# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_cu_20230529ca691_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2303932'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 B2 Mo N10'
_chemical_formula_sum            'C33 H33 B2 Mo N10'
_chemical_formula_weight         687.25
_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'
B B 0.0090 0.0039 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0041(15)
_cell_length_b                   18.810(2)
_cell_length_c                   15.8824(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.930(4)
_cell_angle_gamma                90
_cell_volume                     3853.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.61
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0741 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.8325.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25677
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.663
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             7486
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     990
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.027
_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)+(0.0474P)²+0.4478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C24 \\sim C21-C24 \\sim C19A-C24A \\sim C21A-C24A
 with sigma of 0.04
 C21-C25 \\sim C23-C25 \\sim C21A-C25A \\sim C23A-C25A
 with sigma of 0.04
 C27-C31 \\sim C29-C31 \\sim C27A-C31A \\sim C29A-C31A
 with sigma of 0.04
 C31-C33 \\sim C29-C33 \\sim C31A-C33A \\sim C29A-C33A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A \\sim C22
\\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C25A:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C26 \\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C29A \\sim C30
\\sim C30A \\sim C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33 \\sim C33A:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
4. Others
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19A(H19A),
 C21A(H21A), C23A(H23A), C19(H19), C21(H21), C23(H23), C27A(H27A), C29A(H29A),
 C31A(H31A), C27(H27), C29(H29), C31(H31)
5.b Fitted hexagon refined as free rotating group:
 C18(C19A,C20A,C21A,C22A,C23A), C26(C27A,C28A,C29A,C30A,C31A)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,
 H25E,H25F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,H33C),
 C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.45366(2) 0.50054(2) 0.19118(2) 0.03297(7) Uani 1 1 d . . . . .
N1 N 0.56784(12) 0.49807(7) 0.35415(10) 0.0315(3) Uani 1 1 d . . . . .
N2 N 0.36993(12) 0.42092(8) 0.23557(10) 0.0386(3) Uani 1 1 d . . . . .
N3 N 0.41725(12) 0.36860(8) 0.29754(9) 0.0365(3) Uani 1 1 d . . . . .
N4 N 0.54999(12) 0.41249(8) 0.19025(10) 0.0382(3) Uani 1 1 d . . . . .
N5 N 0.57333(12) 0.36078(8) 0.25456(9) 0.0381(3) Uani 1 1 d . . . . .
N6 N 0.56529(12) 0.57815(9) 0.19119(10) 0.0409(4) Uani 1 1 d . . . . .
N7 N 0.59944(13) 0.62951(8) 0.25633(10) 0.0407(4) Uani 1 1 d . . . . .
N8 N 0.38650(12) 0.58886(8) 0.23764(10) 0.0408(4) Uani 1 1 d . . . . .
N9 N 0.44395(12) 0.63799(8) 0.30050(10) 0.0404(4) Uani 1 1 d . . . . .
N10 N 0.37742(17) 0.50243(8) 0.07971(12) 0.0541(5) Uani 1 1 d . . . . .
C1 C 0.57908(13) 0.43552(9) 0.39863(11) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.61271(14) 0.43531(10) 0.49386(11) 0.0381(4) Uani 1 1 d . . . . .
H2 H 0.620178 0.391470 0.525504 0.046 Uiso 1 1 calc R U . . .
C3 C 0.63498(17) 0.49780(9) 0.54189(12) 0.0424(5) Uani 1 1 d . . . . .
H3 H 0.656640 0.497838 0.606505 0.051 Uiso 1 1 calc R U . . .
C4 C 0.62537(15) 0.56046(10) 0.49477(11) 0.0400(4) Uani 1 1 d . . . . .
H4 H 0.641403 0.604166 0.527281 0.048 Uiso 1 1 calc R U . . .
C5 C 0.59242(13) 0.56068(9) 0.39999(11) 0.0333(4) Uani 1 1 d . . . . .
C6 C 0.26803(15) 0.41562(12) 0.21631(14) 0.0480(5) Uani 1 1 d . . . . .
H6 H 0.216359 0.444987 0.173905 0.058 Uiso 1 1 calc R U . . .
C7 C 0.24849(17) 0.36218(12) 0.26600(15) 0.0548(5) Uani 1 1 d . . . . .
H7 H 0.183257 0.347812 0.265542 0.066 Uiso 1 1 calc R U . . .
C8 C 0.34432(17) 0.33399(11) 0.31665(14) 0.0478(5) Uani 1 1 d . . . . .
H8 H 0.357004 0.295809 0.358787 0.057 Uiso 1 1 calc R U . . .
C9 C 0.58963(17) 0.39250(12) 0.12936(14) 0.0519(5) Uani 1 1 d . . . . .
H9 H 0.584824 0.419075 0.076999 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6380(2) 0.32801(14) 0.15408(16) 0.0670(7) Uani 1 1 d . . . . .
H10 H 0.672130 0.301598 0.122983 0.080 Uiso 1 1 calc R U . . .
C11 C 0.62677(18) 0.30973(12) 0.23332(15) 0.0572(6) Uani 1 1 d . . . . .
H11 H 0.652722 0.267606 0.267621 0.069 Uiso 1 1 calc R U . . .
C12 C 0.60882(19) 0.59119(13) 0.13085(14) 0.0564(6) Uani 1 1 d . . . . .
H12 H 0.598517 0.563243 0.078195 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6697(2) 0.65012(16) 0.15593(17) 0.0749(8) Uani 1 1 d . . . . .
H13 H 0.708887 0.670973 0.125127 0.090 Uiso 1 1 calc R U . . .
C14 C 0.66248(19) 0.67303(13) 0.23546(15) 0.0626(6) Uani 1 1 d . . . . .
H14 H 0.696800 0.713361 0.270057 0.075 Uiso 1 1 calc R U . . .
C15 C 0.28710(16) 0.60184(12) 0.22210(15) 0.0514(5) Uani 1 1 d . . . . .
H15 H 0.229912 0.576347 0.179870 0.062 Uiso 1 1 calc R U . . .
C16 C 0.27905(18) 0.65706(13) 0.27555(16) 0.0592(6) Uani 1 1 d . . . . .
H16 H 0.217661 0.676364 0.278340 0.071 Uiso 1 1 calc R U . . .
C17 C 0.37946(18) 0.67814(11) 0.32403(14) 0.0514(5) Uani 1 1 d . . . . .
H17 H 0.400015 0.715552 0.367654 0.062 Uiso 1 1 calc R U . . .
C18 C 0.58397(16) 0.28991(10) 0.39585(12) 0.0433(4) Uani 1 1 d G U . . .
