# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sg991
_database_code_depnum_ccdc_archive 'CCDC 2521145'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_sg991               
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check 
RESPONSE: Along with being a weakly diffracting crystal, this water molecule 
is disordered and located in a pocket of disordered solvent molecules. 
It is not posible to determine where the H atom should be located.
;
# end Validation Reply Form
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H82 Cu2 Mo2 N6 O12, 2(C8 H20 N), 5.658(C2 H2.999 N1), 1.16(H2 O)'
_chemical_formula_sum            'C101.31 H141.29 Cu2 Mo2 N13.65 O13.16'
_chemical_formula_weight         2079.97
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   20.6595(12)
_cell_length_b                   17.8045(10)
_cell_length_c                   14.3818(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.268(3)
_cell_angle_gamma                90
_cell_volume                     5258.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.312
_cell_measurement_theta_min      3.286
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0876 after correction.
The Ratio of minimum to maximum transmission is 0.7115.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            79489
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.640
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.8 mm pinhole collimator'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5923
_reflns_number_total             9583
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.015
_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)+(0.0767P)²+9.2900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1876
_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, All C(H,H,H,H,H,H,H,H,H) groups, All O(H,H) groups
2. Shared sites
{C22S, C18S}
3. Restrained distances
 C13B-C11 \\sim C14-C11 \\sim C14B-C11 \\sim C12-C11 \\sim C12B-C11 \\sim
C13-C11
 with sigma of 0.02
 N4S-C13S \\sim N5S-C15S \\sim N6S-C16S \\sim N7S-C17S \\sim N8S-C19S \\sim
N3S-C11S
 with sigma of 0.01
 C12S-C11S \\sim C14S-C13S \\sim C15S-C14S \\sim C16S-C14S \\sim C22S-C17S
\\sim C19S-C18S
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C12B \\sim C13B \\sim C14B:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
C14S \\sim N4S \\sim C13S \\sim N6S \\sim C16S \\sim N5S \\sim C15S \\sim N7S
\\sim C17S \\sim C22S \\sim N8S \\sim C18S \\sim C19S \\sim N3S \\sim C11S
\\sim C12S \\sim O1W: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.01 within 2A
Uanis(C12S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(N3S) \\sim Ueq, Uanis(N5S)
\\sim Ueq, Uanis(N4S) \\sim Ueq, Uanis(C16S) \\sim Ueq, Uanis(N6S) \\sim Ueq,
Uanis(N8S) \\sim Ueq, Uanis(N7S) \\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C13S)
\\sim Ueq, Uanis(C14S) \\sim Ueq, Uanis(C19S) \\sim Ueq, Uanis(C17S) \\sim Ueq,
Uanis(C22S) \\sim Ueq, Uanis(C18S) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C22S) = Uanis(C18S)
5. Others
 1*[Sof(H14H)+Sof(H14G)+Sof(H14I)+Sof(N4S)+Sof(C13S)]+1*[Sof(H14J)+Sof(H14L)+
 Sof(H14K)+Sof(N6S)+Sof(C16S)]+1*[Sof(H14M)+Sof(H14O)+Sof(H14N)+Sof(N5S)+
 Sof(C15S)]=1 with esd of 0.001
 1*[Sof(N8S)+Sof(C18S)+Sof(H18A)+Sof(H18B)+Sof(H18C)+Sof(C19S)]+1*[Sof(N7S)+
 Sof(C17S)+Sof(C22S)+Sof(H22A)+Sof(H22B)+Sof(H22C)]=1 with esd of 0.001
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(N8S)=Sof(C18S)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19S)=FVAR(2)
 Sof(N3S)=Sof(C11S)=Sof(C12S)=Sof(H12G)=Sof(H12H)=Sof(H12I)=FVAR(3)
 Sof(H14H)=Sof(H14G)=Sof(H14I)=Sof(N4S)=Sof(C13S)=FVAR(4)
 Sof(H14J)=Sof(H14L)=Sof(H14K)=Sof(N6S)=Sof(C16S)=FVAR(5)
 Sof(H14M)=Sof(H14O)=Sof(H14N)=Sof(N5S)=Sof(C15S)=FVAR(6)
 Sof(N7S)=Sof(C17S)=Sof(C22S)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(7)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(8)
6.a Riding coordinates:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C7S(H7SA,H7SB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C15(H15), C22(H22), C28(H28),
 C34(H34), C35(H35), C36(H36), C37(H37)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F),
 C14B(H14D,H14E,H14F), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,
 H6SC), C8S(H8SA,H8SB,H8SC), C14S(H14H,H14G,H14I), C14S(H14J,H14L,H14K),
 C14S(H14M,H14O,H14N), C22S(H22A,H22B,H22C), C18S(H18A,H18B,H18C), C12S(H12G,
 H12H,H12I)
;
_atom_sites_solution_hydrogens   mixed
_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 0.52912(3) 0.57496(2) 0.45698(4) 0.04743(17) Uani 1 1 d . . . . .
Cu1 Cu 0.35207(5) 0.54321(5) 0.44126(7) 0.0587(3) Uani 1 1 d . . . . .
O1 O 0.5494(2) 0.5626(2) 0.3179(3) 0.0501(10) Uani 1 1 d . . . . .
O2 O 0.4351(2) 0.5656(2) 0.3724(3) 0.0492(10) Uani 1 1 d . . . . .
O3 O 0.2174(2) 0.6369(2) 0.3925(3) 0.0538(11) Uani 1 1 d . . . . .
O4 O 0.4873(2) 0.5522(2) 0.5559(3) 0.0508(11) Uani 1 1 d . . . . .
O5 O 0.5256(2) 0.6720(2) 0.4547(3) 0.0579(11) Uani 1 1 d . . . . .
O6 O 0.6110(2) 0.5566(2) 0.4928(3) 0.0516(10) Uani 1 1 d . . . . .
N1 N 0.3418(3) 0.6047(3) 0.5539(4) 0.0593(14) Uani 1 1 d . . . . .
N2 N 0.2963(3) 0.5343(3) 0.3218(4) 0.0518(13) Uani 1 1 d . . . . .
N3 N 0.2769(3) 0.7727(3) 0.4350(4) 0.0539(13) Uani 1 1 d . . . . .
C1 C 0.5003(3) 0.5541(3) 0.2518(5) 0.0470(15) Uani 1 1 d . . . . .
C2 C 0.5073(3) 0.5461(3) 0.1575(5) 0.0507(15) Uani 1 1 d . . . . .
H2 H 0.549465 0.546642 0.137104 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4525(3) 0.5371(3) 0.0926(5) 0.0515(15) Uani 1 1 d . . . . .
H3 H 0.457680 0.532545 0.028014 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3917(3) 0.5349(3) 0.1209(5) 0.0500(15) Uani 1 1 d . . . . .
H4 H 0.355140 0.528014 0.075602 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3818(3) 0.5426(3) 0.2174(4) 0.0470(14) Uani 1 1 d . . . . .
C6 C 0.4365(3) 0.5542(3) 0.2807(5) 0.0473(15) Uani 1 1 d . . . . .
C7 C 0.3162(3) 0.5346(3) 0.2395(5) 0.0500(15) Uani 1 1 d . . . . .
H7 H 0.283623 0.528832 0.188056 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2294(3) 0.5169(3) 0.3274(5) 0.0517(15) Uani 1 1 d . . . . .
C9 C 0.2037(3) 0.4486(3) 0.2954(5) 0.0569(17) Uani 1 1 d . . . . .
H9 H 0.230739 0.414241 0.267152 0.068 Uiso 1 1 calc R U . . .
C10 C 0.1394(4) 0.4288(3) 0.3035(5) 0.0613(17) Uani 1 1 d . U . . .
C11 C 0.1114(4) 0.3547(4) 0.2616(6) 0.074(2) Uani 1 1 d D U . . .
C15 C 0.1025(3) 0.4796(3) 0.3489(5) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.059227 0.466218 0.358529 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1264(3) 0.5497(3) 0.3811(5) 0.0543(16) Uani 1 1 d . . . . .
C17 C 0.1892(3) 0.5683(3) 0.3683(4) 0.0509(15) Uani 1 1 d . . . . .
C18 C 0.0831(3) 0.6034(3) 0.4302(5) 0.0560(16) Uani 1 1 d . . . . .
C19 C 0.0725(4) 0.5668(4) 0.5255(6) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.051783 0.517669 0.514534 0.107 Uiso 1 1 calc R U . . .
H19B H 0.044524 0.599232 0.558992 0.107 Uiso 1 1 calc R U . . .
H19C H 0.114691 0.560525 0.563109 0.107 Uiso 1 1 calc R U . . .
C20 C 0.0184(3) 0.6151(4) 0.3721(6) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.025516 0.639864 0.313184 0.104 Uiso 1 1 calc R U . . .
H20B H -0.009613 0.646626 0.406648 0.104 Uiso 1 1 calc R U . . .
H20C H -0.002613 0.566364 0.358663 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1174(3) 0.6787(3) 0.4503(5) 0.0528(16) Uani 1 1 d . . . . .
C22 C 0.0838(3) 0.7371(3) 0.4897(5) 0.0583(17) Uani 1 1 d . . . . .
H22 H 0.040076 0.729340 0.501868 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1129(3) 0.8056(3) 0.5111(5) 0.0563(17) Uani 1 1 d . . . . .
C24 C 0.0785(4) 0.8710(4) 0.5548(6) 0.0651(19) Uani 1 1 d . . . . .
C25 C 0.1190(4) 0.8952(5) 0.6445(6) 0.083(2) Uani 1 1 d . . . . .
H25A H 0.123407 0.853007 0.688510 0.125 Uiso 1 1 calc R U . . .
H25B H 0.097494 0.937236 0.672622 0.125 Uiso 1 1 calc R U . . .
H25C H 0.162320 0.910998 0.630266 0.125 Uiso 1 1 calc R U . . .
C26 C 0.0741(5) 0.9379(4) 0.4862(7) 0.088(3) Uani 1 1 d . . . . .
H26A H 0.118051 0.953169 0.474495 0.132 Uiso 1 1 calc R U . . .
H26B H 0.052189 0.980017 0.513491 0.132 Uiso 1 1 calc R U . . .
H26C H 0.049266 0.922927 0.427186 0.132 Uiso 1 1 calc R U . . .
C27 C 0.0109(4) 0.8505(4) 0.5765(6) 0.078(2) Uani 1 1 d . . . . .
H27A H -0.015230 0.834455 0.518967 0.117 Uiso 1 1 calc R U . . .
H27B H -0.009495 0.894241 0.602552 0.117 Uiso 1 1 calc R U . . .
H27C H 0.013611 0.809367 0.622088 0.117 Uiso 1 1 calc R U . . .
C28 C 0.1769(3) 0.8157(3) 0.4927(5) 0.0546(16) Uani 1 1 d . . . . .
H28 H 0.197006 0.862930 0.506715 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2128(3) 0.7596(3) 0.4548(5) 0.0511(15) Uani 1 1 d . . . . .
C30 C 0.1808(3) 0.6904(3) 0.4336(5) 0.0510(15) Uani 1 1 d . . . . .
C31 C 0.3017(4) 0.8494(4) 0.4511(5) 0.0654(19) Uani 1 1 d . . . . .
H31A H 0.272500 0.884918 0.415514 0.098 Uiso 1 1 calc R U . . .
H31B H 0.345341 0.853110 0.430605 0.098 Uiso 1 1 calc R U . . .
H31C H 0.304000 0.861219 0.517913 0.098 Uiso 1 1 calc R U . . .
C32 C 0.3266(3) 0.7138(4) 0.4562(5) 0.0565(16) Uani 1 1 d . . . . .
H32A H 0.370125 0.736269 0.453267 0.068 Uiso 1 1 calc R U . . .
H32B H 0.320310 0.674683 0.407143 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3252(3) 0.6773(4) 0.5494(5) 0.0590(17) Uani 1 1 d . . . . .
C34 C 0.3104(3) 0.7165(4) 0.6286(5) 0.0638(18) Uani 1 1 d . . . . .
H34 H 0.297641 0.767717 0.623411 0.077 Uiso 1 1 calc R U . . .
C35 C 0.3142(4) 0.6811(4) 0.7143(6) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.303410 0.706826 0.768331 0.091 Uiso 1 1 calc R U . . .
C36 C 0.3344(4) 0.6069(5) 0.7190(5) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.339282 0.581307 0.777321 0.093 Uiso 1 1 calc R U . . .
C37 C 0.3471(4) 0.5709(4) 0.6398(5) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.360253 0.519767 0.644265 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1142(7) 0.3580(7) 0.1538(7) 0.085(3) Uani 0.718(11) 1 d D U P A 1
H12A H 0.086137 0.398723 0.127111 0.128 Uiso 0.718(11) 1 calc R U P A 1
H12B H 0.098973 0.310111 0.125689 0.128 Uiso 0.718(11) 1 calc R U P A 1
H12C H 0.159076 0.367135 0.140861 0.128 Uiso 0.718(11) 1 calc R U P A 1
C13 C 0.0393(5) 0.3460(6) 0.2694(10) 0.087(3) Uani 0.718(11) 1 d D U P A 1
H13A H 0.032389 0.337908 0.334966 0.131 Uiso 0.718(11) 1 calc R U P A 1
H13B H 0.022409 0.302805 0.231959 0.131 Uiso 0.718(11) 1 calc R U P A 1
H13C H 0.016306 0.391569 0.246180 0.131 Uiso 0.718(11) 1 calc R U P A 1
C14 C 0.1501(8) 0.2889(6) 0.2988(13) 0.104(4) Uani 0.718(11) 1 d D U P A 1
H14A H 0.195574 0.295406 0.287001 0.156 Uiso 0.718(11) 1 calc R U P A 1
H14B H 0.132510 0.243168 0.267580 0.156 Uiso 0.718(11) 1 calc R U P A 1
H14C H 0.147652 0.284718 0.366229 0.156 Uiso 0.718(11) 1 calc R U P A 1
C12B C 0.0635(16) 0.3718(16) 0.179(2) 0.092(6) Uani 0.282(11) 1 d D U P A 2
H12D H 0.025151 0.396330 0.199484 0.138 Uiso 0.282(11) 1 calc R U P A 2
H12E H 0.050261 0.324917 0.146148 0.138 Uiso 0.282(11) 1 calc R U P A 2
H12F H 0.083636 0.405176 0.135937 0.138 Uiso 0.282(11) 1 calc R U P A 2
C13B C 0.0798(18) 0.3144(14) 0.3390(18) 0.090(6) Uani 0.282(11) 1 d D U P A 2
H13D H 0.112627 0.305326 0.392339 0.135 Uiso 0.282(11) 1 calc R U P A 2
H13E H 0.061682 0.266368 0.315326 0.135 Uiso 0.282(11) 1 calc R U P A 2
H13F H 0.044866 0.345755 0.359019 0.135 Uiso 0.282(11) 1 calc R U P A 2
C14B C 0.1667(12) 0.3008(14) 0.245(3) 0.080(6) Uani 0.282(11) 1 d D U P A 2
H14D H 0.185853 0.315706 0.188744 0.120 Uiso 0.282(11) 1 calc R U P A 2
H14E H 0.149450 0.249610 0.237666 0.120 Uiso 0.282(11) 1 calc R U P A 2
H14F H 0.200085 0.302501 0.299151 0.120 Uiso 0.282(11) 1 calc R U P A 2
N1S N 0.4285(3) 0.3011(2) 0.2413(4) 0.0507(13) Uani 1 1 d . . . . .
