mo1 104.52(15) . . ?
O1A Mo1A Cl1A 93.42(18) . . ?
O1A Mo1A O2A 141.10(19) . . ?
O1A Mo1A C1A 81.1(2) . . ?
C1A Mo1A Mo1 96.7(2) . . ?
C1A Mo1A Cl1A 159.0(2) . . ?
C19A O2A Mo1A 137.8(5) . . ?
C13A O1A Mo1A 141.9(5) . . ?
C19 O2 Mo1 138.8(4) . . ?
C13 O1 Mo1 142.9(5) . . ?
C1 N1 C8 124.9(7) . . ?
C1 N1 C7 110.4(7) . . ?
C7 N1 C8 124.5(6) . . ?
C2 N2 C14 122.6(7) . . ?
C1 N2 C2 111.0(6) . . ?
C1 N2 C14 125.8(6) . . ?
C2A N2A C14A 124.0(5) . . ?
C1A N2A C2A 111.4(5) . . ?
C1A N2A C14A 124.3(6) . . ?
C7A N1A C8A 122.9(6) . . ?
C1A N1A C8A 126.5(6) . . ?
C1A N1A C7A 110.5(5) . . ?
C13A C8A N1A 119.0(7) . . ?
C9A C8A N1A 119.2(7) . . ?
C9A C8A C13A 121.7(6) . . ?
C13 C8 N1 120.6(6) . . ?
C13 C8 C9 118.8(7) . . ?
C9 C8 N1 120.5(7) . . ?
O1 C13 C8 119.3(7) . . ?
O1 C13 C12 119.0(7) . . ?
C8 C13 C12 121.7(6) . . ?
O2A C19A C18A 121.5(7) . . ?
O2A C19A C14A 119.7(6) . . ?
C14A C19A C18A 118.8(7) . . ?
N2A C2A C3A 131.3(6) . . ?
C7A C2A N2A 106.1(6) . . ?
C7A C2A C3A 122.1(7) . . ?
C7 C2 N2 106.6(7) . . ?
C3 C2 N2 130.7(7) . . ?
C3 C2 C7 122.5(7) . . ?
C12A C11A H11A 117.4 . . ?
C10A C11A H11A 117.4 . . ?
C10A C11A C12A 125.3(7) . . ?
C11A C12A C24A 121.7(6) . . ?
C13A C12A C11A 115.5(8) . . ?
C13A C12A C24A 122.7(7) . . ?
C13 C12 C24 122.6(6) . . ?
C11 C12 C13 115.6(7) . . ?
C11 C12 C24 121.8(7) . . ?
N1A C7A C6A 132.2(6) . . ?
C2A C7A N1A 106.5(6) . . ?
C2A C7A C6A 121.0(6) . . ?
O1A C13A C8A 120.2(6) . . ?
O1A C13A C12A 119.4(7) . . ?
C8A C13A C12A 120.4(7) . . ?
C19 C18 C32 121.3(7) . . ?
C19 C18 C17 116.8(6) . . ?
C17 C18 C32 121.6(7) . . ?
C11A C10A C9A 116.4(7) . . ?
C11A C10A C20A 123.0(7) . . ?
C9A C10A C20A 120.6(8) . . ?
N2A C1A Mo1A 125.0(5) . . ?
N2A C1A N1A 105.3(6) . . ?
N1A C1A Mo1A 125.0(5) . . ?
C35 C32 C18 111.2(7) . . ?
C35 C32 C33 110.3(7) . . ?
C35 C32 C34 108.4(6) . . ?
C33 C32 C18 108.6(6) . . ?
C34 C32 C18 111.7(6) . . ?
C34 C32 C33 106.5(7) . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 C28 121.6(7) . . ?
C15 C16 C28 120.5(6) . . ?
C19A C18A C32A 120.3(7) . . ?
C17A C18A C19A 116.5(8) . . ?
C17A C18A C32A 122.9(7) . . ?
C8A C9A C10A 119.8(8) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C18A C32A C33A 113.1(6) . . ?
C18A C32A C34A 111.3(7) . . ?
C18A C32A C35A 109.5(6) . . ?
C34A C32A C33A 107.0(6) . . ?
C35A C32A C33A 108.1(7) . . ?
C35A C32A C34A 107.8(7) . . ?
O2 C19 C18 120.8(6) . . ?
O2 C19 C14 119.6(7) . . ?
C18 C19 C14 119.7(7) . . ?
C19 C14 N2 118.1(6) . . ?
C15 C14 N2 119.8(6) . . ?
C15 C14 C19 122.1(7) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(8) . . ?
C6A C5A H5A 119.0 . . ?
C6A C5A C4A 122.0(7) . . ?
C4A C5A H5A 119.0 . . ?
C18A C17A H17A 117.8 . . ?
C18A C17A C16A 124.3(7) . . ?
C16A C17A H17A 117.8 . . ?
N1 C1 Mo1 126.2(5) . . ?
N2 C1 Mo1 125.2(5) . . ?
N2 C1 N1 105.2(6) . . ?
C19A C14A N2A 117.8(7) . . ?
C19A C14A C15A 123.3(7) . . ?
C15A C14A N2A 118.7(7) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12A C24A C27A 109.0(7) . . ?
C25A C24A C12A 110.9(6) . . ?
C25A C24A C27A 110.5(7) . . ?
C25A C24A C26A 106.1(7) . . ?
C26A C24A C12A 111.4(7) . . ?
C26A C24A C27A 108.9(6) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 C18 122.9(7) . . ?
C16 C17 H17 118.6 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C14A C15A H15A 120.8 . . ?
C14A C15A C16A 118.5(8) . . ?
C16A C15A H15A 120.8 . . ?
N1 C7 C6 133.2(8) . . ?
C2 C7 N1 106.7(6) . . ?
C2 C7 C6 119.8(8) . . ?
C16A C28A C31A 110.5(6) . . ?
C29A C28A C16A 113.0(6) . . ?
C29A C28A C31A 107.8(7) . . ?
C29A C28A C30A 108.3(6) . . ?
C30A C28A C16A 108.9(6) . . ?
C30A C28A C31A 108.2(6) . . ?
C9 C10 C20 123.1(7) . . ?
C9 C10 C11 118.1(7) . . ?
C11 C10 C20 118.8(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C7A C6A H6A 121.5 . . ?
C5A C6A C7A 117.0(7) . . ?
C5A C6A H6A 121.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C6 C5 C4 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2A C3A H3A 121.8 . . ?
C4A C3A C2A 116.5(7) . . ?
C4A C3A H3A 121.8 . . ?
C17A C16A C28A 121.4(7) . . ?
C15A C16A C17A 117.6(7) . . ?
C15A C16A C28A 120.8(8) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C10 C20 C21 112.3(7) . . ?
C10 C20 C22 108.7(7) . . ?
C21 C20 C22 107.6(7) . . ?
C23 C20 C10 109.9(6) . . ?
C23 C20 C21 109.1(7) . . ?
C23 C20 C22 109.2(7) . . ?
C12 C24 C26 111.4(8) . . ?
C12 C24 C27 109.1(6) . . ?
C26 C24 C27 109.4(7) . . ?
C25 C24 C12 111.4(6) . . ?
C25 C24 C26 108.1(6) . . ?
C25 C24 C27 107.3(8) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A C5A 121.5(7) . . ?
C3A C4A H4A 119.3 . . ?
C12 C11 C10 123.8(8) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C3 C4 117.6(8) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C10A C20A C23A 109.6(7) . . ?
C10A C20A C21A 106.9(8) . . ?
C22A C20A C10A 112.0(6) . . ?
C22A C20A C23A 109.0(8) . . ?
C22A C20A C21A 109.2(7) . . ?
C21A C20A C23A 110.2(7) . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C24 C27 H27D 109.5 . . ?
C24 C27 H27E 109.5 . . ?
C24 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31 C28 C16 114.6(6) . . ?
C31 C28 C29 110.0(7) . . ?
C31 C28 C30 106.1(9) . . ?
C29 C28 C16 107.8(8) . . ?
C29 C28 C30 108.6(7) . . ?
C30 C28 C16 109.6(7) . . ?
C20 C23 H23D 109.5 . . ?
C20 C23 H23E 109.5 . . ?
C20 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C28 C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
C28 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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
Mo1 O2 C19 C18 -155.7(5) . . . . ?
Mo1 O2 C19 C14 25.3(10) . . . . ?
Mo1 O1 C13 C8 -15.3(12) . . . . ?
Mo1 O1 C13 C12 166.6(6) . . . . ?
Mo1A O2A C19A C18A -150.3(5) . . . . ?
Mo1A O2A C19A C14A 31.3(10) . . . . ?
Mo1A O1A C13A C8A -14.3(12) . . . . ?
Mo1A O1A C13A C12A 168.0(6) . . . . ?
O2A C19A C18A C32A -12.4(9) . . . . ?
O2A C19A C18A C17A 172.7(6) . . . . ?
O2A C19A C14A N2A 15.5(9) . . . . ?
O2A C19A C14A C15A -170.1(6) . . . . ?
O2 C19 C14 N2 15.7(10) . . . . ?
O2 C19 C14 C15 -168.0(7) . . . . ?
O1 C13 C12 C24 4.8(12) . . . . ?
O1 C13 C12 C11 -176.0(7) . . . . ?
N1 C8 C13 O1 -11.9(11) . . . . ?
N1 C8 C13 C12 166.1(7) . . . . ?
N1 C8 C9 C10 -169.2(7) . . . . ?
N2 C2 C7 N1 -0.3(8) . . . . ?
N2 C2 C7 C6 174.1(6) . . . . ?
N2 C2 C3 C4 -174.9(7) . . . . ?
N2 C14 C15 C16 167.8(7) . . . . ?
N2A C2A C7A N1A -3.0(9) . . . . ?
N2A C2A C7A C6A 171.2(8) . . . . ?
N2A C2A C3A C4A -170.6(8) . . . . ?
N2A C14A C15A C16A 169.2(6) . . . . ?
N1A C8A C13A O1A -10.3(10) . . . . ?
N1A C8A C13A C12A 167.5(7) . . . . ?
N1A C8A C9A C10A -167.9(6) . . . . ?
N1A C7A C6A C5A 173.9(9) . . . . ?
C8A N1A C7A C2A -177.8(7) . . . . ?
C8A N1A C7A C6A 8.9(14) . . . . ?
C8A N1A C1A Mo1A -25.2(11) . . . . ?
C8A N1A C1A N2A 178.2(7) . . . . ?
C8 N1 C1 Mo1 -19.6(10) . . . . ?
C8 N1 C1 N2 -179.3(6) . . . . ?
C8 N1 C7 C2 177.9(6) . . . . ?
C8 N1 C7 C6 4.6(12) . . . . ?
C8 C13 C12 C24 -173.2(7) . . . . ?
C8 C13 C12 C11 6.0(11) . . . . ?
C13 C8 C9 C10 7.8(12) . . . . ?
C13 C12 C24 C26 52.8(10) . . . . ?
C13 C12 C24 C25 173.6(8) . . . . ?
C13 C12 C24 C27 -68.1(10) . . . . ?
C13 C12 C11 C10 2.1(12) . . . . ?
C19A C18A C32A C33A 63.9(8) . . . . ?
C19A C18A C32A C34A -175.7(6) . . . . ?
C19A C18A C32A C35A -56.6(8) . . . . ?
C19A C18A C17A C16A 0.6(10) . . . . ?
C19A C14A C15A C16A -5.1(11) . . . . ?
C2A N2A C1A Mo1A -154.0(6) . . . . ?
C2A N2A C1A N1A 2.5(9) . . . . ?
C2A N2A C14A C19A 134.8(7) . . . . ?
C2A N2A C14A C15A -39.8(10) . . . . ?
C2A C7A C6A C5A 1.5(12) . . . . ?
C2A C3A C4A C5A 1.5(13) . . . . ?
C2 N2 C14 C19 137.0(7) . . . . ?
C2 N2 C14 C15 -39.4(10) . . . . ?
C2 N2 C1 Mo1 -155.8(5) . . . . ?
C2 N2 C1 N1 4.2(8) . . . . ?
C11A C12A C13A O1A -178.2(7) . . . . ?
C11A C12A C13A C8A 4.0(11) . . . . ?
C11A C12A C24A C25A -131.8(8) . . . . ?
C11A C12A C24A C27A 106.3(8) . . . . ?
C11A C12A C24A C26A -13.8(11) . . . . ?
C11A C10A C9A C8A -3.2(11) . . . . ?
C11A C10A C20A C23A -48.9(11) . . . . ?
C11A C10A C20A C22A -170.0(8) . . . . ?
C11A C10A C20A C21A 70.5(9) . . . . ?
C12A C11A C10A C9A -3.1(12) . . . . ?
C12A C11A C10A C20A 178.9(7) . . . . ?
C7A N1A C8A C13A -147.7(7) . . . . ?
C7A N1A C8A C9A 30.2(11) . . . . ?
C7A N1A C1A Mo1A 152.1(6) . . . . ?
C7A N1A C1A N2A -4.4(9) . . . . ?
C7A C2A C3A C4A 0.1(13) . . . . ?
C13A C8A C9A C10A 10.0(11) . . . . ?
C13A C12A C24A C25A 51.1(10) . . . . ?
C13A C12A C24A C27A -70.8(10) . . . . ?
C13A C12A C24A C26A 169.0(8) . . . . ?
C18 C19 C14 N2 -163.3(7) . . . . ?
C18 C19 C14 C15 13.0(12) . . . . ?
C10A C11A C12A C13A 2.7(12) . . . . ?
C10A C11A C12A C24A -174.6(7) . . . . ?
C1A N2A C2A C7A 0.4(9) . . . . ?
C1A N2A C2A C3A 172.2(9) . . . . ?
C1A N2A C14A C19A -37.9(10) . . . . ?
C1A N2A C14A C15A 147.4(7) . . . . ?
C1A N1A C8A C13A 29.3(11) . . . . ?
C1A N1A C8A C9A -152.7(8) . . . . ?
C1A N1A C7A C2A 4.7(9) . . . . ?
C1A N1A C7A C6A -168.6(9) . . . . ?
C32 C18 C19 O2 -13.6(11) . . . . ?
C32 C18 C19 C14 165.4(7) . . . . ?
C32 C18 C17 C16 -173.4(7) . . . . ?
C18A C19A C14A N2A -162.9(6) . . . . ?
C18A C19A C14A C15A 11.5(11) . . . . ?
C18A C17A C16A C15A 5.6(11) . . . . ?
C18A C17A C16A C28A -179.9(6) . . . . ?
C9A C8A C13A O1A 171.8(7) . . . . ?
C9A C8A C13A C12A -10.4(12) . . . . ?
C9A C10A C20A C23A 133.2(8) . . . . ?
C9A C10A C20A C22A 12.1(10) . . . . ?
C9A C10A C20A C21A -107.4(9) . . . . ?
C32A C18A C17A C16A -174.1(7) . . . . ?
C19 C18 C32 C35 63.2(9) . . . . ?
C19 C18 C32 C33 -58.4(10) . . . . ?
C19 C18 C32 C34 -175.5(7) . . . . ?
C19 C18 C17 C16 0.8(11) . . . . ?
C19 C14 C15 C16 -8.4(12) . . . . ?
C14 N2 C2 C7 -174.5(6) . . . . ?
C14 N2 C2 C3 1.0(12) . . . . ?
C14 N2 C1 Mo1 16.0(10) . . . . ?
C14 N2 C1 N1 175.9(6) . . . . ?
C17A C18A C32A C33A -121.6(7) . . . . ?
C17A C18A C32A C34A -1.1(9) . . . . ?
C17A C18A C32A C35A 117.9(7) . . . . ?
C1 N1 C8 C13 27.6(11) . . . . ?
C1 N1 C8 C9 -155.5(7) . . . . ?
C1 N1 C7 C2 3.0(8) . . . . ?
C1 N1 C7 C6 -170.4(8) . . . . ?
C1 N2 C2 C7 -2.5(8) . . . . ?
C1 N2 C2 C3 173.1(8) . . . . ?
C1 N2 C14 C19 -33.9(10) . . . . ?
C1 N2 C14 C15 149.7(8) . . . . ?
C14A N2A C2A C7A -173.1(7) . . . . ?
C14A N2A C2A C3A -1.3(13) . . . . ?
C14A N2A C1A Mo1A 19.5(10) . . . . ?
C14A N2A C1A N1A 176.0(7) . . . . ?
C14A C19A C18A C32A 166.0(6) . . . . ?
C14A C19A C18A C17A -8.9(9) . . . . ?
C14A C15A C16A C17A -3.4(10) . . . . ?
C14A C15A C16A C28A -177.9(6) . . . . ?
C24A C12A C13A O1A -0.9(11) . . . . ?
C24A C12A C13A C8A -178.7(7) . . . . ?
C17 C18 C32 C35 -122.8(8) . . . . ?
C17 C18 C32 C33 115.6(8) . . . . ?
C17 C18 C32 C34 -1.6(10) . . . . ?
C17 C18 C19 O2 172.2(7) . . . . ?
C17 C18 C19 C14 -8.8(10) . . . . ?
C17 C16 C15 C14 0.1(11) . . . . ?
C17 C16 C28 C31 -7.7(12) . . . . ?
C17 C16 C28 C29 115.1(8) . . . . ?
C17 C16 C28 C30 -126.9(8) . . . . ?
C7 N1 C8 C13 -146.7(7) . . . . ?
C7 N1 C8 C9 30.2(11) . . . . ?
C7 N1 C1 Mo1 155.3(5) . . . . ?
C7 N1 C1 N2 -4.4(8) . . . . ?
C7 C2 C3 C4 0.0(11) . . . . ?
C7 C6 C5 C4 -3.8(11) . . . . ?
C9 C8 C13 O1 171.1(7) . . . . ?
C9 C8 C13 C12 -10.9(11) . . . . ?
C9 C10 C20 C21 11.3(12) . . . . ?
C9 C10 C20 C22 130.2(9) . . . . ?
C9 C10 C20 C23 -110.3(9) . . . . ?
C9 C10 C11 C12 -5.0(13) . . . . ?
C6A C5A C4A C3A -1.6(14) . . . . ?
C15 C16 C17 C18 3.6(12) . . . . ?
C15 C16 C28 C31 167.6(8) . . . . ?
C15 C16 C28 C29 -69.5(9) . . . . ?
C15 C16 C28 C30 48.5(11) . . . . ?
C5 C6 C7 N1 176.4(7) . . . . ?
C5 C6 C7 C2 3.7(11) . . . . ?
C5 C4 C3 C2 0.0(10) . . . . ?
C3A C2A C7A N1A -175.7(8) . . . . ?
C3A C2A C7A C6A -1.5(13) . . . . ?
C29A C28A C16A C17A 168.3(7) . . . . ?
C29A C28A C16A C15A -17.3(9) . . . . ?
C20 C10 C9 C8 178.6(7) . . . . ?
C20 C10 C11 C12 176.3(8) . . . . ?
C24 C12 C11 C10 -178.7(8) . . . . ?
C31A C28A C16A C17A 47.4(9) . . . . ?
C31A C28A C16A C15A -138.2(7) . . . . ?
C4A C5A C6A C7A 0.1(13) . . . . ?
C11 C12 C24 C26 -126.3(8) . . . . ?
C11 C12 C24 C25 -5.6(12) . . . . ?
C11 C12 C24 C27 112.8(9) . . . . ?
C11 C10 C9 C8 -0.1(12) . . . . ?
C11 C10 C20 C21 -170.0(7) . . . . ?
C11 C10 C20 C22 -51.1(9) . . . . ?
C11 C10 C20 C23 68.4(10) . . . . ?
C3 C2 C7 N1 -176.3(7) . . . . ?
C3 C2 C7 C6 -1.9(11) . . . . ?
C3 C4 C5 C6 2.0(11) . . . . ?
C20A C10A C9A C8A 174.8(7) . . . . ?
C30A C28A C16A C17A -71.3(9) . . . . ?
C30A C28A C16A C15A 103.1(8) . . . . ?
C28 C16 C17 C18 179.1(8) . . . . ?
C28 C16 C15 C14 -175.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 55 electrons were 
found in a volume of 483Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.6[C4H10O] per Asymmetric Unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 432.3 50.7 '1.2 C4H10O'
2 0.000 0.000 0.500 20.8 0.0 ?
3 0.155 0.649 0.484 14.9 1.7 ?
4 0.845 0.351 0.516 14.9 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_0012n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364765'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 Cl Mo N3 O2, C20 H30 Co, C H2 Cl2'
_chemical_formula_sum            'C56 H76 Cl3 Co Mo N3 O2'
_chemical_formula_weight         1084.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.5656(5)
_cell_length_b                   15.4251(4)
_cell_length_c                   19.5452(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.7890(10)
_cell_angle_gamma                90
_cell_volume                     5438.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10139
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9610.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10139
_reflns_number_total             10329
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 suite, 2019'
_computing_data_collection       'Bruker Apex3 suite, 2019'
_computing_data_reduction        'Bruker Apex3 suite, 2019'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10329
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+3.1740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.994(12)
 0.006(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C200(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C15(H15), C9(H9), C5(H5), C17(H17), C6(H6), C3(H3)
3.c Idealised Me refined as rotating group:
 C109(H10A,H10B,H10C), C25(H25A,H25B,H25C), C117(H11A,H11B,H11C), C108(H10D,
 H10E,H10F), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C31(H31A,H31B,
 H31C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C105(H10G,H10H,H10I),
 C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C116(H11D,H11E,H11F), C115(H11G,H11H,
 H11I), C107(H10J,H10K,H10L), C106(H10M,H10N,H10O), C118(H11J,H11K,H11L),
 C119(H11M,H11N,H11O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33082(2) 0.26111(2) 0.41653(2) 0.01138(5) Uani 1 1 d . . . . .
Co1 Co 0.64799(2) 0.06296(2) 0.49771(2) 0.01703(9) Uani 1 1 d . . . . .
Cl1 Cl 0.32539(4) 0.17526(5) 0.30896(4) 0.02059(15) Uani 1 1 d . . . . .
Cl21 Cl 0.47547(6) -0.00739(6) 0.20208(6) 0.0438(2) Uani 1 1 d . . . . .
Cl20 Cl 0.45674(12) 0.17743(8) 0.19142(14) 0.1112(8) Uani 1 1 d . . . . .
O1 O 0.33355(11) 0.14646(12) 0.47144(10) 0.0146(4) Uani 1 1 d . . . . .
O2 O 0.39738(11) 0.34590(12) 0.39014(10) 0.0150(4) Uani 1 1 d . . . . .
N1 N 0.41000(13) 0.25693(14) 0.58988(12) 0.0122(5) Uani 1 1 d . . . . .
N2 N 0.45510(13) 0.36203(14) 0.54641(12) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.39805(15) 0.30479(16) 0.52817(14) 0.0117(5) Uani 1 1 d . . . . .
C13 C 0.32145(15) 0.13921(18) 0.53401(15) 0.0130(5) Uani 1 1 d . . . . .
N10 N 0.24895(14) 0.30691(16) 0.39807(13) 0.0194(5) Uani 1 1 d . . . . .
C7 C 0.50599(16) 0.34731(17) 0.61890(15) 0.0143(5) Uani 1 1 d . . . . .
C103 C 0.57856(18) -0.00299(19) 0.40689(16) 0.0199(6) Uani 1 1 d . . . . .
C104 C 0.53692(17) 0.05361(19) 0.43418(16) 0.0206(6) Uani 1 1 d . . . . .
C18 C 0.43688(16) 0.49001(18) 0.37775(16) 0.0179(6) Uani 1 1 d . . . . .
C24 C 0.23304(17) 0.01035(18) 0.48116(16) 0.0173(6) Uani 1 1 d . . . . .
C14 C 0.45849(15) 0.43156(17) 0.49905(15) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.58526(17) 0.28007(19) 0.75791(16) 0.0177(6) Uani 1 1 d . . . . .
H4 H 0.6131 0.2582 0.8062 0.021 Uiso 1 1 calc R . . . .
C2 C 0.47686(15) 0.28066(17) 0.64728(15) 0.0130(5) Uani 1 1 d . . . . .
C11 C 0.26349(16) 0.07312(17) 0.61030(15) 0.0145(5) Uani 1 1 d . . . . .
H11 H 0.2319 0.0296 0.6164 0.017 Uiso 1 1 calc R . . . .
C8 C 0.35835(15) 0.19400(16) 0.59519(15) 0.0133(5) Uani 1 1 d . . . . .
C15 C 0.48599(15) 0.51135(17) 0.53202(16) 0.0156(5) Uani 1 1 d . . . . .
H15 H 0.5025 0.5176 0.5843 0.019 Uiso 1 1 calc R . . . .
C102 C 0.62915(18) 0.0481(2) 0.38744(17) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.34542(15) 0.19118(17) 0.65986(14) 0.0139(5) Uani 1 1 d . . . . .
H9 H 0.3696 0.2315 0.6985 0.017 Uiso 1 1 calc R . . . .
C19 C 0.42966(15) 0.41978(18) 0.42183(15) 0.0147(5) Uani 1 1 d . . . . .
C111 C 0.66851(17) 0.0028(2) 0.59784(16) 0.0221(6) Uani 1 1 d . . . . .
C28 C 0.51523(17) 0.67138(19) 0.52241(18) 0.0219(6) Uani 1 1 d . . . . .
C5 C 0.61551(16) 0.34627(18) 0.72892(16) 0.0186(6) Uani 1 1 d . . . . .
H5 H 0.6637 0.3676 0.7577 0.022 Uiso 1 1 calc R . . . .
C109 C 0.47610(18) 0.0296(2) 0.45862(19) 0.0274(7) Uani 1 1 d . . . . .
H10A H 0.4794 -0.0323 0.4707 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.4281 0.0418 0.4186 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.4808 0.0635 0.5026 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.27298(16) 0.07595(17) 0.54292(15) 0.0144(5) Uani 1 1 d . . . . .
C112 C 0.72205(16) -0.02244(19) 0.56886(16) 0.0194(6) Uani 1 1 d . . . . .
C25 C 0.18752(19) 0.0576(2) 0.40773(16) 0.0237(7) Uani 1 1 d . . . . .
H25A H 0.1540 0.0994 0.4164 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.1585 0.0152 0.3705 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.2212 0.0882 0.3898 0.036 Uiso 1 1 calc GR . . . .
C17 C 0.46644(17) 0.56773(18) 0.41305(17) 0.0203(6) Uani 1 1 d . . . . .
H17 H 0.4713 0.6144 0.3835 0.024 Uiso 1 1 calc R . . . .
C6 C 0.57671(17) 0.38117(18) 0.65930(16) 0.0163(6) Uani 1 1 d . . . . .
H6 H 0.5971 0.4261 0.6398 0.020 Uiso 1 1 calc R . . . .
C117 C 0.7395(2) -0.1146(2) 0.55660(19) 0.0296(8) Uani 1 1 d . . . . .
H11A H 0.6954 -0.1508 0.5467 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.7801 -0.1360 0.6010 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.7542 -0.1173 0.5141 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.40920(19) 0.4799(2) 0.29349(17) 0.0239(7) Uani 1 1 d . . . . .
C20 C 0.28432(16) 0.12884(19) 0.74130(15) 0.0177(6) Uani 1 1 d . . . . .
C108 C 0.56947(19) -0.0996(2) 0.39740(18) 0.0253(7) Uani 1 1 d . . . . .
H10D H 0.6173 -0.1260 0.4045 0.038 Uiso 1 1 calc GR . . . .
H10E H 0.5334 -0.1127 0.3474 0.038 Uiso 1 1 calc GR . . . .
H10F H 0.5518 -0.1230 0.4342 0.038 Uiso 1 1 calc GR . . . .
C101 C 0.61967(19) 0.1366(2) 0.40374(19) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.29758(15) 0.13034(17) 0.66908(14) 0.0146(5) Uani 1 1 d . . . . .
C100 C 0.56293(18) 0.1402(2) 0.43255(18) 0.0249(7) Uani 1 1 d . . . . .
C21 C 0.2491(2) 0.2147(2) 0.74975(19) 0.0283(7) Uani 1 1 d . . . . .
H21A H 0.2818 0.2628 0.7498 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.2417 0.2145 0.7966 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.2011 0.2217 0.7083 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.29110(19) -0.0482(2) 0.46962(18) 0.0254(7) Uani 1 1 d . . . . .
H26A H 0.3248 -0.0128 0.4551 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.2661 -0.0905 0.4304 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.3194 -0.0789 0.5159 0.038 Uiso 1 1 calc GR . . . .
C113 C 0.75839(18) 0.0526(2) 0.55883(19) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.51583(16) 0.24613(18) 0.71770(15) 0.0160(6) Uani 1 1 d . . . . .
H3 H 0.4955 0.2012 0.7372 0.019 Uiso 1 1 calc R . . . .
C16 C 0.48933(16) 0.58103(18) 0.48936(17) 0.0181(6) Uani 1 1 d . . . . .
C30 C 0.5344(2) 0.6735(2) 0.60634(19) 0.0301(8) Uani 1 1 d . . . . .
H30A H 0.4910 0.6555 0.6162 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.5486 0.7325 0.6250 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.5756 0.6338 0.6314 0.045 Uiso 1 1 calc GR . . . .
C110 C 0.67235(19) 0.0936(2) 0.60738(19) 0.0290(7) Uani 1 1 d . . . . .
C22 C 0.35873(18) 0.1179(2) 0.80750(16) 0.0286(7) Uani 1 1 d . . . . .
H22A H 0.3811 0.0624 0.8033 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.3504 0.1191 0.8538 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.3921 0.1654 0.8076 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.23340(18) 0.0543(2) 0.74364(17) 0.0241(7) Uani 1 1 d . . . . .
H23A H 0.1854 0.0599 0.7020 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.2261 0.0564 0.7905 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.2562 -0.0012 0.7399 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.4249(2) 0.5611(2) 0.25614(19) 0.0349(9) Uani 1 1 d . . . . .
H33A H 0.4001 0.6113 0.2670 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.4061 0.5521 0.2023 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.4785 0.5715 0.2753 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.5845(2) 0.6973(2) 0.5090(2) 0.0341(8) Uani 1 1 d . . . . .
H31A H 0.6239 0.6547 0.5324 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.6012 0.7547 0.5304 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.5728 0.6990 0.4555 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.4535(2) 0.73830(19) 0.4855(2) 0.0298(8) Uani 1 1 d . . . . .
H29A H 0.4426 0.7409 0.4322 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.4698 0.7954 0.5078 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.4087 0.7211 0.4932 0.045 Uiso 1 1 calc GR . . . .
C34 C 0.4468(2) 0.4028(2) 0.2730(2) 0.0362(9) Uani 1 1 d . . . . .
H34A H 0.5005 0.4123 0.2925 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.4278 0.3970 0.2189 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.4361 0.3496 0.2945 0.054 Uiso 1 1 calc GR . . . .
C105 C 0.5339(2) 0.2207(2) 0.4548(2) 0.0379(9) Uani 1 1 d . . . . .
H10G H 0.5125 0.2059 0.4910 0.057 Uiso 1 1 calc GR . . . .
H10H H 0.4957 0.2468 0.4109 0.057 Uiso 1 1 calc GR . . . .
H10I H 0.5746 0.2620 0.4769 0.057 Uiso 1 1 calc GR . . . .
C114 C 0.7282(2) 0.1255(2) 0.5840(2) 0.0339(8) Uani 1 1 d . . . . .
C27 C 0.17836(19) -0.0471(2) 0.49961(17) 0.0247(7) Uani 1 1 d . . . . .
H27A H 0.2052 -0.0799 0.5451 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.1542 -0.0874 0.4586 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.1408 -0.0106 0.5070 0.037 Uiso 1 1 calc GR . . . .
C35 C 0.3245(2) 0.4674(3) 0.26227(19) 0.0378(9) Uani 1 1 d . . . . .
H35A H 0.3123 0.4176 0.2865 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.3063 0.4571 0.2087 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.3011 0.5197 0.2718 0.057 Uiso 1 1 calc GR . . . .
C116 C 0.6201(2) -0.0582(3) 0.6190(2) 0.0353(8) Uani 1 1 d . . . . .
H11D H 0.5769 -0.0266 0.6199 0.053 Uiso 1 1 calc GR . . . .
H11E H 0.6483 -0.0823 0.6683 0.053 Uiso 1 1 calc GR . . . .
H11F H 0.6034 -0.1053 0.5827 0.053 Uiso 1 1 calc GR . . . .
C115 C 0.6292(3) 0.1451(3) 0.6426(2) 0.0505(11) Uani 1 1 d . . . . .
H11G H 0.6257 0.2056 0.6262 0.076 Uiso 1 1 calc GR . . . .
H11H H 0.6547 0.1427 0.6968 0.076 Uiso 1 1 calc GR . . . .
H11I H 0.5793 0.1207 0.6279 0.076 Uiso 1 1 calc GR . . . .
C107 C 0.6803(2) 0.0153(2) 0.3528(2) 0.0330(8) Uani 1 1 d . . . . .
H10J H 0.7228 0.0544 0.3652 0.050 Uiso 1 1 calc GR . . . .
H10K H 0.6538 0.0128 0.2988 0.050 Uiso 1 1 calc GR . . . .
H10L H 0.6976 -0.0429 0.3718 0.050 Uiso 1 1 calc GR . . . .
C106 C 0.6594(3) 0.2132(2) 0.3893(3) 0.0447(10) Uani 1 1 d . . . . .
H10M H 0.6631 0.2590 0.4252 0.067 Uiso 1 1 calc GR . . . .
H10N H 0.6318 0.2348 0.3389 0.067 Uiso 1 1 calc GR . . . .
H10O H 0.7093 0.1957 0.3942 0.067 Uiso 1 1 calc GR . . . .
C200 C 0.4249(3) 0.0804(3) 0.2137(3) 0.0490(11) Uani 1 1 d . . . . .
H20A H 0.3719 0.0727 0.1815 0.059 Uiso 1 1 calc R . . . .
H20B H 0.4293 0.0825 0.2658 0.059 Uiso 1 1 calc R . . . .
C118 C 0.8212(2) 0.0537(3) 0.5334(3) 0.0513(12) Uani 1 1 d . . . . .
H11J H 0.8152 0.0060 0.4983 0.077 Uiso 1 1 calc GR . . . .
H11K H 0.8681 0.0467 0.5762 0.077 Uiso 1 1 calc GR . . . .
H11L H 0.8215 0.1090 0.5088 0.077 Uiso 1 1 calc GR . . . .
C119 C 0.7542(3) 0.2178(3) 0.5906(3) 0.0643(15) Uani 1 1 d . . . . .
H11M H 0.7773 0.2285 0.5550 0.096 Uiso 1 1 calc GR . . . .
H11N H 0.7904 0.2284 0.6411 0.096 Uiso 1 1 calc GR . . . .
H11O H 0.7118 0.2568 0.5801 0.096 Uiso 1 1 calc GR . . . .


_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 Cl1 2.4520(7) . ?
Mo1 O1 2.0585(18) . ?
Mo1 O2 2.0477(19) . ?
Mo1 C1 2.173(3) . ?
Mo1 N10 1.657(2) . ?
Co1 C103 2.040(3) . ?
Co1 C104 2.048(3) . ?
Co1 C102 2.054(3) . ?
Co1 C111 2.060(3) . ?
Co1 C112 2.051(3) . ?
Co1 C101 2.045(3) . ?
Co1 C100 2.042(3) . ?
Co1 C113 2.030(3) . ?
Co1 C110 2.062(3) . ?
Co1 C114 2.047(3) . ?
Cl21 C200 1.742(4) . ?
Cl20 C200 1.740(4) . ?
O1 C13 1.337(3) . ?
O2 C19 1.334(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.402(3) . ?
N1 C8 1.434(3) . ?
N2 C1 1.358(3) . ?
N2 C7 1.399(3) . ?
N2 C14 1.435(3) . ?
C13 C8 1.413(4) . ?
C13 C12 1.418(4) . ?
C7 C2 1.391(4) . ?
C7 C6 1.402(4) . ?
C103 C104 1.431(4) . ?
C103 C102 1.427(5) . ?
C103 C108 1.503(4) . ?
C104 C109 1.491(5) . ?
C104 C100 1.434(4) . ?
C18 C19 1.425(4) . ?
C18 C17 1.392(4) . ?
C18 C32 1.529(4) . ?
C24 C12 1.537(4) . ?
C24 C25 1.547(4) . ?
C24 C26 1.535(4) . ?
C24 C27 1.536(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(4) . ?
C4 C3 1.382(4) . ?
C2 C3 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C11 C10 1.396(4) . ?
C8 C9 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C102 C101 1.429(4) . ?
C102 C107 1.496(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C111 C112 1.425(4) . ?
C111 C110 1.410(5) . ?
C111 C116 1.502(5) . ?
C28 C16 1.537(4) . ?
C28 C30 1.535(5) . ?
C28 C31 1.530(5) . ?
C28 C29 1.539(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C112 C117 1.503(4) . ?
C112 C113 1.411(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.396(4) . ?
C6 H6 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C32 C33 1.540(4) . ?
C32 C34 1.531(5) . ?
C32 C35 1.540(5) . ?
C20 C10 1.531(4) . ?
C20 C21 1.531(4) . ?
C20 C22 1.537(4) . ?
C20 C23 1.534(4) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C101 C100 1.427(5) . ?
C101 C106 1.500(5) . ?
C100 C105 1.498(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C113 C114 1.443(5) . ?
C113 C118 1.494(5) . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C110 C114 1.426(6) . ?
C110 C115 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C114 C119 1.500(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 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
O1 Mo1 Cl1 88.10(5) . . ?
O1 Mo1 C1 81.92(8) . . ?
O2 Mo1 Cl1 87.10(6) . . ?
O2 Mo1 O1 142.13(8) . . ?
O2 Mo1 C1 81.85(9) . . ?
C1 Mo1 Cl1 146.80(7) . . ?
N10 Mo1 Cl1 109.04(9) . . ?
N10 Mo1 O1 107.90(10) . . ?
N10 Mo1 O2 109.16(10) . . ?
N10 Mo1 C1 104.15(11) . . ?
C103 Co1 C104 40.97(12) . . ?
C103 Co1 C102 40.81(13) . . ?
C103 Co1 C111 114.90(13) . . ?
C103 Co1 C112 109.09(12) . . ?
C103 Co1 C101 68.78(13) . . ?
C103 Co1 C100 68.97(13) . . ?
C103 Co1 C110 145.71(14) . . ?
C103 Co1 C114 172.61(15) . . ?
C104 Co1 C102 68.84(13) . . ?
C104 Co1 C111 108.35(13) . . ?
C104 Co1 C112 132.13(12) . . ?
C104 Co1 C110 114.20(13) . . ?
C102 Co1 C111 146.78(13) . . ?
C102 Co1 C110 172.54(14) . . ?
C111 Co1 C110 40.00(13) . . ?
C112 Co1 C102 115.62(12) . . ?
C112 Co1 C111 40.56(12) . . ?
C112 Co1 C110 67.92(12) . . ?
C101 Co1 C104 68.89(13) . . ?
C101 Co1 C102 40.82(12) . . ?
C101 Co1 C111 171.39(13) . . ?
C101 Co1 C112 147.14(13) . . ?
C101 Co1 C110 132.82(14) . . ?
C101 Co1 C114 109.46(14) . . ?
C100 Co1 C104 41.04(12) . . ?
C100 Co1 C102 68.83(13) . . ?
C100 Co1 C111 131.84(13) . . ?
C100 Co1 C112 171.34(13) . . ?
C100 Co1 C101 40.89(13) . . ?
C100 Co1 C110 108.61(13) . . ?
C100 Co1 C114 114.76(13) . . ?
C113 Co1 C103 132.13(14) . . ?
C113 Co1 C104 171.36(13) . . ?
C113 Co1 C102 109.05(14) . . ?
C113 Co1 C111 68.52(13) . . ?
C113 Co1 C112 40.45(13) . . ?