C19A C 0.6869(2) 0.2942(2) 0.4567(4) 0.0432(14) Uani 0.493(15) 1 d DG U P A 2
H19A H 0.723453 0.337833 0.464261 0.052 Uiso 0.493(15) 1 calc R U P A 2
C20A C 0.7363(4) 0.2346(3) 0.5063(5) 0.0459(14) Uani 0.493(15) 1 d G U P A 2
C21A C 0.6828(6) 0.1707(3) 0.4952(5) 0.0546(15) Uani 0.493(15) 1 d DG U P A 2
H21A H 0.716627 0.130026 0.529156 0.066 Uiso 0.493(15) 1 calc R U P A 2
C22A C 0.5799(6) 0.16646(16) 0.4344(6) 0.0577(14) Uani 0.493(15) 1 d G U P A 2
C23A C 0.5305(3) 0.22604(16) 0.3847(4) 0.0548(15) Uani 0.493(15) 1 d DG U P A 2
H23A H 0.460129 0.223118 0.343165 0.066 Uiso 0.493(15) 1 calc R U P A 2
C19 C 0.6856(4) 0.2814(4) 0.4645(4) 0.0412(11) Uani 0.507(15) 1 d D U P A 1
H19 H 0.728104 0.322490 0.483235 0.049 Uiso 0.507(15) 1 calc R U P A 1
C20 C 0.7272(5) 0.2168(5) 0.5062(5) 0.0437(12) Uani 0.507(15) 1 d . U P A 1
C21 C 0.6659(6) 0.1578(4) 0.4770(5) 0.0531(13) Uani 0.507(15) 1 d D U P A 1
H21 H 0.691618 0.113532 0.505683 0.064 Uiso 0.507(15) 1 calc R U P A 1
C22 C 0.5678(6) 0.1597(3) 0.4075(6) 0.0595(14) Uani 0.507(15) 1 d . U P A 1
C23 C 0.5320(5) 0.2259(3) 0.3673(6) 0.0562(13) Uani 0.507(15) 1 d D U P A 1
H23 H 0.467260 0.227068 0.316629 0.067 Uiso 0.507(15) 1 calc R U P A 1
C24 C 0.8380(9) 0.2158(5) 0.5761(8) 0.059(2) Uani 0.507(15) 1 d D U P A 1
H24A H 0.868721 0.263177 0.580085 0.088 Uiso 0.507(15) 1 calc R U P A 1
H24B H 0.878412 0.181206 0.557594 0.088 Uiso 0.507(15) 1 calc R U P A 1
H24C H 0.838625 0.202474 0.635983 0.088 Uiso 0.507(15) 1 calc R U P A 1
C24A C 0.8484(10) 0.2360(6) 0.5730(10) 0.070(3) Uani 0.493(15) 1 d D U P A 2
H24D H 0.892207 0.252590 0.541625 0.105 Uiso 0.493(15) 1 calc R U P A 2
H24E H 0.869865 0.188062 0.597064 0.105 Uiso 0.493(15) 1 calc R U P A 2
H24F H 0.855741 0.268331 0.623588 0.105 Uiso 0.493(15) 1 calc R U P A 2
C25 C 0.5068(9) 0.0928(5) 0.3770(8) 0.097(3) Uani 0.507(15) 1 d D U P A 1
H25A H 0.551149 0.055639 0.368306 0.146 Uiso 0.507(15) 1 calc R U P A 1
H25B H 0.447854 0.101330 0.319087 0.146 Uiso 0.507(15) 1 calc R U P A 1
H25C H 0.481277 0.077544 0.423427 0.146 Uiso 0.507(15) 1 calc R U P A 1
C25A C 0.5173(10) 0.0965(5) 0.4182(8) 0.093(3) Uani 0.493(15) 1 d D U P A 2
H25D H 0.508345 0.076809 0.358463 0.139 Uiso 0.493(15) 1 calc R U P A 2
H25E H 0.449200 0.106093 0.419652 0.139 Uiso 0.493(15) 1 calc R U P A 2
H25F H 0.554775 0.062251 0.466250 0.139 Uiso 0.493(15) 1 calc R U P A 2
C26 C 0.62060(17) 0.70541(10) 0.39630(13) 0.0471(5) Uani 1 1 d G U . . .
C27A C 0.7163(3) 0.7063(3) 0.4694(3) 0.0492(14) Uani 0.508(15) 1 d DG U P B 2
H27A H 0.752199 0.663046 0.491840 0.059 Uiso 0.508(15) 1 calc R U P B 2
C28A C 0.7594(5) 0.7705(4) 0.5098(4) 0.0495(14) Uani 0.508(15) 1 d G U P B 2
C29A C 0.7068(6) 0.8338(2) 0.4771(5) 0.0546(14) Uani 0.508(15) 1 d DG U P B 2
H29A H 0.736237 0.877686 0.504658 0.066 Uiso 0.508(15) 1 calc R U P B 2
C30A C 0.6111(6) 0.83291(11) 0.4039(6) 0.0600(15) Uani 0.508(15) 1 d G U P B 2
C31A C 0.5680(4) 0.76872(17) 0.3635(4) 0.0572(15) Uani 0.508(15) 1 d DG U P B 2
H31A H 0.502639 0.768105 0.313533 0.069 Uiso 0.508(15) 1 calc R U P B 2
C27 C 0.7222(5) 0.7004(3) 0.4645(5) 0.0493(13) Uani 0.492(15) 1 d D U P B 1
H27 H 0.753929 0.654795 0.475875 0.059 Uiso 0.492(15) 1 calc R U P B 1
C28 C 0.7797(7) 0.7575(4) 0.5167(6) 0.0530(13) Uani 0.492(15) 1 d . U P B 1
C29 C 0.7350(7) 0.8237(3) 0.4975(6) 0.0549(13) Uani 0.492(15) 1 d D U P B 1
H29 H 0.770222 0.862811 0.534365 0.066 Uiso 0.492(15) 1 calc R U P B 1
C30 C 0.6409(8) 0.8353(3) 0.4267(6) 0.0581(13) Uani 0.492(15) 1 d . U P B 1
C31 C 0.5872(6) 0.7760(3) 0.3788(5) 0.0544(13) Uani 0.492(15) 1 d D U P B 1
H31 H 0.522304 0.784294 0.329899 0.065 Uiso 0.492(15) 1 calc R U P B 1
C32 C 0.8870(11) 0.7505(7) 0.5912(10) 0.080(3) Uani 0.492(15) 1 d . U P B 1
H32A H 0.886887 0.712605 0.633577 0.119 Uiso 0.492(15) 1 calc R U P B 1
H32B H 0.906861 0.795499 0.624563 0.119 Uiso 0.492(15) 1 calc R U P B 1
H32C H 0.936785 0.738748 0.563814 0.119 Uiso 0.492(15) 1 calc R U P B 1
C32A C 0.8655(9) 0.7696(6) 0.5845(9) 0.065(2) Uani 0.508(15) 1 d . U P B 2
H32D H 0.859870 0.774411 0.643803 0.097 Uiso 0.508(15) 1 calc R U P B 2
H32E H 0.906314 0.809117 0.575847 0.097 Uiso 0.508(15) 1 calc R U P B 2
H32F H 0.899770 0.724497 0.582619 0.097 Uiso 0.508(15) 1 calc R U P B 2
C33 C 0.5916(9) 0.9066(5) 0.4012(8) 0.103(3) Uani 0.492(15) 1 d D U P B 1
H33A H 0.517340 0.902871 0.388145 0.154 Uiso 0.492(15) 1 calc R U P B 1
H33B H 0.600994 0.924044 0.346818 0.154 Uiso 0.492(15) 1 calc R U P B 1
H33C H 0.623965 0.939845 0.451944 0.154 Uiso 0.492(15) 1 calc R U P B 1
C33A C 0.5585(9) 0.9050(5) 0.3668(7) 0.092(3) Uani 0.508(15) 1 d D U P B 2
H33D H 0.611597 0.942080 0.380122 0.138 Uiso 0.508(15) 1 calc R U P B 2
H33E H 0.510833 0.917081 0.396308 0.138 Uiso 0.508(15) 1 calc R U P B 2
H33F H 0.519855 0.901605 0.300598 0.138 Uiso 0.508(15) 1 calc R U P B 2
B1 B 0.54106(16) 0.36289(11) 0.33953(13) 0.0359(4) Uani 1 1 d . . . . .