C1S C 0.3800(3) 0.2729(3) 0.1627(5) 0.0565(17) Uani 1 1 d . . . . .
H1SA H 0.351115 0.235783 0.188666 0.068 Uiso 1 1 calc R U . . .
H1SB H 0.404102 0.246309 0.116775 0.068 Uiso 1 1 calc R U . . .
C2S C 0.3380(4) 0.3330(4) 0.1116(5) 0.0668(19) Uani 1 1 d . . . . .
H2SA H 0.304980 0.309205 0.067027 0.100 Uiso 1 1 calc R U . . .
H2SB H 0.365344 0.366039 0.077958 0.100 Uiso 1 1 calc R U . . .
H2SC H 0.316525 0.362489 0.156923 0.100 Uiso 1 1 calc R U . . .
C3S C 0.3954(3) 0.3374(3) 0.3186(5) 0.0574(17) Uani 1 1 d . . . . .
H3SA H 0.429483 0.358854 0.364850 0.069 Uiso 1 1 calc R U . . .
H3SB H 0.368546 0.379707 0.291442 0.069 Uiso 1 1 calc R U . . .
C4S C 0.3530(4) 0.2869(4) 0.3692(6) 0.070(2) Uani 1 1 d . . . . .
H4SA H 0.317275 0.267826 0.325170 0.105 Uiso 1 1 calc R U . . .
H4SB H 0.335122 0.315256 0.418990 0.105 Uiso 1 1 calc R U . . .
H4SC H 0.378890 0.244724 0.396668 0.105 Uiso 1 1 calc R U . . .
C5S C 0.4682(3) 0.2332(3) 0.2766(5) 0.0534(16) Uani 1 1 d . . . . .
H5SA H 0.438371 0.195415 0.299064 0.064 Uiso 1 1 calc R U . . .
H5SB H 0.487908 0.210673 0.223367 0.064 Uiso 1 1 calc R U . . .
C6S C 0.5214(3) 0.2489(3) 0.3537(5) 0.0558(16) Uani 1 1 d . . . . .
H6SA H 0.552193 0.284923 0.331769 0.084 Uiso 1 1 calc R U . . .
H6SB H 0.544247 0.202027 0.372014 0.084 Uiso 1 1 calc R U . . .
H6SC H 0.502496 0.269850 0.407630 0.084 Uiso 1 1 calc R U . . .
C7S C 0.4724(3) 0.3613(3) 0.2066(5) 0.0542(16) Uani 1 1 d . . . . .
H7SA H 0.444861 0.404392 0.183761 0.065 Uiso 1 1 calc R U . . .
H7SB H 0.502389 0.379072 0.260473 0.065 Uiso 1 1 calc R U . . .
C8S C 0.5123(4) 0.3377(4) 0.1302(5) 0.0642(19) Uani 1 1 d . . . . .
H8SA H 0.483465 0.318063 0.077145 0.096 Uiso 1 1 calc R U . . .
H8SB H 0.543188 0.298600 0.153808 0.096 Uiso 1 1 calc R U . . .
H8SC H 0.536252 0.381166 0.109872 0.096 Uiso 1 1 calc R U . . .
C14S C 0.2333(6) 0.4232(5) 0.5557(7) 0.104(3) Uani 1 1 d D U . . .
H14H H 0.275582 0.431520 0.532490 0.155 Uiso 0.590(12) 1 calc R U P B 1
H14G H 0.234784 0.441870 0.620028 0.155 Uiso 0.590(12) 1 calc R U P B 1
H14I H 0.199421 0.450174 0.515859 0.155 Uiso 0.590(12) 1 calc R U P B 1
H14J H 0.221698 0.472373 0.579771 0.155 Uiso 0.224(10) 1 calc R U P B 2
H14L H 0.201088 0.408724 0.503689 0.155 Uiso 0.224(10) 1 calc R U P B 2
H14K H 0.276472 0.426131 0.533701 0.155 Uiso 0.224(10) 1 calc R U P B 2
H14M H 0.223131 0.461231 0.601243 0.155 Uiso 0.186(12) 1 calc R U P B 3
H14O H 0.231693 0.446190 0.493564 0.155 Uiso 0.186(12) 1 calc R U P B 3
H14N H 0.276991 0.403091 0.573822 0.155 Uiso 0.186(12) 1 calc R U P B 3
N4S N 0.2020(8) 0.2842(6) 0.5453(11) 0.116(4) Uani 0.590(12) 1 d D U P B 1
C13S C 0.2191(11) 0.3461(7) 0.5539(16) 0.107(3) Uani 0.590(12) 1 d D U P B 1
N6S N 0.239(2) 0.3215(17) 0.682(2) 0.114(5) Uani 0.224(10) 1 d D U P B 2
C16S C 0.234(3) 0.370(2) 0.627(3) 0.110(4) Uani 0.224(10) 1 d D U P B 2
N5S N 0.1422(16) 0.325(2) 0.542(3) 0.114(4) Uani 0.186(12) 1 d D U P B 3
C15S C 0.187(2) 0.365(3) 0.554(5) 0.111(4) Uani 0.186(12) 1 d D U P B 3
N7S N 0.1817(10) 0.5397(7) 0.7615(11) 0.131(4) Uani 0.679(18) 1 d D U P C 2
C17S C 0.1635(11) 0.6012(7) 0.7489(18) 0.127(4) Uani 0.679(18) 1 d D U P C 2
C22S C 0.1423(6) 0.6765(6) 0.7388(8) 0.125(3) Uani 0.679(18) 1 d D U P C 2
H22A H 0.120968 0.684281 0.675337 0.188 Uiso 0.679(18) 1 calc R U P C 2
H22B H 0.179899 0.710175 0.749951 0.188 Uiso 0.679(18) 1 calc R U P C 2
H22C H 0.111472 0.687202 0.784234 0.188 Uiso 0.679(18) 1 calc R U P C 2
N8S N 0.135(2) 0.5351(10) 0.767(2) 0.131(5) Uani 0.321(18) 1 d D U P D 1
C18S C 0.1423(6) 0.6765(6) 0.7388(8) 0.125(3) Uani 0.321(18) 1 d D U P D 1
H18A H 0.098810 0.696360 0.718862 0.188 Uiso 0.321(18) 1 calc R U P D 1
H18B H 0.169779 0.681699 0.687764 0.188 Uiso 0.321(18) 1 calc R U P D 1
H18C H 0.161772 0.704553 0.793517 0.188 Uiso 0.321(18) 1 calc R U P D 1
C19S C 0.138(3) 0.6001(10) 0.762(4) 0.128(4) Uani 0.321(18) 1 d D U P D 1
N3S N 0.2363(5) 0.4819(5) 0.0152(7) 0.099(3) Uani 0.829(13) 1 d D U P E 1
C11S C 0.2225(6) 0.4361(5) -0.0402(8) 0.099(4) Uani 0.829(13) 1 d D U P E 1
C12S C 0.1974(7) 0.3792(6) -0.1011(9) 0.119(4) Uani 0.829(13) 1 d D U P E 1
H12G H 0.164669 0.400455 -0.148219 0.179 Uiso 0.829(13) 1 calc R U P E 1
H12H H 0.177340 0.340305 -0.065550 0.179 Uiso 0.829(13) 1 calc R U P E 1
H12I H 0.232817 0.357074 -0.132188 0.179 Uiso 0.829(13) 1 calc R U P E 1
O1W O 0.6669(5) 0.6014(5) 0.2405(7) 0.085(4) Uani 0.580(16) 1 d . . P . .
H1WA H 0.689189 0.561203 0.224359 0.127 Uiso 0.580(16) 1 d R U P . .
H1WB H 0.640437 0.583438 0.277943 0.127 Uiso 0.580(16) 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.100(4) . ?
Mo1 O2 2.183(4) . ?
Mo1 O4 1.790(4) . ?
Mo1 O4 2.294(4) 3_666 ?
Mo1 O5 1.729(4) . ?
Mo1 O6 1.744(4) . ?
Cu1 O2 2.110(4) . ?
Cu1 O6 2.117(4) 3_666 ?
Cu1 N1 1.986(6) . ?
Cu1 N2 1.968(5) . ?
O1 C1 1.321(7) . ?
O2 C6 1.337(7) . ?
O3 C17 1.382(7) . ?
O3 C30 1.387(7) . ?
N1 C33 1.337(8) . ?
N1 C37 1.368(9) . ?
N2 C7 1.293(8) . ?
N2 C8 1.427(8) . ?
N3 C29 1.403(8) . ?
N3 C31 1.468(8) . ?
N3 C32 1.475(8) . ?
C1 C2 1.386(9) . ?
C1 C6 1.424(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.432(9) . ?
C5 C6 1.388(9) . ?
C5 C7 1.432(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(9) . ?
C8 C17 1.407(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(10) . ?
C10 C11 1.536(9) . ?
C10 C15 1.391(9) . ?
C11 C12 1.558(11) . ?
C11 C13 1.515(11) . ?
C11 C14 1.484(11) . ?
C11 C12B 1.496(16) . ?
C11 C13B 1.530(15) . ?
C11 C14B 1.529(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(8) . ?
C16 C17 1.371(9) . ?
C16 C18 1.534(9) . ?
C18 C19 1.554(10) . ?
C18 C20 1.511(10) . ?
C18 C21 1.528(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.403(9) . ?
C21 C30 1.374(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(9) . ?
C23 C24 1.533(9) . ?
C23 C28 1.387(9) . ?
C24 C25 1.522(11) . ?
C24 C26 1.542(11) . ?
C24 C27 1.509(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.391(9) . ?
C29 C30 1.416(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.492(10) . ?
C33 C34 1.399(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(10) . ?
C37 H37 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
N1S C1S 1.512(8) . ?
N1S C3S 1.512(8) . ?
N1S C5S 1.517(7) . ?
N1S C7S 1.523(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.516(9) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.499(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.500(9) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.504(9) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C14S H14H 0.9800 . ?
C14S H14G 0.9800 . ?
C14S H14I 0.9800 . ?
C14S H14J 0.9800 . ?
C14S H14L 0.9800 . ?
C14S H14K 0.9800 . ?
C14S H14M 0.9800 . ?
C14S H14O 0.9800 . ?
C14S H14N 0.9800 . ?
C14S C13S 1.404(11) . ?
C14S C16S 1.402(12) . ?
C14S C15S 1.409(12) . ?
N4S C13S 1.160(11) . ?
N6S C16S 1.158(12) . ?
N5S C15S 1.163(12) . ?
N7S C17S 1.165(11) . ?
C17S C22S 1.412(11) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
N8S C19S 1.161(12) . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
C18S C19S 1.407(12) . ?
N3S C11S 1.155(10) . ?
C11S C12S 1.400(10) . ?
C12S H12G 0.9800 . ?
C12S H12H 0.9800 . ?
C12S H12I 0.9800 . ?
O1W H1WA 0.8945 . ?
O1W H1WB 0.8700 . ?

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 73.66(16) . . ?
O1 Mo1 O4 82.10(14) . 3_666 ?
O2 Mo1 O4 76.40(14) . 3_666 ?
O4 Mo1 O1 153.80(17) . . ?
O4 Mo1 O2 87.01(18) . . ?
O4 Mo1 O4 76.16(18) . 3_666 ?
O5 Mo1 O1 95.69(18) . . ?
O5 Mo1 O2 91.91(18) . . ?
O5 Mo1 O4 168.27(19) . 3_666 ?
O5 Mo1 O4 102.61(19) . . ?
O5 Mo1 O6 103.3(2) . . ?
O6 Mo1 O1 88.53(18) . . ?
O6 Mo1 O2 157.74(17) . . ?
O6 Mo1 O4 105.05(19) . . ?
O6 Mo1 O4 88.21(16) . 3_666 ?
O2 Cu1 O6 95.55(16) . 3_666 ?
N1 Cu1 O2 116.3(2) . . ?
N1 Cu1 O6 99.4(2) . 3_666 ?
N2 Cu1 O2 91.9(2) . . ?
N2 Cu1 O6 118.14(18) . 3_666 ?
N2 Cu1 N1 130.7(2) . . ?
C1 O1 Mo1 118.7(4) . . ?
Cu1 O2 Mo1 118.2(2) . . ?
C6 O2 Mo1 116.5(4) . . ?
C6 O2 Cu1 122.7(4) . . ?
C17 O3 C30 118.7(5) . . ?
Mo1 O4 Mo1 103.84(18) . 3_666 ?
Mo1 O6 Cu1 125.5(2) . 3_666 ?
C33 N1 Cu1 122.9(5) . . ?
C33 N1 C37 117.7(6) . . ?
C37 N1 Cu1 119.3(5) . . ?
C7 N2 Cu1 125.8(5) . . ?
C7 N2 C8 117.3(6) . . ?
C8 N2 Cu1 116.5(4) . . ?
C29 N3 C31 116.4(5) . . ?
C29 N3 C32 119.4(5) . . ?
C31 N3 C32 113.9(5) . . ?
O1 C1 C2 124.1(6) . . ?
O1 C1 C6 116.9(6) . . ?
C2 C1 C6 119.0(6) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 C7 126.3(6) . . ?
C7 C5 C4 116.4(6) . . ?
O2 C6 C1 114.1(6) . . ?
O2 C6 C5 124.4(6) . . ?
C5 C6 C1 121.4(6) . . ?
N2 C7 C5 127.3(6) . . ?
N2 C7 H7 116.4 . . ?
C5 C7 H7 116.4 . . ?
C9 C8 N2 120.7(6) . . ?
C9 C8 C17 119.1(6) . . ?
C17 C8 N2 120.2(5) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(6) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 120.5(6) . . ?
C15 C10 C9 116.8(6) . . ?
C15 C10 C11 122.7(6) . . ?
C10 C11 C12 107.8(6) . . ?
C13 C11 C10 113.0(6) . . ?
C13 C11 C12 102.7(9) . . ?
C14 C11 C10 111.8(8) . . ?
C14 C11 C12 108.1(10) . . ?