C113 Co1 C101 115.40(14) . . ?
C113 Co1 C100 146.91(14) . . ?
C113 Co1 C110 68.99(14) . . ?
C113 Co1 C114 41.46(14) . . ?
C114 Co1 C104 145.87(14) . . ?
C114 Co1 C102 133.33(15) . . ?
C114 Co1 C111 67.92(14) . . ?
C114 Co1 C112 68.23(13) . . ?
C114 Co1 C110 40.60(15) . . ?
C13 O1 Mo1 124.79(16) . . ?
C19 O2 Mo1 131.44(17) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C8 123.4(2) . . ?
C2 N1 C8 125.7(2) . . ?
C1 N2 C7 110.5(2) . . ?
C1 N2 C14 123.7(2) . . ?
C7 N2 C14 125.6(2) . . ?
N1 C1 Mo1 123.62(18) . . ?
N1 C1 N2 106.2(2) . . ?
N2 C1 Mo1 125.56(19) . . ?
O1 C13 C8 120.7(2) . . ?
O1 C13 C12 122.3(2) . . ?
C8 C13 C12 117.0(2) . . ?
N2 C7 C6 132.1(3) . . ?
C2 C7 N2 106.4(2) . . ?
C2 C7 C6 121.2(3) . . ?
C104 C103 Co1 69.80(17) . . ?
C104 C103 C108 126.4(3) . . ?
C102 C103 Co1 70.10(18) . . ?
C102 C103 C104 108.4(3) . . ?
C102 C103 C108 125.1(3) . . ?
C108 C103 Co1 127.5(2) . . ?
C103 C104 Co1 69.23(17) . . ?
C103 C104 C109 127.5(3) . . ?
C103 C104 C100 107.6(3) . . ?
C109 C104 Co1 127.9(2) . . ?
C100 C104 Co1 69.23(17) . . ?
C100 C104 C109 125.0(3) . . ?
C19 C18 C32 119.8(3) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C32 121.8(3) . . ?
C12 C24 C25 110.7(2) . . ?
C26 C24 C12 108.9(2) . . ?
C26 C24 C25 109.5(3) . . ?
C26 C24 C27 108.5(2) . . ?
C27 C24 C12 112.6(2) . . ?
C27 C24 C25 106.7(2) . . ?
C15 C14 N2 117.8(2) . . ?
C15 C14 C19 122.2(2) . . ?
C19 C14 N2 119.8(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C7 C2 N1 105.9(2) . . ?
C7 C2 C3 121.6(3) . . ?
C3 C2 N1 132.3(3) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 124.0(3) . . ?
C13 C8 N1 119.1(2) . . ?
C9 C8 N1 118.1(2) . . ?
C9 C8 C13 122.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C103 C102 Co1 69.10(17) . . ?
C103 C102 C101 107.7(3) . . ?
C103 C102 C107 126.0(3) . . ?
C101 C102 Co1 69.25(18) . . ?
C101 C102 C107 126.2(3) . . ?
C107 C102 Co1 129.2(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
O2 C19 C18 120.6(2) . . ?
O2 C19 C14 122.1(2) . . ?
C14 C19 C18 117.3(3) . . ?
C112 C111 Co1 69.40(17) . . ?
C112 C111 C116 125.3(3) . . ?
C110 C111 Co1 70.09(19) . . ?
C110 C111 C112 108.3(3) . . ?
C110 C111 C116 126.3(3) . . ?
C116 C111 Co1 129.2(2) . . ?
C16 C28 C29 109.9(3) . . ?
C30 C28 C16 111.9(2) . . ?
C30 C28 C29 108.0(3) . . ?
C31 C28 C16 109.5(3) . . ?
C31 C28 C30 108.2(3) . . ?
C31 C28 C29 109.4(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C104 C109 H10A 109.5 . . ?
C104 C109 H10B 109.5 . . ?
C104 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C13 C12 C24 121.2(2) . . ?
C11 C12 C13 118.4(2) . . ?
C11 C12 C24 120.4(2) . . ?
C111 C112 Co1 70.04(17) . . ?
C111 C112 C117 124.7(3) . . ?
C117 C112 Co1 130.1(2) . . ?
C113 C112 Co1 68.95(18) . . ?
C113 C112 C111 108.6(3) . . ?
C113 C112 C117 126.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C17 H17 118.1 . . ?
C18 C17 C16 123.8(3) . . ?
C16 C17 H17 118.1 . . ?
C7 C6 H6 121.5 . . ?
C5 C6 C7 117.0(3) . . ?
C5 C6 H6 121.5 . . ?
C112 C117 H11A 109.5 . . ?
C112 C117 H11B 109.5 . . ?
C112 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C18 C32 C33 112.0(3) . . ?
C18 C32 C34 110.8(3) . . ?
C18 C32 C35 108.5(3) . . ?
C33 C32 C35 107.2(3) . . ?
C34 C32 C33 107.7(3) . . ?
C34 C32 C35 110.6(3) . . ?
C10 C20 C21 109.3(2) . . ?
C10 C20 C22 109.5(2) . . ?
C10 C20 C23 112.5(2) . . ?
C21 C20 C22 108.9(3) . . ?
C21 C20 C23 108.7(3) . . ?
C23 C20 C22 107.9(2) . . ?
C103 C108 H10D 109.5 . . ?
C103 C108 H10E 109.5 . . ?
C103 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C102 C101 Co1 69.92(18) . . ?
C102 C101 C106 126.0(3) . . ?
C100 C101 Co1 69.44(18) . . ?
C100 C101 C102 108.2(3) . . ?
C100 C101 C106 125.6(3) . . ?
C106 C101 Co1 128.8(3) . . ?
C11 C10 C20 123.5(3) . . ?
C9 C10 C11 116.9(2) . . ?
C9 C10 C20 119.6(2) . . ?
C104 C100 Co1 69.72(17) . . ?
C104 C100 C105 126.0(3) . . ?
C101 C100 Co1 69.67(18) . . ?
C101 C100 C104 108.0(3) . . ?
C101 C100 C105 125.9(3) . . ?
C105 C100 Co1 127.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C112 C113 Co1 70.60(18) . . ?
C112 C113 C114 107.3(3) . . ?
C112 C113 C118 125.4(3) . . ?
C114 C113 Co1 69.92(19) . . ?
C114 C113 C118 127.1(4) . . ?
C118 C113 Co1 128.9(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C15 C16 C28 122.6(3) . . ?
C15 C16 C17 117.5(3) . . ?
C17 C16 C28 120.0(3) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C111 C110 Co1 69.91(18) . . ?
C111 C110 C114 108.0(3) . . ?
C111 C110 C115 125.0(4) . . ?
C114 C110 Co1 69.1(2) . . ?
C114 C110 C115 126.7(4) . . ?
C115 C110 Co1 130.6(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C100 C105 H10G 109.5 . . ?
C100 C105 H10H 109.5 . . ?
C100 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C113 C114 Co1 68.62(18) . . ?
C113 C114 C119 126.9(4) . . ?
C110 C114 Co1 70.27(19) . . ?
C110 C114 C113 107.8(3) . . ?
C110 C114 C119 125.2(4) . . ?
C119 C114 Co1 130.1(3) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C111 C116 H11D 109.5 . . ?
C111 C116 H11E 109.5 . . ?
C111 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C110 C115 H11G 109.5 . . ?
C110 C115 H11H 109.5 . . ?
C110 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C102 C107 H10J 109.5 . . ?
C102 C107 H10K 109.5 . . ?
C102 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C101 C106 H10M 109.5 . . ?
C101 C106 H10N 109.5 . . ?
C101 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
Cl21 C200 H20A 109.4 . . ?
Cl21 C200 H20B 109.4 . . ?
Cl20 C200 Cl21 111.1(2) . . ?
Cl20 C200 H20A 109.4 . . ?
Cl20 C200 H20B 109.4 . . ?
H20A C200 H20B 108.0 . . ?
C113 C118 H11J 109.5 . . ?
C113 C118 H11K 109.5 . . ?
C113 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C114 C119 H11M 109.5 . . ?
C114 C119 H11N 109.5 . . ?
C114 C119 H11O 109.5 . . ?
H11M C119 H11N 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.994(12)
2 0.006(12)

####################################################################### 
# 
# 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_sh_467n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364766'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_sh_467n_0m          
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The high Rint is a result of very low crystal qualitiy. Despite several attempts, this was the best crystal obtained for this compound.
;
_vrf_PLAT020_sh_467n_0m          
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.274 Report
RESPONSE: The high Rint is a result of very low crystal qualitiy. Despite several attempts, this was the best crystal obtained for this compound.
;
# Added during the CSD deposition process: Friday 21 June 2024 05:39 PM
# end Validation Reply Form

_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H52 Mo N4 O2 S, 0.167[C6H14]'
_chemical_formula_sum            'C36 H54.33 Mo N4 O2 S'
_chemical_formula_weight         703.16
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.0492(14)
_cell_length_b                   19.4669(16)
_cell_length_c                   20.4769(17)
_cell_angle_alpha                102.384(4)
_cell_angle_beta                 115.020(3)
_cell_angle_gamma                101.929(4)
_cell_volume                     6330.0(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      18.915
_cell_measurement_theta_min      2.411
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2740
_diffrn_reflns_av_unetI/netI     0.1805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            135451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         1.688
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10622
_reflns_number_total             22463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         22463
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C25A \\sim C13A-C4
 with sigma of 0.02
 C25A-C27A \\sim C4-C3
 with sigma of 0.02
 C25A-C26A \\sim C4-C1C
 with sigma of 0.02
 C25A-C28A \\sim C4-C1D
 with sigma of 0.02
 C13A-C27A \\sim C13A-C3
 with sigma of 0.04
 C13A-C26A \\sim C13A-C1C
 with sigma of 0.04
 C13A-C28A \\sim C13A-C1D
 with sigma of 0.04
 C27A-C26A \\sim C3-C1C
 with sigma of 0.04
 C27A-C28A \\sim C3-C1D
 with sigma of 0.04
 C26A-C28A \\sim C1C-C1D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C25A \\sim C27A \\sim C26A \\sim C28A \\sim C3 \\sim C4 \\sim C1C \\sim C1D:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
4. Others
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(1)
 Sof(C25A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6B(H6B), C12B(H12B), C6(H6), C6A(H6A), C8B(H8B), C8A(H8A),
 C14B(H14B), C14A(H14A), C12(H12), C12A(H12A), C14(H14)
5.b Idealised Me refined as rotating group:
 C22(H22G,H22H,H22I), C24(H24G,H24H,H24I), C61B(H61D,H61E,H61F), C61A(H61A,
 H61B,H61C), C23(H23G,H23H,H23I), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C22B(H22D,H22E,H22F), C30B(H30D,H30E,H30F), C28B(H28D,H28E,H28F), C18A(H18A,
 H18B,H18C), C31B(H31D,H31E,H31F), C26(H26G,H26H,H26I), C24A(H24A,H24B,H24C),
 C22A(H22A,H22B,H22C), C42(H42G,H42H,H42I), C27(H27G,H27H,H27I), C20B(H20D,H20E,
 H20F), C26B(H26D,H26E,H26F), C19(H19G,H19H,H19I), C31A(H31A,H31B,H31C),
 C23A(H23A,H23B,H23C), C43(H43G,H43H,H43I), C18B(H18D,H18E,H18F), C32B(H32D,
 H32E,H32F), C30(H30G,H30H,H30I), C18(H18G,H18H,H18I), C27B(H27D,H27E,H27F),
 C32A(H32A,H32B,H32C), C41A(H41A,H41B,H41C), C28(H28G,H28H,H28I), C41(H41G,H41H,
 H41I), C19B(H19D,H19E,H19F), C31(H31G,H31H,H31I), C32(H32G,H32H,H32I),
 C20A(H20A,H20B,H20C), C30A(H30A,H30B,H30C), C19A(H19A,H19B,H19C), C42A(H42A,
 H42B,H42C), C43A(H43A,H43B,H43C), C20(H20G,H20H,H20I), C61(H61G,H61H,H61I),
 C42B(H42D,H42E,H42F), C27A(H27A,H27B,H27C), C41B(H41D,H41E,H41F), C43B(H43D,
 H43E,H43F), C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C3(H3A,H3B,H3C),
 C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1B Mo 0.39170(3) 0.30815(3) 0.03658(4) 0.03484(18) Uani 1 1 d . . . . .
Mo1A Mo 0.82222(4) 0.50205(3) 0.29438(4) 0.03692(18) Uani 1 1 d . . . . .
Mo1 Mo 0.70328(4) 0.19320(4) 0.52208(4) 0.04082(19) Uani 1 1 d . . . . .
S40 S 0.78315(12) 0.31882(11) 0.59977(12) 0.0468(5) Uani 1 1 d . . . . .
S40B S 0.25766(11) 0.22037(12) -0.03175(12) 0.0528(6) Uani 1 1 d . . . . .
S40A S 0.83479(12) 0.54611(12) 0.19984(13) 0.0522(6) Uani 1 1 d . . . . .
O1B O 0.3798(3) 0.3762(2) 0.1146(3) 0.0350(11) Uani 1 1 d . . . . .
O2B O 0.4095(3) 0.2957(2) -0.0524(3) 0.0374(12) Uani 1 1 d . . . . .
O2A O 0.8928(3) 0.5964(3) 0.3818(3) 0.0410(12) Uani 1 1 d . . . . .
O1 O 0.6199(3) 0.2107(2) 0.4365(3) 0.0355(12) Uani 1 1 d . . . . .
O1A O 0.8046(3) 0.3986(3) 0.2470(3) 0.0440(13) Uani 1 1 d . . . . .
O2 O 0.7161(3) 0.1508(3) 0.6039(3) 0.0468(13) Uani 1 1 d . . . . .
N1B N 0.5346(3) 0.4323(3) 0.0392(3) 0.0330(14) Uani 1 1 d . . . . .
N3B N 0.5795(3) 0.5257(3) 0.1351(3) 0.0335(14) Uani 1 1 d . . . . .
N1A N 0.8946(3) 0.5034(3) 0.4658(3) 0.0324(14) Uani 1 1 d . . . . .
N2A N 0.9149(3) 0.4643(3) 0.5134(3) 0.0389(15) Uani 1 1 d . . . . .
N2B N 0.5872(3) 0.5017(3) 0.0746(3) 0.0364(15) Uani 1 1 d . . . . .
N3A N 0.8942(3) 0.3960(3) 0.4666(3) 0.0368(15) Uani 1 1 d . . . . .
N1 N 0.5944(4) 0.0248(3) 0.4836(4) 0.0453(17) Uani 1 1 d . . . . .
N3 N 0.5026(4) -0.0126(4) 0.3679(4) 0.0519(19) Uani 1 1 d . . . . .
N2 N 0.5279(4) -0.0333(3) 0.4274(5) 0.0518(18) Uani 1 1 d . . . . .
C2A C 0.8633(4) 0.3916(4) 0.3925(4) 0.0339(17) Uani 1 1 d . . . . .
N10A N 0.7290(3) 0.5024(3) 0.2768(4) 0.0433(16) Uani 1 1 d . . . . .
N10B N 0.4430(3) 0.2599(3) 0.0824(4) 0.0427(16) Uani 1 1 d . . . . .
C1B C 0.4936(4) 0.4101(4) 0.0767(4) 0.0286(16) Uani 1 1 d . . . . .
C8 C 0.5162(4) 0.1792(4) 0.2329(5) 0.0424(19) Uani 1 1 d . . . . .
H8 H 0.506721 0.207681 0.199726 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5749(4) 0.1757(4) 0.3595(4) 0.0352(17) Uani 1 1 d . . . . .
C5 C 0.5383(4) 0.0978(4) 0.3291(4) 0.0371(18) Uani 1 1 d . . . . .
C1A C 0.8627(4) 0.4619(4) 0.3910(4) 0.0326(17) Uani 1 1 d . . . . .
C11B C 0.5320(4) 0.3857(4) -0.0264(4) 0.0295(16) Uani 1 1 d . . . . .
C2 C 0.5487(4) 0.0569(4) 0.3822(4) 0.0310(16) Uani 1 1 d . . . . .
C2B C 0.5243(3) 0.4726(4) 0.1413(4) 0.0292(16) Uani 1 1 d . . . . .
C21 C 0.5950(4) 0.3043(4) 0.3410(4) 0.0375(18) Uani 1 1 d . . . . .
C6B C 0.5588(4) 0.5262(4) 0.2768(4) 0.0319(17) Uani 1 1 d . . . . .
H6B H 0.608990 0.560441 0.287389 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5623(4) 0.2175(4) 0.3112(4) 0.0354(17) Uani 1 1 d . . . . .
C12B C 0.5935(4) 0.4097(4) -0.0452(4) 0.0373(18) Uani 1 1 d . . . . .
H12B H 0.634102 0.457881 -0.016681 0.045 Uiso 1 1 calc R U . . .
C5A C 0.8310(4) 0.3241(4) 0.3272(4) 0.0346(17) Uani 1 1 d . . . . .
C5B C 0.5059(4) 0.4761(4) 0.2029(4) 0.0347(17) Uani 1 1 d . . . . .
C10B C 0.4315(4) 0.4248(4) 0.1870(4) 0.0338(17) Uani 1 1 d . . . . .
C7 C 0.4823(4) 0.1006(4) 0.1992(5) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.7696(4) 0.1744(3) 0.4949(4) 0.0496(17) Uani 1 1 d . . . . .
C15B C 0.4770(4) 0.2658(4) -0.1247(4) 0.0382(18) Uani 1 1 d . . . . .
C11 C 0.6444(4) 0.0206(4) 0.5575(5) 0.044(2) Uani 1 1 d . . . . .
C9B C 0.4104(4) 0.4248(4) 0.2442(4) 0.0314(16) Uani 1 1 d . . . . .
C16B C 0.4721(4) 0.3151(4) -0.0669(4) 0.0377(18) Uani 1 1 d . . . . .
C1 C 0.6088(4) 0.0833(4) 0.4582(5) 0.0408(19) Uani 1 1 d . . . . .
C6 C 0.4940(4) 0.0612(4) 0.2495(4) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.471453 0.008204 0.229728 0.052 Uiso 1 1 calc R U . . .
C9A C 0.7559(4) 0.2672(4) 0.1861(4) 0.0396(18) Uani 1 1 d . . . . .
C7A C 0.7873(4) 0.1886(4) 0.2648(4) 0.0375(18) Uani 1 1 d . . . . .
C21B C 0.3302(4) 0.3684(4) 0.2291(4) 0.0422(19) Uani 1 1 d . . . . .
C11A C 0.9029(4) 0.5795(4) 0.4969(4) 0.0362(18) Uani 1 1 d . . . . .
C16A C 0.9007(4) 0.6247(4) 0.4510(4) 0.0380(18) Uani 1 1 d . . . . .
C6A C 0.8255(4) 0.2520(4) 0.3304(4) 0.0428(19) Uani 1 1 d . . . . .
H6A H 0.848757 0.246164 0.379140 0.051 Uiso 1 1 calc R U . . .
C7B C 0.5400(4) 0.5275(4) 0.3355(4) 0.0365(17) Uani 1 1 d . . . . .
C8B C 0.4656(4) 0.4767(4) 0.3171(4) 0.0373(18) Uani 1 1 d . . . . .
H8B H 0.451620 0.477353 0.356556 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5816(5) 0.3368(4) 0.2774(4) 0.045(2) Uani 1 1 d . . . . .
H22G H 0.612156 0.321404 0.252107 0.067 Uiso 1 1 calc R U . . .
H22H H 0.601062 0.391451 0.299188 0.067 Uiso 1 1 calc R U . . .
H22I H 0.522794 0.318683 0.239947 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6886(4) 0.3330(4) 0.3965(4) 0.0426(19) Uani 1 1 d . . . . .
H24G H 0.699046 0.325513 0.445194 0.064 Uiso 1 1 calc R U . . .
H24H H 0.711180 0.386311 0.405757 0.064 Uiso 1 1 calc R U . . .
H24I H 0.715032 0.305385 0.373842 0.064 Uiso 1 1 calc R U . . .
C61B C 0.6281(4) 0.6027(4) 0.1844(4) 0.047(2) Uani 1 1 d . . . . .
H61D H 0.678010 0.604144 0.227906 0.071 Uiso 1 1 calc R U . . .
H61E H 0.595729 0.625080 0.203374 0.071 Uiso 1 1 calc R U . . .
H61F H 0.643219 0.630803 0.155254 0.071 Uiso 1 1 calc R U . . .
C8A C 0.7534(4) 0.1974(4) 0.1954(5) 0.0430(19) Uani 1 1 d . . . . .
H8A H 0.726559 0.154103 0.150726 0.052 Uiso 1 1 calc R U . . .
C14B C 0.5374(4) 0.2915(4) -0.1426(4) 0.0413(19) Uani 1 1 d . . . . .
H14B H 0.539647 0.258257 -0.182513 0.050 Uiso 1 1 calc R U . . .
C10A C 0.7972(4) 0.3303(4) 0.2538(4) 0.0364(18) Uani 1 1 d . . . . .
C61A C 0.9050(4) 0.3403(4) 0.5047(4) 0.046(2) Uani 1 1 d . . . . .
H61A H 0.929643 0.364879 0.560100 0.068 Uiso 1 1 calc R U . . .
H61B H 0.941150 0.316107 0.494123 0.068 Uiso 1 1 calc R U . . .
H61C H 0.851355 0.302694 0.485326 0.068 Uiso 1 1 calc R U . . .
C14A C 0.9223(4) 0.7264(4) 0.5568(5) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.928960 0.777254 0.578205 0.054 Uiso 1 1 calc R U . . .
C13B C 0.5945(4) 0.3620(4) -0.1063(4) 0.0384(18) Uani 1 1 d . . . . .
C17A C 0.7786(4) 0.1105(4) 0.2717(5) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.5518(4) 0.3321(4) 0.3843(4) 0.0439(19) Uani 1 1 d . . . . .
H23G H 0.492052 0.308915 0.351336 0.066 Uiso 1 1 calc R U . . .
H23H H 0.566748 0.386483 0.398329 0.066 Uiso 1 1 calc R U . . .
H23I H 0.568849 0.318652 0.430743 0.066 Uiso 1 1 calc R U . . .
C17B C 0.6002(4) 0.5839(4) 0.4152(4) 0.0404(18) Uani 1 1 d . . . . .
C29B C 0.4180(5) 0.1840(4) -0.1655(4) 0.046(2) Uani 1 1 d . . . . .
C25B C 0.6571(4) 0.3862(4) -0.1315(4) 0.0415(19) Uani 1 1 d . . . . .
C13A C 0.9264(4) 0.6813(4) 0.6014(5) 0.050(2) Uani 1 1 d D . . . .
C12 C 0.6312(4) -0.0489(4) 0.5684(5) 0.0408(19) Uani 1 1 d . . . . .
H12 H 0.587467 -0.091652 0.528194 0.049 Uiso 1 1 calc R U . . .
C21A C 0.7151(5) 0.2752(4) 0.1077(4) 0.047(2) Uani 1 1 d . . . . .
C15A C 0.9088(4) 0.7005(4) 0.4807(5) 0.046(2) Uani 1 1 d . . . . .
C23B C 0.2571(4) 0.3873(4) 0.1747(5) 0.050(2) Uani 1 1 d . . . . .
H23D H 0.256458 0.434889 0.201988 0.075 Uiso 1 1 calc R U . . .
H23E H 0.205555 0.347686 0.157469 0.075 Uiso 1 1 calc R U . . .
H23F H 0.263039 0.391166 0.130261 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8292(5) 0.1492(4) 0.7526(5) 0.057(2) Uani 1 1 d . . . . .
C12A C 0.9174(4) 0.6073(4) 0.5710(4) 0.0378(18) Uani 1 1 d . . . . .
H12A H 0.921076 0.575820 0.600985 0.045 Uiso 1 1 calc R U . . .
C24B C 0.3231(4) 0.2873(4) 0.1929(5) 0.046(2) Uani 1 1 d . . . . .
H24D H 0.318258 0.280237 0.142112 0.068 Uiso 1 1 calc R U . . .
H24E H 0.274303 0.252690 0.187887 0.068 Uiso 1 1 calc R U . . .
H24F H 0.372287 0.277563 0.225684 0.068 Uiso 1 1 calc R U . . .
C22B C 0.3265(5) 0.3750(5) 0.3032(5) 0.056(2) Uani 1 1 d . . . . .
H22D H 0.374371 0.366489 0.339909 0.085 Uiso 1 1 calc R U . . .
H22E H 0.276031 0.337658 0.292112 0.085 Uiso 1 1 calc R U . . .
H22F H 0.326716 0.425080 0.325020 0.085 Uiso 1 1 calc R U . . .
C30B C 0.4245(5) 0.1445(4) -0.1060(5) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.413602 0.172926 -0.067814 0.078 Uiso 1 1 calc R U . . .
H30E H 0.479947 0.141760 -0.080542 0.078 Uiso 1 1 calc R U . . .
H30F H 0.384070 0.093982 -0.132150 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7065(4) 0.0848(4) 0.6143(5) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.4342(5) 0.0632(4) 0.1127(5) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.6811(4) -0.0551(4) 0.6367(5) 0.0415(19) Uani 1 1 d . . . . .
C29A C 0.9019(5) 0.7507(4) 0.4326(5) 0.055(2) Uani 1 1 d . . . . .
C28B C 0.6106(5) 0.3867(5) -0.2130(5) 0.055(2) Uani 1 1 d . . . . .
H28D H 0.572682 0.336278 -0.247217 0.083 Uiso 1 1 calc R U . . .
H28E H 0.649846 0.403188 -0.230282 0.083 Uiso 1 1 calc R U . . .
H28F H 0.579352 0.421030 -0.213877 0.083 Uiso 1 1 calc R U . . .
C18A C 0.8496(5) 0.1124(4) 0.3459(5) 0.065(3) Uani 1 1 d . . . . .
H18A H 0.901837 0.143735 0.353649 0.097 Uiso 1 1 calc R U . . .
H18B H 0.850647 0.061617 0.342120 0.097 Uiso 1 1 calc R U . . .
H18C H 0.841800 0.133148 0.389385 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6725(4) -0.1306(4) 0.6493(5) 0.051(2) Uani 1 1 d . . . . .
C31B C 0.3283(5) 0.1817(5) -0.2109(5) 0.062(2) Uani 1 1 d . . . . .
H31D H 0.291296 0.129729 -0.235257 0.093 Uiso 1 1 calc R U . . .
H31E H 0.323352 0.204261 -0.250402 0.093 Uiso 1 1 calc R U . . .
H31F H 0.313375 0.209641 -0.175874 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5949(5) -0.1925(4) 0.5830(5) 0.062(3) Uani 1 1 d . . . . .
H26G H 0.546364 -0.179192 0.577745 0.093 Uiso 1 1 calc R U . . .
H26H H 0.591270 -0.239548 0.593506 0.093 Uiso 1 1 calc R U . . .
H26I H 0.597393 -0.198363 0.535381 0.093 Uiso 1 1 calc R U . . .
C25A C 0.9405(7) 0.7139(7) 0.6829(6) 0.059(2) Uani 0.763(7) 1 d D U P A 1
C24A C 0.6743(5) 0.1981(5) 0.0419(5) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.716266 0.175241 0.044757 0.101 Uiso 1 1 calc R U . . .
H24B H 0.648865 0.205353 -0.007719 0.101 Uiso 1 1 calc R U . . .
H24C H 0.632080 0.165330 0.047373 0.101 Uiso 1 1 calc R U . . .
C22A C 0.6460(5) 0.3084(5) 0.1017(5) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.604420 0.274198 0.106605 0.100 Uiso 1 1 calc R U . . .
H22B H 0.620416 0.315255 0.051858 0.100 Uiso 1 1 calc R U . . .
H22C H 0.669656 0.356752 0.142740 0.100 Uiso 1 1 calc R U . . .
C42 C 0.7834(5) 0.4016(5) 0.7250(5) 0.062(3) Uani 1 1 d . . . . .
H42G H 0.794775 0.362389 0.746774 0.094 Uiso 1 1 calc R U . . .
H42H H 0.755288 0.427394 0.746988 0.094 Uiso 1 1 calc R U . . .
H42I H 0.835289 0.437440 0.736973 0.094 Uiso 1 1 calc R U . . .
C27 C 0.6673(5) -0.1241(5) 0.7230(5) 0.062(3) Uani 1 1 d . . . . .
H27G H 0.718247 -0.087322 0.766884 0.093 Uiso 1 1 calc R U . . .
H27H H 0.659849 -0.172770 0.730243 0.093 Uiso 1 1 calc R U . . .
H27I H 0.620586 -0.108164 0.719065 0.093 Uiso 1 1 calc R U . . .
C40A C 0.9386(5) 0.5506(5) 0.2138(5) 0.054(2) Uani 1 1 d . . . . .
C20B C 0.6830(5) 0.5688(5) 0.4438(4) 0.063(3) Uani 1 1 d . . . . .
H20D H 0.676285 0.521406 0.453559 0.095 Uiso 1 1 calc R U . . .
H20E H 0.725081 0.609387 0.491179 0.095 Uiso 1 1 calc R U . . .
H20F H 0.700013 0.566038 0.404560 0.095 Uiso 1 1 calc R U . . .
C26B C 0.7183(5) 0.4662(5) -0.0806(5) 0.062(2) Uani 1 1 d . . . . .
H26D H 0.687853 0.501165 -0.081164 0.094 Uiso 1 1 calc R U . . .
H26E H 0.755698 0.480625 -0.100374 0.094 Uiso 1 1 calc R U . . .
H26F H 0.750191 0.467515 -0.027908 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4865(6) 0.0883(5) 0.0770(5) 0.070(3) Uani 1 1 d . . . . .
H19G H 0.458202 0.058169 0.022453 0.105 Uiso 1 1 calc R U . . .
H19H H 0.539865 0.081630 0.102980 0.105 Uiso 1 1 calc R U . . .
H19I H 0.494861 0.141038 0.082581 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7586(4) 0.0792(4) 0.6864(5) 0.046(2) Uani 1 1 d . . . . .
C31A C 0.9690(5) 0.7599(5) 0.4098(5) 0.068(3) Uani 1 1 d . . . . .
H31A H 0.967830 0.710580 0.384317 0.102 Uiso 1 1 calc R U . . .
H31B H 1.022826 0.786566 0.455778 0.102 Uiso 1 1 calc R U . . .
H31C H 0.959501 0.788431 0.374735 0.102 Uiso 1 1 calc R U . . .
C23A C 0.7771(5) 0.3245(5) 0.0929(5) 0.071(3) Uani 1 1 d . . . . .
H23A H 0.806553 0.372961 0.134387 0.106 Uiso 1 1 calc R U . . .
H23B H 0.747727 0.332011 0.043985 0.106 Uiso 1 1 calc R U . . .
H23C H 0.816514 0.299931 0.090916 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7283(5) 0.3663(4) 0.6375(5) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.7440(5) 0.0087(4) 0.6932(5) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.779885 0.004021 0.740007 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6455(5) 0.3105(5) 0.6164(5) 0.074(3) Uani 1 1 d . . . . .
H43G H 0.612695 0.287036 0.560585 0.111 Uiso 1 1 calc R U . . .
H43H H 0.615744 0.336980 0.635455 0.111 Uiso 1 1 calc R U . . .
H43I H 0.655438 0.272098 0.639788 0.111 Uiso 1 1 calc R U . . .
C18B C 0.6123(5) 0.6629(5) 0.4124(5) 0.068(3) Uani 1 1 d . . . . .
H18D H 0.629921 0.667796 0.374578 0.102 Uiso 1 1 calc R U . . .
H18E H 0.654343 0.698820 0.462988 0.102 Uiso 1 1 calc R U . . .
H18F H 0.560282 0.672786 0.397769 0.102 Uiso 1 1 calc R U . . .
C32B C 0.4401(5) 0.1393(5) -0.2206(5) 0.064(3) Uani 1 1 d . . . . .
H32D H 0.498865 0.146057 -0.193886 0.097 Uiso 1 1 calc R U . . .
H32E H 0.427696 0.157070 -0.264271 0.097 Uiso 1 1 calc R U . . .
H32F H 0.407898 0.086291 -0.239088 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7926(6) 0.2065(5) 0.7749(5) 0.080(3) Uani 1 1 d . . . . .
H30G H 0.766035 0.223429 0.731754 0.120 Uiso 1 1 calc R U . . .
H30H H 0.836400 0.249291 0.819210 0.120 Uiso 1 1 calc R U . . .
H30I H 0.751788 0.183882 0.788168 0.120 Uiso 1 1 calc R U . . .
C40B C 0.1910(5) 0.2680(6) -0.0857(5) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.3555(5) 0.0855(5) 0.0822(5) 0.069(3) Uani 1 1 d . . . . .
H18G H 0.371162 0.139965 0.097763 0.103 Uiso 1 1 calc R U . . .
H18H H 0.321207 0.066629 0.103462 0.103 Uiso 1 1 calc R U . . .
H18I H 0.324487 0.063751 0.026140 0.103 Uiso 1 1 calc R U . . .
C27B C 0.7060(5) 0.3326(5) -0.1287(5) 0.066(3) Uani 1 1 d . . . . .
H27D H 0.732714 0.330579 -0.076795 0.099 Uiso 1 1 calc R U . . .
H27E H 0.747984 0.350310 -0.142692 0.099 Uiso 1 1 calc R U . . .
H27F H 0.668730 0.282629 -0.164945 0.099 Uiso 1 1 calc R U . . .
C32A C 0.8174(5) 0.7191(5) 0.3598(5) 0.074(3) Uani 1 1 d . . . . .
H32A H 0.811903 0.754501 0.331986 0.111 Uiso 1 1 calc R U . . .
H32B H 0.774027 0.711036 0.373991 0.111 Uiso 1 1 calc R U . . .
H32C H 0.812425 0.671463 0.327081 0.111 Uiso 1 1 calc R U . . .
C41A C 0.9786(5) 0.5112(5) 0.2688(6) 0.075(3) Uani 1 1 d . . . . .
H41A H 0.986506 0.536554 0.319451 0.112 Uiso 1 1 calc R U . . .
H41B H 1.032048 0.512702 0.272740 0.112 Uiso 1 1 calc R U . . .
H41C H 0.943056 0.459180 0.249527 0.112 Uiso 1 1 calc R U . . .
C28 C 0.7484(5) -0.1500(5) 0.6579(7) 0.078(3) Uani 1 1 d . . . . .
H28G H 0.745376 -0.165428 0.607653 0.117 Uiso 1 1 calc R U . . .
H28H H 0.751207 -0.190956 0.678523 0.117 Uiso 1 1 calc R U . . .
H28I H 0.797661 -0.106171 0.692914 0.117 Uiso 1 1 calc R U . . .
C41 C 0.7161(6) 0.4273(5) 0.6038(6) 0.085(3) Uani 1 1 d . . . . .
H41G H 0.769235 0.458805 0.613543 0.128 Uiso 1 1 calc R U . . .
H41H H 0.692531 0.457751 0.627518 0.128 Uiso 1 1 calc R U . . .
H41I H 0.678646 0.404964 0.548412 0.128 Uiso 1 1 calc R U . . .
C19B C 0.5708(5) 0.5771(6) 0.4730(5) 0.079(3) Uani 1 1 d . . . . .
H19D H 0.521207 0.591102 0.459349 0.118 Uiso 1 1 calc R U . . .
H19E H 0.614038 0.610354 0.524388 0.118 Uiso 1 1 calc R U . . .
H19F H 0.558197 0.525412 0.472205 0.118 Uiso 1 1 calc R U . . .
C31 C 0.8897(5) 0.1819(5) 0.7258(6) 0.086(3) Uani 1 1 d . . . . .
H31G H 0.908470 0.142751 0.706971 0.128 Uiso 1 1 calc R U . . .
H31H H 0.937142 0.222975 0.769026 0.128 Uiso 1 1 calc R U . . .
H31I H 0.861664 0.200547 0.684593 0.128 Uiso 1 1 calc R U . . .
C32 C 0.8757(6) 0.1293(5) 0.8227(6) 0.090(4) Uani 1 1 d . . . . .
H32G H 0.837432 0.107093 0.838774 0.135 Uiso 1 1 calc R U . . .
H32H H 0.918359 0.174577 0.864366 0.135 Uiso 1 1 calc R U . . .
H32I H 0.901258 0.093465 0.810163 0.135 Uiso 1 1 calc R U . . .
C20A C 0.7744(7) 0.0555(5) 0.2037(6) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.721928 0.044384 0.157632 0.123 Uiso 1 1 calc R U . . .
H20B H 0.778761 0.009290 0.214088 0.123 Uiso 1 1 calc R U . . .
H20C H 0.819844 0.077537 0.195508 0.123 Uiso 1 1 calc R U . . .
C30A C 0.9107(6) 0.8301(5) 0.4768(6) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.965002 0.853005 0.522745 0.121 Uiso 1 1 calc R U . . .
H30B H 0.867933 0.826922 0.491781 0.121 Uiso 1 1 calc R U . . .
H30C H 0.904738 0.860736 0.443772 0.121 Uiso 1 1 calc R U . . .
C19A C 0.6994(5) 0.0818(5) 0.2751(6) 0.079(3) Uani 1 1 d . . . . .
H19A H 0.703721 0.114292 0.321375 0.118 Uiso 1 1 calc R U . . .
H19B H 0.691301 0.030790 0.276399 0.118 Uiso 1 1 calc R U . . .
H19C H 0.652509 0.081845 0.229721 0.118 Uiso 1 1 calc R U . . .
C42A C 0.9916(5) 0.6325(5) 0.2453(6) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.964869 0.657899 0.210479 0.113 Uiso 1 1 calc R U . . .
H42B H 1.045649 0.636186 0.249740 0.113 Uiso 1 1 calc R U . . .
H42C H 0.998408 0.656082 0.295924 0.113 Uiso 1 1 calc R U . . .
C43A C 0.9274(6) 0.5163(6) 0.1344(6) 0.084(3) Uani 1 1 d . . . . .
H43A H 0.895644 0.462887 0.114050 0.127 Uiso 1 1 calc R U . . .
H43B H 0.981366 0.522828 0.137834 0.127 Uiso 1 1 calc R U . . .
H43C H 0.897869 0.541002 0.100279 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4077(7) -0.0217(5) 0.0894(6) 0.095(4) Uani 1 1 d . . . . .
H20G H 0.379169 -0.043809 0.033337 0.142 Uiso 1 1 calc R U . . .
H20H H 0.370656 -0.039139 0.108508 0.142 Uiso 1 1 calc R U . . .
H20I H 0.456357 -0.036687 0.111197 0.142 Uiso 1 1 calc R U . . .
C61 C 0.4275(6) -0.0658(6) 0.3044(6) 0.084(3) Uani 1 1 d . . . . .
H61G H 0.437672 -0.087134 0.262662 0.126 Uiso 1 1 calc R U . . .
H61H H 0.386741 -0.040968 0.286534 0.126 Uiso 1 1 calc R U . . .
H61I H 0.406663 -0.105688 0.320369 0.126 Uiso 1 1 calc R U . . .
C42B C 0.1209(6) 0.2597(7) -0.0671(8) 0.119(5) Uani 1 1 d . . . . .
H42D H 0.085709 0.207200 -0.089415 0.178 Uiso 1 1 calc R U . . .
H42E H 0.088244 0.290081 -0.088579 0.178 Uiso 1 1 calc R U . . .
H42F H 0.143519 0.276582 -0.011385 0.178 Uiso 1 1 calc R U . . .
C27A C 1.0148(6) 0.7002(7) 0.7382(6) 0.065(3) Uani 0.763(7) 1 d D U P A 1
H27A H 1.020238 0.714917 0.789482 0.097 Uiso 0.763(7) 1 calc R U P A 1
H27B H 1.064301 0.729851 0.739992 0.097 Uiso 0.763(7) 1 calc R U P A 1
H27C H 1.008033 0.647119 0.721117 0.097 Uiso 0.763(7) 1 calc R U P A 1
C41B C 0.2368(6) 0.3495(6) -0.0637(7) 0.101(4) Uani 1 1 d . . . . .