B2 B 0.56719(17) 0.63400(11) 0.34132(14) 0.0377(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.4564(14) . ?
Mo1 N2 2.1815(16) . ?
Mo1 N4 2.1395(15) . ?
Mo1 N6 2.1387(16) . ?
Mo1 N8 2.1749(16) . ?
Mo1 N10 1.6740(18) . ?
N1 C1 1.350(2) . ?
N1 C5 1.356(2) . ?
N2 N3 1.367(2) . ?
N2 C6 1.341(2) . ?
N3 C8 1.342(2) . ?
N3 B1 1.600(2) . ?
N4 N5 1.355(2) . ?
N4 C9 1.343(2) . ?
N5 C11 1.339(2) . ?
N5 B1 1.582(2) . ?
N6 N7 1.359(2) . ?
N6 C12 1.344(2) . ?
N7 C14 1.337(3) . ?
N7 B2 1.584(2) . ?
N8 N9 1.368(2) . ?
N8 C15 1.338(2) . ?
N9 C17 1.337(2) . ?
N9 B2 1.591(3) . ?
C1 C2 1.398(2) . ?
C1 B1 1.625(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 B2 1.624(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.370(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.360(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9500 . ?
C18 C19A 1.3900 . ?
C18 C23A 1.3900 . ?
C18 C19 1.426(6) . ?
C18 C23 1.389(6) . ?
C18 B1 1.621(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C24A 1.514(12) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A C25A 1.546(10) . ?
C23A H23A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 C21 1.370(7) . ?
C20 C24 1.517(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 C23 1.399(7) . ?
C22 C25 1.492(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C27A 1.3900 . ?
C26 C31A 1.3900 . ?
C26 C27 1.417(6) . ?
C26 C31 1.400(6) . ?
C26 B2 1.618(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C32A 1.497(12) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C33A 1.546(9) . ?
C31A H31A 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.402(6) . ?
C28 C29 1.374(8) . ?
C28 C32 1.514(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 C31 1.393(8) . ?
C30 C33 1.491(11) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 N1 81.82(5) . . ?
N4 Mo1 N1 80.75(5) . . ?
N4 Mo1 N2 83.72(6) . . ?
N4 Mo1 N8 161.94(6) . . ?
N6 Mo1 N1 80.62(5) . . ?
N6 Mo1 N2 162.44(6) . . ?
N6 Mo1 N4 93.76(7) . . ?
N6 Mo1 N8 83.76(6) . . ?
N8 Mo1 N1 81.19(5) . . ?
N8 Mo1 N2 93.25(7) . . ?
N10 Mo1 N1 179.13(9) . . ?
N10 Mo1 N2 98.90(8) . . ?
N10 Mo1 N4 98.82(7) . . ?
N10 Mo1 N6 98.66(8) . . ?
N10 Mo1 N8 99.24(8) . . ?
C1 N1 Mo1 117.60(11) . . ?
C1 N1 C5 121.50(15) . . ?
C5 N1 Mo1 118.30(11) . . ?
N3 N2 Mo1 123.78(11) . . ?
C6 N2 Mo1 129.44(14) . . ?
C6 N2 N3 106.56(16) . . ?
N2 N3 B1 119.41(14) . . ?
C8 N3 N2 108.29(16) . . ?
C8 N3 B1 132.04(16) . . ?
N5 N4 Mo1 121.20(11) . . ?
C9 N4 Mo1 131.33(14) . . ?
C9 N4 N5 107.21(16) . . ?
N4 N5 B1 124.04(14) . . ?
C11 N5 N4 108.62(15) . . ?
C11 N5 B1 127.34(16) . . ?
N7 N6 Mo1 121.72(11) . . ?
C12 N6 Mo1 131.24(14) . . ?
C12 N6 N7 106.87(16) . . ?
N6 N7 B2 123.64(15) . . ?
C14 N7 N6 108.49(16) . . ?
C14 N7 B2 127.86(17) . . ?
N9 N8 Mo1 123.67(12) . . ?
C15 N8 Mo1 129.28(14) . . ?
C15 N8 N9 106.56(16) . . ?
N8 N9 B2 120.09(14) . . ?
C17 N9 N8 108.43(17) . . ?
C17 N9 B2 131.00(17) . . ?
N1 C1 C2 119.36(16) . . ?
N1 C1 B1 119.03(14) . . ?
C2 C1 B1 121.26(16) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.52(17) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.68(17) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.81(17) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.06(16) . . ?
N1 C5 B2 118.44(14) . . ?
C4 C5 B2 121.95(16) . . ?
N2 C6 H6 124.6 . . ?
N2 C6 C7 110.89(19) . . ?
C7 C6 H6 124.6 . . ?
C6 C7 H7 127.7 . . ?
C6 C7 C8 104.58(18) . . ?
C8 C7 H7 127.7 . . ?
N3 C8 C7 109.65(19) . . ?
N3 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
N4 C9 H9 125.1 . . ?
N4 C9 C10 109.80(19) . . ?
C10 C9 H9 125.1 . . ?
C9 C10 H10 127.4 . . ?
C9 C10 C11 105.30(19) . . ?
C11 C10 H10 127.4 . . ?
N5 C11 C10 109.1(2) . . ?
N5 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
N6 C12 H12 124.8 . . ?
N6 C12 C13 110.3(2) . . ?
C13 C12 H12 124.8 . . ?
C12 C13 H13 127.4 . . ?
C12 C13 C14 105.2(2) . . ?
C14 C13 H13 127.4 . . ?
N7 C14 C13 109.2(2) . . ?
N7 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
N8 C15 H15 124.6 . . ?
N8 C15 C16 110.7(2) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 H16 127.7 . . ?
C17 C16 C15 104.62(19) . . ?
C17 C16 H16 127.7 . . ?
N9 C17 C16 109.6(2) . . ?
N9 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
C19A C18 C23A 120.0 . . ?
C19A C18 B1 113.3(2) . . ?
C23A C18 B1 126.6(2) . . ?
C19 C18 B1 124.2(4) . . ?
C23 C18 C19 113.1(4) . . ?
C23 C18 B1 121.3(3) . . ?
C18 C19A H19A 120.0 . . ?
C18 C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C24A 122.3(4) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A C24A 117.7(4) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C25A 122.1(5) . . ?
C23A C22A C25A 117.8(5) . . ?
C18 C23A H23A 120.0 . . ?
C22A C23A C18 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C18 C19 H19 117.7 . . ?
C20 C19 C18 124.6(5) . . ?