C14 C11 C13 112.8(10) . . ?
C12B C11 C10 109.1(12) . . ?
C12B C11 C13B 112(2) . . ?
C12B C11 C14B 116(2) . . ?
C13B C11 C10 106.8(11) . . ?
C14B C11 C10 110.1(13) . . ?
C14B C11 C13B 101.7(19) . . ?
C10 C15 H15 118.6 . . ?
C10 C15 C16 122.9(6) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C18 120.3(6) . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 C18 121.4(5) . . ?
O3 C17 C8 115.4(6) . . ?
C16 C17 O3 123.9(6) . . ?
C16 C17 C8 120.7(5) . . ?
C16 C18 C19 106.8(5) . . ?
C20 C18 C16 110.9(6) . . ?
C20 C18 C19 110.2(6) . . ?
C20 C18 C21 110.4(5) . . ?
C21 C18 C16 110.6(5) . . ?
C21 C18 C19 107.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 119.2(6) . . ?
C30 C21 C18 122.1(6) . . ?
C30 C21 C22 118.7(6) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 123.6(7) . . ?
C22 C23 C28 118.2(6) . . ?
C28 C23 C24 118.3(6) . . ?
C23 C24 C26 108.8(6) . . ?
C25 C24 C23 109.0(6) . . ?
C25 C24 C26 108.2(6) . . ?
C27 C24 C23 112.4(6) . . ?
C27 C24 C25 109.2(7) . . ?
C27 C24 C26 109.1(6) . . ?
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 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 . . ?
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 . . ?
C23 C28 H28 118.6 . . ?
C23 C28 C29 122.9(6) . . ?
C29 C28 H28 118.6 . . ?
N3 C29 C30 122.0(6) . . ?
C28 C29 N3 121.1(5) . . ?
C28 C29 C30 116.9(6) . . ?
O3 C30 C29 115.2(6) . . ?
C21 C30 O3 123.0(5) . . ?
C21 C30 C29 121.8(6) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 108.6 . . ?
N3 C32 H32B 108.6 . . ?
N3 C32 C33 114.5(6) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
N1 C33 C32 115.8(6) . . ?
N1 C33 C34 121.3(7) . . ?
C34 C33 C32 122.8(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.9(7) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(8) . . ?
C37 C36 H36 120.2 . . ?
N1 C37 H37 118.4 . . ?
C36 C37 N1 123.1(7) . . ?
C36 C37 H37 118.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C1S N1S C3S 112.1(5) . . ?
C1S N1S C5S 106.0(4) . . ?
C1S N1S C7S 111.0(5) . . ?
C3S N1S C5S 111.5(5) . . ?
C3S N1S C7S 105.8(4) . . ?
C5S N1S C7S 110.5(5) . . ?
N1S C1S H1SA 108.5 . . ?
N1S C1S H1SB 108.5 . . ?
N1S C1S C2S 115.2(5) . . ?
H1SA C1S H1SB 107.5 . . ?
C2S C1S H1SA 108.5 . . ?
C2S C1S H1SB 108.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 108.3 . . ?
N1S C3S H3SB 108.3 . . ?
H3SA C3S H3SB 107.4 . . ?
C4S C3S N1S 115.8(5) . . ?
C4S C3S H3SA 108.3 . . ?
C4S C3S H3SB 108.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C5S H5SA 108.5 . . ?
N1S C5S H5SB 108.5 . . ?
H5SA C5S H5SB 107.5 . . ?
C6S C5S N1S 115.2(5) . . ?
C6S C5S H5SA 108.5 . . ?
C6S C5S H5SB 108.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N1S C7S H7SA 108.3 . . ?
N1S C7S H7SB 108.3 . . ?
H7SA C7S H7SB 107.4 . . ?
C8S C7S N1S 115.9(5) . . ?
C8S C7S H7SA 108.3 . . ?
C8S C7S H7SB 108.3 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
H14H C14S H14G 109.5 . . ?
H14H C14S H14I 109.5 . . ?
H14G C14S H14I 109.5 . . ?
H14J C14S H14L 109.5 . . ?
H14J C14S H14K 109.5 . . ?
H14L C14S H14K 109.5 . . ?
H14M C14S H14O 109.5 . . ?
H14M C14S H14N 109.5 . . ?
H14O C14S H14N 109.5 . . ?
C13S C14S H14H 109.5 . . ?
C13S C14S H14G 109.5 . . ?
C13S C14S H14I 109.5 . . ?
C16S C14S H14J 109.5 . . ?
C16S C14S H14L 109.5 . . ?
C16S C14S H14K 109.5 . . ?
C15S C14S H14M 109.5 . . ?
C15S C14S H14O 109.5 . . ?
C15S C14S H14N 109.5 . . ?
N4S C13S C14S 173(2) . . ?
N6S C16S C14S 174(5) . . ?
N5S C15S C14S 168(6) . . ?
N7S C17S C22S 177(2) . . ?
C17S C22S H22A 109.5 . . ?
C17S C22S H22B 109.5 . . ?
C17S C22S H22C 109.5 . . ?
H22A C22S H22B 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
H18A C18S H18B 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
C19S C18S H18A 109.5 . . ?
C19S C18S H18B 109.5 . . ?
C19S C18S H18C 109.5 . . ?
N8S C19S C18S 169(5) . . ?
N3S C11S C12S 171.7(16) . . ?
C11S C12S H12G 109.5 . . ?
C11S C12S H12H 109.5 . . ?
C11S C12S H12I 109.5 . . ?
H12G C12S H12H 109.5 . . ?
H12G C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
H1WA O1W H1WB 104.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C2 179.4(4) . . . . ?
Mo1 O1 C1 C6 0.2(6) . . . . ?
Mo1 O2 C6 C1 -3.3(5) . . . . ?
Mo1 O2 C6 C5 176.1(4) . . . . ?
Cu1 O2 C6 C1 -164.9(3) . . . . ?
Cu1 O2 C6 C5 14.5(7) . . . . ?
Cu1 N1 C33 C32 -10.8(8) . . . . ?
Cu1 N1 C33 C34 171.8(5) . . . . ?
Cu1 N1 C37 C36 -173.2(7) . . . . ?
Cu1 N2 C7 C5 -1.2(8) . . . . ?
Cu1 N2 C8 C9 -112.9(6) . . . . ?
Cu1 N2 C8 C17 65.1(7) . . . . ?
O1 Mo1 O4 Mo1 34.8(5) . . . 3_666 ?
O1 Mo1 O6 Cu1 -108.2(3) . . . 3_666 ?
O1 C1 C2 C3 179.8(5) . . . . ?
O1 C1 C6 O2 2.1(6) . . . . ?
O1 C1 C6 C5 -177.3(5) . . . . ?
O2 Mo1 O4 Mo1 76.73(17) . . . 3_666 ?
O2 Mo1 O6 Cu1 -71.8(5) . . . 3_666 ?
O4 Mo1 O4 Mo1 0.000(0) 3_666 . . 3_666 ?
O4 Mo1 O6 Cu1 -26.0(3) 3_666 . . 3_666 ?
O4 Mo1 O6 Cu1 49.1(3) . . . 3_666 ?
O5 Mo1 O4 Mo1 168.0(2) . . . 3_666 ?
O5 Mo1 O6 Cu1 156.3(3) . . . 3_666 ?
O6 Mo1 O4 Mo1 -84.3(2) . . . 3_666 ?
N1 C33 C34 C35 1.6(11) . . . . ?
N2 C8 C9 C10 177.3(6) . . . . ?
N2 C8 C17 O3 6.2(9) . . . . ?
N2 C8 C17 C16 -174.6(6) . . . . ?
N3 C29 C30 O3 0.2(9) . . . . ?
N3 C29 C30 C21 -177.8(6) . . . . ?
N3 C32 C33 N1 146.8(6) . . . . ?
N3 C32 C33 C34 -35.8(9) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C1 C6 O2 -177.2(5) . . . . ?
C2 C1 C6 C5 3.4(8) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C3 C4 C5 C7 -176.2(5) . . . . ?
C4 C5 C6 O2 177.1(5) . . . . ?
C4 C5 C6 C1 -3.6(7) . . . . ?
C4 C5 C7 N2 175.0(5) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
C6 C5 C7 N2 -2.4(9) . . . . ?
C7 N2 C8 C9 59.7(8) . . . . ?
C7 N2 C8 C17 -122.3(6) . . . . ?
C7 C5 C6 O2 -5.5(9) . . . . ?
C7 C5 C6 C1 173.8(5) . . . . ?
C8 N2 C7 C5 -173.0(5) . . . . ?
C8 C9 C10 C11 176.1(7) . . . . ?
C8 C9 C10 C15 -2.6(11) . . . . ?
C9 C8 C17 O3 -175.8(6) . . . . ?
C9 C8 C17 C16 3.4(10) . . . . ?
C9 C10 C11 C12 -62.0(10) . . . . ?
C9 C10 C11 C13 -174.7(9) . . . . ?
C9 C10 C11 C14 56.7(12) . . . . ?
C9 C10 C11 C12B -109.5(19) . . . . ?
C9 C10 C11 C13B 129.1(17) . . . . ?
C9 C10 C11 C14B 19.5(18) . . . . ?
C9 C10 C15 C16 3.5(11) . . . . ?
C10 C15 C16 C17 -1.0(11) . . . . ?
C10 C15 C16 C18 179.6(7) . . . . ?
C11 C10 C15 C16 -175.1(7) . . . . ?
C15 C10 C11 C12 116.6(9) . . . . ?
C15 C10 C11 C13 3.9(12) . . . . ?
C15 C10 C11 C14 -124.7(11) . . . . ?
C15 C10 C11 C12B 69.2(19) . . . . ?
C15 C10 C11 C13B -52.3(17) . . . . ?
C15 C10 C11 C14B -161.9(17) . . . . ?
C15 C16 C17 O3 176.6(6) . . . . ?
C15 C16 C17 C8 -2.6(10) . . . . ?
C15 C16 C18 C19 68.3(8) . . . . ?
C15 C16 C18 C20 -51.8(8) . . . . ?
C15 C16 C18 C21 -174.6(6) . . . . ?
C16 C18 C21 C22 175.9(6) . . . . ?
C16 C18 C21 C30 -6.0(9) . . . . ?
C17 O3 C30 C21 -1.0(9) . . . . ?
C17 O3 C30 C29 -179.0(5) . . . . ?
C17 C8 C9 C10 -0.7(10) . . . . ?
C17 C16 C18 C19 -111.1(7) . . . . ?
C17 C16 C18 C20 128.8(7) . . . . ?
C17 C16 C18 C21 6.0(9) . . . . ?
C18 C16 C17 O3 -4.1(10) . . . . ?
C18 C16 C17 C8 176.8(6) . . . . ?
C18 C21 C22 C23 178.6(6) . . . . ?
C18 C21 C30 O3 3.9(10) . . . . ?
C18 C21 C30 C29 -178.3(6) . . . . ?
C19 C18 C21 C22 -67.6(8) . . . . ?
C19 C18 C21 C30 110.5(7) . . . . ?
C20 C18 C21 C22 52.9(9) . . . . ?
C20 C18 C21 C30 -129.0(7) . . . . ?
C21 C22 C23 C24 -179.5(6) . . . . ?
C21 C22 C23 C28 -0.1(10) . . . . ?
C22 C21 C30 O3 -178.0(6) . . . . ?
C22 C21 C30 C29 -0.2(10) . . . . ?
C22 C23 C24 C25 124.4(8) . . . . ?
C22 C23 C24 C26 -117.8(8) . . . . ?
C22 C23 C24 C27 3.1(10) . . . . ?
C22 C23 C28 C29 -0.7(10) . . . . ?
C23 C28 C29 N3 178.3(6) . . . . ?
C23 C28 C29 C30 0.9(10) . . . . ?
C24 C23 C28 C29 178.8(6) . . . . ?
C28 C23 C24 C25 -55.0(9) . . . . ?
C28 C23 C24 C26 62.7(9) . . . . ?
C28 C23 C24 C27 -176.3(7) . . . . ?
C28 C29 C30 O3 177.5(5) . . . . ?
C28 C29 C30 C21 -0.5(10) . . . . ?
C29 N3 C32 C33 -44.3(8) . . . . ?
C30 O3 C17 C8 -179.7(5) . . . . ?
C30 O3 C17 C16 1.1(9) . . . . ?
C30 C21 C22 C23 0.5(10) . . . . ?
C31 N3 C29 C28 -3.6(9) . . . . ?
C31 N3 C29 C30 173.6(6) . . . . ?
C31 N3 C32 C33 99.4(7) . . . . ?
C32 N3 C29 C28 139.2(6) . . . . ?
C32 N3 C29 C30 -43.6(9) . . . . ?
C32 C33 C34 C35 -175.6(7) . . . . ?
C33 N1 C37 C36 2.1(12) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C34 C35 C36 C37 -2.5(13) . . . . ?
C35 C36 C37 N1 0.9(13) . . . . ?
C37 N1 C33 C32 174.1(6) . . . . ?
C37 N1 C33 C34 -3.3(10) . . . . ?
C1S N1S C3S C4S 63.3(7) . . . . ?
C1S N1S C5S C6S 178.1(6) . . . . ?
C1S N1S C7S C8S -59.7(7) . . . . ?
C3S N1S C1S C2S 62.5(7) . . . . ?
C3S N1S C5S C6S -59.6(7) . . . . ?
C3S N1S C7S C8S 178.5(6) . . . . ?
C5S N1S C1S C2S -175.6(6) . . . . ?
C5S N1S C3S C4S -55.4(8) . . . . ?
C5S N1S C7S C8S 57.7(7) . . . . ?
C7S N1S C1S C2S -55.5(7) . . . . ?
C7S N1S C3S C4S -175.6(6) . . . . ?
C7S N1S C5S C6S 57.7(7) . . . . ?

_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_mo_sag44_0m_2
_database_code_depnum_ccdc_archive 'CCDC 2521146'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H79.464 Cu2 Mo N6 O8, 0.5(C H2 Cl2), 1.5(C4 H10 O), 1[C4H10O], 2[C4H10O]'
_chemical_formula_sum            'C92.50 H125.46 Cl Cu2 Mo N6 O12.50'
_chemical_formula_weight         1779.92
_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'
Cu Cu 0.3201 1.2651 '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                   14.5885(10)
_cell_length_b                   18.5886(12)
_cell_length_c                   18.8023(13)
_cell_angle_alpha                66.937(2)
_cell_angle_beta                 81.633(2)
_cell_angle_gamma                84.113(2)
_cell_volume                     4635.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      2.370
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.8579.