H41D H 0.261197 0.373857 -0.008311 0.152 Uiso 1 1 calc R U . . .
H41E H 0.198601 0.373269 -0.090874 0.152 Uiso 1 1 calc R U . . .
H41F H 0.280412 0.354348 -0.077668 0.152 Uiso 1 1 calc R U . . .
C43B C 0.1570(7) 0.2311(8) -0.1723(6) 0.145(6) Uani 1 1 d . . . . .
H43D H 0.202765 0.231511 -0.182669 0.217 Uiso 1 1 calc R U . . .
H43E H 0.125071 0.258840 -0.200089 0.217 Uiso 1 1 calc R U . . .
H43F H 0.121467 0.179417 -0.189232 0.217 Uiso 1 1 calc R U . . .
C26A C 0.8621(6) 0.6743(7) 0.6833(7) 0.070(3) Uani 0.763(7) 1 d D U P A 1
H26A H 0.855532 0.621296 0.674405 0.105 Uiso 0.763(7) 1 calc R U P A 1
H26B H 0.814383 0.679252 0.642569 0.105 Uiso 0.763(7) 1 calc R U P A 1
H26C H 0.866491 0.697087 0.732987 0.105 Uiso 0.763(7) 1 calc R U P A 1
C28A C 0.9537(8) 0.7976(6) 0.7060(7) 0.076(3) Uani 0.763(7) 1 d D U P A 1
H28A H 0.961847 0.815974 0.758008 0.114 Uiso 0.763(7) 1 calc R U P A 1
H28B H 0.905356 0.806322 0.670200 0.114 Uiso 0.763(7) 1 calc R U P A 1
H28C H 1.002379 0.824248 0.704523 0.114 Uiso 0.763(7) 1 calc R U P A 1
C3 C 1.0226(16) 0.7705(18) 0.7327(17) 0.068(4) Uani 0.237(7) 1 d D U P A 2
H3A H 1.065192 0.747096 0.747206 0.103 Uiso 0.237(7) 1 calc R U P A 2
H3B H 1.024910 0.800628 0.779008 0.103 Uiso 0.237(7) 1 calc R U P A 2
H3C H 1.031982 0.802597 0.704241 0.103 Uiso 0.237(7) 1 calc R U P A 2
C4 C 0.9391(16) 0.7107(15) 0.6830(11) 0.065(4) Uani 0.237(7) 1 d D U P A 2
C1C C 0.927(2) 0.6465(17) 0.7144(18) 0.070(4) Uani 0.237(7) 1 d D U P A 2
H1CA H 0.879140 0.603895 0.674271 0.105 Uiso 0.237(7) 1 calc R U P A 2
H1CB H 0.919117 0.663384 0.758449 0.105 Uiso 0.237(7) 1 calc R U P A 2
H1CC H 0.976309 0.631359 0.730425 0.105 Uiso 0.237(7) 1 calc R U P A 2
C1D C 0.8755(18) 0.7482(19) 0.6808(19) 0.066(4) Uani 0.237(7) 1 d D U P A 2
H1DA H 0.889072 0.795299 0.671522 0.098 Uiso 0.237(7) 1 calc R U P A 2
H1DB H 0.875815 0.758374 0.729946 0.098 Uiso 0.237(7) 1 calc R U P A 2
H1DC H 0.820701 0.715117 0.639524 0.098 Uiso 0.237(7) 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
Mo1B S40B 2.3550(19) . ?
Mo1B O1B 1.970(5) . ?
Mo1B O2B 1.965(5) . ?
Mo1B N10B 1.643(6) . ?
Mo1B C1B 2.177(6) . ?
Mo1A S40A 2.358(2) . ?
Mo1A O2A 1.980(5) . ?
Mo1A O1A 1.927(5) . ?
Mo1A N10A 1.657(5) . ?
Mo1A C1A 2.177(7) . ?
Mo1 S40 2.360(2) . ?
Mo1 O1 1.958(4) . ?
Mo1 O2 1.970(5) . ?
Mo1 N10 1.654(6) . ?
Mo1 C1 2.179(7) . ?
S40 C40 1.823(8) . ?
S40B C40B 1.853(10) . ?
S40A C40A 1.855(8) . ?
O1B C10B 1.357(8) . ?
O2B C16B 1.346(8) . ?
O2A C16A 1.334(8) . ?
O1 C10 1.356(8) . ?
O1A C10A 1.351(8) . ?
O2 C16 1.335(8) . ?
N1B N2B 1.327(7) . ?
N1B C1B 1.378(8) . ?
N1B C11B 1.426(8) . ?
N3B N2B 1.308(8) . ?
N3B C2B 1.381(8) . ?
N3B C61B 1.452(8) . ?
N1A N2A 1.342(7) . ?
N1A C1A 1.359(9) . ?
N1A C11A 1.429(9) . ?
N2A N3A 1.326(8) . ?
N3A C2A 1.351(9) . ?
N3A C61A 1.465(9) . ?
N1 N2 1.351(8) . ?
N1 C11 1.439(9) . ?
N1 C1 1.373(9) . ?
N3 N2 1.293(9) . ?
N3 C2 1.344(8) . ?
N3 C61 1.431(11) . ?
C2A C1A 1.377(9) . ?
C2A C5A 1.453(10) . ?
C1B C2B 1.390(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(10) . ?
C8 C7 1.412(9) . ?
C10 C5 1.402(9) . ?
C10 C9 1.386(9) . ?
C5 C2 1.453(9) . ?
C5 C6 1.402(10) . ?
C11B C12B 1.404(9) . ?
C11B C16B 1.392(9) . ?
C2 C1 1.379(10) . ?
C2B C5B 1.438(9) . ?
C21 C9 1.554(9) . ?
C21 C22 1.517(10) . ?
C21 C24 1.545(9) . ?
C21 C23 1.532(10) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.388(9) . ?
C6B C7B 1.390(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.398(10) . ?
C5A C6A 1.402(9) . ?
C5A C10A 1.407(10) . ?
C5B C10B 1.413(9) . ?
C10B C9B 1.388(9) . ?
C7 C6 1.385(10) . ?
C7 C17 1.517(11) . ?
C15B C16B 1.405(10) . ?
C15B C14B 1.381(9) . ?
C15B C29B 1.546(9) . ?
C11 C12 1.407(9) . ?
C11 C16 1.384(10) . ?
C9B C21B 1.548(9) . ?
C9B C8B 1.393(9) . ?
C6 H6 0.9500 . ?
C9A C8A 1.406(10) . ?
C9A C10A 1.414(10) . ?
C9A C21A 1.519(10) . ?
C7A C6A 1.396(10) . ?
C7A C8A 1.356(10) . ?
C7A C17A 1.540(9) . ?
C21B C23B 1.546(10) . ?
C21B C24B 1.544(10) . ?
C21B C22B 1.528(10) . ?
C11A C16A 1.413(10) . ?
C11A C12A 1.380(10) . ?
C16A C15A 1.420(10) . ?
C6A H6A 0.9500 . ?
C7B C8B 1.393(9) . ?
C7B C17B 1.520(9) . ?
C8B H8B 0.9500 . ?
C22 H22G 0.9800 . ?
C22 H22H 0.9800 . ?
C22 H22I 0.9800 . ?
C24 H24G 0.9800 . ?
C24 H24H 0.9800 . ?
C24 H24I 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C8A H8A 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C13B 1.371(9) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.387(11) . ?
C14A C15A 1.421(11) . ?
C13B C25B 1.519(9) . ?
C17A C18A 1.535(11) . ?
C17A C20A 1.524(12) . ?
C17A C19A 1.533(11) . ?
C23 H23G 0.9800 . ?
C23 H23H 0.9800 . ?
C23 H23I 0.9800 . ?
C17B C20B 1.550(10) . ?
C17B C18B 1.523(11) . ?
C17B C19B 1.526(11) . ?
C29B C30B 1.550(10) . ?
C29B C31B 1.547(11) . ?
C29B C32B 1.530(11) . ?
C25B C28B 1.526(10) . ?
C25B C26B 1.548(10) . ?
C25B C27B 1.532(11) . ?
C13A C12A 1.384(10) . ?
C13A C25A 1.536(12) . ?
C13A C4 1.538(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(10) . ?
C21A C24A 1.561(10) . ?
C21A C22A 1.552(11) . ?
C21A C23A 1.539(11) . ?
C15A C29A 1.515(11) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C29 C15 1.552(11) . ?
C29 C30 1.521(12) . ?
C29 C31 1.555(12) . ?
C29 C32 1.515(11) . ?
C12A H12A 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C16 C15 1.433(10) . ?
C17 C19 1.527(12) . ?
C17 C18 1.555(11) . ?
C17 C20 1.526(11) . ?
C13 C25 1.534(10) . ?
C13 C14 1.383(10) . ?
C29A C31A 1.527(12) . ?
C29A C32A 1.535(11) . ?
C29A C30A 1.551(11) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C25 C26 1.531(11) . ?
C25 C27 1.535(12) . ?
C25 C28 1.517(11) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C26 H26G 0.9800 . ?
C26 H26H 0.9800 . ?
C26 H26I 0.9800 . ?
C25A C27A 1.512(14) . ?
C25A C26A 1.535(14) . ?
C25A C28A 1.531(15) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C42 H42G 0.9800 . ?
C42 H42H 0.9800 . ?
C42 H42I 0.9800 . ?
C42 C40 1.538(11) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C40A C41A 1.524(11) . ?
C40A C42A 1.524(11) . ?
C40A C43A 1.520(12) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C19 H19G 0.9800 . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
C15 C14 1.392(10) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C40 C43 1.538(11) . ?
C40 C41 1.506(12) . ?
C14 H14 0.9500 . ?
C43 H43G 0.9800 . ?
C43 H43H 0.9800 . ?
C43 H43I 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C40B C42B 1.524(12) . ?
C40B C41B 1.507(13) . ?
C40B C43B 1.539(13) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C41 H41G 0.9800 . ?
C41 H41H 0.9800 . ?
C41 H41I 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C31 H31G 0.9800 . ?
C31 H31H 0.9800 . ?
C31 H31I 0.9800 . ?
C32 H32G 0.9800 . ?
C32 H32H 0.9800 . ?
C32 H32I 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C20 H20G 0.9800 . ?
C20 H20H 0.9800 . ?
C20 H20I 0.9800 . ?
C61 H61G 0.9800 . ?
C61 H61H 0.9800 . ?
C61 H61I 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.51(2) . ?
C4 C1C 1.54(2) . ?
C4 C1D 1.53(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 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
O1B Mo1B S40B 99.03(13) . . ?
O1B Mo1B C1B 77.6(2) . . ?
O2B Mo1B S40B 95.20(14) . . ?
O2B Mo1B O1B 146.18(19) . . ?
O2B Mo1B C1B 78.7(2) . . ?
N10B Mo1B S40B 100.4(2) . . ?
N10B Mo1B O1B 104.2(3) . . ?
N10B Mo1B O2B 103.1(3) . . ?
N10B Mo1B C1B 99.1(2) . . ?
C1B Mo1B S40B 160.43(17) . . ?
O2A Mo1A S40A 96.73(15) . . ?
O2A Mo1A C1A 78.2(2) . . ?
O1A Mo1A S40A 97.66(16) . . ?
O1A Mo1A O2A 148.0(2) . . ?
O1A Mo1A C1A 76.9(2) . . ?
N10A Mo1A S40A 101.2(2) . . ?
N10A Mo1A O2A 101.6(3) . . ?
N10A Mo1A O1A 103.4(2) . . ?
N10A Mo1A C1A 103.4(3) . . ?
C1A Mo1A S40A 155.46(18) . . ?
O1 Mo1 S40 98.43(14) . . ?
O1 Mo1 O2 141.53(19) . . ?
O1 Mo1 C1 77.5(2) . . ?
O2 Mo1 S40 98.48(15) . . ?
O2 Mo1 C1 78.1(2) . . ?
N10 Mo1 S40 96.7(2) . . ?
N10 Mo1 O1 106.1(3) . . ?
N10 Mo1 O2 105.9(3) . . ?
N10 Mo1 C1 96.7(3) . . ?
C1 Mo1 S40 166.6(2) . . ?
C40 S40 Mo1 112.2(3) . . ?
C40B S40B Mo1B 105.6(3) . . ?
C40A S40A Mo1A 106.1(3) . . ?
C10B O1B Mo1B 135.5(4) . . ?
C16B O2B Mo1B 138.5(4) . . ?
C16A O2A Mo1A 134.5(4) . . ?
C10 O1 Mo1 135.5(4) . . ?
C10A O1A Mo1A 147.1(5) . . ?
C16 O2 Mo1 139.9(5) . . ?
N2B N1B C1B 114.0(6) . . ?
N2B N1B C11B 119.6(5) . . ?
C1B N1B C11B 126.0(5) . . ?
N2B N3B C2B 113.4(5) . . ?
N2B N3B C61B 116.6(5) . . ?
C2B N3B C61B 130.0(6) . . ?
N2A N1A C1A 113.5(6) . . ?
N2A N1A C11A 118.5(6) . . ?
C1A N1A C11A 127.9(6) . . ?
N3A N2A N1A 103.3(5) . . ?
N3B N2B N1B 103.9(5) . . ?
N2A N3A C2A 112.7(6) . . ?
N2A N3A C61A 114.1(6) . . ?
C2A N3A C61A 133.1(6) . . ?
N2 N1 C11 122.1(6) . . ?
N2 N1 C1 111.0(6) . . ?
C1 N1 C11 126.8(6) . . ?
N2 N3 C2 112.6(6) . . ?
N2 N3 C61 112.6(7) . . ?
C2 N3 C61 134.5(8) . . ?
N3 N2 N1 105.5(6) . . ?
N3A C2A C1A 106.6(6) . . ?
N3A C2A C5A 126.0(6) . . ?
C1A C2A C5A 127.2(7) . . ?
N1B C1B Mo1B 128.3(5) . . ?
N1B C1B C2B 103.6(5) . . ?
C2B C1B Mo1B 127.5(5) . . ?
C9 C8 H8 117.8 . . ?
C9 C8 C7 124.5(7) . . ?
C7 C8 H8 117.8 . . ?
O1 C10 C5 119.9(6) . . ?
O1 C10 C9 119.8(6) . . ?
C9 C10 C5 120.2(7) . . ?
C10 C5 C2 118.2(6) . . ?
C10 C5 C6 120.2(7) . . ?
C6 C5 C2 121.6(6) . . ?
N1A C1A Mo1A 126.1(5) . . ?
N1A C1A C2A 104.0(6) . . ?
C2A C1A Mo1A 130.0(5) . . ?
C12B C11B N1B 119.2(6) . . ?
C16B C11B N1B 119.1(6) . . ?
C16B C11B C12B 121.5(7) . . ?
N3 C2 C5 127.5(7) . . ?
N3 C2 C1 106.9(6) . . ?
C1 C2 C5 125.6(6) . . ?
N3B C2B C1B 105.1(6) . . ?
N3B C2B C5B 129.2(6) . . ?
C1B C2B C5B 125.5(6) . . ?
C22 C21 C9 113.0(6) . . ?
C22 C21 C24 106.8(5) . . ?
C22 C21 C23 109.9(6) . . ?
C24 C21 C9 109.7(6) . . ?
C23 C21 C9 108.4(5) . . ?
C23 C21 C24 109.1(6) . . ?
C5B C6B H6B 119.3 . . ?
C5B C6B C7B 121.4(6) . . ?
C7B C6B H6B 119.3 . . ?
C8 C9 C21 119.4(6) . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 C21 123.0(6) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B C11B 119.4(6) . . ?
C13B C12B H12B 120.3 . . ?
C6A C5A C2A 125.7(7) . . ?
C6A C5A C10A 116.8(7) . . ?
C10A C5A C2A 117.4(6) . . ?
C6B C5B C2B 122.7(6) . . ?
C6B C5B C10B 119.5(7) . . ?
C10B C5B C2B 117.8(6) . . ?
O1B C10B C5B 119.2(6) . . ?
O1B C10B C9B 120.2(6) . . ?
C9B C10B C5B 120.7(6) . . ?
C8 C7 C17 120.9(7) . . ?
C6 C7 C8 116.0(7) . . ?
C6 C7 C17 123.1(7) . . ?
C16B C15B C29B 120.9(6) . . ?
C14B C15B C16B 118.3(6) . . ?
C14B C15B C29B 120.8(7) . . ?
C12 C11 N1 119.2(7) . . ?
C16 C11 N1 118.4(6) . . ?
C16 C11 C12 122.4(7) . . ?
C10B C9B C21B 122.0(6) . . ?
C10B C9B C8B 117.4(6) . . ?
C8B C9B C21B 120.5(6) . . ?
O2B C16B C11B 120.5(7) . . ?
O2B C16B C15B 120.9(6) . . ?
C11B C16B C15B 118.6(7) . . ?
N1 C1 Mo1 128.6(6) . . ?
N1 C1 C2 104.1(6) . . ?
C2 C1 Mo1 127.3(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(7) . . ?
C7 C6 H6 119.3 . . ?
C8A C9A C10A 116.7(7) . . ?
C8A C9A C21A 122.3(7) . . ?
C10A C9A C21A 121.0(6) . . ?
C6A C7A C17A 120.3(7) . . ?
C8A C7A C6A 118.3(7) . . ?
C8A C7A C17A 121.2(7) . . ?
C23B C21B C9B 107.7(6) . . ?
C24B C21B C9B 111.2(6) . . ?
C24B C21B C23B 110.3(6) . . ?
C22B C21B C9B 111.3(6) . . ?
C22B C21B C23B 108.0(6) . . ?
C22B C21B C24B 108.2(6) . . ?
C16A C11A N1A 117.6(7) . . ?
C12A C11A N1A 119.8(7) . . ?
C12A C11A C16A 122.5(7) . . ?
O2A C16A C11A 120.1(7) . . ?
O2A C16A C15A 121.3(7) . . ?
C11A C16A C15A 118.6(7) . . ?
C5A C6A H6A 118.7 . . ?
C7A C6A C5A 122.6(7) . . ?
C7A C6A H6A 118.7 . . ?
C6B C7B C8B 117.2(6) . . ?
C6B C7B C17B 119.1(6) . . ?
C8B C7B C17B 123.7(7) . . ?
C9B C8B C7B 123.8(7) . . ?
C9B C8B H8B 118.1 . . ?
C7B C8B H8B 118.1 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
C21 C24 H24G 109.5 . . ?
C21 C24 H24H 109.5 . . ?
C21 C24 H24I 109.5 . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
N3B C61B H61D 109.5 . . ?
N3B C61B H61E 109.5 . . ?
N3B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C9A C8A H8A 118.3 . . ?
C7A C8A C9A 123.4(7) . . ?
C7A C8A H8A 118.3 . . ?
C15B C14B H14B 118.0 . . ?
C13B C14B C15B 124.1(7) . . ?
C13B C14B H14B 118.0 . . ?
O1A C10A C5A 119.5(6) . . ?
O1A C10A C9A 118.3(7) . . ?
C5A C10A C9A 122.2(7) . . ?
N3A C61A H61A 109.5 . . ?
N3A C61A H61B 109.5 . . ?
N3A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C13A C14A H14A 118.3 . . ?
C13A C14A C15A 123.4(7) . . ?
C15A C14A H14A 118.3 . . ?
C12B C13B C25B 121.7(6) . . ?
C14B C13B C12B 117.9(6) . . ?
C14B C13B C25B 120.4(7) . . ?
C18A C17A C7A 111.8(6) . . ?
C20A C17A C7A 111.6(7) . . ?
C20A C17A C18A 108.9(7) . . ?
C20A C17A C19A 109.0(7) . . ?
C19A C17A C7A 108.6(6) . . ?
C19A C17A C18A 106.7(7) . . ?
C21 C23 H23G 109.5 . . ?
C21 C23 H23H 109.5 . . ?
C21 C23 H23I 109.5 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 109.5 . . ?
C7B C17B C20B 108.4(6) . . ?
C7B C17B C18B 109.8(6) . . ?
C7B C17B C19B 112.3(6) . . ?
C18B C17B C20B 110.5(6) . . ?
C18B C17B C19B 108.5(7) . . ?
C19B C17B C20B 107.3(7) . . ?
C15B C29B C30B 110.3(6) . . ?
C15B C29B C31B 110.2(6) . . ?
C31B C29B C30B 109.3(6) . . ?
C32B C29B C15B 111.4(6) . . ?
C32B C29B C30B 106.7(7) . . ?
C32B C29B C31B 108.9(7) . . ?
C13B C25B C28B 107.9(6) . . ?
C13B C25B C26B 112.1(6) . . ?
C13B C25B C27B 110.4(6) . . ?
C28B C25B C26B 107.4(6) . . ?
C28B C25B C27B 110.5(7) . . ?
C27B C25B C26B 108.5(6) . . ?
C14A C13A C25A 119.8(8) . . ?
C14A C13A C4 122.1(12) . . ?
C12A C13A C14A 118.8(8) . . ?
C12A C13A C25A 121.3(9) . . ?
C12A C13A C4 119.1(13) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C9A C21A C24A 111.6(6) . . ?
C9A C21A C22A 108.9(7) . . ?
C9A C21A C23A 112.0(6) . . ?
C22A C21A C24A 107.5(6) . . ?
C23A C21A C24A 106.3(7) . . ?
C23A C21A C22A 110.4(7) . . ?
C16A C15A C14A 116.8(7) . . ?
C16A C15A C29A 121.2(8) . . ?
C14A C15A C29A 122.0(7) . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C15 C29 C31 109.3(7) . . ?
C30 C29 C15 109.1(7) . . ?
C30 C29 C31 110.6(8) . . ?
C32 C29 C15 110.8(7) . . ?
C32 C29 C30 107.9(8) . . ?
C32 C29 C31 109.1(8) . . ?
C11A C12A C13A 119.8(7) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O2 C16 C11 121.6(7) . . ?
O2 C16 C15 120.4(7) . . ?
C11 C16 C15 118.0(7) . . ?
C7 C17 C19 110.3(7) . . ?
C7 C17 C18 107.9(7) . . ?
C7 C17 C20 111.7(7) . . ?
C19 C17 C18 110.5(7) . . ?
C20 C17 C19 108.3(8) . . ?
C20 C17 C18 108.2(7) . . ?
C12 C13 C25 121.9(7) . . ?
C12 C13 C14 117.7(7) . . ?
C14 C13 C25 120.3(7) . . ?
C15A C29A C31A 111.7(7) . . ?
C15A C29A C32A 110.5(6) . . ?
C15A C29A C30A 111.5(8) . . ?
C31A C29A C32A 109.1(8) . . ?
C31A C29A C30A 106.7(7) . . ?
C32A C29A C30A 107.1(7) . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13 C25 C27 109.3(7) . . ?
C26 C25 C13 111.9(7) . . ?
C26 C25 C27 108.0(6) . . ?
C28 C25 C13 108.0(6) . . ?
C28 C25 C26 110.2(8) . . ?
C28 C25 C27 109.3(7) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C27A C25A C13A 108.7(8) . . ?
C27A C25A C26A 111.7(11) . . ?
C27A C25A C28A 109.6(10) . . ?
C26A C25A C13A 107.0(8) . . ?
C28A C25A C13A 112.2(9) . . ?
C28A C25A C26A 107.7(10) . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H42G C42 H42H 109.5 . . ?
H42G C42 H42I 109.5 . . ?
H42H C42 H42I 109.5 . . ?
C40 C42 H42G 109.5 . . ?
C40 C42 H42H 109.5 . . ?
C40 C42 H42I 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C41A C40A S40A 111.9(6) . . ?
C42A C40A S40A 108.1(6) . . ?
C42A C40A C41A 109.7(7) . . ?
C43A C40A S40A 106.2(6) . . ?
C43A C40A C41A 112.6(8) . . ?
C43A C40A C42A 108.1(7) . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C17 C19 H19G 109.5 . . ?
C17 C19 H19H 109.5 . . ?
C17 C19 H19I 109.5 . . ?
H19G C19 H19H 109.5 . . ?
H19G C19 H19I 109.5 . . ?
H19H C19 H19I 109.5 . . ?
C16 C15 C29 120.6(7) . . ?
C14 C15 C29 122.4(7) . . ?
C14 C15 C16 117.0(7) . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C42 C40 S40 107.6(6) . . ?
C42 C40 C43 111.0(7) . . ?
C43 C40 S40 110.2(6) . . ?
C41 C40 S40 107.3(6) . . ?
C41 C40 C42 109.2(7) . . ?
C41 C40 C43 111.3(8) . . ?
C13 C14 C15 124.7(8) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C40 C43 H43G 109.5 . . ?
C40 C43 H43H 109.5 . . ?
C40 C43 H43I 109.5 . . ?
H43G C43 H43H 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C29 C30 H30G 109.5 . . ?
C29 C30 H30H 109.5 . . ?
C29 C30 H30I 109.5 . . ?
H30G C30 H30H 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C42B C40B S40B 106.6(7) . . ?
C42B C40B C43B 110.3(9) . . ?
C41B C40B S40B 112.1(6) . . ?
C41B C40B C42B 109.9(9) . . ?
C41B C40B C43B 107.9(10) . . ?
C43B C40B S40B 110.1(7) . . ?
C17 C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
C17 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C25 C28 H28G 109.5 . . ?
C25 C28 H28H 109.5 . . ?
C25 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C40 C41 H41G 109.5 . . ?
C40 C41 H41H 109.5 . . ?
C40 C41 H41I 109.5 . . ?
H41G C41 H41H 109.5 . . ?
H41G C41 H41I 109.5 . . ?
H41H C41 H41I 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C29 C31 H31G 109.5 . . ?
C29 C31 H31H 109.5 . . ?
C29 C31 H31I 109.5 . . ?
H31G C31 H31H 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.5 . . ?
C29 C32 H32G 109.5 . . ?
C29 C32 H32H 109.5 . . ?
C29 C32 H32I 109.5 . . ?
H32G C32 H32H 109.5 . . ?
H32G C32 H32I 109.5 . . ?
H32H C32 H32I 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40A C43A H43A 109.5 . . ?
C40A C43A H43B 109.5 . . ?
C40A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C17 C20 H20G 109.5 . . ?
C17 C20 H20H 109.5 . . ?
C17 C20 H20I 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.5 . . ?
N3 C61 H61G 109.5 . . ?
N3 C61 H61H 109.5 . . ?
N3 C61 H61I 109.5 . . ?
H61G C61 H61H 109.5 . . ?
H61G C61 H61I 109.5 . . ?
H61H C61 H61I 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C43B H43D 109.5 . . ?
C40B C43B H43E 109.5 . . ?
C40B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C13A C4 C1C 111.2(19) . . ?
C3 C4 C13A 108.5(18) . . ?
C3 C4 C1C 113(2) . . ?
C3 C4 C1D 107(2) . . ?
C1D C4 C13A 108.9(19) . . ?
C1D C4 C1C 108(2) . . ?
C4 C1C H1CA 109.5 . . ?
C4 C1C H1CB 109.5 . . ?
C4 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C4 C1D H1DA 109.5 . . ?
C4 C1D H1DB 109.5 . . ?
C4 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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
Mo1B S40B C40B C42B -127.8(7) . . . . ?
Mo1B S40B C40B C41B -7.5(8) . . . . ?
Mo1B S40B C40B C43B 112.5(8) . . . . ?
Mo1B O1B C10B C5B 47.6(9) . . . . ?
Mo1B O1B C10B C9B -133.5(6) . . . . ?
Mo1B O2B C16B C11B -40.3(10) . . . . ?
Mo1B O2B C16B C15B 141.9(6) . . . . ?
Mo1B C1B C2B N3B -171.0(4) . . . . ?
Mo1B C1B C2B C5B 13.8(10) . . . . ?
Mo1A S40A C40A C41A 11.4(7) . . . . ?
Mo1A S40A C40A C42A -109.5(6) . . . . ?
Mo1A S40A C40A C43A 134.7(6) . . . . ?
Mo1A O2A C16A C11A 44.6(9) . . . . ?
Mo1A O2A C16A C15A -136.7(6) . . . . ?
Mo1A O1A C10A C5A -22.2(12) . . . . ?
Mo1A O1A C10A C9A 158.3(6) . . . . ?
Mo1 S40 C40 C42 127.1(5) . . . . ?
Mo1 S40 C40 C43 5.9(7) . . . . ?
Mo1 S40 C40 C41 -115.5(6) . . . . ?
Mo1 O1 C10 C5 43.7(9) . . . . ?
Mo1 O1 C10 C9 -139.1(6) . . . . ?
Mo1 O2 C16 C11 -34.3(11) . . . . ?
Mo1 O2 C16 C15 148.4(6) . . . . ?
O1B C10B C9B C21B 2.4(10) . . . . ?
O1B C10B C9B C8B -179.3(6) . . . . ?
O2A C16A C15A C14A -175.9(6) . . . . ?
O2A C16A C15A C29A 5.0(10) . . . . ?
O1 C10 C5 C2 1.3(10) . . . . ?
O1 C10 C5 C6 -177.9(6) . . . . ?
O1 C10 C9 C8 179.8(6) . . . . ?
O1 C10 C9 C21 -2.3(10) . . . . ?
O2 C16 C15 C29 -2.3(11) . . . . ?
O2 C16 C15 C14 179.1(7) . . . . ?
N1B C1B C2B N3B 0.7(7) . . . . ?
N1B C1B C2B C5B -174.5(6) . . . . ?
N1B C11B C12B C13B 175.6(6) . . . . ?
N1B C11B C16B O2B 10.8(9) . . . . ?
N1B C11B C16B C15B -171.3(6) . . . . ?
N3B C2B C5B C6B -19.7(11) . . . . ?
N3B C2B C5B C10B 161.7(6) . . . . ?
N1A N2A N3A C2A 1.0(7) . . . . ?
N1A N2A N3A C61A -175.8(5) . . . . ?
N1A C11A C16A O2A -1.4(9) . . . . ?
N1A C11A C16A C15A 179.9(6) . . . . ?
N1A C11A C12A C13A 179.3(6) . . . . ?
N2A N1A C1A Mo1A -179.6(4) . . . . ?
N2A N1A C1A C2A 0.0(7) . . . . ?
N2A N1A C11A C16A 165.1(5) . . . . ?
N2A N1A C11A C12A -11.3(8) . . . . ?
N2A N3A C2A C1A -1.1(7) . . . . ?
N2A N3A C2A C5A -176.4(6) . . . . ?
N2B N1B C1B Mo1B 171.9(4) . . . . ?
N2B N1B C1B C2B 0.3(7) . . . . ?
N2B N1B C11B C12B 10.0(9) . . . . ?
N2B N1B C11B C16B -174.8(6) . . . . ?
N2B N3B C2B C1B -1.6(7) . . . . ?
N2B N3B C2B C5B 173.4(6) . . . . ?
N3A C2A C1A Mo1A -179.8(4) . . . . ?
N3A C2A C1A N1A 0.6(7) . . . . ?
N3A C2A C5A C6A 0.8(11) . . . . ?
N3A C2A C5A C10A 176.4(6) . . . . ?
N1 C11 C12 C13 176.1(7) . . . . ?
N1 C11 C16 O2 5.8(11) . . . . ?
N1 C11 C16 C15 -176.9(7) . . . . ?
N3 C2 C1 Mo1 -178.0(5) . . . . ?
N3 C2 C1 N1 1.4(8) . . . . ?
N2 N1 C11 C12 9.3(10) . . . . ?
N2 N1 C11 C16 -173.8(7) . . . . ?
N2 N1 C1 Mo1 177.6(5) . . . . ?
N2 N1 C1 C2 -1.7(8) . . . . ?
N2 N3 C2 C5 179.9(7) . . . . ?
N2 N3 C2 C1 -0.6(9) . . . . ?
C2A C5A C6A C7A 174.4(7) . . . . ?
C2A C5A C10A O1A 7.7(9) . . . . ?
C2A C5A C10A C9A -172.9(6) . . . . ?
C1B N1B N2B N3B -1.2(7) . . . . ?
C1B N1B C11B C12B -161.9(6) . . . . ?
C1B N1B C11B C16B 13.3(10) . . . . ?
C1B C2B C5B C6B 154.4(7) . . . . ?
C1B C2B C5B C10B -24.3(10) . . . . ?
C8 C7 C6 C5 -1.3(11) . . . . ?
C8 C7 C17 C19 56.3(10) . . . . ?
C8 C7 C17 C18 -64.4(9) . . . . ?
C8 C7 C17 C20 176.8(8) . . . . ?
C10 C5 C2 N3 160.2(7) . . . . ?
C10 C5 C2 C1 -19.3(10) . . . . ?
C10 C5 C6 C7 -2.6(11) . . . . ?
C5 C10 C9 C8 -3.0(10) . . . . ?
C5 C10 C9 C21 174.9(6) . . . . ?
C5 C2 C1 Mo1 1.6(11) . . . . ?
C5 C2 C1 N1 -179.1(6) . . . . ?
C1A N1A N2A N3A -0.6(7) . . . . ?
C1A N1A C11A C16A -19.8(9) . . . . ?
C1A N1A C11A C12A 163.9(6) . . . . ?
C1A C2A C5A C6A -173.5(7) . . . . ?
C1A C2A C5A C10A 2.1(10) . . . . ?
C11B N1B N2B N3B -174.0(5) . . . . ?
C11B N1B C1B Mo1B -15.8(9) . . . . ?
C11B N1B C1B C2B 172.5(6) . . . . ?
C11B C12B C13B C14B -3.8(10) . . . . ?
C11B C12B C13B C25B 177.1(6) . . . . ?
C2 N3 N2 N1 -0.5(8) . . . . ?
C2 C5 C6 C7 178.2(7) . . . . ?
C2B N3B N2B N1B 1.7(7) . . . . ?
C2B C5B C10B O1B -1.7(9) . . . . ?
C2B C5B C10B C9B 179.5(6) . . . . ?
C6B C5B C10B O1B 179.6(6) . . . . ?
C6B C5B C10B C9B 0.7(10) . . . . ?
C6B C7B C8B C9B 0.8(11) . . . . ?
C6B C7B C17B C20B -60.8(9) . . . . ?
C6B C7B C17B C18B 60.0(9) . . . . ?
C6B C7B C17B C19B -179.2(7) . . . . ?
C9 C8 C7 C6 3.2(11) . . . . ?
C9 C8 C7 C17 -178.5(7) . . . . ?
C9 C10 C5 C2 -175.9(6) . . . . ?
C9 C10 C5 C6 4.8(10) . . . . ?
C12B C11B C16B O2B -174.1(6) . . . . ?
C12B C11B C16B C15B 3.8(10) . . . . ?
C12B C13B C25B C28B -116.2(7) . . . . ?
C12B C13B C25B C26B 2.0(10) . . . . ?
C12B C13B C25B C27B 123.0(8) . . . . ?
C5A C2A C1A Mo1A -4.6(10) . . . . ?
C5A C2A C1A N1A 175.9(6) . . . . ?
C5B C6B C7B C8B -0.4(10) . . . . ?
C5B C6B C7B C17B -179.8(6) . . . . ?
C5B C10B C9B C21B -178.7(6) . . . . ?
C5B C10B C9B C8B -0.4(10) . . . . ?
C10B C9B C21B C23B -67.9(9) . . . . ?
C10B C9B C21B C24B 53.1(9) . . . . ?
C10B C9B C21B C22B 173.9(7) . . . . ?
C10B C9B C8B C7B -0.4(10) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C7 C8 C9 C21 -179.0(6) . . . . ?
C15B C14B C13B C12B 2.9(11) . . . . ?
C15B C14B C13B C25B -178.0(7) . . . . ?
C11 N1 N2 N3 -174.5(7) . . . . ?
C11 N1 C1 Mo1 -6.7(11) . . . . ?
C11 N1 C1 C2 174.0(7) . . . . ?
C11 C12 C13 C25 -176.0(7) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C11 C16 C15 C29 -179.7(7) . . . . ?
C11 C16 C15 C14 1.7(11) . . . . ?
C16B C11B C12B C13B 0.5(10) . . . . ?
C16B C15B C14B C13B 1.4(11) . . . . ?
C16B C15B C29B C30B -56.4(9) . . . . ?
C16B C15B C29B C31B 64.3(9) . . . . ?
C16B C15B C29B C32B -174.7(7) . . . . ?
C1 N1 N2 N3 1.4(8) . . . . ?
C1 N1 C11 C12 -166.0(7) . . . . ?
C1 N1 C11 C16 10.9(11) . . . . ?
C6 C5 C2 N3 -20.6(11) . . . . ?
C6 C5 C2 C1 159.9(7) . . . . ?
C6 C7 C17 C19 -125.5(8) . . . . ?
C6 C7 C17 C18 113.8(8) . . . . ?
C6 C7 C17 C20 -5.0(12) . . . . ?
C21B C9B C8B C7B 178.0(7) . . . . ?
C11A N1A N2A N3A 175.2(5) . . . . ?
C11A N1A C1A Mo1A 5.1(9) . . . . ?
C11A N1A C1A C2A -175.3(6) . . . . ?
C11A C16A C15A C14A 2.8(9) . . . . ?
C11A C16A C15A C29A -176.3(6) . . . . ?
C16A C11A C12A C13A 3.1(10) . . . . ?
C16A C15A C29A C31A -62.1(9) . . . . ?
C16A C15A C29A C32A 59.6(10) . . . . ?
C16A C15A C29A C30A 178.6(7) . . . . ?
C6A C5A C10A O1A -176.3(6) . . . . ?
C6A C5A C10A C9A 3.1(10) . . . . ?
C6A C7A C8A C9A 1.1(11) . . . . ?
C6A C7A C17A C18A -30.8(10) . . . . ?
C6A C7A C17A C20A -153.0(7) . . . . ?
C6A C7A C17A C19A 86.8(9) . . . . ?
C7B C6B C5B C2B -179.0(7) . . . . ?
C7B C6B C5B C10B -0.3(10) . . . . ?
C8B C9B C21B C23B 113.8(7) . . . . ?
C8B C9B C21B C24B -125.2(7) . . . . ?
C8B C9B C21B C22B -4.4(9) . . . . ?
C8B C7B C17B C20B 119.8(8) . . . . ?
C8B C7B C17B C18B -119.4(8) . . . . ?
C8B C7B C17B C19B 1.5(11) . . . . ?
C22 C21 C9 C8 -8.5(9) . . . . ?
C22 C21 C9 C10 173.6(6) . . . . ?
C24 C21 C9 C8 -127.5(7) . . . . ?
C24 C21 C9 C10 54.6(9) . . . . ?
C61B N3B N2B N1B -177.5(5) . . . . ?
C61B N3B C2B C1B 177.5(6) . . . . ?
C61B N3B C2B C5B -7.5(11) . . . . ?
C8A C9A C10A O1A 176.6(6) . . . . ?
C8A C9A C10A C5A -2.9(10) . . . . ?
C8A C9A C21A C24A -1.9(10) . . . . ?
C8A C9A C21A C22A 116.6(7) . . . . ?
C8A C9A C21A C23A -121.0(8) . . . . ?
C8A C7A C6A C5A -0.8(11) . . . . ?
C8A C7A C17A C18A 153.9(7) . . . . ?
C8A C7A C17A C20A 31.6(10) . . . . ?
C8A C7A C17A C19A -88.6(9) . . . . ?
C14B C15B C16B O2B 173.2(6) . . . . ?
C14B C15B C16B C11B -4.7(10) . . . . ?
C14B C15B C29B C30B 121.6(7) . . . . ?
C14B C15B C29B C31B -117.7(8) . . . . ?
C14B C15B C29B C32B 3.3(10) . . . . ?
C14B C13B C25B C28B 64.8(9) . . . . ?
C14B C13B C25B C26B -177.1(7) . . . . ?
C14B C13B C25B C27B -56.1(9) . . . . ?
C10A C5A C6A C7A -1.2(10) . . . . ?