C20 C19 H19 117.7 . . ?
C19 C20 C24 118.5(6) . . ?
C21 C20 C19 117.0(5) . . ?
C21 C20 C24 124.4(6) . . ?
C20 C21 H21 118.5 . . ?
C20 C21 C22 123.0(5) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 117.0(5) . . ?
C21 C22 C25 120.0(6) . . ?
C23 C22 C25 123.0(6) . . ?
C18 C23 C22 125.0(5) . . ?
C18 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20A C24A H24D 109.5 . . ?
C20A C24A H24E 109.5 . . ?
C20A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C27A C26 C31A 120.0 . . ?
C27A C26 B2 123.6(2) . . ?
C31A C26 B2 116.3(2) . . ?
C27 C26 B2 118.2(3) . . ?
C31 C26 C27 112.0(5) . . ?
C31 C26 B2 129.2(4) . . ?
C26 C27A H27A 120.0 . . ?
C26 C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 118.3(5) . . ?
C29A C28A C32A 121.6(5) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C33A 117.9(4) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A C33A 122.0(4) . . ?
C26 C31A H31A 120.0 . . ?
C30A C31A C26 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26 C27 H27 117.5 . . ?
C28 C27 C26 125.1(6) . . ?
C28 C27 H27 117.5 . . ?
C27 C28 C32 124.1(7) . . ?
C29 C28 C27 117.2(6) . . ?
C29 C28 C32 118.7(6) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(5) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 117.5(5) . . ?
C29 C30 C33 124.0(6) . . ?
C31 C30 C33 118.5(6) . . ?
C26 C31 H31 117.2 . . ?
C30 C31 C26 125.6(5) . . ?
C30 C31 H31 117.2 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28A C32A H32D 109.5 . . ?
C28A C32A H32E 109.5 . . ?
C28A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N3 B1 C1 104.02(14) . . ?
N3 B1 C18 113.28(16) . . ?
N5 B1 N3 105.63(14) . . ?
N5 B1 C1 112.06(15) . . ?
N5 B1 C18 106.37(15) . . ?
C18 B1 C1 115.19(15) . . ?
N7 B2 N9 106.23(14) . . ?
N7 B2 C5 111.91(15) . . ?
N7 B2 C26 106.19(15) . . ?
N9 B2 C5 103.46(15) . . ?
N9 B2 C26 112.37(16) . . ?
C26 B2 C5 116.35(15) . . ?

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 N1 C1 C2 -158.69(13) . . . . ?
Mo1 N1 C1 B1 14.6(2) . . . . ?
Mo1 N1 C5 C4 158.23(13) . . . . ?
Mo1 N1 C5 B2 -13.4(2) . . . . ?
Mo1 N2 N3 C8 173.43(12) . . . . ?
Mo1 N2 N3 B1 -1.4(2) . . . . ?
Mo1 N2 C6 C7 -173.30(13) . . . . ?
Mo1 N4 N5 C11 174.77(14) . . . . ?
Mo1 N4 N5 B1 -5.3(2) . . . . ?
Mo1 N4 C9 C10 -173.75(16) . . . . ?
Mo1 N6 N7 C14 -175.62(15) . . . . ?
Mo1 N6 N7 B2 4.5(2) . . . . ?
Mo1 N6 C12 C13 174.91(18) . . . . ?
Mo1 N8 N9 C17 -170.75(12) . . . . ?
Mo1 N8 N9 B2 2.2(2) . . . . ?
Mo1 N8 C15 C16 170.36(14) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 B1 N3 -70.69(19) . . . . ?
N1 C1 B1 N5 42.9(2) . . . . ?
N1 C1 B1 C18 164.73(16) . . . . ?
N1 C5 B2 N7 -44.2(2) . . . . ?
N1 C5 B2 N9 69.71(19) . . . . ?
N1 C5 B2 C26 -166.57(17) . . . . ?
N2 N3 C8 C7 1.3(2) . . . . ?
N2 N3 B1 N5 -52.65(19) . . . . ?
N2 N3 B1 C1 65.50(18) . . . . ?
N2 N3 B1 C18 -168.69(14) . . . . ?
N2 C6 C7 C8 -0.6(2) . . . . ?
N3 N2 C6 C7 1.4(2) . . . . ?
N4 N5 C11 C10 -0.3(3) . . . . ?
N4 N5 B1 N3 58.5(2) . . . . ?
N4 N5 B1 C1 -54.1(2) . . . . ?
N4 N5 B1 C18 179.15(15) . . . . ?
N4 C9 C10 C11 -0.4(3) . . . . ?
N5 N4 C9 C10 0.2(3) . . . . ?
N6 N7 C14 C13 0.1(3) . . . . ?
N6 N7 B2 N9 -57.0(2) . . . . ?
N6 N7 B2 C5 55.2(2) . . . . ?
N6 N7 B2 C26 -176.80(16) . . . . ?
N6 C12 C13 C14 0.3(3) . . . . ?
N7 N6 C12 C13 -0.3(3) . . . . ?
N8 N9 C17 C16 -1.4(2) . . . . ?
N8 N9 B2 N7 51.6(2) . . . . ?
N8 N9 B2 C5 -66.39(18) . . . . ?
N8 N9 B2 C26 167.31(15) . . . . ?
N8 C15 C16 C17 0.9(3) . . . . ?
N9 N8 C15 C16 -1.8(2) . . . . ?
C1 N1 C5 C4 -3.0(3) . . . . ?
C1 N1 C5 B2 -174.69(16) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C1 B1 N3 102.46(18) . . . . ?
C2 C1 B1 N5 -143.91(17) . . . . ?
C2 C1 B1 C18 -22.1(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 N1 1.2(3) . . . . ?
C3 C4 C5 B2 172.61(18) . . . . ?
C4 C5 B2 N7 144.34(17) . . . . ?
C4 C5 B2 N9 -101.70(19) . . . . ?
C4 C5 B2 C26 22.0(3) . . . . ?
C5 N1 C1 C2 2.7(3) . . . . ?
C5 N1 C1 B1 175.97(15) . . . . ?
C6 N2 N3 C8 -1.7(2) . . . . ?
C6 N2 N3 B1 -176.56(15) . . . . ?
C6 C7 C8 N3 -0.4(2) . . . . ?
C8 N3 B1 N5 133.91(19) . . . . ?
C8 N3 B1 C1 -107.9(2) . . . . ?
C8 N3 B1 C18 17.9(3) . . . . ?
C9 N4 N5 C11 0.1(2) . . . . ?
C9 N4 N5 B1 -179.98(17) . . . . ?
C9 C10 C11 N5 0.4(3) . . . . ?
C11 N5 B1 N3 -121.6(2) . . . . ?
C11 N5 B1 C1 125.8(2) . . . . ?
C11 N5 B1 C18 -0.9(3) . . . . ?
C12 N6 N7 C14 0.2(2) . . . . ?
C12 N6 N7 B2 -179.73(18) . . . . ?
C12 C13 C14 N7 -0.2(3) . . . . ?
C14 N7 B2 N9 123.2(2) . . . . ?
C14 N7 B2 C5 -124.6(2) . . . . ?
C14 N7 B2 C26 3.3(3) . . . . ?