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    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1879
_exptl_crystal_recrystallization_method 'DCM and ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            147088
_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         26.126
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.8 mm pinhole collimator'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS'
_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                11100
_reflns_number_total             18394
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.051
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         18394
_refine_ls_number_restraints     1432
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.012
_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)+(0.1643P)²+16.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.3020
_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
 O2E-C7E
 1.41 with sigma of 0.02
 O2E-C6E
 1.42 with sigma of 0.02
 C8E-C7E
 1.48 with sigma of 0.02
 C6E-C5E
 1.5 with sigma of 0.02
 O2E-C8E = O2E-C5E
 2.37 with sigma of 0.04
 C8E-C7E \\sim C6E-C5E
 with sigma of 0.02
 O2E-C7E \\sim O2E-C6E
 with sigma of 0.02
 C8E-O2E \\sim O2E-C5E
 with sigma of 0.04
 C55B-C58B \\sim C58-C55 \\sim C55B-C57B \\sim C57-C55 \\sim C55B-C56B \\sim
C71-C73 \\sim C72B-C71B ~
 C72-C71 \\sim C71B-C74B \\sim C71B-C73B \\sim C74-C71 \\sim C14B-C11 \\sim
C14-C11 \\sim C11-C13B ~
 C12B-C11 \\sim C12-C11 \\sim C13-C11
 with sigma of 0.02
 C74B-C73B \\sim C73B-C72B \\sim C72B-C74B \\sim C72-C74 \\sim C74-C73 \\sim
C73-C72 \\sim C57-C56 ~
 C56-C58 \\sim C58-C57 \\sim C56B-C58B \\sim C58B-C57B \\sim C57B-C56B
 with sigma of 0.02
 C71B-C69B \\sim C71-C69 \\sim C55-C54 \\sim C55B-C54B
 with sigma of 0.02
 C61-C52 \\sim C61B-C52B \\sim C61B-C60B \\sim C61-C60 \\sim C60-C59 \\sim
C60B-C59B \\sim C59B-C54B ~
 C59-C54 \\sim C54B-C53B \\sim C54-C53 \\sim C53B-C52B \\sim C53-C52 \\sim
C62B-C60B \\sim C62-C60 ~
 C66B-C65B \\sim C70B-C65B \\sim C69-C68 \\sim C69B-C68B \\sim C70B-C69B \\sim
C70-C69 \\sim C68B-C67B
 \\sim C68-C67 \\sim C67B-C66B \\sim C67-C66 \\sim C66-C65
 with sigma of 0.02
 N4-C67 \\sim N4-C67B \\sim N6-C52 \\sim N6-C52B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2E \\sim C5E \\sim C6E \\sim C7E \\sim C8E: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N4 \\sim C44 \\sim C62 \\sim C62B \\sim C63 \\sim C63B \\sim C64 \\sim C64B
\\sim C65 \\sim C65B \\sim C66 \\sim C66B \\sim C67 \\sim C67B \\sim C68 \\sim
C68B \\sim C69 \\sim C69B \\sim C70 \\sim C70B \\sim C71 \\sim C71B \\sim C72
\\sim C72B \\sim C73 \\sim C73B \\sim C74 \\sim C74B: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.02 within 2A
O8 \\sim O8B \\sim N6 \\sim C52 \\sim C52B \\sim C53 \\sim C53B \\sim C54 \\sim
C54B \\sim C55 \\sim C55B \\sim C56 \\sim C56B \\sim C57 \\sim C57B \\sim C58
\\sim C58B \\sim C59 \\sim C59B \\sim C60 \\sim C60B \\sim C61 \\sim C61B:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
C10 \\sim C11 \\sim C12 \\sim C12B \\sim C13 \\sim C13B \\sim C14 \\sim C14B:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O2E, C5E, C6E, C7E, C8E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(O8B)=Sof(C52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57B)=Sof(H57D)=Sof(H57E)=Sof(H57F)=
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59B)=Sof(C60B)=
 Sof(C61B)=Sof(C62B)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65B)=Sof(C66B)=Sof(C67B)=Sof(C68B)=
 Sof(H68B)=Sof(C69B)=Sof(C70B)=Sof(H70B)=Sof(C71B)=Sof(C72B)=Sof(H72D)=
 Sof(H72E)=Sof(H72F)=Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=
 Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(2)
 Sof(O8)=Sof(H44)=Sof(H50A)=Sof(H50B)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(C66)=Sof(C67)=
 Sof(C68)=Sof(H68)=Sof(C69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=FVAR(2)
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) O2E(0.5) C5E(0.5)
 H5EA(0.5) H5EB(0.5) H5EC(0.5) C6E(0.5) H6EA(0.5) H6EB(0.5) C7E(0.5) H7EA(0.5)
 H7EB(0.5) C8E(0.5) H8EA(0.5) H8EB(0.5) H8EC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C50(H50A,H50B), C1S(H1SA,H1SB), C2E(H2EA,H2EB), C3E(H3EA,H3EB),
 C6E(H6EA,H6EB), C7E(H7EA,H7EB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C15(H15), C22(H22), C24(H24),
 C31(H31), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C53(H53), C53B(H53B), C59(H59),
 C59B(H59B), C68(H68), C68B(H68B), C70(H70), C70B(H70B)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13(H13A,H13B,
 H13C), C13B(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14B(H14D,H14E,H14F),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C),
 C56B(H56D,H56E,H56F), C57(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C58(H58A,H58B,
 H58C), C58B(H58D,H58E,H58F), C63(H63A,H63B,H63C), C63B(H63D,H63E,H63F),
 C64(H64A,H64B,H64C), C64B(H64D,H64E,H64F), C72(H72A,H72B,H72C), C72B(H72D,H72E,
 H72F), C73(H73A,H73B,H73C), C73B(H73D,H73E,H73F), C74(H74A,H74B,H74C),
 C74B(H74D,H74E,H74F), C1E(H1EA,H1EB,H1EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,
 H5EC), C8E(H8EA,H8EB,H8EC)
;
_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 0.55015(4) 0.74717(4) 0.55487(4) 0.03549(19) Uani 1 1 d . . . . .
Cu1 Cu 0.80430(6) 0.72867(5) 0.47930(5) 0.0338(2) Uani 1 1 d . . . . .
Cu2 Cu 0.54351(7) 0.78652(6) 0.74013(5) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.4391(3) 0.7289(3) 0.5966(3) 0.0422(12) Uani 1 1 d . . . . .
O2 O 0.5450(3) 0.7557(3) 0.4623(3) 0.0416(12) Uani 1 1 d . . . . .
O3 O 0.5404(3) 0.8546(3) 0.5512(3) 0.0370(11) Uani 1 1 d . . . . .
O4 O 0.6151(4) 0.6434(3) 0.5840(3) 0.0399(12) Uani 1 1 d . . . . .
O5 O 0.6951(3) 0.7892(3) 0.5174(3) 0.0325(10) Uani 1 1 d . . . . .
O6 O 0.9190(3) 0.7798(3) 0.3223(3) 0.0369(11) Uani 1 1 d . . . . .
O7 O 0.5924(3) 0.7219(3) 0.6727(3) 0.0363(11) Uani 1 1 d . . . . .
O8 O 0.4260(17) 0.7277(10) 0.8923(15) 0.040(4) Uani 0.577(9) 1 d . U P A 1
O8B O 0.443(3) 0.7476(17) 0.891(2) 0.052(6) Uani 0.423(9) 1 d . U P A 2
N1 N 0.8237(4) 0.6168(3) 0.5056(3) 0.0346(13) Uani 1 1 d . . . . .
N2 N 0.8889(4) 0.8144(3) 0.4507(3) 0.0336(13) Uani 1 1 d . . . . .
N3 N 0.7629(4) 0.6987(4) 0.3584(3) 0.0368(14) Uani 1 1 d . . . . .
N4 N 0.6045(5) 0.7142(4) 0.8299(4) 0.0452(16) Uani 1 1 d D U . . .
N5 N 0.5004(4) 0.8960(4) 0.7059(4) 0.0393(14) Uani 1 1 d . . . . .
N6 N 0.3536(5) 0.7928(4) 0.7578(4) 0.0460(16) Uani 1 1 d D U . . .
C1 C 0.8843(5) 0.5726(4) 0.5536(4) 0.0366(16) Uani 1 1 d . . . . .
H1 H 0.915689 0.597129 0.578259 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9049(5) 0.4950(4) 0.5702(4) 0.0422(18) Uani 1 1 d . . . . .
H2 H 0.951406 0.467478 0.602780 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8561(6) 0.4575(5) 0.5382(5) 0.0456(19) Uani 1 1 d . . . . .
H3 H 0.866307 0.402964 0.549900 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7909(6) 0.5026(4) 0.4877(5) 0.0425(18) Uani 1 1 d . . . . .
H4 H 0.756100 0.478630 0.464798 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7779(5) 0.5810(5) 0.4719(4) 0.0383(17) Uani 1 1 d . . . . .
C6 C 0.7124(5) 0.6320(4) 0.4156(4) 0.0378(17) Uani 1 1 d . . . . .
H6A H 0.689226 0.601975 0.389147 0.045 Uiso 1 1 calc R U . . .
H6B H 0.658652 0.650728 0.443596 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7049(6) 0.7624(6) 0.3104(5) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.677259 0.745176 0.275615 0.087 Uiso 1 1 calc R U . . .
H7B H 0.742843 0.807234 0.279371 0.087 Uiso 1 1 calc R U . . .
H7C H 0.655617 0.777759 0.343792 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8410(6) 0.6762(4) 0.3149(4) 0.0418(18) Uani 1 1 d . . . . .
C9 C 0.8451(6) 0.6129(5) 0.2938(4) 0.0446(19) Uani 1 1 d . . . . .
H9 H 0.790686 0.584982 0.302929 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9283(6) 0.5882(5) 0.2587(5) 0.049(2) Uani 1 1 d . U . . .
C11 C 0.9302(6) 0.5157(5) 0.2384(5) 0.057(2) Uani 1 1 d D U . . .
C12 C 0.8676(11) 0.5321(9) 0.1763(8) 0.074(4) Uani 0.723(10) 1 d D U P B 1
H12A H 0.804134 0.543761 0.195734 0.111 Uiso 0.723(10) 1 calc R U P B 1
H12B H 0.868807 0.486145 0.162855 0.111 Uiso 0.723(10) 1 calc R U P B 1
H12C H 0.889163 0.577124 0.130029 0.111 Uiso 0.723(10) 1 calc R U P B 1
C12B C 0.973(3) 0.5341(18) 0.1547(12) 0.065(6) Uani 0.277(10) 1 d D U P B 2
H12D H 1.038452 0.544459 0.149689 0.098 Uiso 0.277(10) 1 calc R U P B 2
H12E H 0.940102 0.580379 0.119975 0.098 Uiso 0.277(10) 1 calc R U P B 2
H12F H 0.967248 0.489383 0.140681 0.098 Uiso 0.277(10) 1 calc R U P B 2
C13 C 1.0305(9) 0.4904(8) 0.2159(8) 0.068(3) Uani 0.723(10) 1 d D U P B 1
H13A H 1.057206 0.531838 0.168514 0.102 Uiso 0.723(10) 1 calc R U P B 1
H13B H 1.030408 0.442166 0.206452 0.102 Uiso 0.723(10) 1 calc R U P B 1
H13C H 1.067735 0.481148 0.258304 0.102 Uiso 0.723(10) 1 calc R U P B 1
C13B C 0.980(3) 0.4473(15) 0.2969(17) 0.063(6) Uani 0.277(10) 1 d D U P B 2
H13D H 1.045088 0.459179 0.292957 0.094 Uiso 0.277(10) 1 calc R U P B 2
H13E H 0.977609 0.400203 0.285930 0.094 Uiso 0.277(10) 1 calc R U P B 2
H13F H 0.950097 0.438332 0.349560 0.094 Uiso 0.277(10) 1 calc R U P B 2
C14 C 0.8947(10) 0.4476(6) 0.3105(7) 0.057(3) Uani 0.723(10) 1 d D U P B 1
H14A H 0.917195 0.449825 0.356180 0.086 Uiso 0.723(10) 1 calc R U P B 1
H14B H 0.917255 0.398313 0.305067 0.086 Uiso 0.723(10) 1 calc R U P B 1
H14C H 0.826743 0.450742 0.316758 0.086 Uiso 0.723(10) 1 calc R U P B 1
C14B C 0.8318(14) 0.491(2) 0.242(2) 0.066(6) Uani 0.277(10) 1 d D U P B 2
H14D H 0.807014 0.462649 0.295858 0.099 Uiso 0.277(10) 1 calc R U P B 2
H14E H 0.834145 0.456503 0.212768 0.099 Uiso 0.277(10) 1 calc R U P B 2
H14F H 0.791604 0.537365 0.218007 0.099 Uiso 0.277(10) 1 calc R U P B 2
C15 C 1.0064(6) 0.6303(5) 0.2459(4) 0.0449(19) Uani 1 1 d . . . . .
H15 H 1.062512 0.614043 0.222599 0.054 Uiso 1 1 calc R U . . .
C16 C 1.0066(5) 0.6950(5) 0.2653(4) 0.0398(17) Uani 1 1 d . . . . .
C17 C 0.9232(5) 0.7175(4) 0.2992(4) 0.0371(17) Uani 1 1 d . . . . .
C18 C 1.0915(5) 0.7426(4) 0.2554(4) 0.0384(17) Uani 1 1 d . . . . .
C19 C 1.0830(6) 0.8188(5) 0.1842(5) 0.053(2) Uani 1 1 d . . . . .
H19A H 1.020133 0.842459 0.187234 0.080 Uiso 1 1 calc R U . . .
H19B H 1.095503 0.807533 0.136828 0.080 Uiso 1 1 calc R U . . .
H19C H 1.127990 0.855130 0.182843 0.080 Uiso 1 1 calc R U . . .
C20 C 1.1824(6) 0.7010(5) 0.2414(5) 0.050(2) Uani 1 1 d . . . . .
H20A H 1.183063 0.690084 0.194326 0.075 Uiso 1 1 calc R U . . .
H20B H 1.189651 0.651605 0.286018 0.075 Uiso 1 1 calc R U . . .
H20C H 1.233636 0.734169 0.234577 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0831(5) 0.7615(4) 0.3275(4) 0.0364(16) Uani 1 1 d . . . . .
C22 C 1.1574(5) 0.7601(4) 0.3670(4) 0.0373(16) Uani 1 1 d . . . . .
H22 H 1.218002 0.747037 0.347847 0.045 Uiso 1 1 calc R U . . .
C23 C 1.1458(5) 0.7776(4) 0.4347(5) 0.0391(17) Uani 1 1 d . . . . .
C24 C 1.0577(5) 0.7988(4) 0.4596(5) 0.0367(16) Uani 1 1 d . . . . .