C10A C9A C8A C7A 0.7(11) . . . . ?
C10A C9A C21A C24A 179.5(7) . . . . ?
C10A C9A C21A C22A -62.0(9) . . . . ?
C10A C9A C21A C23A 60.5(10) . . . . ?
C61A N3A C2A C1A 175.0(7) . . . . ?
C61A N3A C2A C5A -0.3(11) . . . . ?
C14A C13A C12A C11A -1.3(10) . . . . ?
C14A C13A C25A C27A -124.9(9) . . . . ?
C14A C13A C25A C26A 114.4(10) . . . . ?
C14A C13A C25A C28A -3.4(12) . . . . ?
C14A C13A C4 C3 -64(2) . . . . ?
C14A C13A C4 C1C 170.9(17) . . . . ?
C14A C13A C4 C1D 52(2) . . . . ?
C14A C15A C29A C31A 118.9(8) . . . . ?
C14A C15A C29A C32A -119.4(8) . . . . ?
C14A C15A C29A C30A -0.4(10) . . . . ?
C17A C7A C6A C5A -176.3(6) . . . . ?
C17A C7A C8A C9A 176.5(6) . . . . ?
C23 C21 C9 C8 113.5(7) . . . . ?
C23 C21 C9 C10 -64.4(8) . . . . ?
C17B C7B C8B C9B -179.9(7) . . . . ?
C29B C15B C16B O2B -8.8(10) . . . . ?
C29B C15B C16B C11B 173.3(6) . . . . ?
C29B C15B C14B C13B -176.6(7) . . . . ?
C13A C14A C15A C16A -1.2(10) . . . . ?
C13A C14A C15A C29A 177.9(7) . . . . ?
C12 C11 C16 O2 -177.4(7) . . . . ?
C12 C11 C16 C15 -0.1(11) . . . . ?
C12 C13 C25 C26 -9.4(11) . . . . ?
C12 C13 C25 C27 -129.0(8) . . . . ?
C12 C13 C25 C28 112.1(9) . . . . ?
C12 C13 C14 C15 2.1(12) . . . . ?
C21A C9A C8A C7A -178.0(7) . . . . ?
C21A C9A C10A O1A -4.7(10) . . . . ?
C21A C9A C10A C5A 175.8(6) . . . . ?
C15A C14A C13A C12A 0.4(11) . . . . ?
C15A C14A C13A C25A -179.5(7) . . . . ?
C15A C14A C13A C4 -178.5(13) . . . . ?
C29 C15 C14 C13 178.6(7) . . . . ?
C12A C11A C16A O2A 174.9(6) . . . . ?
C12A C11A C16A C15A -3.8(10) . . . . ?
C12A C13A C25A C27A 55.2(12) . . . . ?
C12A C13A C25A C26A -65.5(11) . . . . ?
C12A C13A C25A C28A 176.7(8) . . . . ?
C12A C13A C4 C3 116.9(19) . . . . ?
C12A C13A C4 C1C -8(2) . . . . ?
C12A C13A C4 C1D -127.2(18) . . . . ?
C16 C11 C12 C13 -0.7(11) . . . . ?
C16 C15 C14 C13 -2.8(12) . . . . ?
C17 C7 C6 C5 -179.5(7) . . . . ?
C25 C13 C14 C15 177.9(7) . . . . ?
C25A C13A C12A C11A 178.6(7) . . . . ?
C14 C13 C25 C26 174.9(7) . . . . ?
C14 C13 C25 C27 55.3(9) . . . . ?
C14 C13 C25 C28 -63.6(10) . . . . ?
C30 C29 C15 C16 61.5(10) . . . . ?
C30 C29 C15 C14 -120.0(8) . . . . ?
C31 C29 C15 C16 -59.5(10) . . . . ?
C31 C29 C15 C14 119.0(9) . . . . ?
C32 C29 C15 C16 -179.8(8) . . . . ?
C32 C29 C15 C14 -1.3(12) . . . . ?
C61 N3 N2 N1 -174.9(7) . . . . ?
C61 N3 C2 C5 -7.5(14) . . . . ?
C61 N3 C2 C1 172.1(9) . . . . ?
C4 C13A C12A C11A 177.7(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 51 electrons were 
found in a volume of 1701Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.167[C6H14] per formula unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.996 -0.678 1701.2 51.1 '1 C6H14'
2 0.385 0.969 0.930 7.2 0.0 ?
3 0.615 0.031 0.070 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_168n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364774'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H52 Mo N4 O3'
_chemical_formula_sum            'C35 H52 Mo N4 O3'
_chemical_formula_weight         672.74
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   5.9259(3)
_cell_length_b                   19.4438(7)
_cell_length_c                   31.0776(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3580.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.7632.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3286
_reflns_number_total             3746
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+2.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C2, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(N2)
4. Others
 Fixed Sof: C2(0.5) H41B(0.5) H41C(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
 N2(0.5)
5.a Me refined with riding coordinates:
 C41(H41A,H41B,H41C)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C42(H42A,H42B,H42C), C61(H61A,
 H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46438(4) 0.78668(2) 0.7500 0.01738(7) Uani 1 2 d S T P A .
O1 O 0.3678(2) 0.78350(6) 0.68954(4) 0.0222(3) Uani 1 1 d . . . . .
O40 O 0.5272(3) 0.88243(9) 0.7500 0.0241(4) Uani 1 2 d S T P . .
N3 N -0.0348(3) 0.62601(7) 0.72873(5) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.1304(3) 0.66865(8) 0.71530(5) 0.0183(3) Uani 0.5 1 d . . P A 1
C1 C 0.2366(4) 0.69814(12) 0.7500 0.0184(5) Uani 1 2 d S T P . .
C10 C 0.3157(3) 0.73633(9) 0.65953(6) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.1880(3) 0.67812(9) 0.67066(6) 0.0199(4) Uani 1 1 d . . . . .
N10 N 0.7065(4) 0.74505(11) 0.7500 0.0270(5) Uani 1 2 d S T P . .
C9 C 0.3800(3) 0.74555(9) 0.61620(6) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.1266(3) 0.62934(9) 0.63984(6) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.0424 0.5900 0.6483 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3133(3) 0.69609(10) 0.58673(6) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.3560 0.7022 0.5575 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1865(3) 0.63753(9) 0.59734(6) 0.0240(4) Uani 1 1 d . . . . .
C40 C 0.7113(5) 0.93049(14) 0.7500 0.0313(7) Uani 1 2 d S T P . .
C21 C 0.5223(4) 0.80836(10) 0.60273(6) 0.0276(4) Uani 1 1 d . . . . .
C17 C 0.1193(4) 0.58585(10) 0.56225(6) 0.0286(4) Uani 1 1 d . . . . .
C24 C 0.7523(4) 0.80580(11) 0.62575(7) 0.0350(5) Uani 1 1 d . . . . .
H24A H 0.7286 0.8051 0.6570 0.052 Uiso 1 1 calc R U . . .
H24B H 0.8410 0.8464 0.6179 0.052 Uiso 1 1 calc R U . . .
H24C H 0.8336 0.7642 0.6170 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3957(4) 0.87522(10) 0.61357(7) 0.0361(5) Uani 1 1 d . . . . .
H23A H 0.2515 0.8761 0.5981 0.054 Uiso 1 1 calc R U . . .
H23B H 0.4873 0.9148 0.6049 0.054 Uiso 1 1 calc R U . . .
H23C H 0.3676 0.8773 0.6446 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3311(4) 0.55710(12) 0.54025(7) 0.0390(5) Uani 1 1 d . . . . .
H19A H 0.4167 0.5949 0.5273 0.058 Uiso 1 1 calc R U . . .
H19B H 0.2865 0.5244 0.5178 0.058 Uiso 1 1 calc R U . . .
H19C H 0.4252 0.5336 0.5616 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0150(4) 0.52536(11) 0.58060(7) 0.0421(6) Uani 1 1 d . . . . .
H18A H 0.0770 0.5010 0.6019 0.063 Uiso 1 1 calc R U . . .
H18B H -0.0554 0.4938 0.5573 0.063 Uiso 1 1 calc R U . . .
H18C H -0.1527 0.5426 0.5944 0.063 Uiso 1 1 calc R U . . .
C20 C -0.0274(4) 0.62251(12) 0.52868(7) 0.0414(6) Uani 1 1 d . . . . .
H20A H -0.1633 0.6407 0.5426 0.062 Uiso 1 1 calc R U . . .
H20B H -0.0707 0.5898 0.5061 0.062 Uiso 1 1 calc R U . . .
H20C H 0.0582 0.6605 0.5159 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5692(4) 0.80891(13) 0.55415(7) 0.0432(6) Uani 1 1 d . . . . .
H22A H 0.6568 0.7680 0.5464 0.065 Uiso 1 1 calc R U . . .
H22B H 0.6549 0.8503 0.5467 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4258 0.8087 0.5384 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6863(5) 0.97320(13) 0.79013(8) 0.0577(8) Uani 1 1 d . . . . .
H42A H 0.5353 0.9937 0.7909 0.087 Uiso 1 1 calc R U . . .
H42B H 0.8000 1.0098 0.7901 0.087 Uiso 1 1 calc R U . . .
H42C H 0.7075 0.9439 0.8155 0.087 Uiso 1 1 calc R U . . .
C41 C 0.9381(6) 0.8933(2) 0.7500 0.0731(14) Uani 1 2 d S T P . .
H41A H 1.0605 0.9272 0.7500 0.110 Uiso 0.5 1 calc R U P B -1
H41B H 0.9497 0.8644 0.7757 0.110 Uiso 0.5 1 calc R U P B -1
H41C H 0.9497 0.8644 0.7243 0.110 Uiso 0.5 1 calc R U P B -1
C61 C -0.2289(7) 0.59383(19) 0.71126(13) 0.0273(9) Uani 0.5 1 d . . P A .
H61A H -0.1914 0.5467 0.7026 0.041 Uiso 0.5 1 calc R U P . .
H61B H -0.2809 0.6198 0.6861 0.041 Uiso 0.5 1 calc R U P . .
H61C H -0.3487 0.5928 0.7330 0.041 Uiso 0.5 1 calc R U P . .
N2 N 0.1304(3) 0.66865(8) 0.71530(5) 0.0183(3) Uani 0.5 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 O1 1.9651(12) 6_557 ?
Mo1 O1 1.9650(12) . ?
Mo1 O40 1.8987(17) . ?
Mo1 C1 2.188(2) . ?
Mo1 N10 1.648(2) . ?
O1 C10 1.344(2) . ?
O40 C40 1.436(3) . ?
N3 N3 1.322(3) 6_557 ?
N3 C2 1.349(2) . ?
N3 C61 1.418(4) . ?
N3 N2 1.349(2) . ?
C2 C1 1.374(2) . ?
C2 C5 1.440(2) . ?
C1 C2 1.374(2) 6_557 ?
C1 N2 1.374(2) 6_557 ?
C1 N2 1.374(2) . ?
C10 C5 1.405(2) . ?
C10 C9 1.411(3) . ?
C5 C6 1.396(2) . ?
C5 N2 1.440(2) . ?
C9 C8 1.386(3) . ?
C9 C21 1.542(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.404(3) . ?
C7 C17 1.535(3) . ?
C40 C42 1.506(3) . ?
C40 C42 1.506(3) 6_557 ?
C40 C41 1.526(5) . ?
C21 C24 1.540(3) . ?
C21 C23 1.538(3) . ?
C21 C22 1.535(3) . ?
C17 C19 1.534(3) . ?
C17 C18 1.531(3) . ?
C17 C20 1.534(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
O1 Mo1 O1 145.94(8) . 6_557 ?
O1 Mo1 C1 78.20(4) 6_557 . ?
O1 Mo1 C1 78.20(4) . . ?
O40 Mo1 O1 95.04(4) . 6_557 ?
O40 Mo1 O1 95.04(4) . . ?
O40 Mo1 C1 153.20(9) . . ?
N10 Mo1 O1 103.78(4) . 6_557 ?
N10 Mo1 O1 103.78(4) . . ?
N10 Mo1 O40 108.13(10) . . ?
N10 Mo1 C1 98.68(10) . . ?
C10 O1 Mo1 138.76(11) . . ?
C40 O40 Mo1 141.87(17) . . ?
N3 N3 C2 108.03(10) 6_557 . ?
N3 N3 C61 112.51(18) 6_557 . ?
N3 N3 N2 108.03(10) 6_557 . ?
C2 N3 C61 137.9(2) . . ?
N2 N3 C61 137.9(2) . . ?
N3 C2 C1 110.25(15) . . ?
N3 C2 C5 123.26(15) . . ?
C1 C2 C5 126.44(16) . . ?
C2 C1 Mo1 127.66(10) 6_557 . ?
C2 C1 Mo1 127.67(10) . . ?
C2 C1 C2 103.4(2) . 6_557 ?
N2 C1 Mo1 127.66(10) 6_557 . ?
N2 C1 Mo1 127.67(10) . . ?
N2 C1 N2 103.4(2) . 6_557 ?
O1 C10 C5 120.20(16) . . ?
O1 C10 C9 120.89(16) . . ?
C5 C10 C9 118.87(16) . . ?
C10 C5 C2 117.88(16) . . ?
C10 C5 N2 117.88(16) . . ?
C6 C5 C2 120.80(16) . . ?
C6 C5 C10 121.27(17) . . ?
C6 C5 N2 120.80(16) . . ?
C10 C9 C21 120.50(16) . . ?
C8 C9 C10 117.74(17) . . ?
C8 C9 C21 121.75(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.81(17) . . ?
C7 C6 H6 119.6 . . ?
C9 C8 H8 118.0 . . ?
C9 C8 C7 124.10(17) . . ?
C7 C8 H8 118.0 . . ?
C6 C7 C8 117.20(17) . . ?
C6 C7 C17 122.61(17) . . ?
C8 C7 C17 120.19(17) . . ?
O40 C40 C42 106.51(18) . . ?
O40 C40 C42 106.51(18) . 6_557 ?
O40 C40 C41 111.1(2) . . ?
C42 C40 C42 111.9(3) . 6_557 ?
C42 C40 C41 110.3(2) 6_557 . ?
C42 C40 C41 110.4(2) . . ?
C24 C21 C9 109.40(16) . . ?
C23 C21 C9 110.07(16) . . ?
C23 C21 C24 110.92(18) . . ?
C22 C21 C9 111.82(17) . . ?
C22 C21 C24 107.27(18) . . ?
C22 C21 C23 107.32(18) . . ?
C19 C17 C7 110.06(17) . . ?
C18 C17 C7 111.91(17) . . ?
C18 C17 C19 108.14(18) . . ?
C18 C17 C20 108.40(18) . . ?
C20 C17 C7 109.02(17) . . ?
C20 C17 C19 109.26(18) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N3 N2 C1 110.25(15) . . ?
N3 N2 C5 123.26(15) . . ?
C1 N2 C5 126.44(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C10 C5 40.8(3) . . . . ?
Mo1 O1 C10 C9 -141.67(16) . . . . ?
Mo1 O40 C40 C42 120.23(19) . . . 6_557 ?
Mo1 O40 C40 C42 -120.24(19) . . . . ?
Mo1 O40 C40 C41 0.0 . . . . ?
Mo1 C1 N2 N3 -165.79(15) . . . . ?
Mo1 C1 N2 C5 16.8(3) . . . . ?
O1 Mo1 O40 C40 -106.29(4) . . . . ?
O1 Mo1 O40 C40 106.29(4) 6_557 . . . ?
O1 C10 C5 C2 -4.4(3) . . . . ?
O1 C10 C5 C6 178.29(17) . . . . ?
O1 C10 C5 N2 -4.4(3) . . . . ?
O1 C10 C9 C8 -177.66(17) . . . . ?
O1 C10 C9 C21 3.1(3) . . . . ?
N3 N3 C2 C1 -1.36(16) 6_557 . . . ?
N3 N3 C2 C5 176.17(13) 6_557 . . . ?
N3 N3 N2 C1 -1.36(16) 6_557 . . . ?
N3 N3 N2 C5 176.17(13) 6_557 . . . ?
N3 C2 C1 Mo1 -165.79(15) . . . . ?
N3 C2 C1 C2 2.1(3) . . . 6_557 ?
N3 C2 C5 C10 162.73(16) . . . . ?
N3 C2 C5 C6 -19.9(3) . . . . ?
C2 C5 C6 C7 -178.38(17) . . . . ?
C1 Mo1 O40 C40 180.0 . . . . ?
C1 C2 C5 C10 -20.1(3) . . . . ?
C1 C2 C5 C6 157.2(2) . . . . ?
C10 C5 C6 C7 -1.1(3) . . . . ?
C10 C5 N2 N3 162.73(16) . . . . ?
C10 C5 N2 C1 -20.1(3) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C10 C9 C21 C24 62.4(2) . . . . ?
C10 C9 C21 C23 -59.7(2) . . . . ?
C10 C9 C21 C22 -178.94(19) . . . . ?
C5 C2 C1 Mo1 16.8(3) . . . . ?
C5 C2 C1 C2 -175.36(11) . . . 6_557 ?
C5 C10 C9 C8 -0.1(3) . . . . ?
C5 C10 C9 C21 -179.36(17) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C5 C6 C7 C17 -178.97(18) . . . . ?
N10 Mo1 O40 C40 0.0 . . . . ?
C9 C10 C5 C2 178.06(16) . . . . ?
C9 C10 C5 C6 0.7(3) . . . . ?
C9 C10 C5 N2 178.06(16) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C9 C8 C7 C17 179.59(18) . . . . ?
C6 C5 N2 N3 -19.9(3) . . . . ?
C6 C5 N2 C1 157.2(2) . . . . ?
C6 C7 C17 C19 -121.3(2) . . . . ?
C6 C7 C17 C18 -1.0(3) . . . . ?
C6 C7 C17 C20 118.9(2) . . . . ?
C8 C9 C21 C24 -116.9(2) . . . . ?
C8 C9 C21 C23 121.0(2) . . . . ?
C8 C9 C21 C22 1.8(3) . . . . ?
C8 C7 C17 C19 58.9(2) . . . . ?
C8 C7 C17 C18 179.18(19) . . . . ?
C8 C7 C17 C20 -60.9(2) . . . . ?
C21 C9 C8 C7 179.11(18) . . . . ?
C61 N3 C2 C1 162.4(3) . . . . ?
C61 N3 C2 C5 -20.1(4) . . . . ?
C61 N3 N2 C1 162.4(3) . . . . ?
C61 N3 N2 C5 -20.1(4) . . . . ?
N2 C1 N2 N3 2.1(3) 6_557 . . . ?
N2 C1 N2 C5 -175.36(11) 6_557 . . . ?
N2 C5 C6 C7 -178.38(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_149n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364771'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H54 Mo N4 O3, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H63 Mo N4 O3'
_chemical_formula_weight         851.97
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3406(6)
_cell_length_b                   13.6168(7)
_cell_length_c                   15.6475(9)
_cell_angle_alpha                95.467(2)
_cell_angle_beta                 107.910(2)
_cell_angle_gamma                109.900(2)
_cell_volume                     2293.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.517
_cell_measurement_theta_min      2.378
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7786
_reflns_number_total             9426
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.9141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C44(H44), C12(H12), C14(H14), C42(H42), C104(H104),
 C100(H100), C105(H105), C101(H101), C103(H103), C102(H102), C202(H202),
 C201(H201), C200(H200)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C23(H23A,H23B,H23C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C), C61(H61A,H61B,H61C),
 C47(H47A,H47B,H47C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36317(2) 0.26539(2) 0.65165(2) 0.02774(8) Uani 1 1 d . . . . .
O40 O 0.45122(16) 0.19772(14) 0.73456(13) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.49817(17) 0.40618(14) 0.71635(12) 0.0306(4) Uani 1 1 d . . . . .
O1 O 0.29517(18) 0.16095(15) 0.53715(13) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.3794(2) 0.46919(18) 0.56352(16) 0.0329(5) Uani 1 1 d . . . . .
N10 N 0.2456(2) 0.2601(2) 0.68220(17) 0.0368(5) Uani 1 1 d . . . . .
C11 C 0.4573(2) 0.5456(2) 0.64838(19) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.3464(2) 0.5034(2) 0.48568(17) 0.0404(6) Uani 1 1 d . . . . .
N3 N 0.2705(2) 0.4138(2) 0.42324(16) 0.0391(6) Uani 1 1 d . . . . .
C8 C 0.0389(2) -0.0011(2) 0.32720(19) 0.0314(6) Uani 1 1 d . . . . .
H8 H -0.0087 -0.0745 0.2978 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3283(2) 0.3603(2) 0.55191(18) 0.0297(6) Uani 1 1 d . . . . .
C6 C 0.0802(3) 0.1821(2) 0.32595(19) 0.0331(6) Uani 1 1 d . . . . .
H6 H 0.0617 0.2359 0.2972 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0098(2) 0.0754(2) 0.28283(18) 0.0312(6) Uani 1 1 d . . . . .
C40 C 0.5689(2) 0.2047(2) 0.77504(18) 0.0286(5) Uani 1 1 d . . . . .
C45 C 0.6033(2) 0.1856(2) 0.8638(2) 0.0323(6) Uani 1 1 d . . . . .
C16 C 0.5125(2) 0.5092(2) 0.72383(18) 0.0271(5) Uani 1 1 d . . . . .
C9 C 0.1341(2) 0.0237(2) 0.41241(18) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.1780(2) 0.2129(2) 0.41094(19) 0.0319(6) Uani 1 1 d . . . . .
C44 C 0.7237(3) 0.1945(2) 0.9063(2) 0.0376(7) Uani 1 1 d . . . . .
H44 H 0.7482 0.1816 0.9665 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4733(3) 0.6529(2) 0.6533(2) 0.0355(6) Uani 1 1 d . . . . .
H12 H 0.4332 0.6745 0.6007 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2548(2) 0.3235(2) 0.45882(18) 0.0315(6) Uani 1 1 d . . . . .
C14 C 0.6040(2) 0.6906(2) 0.81036(19) 0.0309(6) Uani 1 1 d . . . . .
H14 H 0.6560 0.7417 0.8666 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5476(2) 0.7272(2) 0.7351(2) 0.0327(6) Uani 1 1 d . . . . .
C21 C 0.1640(3) -0.0638(2) 0.45731(19) 0.0327(6) Uani 1 1 d . . . . .
C41 C 0.6531(3) 0.2306(2) 0.72966(19) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.2019(2) 0.1321(2) 0.45478(18) 0.0300(6) Uani 1 1 d . . . . .
C15 C 0.5891(2) 0.5843(2) 0.80827(18) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.5575(3) 0.4562(2) 0.9140(2) 0.0397(7) Uani 1 1 d . . . . .
H32A H 0.4859 0.4732 0.9122 0.060 Uiso 1 1 calc R U . . .
H32B H 0.5956 0.4447 0.9751 0.060 Uiso 1 1 calc R U . . .
H32C H 0.5305 0.3911 0.8672 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0956(3) 0.0459(2) 0.1892(2) 0.0388(7) Uani 1 1 d . . . . .
C31 C 0.7526(3) 0.5154(3) 0.8802(2) 0.0425(7) Uani 1 1 d . . . . .
H31A H 0.7150 0.4554 0.8265 0.064 Uiso 1 1 calc R U . . .
H31B H 0.7922 0.4930 0.9351 0.064 Uiso 1 1 calc R U . . .
H31C H 0.8148 0.5756 0.8699 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0795(3) -0.1760(2) 0.3971(2) 0.0391(7) Uani 1 1 d . . . . .
H24A H -0.0063 -0.1900 0.3906 0.059 Uiso 1 1 calc R U . . .
H24B H 0.1047 -0.2294 0.4261 0.059 Uiso 1 1 calc R U . . .
H24C H 0.0861 -0.1804 0.3362 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8093(3) 0.2216(2) 0.8639(2) 0.0392(7) Uani 1 1 d . . . . .
C29 C 0.6525(2) 0.5499(2) 0.89449(18) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.1460(3) -0.0612(3) 0.5503(2) 0.0456(8) Uani 1 1 d . . . . .
H22A H 0.2028 0.0078 0.5926 0.068 Uiso 1 1 calc R U . . .
H22B H 0.1633 -0.1192 0.5765 0.068 Uiso 1 1 calc R U . . .
H22C H 0.0606 -0.0706 0.5410 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7131(3) 0.6416(2) 0.9801(2) 0.0441(7) Uani 1 1 d . . . . .
H30A H 0.7781 0.7011 0.9716 0.066 Uiso 1 1 calc R U . . .
H30B H 0.7495 0.6164 1.0341 0.066 Uiso 1 1 calc R U . . .
H30C H 0.6507 0.6661 0.9893 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7729(3) 0.2393(2) 0.7764(2) 0.0376(6) Uani 1 1 d . . . . .
H42 H 0.8315 0.2581 0.7470 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5110(3) 0.1564(3) 0.9109(2) 0.0422(7) Uani 1 1 d . . . . .
H48A H 0.4919 0.2185 0.9262 0.063 Uiso 1 1 calc R U . . .
H48B H 0.5459 0.1346 0.9676 0.063 Uiso 1 1 calc R U . . .
H48C H 0.4352 0.0970 0.8697 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2974(3) -0.0489(3) 0.4705(2) 0.0445(7) Uani 1 1 d . . . . .
H23A H 0.3068 -0.0540 0.4105 0.067 Uiso 1 1 calc R U . . .
H23B H 0.3165 -0.1048 0.4993 0.067 Uiso 1 1 calc R U . . .
H23C H 0.3542 0.0217 0.5102 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5660(3) 0.8457(2) 0.7465(2) 0.0395(7) Uani 1 1 d . . . . .
C104 C 0.2908(3) 0.5934(3) 0.8343(2) 0.0496(8) Uani 1 1 d . . . . .
H104 H 0.3733 0.6281 0.8372 0.060 Uiso 1 1 calc R U . . .
C100 C 0.1094(3) 0.4357(3) 0.7949(2) 0.0531(9) Uani 1 1 d . . . . .
H100 H 0.0661 0.3608 0.7699 0.064 Uiso 1 1 calc R U . . .
C105 C 0.2292(3) 0.4859(3) 0.7990(2) 0.0491(8) Uani 1 1 d . . . . .
H105 H 0.2687 0.4456 0.7772 0.059 Uiso 1 1 calc R U . . .
C18 C -0.1895(3) 0.0922(3) 0.1982(2) 0.0544(9) Uani 1 1 d . . . . .
H18A H -0.2250 0.0614 0.2423 0.082 Uiso 1 1 calc R U . . .
H18B H -0.2556 0.0745 0.1380 0.082 Uiso 1 1 calc R U . . .
H18C H -0.1481 0.1702 0.2200 0.082 Uiso 1 1 calc R U . . .
C20 C -0.1641(3) -0.0751(3) 0.1534(2) 0.0482(8) Uani 1 1 d . . . . .
H20A H -0.1062 -0.1066 0.1456 0.072 Uiso 1 1 calc R U . . .
H20B H -0.2306 -0.0904 0.0939 0.072 Uiso 1 1 calc R U . . .
H20C H -0.1993 -0.1060 0.1976 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6154(3) 0.2487(3) 0.6333(2) 0.0426(7) Uani 1 1 d . . . . .
H46A H 0.5457 0.1845 0.5919 0.064 Uiso 1 1 calc R U . . .
H46B H 0.6853 0.2636 0.6123 0.064 Uiso 1 1 calc R U . . .
H46C H 0.5905 0.3099 0.6328 0.064 Uiso 1 1 calc R U . . .
C61 C 0.2217(3) 0.4269(3) 0.3288(2) 0.0519(9) Uani 1 1 d . . . . .
H61A H 0.1354 0.4185 0.3134 0.078 Uiso 1 1 calc R U . . .
H61B H 0.2264 0.3724 0.2859 0.078 Uiso 1 1 calc R U . . .
H61C H 0.2709 0.4984 0.3241 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9411(3) 0.2315(3) 0.9128(3) 0.0610(10) Uani 1 1 d . . . . .
H47A H 0.9910 0.3038 0.9515 0.091 Uiso 1 1 calc R U . . .
H47B H 0.9765 0.2181 0.8670 0.091 Uiso 1 1 calc R U . . .
H47C H 0.9406 0.1789 0.9514 0.091 Uiso 1 1 calc R U . . .
C101 C 0.0526(3) 0.4938(3) 0.8268(3) 0.0574(9) Uani 1 1 d . . . . .
H101 H -0.0300 0.4595 0.8239 0.069 Uiso 1 1 calc R U . . .
C19 C -0.0422(4) 0.0930(4) 0.1188(2) 0.0691(12) Uani 1 1 d . . . . .
H19A H -0.0008 0.1710 0.1399 0.104 Uiso 1 1 calc R U . . .
H19B H -0.1093 0.0748 0.0591 0.104 Uiso 1 1 calc R U . . .
H19C H 0.0175 0.0632 0.1123 0.104 Uiso 1 1 calc R U . . .
C103 C 0.2341(3) 0.6514(3) 0.8655(3) 0.0574(9) Uani 1 1 d . . . . .
H103 H 0.2769 0.7265 0.8893 0.069 Uiso 1 1 calc R U . . .
C102 C 0.1159(4) 0.6016(3) 0.8628(3) 0.0614(10) Uani 1 1 d . . . . .
H102 H 0.0776 0.6421 0.8859 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7041(3) 0.9154(3) 0.7767(3) 0.0600(10) Uani 1 1 d . . . . .
H28A H 0.7484 0.9062 0.8372 0.090 Uiso 1 1 calc R U . . .
H28B H 0.7157 0.9908 0.7807 0.090 Uiso 1 1 calc R U . . .
H28C H 0.7366 0.8939 0.7316 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5189(4) 0.8748(3) 0.8196(3) 0.0744(13) Uani 1 1 d . . . . .
H27A H 0.4306 0.8302 0.8010 0.112 Uiso 1 1 calc R U . . .
H27B H 0.5309 0.9505 0.8272 0.112 Uiso 1 1 calc R U . . .
H27C H 0.5646 0.8625 0.8782 0.112 Uiso 1 1 calc R U . . .
C202 C -0.0103(5) 0.3986(4) 0.4644(3) 0.0723(12) Uani 1 1 d . . . . .
H202 H -0.0179 0.3291 0.4397 0.087 Uiso 1 1 calc R U . . .
C201 C 0.0727(4) 0.4536(4) 0.5510(3) 0.0738(12) Uani 1 1 d . . . . .
H201 H 0.1236 0.4222 0.5868 0.089 Uiso 1 1 calc R U . . .
C200 C 0.0828(4) 0.5538(4) 0.5862(3) 0.0781(13) Uani 1 1 d . . . . .
H200 H 0.1405 0.5910 0.6464 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4999(5) 0.8698(3) 0.6571(3) 0.0846(16) Uani 1 1 d . . . . .
H26A H 0.5296 0.8498 0.6095 0.127 Uiso 1 1 calc R U . . .
H26B H 0.5168 0.9466 0.6665 0.127 Uiso 1 1 calc R U . . .
H26C H 0.4107 0.8287 0.6374 0.127 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 O40 1.9378(17) . ?
Mo1 O2 1.9734(19) . ?
Mo1 O1 1.9271(19) . ?
Mo1 N10 1.644(2) . ?
Mo1 C1 2.154(3) . ?
O40 C40 1.360(3) . ?
O2 C16 1.342(3) . ?
O1 C10 1.351(3) . ?
N1 C11 1.428(3) . ?
N1 N2 1.341(3) . ?
N1 C1 1.368(3) . ?
C11 C16 1.396(4) . ?
C11 C12 1.398(4) . ?
N2 N3 1.324(3) . ?
N3 C2 1.377(4) . ?
N3 C61 1.467(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.391(4) . ?
C8 C9 1.397(4) . ?
C1 C2 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C6 C5 1.401(4) . ?
C7 C17 1.536(4) . ?
C40 C45 1.400(4) . ?
C40 C41 1.399(4) . ?
C45 C44 1.385(4) . ?
C45 C48 1.504(4) . ?
C16 C15 1.415(4) . ?
C9 C21 1.532(4) . ?
C9 C10 1.397(4) . ?
C5 C2 1.451(4) . ?
C5 C10 1.416(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(4) . ?
C14 C15 1.390(4) . ?
C13 C25 1.535(4) . ?
C21 C24 1.532(4) . ?
C21 C22 1.536(4) . ?
C21 C23 1.533(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.507(4) . ?
C15 C29 1.541(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.540(4) . ?
C17 C18 1.530(4) . ?
C17 C20 1.526(4) . ?
C17 C19 1.534(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.531(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C43 C42 1.377(4) . ?
C43 C47 1.521(4) . ?
C29 C30 1.530(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C28 1.533(5) . ?
C25 C27 1.512(5) . ?
C25 C26 1.516(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.363(5) . ?
C104 C103 1.365(5) . ?
C100 H100 0.9500 . ?
C100 C105 1.379(5) . ?
C100 C101 1.373(5) . ?
C105 H105 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C102 1.369(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C102 1.369(5) . ?
C102 H102 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C202 H202 0.9500 . ?
C202 C201 1.370(6) . ?
C202 C200 1.380(6) 2_566 ?
C201 H201 0.9500 . ?
C201 C200 1.371(6) . ?
C200 C202 1.379(6) 2_566 ?
C200 H200 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O40 Mo1 O2 89.71(7) . . ?
O40 Mo1 C1 159.09(9) . . ?
O2 Mo1 C1 78.85(9) . . ?
O1 Mo1 O40 100.98(8) . . ?
O1 Mo1 O2 140.65(8) . . ?
O1 Mo1 C1 78.19(9) . . ?
N10 Mo1 O40 105.44(10) . . ?
N10 Mo1 O2 107.18(10) . . ?
N10 Mo1 O1 106.18(11) . . ?
N10 Mo1 C1 94.71(11) . . ?
C40 O40 Mo1 138.89(17) . . ?
C16 O2 Mo1 136.48(16) . . ?
C10 O1 Mo1 138.70(17) . . ?
N2 N1 C11 119.5(2) . . ?
N2 N1 C1 113.8(2) . . ?
C1 N1 C11 126.6(2) . . ?
C16 C11 N1 118.4(2) . . ?
C16 C11 C12 122.6(3) . . ?
C12 C11 N1 119.0(2) . . ?
N3 N2 N1 103.4(2) . . ?
N2 N3 C2 113.2(2) . . ?
N2 N3 C61 115.5(2) . . ?
C2 N3 C61 131.3(3) . . ?
C7 C8 H8 118.1 . . ?
C7 C8 C9 123.9(3) . . ?
C9 C8 H8 118.1 . . ?
N1 C1 Mo1 128.29(19) . . ?
N1 C1 C2 104.2(2) . . ?
C2 C1 Mo1 127.4(2) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C17 122.8(2) . . ?
C6 C7 C8 117.6(2) . . ?
C6 C7 C17 119.6(3) . . ?
O40 C40 C45 117.7(2) . . ?
O40 C40 C41 121.1(2) . . ?
C41 C40 C45 121.1(2) . . ?
C40 C45 C48 120.3(2) . . ?
C44 C45 C40 118.1(3) . . ?
C44 C45 C48 121.6(3) . . ?
O2 C16 C11 121.3(2) . . ?
O2 C16 C15 120.0(2) . . ?
C11 C16 C15 118.6(2) . . ?
C8 C9 C21 121.7(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C21 121.3(2) . . ?
C6 C5 C2 123.8(2) . . ?
C6 C5 C10 118.7(3) . . ?
C10 C5 C2 117.5(2) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 H44 118.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
N3 C2 C1 105.4(2) . . ?
N3 C2 C5 128.1(2) . . ?
C1 C2 C5 126.5(3) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C15 C14 C13 124.4(3) . . ?
C12 C13 C14 117.7(2) . . ?
C12 C13 C25 122.3(2) . . ?
C14 C13 C25 120.0(3) . . ?
C9 C21 C22 111.2(2) . . ?
C9 C21 C23 109.5(2) . . ?
C24 C21 C9 111.8(2) . . ?
C24 C21 C22 106.7(2) . . ?
C24 C21 C23 107.4(2) . . ?
C23 C21 C22 110.2(3) . . ?
C40 C41 C46 121.2(2) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C46 120.9(3) . . ?
O1 C10 C9 119.7(2) . . ?
O1 C10 C5 119.2(2) . . ?
C9 C10 C5 121.1(2) . . ?
C16 C15 C29 121.5(2) . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 C29 121.4(2) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C18 C17 C7 109.8(2) . . ?
C18 C17 C19 109.1(3) . . ?
C20 C17 C7 112.1(2) . . ?
C20 C17 C18 107.8(3) . . ?
C20 C17 C19 108.8(3) . . ?
C19 C17 C7 109.3(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C43 C47 120.8(3) . . ?
C42 C43 C44 118.6(3) . . ?
C42 C43 C47 120.7(3) . . ?
C32 C29 C15 110.6(2) . . ?
C31 C29 C15 109.8(2) . . ?
C31 C29 C32 109.3(2) . . ?
C30 C29 C15 111.4(2) . . ?
C30 C29 C32 107.3(2) . . ?
C30 C29 C31 108.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C25 C13 109.3(2) . . ?
C27 C25 C13 109.3(3) . . ?
C27 C25 C28 108.9(3) . . ?
C27 C25 C26 109.6(3) . . ?
C26 C25 C13 112.0(3) . . ?
C26 C25 C28 107.6(3) . . ?
C105 C104 H104 119.9 . . ?
C105 C104 C103 120.1(3) . . ?
C103 C104 H104 119.9 . . ?
C105 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C105 120.1(3) . . ?
C104 C105 C100 119.8(3) . . ?
C104 C105 H105 120.1 . . ?
C100 C105 H105 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C100 C101 H101 120.3 . . ?
C102 C101 C100 119.5(3) . . ?
C102 C101 H101 120.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C104 C103 H103 119.9 . . ?
C104 C103 C102 120.2(3) . . ?
C102 C103 H103 119.9 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.2(3) . . ?
C103 C102 H102 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C201 C202 H202 120.7 . . ?
C201 C202 C200 118.7(4) . 2_566 ?
C200 C202 H202 120.7 2_566 . ?
C202 C201 H201 119.8 . . ?
C202 C201 C200 120.3(4) . . ?
C200 C201 H201 119.8 . . ?
C202 C200 H200 119.5 2_566 . ?
C201 C200 C202 121.0(4) . 2_566 ?
C201 C200 H200 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Mo1 O40 C40 C45 145.6(2) . . . . ?
Mo1 O40 C40 C41 -34.2(4) . . . . ?
Mo1 O2 C16 C11 -38.5(4) . . . . ?
Mo1 O2 C16 C15 144.3(2) . . . . ?
Mo1 O1 C10 C9 -140.3(2) . . . . ?
Mo1 O1 C10 C5 42.4(4) . . . . ?
Mo1 C1 C2 N3 -174.94(19) . . . . ?
Mo1 C1 C2 C5 5.3(4) . . . . ?
O40 C40 C45 C44 -178.8(2) . . . . ?
O40 C40 C45 C48 1.1(4) . . . . ?
O40 C40 C41 C42 178.2(2) . . . . ?
O40 C40 C41 C46 -1.7(4) . . . . ?
O2 C16 C15 C14 177.4(2) . . . . ?
O2 C16 C15 C29 -3.0(4) . . . . ?
N1 C11 C16 O2 3.2(4) . . . . ?
N1 C11 C16 C15 -179.5(2) . . . . ?
N1 C11 C12 C13 179.5(3) . . . . ?
N1 N2 N3 C2 -0.4(3) . . . . ?
N1 N2 N3 C61 -178.3(3) . . . . ?
N1 C1 C2 N3 1.0(3) . . . . ?
N1 C1 C2 C5 -178.8(3) . . . . ?
C11 N1 N2 N3 -176.7(2) . . . . ?
C11 N1 C1 Mo1 -7.9(4) . . . . ?
C11 N1 C1 C2 176.2(3) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C11 C16 C15 C29 179.7(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C25 -178.0(3) . . . . ?