C15 N8 N9 C17 1.9(2) . . . . ?
C15 N8 N9 B2 174.83(16) . . . . ?
C15 C16 C17 N9 0.3(2) . . . . ?
C17 N9 B2 N7 -137.33(19) . . . . ?
C17 N9 B2 C5 104.7(2) . . . . ?
C17 N9 B2 C26 -21.6(3) . . . . ?
C18 C19A C20A C21A 0.0 . . . . ?
C18 C19A C20A C24A 179.6(10) . . . . ?
C18 C19 C20 C21 1.4(7) . . . . ?
C18 C19 C20 C24 178.1(9) . . . . ?
C19A C18 C23A C22A 0.0 . . . . ?
C19A C18 B1 N3 -159.7(3) . . . . ?
C19A C18 B1 N5 84.7(3) . . . . ?
C19A C18 B1 C1 -40.1(3) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C20A C21A C22A C25A 179.0(8) . . . . ?
C21A C22A C23A C18 0.0 . . . . ?
C23A C18 C19A C20A 0.0 . . . . ?
C23A C18 B1 N3 24.1(4) . . . . ?
C23A C18 B1 N5 -91.5(4) . . . . ?
C23A C18 B1 C1 143.7(4) . . . . ?
C19 C18 C23 C22 7.4(8) . . . . ?
C19 C18 B1 N3 -157.4(4) . . . . ?
C19 C18 B1 N5 87.0(4) . . . . ?
C19 C18 B1 C1 -37.8(5) . . . . ?
C19 C20 C21 C22 2.0(8) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C20 C21 C22 C25 177.8(8) . . . . ?
C21 C22 C23 C18 -4.6(10) . . . . ?
C23 C18 C19 C20 -5.7(7) . . . . ?
C23 C18 B1 N3 36.8(5) . . . . ?
C23 C18 B1 N5 -78.8(5) . . . . ?
C23 C18 B1 C1 156.4(5) . . . . ?
C24 C20 C21 C22 -174.6(10) . . . . ?
C24A C20A C21A C22A -179.6(10) . . . . ?
C25 C22 C23 C18 177.1(9) . . . . ?
C25A C22A C23A C18 -179.0(7) . . . . ?
C26 C27A C28A C29A 0.0 . . . . ?
C26 C27A C28A C32A -176.2(9) . . . . ?
C26 C27 C28 C29 -2.4(8) . . . . ?
C26 C27 C28 C32 178.1(11) . . . . ?
C27A C26 C31A C30A 0.0 . . . . ?
C27A C26 B2 N7 -94.1(4) . . . . ?
C27A C26 B2 N9 150.2(4) . . . . ?
C27A C26 B2 C5 31.2(4) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C29A C30A C33A -176.9(8) . . . . ?
C29A C30A C31A C26 0.0 . . . . ?
C31A C26 C27A C28A 0.0 . . . . ?
C31A C26 B2 N7 82.5(3) . . . . ?
C31A C26 B2 N9 -33.2(3) . . . . ?
C31A C26 B2 C5 -152.2(3) . . . . ?
C27 C26 C31 C30 -5.6(8) . . . . ?
C27 C26 B2 N7 -88.8(5) . . . . ?
C27 C26 B2 N9 155.5(5) . . . . ?
C27 C26 B2 C5 36.5(5) . . . . ?
C27 C28 C29 C30 -4.0(9) . . . . ?
C28 C29 C30 C31 5.1(9) . . . . ?
C28 C29 C30 C33 -177.5(9) . . . . ?
C29 C30 C31 C26 0.1(9) . . . . ?
C31 C26 C27 C28 6.8(7) . . . . ?
C31 C26 B2 N7 81.4(5) . . . . ?
C31 C26 B2 N9 -34.3(5) . . . . ?
C31 C26 B2 C5 -153.3(5) . . . . ?
C32 C28 C29 C30 175.5(10) . . . . ?
C32A C28A C29A C30A 176.0(9) . . . . ?
C33 C30 C31 C26 -177.5(9) . . . . ?
C33A C30A C31A C26 176.7(8) . . . . ?
B1 N3 C8 C7 175.32(17) . . . . ?
B1 N5 C11 C10 179.7(2) . . . . ?
B1 C1 C2 C3 -173.68(18) . . . . ?
B1 C18 C19A C20A -176.5(2) . . . . ?
B1 C18 C23A C22A 176.0(3) . . . . ?
B1 C18 C19 C20 -172.5(4) . . . . ?
B1 C18 C23 C22 174.6(5) . . . . ?
B2 N7 C14 C13 179.9(2) . . . . ?
B2 N9 C17 C16 -173.26(18) . . . . ?
B2 C26 C27A C28A 176.5(3) . . . . ?
B2 C26 C31A C30A -176.7(2) . . . . ?
B2 C26 C27 C28 178.6(5) . . . . ?
B2 C26 C31 C30 -176.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20230831ca57_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303934'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34.996 B2 Li N9 O0.498, C5 H10 O'
_chemical_formula_sum            'C38 H45.01 B2 Li N9 O1.50'
_chemical_formula_weight         680.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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      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                   9.4559(2)
_cell_length_b                   13.3234(2)
_cell_length_c                   15.6012(4)
_cell_angle_alpha                105.8850(10)
_cell_angle_beta                 98.659(2)
_cell_angle_gamma                93.937(2)
_cell_volume                     1856.39(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8887.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25840
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5603
_reflns_number_total             6326
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     620
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+1.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3A-B1 \\sim N3-B1
 with sigma of 0.02
 B1-N2 \\sim B1-N2A
 with sigma of 0.04
 B1-C8 \\sim B1-C8A
 with sigma of 0.04
 O1T-C5T \\sim O1S-C5S
 with sigma of 0.04
 C2T-C5T \\sim C2S-C5S
 with sigma of 0.04
3. Restrained planarity
 N2A, N3A, C6A, C7A, C8A, B1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim N3 \\sim C6 \\sim C7 \\sim C8 \\sim N2A \\sim N3A \\sim C6A \\sim C7A
\\sim C8A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
O1S \\sim O1T \\sim C1T \\sim C2T \\sim C3T \\sim C4T \\sim C5T \\sim C1S \\sim
C2S \\sim C3S \\sim C4S \\sim C5S: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
5. Others
 Sof(O1T)=Sof(C1T)=Sof(H1T)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=Sof(H3TA)=
 Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=
 Sof(N3A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(N2A)=1-