H24 H 1.048526 0.812823 0.503634 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9818(5) 0.8003(4) 0.4221(4) 0.0350(16) Uani 1 1 d . . . . .
C26 C 0.9963(5) 0.7810(4) 0.3569(4) 0.0343(15) Uani 1 1 d . . . . .
C27 C 1.2301(5) 0.7710(4) 0.4773(5) 0.0407(17) Uani 1 1 d . . . . .
C28 C 1.2706(6) 0.6863(5) 0.5060(6) 0.053(2) Uani 1 1 d . . . . .
H28A H 1.326110 0.682686 0.531165 0.080 Uiso 1 1 calc R U . . .
H28B H 1.287218 0.670328 0.461646 0.080 Uiso 1 1 calc R U . . .
H28C H 1.224363 0.651662 0.543396 0.080 Uiso 1 1 calc R U . . .
C29 C 1.3050(5) 0.8234(5) 0.4227(5) 0.047(2) Uani 1 1 d . . . . .
H29A H 1.281413 0.878116 0.405315 0.071 Uiso 1 1 calc R U . . .
H29B H 1.322601 0.809001 0.377521 0.071 Uiso 1 1 calc R U . . .
H29C H 1.359427 0.816940 0.450117 0.071 Uiso 1 1 calc R U . . .
C30 C 1.2040(6) 0.7947(5) 0.5478(5) 0.0467(19) Uani 1 1 d . . . . .
H30A H 1.179380 0.849150 0.530129 0.070 Uiso 1 1 calc R U . . .
H30B H 1.259158 0.789496 0.573928 0.070 Uiso 1 1 calc R U . . .
H30C H 1.156689 0.760506 0.584309 0.070 Uiso 1 1 calc R U . . .
C31 C 0.8698(5) 0.8789(4) 0.4602(4) 0.0381(17) Uani 1 1 d . . . . .
H31 H 0.919399 0.912726 0.447687 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7810(5) 0.9055(4) 0.4881(4) 0.0346(16) Uani 1 1 d . . . . .
C33 C 0.7733(5) 0.9830(4) 0.4863(5) 0.0425(18) Uani 1 1 d . . . . .
H33 H 0.826809 1.013105 0.469852 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6912(6) 1.0150(5) 0.5074(5) 0.0458(19) Uani 1 1 d . . . . .
H34 H 0.688531 1.066511 0.506893 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6111(5) 0.9730(4) 0.5299(4) 0.0364(16) Uani 1 1 d . . . . .
H35 H 0.554076 0.996608 0.543723 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6132(5) 0.8994(4) 0.5324(3) 0.0269(14) Uani 1 1 d . . . . .
C37 C 0.7003(5) 0.8620(4) 0.5124(4) 0.0335(15) Uani 1 1 d . . . . .
C38 C 0.6492(5) 0.6093(4) 0.6539(4) 0.0415(18) Uani 1 1 d . . . . .
C39 C 0.6936(6) 0.5361(5) 0.6764(5) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.700812 0.508083 0.642967 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7277(7) 0.5032(5) 0.7483(5) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.760044 0.453474 0.763495 0.072 Uiso 1 1 calc R U . . .
C41 C 0.7144(7) 0.5429(6) 0.7967(5) 0.059(2) Uani 1 1 d . . . . .
H41 H 0.735957 0.519189 0.846438 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6692(6) 0.6189(5) 0.7751(5) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.6362(5) 0.6521(5) 0.7021(4) 0.0409(17) Uani 1 1 d . . . . .
C44 C 0.6528(6) 0.6517(5) 0.8343(5) 0.051(2) Uani 1 1 d . U . . .
H44 H 0.680591 0.624005 0.880870 0.061 Uiso 0.577(9) 1 calc R U P A 1
C45 C 0.5541(6) 0.9500(5) 0.7085(5) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.612753 0.932901 0.727295 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5281(6) 1.0286(5) 0.6851(5) 0.053(2) Uani 1 1 d . . . . .
H46 H 0.567663 1.065282 0.686817 0.063 Uiso 1 1 calc R U . . .
C47 C 0.4409(6) 1.0518(5) 0.6588(5) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.420221 1.105427 0.641496 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3855(6) 0.9973(4) 0.6580(5) 0.0424(18) Uani 1 1 d . . . . .
H48 H 0.325475 1.012950 0.641562 0.051 Uiso 1 1 calc R U . . .
C49 C 0.4161(5) 0.9197(4) 0.6808(4) 0.0380(17) Uani 1 1 d . . . . .
C50 C 0.3591(5) 0.8577(4) 0.6816(4) 0.0408(17) Uani 1 1 d . . . . .
H50A H 0.295874 0.879873 0.669689 0.049 Uiso 0.577(9) 1 calc R U P A 1
H50B H 0.386931 0.838117 0.640877 0.049 Uiso 0.577(9) 1 calc R U P A 1
C51 C 0.3122(7) 0.7236(6) 0.7606(6) 0.064(3) Uani 1 1 d . . . . .
H51A H 0.349042 0.703613 0.723635 0.096 Uiso 0.577(9) 1 calc R U P A 1
H51B H 0.248746 0.737322 0.746662 0.096 Uiso 0.577(9) 1 calc R U P A 1
H51C H 0.310976 0.683159 0.813250 0.096 Uiso 0.577(9) 1 calc R U P A 1
C52 C 0.309(3) 0.815(3) 0.8208(15) 0.043(4) Uani 0.577(9) 1 d D U P A 1
C52B C 0.320(4) 0.816(4) 0.823(2) 0.048(6) Uani 0.423(9) 1 d D U P A 2
C53 C 0.236(2) 0.872(2) 0.8100(18) 0.045(5) Uani 0.577(9) 1 d D U P A 1
H53 H 0.206806 0.891028 0.763474 0.054 Uiso 0.577(9) 1 calc R U P A 1
C53B C 0.248(3) 0.874(3) 0.821(3) 0.053(6) Uani 0.423(9) 1 d D U P A 2
H53B H 0.217073 0.895979 0.775520 0.063 Uiso 0.423(9) 1 calc R U P A 2
C54 C 0.206(2) 0.8991(19) 0.8695(15) 0.057(4) Uani 0.577(9) 1 d D U P A 1
C54B C 0.220(3) 0.901(3) 0.881(2) 0.062(5) Uani 0.423(9) 1 d D U P A 2
C55 C 0.1317(12) 0.9646(13) 0.8618(9) 0.081(4) Uani 0.577(9) 1 d D U P A 1
C55B C 0.1328(16) 0.9557(15) 0.8669(12) 0.084(5) Uani 0.423(9) 1 d D U P A 2
C56 C 0.1673(14) 1.0316(12) 0.8735(13) 0.104(6) Uani 0.577(9) 1 d D U P A 1
H56A H 0.197119 1.011730 0.921495 0.155 Uiso 0.577(9) 1 calc R U P A 1
H56B H 0.115562 1.068414 0.877293 0.155 Uiso 0.577(9) 1 calc R U P A 1
H56C H 0.212650 1.058505 0.829230 0.155 Uiso 0.577(9) 1 calc R U P A 1
C56B C 0.1645(18) 1.0307(13) 0.8000(14) 0.097(6) Uani 0.423(9) 1 d D U P A 2
H56D H 0.110359 1.065963 0.782670 0.146 Uiso 0.423(9) 1 calc R U P A 2
H56E H 0.196874 1.017894 0.756694 0.146 Uiso 0.423(9) 1 calc R U P A 2
H56F H 0.206549 1.056441 0.817703 0.146 Uiso 0.423(9) 1 calc R U P A 2
C57 C 0.0976(14) 0.9962(12) 0.7826(9) 0.087(5) Uani 0.577(9) 1 d D U P A 1
H57A H 0.065115 0.955621 0.776711 0.130 Uiso 0.577(9) 1 calc R U P A 1
H57B H 0.150551 1.011659 0.742181 0.130 Uiso 0.577(9) 1 calc R U P A 1
H57C H 0.055020 1.041845 0.777529 0.130 Uiso 0.577(9) 1 calc R U P A 1
C57B C 0.0472(17) 0.9329(16) 0.8450(16) 0.103(6) Uani 0.423(9) 1 d D U P A 2
H57D H 0.050099 0.876217 0.858842 0.154 Uiso 0.423(9) 1 calc R U P A 2
H57E H 0.044554 0.959919 0.788818 0.154 Uiso 0.423(9) 1 calc R U P A 2
H57F H -0.008447 0.947992 0.873090 0.154 Uiso 0.423(9) 1 calc R U P A 2
C58 C 0.0513(13) 0.9324(12) 0.9231(11) 0.106(6) Uani 0.577(9) 1 d D U P A 1
H58A H 0.036712 0.881724 0.924072 0.159 Uiso 0.577(9) 1 calc R U P A 1
H58B H -0.002968 0.968957 0.910961 0.159 Uiso 0.577(9) 1 calc R U P A 1
H58C H 0.067823 0.925685 0.974098 0.159 Uiso 0.577(9) 1 calc R U P A 1
C58B C 0.1030(19) 0.9774(16) 0.9374(12) 0.094(6) Uani 0.423(9) 1 d D U P A 2
H58D H 0.054836 1.019885 0.924798 0.140 Uiso 0.423(9) 1 calc R U P A 2
H58E H 0.156543 0.994644 0.951397 0.140 Uiso 0.423(9) 1 calc R U P A 2
H58F H 0.078318 0.931653 0.981278 0.140 Uiso 0.423(9) 1 calc R U P A 2
C59 C 0.2475(13) 0.8645(12) 0.9388(14) 0.052(4) Uani 0.577(9) 1 d D U P A 1
H59 H 0.225687 0.880573 0.980712 0.063 Uiso 0.577(9) 1 calc R U P A 1
C59B C 0.2721(19) 0.8761(19) 0.945(2) 0.062(6) Uani 0.423(9) 1 d D U P A 2
H59B H 0.256137 0.898383 0.983088 0.075 Uiso 0.423(9) 1 calc R U P A 2
C60 C 0.3201(13) 0.8067(11) 0.9484(10) 0.044(4) Uani 0.577(9) 1 d D U P A 1
C60B C 0.3471(19) 0.8200(18) 0.9547(16) 0.062(6) Uani 0.423(9) 1 d D U P A 2
C61 C 0.354(2) 0.7815(14) 0.8877(12) 0.047(4) Uani 0.577(9) 1 d D U P A 1
C61B C 0.363(3) 0.797(2) 0.8909(18) 0.052(5) Uani 0.423(9) 1 d D U P A 2
C62 C 0.3659(16) 0.7689(15) 1.0180(12) 0.071(5) Uani 0.577(9) 1 d D U P A 1
C62B C 0.398(2) 0.784(2) 1.0208(17) 0.074(5) Uani 0.423(9) 1 d D U P A 2
C63 C 0.3365(16) 0.6855(13) 1.0661(10) 0.065(5) Uani 0.577(9) 1 d . U P A 1
H63A H 0.333559 0.658079 1.031340 0.097 Uiso 0.577(9) 1 calc R U P A 1
H63B H 0.275216 0.687090 1.094959 0.097 Uiso 0.577(9) 1 calc R U P A 1
H63C H 0.381691 0.657768 1.102708 0.097 Uiso 0.577(9) 1 calc R U P A 1
C63B C 0.370(3) 0.704(2) 1.0796(19) 0.083(6) Uani 0.423(9) 1 d . U P A 2
H63D H 0.418070 0.679952 1.114029 0.125 Uiso 0.423(9) 1 calc R U P A 2
H63E H 0.361341 0.669910 1.052040 0.125 Uiso 0.423(9) 1 calc R U P A 2
H63F H 0.311110 0.709092 1.110543 0.125 Uiso 0.423(9) 1 calc R U P A 2
C64 C 0.3520(16) 0.8097(13) 1.0775(12) 0.068(5) Uani 0.577(9) 1 d . U P A 1
H64A H 0.374519 0.862735 1.052060 0.102 Uiso 0.577(9) 1 calc R U P A 1
H64B H 0.386759 0.779518 1.121605 0.102 Uiso 0.577(9) 1 calc R U P A 1
H64C H 0.285886 0.812449 1.096086 0.102 Uiso 0.577(9) 1 calc R U P A 1
C64B C 0.390(2) 0.840(2) 1.063(2) 0.086(7) Uani 0.423(9) 1 d . U P A 2
H64D H 0.325025 0.853972 1.074800 0.129 Uiso 0.423(9) 1 calc R U P A 2
H64E H 0.422435 0.887905 1.029000 0.129 Uiso 0.423(9) 1 calc R U P A 2
H64F H 0.419397 0.815341 1.110988 0.129 Uiso 0.423(9) 1 calc R U P A 2
C65 C 0.4732(17) 0.7592(15) 0.9912(14) 0.064(4) Uani 0.577(9) 1 d D U P A 1
C65B C 0.502(2) 0.775(2) 0.994(2) 0.070(6) Uani 0.423(9) 1 d D U P A 2
C66 C 0.494(2) 0.743(2) 0.9238(17) 0.060(5) Uani 0.577(9) 1 d D U P A 1
C66B C 0.509(3) 0.748(3) 0.934(3) 0.064(6) Uani 0.423(9) 1 d D U P A 2
C67 C 0.588(2) 0.733(5) 0.898(3) 0.061(4) Uani 0.577(9) 1 d D U P A 1
C67B C 0.597(3) 0.733(7) 0.898(4) 0.060(5) Uani 0.423(9) 1 d D U P A 2
C68 C 0.662(3) 0.741(4) 0.934(2) 0.069(5) Uani 0.577(9) 1 d D U P A 1
H68 H 0.724473 0.732991 0.915033 0.082 Uiso 0.577(9) 1 calc R U P A 1
C68B C 0.675(4) 0.745(5) 0.927(3) 0.068(6) Uani 0.423(9) 1 d D U P A 2
H68B H 0.735648 0.735863 0.904582 0.082 Uiso 0.423(9) 1 calc R U P A 2
C69 C 0.6396(14) 0.763(2) 0.9985(17) 0.080(4) Uani 0.577(9) 1 d D U P A 1
C69B C 0.664(2) 0.771(3) 0.989(2) 0.084(5) Uani 0.423(9) 1 d D U P A 2
C70 C 0.5464(14) 0.7670(13) 1.0269(13) 0.064(4) Uani 0.577(9) 1 d D U P A 1
H70 H 0.531894 0.775734 1.073900 0.077 Uiso 0.577(9) 1 calc R U P A 1
C70B C 0.5781(19) 0.791(2) 1.022(2) 0.079(6) Uani 0.423(9) 1 d D U P A 2
H70B H 0.571832 0.813969 1.060028 0.094 Uiso 0.423(9) 1 calc R U P A 2
C71 C 0.7178(15) 0.7666(11) 1.0417(11) 0.106(5) Uani 0.577(9) 1 d D U P A 1
C71B C 0.7385(19) 0.7842(16) 1.0306(15) 0.113(5) Uani 0.423(9) 1 d D U P A 2
C72 C 0.7015(18) 0.8368(12) 1.0664(15) 0.116(6) Uani 0.577(9) 1 d D U P A 1
H72A H 0.706323 0.885453 1.020031 0.174 Uiso 0.577(9) 1 calc R U P A 1
H72B H 0.748219 0.834369 1.099896 0.174 Uiso 0.577(9) 1 calc R U P A 1
H72C H 0.639471 0.835400 1.094963 0.174 Uiso 0.577(9) 1 calc R U P A 1
C72B C 0.727(3) 0.764(2) 1.1177(14) 0.126(7) Uani 0.423(9) 1 d D U P A 2
H72D H 0.678371 0.799316 1.130433 0.190 Uiso 0.423(9) 1 calc R U P A 2
H72E H 0.785312 0.770097 1.133850 0.190 Uiso 0.423(9) 1 calc R U P A 2
H72F H 0.708418 0.709840 1.145080 0.190 Uiso 0.423(9) 1 calc R U P A 2
C73 C 0.7232(18) 0.6959(12) 1.1174(11) 0.120(6) Uani 0.577(9) 1 d D U P A 1
H73A H 0.662120 0.688920 1.148169 0.180 Uiso 0.577(9) 1 calc R U P A 1
H73B H 0.768451 0.704151 1.146904 0.180 Uiso 0.577(9) 1 calc R U P A 1
H73C H 0.742487 0.649139 1.106000 0.180 Uiso 0.577(9) 1 calc R U P A 1
C73B C 0.822(2) 0.7345(19) 1.0142(18) 0.112(6) Uani 0.423(9) 1 d D U P A 2
H73D H 0.813656 0.679411 1.047841 0.168 Uiso 0.423(9) 1 calc R U P A 2
H73E H 0.878291 0.751606 1.024579 0.168 Uiso 0.423(9) 1 calc R U P A 2
H73F H 0.828098 0.740564 0.959555 0.168 Uiso 0.423(9) 1 calc R U P A 2
C74 C 0.8135(18) 0.7767(16) 0.9943(14) 0.134(6) Uani 0.577(9) 1 d D U P A 1
H74A H 0.822017 0.741585 0.966011 0.201 Uiso 0.577(9) 1 calc R U P A 1
H74B H 0.861524 0.763932 1.029380 0.201 Uiso 0.577(9) 1 calc R U P A 1
H74C H 0.818156 0.831017 0.957151 0.201 Uiso 0.577(9) 1 calc R U P A 1
C74B C 0.763(3) 0.8693(15) 0.9912(18) 0.127(7) Uani 0.423(9) 1 d D U P A 2
H74D H 0.829623 0.872023 0.972312 0.190 Uiso 0.423(9) 1 calc R U P A 2
H74E H 0.749185 0.894772 1.028543 0.190 Uiso 0.423(9) 1 calc R U P A 2
H74F H 0.727141 0.895930 0.947164 0.190 Uiso 0.423(9) 1 calc R U P A 2
Cl1S Cl 0.4779(4) 0.7972(3) 0.2547(3) 0.0698(14) Uani 0.5 1 d . . P . .