N2 N1 C11 C16 -166.0(3) . . . . ?
N2 N1 C11 C12 15.3(4) . . . . ?
N2 N1 C1 Mo1 174.6(2) . . . . ?
N2 N1 C1 C2 -1.3(3) . . . . ?
N2 N3 C2 C1 -0.4(3) . . . . ?
N2 N3 C2 C5 179.3(3) . . . . ?
C8 C7 C17 C18 121.1(3) . . . . ?
C8 C7 C17 C20 1.3(4) . . . . ?
C8 C7 C17 C19 -119.4(3) . . . . ?
C8 C9 C21 C24 0.8(4) . . . . ?
C8 C9 C21 C22 -118.4(3) . . . . ?
C8 C9 C21 C23 119.7(3) . . . . ?
C8 C9 C10 O1 -179.9(2) . . . . ?
C8 C9 C10 C5 -2.7(4) . . . . ?
C1 N1 C11 C16 16.5(4) . . . . ?
C1 N1 C11 C12 -162.1(3) . . . . ?
C1 N1 N2 N3 1.1(3) . . . . ?
C6 C7 C17 C18 -59.2(4) . . . . ?
C6 C7 C17 C20 -178.9(3) . . . . ?
C6 C7 C17 C19 60.4(4) . . . . ?
C6 C5 C2 N3 -19.0(5) . . . . ?
C6 C5 C2 C1 160.7(3) . . . . ?
C6 C5 C10 O1 -179.3(2) . . . . ?
C6 C5 C10 C9 3.5(4) . . . . ?
C7 C8 C9 C21 -178.7(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C6 C5 C2 179.8(3) . . . . ?
C7 C6 C5 C10 -2.3(4) . . . . ?
C40 C45 C44 C43 0.1(4) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C45 C40 C41 C42 -1.5(4) . . . . ?
C45 C40 C41 C46 178.6(3) . . . . ?
C45 C44 C43 C42 -0.5(4) . . . . ?
C45 C44 C43 C47 179.6(3) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
C16 C15 C29 C32 -51.9(3) . . . . ?
C16 C15 C29 C31 68.8(3) . . . . ?
C16 C15 C29 C30 -171.1(3) . . . . ?
C9 C8 C7 C6 0.3(4) . . . . ?
C9 C8 C7 C17 -179.9(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C7 C17 -179.3(3) . . . . ?
C44 C43 C42 C41 -0.1(4) . . . . ?
C12 C11 C16 O2 -178.2(3) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
C12 C13 C25 C28 -122.5(3) . . . . ?
C12 C13 C25 C27 118.3(4) . . . . ?
C12 C13 C25 C26 -3.4(5) . . . . ?
C2 C5 C10 O1 -1.3(4) . . . . ?
C2 C5 C10 C9 -178.5(2) . . . . ?
C14 C13 C25 C28 59.6(4) . . . . ?
C14 C13 C25 C27 -59.5(4) . . . . ?
C14 C13 C25 C26 178.8(3) . . . . ?
C14 C15 C29 C32 127.7(3) . . . . ?
C14 C15 C29 C31 -111.6(3) . . . . ?
C14 C15 C29 C30 8.4(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C29 -178.9(3) . . . . ?
C21 C9 C10 O1 -0.4(4) . . . . ?
C21 C9 C10 C5 176.8(2) . . . . ?
C41 C40 C45 C44 0.9(4) . . . . ?
C41 C40 C45 C48 -179.2(3) . . . . ?
C10 C9 C21 C24 -178.6(2) . . . . ?
C10 C9 C21 C22 62.2(3) . . . . ?
C10 C9 C21 C23 -59.8(3) . . . . ?
C10 C5 C2 N3 163.1(3) . . . . ?
C10 C5 C2 C1 -17.2(4) . . . . ?
C15 C14 C13 C12 -0.7(4) . . . . ?
C15 C14 C13 C25 177.2(3) . . . . ?
C48 C45 C44 C43 -179.8(3) . . . . ?
C104 C103 C102 C101 -1.5(6) . . . . ?
C100 C101 C102 C103 1.1(6) . . . . ?
C105 C104 C103 C102 0.9(6) . . . . ?
C105 C100 C101 C102 -0.1(6) . . . . ?
C46 C41 C42 C43 -179.0(3) . . . . ?
C61 N3 C2 C1 177.1(3) . . . . ?
C61 N3 C2 C5 -3.2(5) . . . . ?
C47 C43 C42 C41 179.8(3) . . . . ?
C101 C100 C105 C104 -0.4(5) . . . . ?
C103 C104 C105 C100 0.0(5) . . . . ?
C202 C201 C200 C202 -0.2(8) . . . 2_566 ?
C200 C202 C201 C200 0.2(8) 2_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_155n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364772'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 F9 Mo N4 O3, C4 H8 O, 0.9[C4H10O1]'
_chemical_formula_sum            'C42.60 H60 F9 Mo N4 O4.90'
_chemical_formula_weight         973.48
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.7763(10)
_cell_length_b                   10.5017(6)
_cell_length_c                   28.0439(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.409(2)
_cell_angle_gamma                90
_cell_volume                     4909.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      22.998
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0692 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8878.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2023
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6362
_reflns_number_total             8700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+0.5937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C42 \\sim F4A-C42A
 with sigma of 0.02
 F6-C42 \\sim F6A-C42A
 with sigma of 0.02
 F5-C42 \\sim F5A-C42A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-C40 \\sim F4A-C40
 with sigma of 0.04
 F6-F5 \\sim F6A-F5A
 with sigma of 0.04
 F6-C40 \\sim F6A-C40
 with sigma of 0.04
 F5-C40 \\sim F5A-C40
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C42A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F5)=Sof(C42)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C103(H10C,H10D), C102(H10E,H10F), C101(H10G,H10H)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C14(H14)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C61(H61A,H61B,
 H61C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C22(H22A,
 H22B,H22C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46981(2) 0.69859(3) 0.33641(2) 0.02567(11) Uani 1 1 d . . . . .
O2 O 0.55667(15) 0.6778(2) 0.29631(8) 0.0314(6) Uani 1 1 d . . . . .
O1 O 0.37706(14) 0.6292(2) 0.36306(8) 0.0305(6) Uani 1 1 d . . . . .
O40 O 0.53992(15) 0.7200(2) 0.39825(9) 0.0321(6) Uani 1 1 d . . . . .
O100 O 0.51425(16) 0.4674(2) 0.35561(9) 0.0387(6) Uani 1 1 d . . . . .
F2 F 0.58493(18) 0.9680(2) 0.38063(10) 0.0645(8) Uani 1 1 d . . . . .
F7 F 0.58425(18) 0.8286(3) 0.51799(9) 0.0730(9) Uani 1 1 d . . . . .
F4 F 0.7044(13) 0.818(2) 0.4024(9) 0.058(5) Uani 0.40(6) 1 d D . P A 1
F1 F 0.49220(18) 0.9695(3) 0.42465(13) 0.0783(9) Uani 1 1 d . . . . .
N3 N 0.32309(19) 0.4840(3) 0.22894(11) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.43807(18) 0.5619(3) 0.23451(10) 0.0317(7) Uani 1 1 d . . . . .
F3 F 0.6118(2) 1.0090(3) 0.45408(12) 0.0988(13) Uani 1 1 d . . . . .
N10 N 0.43619(19) 0.8411(3) 0.32029(11) 0.0338(7) Uani 1 1 d . . . . .
F6 F 0.6827(10) 0.6317(11) 0.4277(5) 0.047(4) Uani 0.40(6) 1 d D . P A 1
F9 F 0.47315(18) 0.7742(4) 0.48129(11) 0.1014(13) Uani 1 1 d . . . . .
N2 N 0.38787(19) 0.4881(3) 0.20634(11) 0.0386(8) Uani 1 1 d . . . . .
F5 F 0.7134(13) 0.784(3) 0.4764(7) 0.066(5) Uani 0.40(6) 1 d D . P A 1
F8 F 0.5653(3) 0.6409(3) 0.49382(11) 0.1059(14) Uani 1 1 d . . . . .
C16 C 0.5719(2) 0.6545(3) 0.25091(13) 0.0300(8) Uani 1 1 d . . . . .
C5 C 0.2700(2) 0.5747(3) 0.30318(13) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.3303(2) 0.5529(3) 0.27086(13) 0.0302(8) Uani 1 1 d . . . . .
C10 C 0.2972(2) 0.6164(3) 0.34993(13) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.4072(2) 0.6029(3) 0.27495(12) 0.0288(8) Uani 1 1 d . . . . .
C6 C 0.1877(2) 0.5611(4) 0.28969(14) 0.0359(9) Uani 1 1 d . . . . .
H6 H 0.1698 0.5336 0.2580 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6456(2) 0.6888(3) 0.23435(13) 0.0319(8) Uani 1 1 d . . . . .
C11 C 0.5137(2) 0.5937(3) 0.21889(12) 0.0309(8) Uani 1 1 d . . . . .
C7 C 0.1316(2) 0.5863(3) 0.32089(14) 0.0362(9) Uani 1 1 d . . . . .
C40 C 0.5794(2) 0.7937(4) 0.43337(13) 0.0342(9) Uani 1 1 d D . . . .
C9 C 0.2412(2) 0.6419(3) 0.38290(13) 0.0321(8) Uani 1 1 d . . . . .
C13 C 0.5984(2) 0.5987(4) 0.15495(13) 0.0385(9) Uani 1 1 d . . . . .
C29 C 0.7122(2) 0.7536(4) 0.26747(14) 0.0348(9) Uani 1 1 d . . . . .
C32 C 0.6811(2) 0.8812(4) 0.28594(15) 0.0416(10) Uani 1 1 d . . . . .
H32A H 0.6675 0.9389 0.2588 0.062 Uiso 1 1 calc R U . . .
H32B H 0.7228 0.9200 0.3086 0.062 Uiso 1 1 calc R U . . .
H32C H 0.6332 0.8654 0.3021 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1606(2) 0.6246(3) 0.36670(14) 0.0367(9) Uani 1 1 d . . . . .
H8 H 0.1227 0.6401 0.3888 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2681(2) 0.6890(4) 0.43405(14) 0.0393(9) Uani 1 1 d . . . . .
C42 C 0.6705(6) 0.7551(16) 0.4361(5) 0.022(6) Uani 0.40(6) 1 d D U P A 1
C12 C 0.5265(2) 0.5674(4) 0.17180(14) 0.0379(9) Uani 1 1 d . . . . .
H12 H 0.4854 0.5275 0.1509 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5496(3) 0.7590(4) 0.48253(14) 0.0438(10) Uani 1 1 d . . . . .
C14 C 0.6560(2) 0.6591(4) 0.18698(14) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.7055 0.6814 0.1758 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7403(2) 0.6636(4) 0.30950(15) 0.0390(9) Uani 1 1 d . . . . .
H30A H 0.6950 0.6446 0.3276 0.059 Uiso 1 1 calc R U . . .
H30B H 0.7831 0.7048 0.3307 0.059 Uiso 1 1 calc R U . . .
H30C H 0.7605 0.5843 0.2969 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3248(3) 0.5926(5) 0.46053(15) 0.0516(11) Uani 1 1 d . . . . .
H23A H 0.2965 0.5119 0.4635 0.077 Uiso 1 1 calc R U . . .
H23B H 0.3435 0.6252 0.4926 0.077 Uiso 1 1 calc R U . . .
H23C H 0.3709 0.5788 0.4425 0.077 Uiso 1 1 calc R U . . .
C61 C 0.2575(2) 0.4046(4) 0.20673(16) 0.0477(11) Uani 1 1 d . . . . .
H61A H 0.2187 0.4580 0.1872 0.072 Uiso 1 1 calc R U . . .
H61B H 0.2309 0.3624 0.2318 0.072 Uiso 1 1 calc R U . . .
H61C H 0.2791 0.3402 0.1864 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5670(3) 0.9366(4) 0.42340(15) 0.0453(10) Uani 1 1 d . . . . .
C25 C 0.6127(3) 0.5710(5) 0.10261(14) 0.0513(12) Uani 1 1 d . . . . .
C31 C 0.7853(2) 0.7839(4) 0.24177(16) 0.0469(11) Uani 1 1 d . . . . .
H31A H 0.8093 0.7044 0.2318 0.070 Uiso 1 1 calc R U . . .
H31B H 0.8248 0.8306 0.2635 0.070 Uiso 1 1 calc R U . . .
H31C H 0.7690 0.8363 0.2134 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6985(3) 0.5978(5) 0.09257(16) 0.0621(13) Uani 1 1 d . . . . .
H28A H 0.7109 0.6879 0.0986 0.093 Uiso 1 1 calc R U . . .
H28B H 0.7042 0.5775 0.0590 0.093 Uiso 1 1 calc R U . . .
H28C H 0.7355 0.5451 0.1137 0.093 Uiso 1 1 calc R U . . .
C17 C 0.0412(2) 0.5685(4) 0.30590(16) 0.0472(11) Uani 1 1 d . . . . .
C24 C 0.3078(3) 0.8201(4) 0.43076(16) 0.0485(11) Uani 1 1 d . . . . .
H24A H 0.3565 0.8114 0.4148 0.073 Uiso 1 1 calc R U . . .
H24B H 0.3216 0.8544 0.4631 0.073 Uiso 1 1 calc R U . . .
H24C H 0.2704 0.8781 0.4123 0.073 Uiso 1 1 calc R U . . .
C100 C 0.5132(3) 0.4142(4) 0.40237(16) 0.0555(13) Uani 1 1 d . . . . .
H10A H 0.4575 0.3950 0.4085 0.067 Uiso 1 1 calc R U . . .
H10B H 0.5367 0.4746 0.4271 0.067 Uiso 1 1 calc R U . . .
C103 C 0.5671(3) 0.3938(4) 0.33033(18) 0.0583(13) Uani 1 1 d . . . . .
H10C H 0.6150 0.4447 0.3249 0.070 Uiso 1 1 calc R U . . .
H10D H 0.5398 0.3675 0.2988 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1960(3) 0.7067(5) 0.46340(17) 0.0602(14) Uani 1 1 d . . . . .
H22A H 0.1605 0.7731 0.4485 0.090 Uiso 1 1 calc R U . . .
H22B H 0.2156 0.7318 0.4963 0.090 Uiso 1 1 calc R U . . .
H22C H 0.1664 0.6264 0.4640 0.090 Uiso 1 1 calc R U . . .
C19 C 0.0184(3) 0.6094(5) 0.2542(2) 0.0714(15) Uani 1 1 d . . . . .
H19A H 0.0367 0.6969 0.2500 0.107 Uiso 1 1 calc R U . . .
H19B H -0.0400 0.6054 0.2467 0.107 Uiso 1 1 calc R U . . .
H19C H 0.0438 0.5525 0.2327 0.107 Uiso 1 1 calc R U . . .
C27 C 0.5966(3) 0.4285(6) 0.09182(19) 0.0799(18) Uani 1 1 d . . . . .
H27A H 0.6317 0.3766 0.1144 0.120 Uiso 1 1 calc R U . . .
H27B H 0.6075 0.4096 0.0590 0.120 Uiso 1 1 calc R U . . .
H27C H 0.5404 0.4088 0.0953 0.120 Uiso 1 1 calc R U . . .
C102 C 0.5908(4) 0.2823(6) 0.3593(2) 0.091(2) Uani 1 1 d . . . . .
H10E H 0.5685 0.2042 0.3431 0.109 Uiso 1 1 calc R U . . .
H10F H 0.6500 0.2749 0.3640 0.109 Uiso 1 1 calc R U . . .
C18 C 0.0216(3) 0.4275(6) 0.3086(3) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.0492 0.3809 0.2849 0.149 Uiso 1 1 calc R U . . .
H18B H -0.0364 0.4153 0.3016 0.149 Uiso 1 1 calc R U . . .
H18C H 0.0395 0.3956 0.3408 0.149 Uiso 1 1 calc R U . . .
C101 C 0.5608(5) 0.2973(6) 0.4034(2) 0.102(3) Uani 1 1 d . . . . .
H10G H 0.6057 0.3022 0.4295 0.122 Uiso 1 1 calc R U . . .
H10H H 0.5269 0.2233 0.4097 0.122 Uiso 1 1 calc R U . . .
C26 C 0.5555(4) 0.6543(8) 0.06963(19) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.5000 0.6359 0.0752 0.173 Uiso 1 1 calc R U . . .
H26B H 0.5626 0.6361 0.0361 0.173 Uiso 1 1 calc R U . . .
H26C H 0.5673 0.7443 0.0765 0.173 Uiso 1 1 calc R U . . .
C20 C -0.0090(3) 0.6461(10) 0.3360(3) 0.145(4) Uani 1 1 d . . . . .
H20A H -0.0070 0.6085 0.3681 0.218 Uiso 1 1 calc R U . . .
H20B H -0.0647 0.6473 0.3210 0.218 Uiso 1 1 calc R U . . .
H20C H 0.0117 0.7334 0.3386 0.218 Uiso 1 1 calc R U . . .
C42A C 0.6702(6) 0.7711(18) 0.4364(6) 0.064(7) Uani 0.60(6) 1 d D U P A 2
F6A F 0.6824(6) 0.6466(18) 0.4474(18) 0.096(8) Uani 0.60(6) 1 d D . P A 2
F5A F 0.7135(9) 0.834(4) 0.4707(7) 0.089(6) Uani 0.60(6) 1 d D . P A 2
F4A F 0.7001(9) 0.791(3) 0.3961(6) 0.068(5) Uani 0.60(6) 1 d 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 1.950(2) . ?
Mo1 O1 1.942(2) . ?
Mo1 O40 1.997(2) . ?
Mo1 N10 1.645(3) . ?
Mo1 C1 2.163(3) . ?
O2 C16 1.348(4) . ?
O1 C10 1.356(4) . ?
O40 C40 1.364(4) . ?
O100 C100 1.427(5) . ?
O100 C103 1.423(5) . ?
F2 C41 1.311(5) . ?
F7 C43 1.316(5) . ?
F4 C42 1.330(12) . ?
F1 C41 1.306(5) . ?
N3 N2 1.318(5) . ?
N3 C2 1.374(5) . ?
N3 C61 1.463(5) . ?
N1 N2 1.337(4) . ?
N1 C1 1.368(4) . ?
N1 C11 1.427(5) . ?
F3 C41 1.318(5) . ?
F6 C42 1.338(15) . ?
F9 C43 1.289(5) . ?
F5 C42 1.305(12) . ?
F8 C43 1.299(5) . ?
C16 C15 1.416(5) . ?
C16 C11 1.403(5) . ?
C5 C2 1.450(5) . ?
C5 C10 1.409(5) . ?
C5 C6 1.397(5) . ?
C2 C1 1.385(5) . ?
C10 C9 1.415(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C15 C29 1.531(5) . ?
C15 C14 1.394(5) . ?
C11 C12 1.389(5) . ?
C7 C8 1.382(5) . ?
C7 C17 1.539(5) . ?
C40 C42 1.574(10) . ?
C40 C43 1.561(6) . ?
C40 C41 1.536(6) . ?
C40 C42A 1.535(11) . ?
C9 C8 1.389(5) . ?
C9 C21 1.536(5) . ?
C13 C12 1.384(5) . ?
C13 C14 1.396(6) . ?
C13 C25 1.541(5) . ?
C29 C32 1.548(5) . ?
C29 C30 1.542(5) . ?
C29 C31 1.524(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8 0.9500 . ?
C21 C23 1.524(6) . ?
C21 C24 1.537(6) . ?
C21 C22 1.548(5) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C25 C28 1.524(6) . ?
C25 C27 1.545(7) . ?
C25 C26 1.530(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 C19 1.519(7) . ?
C17 C18 1.520(7) . ?
C17 C20 1.498(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.463(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C102 1.455(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C101 1.396(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42A F6A 1.354(14) . ?
C42A F5A 1.315(11) . ?
C42A F4A 1.304(11) . ?

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 O40 96.19(10) . . ?
O2 Mo1 C1 79.40(12) . . ?
O1 Mo1 O2 149.61(10) . . ?
O1 Mo1 O40 97.34(10) . . ?
O1 Mo1 C1 78.09(11) . . ?
O40 Mo1 C1 158.59(11) . . ?
N10 Mo1 O2 101.48(13) . . ?
N10 Mo1 O1 100.50(13) . . ?
N10 Mo1 O40 106.66(13) . . ?
N10 Mo1 C1 94.75(14) . . ?
C16 O2 Mo1 142.9(2) . . ?
C10 O1 Mo1 138.0(2) . . ?
C40 O40 Mo1 152.0(2) . . ?
C103 O100 C100 108.5(3) . . ?
N2 N3 C2 113.3(3) . . ?
N2 N3 C61 115.8(3) . . ?
C2 N3 C61 130.9(3) . . ?
N2 N1 C1 113.6(3) . . ?
N2 N1 C11 118.5(3) . . ?
C1 N1 C11 127.8(3) . . ?
N3 N2 N1 103.5(3) . . ?
O2 C16 C15 121.9(3) . . ?
O2 C16 C11 119.7(3) . . ?
C11 C16 C15 118.5(3) . . ?
C10 C5 C2 117.0(3) . . ?
C6 C5 C2 123.5(3) . . ?
C6 C5 C10 119.4(3) . . ?
N3 C2 C5 128.1(3) . . ?
N3 C2 C1 105.2(3) . . ?
C1 C2 C5 126.6(3) . . ?
O1 C10 C5 119.4(3) . . ?
O1 C10 C9 120.8(3) . . ?
C5 C10 C9 119.8(3) . . ?
N1 C1 Mo1 127.7(3) . . ?
N1 C1 C2 104.3(3) . . ?
C2 C1 Mo1 127.4(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 118.9 . . ?
C16 C15 C29 121.3(3) . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C29 121.1(3) . . ?
C16 C11 N1 119.2(3) . . ?
C12 C11 N1 118.8(3) . . ?
C12 C11 C16 121.9(3) . . ?
C6 C7 C8 116.8(4) . . ?
C6 C7 C17 121.6(4) . . ?
C8 C7 C17 121.6(4) . . ?
O40 C40 C42 106.3(6) . . ?
O40 C40 C43 109.1(3) . . ?
O40 C40 C41 112.2(3) . . ?
O40 C40 C42A 110.6(7) . . ?
C43 C40 C42 107.5(6) . . ?
C41 C40 C42 111.8(7) . . ?
C41 C40 C43 109.8(3) . . ?
C42A C40 C43 109.2(7) . . ?
C42A C40 C41 105.9(7) . . ?
C10 C9 C21 121.6(3) . . ?
C8 C9 C10 117.0(3) . . ?
C8 C9 C21 121.4(3) . . ?
C12 C13 C14 117.1(3) . . ?
C12 C13 C25 120.9(4) . . ?
C14 C13 C25 121.9(4) . . ?
C15 C29 C32 109.7(3) . . ?
C15 C29 C30 109.3(3) . . ?
C30 C29 C32 111.1(3) . . ?
C31 C29 C15 112.2(3) . . ?
C31 C29 C32 107.3(3) . . ?
C31 C29 C30 107.3(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 C9 124.8(4) . . ?
C7 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C9 C21 C24 108.4(3) . . ?
C9 C21 C22 111.7(3) . . ?
C23 C21 C9 110.1(3) . . ?
C23 C21 C24 111.9(4) . . ?
C23 C21 C22 107.6(4) . . ?
C24 C21 C22 107.1(4) . . ?
F4 C42 F6 105.5(13) . . ?
F4 C42 C40 109.1(13) . . ?
F6 C42 C40 114.0(11) . . ?
F5 C42 F4 105.1(14) . . ?
F5 C42 F6 107.4(12) . . ?
F5 C42 C40 114.9(13) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
F7 C43 C40 112.3(4) . . ?
F9 C43 F7 107.8(4) . . ?
F9 C43 F8 107.4(4) . . ?
F9 C43 C40 111.3(3) . . ?
F8 C43 F7 106.6(4) . . ?
F8 C43 C40 111.2(3) . . ?
C15 C14 C13 124.3(4) . . ?
C15 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F2 C41 F3 106.3(4) . . ?
F2 C41 C40 111.9(3) . . ?
F1 C41 F2 106.1(4) . . ?
F1 C41 F3 108.0(4) . . ?
F1 C41 C40 111.4(4) . . ?
F3 C41 C40 112.9(4) . . ?
C13 C25 C27 109.1(4) . . ?
C28 C25 C13 113.0(4) . . ?
C28 C25 C27 106.9(4) . . ?
C28 C25 C26 108.9(4) . . ?
C26 C25 C13 108.3(4) . . ?
C26 C25 C27 110.6(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C17 C7 111.2(4) . . ?
C19 C17 C18 106.9(4) . . ?
C18 C17 C7 108.5(4) . . ?
C20 C17 C7 112.3(4) . . ?
C20 C17 C19 106.6(5) . . ?
C20 C17 C18 111.4(6) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O100 C100 H10A 110.4 . . ?
O100 C100 H10B 110.4 . . ?
O100 C100 C101 106.5(4) . . ?
H10A C100 H10B 108.6 . . ?
C101 C100 H10A 110.4 . . ?
C101 C100 H10B 110.4 . . ?
O100 C103 H10C 110.2 . . ?
O100 C103 H10D 110.2 . . ?
O100 C103 C102 107.8(4) . . ?
H10C C103 H10D 108.5 . . ?
C102 C103 H10C 110.2 . . ?
C102 C103 H10D 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C103 C102 H10E 110.2 . . ?
C103 C102 H10F 110.2 . . ?
H10E C102 H10F 108.5 . . ?
C101 C102 C103 107.5(4) . . ?
C101 C102 H10E 110.2 . . ?
C101 C102 H10F 110.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C100 C101 H10G 109.9 . . ?
C100 C101 H10H 109.9 . . ?
C102 C101 C100 109.1(4) . . ?
C102 C101 H10G 109.9 . . ?
C102 C101 H10H 109.9 . . ?
H10G C101 H10H 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F6A C42A C40 106.6(12) . . ?
F5A C42A C40 115.2(11) . . ?
F5A C42A F6A 105.0(11) . . ?
F4A C42A C40 113.7(11) . . ?
F4A C42A F6A 107.1(12) . . ?
F4A C42A F5A 108.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O2 C16 C15 158.3(3) . . . . ?
Mo1 O2 C16 C11 -22.1(6) . . . . ?
Mo1 O1 C10 C5 44.5(5) . . . . ?
Mo1 O1 C10 C9 -136.8(3) . . . . ?
Mo1 O40 C40 C42 -122.3(7) . . . . ?
Mo1 O40 C40 C43 122.1(5) . . . . ?
Mo1 O40 C40 C41 0.2(7) . . . . ?
Mo1 O40 C40 C42A -117.8(8) . . . . ?
O2 C16 C15 C29 0.4(5) . . . . ?
O2 C16 C15 C14 179.2(3) . . . . ?
O2 C16 C11 N1 2.3(5) . . . . ?
O2 C16 C11 C12 -179.9(3) . . . . ?
O1 C10 C9 C8 -179.1(3) . . . . ?
O1 C10 C9 C21 1.9(5) . . . . ?
O40 C40 C42 F4 82.9(17) . . . . ?
O40 C40 C42 F6 -34.8(13) . . . . ?
O40 C40 C42 F5 -159.5(14) . . . . ?
O40 C40 C43 F7 -178.7(3) . . . . ?
O40 C40 C43 F9 -57.8(5) . . . . ?
O40 C40 C43 F8 61.9(5) . . . . ?
O40 C40 C41 F2 -53.1(5) . . . . ?
O40 C40 C41 F1 65.4(4) . . . . ?
O40 C40 C41 F3 -172.9(4) . . . . ?
O40 C40 C42A F6A -61(3) . . . . ?
O40 C40 C42A F5A -177.2(17) . . . . ?
O40 C40 C42A F4A 57(3) . . . . ?
O100 C100 C101 C102 1.2(8) . . . . ?
O100 C103 C102 C101 -7.2(8) . . . . ?
N3 C2 C1 Mo1 -170.0(2) . . . . ?
N3 C2 C1 N1 1.5(4) . . . . ?
N1 C11 C12 C13 178.9(3) . . . . ?
N2 N3 C2 C5 176.5(3) . . . . ?
N2 N3 C2 C1 -0.9(4) . . . . ?
N2 N1 C1 Mo1 169.8(3) . . . . ?
N2 N1 C1 C2 -1.7(4) . . . . ?
N2 N1 C11 C16 -170.4(3) . . . . ?
N2 N1 C11 C12 11.8(5) . . . . ?
C16 C15 C29 C32 -59.9(4) . . . . ?
C16 C15 C29 C30 62.2(4) . . . . ?
C16 C15 C29 C31 -178.9(3) . . . . ?
C16 C15 C14 C13 0.4(6) . . . . ?
C16 C11 C12 C13 1.1(6) . . . . ?
C5 C2 C1 Mo1 12.5(5) . . . . ?
C5 C2 C1 N1 -176.0(3) . . . . ?
C5 C10 C9 C8 -0.4(5) . . . . ?
C5 C10 C9 C21 -179.3(3) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C17 -178.8(4) . . . . ?
C2 N3 N2 N1 -0.1(4) . . . . ?
C2 C5 C10 O1 -2.6(5) . . . . ?
C2 C5 C10 C9 178.7(3) . . . . ?
C2 C5 C6 C7 -178.0(3) . . . . ?
C10 C5 C2 N3 162.3(4) . . . . ?
C10 C5 C2 C1 -20.9(5) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C10 C9 C8 C7 -1.0(6) . . . . ?
C10 C9 C21 C23 -59.0(5) . . . . ?
C10 C9 C21 C24 63.7(5) . . . . ?
C10 C9 C21 C22 -178.6(4) . . . . ?
C1 N1 N2 N3 1.2(4) . . . . ?
C1 N1 C11 C16 13.0(5) . . . . ?
C1 N1 C11 C12 -164.9(4) . . . . ?
C6 C5 C2 N3 -20.2(6) . . . . ?
C6 C5 C2 C1 156.6(4) . . . . ?
C6 C5 C10 O1 179.8(3) . . . . ?
C6 C5 C10 C9 1.1(5) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C6 C7 C17 C19 -38.3(6) . . . . ?
C6 C7 C17 C18 78.9(5) . . . . ?
C6 C7 C17 C20 -157.6(6) . . . . ?
C15 C16 C11 N1 -178.1(3) . . . . ?
C15 C16 C11 C12 -0.3(5) . . . . ?
C11 N1 N2 N3 -176.0(3) . . . . ?
C11 N1 C1 Mo1 -13.4(5) . . . . ?
C11 N1 C1 C2 175.1(3) . . . . ?
C11 C16 C15 C29 -179.1(3) . . . . ?
C11 C16 C15 C14 -0.4(5) . . . . ?
C29 C15 C14 C13 179.1(3) . . . . ?
C8 C7 C17 C19 143.7(4) . . . . ?
C8 C7 C17 C18 -99.1(5) . . . . ?
C8 C7 C17 C20 24.4(7) . . . . ?
C8 C9 C21 C23 122.0(4) . . . . ?
C8 C9 C21 C24 -115.3(4) . . . . ?
C8 C9 C21 C22 2.5(5) . . . . ?
C21 C9 C8 C7 178.0(4) . . . . ?
C42 C40 C43 F7 66.4(7) . . . . ?
C42 C40 C43 F9 -172.6(7) . . . . ?
C42 C40 C43 F8 -53.0(8) . . . . ?
C42 C40 C41 F2 66.1(7) . . . . ?
C42 C40 C41 F1 -175.3(6) . . . . ?
C42 C40 C41 F3 -53.7(7) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C12 C13 C25 C28 -173.2(4) . . . . ?
C12 C13 C25 C27 -54.4(5) . . . . ?
C12 C13 C25 C26 66.0(6) . . . . ?
C43 C40 C42 F4 -160.4(15) . . . . ?
C43 C40 C42 F6 82.0(11) . . . . ?
C43 C40 C42 F5 -42.7(14) . . . . ?
C43 C40 C41 F2 -174.6(3) . . . . ?
C43 C40 C41 F1 -56.1(4) . . . . ?
C43 C40 C41 F3 65.6(5) . . . . ?
C43 C40 C42A F6A 59(2) . . . . ?
C43 C40 C42A F5A -57.1(17) . . . . ?
C43 C40 C42A F4A 177(2) . . . . ?
C14 C15 C29 C32 121.5(4) . . . . ?
C14 C15 C29 C30 -116.5(4) . . . . ?
C14 C15 C29 C31 2.4(5) . . . . ?
C14 C13 C12 C11 -1.0(6) . . . . ?
C14 C13 C25 C28 8.6(6) . . . . ?
C14 C13 C25 C27 127.3(4) . . . . ?
C14 C13 C25 C26 -112.2(5) . . . . ?
C61 N3 N2 N1 -177.9(3) . . . . ?
C61 N3 C2 C5 -6.1(7) . . . . ?
C61 N3 C2 C1 176.5(4) . . . . ?
C41 C40 C42 F4 -39.8(17) . . . . ?
C41 C40 C42 F6 -157.4(10) . . . . ?
C41 C40 C42 F5 77.9(14) . . . . ?
C41 C40 C43 F7 -55.4(5) . . . . ?
C41 C40 C43 F9 65.6(5) . . . . ?
C41 C40 C43 F8 -174.8(4) . . . . ?
C41 C40 C42A F6A 177(2) . . . . ?
C41 C40 C42A F5A 61.1(18) . . . . ?
C41 C40 C42A F4A -65(3) . . . . ?
C25 C13 C12 C11 -179.4(4) . . . . ?
C25 C13 C14 C15 178.6(4) . . . . ?
C17 C7 C8 C9 179.6(4) . . . . ?
C100 O100 C103 C102 8.0(6) . . . . ?
C103 O100 C100 C101 -5.7(6) . . . . ?
C103 C102 C101 C100 3.6(9) . . . . ?
C42A C40 C43 F7 60.3(8) . . . . ?
C42A C40 C43 F9 -178.7(8) . . . . ?
C42A C40 C43 F8 -59.1(8) . . . . ?
C42A C40 C41 F2 67.6(7) . . . . ?
C42A C40 C41 F1 -173.9(7) . . . . ?
C42A C40 C41 F3 -52.2(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 1420Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.9[C4H10O1] per formula unit 
which account for 151 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.409 0.500 710.0 75.6 '1.8 C4H10O1'
2 -0.500 -0.703 1.000 710.0 75.6 '1.8 C4H10O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_054_shm
_database_code_depnum_ccdc_archive 'CCDC 2364769'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H43 Cl Mo N4 O2, 0.5(C6 H6)'
_chemical_formula_sum            'C34 H46 Cl Mo N4 O2'
_chemical_formula_weight         674.14
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   32.4454(15)
_cell_length_b                   9.7068(4)
_cell_length_c                   21.5529(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6787.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    187.0
_cell_measurement_theta_max      24.872
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessig, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      187.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.85
_diffrn_source_power             0.0425
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2605
_reflns_number_total             3069
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3 suite, 2021'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+15.0734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N1, C2}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) = Uanis(C2)
4. Others
 Fixed Sof: Mo1(0.47) Cl1(0.47) Mo1A(0.03) Cl1A(0.03) N1(0.5) C2(0.5) C61(0.5)
 H61A(0.5) H61B(0.5) H61C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C100(H100), C101(H101)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5000 0.65462(4) 0.76292(2) 0.01742(14) Uani 0.94 2 d S T P A 1
Cl1 Cl 0.5000 0.64285(13) 0.87282(5) 0.0376(3) Uani 0.94 2 d S T P A 1
Mo1A Mo 0.5000 0.3393(6) 0.7373(2) 0.0180(11) Uani 0.06 2 d S T P B 2
Cl1A Cl 0.5000 0.8533(19) 0.8737(9) 0.036(4) Uani 0.06 2 d S TU P C 2
O1 O 0.55602(6) 0.7185(2) 0.75553(8) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.52030(7) 0.8099(2) 0.57791(10) 0.0205(5) Uani 1 1 d . . . . .
N1 N 0.53327(7) 0.7607(2) 0.63346(11) 0.0168(5) Uani 0.5 1 d . . P A 3
C2 C 0.53327(7) 0.7607(2) 0.63346(11) 0.0168(5) Uani 0.5 1 d . . P A 4
C6 C 0.60756(8) 0.7506(3) 0.60564(13) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.6006 0.7579 0.5630 0.025 Uiso 1 1 calc R U . . .
C1 C 0.5000 0.7340(4) 0.67004(16) 0.0162(8) Uani 1 2 d S T P . .
C10 C 0.58610(8) 0.7315(3) 0.71309(12) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.57624(8) 0.7476(3) 0.65013(12) 0.0161(5) Uani 1 1 d . . . . .
C7 C 0.64835(8) 0.7433(3) 0.62279(13) 0.0209(6) Uani 1 1 d . . . . .
C8 C 0.65742(8) 0.7363(3) 0.68628(13) 0.0218(6) Uani 1 1 d . . . . .
H8 H 0.6856 0.7345 0.6984 0.026 Uiso 1 1 calc R U . . .
C9 C 0.62778(8) 0.7319(3) 0.73230(12) 0.0198(6) Uani 1 1 d . . . . .
C21 C 0.63881(9) 0.7309(3) 0.80147(13) 0.0239(6) Uani 1 1 d . . . . .
C17 C 0.68361(9) 0.7439(3) 0.57535(14) 0.0274(7) Uani 1 1 d . . . . .
N10 N 0.5000 0.4938(4) 0.73930(17) 0.0311(9) Uani 1 2 d S T P . .
C24 C 0.61955(11) 0.8578(3) 0.83365(14) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.6306 0.9421 0.8150 0.050 Uiso 1 1 calc R U . . .
H24B H 0.6263 0.8560 0.8780 0.050 Uiso 1 1 calc R U . . .
H24C H 0.5896 0.8557 0.8284 0.050 Uiso 1 1 calc R U . . .
C23 C 0.62281(11) 0.5993(3) 0.83347(14) 0.0336(8) Uani 1 1 d . . . . .
H23A H 0.5926 0.5974 0.8316 0.050 Uiso 1 1 calc R U . . .
H23B H 0.6317 0.5986 0.8769 0.050 Uiso 1 1 calc R U . . .
H23C H 0.6339 0.5181 0.8122 0.050 Uiso 1 1 calc R U . . .
C22 C 0.68554(10) 0.7376(4) 0.81166(16) 0.0412(9) Uani 1 1 d . . . . .
H22A H 0.6985 0.6553 0.7939 0.062 Uiso 1 1 calc R U . . .
H22B H 0.6914 0.7418 0.8562 0.062 Uiso 1 1 calc R U . . .
H22C H 0.6966 0.8200 0.7913 0.062 Uiso 1 1 calc R U . . .
C20 C 0.71183(11) 0.8687(3) 0.58694(17) 0.0405(9) Uani 1 1 d . . . . .
H20A H 0.6958 0.9538 0.5830 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7342 0.8689 0.5564 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7235 0.8629 0.6288 0.061 Uiso 1 1 calc R U . . .
C19 C 0.70930(11) 0.6121(3) 0.58260(17) 0.0413(9) Uani 1 1 d . . . . .
H19A H 0.7208 0.6082 0.6246 0.062 Uiso 1 1 calc R U . . .
H19B H 0.7318 0.6125 0.5523 0.062 Uiso 1 1 calc R U . . .
H19C H 0.6917 0.5315 0.5756 0.062 Uiso 1 1 calc R U . . .
C18 C 0.66768(11) 0.7509(4) 0.50868(16) 0.0458(9) Uani 1 1 d . . . . .
H18A H 0.6500 0.6711 0.5004 0.069 Uiso 1 1 calc R U . . .
H18B H 0.6911 0.7504 0.4799 0.069 Uiso 1 1 calc R U . . .
H18C H 0.6517 0.8357 0.5030 0.069 Uiso 1 1 calc R U . . .
C61 C 0.53883(18) 0.8632(6) 0.5224(3) 0.0268(13) Uani 0.5 1 d . . P A .