 FVAR(1)
 Sof(O1)=Sof(H1A)=Sof(H1B)=Sof(O1S)=Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2SA)=
 Sof(H2SB)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(N3)=
 Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=Sof(N2)=Sof(C5S)=Sof(H5SA)=
 Sof(H5SB)=Sof(H5SC)=FVAR(1)
6.a Rotating group:
 O1(H1A,H1B)
6.b Ternary CH refined with riding coordinates:
 C1S(H1S), C1T(H1T)
6.c Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C2T(H2TA,H2TB), C3T(H3TA,
 H3TB), C4T(H4TA,H4TB)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C8A(H8A), C7A(H7A), C6A(H6A), C8(H8), C7(H7), C6(H6), C2(H2), C3(H3),
 C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29), C31(H31)
6.e Fitted pentagon refined as free rotating group:
 O1S(C1S,C2S,C3S,C4S), N3A(C8A,C7A,C6A,N2A), N3(C8,C7,C6,N2)
6.f Idealised Me refined as rotating group:
 C5T(H5TA,H5TB,H5TC), C5S(H5SA,H5SB,H5SC), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O1 O 0.5919(4) 0.4700(3) 0.5265(2) 0.0431(9) Uani 0.498(3) 1 d . . P A 1
H1A H 0.507227 0.493954 0.521781 0.065 Uiso 0.498(3) 1 d R U P A 1
H1B H 0.631500 0.499384 0.583729 0.065 Uiso 0.498(3) 1 d R U P A 1
O1S O 0.8645(8) 0.1862(6) 0.8168(6) 0.0961(19) Uani 0.498(3) 1 d DG U P A 1
C1S C 0.7952(8) 0.0816(6) 0.7846(7) 0.099(2) Uani 0.498(3) 1 d G U P A 1
H1S H 0.837850 0.062222 0.839711 0.119 Uiso 0.498(3) 1 calc R U P A 1
C2S C 0.8809(9) 0.0198(5) 0.7283(7) 0.097(2) Uani 0.498(3) 1 d DG U P A 1
H2SA H 0.911556 -0.037884 0.752918 0.116 Uiso 0.498(3) 1 calc R U P A 1
H2SB H 0.824910 -0.011427 0.666513 0.116 Uiso 0.498(3) 1 calc R U P A 1
C3S C 1.0033(11) 0.0862(7) 0.7257(10) 0.097(2) Uani 0.498(3) 1 d G U P A 1
H3SA H 1.005944 0.086792 0.662689 0.116 Uiso 0.498(3) 1 calc R U P A 1
H3SB H 1.092590 0.060335 0.749094 0.116 Uiso 0.498(3) 1 calc R U P A 1
C4S C 0.9932(11) 0.1890(6) 0.7804(10) 0.091(2) Uani 0.498(3) 1 d G U P A 1
H4SA H 1.077607 0.212437 0.829963 0.109 Uiso 0.498(3) 1 calc R U P A 1
H4SB H 0.990961 0.238895 0.743558 0.109 Uiso 0.498(3) 1 calc R U P A 1
O1T O 0.8300(10) 0.1960(8) 0.7910(7) 0.110(2) Uani 0.502(3) 1 d D U P A 2
C1T C 0.7575(11) 0.1028(8) 0.7361(8) 0.095(2) Uani 0.502(3) 1 d . U P A 2
H1T H 0.712178 0.129521 0.685673 0.114 Uiso 0.502(3) 1 calc R U P A 2
C2T C 0.8540(10) 0.0472(8) 0.6920(8) 0.091(2) Uani 0.502(3) 1 d D U P A 2
H2TA H 0.825844 0.034775 0.625840 0.109 Uiso 0.502(3) 1 calc R U P A 2
H2TB H 0.855351 -0.021798 0.704311 0.109 Uiso 0.502(3) 1 calc R U P A 2
C3T C 1.0082(15) 0.1116(11) 0.7260(13) 0.102(2) Uani 0.502(3) 1 d . U P A 2
H3TA H 1.072604 0.075847 0.761128 0.122 Uiso 0.502(3) 1 calc R U P A 2
H3TB H 1.052102 0.119886 0.674205 0.122 Uiso 0.502(3) 1 calc R U P A 2
C4T C 0.9840(14) 0.2132(10) 0.7829(12) 0.091(2) Uani 0.502(3) 1 d . U P A 2
H4TA H 1.000386 0.269316 0.753858 0.110 Uiso 0.502(3) 1 calc R U P A 2
H4TB H 1.047455 0.231707 0.842869 0.110 Uiso 0.502(3) 1 calc R U P A 2
C5T C 0.6392(13) 0.0599(11) 0.7525(9) 0.104(4) Uani 0.502(3) 1 d D U P A 2
H5TA H 0.662806 0.032906 0.804793 0.156 Uiso 0.502(3) 1 calc R U P A 2
H5TB H 0.594353 0.001983 0.699474 0.156 Uiso 0.502(3) 1 calc R U P A 2
H5TC H 0.572222 0.112744 0.765659 0.156 Uiso 0.502(3) 1 calc R U P A 2
N1 N 0.3435(2) 0.54466(14) 0.68226(13) 0.0298(4) Uani 1 1 d . . . . .
H1 H 0.429952 0.574637 0.710904 0.036 Uiso 1 1 calc R U . . .
N3A N 0.5700(3) 0.4266(3) 0.6888(2) 0.0321(10) Uani 0.502(3) 1 d DG U P A 2
C8A C 0.6972(4) 0.4686(3) 0.75367(16) 0.0401(11) Uani 0.502(3) 1 d DG U P A 2
H8A H 0.711159 0.470154 0.815628 0.048 Uiso 0.502(3) 1 calc R U P A 2
C7A C 0.8000(3) 0.5080(3) 0.7097(2) 0.0389(11) Uani 0.502(3) 1 d G U P A 2
H7A H 0.894758 0.540411 0.737116 0.047 Uiso 0.502(3) 1 calc R U P A 2
C6A C 0.7363(3) 0.4902(3) 0.6177(2) 0.0362(10) Uani 0.502(3) 1 d G U P A 2
H6A H 0.780965 0.508772 0.572624 0.043 Uiso 0.502(3) 1 calc R U P A 2
N2A N 0.5942(3) 0.4400(2) 0.60469(16) 0.0303(8) Uani 0.502(3) 1 d DG U P A 2
N3 N 0.6040(2) 0.4196(2) 0.7201(2) 0.0271(10) Uani 0.498(3) 1 d DG U P A 1
C8 C 0.7327(3) 0.37215(17) 0.7319(3) 0.0318(9) Uani 0.498(3) 1 d DG U P A 1
H8 H 0.738527 0.300029 0.727386 0.038 Uiso 0.498(3) 1 calc R U P A 1
C7 C 0.8510(2) 0.4514(2) 0.7518(3) 0.0348(10) Uani 0.498(3) 1 d G U P A 1
H7 H 0.949900 0.441571 0.762881 0.042 Uiso 0.498(3) 1 calc R U P A 1
C6 C 0.7954(3) 0.54784(19) 0.7522(3) 0.0364(11) Uani 0.498(3) 1 d G U P A 1
H6 H 0.850716 0.613896 0.763641 0.044 Uiso 0.498(3) 1 calc R U P A 1
N2 N 0.6428(3) 0.52822(19) 0.7326(2) 0.0297(8) Uani 0.498(3) 1 d DG U P A 1
N4 N 0.4521(3) 0.23014(17) 0.56476(15) 0.0444(6) Uani 1 1 d . . . . .
N5 N 0.4189(2) 0.25905(15) 0.64950(14) 0.0348(5) Uani 1 1 d . . . . .
N6 N 0.7477(2) 0.24893(15) 0.47047(13) 0.0331(4) Uani 1 1 d . . . . .
N7 N 0.7788(2) 0.22074(14) 0.38558(13) 0.0291(4) Uani 1 1 d . . . . .