Cl2S Cl 0.3948(4) 0.6455(4) 0.3227(5) 0.0902(19) Uani 0.5 1 d . . P . .
C1S C 0.4795(13) 0.7014(11) 0.3270(12) 0.059(5) Uani 0.5 1 d . . P . .
H1SA H 0.540979 0.675093 0.321064 0.071 Uiso 0.5 1 calc R U P . .
H1SB H 0.470909 0.704630 0.378905 0.071 Uiso 0.5 1 calc R U P . .
O1E O 0.8990(7) 0.8420(7) 0.6548(6) 0.121(4) Uani 1 1 d . . . . .
C1E C 0.8864(11) 0.7160(9) 0.6632(8) 0.106(4) Uani 1 1 d . . . . .
H1EA H 0.895425 0.734291 0.606280 0.159 Uiso 1 1 calc R U . . .
H1EB H 0.850073 0.669101 0.684705 0.159 Uiso 1 1 calc R U . . .
H1EC H 0.946873 0.703429 0.683188 0.159 Uiso 1 1 calc R U . . .
C2E C 0.8370(11) 0.7773(8) 0.6860(8) 0.105(5) Uani 1 1 d . . . . .
H2EA H 0.824546 0.759101 0.743342 0.126 Uiso 1 1 calc R U . . .
H2EB H 0.777273 0.793215 0.663565 0.126 Uiso 1 1 calc R U . . .
C3E C 0.8585(14) 0.9092(10) 0.6752(12) 0.140(7) Uani 1 1 d . . . . .
H3EA H 0.847765 0.894216 0.732331 0.168 Uiso 1 1 calc R U . . .
H3EB H 0.799432 0.929973 0.652842 0.168 Uiso 1 1 calc R U . . .
C4E C 0.9323(18) 0.9673(13) 0.6390(12) 0.211(13) Uani 1 1 d . . . . .
H4EA H 0.954909 0.968981 0.586682 0.317 Uiso 1 1 calc R U . . .
H4EB H 0.983745 0.951784 0.670984 0.317 Uiso 1 1 calc R U . . .
H4EC H 0.906475 1.019220 0.635492 0.317 Uiso 1 1 calc R U . . .
O2E O 1.0946(19) 0.6198(14) 0.9216(15) 0.163(9) Uani 0.5 1 d D U P . .
C5E C 1.009(2) 0.719(2) 0.8305(17) 0.160(13) Uani 0.5 1 d D U P . .
H5EA H 0.999315 0.776158 0.806024 0.240 Uiso 0.5 1 calc R U P . .
H5EB H 0.948387 0.695524 0.850025 0.240 Uiso 0.5 1 calc R U P . .
H5EC H 1.041277 0.699161 0.792027 0.240 Uiso 0.5 1 calc R U P . .
C6E C 1.065(2) 0.6986(15) 0.8966(17) 0.149(12) Uani 0.5 1 d D U P . .
H6EA H 1.119855 0.731408 0.879617 0.179 Uiso 0.5 1 calc R U P . .
H6EB H 1.027680 0.709144 0.940065 0.179 Uiso 0.5 1 calc R U P . .
C7E C 1.158(2) 0.5890(19) 0.9770(19) 0.151(11) Uani 0.5 1 d D U P . .
H7EA H 1.132365 0.597045 1.025196 0.181 Uiso 0.5 1 calc R U P . .
H7EB H 1.216601 0.616873 0.956551 0.181 Uiso 0.5 1 calc R U P . .
C8E C 1.178(3) 0.5033(19) 0.9951(17) 0.168(15) Uani 0.5 1 d D U P . .
H8EA H 1.242481 0.489208 1.006171 0.253 Uiso 0.5 1 calc R U P . .
H8EB H 1.168233 0.491644 0.950336 0.253 Uiso 0.5 1 calc R U P . .
H8EC H 1.136261 0.473129 1.040596 0.253 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.700(5) . ?
Mo1 O2 1.698(5) . ?
Mo1 O3 1.963(5) . ?
Mo1 O4 1.966(5) . ?
Mo1 O5 2.247(5) . ?
Mo1 O7 2.244(5) . ?
Cu1 O5 2.062(4) . ?
Cu1 N1 1.939(6) . ?
Cu1 N2 1.973(6) . ?
Cu2 O7 2.076(5) . ?
Cu2 N4 1.965(6) . ?
Cu2 N5 1.944(6) . ?
O3 C36 1.336(8) . ?
O4 C38 1.360(9) . ?
O5 C37 1.329(8) . ?
O6 C17 1.381(8) . ?
O6 C26 1.388(9) . ?
O7 C43 1.330(9) . ?
O8 C61 1.36(3) . ?
O8 C66 1.34(4) . ?
O8B C61B 1.41(5) . ?
O8B C66B 1.35(6) . ?
N1 C1 1.332(9) . ?
N1 C5 1.355(9) . ?
N2 C25 1.422(9) . ?
N2 C31 1.276(9) . ?
N3 C6 1.465(10) . ?
N3 C7 1.453(10) . ?
N3 C8 1.429(9) . ?
N4 C44 1.277(10) . ?
N4 C67 1.440(13) . ?
N4 C67B 1.444(15) . ?
N5 C45 1.354(11) . ?
N5 C49 1.352(10) . ?
N6 C50 1.466(10) . ?
N6 C51 1.456(11) . ?
N6 C52 1.452(13) . ?
N6 C52B 1.464(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(10) . ?
C5 C6 1.501(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.375(10) . ?
C8 C17 1.423(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(11) . ?
C10 C11 1.533(11) . ?
C10 C15 1.387(12) . ?
C11 C12 1.504(11) . ?
C11 C12B 1.521(15) . ?
C11 C13 1.541(11) . ?
C11 C13B 1.519(15) . ?
C11 C14 1.514(11) . ?
C11 C14B 1.540(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(11) . ?
C16 C17 1.393(10) . ?
C16 C18 1.542(11) . ?
C18 C19 1.530(11) . ?
C18 C20 1.509(10) . ?
C18 C21 1.513(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(10) . ?
C21 C26 1.378(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(10) . ?
C23 C24 1.374(10) . ?
C23 C27 1.533(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(10) . ?
C25 C26 1.389(10) . ?
C27 C28 1.535(11) . ?
C27 C29 1.518(11) . ?
C27 C30 1.542(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.440(9) . ?
C32 C33 1.420(10) . ?
C32 C37 1.413(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.348(9) . ?
C36 C37 1.457(9) . ?
C38 C39 1.378(11) . ?
C38 C43 1.405(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.426(11) . ?
C42 C43 1.402(11) . ?
C42 C44 1.445(11) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.380(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(10) . ?
C49 C50 1.482(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.395(12) . ?
C52 C61 1.396(13) . ?
C52B C53B 1.409(14) . ?
C52B C61B 1.408(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(13) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.407(14) . ?
C54 C55 1.523(15) . ?
C54 C59 1.403(13) . ?
C54B C55B 1.532(17) . ?
C54B C59B 1.410(14) . ?
C55 C56 1.50(3) . ?
C55 C57 1.510(14) . ?
C55 C58 1.508(14) . ?
C55B C56B 1.525(15) . ?
C55B C57B 1.519(15) . ?
C55B C58B 1.524(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.407(12) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.411(14) . ?
C60 C61 1.404(13) . ?
C60 C62 1.445(13) . ?
C60B C61B 1.407(14) . ?
C60B C62B 1.431(14) . ?
C62 C63 1.53(3) . ?
C62 C64 1.56(3) . ?
C62 C65 1.59(3) . ?
C62B C63B 1.52(5) . ?
C62B C64B 1.53(5) . ?
C62B C65B 1.54(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 C66 1.400(13) . ?
C65 C70 1.39(3) . ?
C65B C66B 1.400(14) . ?
C65B C70B 1.408(14) . ?
C66 C67 1.403(13) . ?
C66B C67B 1.406(14) . ?
C67 C68 1.399(13) . ?
C67B C68B 1.401(14) . ?
C68 H68 0.9500 . ?
C68 C69 1.409(13) . ?
C68B H68B 0.9500 . ?
C68B C69B 1.409(14) . ?
C69 C70 1.393(13) . ?
C69 C71 1.516(16) . ?
C69B C70B 1.403(14) . ?
C69B C71B 1.515(18) . ?
C70 H70 0.9500 . ?
C70B H70B 0.9500 . ?
C71 C72 1.534(14) . ?
C71 C73 1.517(14) . ?
C71 C74 1.529(14) . ?
C71B C72B 1.518(15) . ?
C71B C73B 1.522(15) . ?
C71B C74B 1.517(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
Cl1S C1S 1.77(2) . ?
Cl2S C1S 1.72(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O1E C2E 1.458(15) . ?
O1E C3E 1.488(19) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C2E 1.458(19) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.50(2) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
O2E C6E 1.393(15) . ?
O2E C7E 1.407(15) . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
C5E C6E 1.495(16) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C7E C8E 1.499(16) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 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 O3 93.6(2) . . ?
O1 Mo1 O4 104.7(2) . . ?
O1 Mo1 O5 165.9(2) . . ?
O1 Mo1 O7 89.0(2) . . ?
O2 Mo1 O1 102.8(2) . . ?
O2 Mo1 O3 105.7(2) . . ?
O2 Mo1 O4 93.4(2) . . ?
O2 Mo1 O5 88.3(2) . . ?
O2 Mo1 O7 165.5(2) . . ?
O3 Mo1 O4 150.0(2) . . ?
O3 Mo1 O5 74.86(18) . . ?
O3 Mo1 O7 81.50(19) . . ?
O4 Mo1 O5 83.00(19) . . ?
O4 Mo1 O7 75.37(19) . . ?
O7 Mo1 O5 81.46(18) . . ?
N1 Cu1 O5 129.0(2) . . ?
N1 Cu1 N2 133.5(2) . . ?
N2 Cu1 O5 93.0(2) . . ?
N4 Cu2 O7 93.0(2) . . ?
N5 Cu2 O7 128.5(2) . . ?
N5 Cu2 N4 134.1(3) . . ?
C36 O3 Mo1 123.3(4) . . ?
C38 O4 Mo1 120.3(4) . . ?
Cu1 O5 Mo1 123.9(2) . . ?
C37 O5 Mo1 112.6(4) . . ?
C37 O5 Cu1 123.0(4) . . ?
C17 O6 C26 112.7(5) . . ?
Cu2 O7 Mo1 124.0(2) . . ?
C43 O7 Mo1 112.4(4) . . ?
C43 O7 Cu2 122.1(5) . . ?
C66 O8 C61 110(2) . . ?
C66B O8B C61B 118(3) . . ?
C1 N1 Cu1 122.8(5) . . ?
C1 N1 C5 117.0(6) . . ?
C5 N1 Cu1 120.1(5) . . ?
C25 N2 Cu1 116.4(4) . . ?
C31 N2 Cu1 126.3(5) . . ?
C31 N2 C25 117.1(6) . . ?
C7 N3 C6 114.9(6) . . ?
C8 N3 C6 113.2(6) . . ?
C8 N3 C7 113.5(6) . . ?
C44 N4 Cu2 126.6(5) . . ?
C44 N4 C67 118(3) . . ?
C44 N4 C67B 115(4) . . ?
C67 N4 Cu2 115(3) . . ?
C67B N4 Cu2 118(4) . . ?
C45 N5 Cu2 120.3(6) . . ?
C49 N5 Cu2 121.1(5) . . ?
C49 N5 C45 118.6(7) . . ?
C51 N6 C50 114.6(7) . . ?
C51 N6 C52B 115(3) . . ?