H61A H 0.5529 0.7886 0.5003 0.040 Uiso 0.5 1 calc R U P . .
H61B H 0.5588 0.9350 0.5333 0.040 Uiso 0.5 1 calc R U P . .
H61C H 0.5174 0.9025 0.4957 0.040 Uiso 0.5 1 calc R U P . .
C100 C 0.5414(3) 0.5000 0.5000 0.122(5) Uani 1 2 d S T P D 3
H100 H 0.5707 0.5000 0.5000 0.147 Uiso 1 2 calc R U P D 3
C101 C 0.5203(2) 0.4697(5) 0.5516(3) 0.106(3) Uani 1 1 d . . . D 3
H101 H 0.5348 0.4480 0.5887 0.127 Uiso 1 1 calc R U . D 3


_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 Cl1 2.3714(11) . ?
Mo1 O1 1.9268(19) . ?
Mo1 O1 1.9269(19) 12_655 ?
Mo1 C1 2.145(4) . ?
Mo1 N10 1.642(4) . ?
Mo1A Cl1A 2.39(2) 10_557 ?
Mo1A O1 2.169(4) 10_557 ?
Mo1A O1 2.169(4) 3_646 ?
Mo1A C1 2.244(6) 10_557 ?
Cl1A Mo1A 2.39(2) 10_567 ?
O1 Mo1A 2.169(4) 10_567 ?
O1 C10 1.344(3) . ?
N3 N3 1.317(5) 12_655 ?
N3 N1 1.356(3) . ?
N3 C2 1.356(3) . ?
N3 C61 1.436(6) . ?
N1 C1 1.362(3) . ?
N1 C5 1.445(3) . ?
C2 C1 1.362(3) . ?
C2 C5 1.445(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(4) . ?
C6 C7 1.376(4) . ?
C1 Mo1A 2.244(6) 10_567 ?
C1 N1 1.362(3) 12_655 ?
C1 C2 1.362(3) 12_655 ?
C10 C5 1.403(4) . ?
C10 C9 1.414(4) . ?
C7 C8 1.401(4) . ?
C7 C17 1.535(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 C21 1.533(4) . ?
C21 C24 1.545(4) . ?
C21 C23 1.542(4) . ?
C21 C22 1.533(4) . ?
C17 C20 1.539(4) . ?
C17 C19 1.535(4) . ?
C17 C18 1.529(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C100 H100 0.9500 . ?
C100 C101 1.340(8) 4_566 ?
C100 C101 1.340(8) . ?
C101 C101 1.318(14) 12_655 ?
C101 H101 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
O1 Mo1 Cl1 95.63(6) . . ?
O1 Mo1 Cl1 95.63(6) 12_655 . ?
O1 Mo1 O1 141.21(13) . 12_655 ?
O1 Mo1 C1 78.89(6) . . ?
O1 Mo1 C1 78.89(6) 12_655 . ?
C1 Mo1 Cl1 161.71(10) . . ?
N10 Mo1 Cl1 105.30(13) . . ?
N10 Mo1 O1 106.27(7) . 12_655 ?
N10 Mo1 O1 106.27(7) . . ?
N10 Mo1 C1 92.99(16) . . ?
O1 Mo1A Cl1A 95.9(3) 10_557 10_557 ?
O1 Mo1A Cl1A 95.9(3) 3_646 10_557 ?
O1 Mo1A O1 113.9(3) 3_646 10_557 ?
O1 Mo1A C1 71.94(15) 3_646 10_557 ?
O1 Mo1A C1 71.94(15) 10_557 10_557 ?
C1 Mo1A Cl1A 156.2(5) 10_557 10_557 ?
C10 O1 Mo1 140.51(17) . . ?
C10 O1 Mo1A 127.4(2) . 10_567 ?
N3 N3 N1 108.08(14) 12_655 . ?
N3 N3 C2 108.08(14) 12_655 . ?
N3 N3 C61 114.8(3) 12_655 . ?
N1 N3 C61 137.1(3) . . ?
C2 N3 C61 137.1(3) . . ?
N3 N1 C1 109.4(2) . . ?
N3 N1 C5 123.4(2) . . ?
C1 N1 C5 127.2(2) . . ?
N3 C2 C1 109.4(2) . . ?
N3 C2 C5 123.4(2) . . ?
C1 C2 C5 127.2(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
N1 C1 N1 104.9(3) 12_655 . ?
C2 C1 C2 104.9(3) 12_655 . ?
O1 C10 C5 120.2(2) . . ?
O1 C10 C9 119.7(2) . . ?
C5 C10 C9 120.0(2) . . ?
C6 C5 N1 121.9(2) . . ?
C6 C5 C2 121.9(2) . . ?
C6 C5 C10 120.0(2) . . ?
C10 C5 N1 118.1(2) . . ?
C10 C5 C2 118.1(2) . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 C17 122.5(3) . . ?
C8 C7 C17 119.6(3) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 C7 123.8(3) . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C21 120.5(2) . . ?
C8 C9 C10 117.1(2) . . ?
C8 C9 C21 122.4(2) . . ?
C9 C21 C24 109.7(2) . . ?
C9 C21 C23 111.2(2) . . ?
C9 C21 C22 111.7(3) . . ?
C23 C21 C24 108.9(3) . . ?
C22 C21 C24 107.6(3) . . ?
C22 C21 C23 107.7(3) . . ?
C7 C17 C20 109.8(2) . . ?
C7 C17 C19 109.5(2) . . ?
C19 C17 C20 108.5(3) . . ?
C18 C17 C7 112.0(3) . . ?
C18 C17 C20 108.6(3) . . ?
C18 C17 C19 108.5(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C101 C100 H100 120.8 . . ?
C101 C100 H100 120.8 4_566 . ?
C101 C100 C101 118.5(9) . 4_566 ?
C100 C101 H101 119.6 . . ?
C101 C101 C100 120.8(5) 12_655 . ?
C101 C101 H101 119.6 12_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C10 C5 27.5(4) . . . . ?
Mo1 O1 C10 C9 -154.0(2) . . . . ?
Mo1A O1 C10 C5 -44.7(4) 10_567 . . . ?
Mo1A O1 C10 C9 133.8(3) 10_567 . . . ?
O1 C10 C5 N1 4.8(4) . . . . ?
O1 C10 C5 C2 4.8(4) . . . . ?
O1 C10 C5 C6 -175.2(2) . . . . ?
O1 C10 C9 C8 175.8(2) . . . . ?
O1 C10 C9 C21 -5.6(4) . . . . ?
N3 N3 N1 C1 -2.3(2) 12_655 . . . ?
N3 N3 N1 C5 -179.27(19) 12_655 . . . ?
N3 N3 C2 C1 -2.3(2) 12_655 . . . ?
N3 N3 C2 C5 -179.27(19) 12_655 . . . ?
N3 N1 C1 N1 3.6(4) . . . 12_655 ?
N3 N1 C5 C6 -16.9(4) . . . . ?
N3 N1 C5 C10 163.2(2) . . . . ?
N3 C2 C1 C2 3.6(4) . . . 12_655 ?
N3 C2 C5 C6 -16.9(4) . . . . ?
N3 C2 C5 C10 163.2(2) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
C6 C7 C17 C20 119.7(3) . . . . ?
C6 C7 C17 C19 -121.4(3) . . . . ?
C6 C7 C17 C18 -1.0(4) . . . . ?
C1 N1 C5 C6 166.7(3) . . . . ?
C1 N1 C5 C10 -13.3(4) . . . . ?
C1 C2 C5 C6 166.7(3) . . . . ?
C1 C2 C5 C10 -13.3(4) . . . . ?
C10 C9 C21 C24 -58.5(3) . . . . ?
C10 C9 C21 C23 62.0(3) . . . . ?
C10 C9 C21 C22 -177.7(3) . . . . ?
C5 N1 C1 N1 -179.59(16) . . . 12_655 ?
C5 C2 C1 C2 -179.59(16) . . . 12_655 ?
C5 C6 C7 C8 -1.6(4) . . . . ?
C5 C6 C7 C17 179.0(2) . . . . ?
C5 C10 C9 C8 -5.7(4) . . . . ?
C5 C10 C9 C21 173.0(2) . . . . ?
C7 C6 C5 N1 177.5(2) . . . . ?
C7 C6 C5 C2 177.5(2) . . . . ?
C7 C6 C5 C10 -2.5(4) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C21 -177.2(2) . . . . ?
C8 C7 C17 C20 -59.7(3) . . . . ?
C8 C7 C17 C19 59.3(3) . . . . ?
C8 C7 C17 C18 179.6(3) . . . . ?
C8 C9 C21 C24 120.1(3) . . . . ?
C8 C9 C21 C23 -119.4(3) . . . . ?
C8 C9 C21 C22 0.9(4) . . . . ?
C9 C10 C5 N1 -173.7(2) . . . . ?
C9 C10 C5 C2 -173.7(2) . . . . ?
C9 C10 C5 C6 6.3(4) . . . . ?
C17 C7 C8 C9 -178.4(2) . . . . ?
C61 N3 N1 C1 175.5(5) . . . . ?
C61 N3 N1 C5 -1.5(6) . . . . ?
C61 N3 C2 C1 175.5(5) . . . . ?
C61 N3 C2 C5 -1.5(6) . . . . ?
C101 C100 C101 C101 0.003(1) 4_566 . . 12_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sh_195n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364770'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H43 Cl Mo N4 O2, C20 H30 Co, C H2 Cl2'
_chemical_formula_sum            'C52 H75 Cl3 Co Mo N4 O2'
_chemical_formula_weight         1049.38
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2229(8)
_cell_length_b                   18.4476(14)
_cell_length_c                   51.454(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10652.8(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.7385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            66020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8776
_reflns_number_total             10874
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+13.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C17 \\sim C7-C17A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C20 \\sim C17A-C20A
 with sigma of 0.02
 C7-C19 \\sim C7-C19A
 with sigma of 0.04
 C7-C18 \\sim C7-C18A
 with sigma of 0.04
 C7-C20 \\sim C7-C20A
 with sigma of 0.04
 C19-C18 \\sim C19A-C18A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C17A)=1-FVAR(1)
 Sof(C17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C200(H20G,H20H)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C8(H8), C14(H14)
5.c Idealised Me refined as rotating group:
 C117(H11A,H11B,H11C), C23(H23A,H23B,H23C), C112(H11D,H11E,H11F), C30(H30A,
 H30B,H30C), C118(H11G,H11H,H11I), C31(H31A,H31B,H31C), C116(H11J,H11K,H11L),
 C113(H11M,H11N,H11O), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C111(H11P,H11Q,
 H11R), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C01H(H01A,H01B,H01C),
 C24(H24A,H24B,H24C), C119(H11S,H11T,H11U), C110(H11V,H11W,H11X), C28(H28A,H28B,
 H28C), C114(H11Y,H,HA), C115(H11Z,HB,HC), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63246(2) 0.38565(2) 0.37055(2) 0.02072(7) Uani 1 1 d . . . . .
Co1 Co 0.42564(3) 0.71842(2) 0.35876(2) 0.02285(10) Uani 1 1 d . . . . .
Cl1 Cl 0.76983(7) 0.47225(4) 0.35014(2) 0.03444(18) Uani 1 1 d . . . . .
Cl21 Cl 0.40860(11) 0.51319(6) 0.45827(2) 0.0676(3) Uani 1 1 d . . . . .
Cl20 Cl 0.23068(11) 0.41523(8) 0.43945(3) 0.0931(5) Uani 1 1 d . . . . .
O2 O 0.72904(18) 0.38189(10) 0.40469(4) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.60885(19) 0.34193(10) 0.33445(4) 0.0283(5) Uani 1 1 d . . . . .
N1 N 0.5966(2) 0.25114(12) 0.40571(4) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.5685(2) 0.18086(12) 0.40766(5) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.5511(2) 0.16109(12) 0.38322(5) 0.0273(6) Uani 1 1 d . . . . .
N10 N 0.5079(2) 0.42786(13) 0.37864(5) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.5957(3) 0.27694(14) 0.38088(5) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.5685(2) 0.21704(14) 0.36562(5) 0.0213(6) Uani 1 1 d . . . . .
C6 C 0.5357(3) 0.15025(15) 0.32396(6) 0.0245(6) Uani 1 1 d . . . . .
H6 H 0.527388 0.106392 0.333471 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5250(3) 0.14843(15) 0.29737(5) 0.0245(6) Uani 1 1 d D . . . .
C5 C 0.5584(3) 0.21497(14) 0.33758(5) 0.0225(6) Uani 1 1 d . . . . .
C11 C 0.6195(3) 0.29266(15) 0.42888(5) 0.0235(6) Uani 1 1 d . . . . .
C102 C 0.2530(3) 0.74848(17) 0.35213(6) 0.0295(7) Uani 1 1 d . . . . .
C9 C 0.5564(3) 0.27969(15) 0.29620(5) 0.0235(6) Uani 1 1 d . . . . .
C107 C 0.5218(3) 0.80980(16) 0.36766(6) 0.0266(6) Uani 1 1 d . . . . .
C108 C 0.5507(3) 0.75234(16) 0.38507(6) 0.0267(7) Uani 1 1 d . . . . .
C10 C 0.5755(3) 0.28069(15) 0.32353(5) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.5723(3) 0.26623(15) 0.45206(6) 0.0272(7) Uani 1 1 d . . . . .
H12 H 0.527957 0.222358 0.452101 0.033 Uiso 1 1 calc R U . . .
C101 C 0.2927(3) 0.69865(17) 0.33264(6) 0.0314(7) Uani 1 1 d . . . . .
C8 C 0.5338(3) 0.21435(16) 0.28422(5) 0.0260(6) Uani 1 1 d . . . . .
H8 H 0.523640 0.214163 0.265888 0.031 Uiso 1 1 calc R U . . .
C106 C 0.5488(3) 0.78560(18) 0.34192(6) 0.0309(7) Uani 1 1 d . . . . .
C16 C 0.6858(3) 0.35691(15) 0.42708(5) 0.0239(6) Uani 1 1 d . . . . .
C103 C 0.2625(3) 0.71304(17) 0.37671(6) 0.0300(7) Uani 1 1 d . . . . .
C109 C 0.5947(3) 0.69297(17) 0.37022(7) 0.0336(7) Uani 1 1 d . . . . .
C21 C 0.5602(3) 0.35106(16) 0.28043(6) 0.0282(7) Uani 1 1 d . . . . .
C14 C 0.6580(3) 0.36755(16) 0.47342(6) 0.0306(7) Uani 1 1 d . . . . .
H14 H 0.671149 0.393879 0.489021 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3086(3) 0.64196(17) 0.37255(7) 0.0343(7) Uani 1 1 d . . . . .
C13 C 0.5899(3) 0.30380(17) 0.47504(6) 0.0300(7) Uani 1 1 d . . . . .
C17 C 0.5032(10) 0.0759(5) 0.2831(2) 0.023(5) Uani 0.490(19) 1 d D U P A 1
C117 C 0.4756(3) 0.88234(17) 0.37503(7) 0.0403(8) Uani 1 1 d . . . . .
H11A H 0.435382 0.904320 0.360066 0.061 Uiso 1 1 calc R U . . .
H11B H 0.541970 0.913320 0.380473 0.061 Uiso 1 1 calc R U . . .
H11C H 0.418893 0.877271 0.389398 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7072(3) 0.39477(16) 0.45087(6) 0.0281(7) Uani 1 1 d . . . . .
C105 C 0.5938(3) 0.71344(19) 0.34353(6) 0.0352(8) Uani 1 1 d . . . . .
C23 C 0.4674(3) 0.40434(17) 0.29115(6) 0.0388(8) Uani 1 1 d . . . . .
H23A H 0.387844 0.382745 0.289830 0.058 Uiso 1 1 calc R U . . .
H23B H 0.469849 0.449360 0.281054 0.058 Uiso 1 1 calc R U . . .
H23C H 0.485226 0.414921 0.309403 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7835(3) 0.46445(17) 0.45110(6) 0.0325(7) Uani 1 1 d . . . . .
C100 C 0.3272(3) 0.63304(16) 0.34528(7) 0.0342(8) Uani 1 1 d . . . . .
C25 C 0.5346(3) 0.27982(18) 0.50077(6) 0.0380(8) Uani 1 1 d . . . . .
C112 C 0.2075(3) 0.82355(18) 0.34753(8) 0.0443(9) Uani 1 1 d . . . . .
H11D H 0.218097 0.852550 0.363322 0.066 Uiso 1 1 calc R U . . .
H11E H 0.122691 0.821507 0.343062 0.066 Uiso 1 1 calc R U . . .
H11F H 0.251906 0.845796 0.333204 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7289(3) 0.52265(18) 0.43304(7) 0.0444(9) Uani 1 1 d . . . . .
H30A H 0.727467 0.504457 0.415152 0.067 Uiso 1 1 calc R U . . .
H30B H 0.777302 0.566826 0.433839 0.067 Uiso 1 1 calc R U . . .
H30C H 0.647508 0.533555 0.438697 0.067 Uiso 1 1 calc R U . . .
C118 C 0.5416(3) 0.75486(19) 0.41398(6) 0.0379(8) Uani 1 1 d . . . . .
H11G H 0.481408 0.790655 0.419050 0.057 Uiso 1 1 calc R U . . .
H11H H 0.618901 0.768572 0.421354 0.057 Uiso 1 1 calc R U . . .
H11I H 0.518524 0.706998 0.420540 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9098(3) 0.44711(18) 0.44213(7) 0.0372(8) Uani 1 1 d . . . . .
H31A H 0.945149 0.411047 0.453794 0.056 Uiso 1 1 calc R U . . .
H31B H 0.957968 0.491411 0.442420 0.056 Uiso 1 1 calc R U . . .
H31C H 0.907462 0.427730 0.424400 0.056 Uiso 1 1 calc R U . . .
C116 C 0.5371(4) 0.8300(2) 0.31778(6) 0.0512(10) Uani 1 1 d . . . . .
H11J H 0.539385 0.798151 0.302555 0.077 Uiso 1 1 calc R U . . .
H11K H 0.603101 0.864739 0.316847 0.077 Uiso 1 1 calc R U . . .
H11L H 0.461296 0.856334 0.318115 0.077 Uiso 1 1 calc R U . . .
C113 C 0.2265(3) 0.7442(2) 0.40239(7) 0.0487(9) Uani 1 1 d . . . . .
H11M H 0.279568 0.725807 0.415998 0.073 Uiso 1 1 calc R U . . .
H11N H 0.144250 0.729992 0.406304 0.073 Uiso 1 1 calc R U . . .
H11O H 0.231947 0.797174 0.401688 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6845(3) 0.38540(19) 0.28155(7) 0.0429(8) Uani 1 1 d . . . . .
H22A H 0.703892 0.397743 0.299588 0.064 Uiso 1 1 calc R U . . .
H22B H 0.685633 0.429462 0.270914 0.064 Uiso 1 1 calc R U . . .
H22C H 0.743499 0.350946 0.274865 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4378(3) 0.3339(2) 0.50864(7) 0.0454(9) Uani 1 1 d . . . . .
H27A H 0.472844 0.382349 0.510376 0.068 Uiso 1 1 calc R U . . .
H27B H 0.402928 0.319208 0.525286 0.068 Uiso 1 1 calc R U . . .
H27C H 0.375482 0.334945 0.495292 0.068 Uiso 1 1 calc R U . . .
C111 C 0.2922(3) 0.7129(2) 0.30408(6) 0.0489(10) Uani 1 1 d . . . . .
H11P H 0.310499 0.764091 0.300897 0.073 Uiso 1 1 calc R U . . .
H11Q H 0.213350 0.701542 0.296969 0.073 Uiso 1 1 calc R U . . .
H11R H 0.352320 0.682473 0.295619 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7926(4) 0.4975(2) 0.47851(7) 0.0476(10) Uani 1 1 d . . . . .
H32A H 0.713041 0.511797 0.484487 0.071 Uiso 1 1 calc R U . . .
H32B H 0.844438 0.540229 0.478002 0.071 Uiso 1 1 calc R U . . .
H32C H 0.826004 0.461574 0.490490 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4778(4) 0.2045(2) 0.49881(7) 0.0564(11) Uani 1 1 d . . . . .
H26A H 0.414588 0.205323 0.485658 0.085 Uiso 1 1 calc R U . . .
H26B H 0.443749 0.191073 0.515671 0.085 Uiso 1 1 calc R U . . .
H26C H 0.538574 0.169035 0.493827 0.085 Uiso 1 1 calc R U . . .
C01H C 0.5121(3) 0.08593(16) 0.38036(6) 0.0371(8) Uani 1 1 d . . . . .
H01A H 0.572860 0.058435 0.370865 0.056 Uiso 1 1 calc R U . . .
H01B H 0.436891 0.084568 0.370707 0.056 Uiso 1 1 calc R U . . .
H01C H 0.500529 0.064391 0.397584 0.056 Uiso 1 1 calc R U . . .
C200 C 0.3833(3) 0.4349(2) 0.44006(7) 0.0449(9) Uani 1 1 d . . . . .
H20G H 0.427383 0.393793 0.447814 0.054 Uiso 1 1 calc R U . . .
H20H H 0.412692 0.442104 0.422102 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5301(4) 0.33835(18) 0.25179(6) 0.0428(9) Uani 1 1 d . . . . .
H24A H 0.590036 0.306395 0.244018 0.064 Uiso 1 1 calc R U . . .
H24B H 0.529515 0.384841 0.242575 0.064 Uiso 1 1 calc R U . . .
H24C H 0.451346 0.315678 0.250436 0.064 Uiso 1 1 calc R U . . .
C119 C 0.6367(3) 0.62284(19) 0.38170(9) 0.0540(10) Uani 1 1 d . . . . .
H11S H 0.587286 0.610547 0.396771 0.081 Uiso 1 1 calc R U . . .
H11T H 0.719957 0.627778 0.387190 0.081 Uiso 1 1 calc R U . . .
H11U H 0.630447 0.584316 0.368659 0.081 Uiso 1 1 calc R U . . .
C110 C 0.3724(4) 0.56494(19) 0.33259(9) 0.0561(11) Uani 1 1 d . . . . .
H11V H 0.405908 0.576726 0.315515 0.084 Uiso 1 1 calc R U . . .
H11W H 0.306477 0.530606 0.330468 0.084 Uiso 1 1 calc R U . . .
H11X H 0.434280 0.543116 0.343513 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6314(4) 0.2782(2) 0.52200(7) 0.0555(11) Uani 1 1 d . . . . .
H28A H 0.694176 0.243970 0.516989 0.083 Uiso 1 1 calc R U . . .
H28B H 0.595950 0.262772 0.538504 0.083 Uiso 1 1 calc R U . . .
H28C H 0.665725 0.326698 0.523997 0.083 Uiso 1 1 calc R U . . .
C114 C 0.3298(4) 0.5858(2) 0.39307(8) 0.0572(11) Uani 1 1 d . . . . .
H11Y H 0.389484 0.551074 0.386918 0.086 Uiso 1 1 calc R U . . .
H H 0.255106 0.560314 0.396782 0.086 Uiso 1 1 calc R U . . .
HA H 0.358641 0.609386 0.408941 0.086 Uiso 1 1 calc R U . . .
C115 C 0.6366(3) 0.6679(2) 0.32109(8) 0.0567(11) Uani 1 1 d . . . . .
H11Z H 0.636638 0.616667 0.326172 0.085 Uiso 1 1 calc R U . . .
HB H 0.717627 0.682574 0.316325 0.085 Uiso 1 1 calc R U . . .
HC H 0.583447 0.674718 0.306183 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4554(16) 0.0912(7) 0.2554(3) 0.053(4) Uani 0.490(19) 1 d D . P A 1
H19A H 0.384271 0.121869 0.256519 0.079 Uiso 0.490(19) 1 calc R U P A 1
H19B H 0.434766 0.045276 0.246931 0.079 Uiso 0.490(19) 1 calc R U P A 1
H19C H 0.516787 0.116079 0.245223 0.079 Uiso 0.490(19) 1 calc R U P A 1
C18 C 0.6232(9) 0.0381(6) 0.2800(3) 0.044(3) Uani 0.490(19) 1 d D . P A 1
H18A H 0.678793 0.070503 0.270980 0.066 Uiso 0.490(19) 1 calc R U P A 1
H18B H 0.612862 -0.006350 0.269817 0.066 Uiso 0.490(19) 1 calc R U P A 1
H18C H 0.655216 0.025945 0.297165 0.066 Uiso 0.490(19) 1 calc R U P A 1
C20 C 0.4148(15) 0.0285(6) 0.2971(3) 0.064(5) Uani 0.490(19) 1 d D . P A 1
H20A H 0.450591 0.010258 0.313226 0.096 Uiso 0.490(19) 1 calc R U P A 1
H20B H 0.392745 -0.012495 0.285993 0.096 Uiso 0.490(19) 1 calc R U P A 1
H20C H 0.343407 0.056806 0.301297 0.096 Uiso 0.490(19) 1 calc R U P A 1
C18A C 0.6266(9) 0.0635(7) 0.2674(3) 0.056(3) Uani 0.510(19) 1 d D . P A 2
H18D H 0.646830 0.104937 0.256364 0.084 Uiso 0.510(19) 1 calc R U P A 2
H18E H 0.617119 0.020094 0.256631 0.084 Uiso 0.510(19) 1 calc R U P A 2
H18F H 0.690630 0.055490 0.280066 0.084 Uiso 0.510(19) 1 calc R U P A 2
C19A C 0.4071(11) 0.0818(7) 0.2627(3) 0.045(3) Uani 0.510(19) 1 d D . P A 2
H19D H 0.333235 0.088625 0.272611 0.068 Uiso 0.510(19) 1 calc R U P A 2
H19E H 0.402513 0.036440 0.252889 0.068 Uiso 0.510(19) 1 calc R U P A 2
H19F H 0.417791 0.122475 0.250704 0.068 Uiso 0.510(19) 1 calc R U P A 2
C20A C 0.4864(15) 0.0139(4) 0.30023(18) 0.047(3) Uani 0.510(19) 1 d D . P A 2
H20D H 0.554200 0.006982 0.311976 0.071 Uiso 0.510(19) 1 calc R U P A 2
H20E H 0.473868 -0.030346 0.290039 0.071 Uiso 0.510(19) 1 calc R U P A 2
H20F H 0.414705 0.024437 0.310412 0.071 Uiso 0.510(19) 1 calc R U P A 2
C17A C 0.5127(10) 0.0786(6) 0.2815(2) 0.033(6) Uani 0.510(19) 1 d D 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
Mo1 Cl1 2.4559(8) . ?
Mo1 O2 2.0655(19) . ?
Mo1 O1 2.0422(19) . ?
Mo1 N10 1.654(3) . ?
Mo1 C1 2.115(3) . ?
Co1 C102 2.044(3) . ?
Co1 C107 2.053(3) . ?
Co1 C108 2.048(3) . ?
Co1 C101 2.041(3) . ?
Co1 C106 2.048(3) . ?
Co1 C103 2.053(3) . ?
Co1 C109 2.042(3) . ?
Co1 C104 2.054(3) . ?
Co1 C105 2.045(3) . ?
Co1 C100 2.045(3) . ?
Cl21 C200 1.744(4) . ?
Cl20 C200 1.751(4) . ?
O2 C16 1.332(3) . ?
O1 C10 1.316(3) . ?
N1 N2 1.338(3) . ?
N1 C1 1.364(3) . ?
N1 C11 1.440(3) . ?
N2 N3 1.324(3) . ?
N3 C2 1.387(4) . ?
N3 C01H 1.461(4) . ?
C1 C2 1.390(4) . ?
C2 C5 1.448(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(4) . ?
C6 C5 1.408(4) . ?
C7 C8 1.395(4) . ?
C7 C17 1.546(9) . ?
C7 C17A 1.532(10) . ?
C5 C10 1.424(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.403(4) . ?
C102 C101 1.431(4) . ?
C102 C103 1.428(4) . ?
C102 C112 1.495(4) . ?
C9 C10 1.423(4) . ?
C9 C8 1.377(4) . ?
C9 C21 1.547(4) . ?
C107 C108 1.425(4) . ?
C107 C106 1.430(4) . ?
C107 C117 1.484(4) . ?
C108 C109 1.424(4) . ?
C108 C118 1.492(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C101 C100 1.427(4) . ?
C101 C111 1.493(4) . ?
C8 H8 0.9500 . ?
C106 C105 1.426(5) . ?
C106 C116 1.494(4) . ?
C16 C15 1.430(4) . ?
C103 C104 1.425(4) . ?
C103 C113 1.497(4) . ?
C109 C105 1.424(5) . ?
C109 C119 1.499(5) . ?
C21 C23 1.535(4) . ?
C21 C22 1.533(5) . ?
C21 C24 1.530(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.405(4) . ?
C14 C15 1.380(4) . ?
C104 C100 1.429(5) . ?
C104 C114 1.498(5) . ?
C13 C25 1.528(4) . ?
C17 C19 1.549(11) . ?
C17 C18 1.525(11) . ?
C17 C20 1.507(12) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C15 C29 1.544(4) . ?
C105 C115 1.507(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 C30 1.546(4) . ?
C29 C31 1.525(5) . ?
C29 C32 1.540(4) . ?
C100 C110 1.504(4) . ?
C25 C27 1.530(5) . ?
C25 C26 1.532(5) . ?
C25 C28 1.541(5) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C113 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C111 H11P 0.9800 . ?
C111 H11Q 0.9800 . ?
C111 H11R 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C01H H01A 0.9800 . ?
C01H H01B 0.9800 . ?
C01H H01C 0.9800 . ?
C200 H20G 0.9900 . ?
C200 H20H 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C110 H11V 0.9800 . ?
C110 H11W 0.9800 . ?
C110 H11X 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C114 H11Y 0.9800 . ?
C114 H 0.9800 . ?
C114 HA 0.9800 . ?
C115 H11Z 0.9800 . ?
C115 HB 0.9800 . ?
C115 HC 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A C17A 1.496(11) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C17A 1.530(11) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C17A 1.562(12) . ?

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 Cl1 93.21(6) . . ?
O2 Mo1 C1 81.76(9) . . ?
O1 Mo1 Cl1 87.11(6) . . ?
O1 Mo1 O2 145.93(8) . . ?
O1 Mo1 C1 80.14(9) . . ?
N10 Mo1 Cl1 109.40(9) . . ?
N10 Mo1 O2 104.21(10) . . ?
N10 Mo1 O1 107.77(11) . . ?
N10 Mo1 C1 102.61(11) . . ?
C1 Mo1 Cl1 147.83(8) . . ?
C102 Co1 C107 108.22(12) . . ?
C102 Co1 C108 132.62(12) . . ?
C102 Co1 C106 113.88(13) . . ?
C102 Co1 C103 40.80(12) . . ?
C102 Co1 C104 68.75(13) . . ?
C102 Co1 C105 145.36(13) . . ?
C102 Co1 C100 68.91(12) . . ?
C107 Co1 C104 145.36(13) . . ?
C108 Co1 C107 40.67(11) . . ?
C108 Co1 C106 68.43(12) . . ?
C108 Co1 C103 109.18(12) . . ?
C108 Co1 C104 114.82(12) . . ?
C101 Co1 C102 41.03(12) . . ?
C101 Co1 C107 132.68(12) . . ?
C101 Co1 C108 172.27(13) . . ?
C101 Co1 C106 108.84(12) . . ?
C101 Co1 C103 68.64(12) . . ?
C101 Co1 C109 145.94(13) . . ?
C101 Co1 C104 68.73(13) . . ?
C101 Co1 C105 114.46(13) . . ?
C101 Co1 C100 40.89(13) . . ?
C106 Co1 C107 40.82(12) . . ?
C106 Co1 C103 145.21(13) . . ?
C106 Co1 C104 173.25(14) . . ?
C103 Co1 C107 114.07(12) . . ?
C103 Co1 C104 40.61(13) . . ?
C109 Co1 C102 172.54(13) . . ?
C109 Co1 C107 68.66(12) . . ?
C109 Co1 C108 40.75(12) . . ?
C109 Co1 C106 68.55(13) . . ?
C109 Co1 C103 133.44(13) . . ?
C109 Co1 C104 109.67(13) . . ?
C109 Co1 C105 40.80(13) . . ?
C109 Co1 C100 115.02(13) . . ?
C105 Co1 C107 68.76(13) . . ?
C105 Co1 C108 68.58(12) . . ?
C105 Co1 C106 40.77(13) . . ?
C105 Co1 C103 173.18(14) . . ?
C105 Co1 C104 133.76(14) . . ?
C105 Co1 C100 109.51(13) . . ?
C100 Co1 C107 172.69(13) . . ?
C100 Co1 C108 146.07(13) . . ?
C100 Co1 C106 133.39(13) . . ?
C100 Co1 C103 68.50(13) . . ?
C100 Co1 C104 40.78(13) . . ?
C16 O2 Mo1 123.77(18) . . ?
C10 O1 Mo1 139.85(18) . . ?
N2 N1 C1 114.0(2) . . ?
N2 N1 C11 119.7(2) . . ?
C1 N1 C11 126.3(2) . . ?
N3 N2 N1 103.3(2) . . ?
N2 N3 C2 113.2(2) . . ?
N2 N3 C01H 113.7(2) . . ?
C2 N3 C01H 133.0(3) . . ?
N1 C1 Mo1 124.4(2) . . ?
N1 C1 C2 104.7(2) . . ?
C2 C1 Mo1 130.9(2) . . ?
N3 C2 C1 104.7(2) . . ?
N3 C2 C5 128.3(2) . . ?
C1 C2 C5 127.0(3) . . ?
C7 C6 H6 118.9 . . ?
C7 C6 C5 122.1(3) . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 C17 120.5(5) . . ?
C6 C7 C17A 124.0(5) . . ?
C8 C7 C17 122.4(5) . . ?
C8 C7 C17A 118.7(5) . . ?
C6 C5 C2 122.2(3) . . ?
C6 C5 C10 119.6(3) . . ?
C10 C5 C2 118.2(2) . . ?
C12 C11 N1 117.0(3) . . ?
C12 C11 C16 123.7(3) . . ?
C16 C11 N1 119.3(2) . . ?
C101 C102 Co1 69.36(17) . . ?
C101 C102 C112 126.2(3) . . ?
C103 C102 Co1 69.93(17) . . ?
C103 C102 C101 107.6(3) . . ?
C103 C102 C112 126.2(3) . . ?
C112 C102 Co1 127.0(2) . . ?
C10 C9 C21 120.2(2) . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 C21 121.0(3) . . ?
C108 C107 Co1 69.47(16) . . ?
C108 C107 C106 107.5(3) . . ?
C108 C107 C117 126.1(3) . . ?
C106 C107 Co1 69.42(17) . . ?
C106 C107 C117 126.3(3) . . ?
C117 C107 Co1 127.9(2) . . ?
C107 C108 Co1 69.86(16) . . ?
C107 C108 C118 126.0(3) . . ?
C109 C108 Co1 69.38(17) . . ?
C109 C108 C107 108.3(3) . . ?
C109 C108 C118 125.6(3) . . ?
C118 C108 Co1 128.4(2) . . ?
O1 C10 C5 123.5(3) . . ?
O1 C10 C9 118.4(2) . . ?
C9 C10 C5 118.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C102 C101 Co1 69.61(17) . . ?
C102 C101 C111 125.1(3) . . ?
C100 C101 Co1 69.74(18) . . ?
C100 C101 C102 108.1(3) . . ?
C100 C101 C111 126.8(3) . . ?
C111 C101 Co1 128.3(2) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.0(3) . . ?
C9 C8 H8 118.0 . . ?
C107 C106 Co1 69.76(17) . . ?
C107 C106 C116 125.5(3) . . ?
C105 C106 Co1 69.48(18) . . ?
C105 C106 C107 108.2(3) . . ?
C105 C106 C116 126.3(3) . . ?
C116 C106 Co1 128.6(2) . . ?
O2 C16 C11 122.9(2) . . ?
O2 C16 C15 120.7(3) . . ?
C11 C16 C15 116.4(3) . . ?
C102 C103 Co1 69.27(17) . . ?
C102 C103 C113 125.9(3) . . ?
C104 C103 Co1 69.75(18) . . ?
C104 C103 C102 108.4(3) . . ?
C104 C103 C113 125.7(3) . . ?
C113 C103 Co1 128.3(2) . . ?
C108 C109 Co1 69.87(17) . . ?
C108 C109 C105 108.1(3) . . ?
C108 C109 C119 124.2(3) . . ?
C105 C109 Co1 69.73(18) . . ?
C105 C109 C119 127.7(3) . . ?
C119 C109 Co1 127.2(2) . . ?
C23 C21 C9 109.8(2) . . ?
C22 C21 C9 110.9(3) . . ?
C22 C21 C23 109.9(3) . . ?
C24 C21 C9 111.6(2) . . ?
C24 C21 C23 107.1(3) . . ?
C24 C21 C22 107.5(3) . . ?
C13 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C15 C14 C13 124.9(3) . . ?
C103 C104 Co1 69.64(17) . . ?
C103 C104 C100 107.8(3) . . ?
C103 C104 C114 126.0(3) . . ?
C100 C104 Co1 69.27(18) . . ?
C100 C104 C114 126.1(3) . . ?
C114 C104 Co1 128.1(2) . . ?
C12 C13 C14 116.5(3) . . ?
C12 C13 C25 122.5(3) . . ?
C14 C13 C25 121.0(3) . . ?
C7 C17 C19 109.5(8) . . ?
C18 C17 C7 107.8(7) . . ?
C18 C17 C19 107.0(9) . . ?
C20 C17 C7 112.3(7) . . ?
C20 C17 C19 108.6(9) . . ?
C20 C17 C18 111.5(8) . . ?
C107 C117 H11A 109.5 . . ?
C107 C117 H11B 109.5 . . ?
C107 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C16 C15 C29 120.4(3) . . ?
C14 C15 C16 118.3(3) . . ?
C14 C15 C29 121.2(3) . . ?
C106 C105 Co1 69.75(18) . . ?
C106 C105 C115 126.1(3) . . ?
C109 C105 Co1 69.47(18) . . ?
C109 C105 C106 107.8(3) . . ?
C109 C105 C115 126.0(3) . . ?
C115 C105 Co1 127.8(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C29 C30 110.8(3) . . ?
C31 C29 C15 109.8(3) . . ?
C31 C29 C30 109.4(3) . . ?
C31 C29 C32 107.4(3) . . ?
C32 C29 C15 111.9(3) . . ?
C32 C29 C30 107.5(3) . . ?
C101 C100 Co1 69.37(17) . . ?
C101 C100 C104 108.1(3) . . ?
C101 C100 C110 127.0(3) . . ?
C104 C100 Co1 69.94(18) . . ?
C104 C100 C110 124.9(3) . . ?
C110 C100 Co1 127.4(2) . . ?
C13 C25 C27 109.2(3) . . ?
C13 C25 C26 112.0(3) . . ?
C13 C25 C28 109.5(3) . . ?
C27 C25 C26 108.3(3) . . ?
C27 C25 C28 109.1(3) . . ?
C26 C25 C28 108.8(3) . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C108 C118 H11G 109.5 . . ?
C108 C118 H11H 109.5 . . ?
C108 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C106 C116 H11J 109.5 . . ?
C106 C116 H11K 109.5 . . ?
C106 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C103 C113 H11M 109.5 . . ?
C103 C113 H11N 109.5 . . ?
C103 C113 H11O 109.5 . . ?
H11M C113 H11N 109.5 . . ?
H11M C113 H11O 109.5 . . ?
H11N C113 H11O 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C101 C111 H11P 109.5 . . ?
C101 C111 H11Q 109.5 . . ?
C101 C111 H11R 109.5 . . ?
H11P C111 H11Q 109.5 . . ?
H11P C111 H11R 109.5 . . ?
H11Q C111 H11R 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C01H H01A 109.5 . . ?
N3 C01H H01B 109.5 . . ?