N8 N 0.4667(2) 0.26920(16) 0.36946(14) 0.0360(5) Uani 1 1 d . . . . .
N9 N 0.5361(2) 0.24495(14) 0.29716(13) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.3203(3) 0.43854(17) 0.66420(16) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.1845(3) 0.39235(18) 0.61790(16) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.162604 0.318200 0.601783 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0810(3) 0.4528(2) 0.59498(17) 0.0424(6) Uani 1 1 d . . . . .
H3 H -0.012186 0.420428 0.563908 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1128(3) 0.56131(19) 0.61728(16) 0.0382(6) Uani 1 1 d . . . . .
H4 H 0.040480 0.602831 0.602272 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2487(3) 0.60920(17) 0.66115(15) 0.0307(5) Uani 1 1 d . . . . .
C5S C 0.6604(12) 0.0665(9) 0.7975(8) 0.077(2) Uani 0.498(3) 1 d D U P A 1
H5SA H 0.608730 0.005336 0.749803 0.115 Uiso 0.498(3) 1 calc R U P A 1
H5SB H 0.612212 0.128836 0.795617 0.115 Uiso 0.498(3) 1 calc R U P A 1
H5SC H 0.661008 0.054115 0.856671 0.115 Uiso 0.498(3) 1 calc R U P A 1
C9 C 0.4049(4) 0.1285(2) 0.5314(2) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.414333 0.086928 0.472884 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3409(4) 0.0906(2) 0.5912(2) 0.0593(8) Uani 1 1 d . . . . .
H10 H 0.298394 0.021095 0.582839 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3521(3) 0.17607(19) 0.6661(2) 0.0463(7) Uani 1 1 d . . . . .
H11 H 0.318317 0.176287 0.720514 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4201(2) 0.38138(17) 0.80969(16) 0.0294(5) Uani 1 1 d . . . . .
C13 C 0.3057(2) 0.42395(17) 0.84777(16) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.239257 0.454644 0.813481 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2848(3) 0.42337(19) 0.93418(17) 0.0373(6) Uani 1 1 d . . . . .
C15 C 0.3822(3) 0.3794(2) 0.98448(19) 0.0447(6) Uani 1 1 d . . . . .
H15 H 0.368928 0.378265 1.043385 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4985(3) 0.3370(2) 0.9503(2) 0.0462(7) Uani 1 1 d . . . . .
C17 C 0.5157(3) 0.33828(18) 0.86406(19) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.595466 0.308749 0.840641 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1593(3) 0.4709(3) 0.9719(2) 0.0541(7) Uani 1 1 d . . . . .
H18A H 0.145184 0.535418 0.954620 0.081 Uiso 1 1 calc R U . . .
H18B H 0.178776 0.487504 1.038056 0.081 Uiso 1 1 calc R U . . .
H18C H 0.072132 0.420813 0.947566 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6060(4) 0.2922(3) 1.0078(3) 0.0740(11) Uani 1 1 d . . . . .
H19A H 0.680912 0.265351 0.973481 0.111 Uiso 1 1 calc R U . . .
H19B H 0.556436 0.234793 1.023986 0.111 Uiso 1 1 calc R U . . .
H19C H 0.650107 0.347395 1.063010 0.111 Uiso 1 1 calc R U . . .
C20 C 0.8424(3) 0.20885(19) 0.52015(17) 0.0374(6) Uani 1 1 d . . . . .
H20 H 0.844681 0.215484 0.582554 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9365(3) 0.1567(2) 0.46988(19) 0.0431(6) Uani 1 1 d . . . . .
H21 H 1.013953 0.121937 0.489609 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8933(3) 0.16619(19) 0.38451(18) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.937083 0.138782 0.333340 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3271(3) 0.2509(2) 0.3359(2) 0.0438(6) Uani 1 1 d . . . . .
H23 H 0.253412 0.260503 0.371544 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3023(3) 0.2160(3) 0.2426(2) 0.0600(9) Uani 1 1 d . . . . .
H24 H 0.212121 0.197604 0.202729 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4365(3) 0.2140(2) 0.22046(19) 0.0493(7) Uani 1 1 d . . . . .
H25 H 0.456741 0.193945 0.160658 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7562(3) 0.20332(18) 0.21558(16) 0.0332(5) Uani 1 1 d . . . . .
C27 C 0.8516(3) 0.25044(19) 0.17453(16) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.885150 0.322937 0.200417 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8999(3) 0.1952(2) 0.09677(17) 0.0411(6) Uani 1 1 d . . . . .
C29 C 0.8493(3) 0.0896(2) 0.05935(18) 0.0488(7) Uani 1 1 d . . . . .
H29 H 0.880921 0.050890 0.006281 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7537(3) 0.0390(2) 0.0975(2) 0.0491(7) Uani 1 1 d . . . . .
C31 C 0.7099(3) 0.0965(2) 0.17572(18) 0.0413(6) Uani 1 1 d . . . . .
H31 H 0.646297 0.061968 0.203050 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9993(3) 0.2497(3) 0.0528(2) 0.0568(8) Uani 1 1 d . . . . .
H32A H 0.949651 0.249597 -0.007045 0.085 Uiso 1 1 calc R U . . .
H32B H 1.084938 0.212688 0.046311 0.085 Uiso 1 1 calc R U . . .
H32C H 1.028354 0.322284 0.090506 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6950(5) -0.0759(3) 0.0550(3) 0.0832(12) Uani 1 1 d . . . . .
H33A H 0.670062 -0.106308 0.102117 0.125 Uiso 1 1 calc R U . . .
H33B H 0.768209 -0.114074 0.025974 0.125 Uiso 1 1 calc R U . . .
H33C H 0.608762 -0.081501 0.009668 0.125 Uiso 1 1 calc R U . . .
B1 B 0.4402(3) 0.3762(2) 0.7084(2) 0.0336(6) Uani 1 1 d D . . . .
B2 B 0.7037(3) 0.26380(19) 0.30827(18) 0.0307(6) Uani 1 1 d . . . . .
Li1 Li 0.5648(5) 0.3100(4) 0.4997(3) 0.0410(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1A 0.8820 . ?
O1 H1B 0.8821 . ?
O1 Li1 2.047(6) . ?
O1S C1S 1.4200 . ?
O1S C4S 1.4200 . ?
C1S H1S 1.0000 . ?
C1S C2S 1.4200 . ?
C1S C5S 1.330(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.4200 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.4200 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1T C1T 1.367(11) . ?
O1T C4T 1.489(12) . ?
C1T H1T 1.0000 . ?
C1T C2T 1.364(12) . ?
C1T C5T 1.313(15) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.578(15) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.456(14) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
N1 H1 0.8800 . ?
N1 C1 1.359(3) . ?
N1 C5 1.351(3) . ?
N3A C8A 1.4200 . ?
N3A N2A 1.4200 . ?
N3A B1 1.472(3) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.4200 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.4200 . ?
C6A H6A 0.9500 . ?
C6A N2A 1.4200 . ?
N2A Li1 2.001(5) . ?
N3 C8 1.4200 . ?
N3 N2 1.4200 . ?
N3 B1 1.582(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.4200 . ?