C52 N6 C50 113.5(17) . . ?
C52 N6 C51 110(2) . . ?
C52B N6 C50 114(3) . . ?
N1 C1 H1 117.4 . . ?
N1 C1 C2 125.2(7) . . ?
C2 C1 H1 117.4 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(7) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(7) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.9(7) . . ?
N1 C5 C6 116.6(6) . . ?
C4 C5 C6 121.5(7) . . ?
N3 C6 C5 108.1(6) . . ?
N3 C6 H6A 110.1 . . ?
N3 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N3 124.6(7) . . ?
C9 C8 C17 117.7(7) . . ?
C17 C8 N3 117.4(6) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(8) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 119.9(8) . . ?
C15 C10 C9 117.7(7) . . ?
C15 C10 C11 122.4(7) . . ?
C10 C11 C13 110.9(8) . . ?
C10 C11 C14B 111.7(13) . . ?
C12 C11 C10 109.0(8) . . ?
C12 C11 C13 113.5(10) . . ?
C12 C11 C14 109.0(10) . . ?
C12B C11 C10 110.3(13) . . ?
C12B C11 C14B 105(2) . . ?
C13B C11 C10 109.6(13) . . ?
C13B C11 C12B 113(2) . . ?
C13B C11 C14B 107(2) . . ?
C14 C11 C10 108.8(7) . . ?
C14 C11 C13 105.4(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10 C15 H15 118.3 . . ?
C10 C15 C16 123.4(7) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 116.9(8) . . ?
C15 C16 C18 126.1(7) . . ?
C17 C16 C18 117.0(6) . . ?
O6 C17 C8 117.3(6) . . ?
O6 C17 C16 120.1(7) . . ?
C16 C17 C8 122.5(7) . . ?
C19 C18 C16 107.5(7) . . ?
C20 C18 C16 113.0(6) . . ?
C20 C18 C19 107.6(6) . . ?
C20 C18 C21 113.7(6) . . ?
C21 C18 C16 105.7(6) . . ?
C21 C18 C19 109.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 124.5(6) . . ?
C26 C21 C18 118.4(7) . . ?
C26 C21 C22 117.1(7) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.3(7) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C27 119.3(6) . . ?
C24 C23 C22 117.5(7) . . ?
C24 C23 C27 123.3(7) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 121.9(7) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 N2 123.3(6) . . ?
C24 C25 C26 118.5(6) . . ?
C26 C25 N2 118.0(6) . . ?
O6 C26 C25 117.6(6) . . ?
C21 C26 O6 119.9(6) . . ?
C21 C26 C25 122.6(7) . . ?
C23 C27 C28 109.7(6) . . ?
C23 C27 C30 111.5(6) . . ?
C28 C27 C30 108.7(7) . . ?
C29 C27 C23 110.4(7) . . ?
C29 C27 C28 108.1(7) . . ?
C29 C27 C30 108.4(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31 116.6 . . ?
N2 C31 C32 126.7(7) . . ?
C32 C31 H31 116.6 . . ?
C33 C32 C31 117.1(7) . . ?
C37 C32 C31 124.8(6) . . ?
C37 C32 C33 118.1(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
O3 C36 C35 126.0(6) . . ?
O3 C36 C37 113.8(6) . . ?
C35 C36 C37 120.2(6) . . ?
O5 C37 C32 125.9(6) . . ?
O5 C37 C36 115.5(6) . . ?
C32 C37 C36 118.6(6) . . ?
O4 C38 C39 121.6(7) . . ?
O4 C38 C43 116.7(7) . . ?
C39 C38 C43 121.8(8) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(8) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(8) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C44 116.4(7) . . ?
C43 C42 C41 117.9(7) . . ?
C43 C42 C44 125.4(7) . . ?
O7 C43 C38 115.3(7) . . ?
O7 C43 C42 125.9(7) . . ?
C42 C43 C38 118.8(7) . . ?
N4 C44 C42 126.1(8) . . ?
N4 C44 H44 116.9 . . ?
C42 C44 H44 116.9 . . ?
N5 C45 H45 118.3 . . ?
N5 C45 C46 123.4(8) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 121.5 . . ?
C45 C46 C47 117.0(8) . . ?
C47 C46 H46 121.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(8) . . ?
C49 C48 H48 119.8 . . ?
N5 C49 C48 120.7(7) . . ?
N5 C49 C50 116.3(6) . . ?
C48 C49 C50 123.0(7) . . ?
N6 C50 C49 110.5(7) . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N6 121.9(19) . . ?
C53 C52 C61 125.1(17) . . ?
C61 C52 N6 112.6(16) . . ?
C53B C52B N6 124(3) . . ?
C61B C52B N6 126(2) . . ?
C61B C52B C53B 109(3) . . ?
C52 C53 H53 120.8 . . ?
C52 C53 C54 118.3(19) . . ?
C54 C53 H53 120.8 . . ?
C52B C53B H53B 117.8 . . ?
C54B C53B C52B 124(3) . . ?
C54B C53B H53B 117.8 . . ?
C53 C54 C55 122.7(17) . . ?
C53 C54 C59 118.1(19) . . ?
C59 C54 C55 119.2(17) . . ?
C53B C54B C55B 113(2) . . ?
C53B C54B C59B 119(3) . . ?
C59B C54B C55B 128(2) . . ?
C56 C55 C54 111(2) . . ?
C56 C55 C57 107.8(14) . . ?
C56 C55 C58 108.7(14) . . ?
C57 C55 C54 111.6(16) . . ?
C58 C55 C54 108(2) . . ?
C58 C55 C57 108.9(13) . . ?
C56B C55B C54B 105(3) . . ?
C57B C55B C54B 121(3) . . ?
C57B C55B C56B 106.7(13) . . ?
C57B C55B C58B 107.8(13) . . ?
C58B C55B C54B 109(2) . . ?
C58B C55B C56B 106.4(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55B C57B H57D 109.5 . . ?
C55B C57B H57E 109.5 . . ?
C55B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55B C58B H58D 109.5 . . ?
C55B C58B H58E 109.5 . . ?
C55B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C54 C59 H59 118.9 . . ?
C54 C59 C60 122.2(17) . . ?
C60 C59 H59 118.9 . . ?
C54B C59B H59B 118.5 . . ?
C54B C59B C60B 123(3) . . ?
C60B C59B H59B 118.5 . . ?
C59 C60 C62 125.1(17) . . ?
C61 C60 C59 120.3(17) . . ?
C61 C60 C62 114.7(18) . . ?
C59B C60B C62B 128(3) . . ?
C61B C60B C59B 110(3) . . ?
C61B C60B C62B 122(3) . . ?
O8 C61 C52 120.9(19) . . ?
O8 C61 C60 123(2) . . ?
C52 C61 C60 115.9(18) . . ?
O8B C61B C52B 111(3) . . ?
O8B C61B C60B 115(3) . . ?
C60B C61B C52B 134(3) . . ?
C60 C62 C63 113.3(18) . . ?
C60 C62 C64 116.6(19) . . ?
C60 C62 C65 107.4(17) . . ?
C63 C62 C64 104.3(16) . . ?
C63 C62 C65 104.6(18) . . ?
C64 C62 C65 110.1(16) . . ?
C60B C62B C63B 118(3) . . ?
C60B C62B C64B 107(3) . . ?
C60B C62B C65B 110(3) . . ?
C63B C62B C64B 109(3) . . ?
C63B C62B C65B 106(3) . . ?
C64B C62B C65B 106(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C66 C65 C62 115.4(19) . . ?
C70 C65 C62 126.5(17) . . ?
C70 C65 C66 118(2) . . ?
C66B C65B C62B 108(3) . . ?
C66B C65B C70B 124(3) . . ?
C70B C65B C62B 128(3) . . ?
O8 C66 C65 120(3) . . ?
O8 C66 C67 122(2) . . ?
C65 C66 C67 118(2) . . ?
O8B C66B C65B 128(4) . . ?
O8B C66B C67B 110(3) . . ?
C65B C66B C67B 120(3) . . ?
C66 C67 N4 115(2) . . ?
C68 C67 N4 121(2) . . ?
C68 C67 C66 124.4(18) . . ?
C66B C67B N4 120(3) . . ?
C68B C67B N4 122(3) . . ?
C68B C67B C66B 117(3) . . ?
C67 C68 H68 121.4 . . ?
C67 C68 C69 117(2) . . ?
C69 C68 H68 121.4 . . ?
C67B C68B H68B 119.9 . . ?
C67B C68B C69B 120(3) . . ?
C69B C68B H68B 119.9 . . ?
C68 C69 C71 118.3(19) . . ?
C70 C69 C68 118(2) . . ?
C70 C69 C71 122.9(19) . . ?
C68B C69B C71B 129(3) . . ?
C70B C69B C68B 124(3) . . ?
C70B C69B C71B 108(2) . . ?
C65 C70 C69 124.4(18) . . ?
C65 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
C65B C70B H70B 123.2 . . ?
C69B C70B C65B 114(3) . . ?
C69B C70B H70B 123.2 . . ?
C69 C71 C72 110.7(19) . . ?
C69 C71 C73 112(2) . . ?
C69 C71 C74 114.6(19) . . ?
C73 C71 C72 104.6(11) . . ?
C73 C71 C74 108.9(12) . . ?
C74 C71 C72 105.2(12) . . ?
C69B C71B C72B 123(3) . . ?
C69B C71B C73B 104(2) . . ?
C69B C71B C74B 108(3) . . ?
C72B C71B C73B 106.3(13) . . ?
C74B C71B C72B 107.2(14) . . ?
C74B C71B C73B 107.6(14) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
Cl1S C1S H1SA 109.0 . . ?
Cl1S C1S H1SB 109.0 . . ?
Cl2S C1S Cl1S 113.1(11) . . ?
Cl2S C1S H1SA 109.0 . . ?
Cl2S C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
C2E O1E C3E 111.2(13) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
O1E C2E H2EA 110.8 . . ?
O1E C2E H2EB 110.8 . . ?
C1E C2E O1E 104.8(13) . . ?
C1E C2E H2EA 110.8 . . ?
C1E C2E H2EB 110.8 . . ?
H2EA C2E H2EB 108.9 . . ?
O1E C3E H3EA 111.3 . . ?
O1E C3E H3EB 111.3 . . ?
O1E C3E C4E 102.3(18) . . ?
H3EA C3E H3EB 109.2 . . ?
C4E C3E H3EA 111.3 . . ?
C4E C3E H3EB 111.3 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C6E O2E C7E 120(3) . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C6E C5E H5EA 109.5 . . ?
C6E C5E H5EB 109.5 . . ?
C6E C5E H5EC 109.5 . . ?
O2E C6E C5E 110(2) . . ?
O2E C6E H6EA 109.7 . . ?
O2E C6E H6EB 109.7 . . ?
C5E C6E H6EA 109.7 . . ?
C5E C6E H6EB 109.7 . . ?
H6EA C6E H6EB 108.2 . . ?
O2E C7E H7EA 109.6 . . ?
O2E C7E H7EB 109.6 . . ?
O2E C7E C8E 110.2(19) . . ?
H7EA C7E H7EB 108.1 . . ?
C8E C7E H7EA 109.6 . . ?
C8E C7E H7EB 109.6 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 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 O3 C36 C35 -179.0(5) . . . . ?
Mo1 O3 C36 C37 1.7(7) . . . . ?
Mo1 O4 C38 C39 178.9(6) . . . . ?
Mo1 O4 C38 C43 -0.6(9) . . . . ?
Mo1 O5 C37 C32 -177.9(6) . . . . ?
Mo1 O5 C37 C36 0.5(7) . . . . ?
Mo1 O7 C43 C38 1.4(8) . . . . ?
Mo1 O7 C43 C42 -178.5(7) . . . . ?
Cu1 O5 C37 C32 -6.3(9) . . . . ?
Cu1 O5 C37 C36 172.1(4) . . . . ?
Cu1 N1 C1 C2 -175.6(6) . . . . ?
Cu1 N1 C5 C4 178.7(5) . . . . ?
Cu1 N1 C5 C6 -0.7(8) . . . . ?
Cu1 N2 C25 C24 -117.2(7) . . . . ?
Cu1 N2 C25 C26 57.6(8) . . . . ?
Cu1 N2 C31 C32 -5.3(11) . . . . ?
Cu2 O7 C43 C38 168.3(5) . . . . ?
Cu2 O7 C43 C42 -11.6(10) . . . . ?
Cu2 N4 C44 C42 -3.0(14) . . . . ?
Cu2 N4 C67 C66 54(7) . . . . ?
Cu2 N4 C67 C68 -126(6) . . . . ?
Cu2 N4 C67B C66B 54(10) . . . . ?
Cu2 N4 C67B C68B -119(8) . . . . ?
Cu2 N5 C45 C46 179.9(6) . . . . ?
Cu2 N5 C49 C48 178.8(5) . . . . ?
Cu2 N5 C49 C50 0.5(8) . . . . ?
O3 C36 C37 O5 -1.3(8) . . . . ?
O3 C36 C37 C32 177.1(6) . . . . ?
O4 C38 C39 C40 179.8(8) . . . . ?
O4 C38 C43 O7 -0.6(10) . . . . ?
O4 C38 C43 C42 179.3(7) . . . . ?
O8 C66 C67 N4 7(8) . . . . ?
O8 C66 C67 C68 -174(6) . . . . ?
O8B C66B C67B N4 -5(11) . . . . ?
O8B C66B C67B C68B 169(8) . . . . ?
N1 C1 C2 C3 -3.5(11) . . . . ?
N1 C5 C6 N3 52.1(8) . . . . ?
N2 C25 C26 O6 2.4(10) . . . . ?
N2 C25 C26 C21 -175.9(7) . . . . ?
N2 C31 C32 C33 -173.4(8) . . . . ?
N2 C31 C32 C37 2.6(13) . . . . ?
N3 C8 C9 C10 -172.5(7) . . . . ?
N3 C8 C17 O6 -4.6(10) . . . . ?
N3 C8 C17 C16 172.5(7) . . . . ?
N4 C67 C68 C69 178(6) . . . . ?
N4 C67B C68B C69B 174(8) . . . . ?
N5 C45 C46 C47 0.9(12) . . . . ?
N5 C49 C50 N6 50.9(8) . . . . ?
N6 C52 C53 C54 -170(4) . . . . ?
N6 C52 C61 O8 -6(5) . . . . ?
N6 C52 C61 C60 174(3) . . . . ?
N6 C52B C53B C54B -176(6) . . . . ?
N6 C52B C61B O8B -3(7) . . . . ?
N6 C52B C61B C60B 172(5) . . . . ?
C1 N1 C5 C4 1.7(10) . . . . ?
C1 N1 C5 C6 -177.8(6) . . . . ?