N3 C01H H01C 109.5 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
Cl21 C200 Cl20 109.9(2) . . ?
Cl21 C200 H20G 109.7 . . ?
Cl21 C200 H20H 109.7 . . ?
Cl20 C200 H20G 109.7 . . ?
Cl20 C200 H20H 109.7 . . ?
H20G C200 H20H 108.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C109 C119 H11S 109.5 . . ?
C109 C119 H11T 109.5 . . ?
C109 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
C100 C110 H11V 109.5 . . ?
C100 C110 H11W 109.5 . . ?
C100 C110 H11X 109.5 . . ?
H11V C110 H11W 109.5 . . ?
H11V C110 H11X 109.5 . . ?
H11W C110 H11X 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C104 C114 H11Y 109.5 . . ?
C104 C114 H 109.5 . . ?
C104 C114 HA 109.5 . . ?
H11Y C114 H 109.5 . . ?
H11Y C114 HA 109.5 . . ?
H C114 HA 109.5 . . ?
C105 C115 H11Z 109.5 . . ?
C105 C115 HB 109.5 . . ?
C105 C115 HC 109.5 . . ?
H11Z C115 HB 109.5 . . ?
H11Z C115 HC 109.5 . . ?
HB C115 HC 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
C7 C17A C20A 109.3(7) . . ?
C18A C17A C7 109.8(8) . . ?
C18A C17A C19A 111.4(9) . . ?
C18A C17A C20A 108.5(9) . . ?
C19A C17A C7 111.9(9) . . ?
C19A C17A C20A 105.8(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
Mo1 O2 C16 C11 44.8(3) . . . . ?
Mo1 O2 C16 C15 -136.3(2) . . . . ?
Mo1 O1 C10 C5 -9.7(5) . . . . ?
Mo1 O1 C10 C9 170.8(2) . . . . ?
Mo1 C1 C2 N3 -178.8(2) . . . . ?
Mo1 C1 C2 C5 0.0(5) . . . . ?
Co1 C102 C101 C100 59.4(2) . . . . ?
Co1 C102 C101 C111 -123.1(3) . . . . ?
Co1 C102 C103 C104 -58.9(2) . . . . ?
Co1 C102 C103 C113 123.0(3) . . . . ?
Co1 C107 C108 C109 58.9(2) . . . . ?
Co1 C107 C108 C118 -123.5(3) . . . . ?
Co1 C107 C106 C105 -59.0(2) . . . . ?
Co1 C107 C106 C116 123.7(3) . . . . ?
Co1 C108 C109 C105 59.5(2) . . . . ?
Co1 C108 C109 C119 -122.0(3) . . . . ?
Co1 C101 C100 C104 59.5(2) . . . . ?
Co1 C101 C100 C110 -122.0(3) . . . . ?
Co1 C106 C105 C109 -59.3(2) . . . . ?
Co1 C106 C105 C115 122.7(3) . . . . ?
Co1 C103 C104 C100 -58.9(2) . . . . ?
Co1 C103 C104 C114 122.9(3) . . . . ?
Co1 C109 C105 C106 59.4(2) . . . . ?
Co1 C109 C105 C115 -122.5(3) . . . . ?
Co1 C104 C100 C101 -59.1(2) . . . . ?
Co1 C104 C100 C110 122.3(3) . . . . ?
O2 C16 C15 C14 178.4(3) . . . . ?
O2 C16 C15 C29 -1.4(4) . . . . ?
N1 N2 N3 C2 0.6(3) . . . . ?
N1 N2 N3 C01H -176.7(2) . . . . ?
N1 C1 C2 N3 2.2(3) . . . . ?
N1 C1 C2 C5 -179.0(3) . . . . ?
N1 C11 C12 C13 -179.4(3) . . . . ?
N1 C11 C16 O2 0.2(4) . . . . ?
N1 C11 C16 C15 -178.8(2) . . . . ?
N2 N1 C1 Mo1 178.82(19) . . . . ?
N2 N1 C1 C2 -2.1(3) . . . . ?
N2 N1 C11 C12 -21.9(4) . . . . ?
N2 N1 C11 C16 158.8(3) . . . . ?
N2 N3 C2 C1 -1.8(3) . . . . ?
N2 N3 C2 C5 179.4(3) . . . . ?
N3 C2 C5 C6 -4.5(5) . . . . ?
N3 C2 C5 C10 177.3(3) . . . . ?
C1 N1 N2 N3 1.0(3) . . . . ?
C1 N1 C11 C12 155.3(3) . . . . ?
C1 N1 C11 C16 -24.0(4) . . . . ?
C1 C2 C5 C6 177.0(3) . . . . ?
C1 C2 C5 C10 -1.3(5) . . . . ?
C2 C5 C10 O1 5.4(4) . . . . ?
C2 C5 C10 C9 -175.2(3) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C6 C7 C17 C19 162.1(9) . . . . ?
C6 C7 C17 C18 -81.9(9) . . . . ?
C6 C7 C17 C20 41.4(12) . . . . ?
C6 C7 C17A C18A -106.6(9) . . . . ?
C6 C7 C17A C19A 129.2(10) . . . . ?
C6 C7 C17A C20A 12.3(11) . . . . ?
C6 C5 C10 O1 -173.0(3) . . . . ?
C6 C5 C10 C9 6.5(4) . . . . ?
C7 C6 C5 C2 179.4(3) . . . . ?
C7 C6 C5 C10 -2.4(4) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C17 178.4(5) . . . . ?
C5 C6 C7 C17A 173.6(6) . . . . ?
C11 N1 N2 N3 178.5(2) . . . . ?
C11 N1 C1 Mo1 1.5(4) . . . . ?
C11 N1 C1 C2 -179.4(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C11 C12 C13 C25 176.5(3) . . . . ?
C11 C16 C15 C14 -2.6(4) . . . . ?
C11 C16 C15 C29 177.6(3) . . . . ?
C102 C101 C100 Co1 -59.3(2) . . . . ?
C102 C101 C100 C104 0.2(3) . . . . ?
C102 C101 C100 C110 178.7(3) . . . . ?
C102 C103 C104 Co1 58.7(2) . . . . ?
C102 C103 C104 C100 -0.3(4) . . . . ?
C102 C103 C104 C114 -178.5(3) . . . . ?
C107 C108 C109 Co1 -59.2(2) . . . . ?
C107 C108 C109 C105 0.3(3) . . . . ?
C107 C108 C109 C119 178.8(3) . . . . ?
C107 C106 C105 Co1 59.2(2) . . . . ?
C107 C106 C105 C109 0.0(3) . . . . ?
C107 C106 C105 C115 -178.1(3) . . . . ?
C108 C107 C106 Co1 59.2(2) . . . . ?
C108 C107 C106 C105 0.2(3) . . . . ?
C108 C107 C106 C116 -177.1(3) . . . . ?
C108 C109 C105 Co1 -59.6(2) . . . . ?
C108 C109 C105 C106 -0.1(4) . . . . ?
C108 C109 C105 C115 178.0(3) . . . . ?
C10 C9 C8 C7 1.9(5) . . . . ?
C10 C9 C21 C23 -58.0(4) . . . . ?
C10 C9 C21 C22 63.6(4) . . . . ?
C10 C9 C21 C24 -176.6(3) . . . . ?
C12 C11 C16 O2 -179.1(3) . . . . ?
C12 C11 C16 C15 1.9(4) . . . . ?
C12 C13 C25 C27 -110.2(3) . . . . ?
C12 C13 C25 C26 9.7(5) . . . . ?
C12 C13 C25 C28 130.5(3) . . . . ?
C101 C102 C103 Co1 59.3(2) . . . . ?
C101 C102 C103 C104 0.4(3) . . . . ?
C101 C102 C103 C113 -177.7(3) . . . . ?
C8 C7 C17 C19 -17.5(13) . . . . ?
C8 C7 C17 C18 98.6(9) . . . . ?
C8 C7 C17 C20 -138.1(10) . . . . ?
C8 C7 C17A C18A 69.0(10) . . . . ?
C8 C7 C17A C19A -55.2(12) . . . . ?
C8 C7 C17A C20A -172.1(7) . . . . ?
C8 C9 C10 O1 173.3(3) . . . . ?
C8 C9 C10 C5 -6.2(4) . . . . ?
C8 C9 C21 C23 121.5(3) . . . . ?
C8 C9 C21 C22 -116.9(3) . . . . ?
C8 C9 C21 C24 3.0(4) . . . . ?
C106 C107 C108 Co1 -59.2(2) . . . . ?
C106 C107 C108 C109 -0.3(3) . . . . ?
C106 C107 C108 C118 177.3(3) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C16 C15 C29 C30 58.5(4) . . . . ?
C16 C15 C29 C31 -62.4(4) . . . . ?
C16 C15 C29 C32 178.5(3) . . . . ?
C103 C102 C101 Co1 -59.7(2) . . . . ?
C103 C102 C101 C100 -0.4(3) . . . . ?
C103 C102 C101 C111 177.2(3) . . . . ?
C103 C104 C100 Co1 59.2(2) . . . . ?
C103 C104 C100 C101 0.1(4) . . . . ?
C103 C104 C100 C110 -178.5(3) . . . . ?
C21 C9 C10 O1 -7.2(4) . . . . ?
C21 C9 C10 C5 173.3(3) . . . . ?
C21 C9 C8 C7 -177.7(3) . . . . ?
C14 C13 C25 C27 67.2(4) . . . . ?
C14 C13 C25 C26 -172.8(3) . . . . ?
C14 C13 C25 C28 -52.1(4) . . . . ?
C14 C15 C29 C30 -121.3(3) . . . . ?
C14 C15 C29 C31 117.8(3) . . . . ?
C14 C15 C29 C32 -1.3(4) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C13 C14 C15 C29 -178.5(3) . . . . ?
C17 C7 C8 C9 -178.1(6) . . . . ?
C117 C107 C108 Co1 122.6(3) . . . . ?
C117 C107 C108 C109 -178.5(3) . . . . ?
C117 C107 C108 C118 -1.0(5) . . . . ?
C117 C107 C106 Co1 -122.5(3) . . . . ?
C117 C107 C106 C105 178.5(3) . . . . ?
C117 C107 C106 C116 1.2(5) . . . . ?
C15 C14 C13 C12 0.2(5) . . . . ?
C15 C14 C13 C25 -177.3(3) . . . . ?
C112 C102 C101 Co1 121.4(3) . . . . ?
C112 C102 C101 C100 -179.3(3) . . . . ?
C112 C102 C101 C111 -1.8(5) . . . . ?
C112 C102 C103 Co1 -121.7(3) . . . . ?
C112 C102 C103 C104 179.3(3) . . . . ?
C112 C102 C103 C113 1.2(5) . . . . ?
C118 C108 C109 Co1 123.2(3) . . . . ?
C118 C108 C109 C105 -177.3(3) . . . . ?
C118 C108 C109 C119 1.2(5) . . . . ?
C116 C106 C105 Co1 -123.5(3) . . . . ?
C116 C106 C105 C109 177.2(3) . . . . ?
C116 C106 C105 C115 -0.9(5) . . . . ?
C113 C103 C104 Co1 -123.3(3) . . . . ?
C113 C103 C104 C100 177.8(3) . . . . ?
C113 C103 C104 C114 -0.4(5) . . . . ?
C111 C101 C100 Co1 123.3(3) . . . . ?
C111 C101 C100 C104 -177.3(3) . . . . ?
C111 C101 C100 C110 1.3(5) . . . . ?
C01H N3 C2 C1 174.8(3) . . . . ?
C01H N3 C2 C5 -4.0(5) . . . . ?
C119 C109 C105 Co1 122.0(4) . . . . ?
C119 C109 C105 C106 -178.6(3) . . . . ?
C119 C109 C105 C115 -0.5(5) . . . . ?
C114 C104 C100 Co1 -122.7(3) . . . . ?
C114 C104 C100 C101 178.2(3) . . . . ?
C114 C104 C100 C110 -0.4(5) . . . . ?
C17A C7 C8 C9 -173.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_199n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364768'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H59 Mo N3 O3, 0.5[C5H12], 0.7[C5H12]'
_chemical_formula_sum            'C60 H73.40 Mo N3 O3'
_chemical_formula_weight         980.55
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.5078(7)
_cell_length_b                   28.4083(15)
_cell_length_c                   13.9736(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.292(2)
_cell_angle_gamma                90
_cell_volume                     5339.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8486.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            107140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7267
_reflns_number_total             9449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+10.4378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C9(H9), C15(H15), C46(H46), C5(H5), C3(H3), C52(H52), C4(H4),
 C17(H17), C11(H11), C57(H57), C45(H45), C6(H6), C42(H42), C56(H56), C54(H54),
 C51(H51), C44(H44), C43(H43), C48(H48), C55(H55), C50(H50), C49(H49)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55115(3) 0.58226(2) 0.30136(2) 0.03366(12) Uani 1 1 d . . . . .
O1 O 0.46212(19) 0.62565(9) 0.22689(17) 0.0358(6) Uani 1 1 d . . . . .
O40 O 0.51486(19) 0.60305(9) 0.42484(18) 0.0348(6) Uani 1 1 d . . . . .
O2 O 0.6863(2) 0.56531(9) 0.34875(18) 0.0377(6) Uani 1 1 d . . . . .
N2 N 0.7305(2) 0.58593(11) 0.1680(2) 0.0338(7) Uani 1 1 d . . . . .
N1 N 0.6024(2) 0.62284(11) 0.0988(2) 0.0337(7) Uani 1 1 d . . . . .
N10 N 0.4983(3) 0.53097(12) 0.2796(2) 0.0444(9) Uani 1 1 d . . . . .
C13 C 0.4294(3) 0.63011(13) 0.1327(3) 0.0332(8) Uani 1 1 d . . . . .
C19 C 0.7592(3) 0.53978(13) 0.3135(3) 0.0338(9) Uani 1 1 d . . . . .
C14 C 0.7864(3) 0.54966(13) 0.2223(3) 0.0345(9) Uani 1 1 d . . . . .
C8 C 0.4995(3) 0.63076(14) 0.0654(3) 0.0344(9) Uani 1 1 d . . . . .
C1 C 0.6309(3) 0.59212(13) 0.1703(3) 0.0349(9) Uani 1 1 d . . . . .
C53 C 0.6036(3) 0.63209(14) 0.5685(3) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.7667(3) 0.61562(14) 0.0987(3) 0.0361(9) Uani 1 1 d . . . . .
C41 C 0.4550(3) 0.67327(14) 0.4967(3) 0.0355(9) Uani 1 1 d . . . . .
C10 C 0.3738(3) 0.64104(15) -0.0658(3) 0.0405(10) Uani 1 1 d . . . . .
C40 C 0.5468(3) 0.64603(13) 0.4733(3) 0.0348(9) Uani 1 1 d . . . . .
C58 C 0.5822(3) 0.58963(14) 0.6126(3) 0.0393(9) Uani 1 1 d . . . . .
H58 H 0.5364 0.5683 0.5804 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6852(3) 0.63923(14) 0.0548(3) 0.0338(9) Uani 1 1 d . . . . .
C18 C 0.8105(3) 0.50406(14) 0.3681(3) 0.0384(9) Uani 1 1 d . . . . .
C9 C 0.4725(3) 0.63535(14) -0.0317(3) 0.0368(9) Uani 1 1 d . . . . .
H9 H 0.5221 0.6346 -0.0757 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8567(3) 0.52427(14) 0.1796(3) 0.0360(9) Uani 1 1 d . . . . .
H15 H 0.8710 0.5314 0.1158 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7872(3) 0.49340(16) 0.4707(3) 0.0466(11) Uani 1 1 d . . . . .
C16 C 0.9070(3) 0.48798(14) 0.2304(3) 0.0374(9) Uani 1 1 d . . . . .
C47 C 0.6100(3) 0.67396(14) 0.4057(3) 0.0393(9) Uani 1 1 d . . . . .
C46 C 0.4645(3) 0.71906(15) 0.5314(3) 0.0412(10) Uani 1 1 d . . . . .
H46 H 0.5285 0.7332 0.5398 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9869(3) 0.45969(15) 0.1840(3) 0.0420(10) Uani 1 1 d . . . . .
C5 C 0.7914(3) 0.68502(16) -0.0326(3) 0.0459(10) Uani 1 1 d . . . . .
H5 H 0.8015 0.7091 -0.0779 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8632(3) 0.62593(15) 0.0782(3) 0.0425(10) Uani 1 1 d . . . . .
H3 H 0.9190 0.6096 0.1083 0.051 Uiso 1 1 calc R U . . .
C52 C 0.5636(3) 0.70611(15) 0.3391(3) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.4951 0.7133 0.3413 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8735(3) 0.66118(17) 0.0117(3) 0.0493(11) Uani 1 1 d . . . . .
H4 H 0.9382 0.6694 -0.0042 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8830(3) 0.47942(14) 0.3231(3) 0.0388(9) Uani 1 1 d . . . . .
H17 H 0.9181 0.4552 0.3585 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3047(3) 0.64068(16) 0.0028(3) 0.0442(10) Uani 1 1 d . . . . .
H11 H 0.2365 0.6441 -0.0194 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3287(3) 0.63562(14) 0.1012(3) 0.0386(9) Uani 1 1 d . . . . .
C57 C 0.6273(3) 0.57824(16) 0.7033(3) 0.0457(10) Uani 1 1 d . . . . .
H57 H 0.6124 0.5491 0.7320 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2488(3) 0.63683(16) 0.1730(3) 0.0444(10) Uani 1 1 d . . . . .
C45 C 0.3824(4) 0.74416(16) 0.5536(3) 0.0500(11) Uani 1 1 d . . . . .
H45 H 0.3900 0.7756 0.5764 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6965(3) 0.67460(15) -0.0125(3) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.6407 0.6908 -0.0430 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3621(3) 0.65298(15) 0.4869(3) 0.0418(10) Uani 1 1 d . . . . .
H42 H 0.3547 0.6215 0.4646 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6929(3) 0.60863(16) 0.7517(3) 0.0489(11) Uani 1 1 d . . . . .
H56 H 0.7231 0.6009 0.8138 0.059 Uiso 1 1 calc R U . . .
C54 C 0.6713(3) 0.66242(15) 0.6191(3) 0.0446(10) Uani 1 1 d . . . . .
H54 H 0.6875 0.6915 0.5908 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8107(4) 0.53760(18) 0.5340(3) 0.0582(13) Uani 1 1 d . . . . .
H34A H 0.8813 0.5455 0.5340 0.087 Uiso 1 1 calc R U . . .
H34B H 0.7954 0.5311 0.5999 0.087 Uiso 1 1 calc R U . . .
H34C H 0.7702 0.5641 0.5081 0.087 Uiso 1 1 calc R U . . .
C51 C 0.6164(4) 0.72756(17) 0.2702(3) 0.0549(12) Uani 1 1 d . . . . .
H51 H 0.5840 0.7492 0.2260 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2688(3) 0.67769(18) 0.2431(3) 0.0518(12) Uani 1 1 d . . . . .
H26A H 0.3349 0.6739 0.2777 0.078 Uiso 1 1 calc R U . . .
H26B H 0.2184 0.6779 0.2892 0.078 Uiso 1 1 calc R U . . .
H26C H 0.2662 0.7074 0.2075 0.078 Uiso 1 1 calc R U . . .
C31 C 1.0170(3) 0.41514(16) 0.2404(3) 0.0494(11) Uani 1 1 d . . . . .
H31A H 1.0494 0.4238 0.3037 0.074 Uiso 1 1 calc R U . . .
H31B H 1.0633 0.3968 0.2053 0.074 Uiso 1 1 calc R U . . .
H31C H 0.9577 0.3962 0.2486 0.074 Uiso 1 1 calc R U . . .
C44 C 0.2886(4) 0.72371(17) 0.5428(3) 0.0527(12) Uani 1 1 d . . . . .
H44 H 0.2319 0.7410 0.5581 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2493(4) 0.58946(18) 0.2271(4) 0.0598(13) Uani 1 1 d . . . . .
H27A H 0.2381 0.5637 0.1806 0.090 Uiso 1 1 calc R U . . .
H27B H 0.1963 0.5894 0.2705 0.090 Uiso 1 1 calc R U . . .
H27C H 0.3137 0.5851 0.2644 0.090 Uiso 1 1 calc R U . . .
C43 C 0.2784(3) 0.67829(17) 0.5096(3) 0.0485(11) Uani 1 1 d . . . . .
H43 H 0.2146 0.6640 0.5020 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9461(4) 0.44435(17) 0.0818(3) 0.0516(12) Uani 1 1 d . . . . .
H29A H 0.8862 0.4252 0.0855 0.077 Uiso 1 1 calc R U . . .
H29B H 0.9965 0.4258 0.0526 0.077 Uiso 1 1 calc R U . . .
H29C H 0.9296 0.4723 0.0424 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7094(3) 0.66486(16) 0.4011(3) 0.0477(11) Uani 1 1 d . . . . .
H48 H 0.7429 0.6439 0.4461 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3429(3) 0.64663(19) -0.1732(3) 0.0523(12) Uani 1 1 d . . . . .
C55 C 0.7146(4) 0.65112(17) 0.7083(3) 0.0542(12) Uani 1 1 d . . . . .
H55 H 0.7600 0.6725 0.7412 0.065 Uiso 1 1 calc R U . . .
C50 C 0.7138(4) 0.71764(18) 0.2659(4) 0.0612(14) Uani 1 1 d . . . . .
H50 H 0.7495 0.7322 0.2184 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8534(4) 0.45348(19) 0.5156(3) 0.0648(15) Uani 1 1 d . . . . .
H35A H 0.8417 0.4247 0.4775 0.097 Uiso 1 1 calc R U . . .
H35B H 0.8372 0.4478 0.5815 0.097 Uiso 1 1 calc R U . . .
H35C H 0.9235 0.4626 0.5163 0.097 Uiso 1 1 calc R U . . .
C25 C 0.1437(3) 0.6441(2) 0.1232(4) 0.0632(14) Uani 1 1 d . . . . .
H25A H 0.1413 0.6737 0.0872 0.095 Uiso 1 1 calc R U . . .
H25B H 0.0957 0.6452 0.1717 0.095 Uiso 1 1 calc R U . . .
H25C H 0.1270 0.6179 0.0790 0.095 Uiso 1 1 calc R U . . .
C30 C 1.0793(3) 0.49024(17) 0.1785(4) 0.0538(12) Uani 1 1 d . . . . .
H30A H 1.0620 0.5181 0.1392 0.081 Uiso 1 1 calc R U . . .
H30B H 1.1305 0.4721 0.1494 0.081 Uiso 1 1 calc R U . . .
H30C H 1.1047 0.5001 0.2434 0.081 Uiso 1 1 calc R U . . .
C33 C 0.6779(4) 0.47894(18) 0.4742(4) 0.0597(13) Uani 1 1 d . . . . .
H33A H 0.6347 0.5054 0.4536 0.090 Uiso 1 1 calc R U . . .
H33B H 0.6665 0.4700 0.5400 0.090 Uiso 1 1 calc R U . . .
H33C H 0.6629 0.4521 0.4312 0.090 Uiso 1 1 calc R U . . .
C49 C 0.7619(4) 0.68616(18) 0.3310(4) 0.0602(13) Uani 1 1 d . . . . .
H49 H 0.8303 0.6792 0.3277 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4231(4) 0.6682(3) -0.2253(4) 0.084(2) Uani 1 1 d . . . . .
H22A H 0.4277 0.7019 -0.2106 0.125 Uiso 1 1 calc R U . . .
H22B H 0.4076 0.6639 -0.2946 0.125 Uiso 1 1 calc R U . . .
H22C H 0.4866 0.6530 -0.2049 0.125 Uiso 1 1 calc R U . . .
C21 C 0.2477(5) 0.6697(4) -0.1915(4) 0.140(4) Uani 1 1 d . . . . .
H21A H 0.2005 0.6562 -0.1499 0.210 Uiso 1 1 calc R U . . .
H21B H 0.2226 0.6652 -0.2590 0.210 Uiso 1 1 calc R U . . .
H21C H 0.2554 0.7035 -0.1782 0.210 Uiso 1 1 calc R U . . .
C23 C 0.3317(7) 0.5957(3) -0.2168(5) 0.127(3) Uani 1 1 d . . . . .
H23A H 0.3904 0.5770 -0.1951 0.191 Uiso 1 1 calc R U . . .
H23B H 0.3253 0.5976 -0.2871 0.191 Uiso 1 1 calc R U . . .
H23C H 0.2722 0.5807 -0.1952 0.191 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 1.954(3) . ?
Mo1 O40 1.929(2) . ?
Mo1 O2 1.945(3) . ?
Mo1 N10 1.639(3) . ?
Mo1 C1 2.227(4) . ?
O1 C13 1.356(4) . ?
O40 C40 1.443(4) . ?
O2 C19 1.351(5) . ?
N2 C14 1.450(5) . ?
N2 C1 1.360(5) . ?
N2 C2 1.405(5) . ?
N1 C8 1.443(5) . ?
N1 C1 1.355(5) . ?
N1 C7 1.405(5) . ?
C13 C8 1.395(5) . ?
C13 C12 1.399(5) . ?
C19 C14 1.388(5) . ?
C19 C18 1.412(5) . ?
C14 C15 1.372(5) . ?
C8 C9 1.378(5) . ?
C53 C40 1.526(5) . ?
C53 C58 1.397(6) . ?
C53 C54 1.400(6) . ?
C2 C7 1.382(5) . ?
C2 C3 1.392(6) . ?
C41 C40 1.523(5) . ?
C41 C46 1.390(6) . ?
C41 C42 1.376(6) . ?
C10 C9 1.383(6) . ?
C10 C11 1.398(6) . ?
C10 C20 1.529(6) . ?
C40 C47 1.548(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.392(6) . ?
C7 C6 1.394(5) . ?
C18 C32 1.526(6) . ?
C18 C17 1.399(6) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C32 C34 1.552(7) . ?
C32 C35 1.542(6) . ?
C32 C33 1.538(7) . ?
C16 C28 1.537(6) . ?
C16 C17 1.385(6) . ?
C47 C52 1.409(6) . ?
C47 C48 1.375(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.378(6) . ?
C28 C31 1.526(6) . ?
C28 C29 1.546(6) . ?
C28 C30 1.528(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(6) . ?
C5 C6 1.370(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.391(6) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C12 C24 1.541(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.370(6) . ?
C24 C26 1.527(6) . ?
C24 C27 1.543(6) . ?
C24 C25 1.536(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.390(7) . ?
C6 H6 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.400(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.366(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.352(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.373(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C43 H43 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.399(6) . ?
C20 C22 1.491(7) . ?
C20 C21 1.446(8) . ?
C20 C23 1.572(9) . ?
C55 H55 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.393(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C49 H49 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 Mo1 C1 78.66(12) . . ?
O40 Mo1 O1 95.08(11) . . ?
O40 Mo1 O2 94.55(11) . . ?
O40 Mo1 C1 151.56(13) . . ?
O2 Mo1 O1 148.22(11) . . ?
O2 Mo1 C1 78.51(13) . . ?
N10 Mo1 O1 103.04(15) . . ?
N10 Mo1 O40 107.22(14) . . ?
N10 Mo1 O2 102.86(15) . . ?
N10 Mo1 C1 101.22(15) . . ?
C13 O1 Mo1 134.9(2) . . ?
C40 O40 Mo1 126.1(2) . . ?
C19 O2 Mo1 134.5(2) . . ?
C1 N2 C14 123.2(3) . . ?
C1 N2 C2 110.2(3) . . ?
C2 N2 C14 126.2(3) . . ?
C1 N1 C8 122.6(3) . . ?
C1 N1 C7 110.7(3) . . ?
C7 N1 C8 126.1(3) . . ?
O1 C13 C8 118.3(3) . . ?
O1 C13 C12 122.4(3) . . ?
C8 C13 C12 119.2(3) . . ?
O2 C19 C14 119.3(3) . . ?
O2 C19 C18 121.8(3) . . ?
C14 C19 C18 118.9(4) . . ?
C19 C14 N2 117.1(3) . . ?
C15 C14 N2 119.6(3) . . ?
C15 C14 C19 123.1(4) . . ?
C13 C8 N1 118.3(3) . . ?
C9 C8 N1 119.6(3) . . ?
C9 C8 C13 122.0(4) . . ?
N2 C1 Mo1 123.9(3) . . ?
N1 C1 Mo1 124.1(3) . . ?
N1 C1 N2 106.3(3) . . ?
C58 C53 C40 120.1(4) . . ?
C58 C53 C54 117.4(4) . . ?
C54 C53 C40 122.2(4) . . ?
C7 C2 N2 106.5(3) . . ?
C7 C2 C3 121.9(4) . . ?
C3 C2 N2 131.3(4) . . ?
C46 C41 C40 119.9(4) . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 C46 118.8(4) . . ?
C9 C10 C11 116.5(4) . . ?
C9 C10 C20 121.2(4) . . ?
C11 C10 C20 122.3(4) . . ?
O40 C40 C53 107.1(3) . . ?
O40 C40 C41 108.5(3) . . ?
O40 C40 C47 107.8(3) . . ?
C53 C40 C47 113.8(3) . . ?
C41 C40 C53 107.3(3) . . ?
C41 C40 C47 112.1(3) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(4) . . ?
C57 C58 H58 119.6 . . ?
C2 C7 N1 106.1(3) . . ?
C2 C7 C6 121.2(4) . . ?
C6 C7 N1 132.4(4) . . ?
C19 C18 C32 121.1(4) . . ?
C17 C18 C19 116.5(4) . . ?
C17 C18 C32 122.4(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C18 C32 C34 109.0(4) . . ?
C18 C32 C35 111.5(4) . . ?
C18 C32 C33 111.4(4) . . ?
C35 C32 C34 106.4(4) . . ?
C33 C32 C34 110.1(4) . . ?
C33 C32 C35 108.2(4) . . ?
C15 C16 C28 120.0(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C28 122.5(4) . . ?
C52 C47 C40 119.9(4) . . ?
C48 C47 C40 121.9(4) . . ?
C48 C47 C52 117.9(4) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C16 C28 C29 109.4(3) . . ?
C31 C28 C16 112.3(4) . . ?
C31 C28 C29 107.4(4) . . ?
C31 C28 C30 108.5(4) . . ?
C30 C28 C16 109.5(4) . . ?
C30 C28 C29 109.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 H3 121.8 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C18 C17 H17 117.7 . . ?
C16 C17 C18 124.5(4) . . ?
C16 C17 H17 117.7 . . ?
C10 C11 H11 117.7 . . ?
C12 C11 C10 124.7(4) . . ?
C12 C11 H11 117.7 . . ?
C13 C12 C24 121.1(4) . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 C24 121.9(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 H57 119.6 . . ?
C12 C24 C27 109.1(4) . . ?
C26 C24 C12 110.0(3) . . ?
C26 C24 C27 110.9(4) . . ?
C26 C24 C25 106.9(4) . . ?
C25 C24 C12 112.4(4) . . ?
C25 C24 C27 107.5(4) . . ?
C46 C45 H45 119.9 . . ?
C46 C45 C44 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 H6 121.4 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C57 C56 H56 120.5 . . ?
C57 C56 C55 118.9(4) . . ?
C55 C56 H56 120.5 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C10 C20 C23 107.0(4) . . ?
C22 C20 C10 112.2(4) . . ?
C22 C20 C23 103.8(5) . . ?
C21 C20 C10 112.3(4) . . ?
C21 C20 C22 113.7(5) . . ?
C21 C20 C23 107.3(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 H55 119.6 . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.1(4) . . ?
C49 C50 H50 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Mo1 O1 C13 C8 -51.2(5) . . . . ?
Mo1 O1 C13 C12 131.0(3) . . . . ?
Mo1 O40 C40 C53 -119.4(3) . . . . ?
Mo1 O40 C40 C41 125.1(3) . . . . ?
Mo1 O40 C40 C47 3.5(4) . . . . ?
Mo1 O2 C19 C14 51.6(5) . . . . ?
Mo1 O2 C19 C18 -130.2(3) . . . . ?
O1 C13 C8 N1 4.9(5) . . . . ?
O1 C13 C8 C9 -179.8(3) . . . . ?
O1 C13 C12 C11 178.9(4) . . . . ?
O1 C13 C12 C24 -0.1(6) . . . . ?
O40 C40 C47 C52 89.4(4) . . . . ?
O40 C40 C47 C48 -83.5(5) . . . . ?
O2 C19 C14 N2 -2.9(5) . . . . ?
O2 C19 C14 C15 -177.3(4) . . . . ?
O2 C19 C18 C32 -1.4(6) . . . . ?
O2 C19 C18 C17 178.7(3) . . . . ?
N2 C14 C15 C16 -177.0(3) . . . . ?
N2 C2 C7 N1 -0.3(4) . . . . ?
N2 C2 C7 C6 174.6(4) . . . . ?
N2 C2 C3 C4 -172.8(4) . . . . ?
N1 C8 C9 C10 177.3(4) . . . . ?
N1 C7 C6 C5 172.9(4) . . . . ?
C13 C8 C9 C10 2.1(6) . . . . ?
C13 C12 C24 C26 59.9(5) . . . . ?
C13 C12 C24 C27 -61.9(5) . . . . ?
C13 C12 C24 C25 178.9(4) . . . . ?
C19 C14 C15 C16 -2.8(6) . . . . ?
C19 C18 C32 C34 -62.2(5) . . . . ?
C19 C18 C32 C35 -179.4(4) . . . . ?
C19 C18 C32 C33 59.6(5) . . . . ?
C19 C18 C17 C16 0.3(6) . . . . ?
C14 N2 C1 Mo1 36.6(5) . . . . ?
C14 N2 C1 N1 -169.2(3) . . . . ?
C14 N2 C2 C7 170.7(3) . . . . ?
C14 N2 C2 C3 -15.5(7) . . . . ?
C14 C19 C18 C32 176.9(4) . . . . ?
C14 C19 C18 C17 -3.0(6) . . . . ?
C14 C15 C16 C28 -179.2(4) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C8 N1 C1 Mo1 -39.1(5) . . . . ?
C8 N1 C1 N2 166.8(3) . . . . ?
C8 N1 C7 C2 -167.9(3) . . . . ?
C8 N1 C7 C6 18.1(7) . . . . ?
C8 C13 C12 C11 1.1(6) . . . . ?
C8 C13 C12 C24 -177.9(4) . . . . ?
C1 N2 C14 C19 -37.4(5) . . . . ?
C1 N2 C14 C15 137.1(4) . . . . ?
C1 N2 C2 C7 -2.4(4) . . . . ?
C1 N2 C2 C3 171.3(4) . . . . ?
C1 N1 C8 C13 36.5(5) . . . . ?
C1 N1 C8 C9 -138.9(4) . . . . ?
C1 N1 C7 C2 2.9(4) . . . . ?
C1 N1 C7 C6 -171.1(4) . . . . ?
C53 C40 C47 C52 -152.0(4) . . . . ?
C53 C40 C47 C48 35.1(5) . . . . ?
C53 C58 C57 C56 0.7(6) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C2 N2 C14 C19 150.3(4) . . . . ?
C2 N2 C14 C15 -35.2(6) . . . . ?
C2 N2 C1 Mo1 -150.0(3) . . . . ?
C2 N2 C1 N1 4.2(4) . . . . ?
C2 C7 C6 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C41 C40 C47 C52 -29.9(5) . . . . ?
C41 C40 C47 C48 157.2(4) . . . . ?
C41 C46 C45 C44 0.8(6) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C10 C11 C12 C24 178.4(4) . . . . ?
C40 C53 C58 C57 -174.5(4) . . . . ?
C40 C53 C54 C55 173.9(4) . . . . ?
C40 C41 C46 C45 -179.6(4) . . . . ?
C40 C41 C42 C43 179.4(4) . . . . ?
C40 C47 C52 C51 -172.5(4) . . . . ?
C40 C47 C48 C49 171.6(4) . . . . ?
C58 C53 C40 O40 -27.1(5) . . . . ?
C58 C53 C40 C41 89.2(4) . . . . ?
C58 C53 C40 C47 -146.1(4) . . . . ?
C58 C53 C54 C55 -0.3(6) . . . . ?
C58 C57 C56 C55 -0.6(7) . . . . ?
C7 N1 C8 C13 -153.7(4) . . . . ?
C7 N1 C8 C9 30.9(6) . . . . ?
C7 N1 C1 Mo1 149.8(3) . . . . ?
C7 N1 C1 N2 -4.4(4) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C18 C19 C14 N2 178.8(3) . . . . ?
C18 C19 C14 C15 4.4(6) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C9 C10 C20 C22 -28.0(7) . . . . ?
C9 C10 C20 C21 -157.5(6) . . . . ?
C9 C10 C20 C23 85.1(6) . . . . ?
C15 C16 C28 C31 -167.3(4) . . . . ?
C15 C16 C28 C29 -48.1(5) . . . . ?
C15 C16 C28 C30 72.1(5) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C32 C18 C17 C16 -179.7(4) . . . . ?
C47 C52 C51 C50 0.2(7) . . . . ?
C47 C48 C49 C50 1.2(7) . . . . ?
C46 C41 C40 O40 -170.9(3) . . . . ?
C46 C41 C40 C53 73.7(4) . . . . ?
C46 C41 C40 C47 -52.0(5) . . . . ?
C46 C41 C42 C43 1.2(6) . . . . ?
C46 C45 C44 C43 -0.1(7) . . . . ?
C28 C16 C17 C18 -179.6(4) . . . . ?
C3 C2 C7 N1 -174.8(4) . . . . ?
C3 C2 C7 C6 0.1(6) . . . . ?
C52 C47 C48 C49 -1.4(6) . . . . ?
C52 C51 C50 C49 -0.5(7) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C17 C18 C32 C34 117.7(4) . . . . ?
C17 C18 C32 C35 0.5(6) . . . . ?
C17 C18 C32 C33 -120.5(4) . . . . ?
C17 C16 C28 C31 13.7(5) . . . . ?
C17 C16 C28 C29 132.9(4) . . . . ?
C17 C16 C28 C30 -106.9(4) . . . . ?
C11 C10 C9 C8 -1.5(6) . . . . ?
C11 C10 C20 C22 152.9(5) . . . . ?
C11 C10 C20 C21 23.5(8) . . . . ?
C11 C10 C20 C23 -93.9(6) . . . . ?
C11 C12 C24 C26 -119.0(4) . . . . ?
C11 C12 C24 C27 119.2(4) . . . . ?
C11 C12 C24 C25 0.0(6) . . . . ?
C12 C13 C8 N1 -177.2(3) . . . . ?
C12 C13 C8 C9 -1.9(6) . . . . ?
C57 C56 C55 C54 0.1(7) . . . . ?
C45 C44 C43 C42 -0.1(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C42 C41 C40 O40 10.9(5) . . . . ?
C42 C41 C40 C53 -104.5(4) . . . . ?
C42 C41 C40 C47 129.8(4) . . . . ?
C42 C41 C46 C45 -1.4(6) . . . . ?
C54 C53 C40 O40 158.9(4) . . . . ?
C54 C53 C40 C41 -84.8(5) . . . . ?
C54 C53 C40 C47 39.9(5) . . . . ?
C54 C53 C58 C57 -0.2(6) . . . . ?
C51 C50 C49 C48 -0.2(7) . . . . ?
C48 C47 C52 C51 0.7(6) . . . . ?
C20 C10 C9 C8 179.4(4) . . . . ?
C20 C10 C11 C12 179.9(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 1354Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C5H12], 0.7[C5H12] per Asymmetric Unit 
which account for 202 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.003 0.250 -0.394 493.2 40.7 '1 C5H12'
2 0.003 0.750 -0.335 493.2 40.7 '1 C5H12'
3 0.500 0.000 0.500 184.3 55.2 '1.4 C5H12'
4 0.500 0.500 0.000 184.3 55.2 '1.4 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_335n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364767'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H55 Mo N3 O2 S, 1[C5H12]'
_chemical_formula_sum            'C49 H67 Mo N3 O2 S'
_chemical_formula_weight         858.05
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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                   37.041(2)
_cell_length_b                   37.041(2)
_cell_length_c                   21.5515(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25608(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      19.919
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8208
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            242159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8512
_reflns_number_total             12577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12577
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
 C28-C31 \\sim C28-C31A
 with sigma of 0.02
 C28-C30 \\sim C28-C30A
 with sigma of 0.02
3. Others
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C6(H6), C11(H11), C17(H17), C3(H3), C5(H5), C4(H4),
 C42(H42), C44(H44)
4.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C46(H46A,
 H46B,H46C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77685(2) 0.75773(2) 0.34215(2) 0.03583(10) Uani 1 1 d . . . . .
S40 S 0.84136(3) 0.78069(3) 0.29270(4) 0.0463(2) Uani 1 1 d . . . . .
O1 O 0.77064(6) 0.70356(7) 0.36303(9) 0.0403(5) Uani 1 1 d . . . . .
O2 O 0.78670(6) 0.80919(7) 0.38135(9) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.70856(7) 0.69665(7) 0.44183(10) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.71551(8) 0.75868(8) 0.44563(10) 0.0362(5) Uani 1 1 d . . . . .
N10 N 0.74841(8) 0.75211(8) 0.28072(11) 0.0420(6) Uani 1 1 d . . . . .
C13 C 0.73909(9) 0.66541(9) 0.37569(12) 0.0340(6) Uani 1 1 d . . . . .
C8 C 0.70740(10) 0.66023(9) 0.41610(12) 0.0366(7) Uani 1 1 d . . . . .
C12 C 0.73767(10) 0.62954(10) 0.34913(13) 0.0386(7) Uani 1 1 d . . . . .
C14 C 0.72487(9) 0.79978(9) 0.42751(12) 0.0351(6) Uani 1 1 d . . . . .
C9 C 0.67402(9) 0.62081(10) 0.43042(13) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.651962 0.618302 0.455932 0.046 Uiso 1 1 calc R U . . .
C19 C 0.76187(10) 0.82474(9) 0.39490(13) 0.0379(7) Uani 1 1 d . . . . .
C7 C 0.68973(9) 0.69858(9) 0.49777(13) 0.0368(7) Uani 1 1 d . . . . .
C16 C 0.70696(10) 0.85385(10) 0.42619(13) 0.0403(7) Uani 1 1 d . . . . .
C15 C 0.69724(10) 0.81348(10) 0.44140(13) 0.0399(7) Uani 1 1 d . . . . .
H15 H 0.671577 0.795277 0.461359 0.048 Uiso 1 1 calc R U . . .
C2 C 0.69405(9) 0.73782(10) 0.49967(13) 0.0378(7) Uani 1 1 d . . . . .
C6 C 0.67353(10) 0.67137(10) 0.54773(13) 0.0439(7) Uani 1 1 d . . . . .
H6 H 0.671455 0.644750 0.546950 0.053 Uiso 1 1 calc R U . . .
C10 C 0.67298(10) 0.58580(10) 0.40780(13) 0.0413(7) Uani 1 1 d . . . . .
C11 C 0.70552(10) 0.59137(10) 0.36759(14) 0.0420(7) Uani 1 1 d . . . . .
H11 H 0.705160 0.567135 0.352293 0.050 Uiso 1 1 calc R U . . .
C1 C 0.72570(9) 0.73391(9) 0.41178(12) 0.0353(6) Uani 1 1 d . . . . .
C17 C 0.74505(10) 0.87904(10) 0.39608(14) 0.0440(7) Uani 1 1 d . . . . .
H17 H 0.752485 0.906976 0.386728 0.053 Uiso 1 1 calc R U . . .
C24 C 0.76982(11) 0.63316(11) 0.30209(14) 0.0489(8) Uani 1 1 d . . . . .
C20 C 0.63947(11) 0.54161(11) 0.42626(15) 0.0497(8) Uani 1 1 d . . . . .
C3 C 0.68180(11) 0.75204(11) 0.55167(14) 0.0468(8) Uani 1 1 d . . . . .
H3 H 0.684853 0.779058 0.553189 0.056 Uiso 1 1 calc R U . . .
C28 C 0.67669(11) 0.86913(11) 0.44128(15) 0.0477(8) Uani 1 1 d D . . . .
C18 C 0.77259(10) 0.86557(10) 0.37909(14) 0.0418(7) Uani 1 1 d . . . . .
C5 C 0.66057(11) 0.68462(11) 0.59855(14) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.648386 0.666319 0.632816 0.059 Uiso 1 1 calc R U . . .
C40 C 0.88058(9) 0.77954(11) 0.33778(14) 0.0450(8) Uani 1 1 d . . . . .
C43 C 0.94905(11) 0.78304(12) 0.39986(17) 0.0566(9) Uani 1 1 d . . . . .
C41 C 0.88531(10) 0.78637(12) 0.40231(15) 0.0495(8) Uani 1 1 d . . . . .
C32 C 0.81327(11) 0.89399(11) 0.34525(17) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.66496(12) 0.72407(12) 0.60071(15) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.656161 0.732227 0.636859 0.064 Uiso 1 1 calc R U . . .
C23 C 0.60445(12) 0.54141(11) 0.46220(18) 0.0618(10) Uani 1 1 d . . . . .
H23A H 0.614537 0.553593 0.503330 0.093 Uiso 1 1 calc R U . . .
H23B H 0.581514 0.512668 0.466761 0.093 Uiso 1 1 calc R U . . .
H23C H 0.594532 0.557837 0.439865 0.093 Uiso 1 1 calc R U . . .
C25 C 0.81398(12) 0.65552(13) 0.33058(19) 0.0672(11) Uani 1 1 d . . . . .
H25A H 0.820692 0.683300 0.344936 0.101 Uiso 1 1 calc R U . . .
H25B H 0.834292 0.658195 0.299141 0.101 Uiso 1 1 calc R U . . .
H25C H 0.814985 0.639266 0.365729 0.101 Uiso 1 1 calc R U . . .
C27 C 0.76902(14) 0.65750(13) 0.24522(15) 0.0648(11) Uani 1 1 d . . . . .
H27A H 0.741178 0.643088 0.226522 0.097 Uiso 1 1 calc R U . . .
H27B H 0.789593 0.659386 0.214859 0.097 Uiso 1 1 calc R U . . .
H27C H 0.775782 0.685613 0.257855 0.097 Uiso 1 1 calc R U . . .
C42 C 0.91900(11) 0.78753(12) 0.43200(16) 0.0554(9) Uani 1 1 d . . . . .
H42 H 0.921667 0.791512 0.475662 0.067 Uiso 1 1 calc R U . . .
C26 C 0.76111(12) 0.59037(11) 0.27948(16) 0.0579(10) Uani 1 1 d . . . . .
H26A H 0.763486 0.574723 0.314379 0.087 Uiso 1 1 calc R U . . .
H26B H 0.781377 0.593973 0.247363 0.087 Uiso 1 1 calc R U . . .
H26C H 0.732880 0.575009 0.262218 0.087 Uiso 1 1 calc R U . . .
C45 C 0.90857(12) 0.77169(14) 0.30556(17) 0.0643(11) Uani 1 1 d . . . . .
C44 C 0.94263(13) 0.77391(16) 0.33795(19) 0.0753(13) Uani 1 1 d . . . . .
H44 H 0.961903 0.768875 0.315946 0.090 Uiso 1 1 calc R U . . .
C22 C 0.66005(14) 0.52350(13) 0.46757(18) 0.0678(11) Uani 1 1 d . . . . .
H22A H 0.682378 0.522608 0.444460 0.102 Uiso 1 1 calc R U . . .
H22B H 0.639207 0.495211 0.480308 0.102 Uiso 1 1 calc R U . . .
H22C H 0.671768 0.541062 0.504434 0.102 Uiso 1 1 calc R U . . .
C21 C 0.62104(13) 0.51450(12) 0.36799(18) 0.0696(11) Uani 1 1 d . . . . .
H21A H 0.610449 0.527878 0.339903 0.104 Uiso 1 1 calc R U . . .
H21B H 0.598178 0.486982 0.380041 0.104 Uiso 1 1 calc R U . . .
H21C H 0.642758 0.511366 0.346904 0.104 Uiso 1 1 calc R U . . .
C47 C 0.98729(12) 0.78834(14) 0.43220(19) 0.0711(12) Uani 1 1 d . . . . .
H47A H 1.010871 0.816128 0.423276 0.107 Uiso 1 1 calc R U . . .
H47B H 0.993643 0.767113 0.417374 0.107 Uiso 1 1 calc R U . . .
H47C H 0.982327 0.785224 0.477051 0.107 Uiso 1 1 calc R U . . .
C46 C 0.85553(13) 0.79299(16) 0.44041(17) 0.0742(13) Uani 1 1 d . . . . .
H46A H 0.851267 0.814522 0.421080 0.111 Uiso 1 1 calc R U . . .
H46B H 0.866915 0.801927 0.482235 0.111 Uiso 1 1 calc R U . . .
H46C H 0.828823 0.766876 0.442959 0.111 Uiso 1 1 calc R U . . .
C34 C 0.85049(13) 0.90091(14) 0.3853(2) 0.0819(13) Uani 1 1 d . . . . .
H34A H 0.849263 0.912683 0.425460 0.123 Uiso 1 1 calc R U . . .
H34B H 0.876518 0.920249 0.364144 0.123 Uiso 1 1 calc R U . . .
H34C H 0.849425 0.874221 0.391912 0.123 Uiso 1 1 calc R U . . .
C35 C 0.81886(15) 0.93718(13) 0.3323(2) 0.0840(14) Uani 1 1 d . . . . .
H35A H 0.795250 0.934204 0.307808 0.126 Uiso 1 1 calc R U . . .
H35B H 0.844794 0.953982 0.309225 0.126 Uiso 1 1 calc R U . . .
H35C H 0.820123 0.950973 0.371744 0.126 Uiso 1 1 calc R U . . .
C33 C 0.81501(14) 0.87580(13) 0.28185(18) 0.0723(12) Uani 1 1 d . . . . .
H33A H 0.814465 0.849314 0.288029 0.108 Uiso 1 1 calc R U . . .
H33B H 0.840756 0.895449 0.260322 0.108 Uiso 1 1 calc R U . . .
H33C H 0.790927 0.871037 0.256838 0.108 Uiso 1 1 calc R U . . .
C48 C 0.90320(15) 0.76132(19) 0.23745(18) 0.0966(18) Uani 1 1 d . . . . .
H48A H 0.874242 0.739864 0.229300 0.145 Uiso 1 1 calc R U . . .
H48B H 0.921833 0.750919 0.225220 0.145 Uiso 1 1 calc R U . . .
H48C H 0.910014 0.786426 0.213492 0.145 Uiso 1 1 calc R U . . .
C29 C 0.6371(2) 0.8451(2) 0.4040(3) 0.055(2) Uani 0.521(6) 1 d D . P A 1
H29A H 0.643700 0.849642 0.359642 0.082 Uiso 0.521(6) 1 calc R U P A 1
H29B H 0.617684 0.854841 0.414733 0.082 Uiso 0.521(6) 1 calc R U P A 1
H29C H 0.624316 0.815343 0.413428 0.082 Uiso 0.521(6) 1 calc R U P A 1
C31 C 0.6927(3) 0.9140(2) 0.4335(4) 0.062(2) Uani 0.521(6) 1 d D . P A 1
H31A H 0.714503 0.929509 0.464280 0.093 Uiso 0.521(6) 1 calc R U P A 1
H31B H 0.669880 0.919901 0.439264 0.093 Uiso 0.521(6) 1 calc R U P A 1
H31C H 0.704274 0.922514 0.391674 0.093 Uiso 0.521(6) 1 calc R U P A 1
C30 C 0.6632(2) 0.8587(2) 0.5120(3) 0.054(2) Uani 0.521(6) 1 d D . P A 1
H30A H 0.649141 0.828506 0.518301 0.082 Uiso 0.521(6) 1 calc R U P A 1
H30B H 0.644206 0.868951 0.522781 0.082 Uiso 0.521(6) 1 calc R U P A 1
H30C H 0.688032 0.872342 0.538440 0.082 Uiso 0.521(6) 1 calc R U P A 1
C29A C 0.6698(4) 0.8887(4) 0.3797(4) 0.084(4) Uani 0.479(6) 1 d D . P A 2
H29D H 0.696828 0.910729 0.364280 0.126 Uiso 0.479(6) 1 calc R U P A 2
H29E H 0.651900 0.900469 0.388816 0.126 Uiso 0.479(6) 1 calc R U P A 2
H29F H 0.656557 0.866897 0.348086 0.126 Uiso 0.479(6) 1 calc R U P A 2
C31A C 0.6979(3) 0.9051(3) 0.4849(4) 0.067(3) Uani 0.479(6) 1 d D . P A 2
H31D H 0.706640 0.896366 0.522176 0.100 Uiso 0.479(6) 1 calc R U P A 2
H31E H 0.678646 0.914861 0.496505 0.100 Uiso 0.479(6) 1 calc R U P A 2
H31F H 0.722480 0.927833 0.464556 0.100 Uiso 0.479(6) 1 calc R U P A 2
C30A C 0.6357(3) 0.8365(3) 0.4640(5) 0.085(3) Uani 0.479(6) 1 d D . P A 2
H30D H 0.623195 0.813785 0.433684 0.127 Uiso 0.479(6) 1 calc R U P A 2
H30E H 0.617432 0.848404 0.469551 0.127 Uiso 0.479(6) 1 calc R U P A 2
H30F H 0.639086 0.825771 0.503729 0.127 Uiso 0.479(6) 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
Mo1 S40 2.3529(8) . ?
Mo1 O1 1.954(2) . ?
Mo1 O2 1.946(2) . ?
Mo1 N10 1.639(2) . ?
Mo1 C1 2.225(3) . ?
S40 C40 1.766(3) . ?
O1 C13 1.336(4) . ?
O2 C19 1.339(4) . ?
N1 C8 1.439(4) . ?
N1 C7 1.412(3) . ?
N1 C1 1.361(4) . ?
N2 C14 1.436(4) . ?
N2 C2 1.404(4) . ?
N2 C1 1.365(4) . ?
C13 C8 1.396(4) . ?
C13 C12 1.424(4) . ?
C8 C9 1.397(4) . ?
C12 C11 1.375(4) . ?
C12 C24 1.518(4) . ?
C14 C19 1.400(4) . ?
C14 C15 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(4) . ?
C19 C18 1.400(4) . ?
C7 C2 1.381(4) . ?
C7 C6 1.389(4) . ?
C16 C15 1.391(4) . ?
C16 C17 1.402(4) . ?
C16 C28 1.522(4) . ?
C15 H15 0.9500 . ?
C2 C3 1.406(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(4) . ?
C10 C11 1.413(4) . ?
C10 C20 1.532(5) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C24 C25 1.544(5) . ?
C24 C27 1.531(5) . ?
C24 C26 1.531(5) . ?
C20 C23 1.508(5) . ?
C20 C22 1.528(5) . ?
C20 C21 1.538(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C28 C29 1.510(7) . ?
C28 C31 1.469(7) . ?
C28 C30 1.589(7) . ?
C28 C29A 1.592(8) . ?
C28 C31A 1.494(8) . ?
C28 C30A 1.473(9) . ?
C18 C32 1.525(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(5) . ?
C40 C41 1.409(4) . ?
C40 C45 1.394(5) . ?
C43 C42 1.390(5) . ?
C43 C44 1.368(5) . ?
C43 C47 1.501(5) . ?
C41 C42 1.384(5) . ?
C41 C46 1.490(5) . ?
C32 C34 1.536(6) . ?
C32 C35 1.532(5) . ?
C32 C33 1.539(5) . ?
C4 H4 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C42 H42 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C45 C44 1.408(5) . ?
C45 C48 1.505(5) . ?
C44 H44 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
O1 Mo1 S40 93.01(6) . . ?
O1 Mo1 C1 78.34(10) . . ?
O2 Mo1 S40 100.57(7) . . ?
O2 Mo1 O1 140.73(8) . . ?
O2 Mo1 C1 78.52(10) . . ?
N10 Mo1 S40 98.74(9) . . ?
N10 Mo1 O1 108.50(11) . . ?
N10 Mo1 O2 105.60(11) . . ?
N10 Mo1 C1 97.39(12) . . ?
C1 Mo1 S40 163.45(8) . . ?
C40 S40 Mo1 116.17(10) . . ?
C13 O1 Mo1 136.43(18) . . ?
C19 O2 Mo1 133.12(19) . . ?
C7 N1 C8 126.3(2) . . ?
C1 N1 C8 123.2(2) . . ?
C1 N1 C7 110.3(2) . . ?
C2 N2 C14 125.4(2) . . ?
C1 N2 C14 124.5(2) . . ?
C1 N2 C2 110.1(2) . . ?
O1 C13 C8 120.2(3) . . ?
O1 C13 C12 120.6(3) . . ?
C8 C13 C12 119.1(3) . . ?
C13 C8 N1 118.9(3) . . ?
C13 C8 C9 121.7(3) . . ?
C9 C8 N1 119.4(3) . . ?
C13 C12 C24 121.7(3) . . ?
C11 C12 C13 116.9(3) . . ?
C11 C12 C24 121.5(3) . . ?
C19 C14 N2 118.3(3) . . ?
C15 C14 N2 119.9(3) . . ?
C15 C14 C19 121.7(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
O2 C19 C14 118.8(3) . . ?
O2 C19 C18 121.8(3) . . ?
C14 C19 C18 119.4(3) . . ?
C2 C7 N1 106.2(2) . . ?
C2 C7 C6 121.4(3) . . ?
C6 C7 N1 132.1(3) . . ?
C15 C16 C17 117.2(3) . . ?
C15 C16 C28 120.4(3) . . ?
C17 C16 C28 122.3(3) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N2 C2 C3 130.9(3) . . ?
C7 C2 N2 106.9(2) . . ?
C7 C2 C3 121.9(3) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.2(3) . . ?
C5 C6 H6 121.4 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 C20 123.0(3) . . ?
C11 C10 C20 119.4(3) . . ?
C12 C11 C10 124.3(3) . . ?
C12 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N1 C1 Mo1 126.6(2) . . ?
N1 C1 N2 106.4(2) . . ?
N2 C1 Mo1 124.1(2) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 123.9(3) . . ?
C18 C17 H17 118.0 . . ?
C12 C24 C25 110.8(3) . . ?
C12 C24 C27 110.0(3) . . ?
C12 C24 C26 111.8(3) . . ?
C27 C24 C25 109.3(3) . . ?
C26 C24 C25 107.5(3) . . ?
C26 C24 C27 107.4(3) . . ?
C10 C20 C21 110.1(3) . . ?
C23 C20 C10 112.0(3) . . ?
C23 C20 C22 108.4(3) . . ?
C23 C20 C21 108.4(3) . . ?
C22 C20 C10 107.7(3) . . ?
C22 C20 C21 110.2(3) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 C2 115.8(3) . . ?
C4 C3 H3 122.1 . . ?
C16 C28 C30 108.4(3) . . ?
C16 C28 C29A 107.8(4) . . ?
C29 C28 C16 110.2(3) . . ?
C29 C28 C30 105.8(5) . . ?
C31 C28 C16 116.2(4) . . ?
C31 C28 C29 109.2(5) . . ?
C31 C28 C30 106.5(5) . . ?
C31A C28 C16 108.0(4) . . ?
C31A C28 C29A 104.5(6) . . ?
C30A C28 C16 114.6(4) . . ?
C30A C28 C29A 108.4(7) . . ?
C30A C28 C31A 113.0(6) . . ?
C19 C18 C32 120.7(3) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 C32 121.8(3) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C41 C40 S40 124.6(3) . . ?
C45 C40 S40 116.0(2) . . ?
C45 C40 C41 119.4(3) . . ?
C42 C43 C47 120.9(3) . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C47 121.4(4) . . ?
C40 C41 C46 122.5(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C46 118.1(3) . . ?
C18 C32 C34 109.9(3) . . ?
C18 C32 C35 112.3(3) . . ?
C18 C32 C33 111.4(3) . . ?
C34 C32 C33 110.0(3) . . ?
C35 C32 C34 106.6(3) . . ?
C35 C32 C33 106.4(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 122.0(3) . . ?
C41 C42 H42 119.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C45 C44 118.6(3) . . ?
C40 C45 C48 121.4(3) . . ?
C44 C45 C48 119.9(4) . . ?
C43 C44 C45 122.6(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C31A H31D 109.5 . . ?
C28 C31A H31E 109.5 . . ?
C28 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
Mo1 S40 C40 C41 -32.8(4) . . . . ?
Mo1 S40 C40 C45 148.0(3) . . . . ?
Mo1 O1 C13 C8 -45.1(4) . . . . ?
Mo1 O1 C13 C12 136.0(2) . . . . ?
Mo1 O2 C19 C14 51.2(4) . . . . ?
Mo1 O2 C19 C18 -130.8(3) . . . . ?
S40 C40 C41 C42 -175.6(3) . . . . ?
S40 C40 C41 C46 3.7(5) . . . . ?
S40 C40 C45 C44 174.6(3) . . . . ?
S40 C40 C45 C48 -4.9(6) . . . . ?
O1 C13 C8 N1 2.3(4) . . . . ?
O1 C13 C8 C9 -179.9(3) . . . . ?
O1 C13 C12 C11 176.1(3) . . . . ?
O1 C13 C12 C24 -4.6(4) . . . . ?
O2 C19 C18 C17 -179.0(3) . . . . ?
O2 C19 C18 C32 0.3(4) . . . . ?
N1 C8 C9 C10 -178.2(3) . . . . ?
N1 C7 C2 N2 -0.5(3) . . . . ?
N1 C7 C2 C3 -174.7(3) . . . . ?
N1 C7 C6 C5 174.1(3) . . . . ?
N2 C14 C19 O2 0.8(4) . . . . ?
N2 C14 C19 C18 -177.2(3) . . . . ?
N2 C14 C15 C16 177.4(3) . . . . ?
N2 C2 C3 C4 -172.9(3) . . . . ?
C13 C8 C9 C10 4.1(4) . . . . ?
C13 C12 C11 C10 3.9(5) . . . . ?
C13 C12 C24 C25 61.3(4) . . . . ?
C13 C12 C24 C27 -59.6(4) . . . . ?
C13 C12 C24 C26 -178.8(3) . . . . ?
C8 N1 C7 C2 -172.1(3) . . . . ?
C8 N1 C7 C6 15.0(5) . . . . ?
C8 N1 C1 Mo1 -27.8(4) . . . . ?
C8 N1 C1 N2 171.0(2) . . . . ?
C8 C13 C12 C11 -2.8(4) . . . . ?
C8 C13 C12 C24 176.5(3) . . . . ?
C8 C9 C10 C11 -3.1(4) . . . . ?
C8 C9 C10 C20 174.3(3) . . . . ?
C12 C13 C8 N1 -178.8(2) . . . . ?
C12 C13 C8 C9 -1.0(4) . . . . ?
C14 N2 C2 C7 176.8(3) . . . . ?
C14 N2 C2 C3 -9.7(5) . . . . ?
C14 N2 C1 Mo1 23.1(4) . . . . ?
C14 N2 C1 N1 -175.1(2) . . . . ?
C14 C19 C18 C17 -1.0(4) . . . . ?
C14 C19 C18 C32 178.2(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C20 C23 10.2(5) . . . . ?
C9 C10 C20 C22 -108.9(3) . . . . ?
C9 C10 C20 C21 130.9(3) . . . . ?
C19 C14 C15 C16 -3.8(4) . . . . ?
C19 C18 C32 C34 -61.6(4) . . . . ?
C19 C18 C32 C35 179.9(3) . . . . ?
C19 C18 C32 C33 60.6(4) . . . . ?
C7 N1 C8 C13 -155.6(3) . . . . ?
C7 N1 C8 C9 26.6(4) . . . . ?
C7 N1 C1 Mo1 157.0(2) . . . . ?
C7 N1 C1 N2 -4.2(3) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C6 C5 C4 -2.4(5) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C16 C17 C18 C32 178.8(3) . . . . ?
C15 C14 C19 O2 -178.1(3) . . . . ?
C15 C14 C19 C18 3.9(4) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C15 C16 C28 C29 -65.5(5) . . . . ?
C15 C16 C28 C31 169.7(5) . . . . ?
C15 C16 C28 C30 49.9(5) . . . . ?
C15 C16 C28 C29A -129.0(5) . . . . ?
C15 C16 C28 C31A 118.6(5) . . . . ?
C15 C16 C28 C30A -8.2(7) . . . . ?
C2 N2 C14 C19 147.2(3) . . . . ?
C2 N2 C14 C15 -34.0(4) . . . . ?
C2 N2 C1 Mo1 -157.9(2) . . . . ?
C2 N2 C1 N1 3.8(3) . . . . ?
C2 C7 C6 C5 2.2(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C6 C7 C2 N2 173.3(3) . . . . ?
C6 C7 C2 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 1.2(6) . . . . ?
C11 C12 C24 C25 -119.4(3) . . . . ?
C11 C12 C24 C27 119.7(3) . . . . ?
C11 C12 C24 C26 0.5(4) . . . . ?
C11 C10 C20 C23 -172.5(3) . . . . ?
C11 C10 C20 C22 68.4(4) . . . . ?
C11 C10 C20 C21 -51.7(4) . . . . ?
C1 N1 C8 C13 30.0(4) . . . . ?
C1 N1 C8 C9 -147.8(3) . . . . ?
C1 N1 C7 C2 2.9(3) . . . . ?
C1 N1 C7 C6 -169.9(3) . . . . ?
C1 N2 C14 C19 -34.1(4) . . . . ?
C1 N2 C14 C15 144.8(3) . . . . ?
C1 N2 C2 C7 -2.1(3) . . . . ?
C1 N2 C2 C3 171.4(3) . . . . ?
C17 C16 C15 C14 0.8(4) . . . . ?
C17 C16 C28 C29 113.6(5) . . . . ?
C17 C16 C28 C31 -11.2(6) . . . . ?
C17 C16 C28 C30 -131.0(4) . . . . ?
C17 C16 C28 C29A 50.1(6) . . . . ?
C17 C16 C28 C31A -62.3(5) . . . . ?
C17 C16 C28 C30A 170.9(6) . . . . ?
C17 C18 C32 C34 117.7(4) . . . . ?
C17 C18 C32 C35 -0.9(5) . . . . ?
C17 C18 C32 C33 -120.1(4) . . . . ?
C24 C12 C11 C10 -175.4(3) . . . . ?
C20 C10 C11 C12 -178.5(3) . . . . ?
C28 C16 C15 C14 180.0(3) . . . . ?
C28 C16 C17 C18 -177.0(3) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C40 C45 C44 C43 0.7(7) . . . . ?
C41 C40 C45 C44 -4.7(6) . . . . ?
C41 C40 C45 C48 175.8(4) . . . . ?
C42 C43 C44 C45 4.2(7) . . . . ?
C45 C40 C41 C42 3.6(5) . . . . ?
C45 C40 C41 C46 -177.1(4) . . . . ?
C44 C43 C42 C41 -5.3(6) . . . . ?
C47 C43 C42 C41 174.3(4) . . . . ?
C47 C43 C44 C45 -175.4(4) . . . . ?
C46 C41 C42 C43 -177.9(4) . . . . ?
C48 C45 C44 C43 -179.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 712 electrons were 
found in a volume of 10542Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H12] per Asymmetric Unit 
which account for 756 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.294 -0.426 -0.174 10541.5 712.3 '18 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh_0003n_0m
_database_code_depnum_ccdc_archive 'CCDC 2364763'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 Cl Mo N3 O2'
_chemical_formula_sum            'C35 H44 Cl Mo N3 O2'
_chemical_formula_weight         670.12
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.7921(6)
_cell_length_b                   16.5408(8)
_cell_length_c                   29.0621(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6630.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1729 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5020
_reflns_number_total             6071
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 suite, 2019'
_computing_data_collection       'Bruker Apex3 suite, 2019'
_computing_data_reduction        'Bruker Apex3 suite, 2019'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+14.3277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C15(H15), C17(H17), C6(H6), C11(H11), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C31(H31A,H31B,
 H31C), C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46441(2) 0.42679(2) 0.22332(2) 0.01560(7) Uani 1 1 d . . . . .
Cl1 Cl 0.61950(5) 0.45423(5) 0.19367(3) 0.03137(17) Uani 1 1 d . . . . .
O2 O 0.50566(13) 0.42773(11) 0.28643(6) 0.0191(4) Uani 1 1 d . . . . .
O1 O 0.42990(13) 0.35254(11) 0.17517(6) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.29421(15) 0.29771(12) 0.23684(7) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.33459(15) 0.35019(12) 0.30287(7) 0.0159(4) Uani 1 1 d . . . . .
N10 N 0.39808(17) 0.50871(13) 0.21652(8) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.34761(18) 0.35689(14) 0.25677(8) 0.0160(5) Uani 1 1 d . . . . .
C19 C 0.46062(17) 0.44346(14) 0.32698(8) 0.0130(5) Uani 1 1 d . . . . .
C7 C 0.27653(18) 0.28305(15) 0.31292(9) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.18918(19) 0.26155(15) 0.17266(9) 0.0196(5) Uani 1 1 d . . . . .
H9 H 0.140231 0.246641 0.194030 0.023 Uiso 1 1 calc R . . . .
C2 C 0.25143(19) 0.24863(16) 0.27086(9) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.34829(18) 0.31855(14) 0.15786(9) 0.0173(5) Uani 1 1 d . . . . .
C14 C 0.37201(18) 0.40650(15) 0.33568(9) 0.0169(5) Uani 1 1 d . . . . .
C18 C 0.50090(18) 0.49719(15) 0.35909(9) 0.0166(5) Uani 1 1 d . . . . .
C8 C 0.27764(18) 0.29128(15) 0.18845(9) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.17243(19) 0.25368(15) 0.12595(9) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.35753(19) 0.47562(15) 0.40835(9) 0.0183(5) Uani 1 1 d . . . . .
C3 C 0.20248(19) 0.17495(16) 0.26830(9) 0.0221(6) Uani 1 1 d . . . . .
H3 H 0.186849 0.150762 0.239599 0.026 Uiso 1 1 calc R . . . .
C12 C 0.33474(19) 0.30947(15) 0.11017(9) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.31984(18) 0.42369(15) 0.37515(8) 0.0175(5) Uani 1 1 d . . . . .
H15 H 0.257865 0.399896 0.379637 0.021 Uiso 1 1 calc R . . . .
C17 C 0.44808(19) 0.51012(15) 0.39956(9) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.475411 0.544363 0.422377 0.022 Uiso 1 1 calc R . . . .
C32 C 0.59851(19) 0.53961(15) 0.35032(9) 0.0203(6) Uani 1 1 d . . . . .
C6 C 0.25099(19) 0.24607(16) 0.35438(9) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.267670 0.269353 0.383197 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4127(2) 0.33744(16) 0.07585(9) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.2467(2) 0.27687(15) 0.09579(9) 0.0209(6) Uani 1 1 d . . . . .
H11 H 0.236445 0.269956 0.063706 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1780(2) 0.13903(17) 0.30939(10) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.144697 0.088737 0.308971 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0759(2) 0.22137(17) 0.10709(10) 0.0236(6) Uani 1 1 d . . . . .
C34 C 0.67753(19) 0.47793(17) 0.33799(10) 0.0269(6) Uani 1 1 d . . . . .
H34A H 0.681108 0.436539 0.362053 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.740183 0.505544 0.335523 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.661740 0.452347 0.308510 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.2005(2) 0.17435(17) 0.35166(10) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.180640 0.148303 0.379218 0.031 Uiso 1 1 calc R . . . .
C25 C 0.4175(2) 0.43046(17) 0.07632(10) 0.0274(6) Uani 1 1 d . . . . .
H25A H 0.353445 0.452641 0.069056 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.464545 0.448890 0.053315 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.437658 0.449028 0.106882 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.5868(2) 0.60107(17) 0.31102(10) 0.0273(6) Uani 1 1 d . . . . .
H35A H 0.564892 0.573069 0.283173 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.649152 0.627394 0.305019 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.538752 0.641927 0.319813 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.3006(2) 0.48977(17) 0.45278(9) 0.0229(6) Uani 1 1 d . . . . .
C31 C 0.3480(2) 0.55377(18) 0.48385(9) 0.0274(6) Uani 1 1 d . . . . .
H31A H 0.413280 0.535942 0.492465 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.308747 0.560960 0.511662 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.352152 0.605206 0.467235 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.5134(2) 0.30255(18) 0.08777(10) 0.0290(7) Uani 1 1 d . . . . .
H26A H 0.534565 0.323700 0.117615 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.560064 0.318322 0.063983 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.509445 0.243447 0.089264 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.6336(2) 0.58498(17) 0.39278(10) 0.0281(6) Uani 1 1 d . . . . .
H33A H 0.586736 0.627305 0.400711 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.696743 0.609639 0.386370 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.639769 0.547185 0.418582 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.0268(2) 0.28692(18) 0.07811(10) 0.0293(7) Uani 1 1 d . . . . .
H22A H 0.016960 0.335398 0.096938 0.044 Uiso 1 1 calc GR . . . .
H22B H -0.036097 0.267093 0.067157 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.067937 0.300235 0.051700 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.3887(2) 0.31019(18) 0.02683(9) 0.0302(7) Uani 1 1 d . . . . .
H27A H 0.383345 0.251128 0.025981 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.440365 0.327658 0.005911 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.327079 0.334325 0.017201 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.1965(2) 0.5170(2) 0.44191(11) 0.0344(7) Uani 1 1 d . . . . .
H30A H 0.198162 0.568695 0.425469 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.160197 0.523420 0.470676 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.164691 0.476188 0.422664 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.0066(2) 0.1960(2) 0.14588(11) 0.0347(7) Uani 1 1 d . . . . .
H21A H 0.037404 0.154113 0.164711 0.052 Uiso 1 1 calc GR . . . .
H21B H -0.053441 0.174765 0.132533 0.052 Uiso 1 1 calc GR . . . .
H21C H -0.008303 0.243038 0.165144 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.0945(2) 0.14678(18) 0.07689(12) 0.0339(7) Uani 1 1 d . . . . .
H23A H 0.135755 0.161934 0.050825 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.032611 0.125798 0.065427 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.127040 0.105010 0.095159 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.2971(3) 0.40977(19) 0.47948(10) 0.0371(8) Uani 1 1 d . . . . .
H29A H 0.264749 0.368557 0.460742 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.261030 0.417556 0.508191 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.363275 0.392127 0.486550 0.056 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3502(7) . ?
Mo1 O2 1.9203(18) . ?
Mo1 O1 1.9217(18) . ?
Mo1 N10 1.647(2) . ?
Mo1 C1 2.208(2) . ?
O2 C19 1.357(3) . ?
O1 C13 1.355(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.409(3) . ?
N1 C8 1.429(3) . ?
N2 C1 1.357(3) . ?
N2 C7 1.400(3) . ?
N2 C14 1.429(3) . ?
C19 C14 1.390(3) . ?
C19 C18 1.403(3) . ?
C7 C2 1.392(4) . ?
C7 C6 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(4) . ?
C9 C10 1.383(4) . ?
C2 C3 1.395(4) . ?
C13 C8 1.394(4) . ?
C13 C12 1.407(4) . ?
C14 C15 1.384(4) . ?
C18 C17 1.400(4) . ?
C18 C32 1.539(4) . ?
C10 C11 1.402(4) . ?
C10 C20 1.536(4) . ?
C16 C15 1.392(4) . ?
C16 C17 1.397(4) . ?
C16 C28 1.529(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C12 C24 1.538(4) . ?
C12 C11 1.392(4) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C32 C34 1.535(4) . ?
C32 C35 1.538(4) . ?
C32 C33 1.523(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(4) . ?
C24 C25 1.540(4) . ?
C24 C26 1.543(4) . ?
C24 C27 1.531(4) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C20 C22 1.531(4) . ?
C20 C21 1.536(4) . ?
C20 C23 1.536(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 H5 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 C31 1.537(4) . ?
C28 C30 1.538(4) . ?
C28 C29 1.535(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Mo1 Cl1 94.53(6) . . ?
O2 Mo1 O1 140.72(8) . . ?
O2 Mo1 C1 78.46(8) . . ?
O1 Mo1 Cl1 94.70(6) . . ?
O1 Mo1 C1 78.77(8) . . ?
N10 Mo1 Cl1 107.62(8) . . ?
N10 Mo1 O2 105.81(10) . . ?
N10 Mo1 O1 107.51(10) . . ?
N10 Mo1 C1 94.49(10) . . ?
C1 Mo1 Cl1 157.88(7) . . ?
C19 O2 Mo1 134.05(15) . . ?
C13 O1 Mo1 137.83(16) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N1 C8 124.1(2) . . ?
C2 N1 C8 125.5(2) . . ?
C1 N2 C7 110.3(2) . . ?
C1 N2 C14 123.9(2) . . ?
C7 N2 C14 125.8(2) . . ?
N1 C1 Mo1 125.92(18) . . ?
N1 C1 N2 106.9(2) . . ?
N2 C1 Mo1 125.04(17) . . ?
O2 C19 C14 118.4(2) . . ?
O2 C19 C18 121.2(2) . . ?
C14 C19 C18 120.4(2) . . ?
C2 C7 N2 106.5(2) . . ?
C2 C7 C6 121.0(2) . . ?
C6 C7 N2 132.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C7 C2 N1 106.0(2) . . ?
C7 C2 C3 121.6(2) . . ?
C3 C2 N1 132.0(2) . . ?
O1 C13 C8 118.6(2) . . ?
O1 C13 C12 121.4(2) . . ?
C8 C13 C12 120.1(2) . . ?
C19 C14 N2 118.9(2) . . ?
C15 C14 N2 119.9(2) . . ?
C15 C14 C19 121.2(2) . . ?
C19 C18 C32 121.7(2) . . ?
C17 C18 C19 116.7(2) . . ?
C17 C18 C32 121.6(2) . . ?
C9 C8 N1 119.4(2) . . ?
C9 C8 C13 121.1(2) . . ?
C13 C8 N1 119.5(2) . . ?
C9 C10 C11 117.8(2) . . ?
C9 C10 C20 121.9(2) . . ?
C11 C10 C20 120.4(2) . . ?
C15 C16 C17 117.3(2) . . ?
C15 C16 C28 119.2(2) . . ?
C17 C16 C28 123.4(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C13 C12 C24 120.9(2) . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C24 122.1(2) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C18 C17 H17 118.1 . . ?
C16 C17 C18 123.8(2) . . ?
C16 C17 H17 118.1 . . ?
C34 C32 C18 110.9(2) . . ?
C34 C32 C35 109.9(2) . . ?
C35 C32 C18 109.4(2) . . ?
C33 C32 C18 111.6(2) . . ?
C33 C32 C34 106.9(2) . . ?
C33 C32 C35 108.0(2) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 C7 117.1(2) . . ?
C5 C6 H6 121.5 . . ?
C12 C24 C25 109.0(2) . . ?
C12 C24 C26 111.8(2) . . ?
C25 C24 C26 109.5(2) . . ?
C27 C24 C12 111.3(2) . . ?
C27 C24 C25 108.2(2) . . ?
C27 C24 C26 107.1(2) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.7(2) . . ?
C12 C11 H11 118.1 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C10 C20 C21 111.9(2) . . ?
C10 C20 C23 109.8(2) . . ?
C22 C20 C10 109.5(2) . . ?
C22 C20 C21 108.8(2) . . ?
C22 C20 C23 109.2(2) . . ?
C23 C20 C21 107.7(2) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C28 C31 112.5(2) . . ?
C16 C28 C30 110.5(2) . . ?
C16 C28 C29 108.1(2) . . ?
C31 C28 C30 108.4(2) . . ?
C29 C28 C31 108.1(2) . . ?
C29 C28 C30 109.1(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