C1 C2 C3 C4 2.7(11) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 N1 -2.4(11) . . . . ?
C3 C4 C5 C6 177.1(7) . . . . ?
C4 C5 C6 N3 -127.4(7) . . . . ?
C5 N1 C1 C2 1.3(11) . . . . ?
C6 N3 C8 C9 33.8(10) . . . . ?
C6 N3 C8 C17 -139.8(7) . . . . ?
C7 N3 C6 C5 -166.9(6) . . . . ?
C7 N3 C8 C9 -99.6(9) . . . . ?
C7 N3 C8 C17 86.9(9) . . . . ?
C8 N3 C6 C5 60.5(7) . . . . ?
C8 C9 C10 C11 178.1(7) . . . . ?
C8 C9 C10 C15 -0.2(12) . . . . ?
C9 C8 C17 O6 -178.6(7) . . . . ?
C9 C8 C17 C16 -1.5(11) . . . . ?
C9 C10 C11 C12 65.3(12) . . . . ?
C9 C10 C11 C12B 130.2(18) . . . . ?
C9 C10 C11 C13 -169.1(9) . . . . ?
C9 C10 C11 C13B -104.6(18) . . . . ?
C9 C10 C11 C14 -53.5(11) . . . . ?
C9 C10 C11 C14B 14.1(19) . . . . ?
C9 C10 C15 C16 -0.3(12) . . . . ?
C10 C15 C16 C17 0.0(11) . . . . ?
C10 C15 C16 C18 177.6(7) . . . . ?
C11 C10 C15 C16 -178.6(7) . . . . ?
C15 C10 C11 C12 -116.5(11) . . . . ?
C15 C10 C11 C12B -51.5(19) . . . . ?
C15 C10 C11 C13 9.2(12) . . . . ?
C15 C10 C11 C13B 73.6(19) . . . . ?
C15 C10 C11 C14 124.7(9) . . . . ?
C15 C10 C11 C14B -167.6(18) . . . . ?
C15 C16 C17 O6 178.0(6) . . . . ?
C15 C16 C17 C8 0.9(11) . . . . ?
C15 C16 C18 C19 103.7(8) . . . . ?
C15 C16 C18 C20 -14.9(10) . . . . ?
C15 C16 C18 C21 -139.8(7) . . . . ?
C16 C18 C21 C22 140.3(7) . . . . ?
C16 C18 C21 C26 -39.3(9) . . . . ?
C17 O6 C26 C21 39.3(9) . . . . ?
C17 O6 C26 C25 -139.0(7) . . . . ?
C17 C8 C9 C10 1.1(12) . . . . ?
C17 C16 C18 C19 -78.7(8) . . . . ?
C17 C16 C18 C20 162.8(7) . . . . ?
C17 C16 C18 C21 37.8(8) . . . . ?
C18 C16 C17 O6 0.1(10) . . . . ?
C18 C16 C17 C8 -176.9(7) . . . . ?
C18 C21 C22 C23 -179.4(7) . . . . ?
C18 C21 C26 O6 2.7(10) . . . . ?
C18 C21 C26 C25 -179.1(7) . . . . ?
C19 C18 C21 C22 -104.4(8) . . . . ?
C19 C18 C21 C26 76.0(9) . . . . ?
C20 C18 C21 C22 15.7(11) . . . . ?
C20 C18 C21 C26 -163.9(7) . . . . ?
C21 C22 C23 C24 -2.1(11) . . . . ?
C21 C22 C23 C27 177.0(7) . . . . ?
C22 C21 C26 O6 -177.0(6) . . . . ?
C22 C21 C26 C25 1.2(11) . . . . ?
C22 C23 C24 C25 2.5(11) . . . . ?
C22 C23 C27 C28 -61.3(9) . . . . ?
C22 C23 C27 C29 57.7(9) . . . . ?
C22 C23 C27 C30 178.3(7) . . . . ?
C23 C24 C25 N2 173.6(7) . . . . ?
C23 C24 C25 C26 -1.1(11) . . . . ?
C24 C23 C27 C28 117.7(8) . . . . ?
C24 C23 C27 C29 -123.3(8) . . . . ?
C24 C23 C27 C30 -2.7(10) . . . . ?
C24 C25 C26 O6 177.4(6) . . . . ?
C24 C25 C26 C21 -0.8(11) . . . . ?
C25 N2 C31 C32 179.8(7) . . . . ?
C26 O6 C17 C8 136.7(7) . . . . ?
C26 O6 C17 C16 -40.4(9) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
C27 C23 C24 C25 -176.5(7) . . . . ?
C31 N2 C25 C24 58.3(10) . . . . ?
C31 N2 C25 C26 -126.9(7) . . . . ?
C31 C32 C33 C34 176.5(8) . . . . ?
C31 C32 C37 O5 3.9(12) . . . . ?
C31 C32 C37 C36 -174.4(7) . . . . ?
C32 C33 C34 C35 -1.6(13) . . . . ?
C33 C32 C37 O5 179.9(7) . . . . ?
C33 C32 C37 C36 1.6(10) . . . . ?
C33 C34 C35 C36 1.0(12) . . . . ?
C34 C35 C36 O3 -178.3(7) . . . . ?
C34 C35 C36 C37 0.8(10) . . . . ?
C35 C36 C37 O5 179.4(6) . . . . ?
C35 C36 C37 C32 -2.2(10) . . . . ?
C37 C32 C33 C34 0.2(12) . . . . ?
C38 C39 C40 C41 2.0(14) . . . . ?
C39 C38 C43 O7 179.9(7) . . . . ?
C39 C38 C43 C42 -0.2(12) . . . . ?
C39 C40 C41 C42 -2.3(15) . . . . ?
C40 C41 C42 C43 1.3(14) . . . . ?
C40 C41 C42 C44 175.1(9) . . . . ?
C41 C42 C43 O7 179.8(8) . . . . ?
C41 C42 C43 C38 -0.1(12) . . . . ?
C41 C42 C44 N4 -171.5(9) . . . . ?
C43 C38 C39 C40 -0.7(13) . . . . ?
C43 C42 C44 N4 1.7(16) . . . . ?
C44 N4 C67 C66 -123(5) . . . . ?
C44 N4 C67 C68 57(8) . . . . ?
C44 N4 C67B C66B -127(7) . . . . ?
C44 N4 C67B C68B 59(11) . . . . ?
C44 C42 C43 O7 6.7(14) . . . . ?
C44 C42 C43 C38 -173.2(8) . . . . ?
C45 N5 C49 C48 0.2(10) . . . . ?
C45 N5 C49 C50 -178.2(7) . . . . ?
C45 C46 C47 C48 0.7(12) . . . . ?
C46 C47 C48 C49 -1.9(12) . . . . ?
C47 C48 C49 N5 1.4(11) . . . . ?
C47 C48 C49 C50 179.7(7) . . . . ?
C48 C49 C50 N6 -127.5(7) . . . . ?
C49 N5 C45 C46 -1.4(11) . . . . ?
C50 N6 C52 C53 34(4) . . . . ?
C50 N6 C52 C61 -138(3) . . . . ?
C50 N6 C52B C53B 39(7) . . . . ?
C50 N6 C52B C61B -129(5) . . . . ?
C51 N6 C50 C49 -170.4(6) . . . . ?
C51 N6 C52 C53 -95(4) . . . . ?
C51 N6 C52 C61 92(3) . . . . ?
C51 N6 C52B C53B -96(6) . . . . ?
C51 N6 C52B C61B 96(6) . . . . ?
C52 N6 C50 C49 63(2) . . . . ?
C52 C53 C54 C55 176(3) . . . . ?
C52 C53 C54 C59 -4(5) . . . . ?
C52B N6 C50 C49 55(3) . . . . ?
C52B C53B C54B C55B -173(5) . . . . ?
C52B C53B C54B C59B 8(8) . . . . ?
C53 C52 C61 O8 -179(3) . . . . ?
C53 C52 C61 C60 1(5) . . . . ?
C53 C54 C55 C56 -122(3) . . . . ?
C53 C54 C55 C57 -2(4) . . . . ?
C53 C54 C55 C58 118(3) . . . . ?
C53 C54 C59 C60 3(4) . . . . ?
C53B C52B C61B O8B -172(4) . . . . ?
C53B C52B C61B C60B 3(8) . . . . ?
C53B C54B C55B C56B -70(4) . . . . ?
C53B C54B C55B C57B 51(5) . . . . ?
C53B C54B C55B C58B 176(4) . . . . ?
C53B C54B C59B C60B -6(6) . . . . ?
C54 C59 C60 C61 0(3) . . . . ?
C54 C59 C60 C62 180(3) . . . . ?
C54B C59B C60B C61B 3(5) . . . . ?
C54B C59B C60B C62B -172(4) . . . . ?
C55 C54 C59 C60 -176(2) . . . . ?
C55B C54B C59B C60B 175(4) . . . . ?
C59 C54 C55 C56 58(3) . . . . ?
C59 C54 C55 C57 178(2) . . . . ?
C59 C54 C55 C58 -62(3) . . . . ?
C59 C60 C61 O8 178(2) . . . . ?
C59 C60 C61 C52 -2(4) . . . . ?
C59 C60 C62 C63 104(2) . . . . ?
C59 C60 C62 C64 -17(3) . . . . ?
C59 C60 C62 C65 -141(2) . . . . ?
C59B C54B C55B C56B 109(5) . . . . ?
C59B C54B C55B C57B -131(4) . . . . ?
C59B C54B C55B C58B -5(6) . . . . ?
C59B C60B C61B O8B 173(3) . . . . ?
C59B C60B C61B C52B -2(6) . . . . ?
C59B C60B C62B C63B 97(4) . . . . ?
C59B C60B C62B C64B -27(4) . . . . ?
C59B C60B C62B C65B -141(3) . . . . ?
C60 C62 C65 C66 -36(3) . . . . ?
C60 C62 C65 C70 143(2) . . . . ?
C60B C62B C65B C66B -44(4) . . . . ?
C60B C62B C65B C70B 135(4) . . . . ?
C61 O8 C66 C65 47(4) . . . . ?
C61 O8 C66 C67 -142(5) . . . . ?
C61 C52 C53 C54 2(6) . . . . ?
C61 C60 C62 C63 -76(2) . . . . ?
C61 C60 C62 C64 163(2) . . . . ?
C61 C60 C62 C65 39(2) . . . . ?
C61B O8B C66B C65B 18(7) . . . . ?
C61B O8B C66B C67B -148(6) . . . . ?
C61B C52B C53B C54B -6(8) . . . . ?
C61B C60B C62B C63B -77(4) . . . . ?
C61B C60B C62B C64B 159(3) . . . . ?
C61B C60B C62B C65B 45(4) . . . . ?
C62 C60 C61 O8 -2(3) . . . . ?
C62 C60 C61 C52 178(3) . . . . ?
C62 C65 C66 O8 -8(4) . . . . ?
C62 C65 C66 C67 -179(5) . . . . ?
C62 C65 C70 C69 -176(3) . . . . ?
C62B C60B C61B O8B -12(4) . . . . ?
C62B C60B C61B C52B 173(5) . . . . ?
C62B C65B C66B O8B 16(7) . . . . ?
C62B C65B C66B C67B -179(6) . . . . ?
C62B C65B C70B C69B 176(4) . . . . ?
C63 C62 C65 C66 85(3) . . . . ?
C63 C62 C65 C70 -97(3) . . . . ?
C63B C62B C65B C66B 85(4) . . . . ?
C63B C62B C65B C70B -96(4) . . . . ?
C64 C62 C65 C66 -164(2) . . . . ?
C64 C62 C65 C70 15(3) . . . . ?
C64B C62B C65B C66B -159(3) . . . . ?
C64B C62B C65B C70B 20(5) . . . . ?
C65 C66 C67 N4 178(5) . . . . ?
C65 C66 C67 C68 -3(9) . . . . ?
C65B C66B C67B N4 -173(7) . . . . ?
C65B C66B C67B C68B 1(12) . . . . ?
C66 O8 C61 C52 136(3) . . . . ?
C66 O8 C61 C60 -44(3) . . . . ?
C66 C65 C70 C69 3(4) . . . . ?
C66 C67 C68 C69 -1(10) . . . . ?
C66B O8B C61B C52B 155(5) . . . . ?
C66B O8B C61B C60B -21(5) . . . . ?
C66B C65B C70B C69B -6(6) . . . . ?
C66B C67B C68B C69B 0(13) . . . . ?
C67 N4 C44 C42 173(3) . . . . ?
C67 C68 C69 C70 6(7) . . . . ?
C67 C68 C69 C71 176(5) . . . . ?
C67B N4 C44 C42 179(4) . . . . ?
C67B C68B C69B C70B -4(10) . . . . ?
C67B C68B C69B C71B 177(7) . . . . ?
C68 C69 C70 C65 -7(5) . . . . ?
C68 C69 C71 C72 141(3) . . . . ?
C68 C69 C71 C73 -103(4) . . . . ?
C68 C69 C71 C74 22(4) . . . . ?
C68B C69B C70B C65B 7(7) . . . . ?
C68B C69B C71B C72B -142(5) . . . . ?
C68B C69B C71B C73B -22(6) . . . . ?
C68B C69B C71B C74B 93(6) . . . . ?
C70 C65 C66 O8 174(3) . . . . ?
C70 C65 C66 C67 2(6) . . . . ?
C70 C69 C71 C72 -50(4) . . . . ?
C70 C69 C71 C73 66(3) . . . . ?
C70 C69 C71 C74 -169(3) . . . . ?
C70B C65B C66B O8B -163(5) . . . . ?
C70B C65B C66B C67B 2(8) . . . . ?
C70B C69B C71B C72B 40(5) . . . . ?
C70B C69B C71B C73B 160(3) . . . . ?
C70B C69B C71B C74B -86(4) . . . . ?
C71 C69 C70 C65 -176(3) . . . . ?
C71B C69B C70B C65B -174(3) . . . . ?
C2E O1E C3E C4E 179.5(13) . . . . ?
C3E O1E C2E C1E -178.7(13) . . . . ?
C6E O2E C7E C8E 179(3) . . . . ?
C7E O2E C6E C5E 172(3) . . . . ?

_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 -0.037 0.246 0.936 35.0 0.0 ?
2 -0.115 0.144 0.326 20.1 5.5 ?
3 0.037 0.754 0.064 35.0 0.0 ?
4 0.115 0.856 0.674 20.1 5.4 ?
5 0.500 0.000 0.000 315.3 90.6 '2 ether'
6 0.500 0.500 -0.439 408.5 163.3 '4 ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MicroMount (MiTeGen) with paratone oil (Parabar 10312, Hampton Research).'
_olex2_submission_special_instructions 'No special instructions were received'