C7 H7 0.9500 . ?
C7 C6 1.4200 . ?
C6 H6 0.9500 . ?
C6 N2 1.4200 . ?
N4 N5 1.363(3) . ?
N4 C9 1.329(4) . ?
N4 Li1 2.015(5) . ?
N5 C11 1.341(3) . ?
N5 B1 1.561(3) . ?
N6 N7 1.357(3) . ?
N6 C20 1.331(3) . ?
N6 Li1 2.022(5) . ?
N7 C22 1.345(3) . ?
N7 B2 1.570(3) . ?
N8 N9 1.364(3) . ?
N8 C23 1.324(3) . ?
N8 Li1 2.010(5) . ?
N9 C25 1.351(3) . ?
N9 B2 1.563(3) . ?
C1 C2 1.385(4) . ?
C1 B1 1.631(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 B2 1.638(3) 2_666 ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.371(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C17 1.405(3) . ?
C12 B1 1.603(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 C15 1.384(4) . ?
C14 C18 1.506(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 C17 1.384(4) . ?
C16 C19 1.515(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.373(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 C31 1.397(3) . ?
C26 B2 1.619(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(3) . ?
C28 C29 1.388(4) . ?
C28 C32 1.501(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 C31 1.390(4) . ?
C30 C33 1.519(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
H1A O1 H1B 103.8 . . ?
Li1 O1 H1A 109.9 . . ?
Li1 O1 H1B 110.0 . . ?
C1S O1S C4S 108.0 . . ?
O1S C1S H1S 93.9 . . ?
O1S C1S C2S 108.0 . . ?
C2S C1S H1S 93.9 . . ?
C5S C1S O1S 117.0(7) . . ?
C5S C1S H1S 93.9 . . ?
C5S C1S C2S 133.6(7) . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S C1S 108.0 . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
C2S C3S H3SA 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
C2S C3S C4S 108.0 . . ?
H3SA C3S H3SB 108.4 . . ?
C4S C3S H3SA 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
O1S C4S C3S 108.0 . . ?
O1S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
C3S C4S H4SA 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.4 . . ?
C1T O1T C4T 114.8(8) . . ?
O1T C1T H1T 97.9 . . ?
C2T C1T O1T 107.7(8) . . ?
C2T C1T H1T 97.9 . . ?
C5T C1T O1T 122.7(10) . . ?
C5T C1T H1T 97.9 . . ?
C5T C1T C2T 124.0(11) . . ?
C1T C2T H2TA 109.9 . . ?
C1T C2T H2TB 109.9 . . ?
C1T C2T C3T 108.9(8) . . ?
H2TA C2T H2TB 108.3 . . ?
C3T C2T H2TA 109.9 . . ?
C3T C2T H2TB 109.9 . . ?
C2T C3T H3TA 110.7 . . ?
C2T C3T H3TB 110.7 . . ?
H3TA C3T H3TB 108.8 . . ?
C4T C3T C2T 105.0(8) . . ?
C4T C3T H3TA 110.7 . . ?
C4T C3T H3TB 110.7 . . ?
O1T C4T H4TA 111.2 . . ?
O1T C4T H4TB 111.2 . . ?
C3T C4T O1T 102.7(8) . . ?
C3T C4T H4TA 111.2 . . ?
C3T C4T H4TB 111.2 . . ?
H4TA C4T H4TB 109.1 . . ?
C1T C5T H5TA 109.5 . . ?
C1T C5T H5TB 109.5 . . ?
C1T C5T H5TC 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
C1 N1 H1 116.4 . . ?
C5 N1 H1 116.4 . . ?
C5 N1 C1 127.2(2) . . ?
C8A N3A B1 124.0(2) . . ?
N2A N3A C8A 108.0 . . ?
N2A N3A B1 128.0(2) . . ?
N3A C8A H8A 126.0 . . ?
N3A C8A C7A 108.0 . . ?
C7A C8A H8A 126.0 . . ?
C8A C7A H7A 126.0 . . ?
C6A C7A C8A 108.0 . . ?
C6A C7A H7A 126.0 . . ?
C7A C6A H6A 126.0 . . ?
C7A C6A N2A 108.0 . . ?
N2A C6A H6A 126.0 . . ?
N3A N2A C6A 108.0 . . ?
N3A N2A Li1 116.5(2) . . ?
C6A N2A Li1 109.7(2) . . ?
C8 N3 B1 131.8(2) . . ?
N2 N3 C8 108.0 . . ?
N2 N3 B1 119.76(19) . . ?
N3 C8 H8 126.0 . . ?
N3 C8 C7 108.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C7 H7 126.0 . . ?
C6 C7 C8 108.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C6 H6 126.0 . . ?
C7 C6 N2 108.0 . . ?
N2 C6 H6 126.0 . . ?
C6 N2 N3 108.0 . . ?
N5 N4 Li1 131.2(2) . . ?
C9 N4 N5 105.3(2) . . ?
C9 N4 Li1 123.2(2) . . ?
N4 N5 B1 121.86(19) . . ?
C11 N5 N4 109.8(2) . . ?
C11 N5 B1 127.8(2) . . ?
N7 N6 Li1 123.18(19) . . ?
C20 N6 N7 106.0(2) . . ?
C20 N6 Li1 129.4(2) . . ?
N6 N7 B2 122.32(18) . . ?
C22 N7 N6 109.45(19) . . ?
C22 N7 B2 127.5(2) . . ?
N9 N8 Li1 124.7(2) . . ?
C23 N8 N9 106.3(2) . . ?
C23 N8 Li1 128.7(2) . . ?
N8 N9 B2 122.07(18) . . ?
C25 N9 N8 108.6(2) . . ?
C25 N9 B2 129.0(2) . . ?
N1 C1 C2 115.7(2) . . ?
N1 C1 B1 119.8(2) . . ?
C2 C1 B1 123.9(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 115.8(2) . . ?
N1 C5 B2 119.8(2) . 2_666 ?
C4 C5 B2 124.3(2) . 2_666 ?
C1S C5S H5SA 109.5 . . ?
C1S C5S H5SB 109.5 . . ?
C1S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N4 C9 H9 123.9 . . ?
N4 C9 C10 112.1(2) . . ?
C10 C9 H9 123.9 . . ?
C9 C10 H10 127.9 . . ?
C9 C10 C11 104.3(3) . . ?
C11 C10 H10 127.9 . . ?
N5 C11 C10 108.5(3) . . ?
N5 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C13 C12 C17 116.0(2) . . ?
C13 C12 B1 123.0(2) . . ?
C17 C12 B1 121.0(2) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.6(2) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C18 120.2(2) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C18 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 C19 120.0(3) . . ?
C17 C16 C19 121.2(3) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 C12 122.7(2) . . ?
C16 C17 H17 118.6 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20 124.2 . . ?
N6 C20 C21 111.5(2) . . ?
C21 C20 H20 124.2 . . ?
C20 C21 H21 127.8 . . ?
C20 C21 C22 104.4(2) . . ?
C22 C21 H21 127.8 . . ?
N7 C22 C21 108.6(2) . . ?
N7 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
N8 C23 H23 124.3 . . ?
N8 C23 C24 111.5(3) . . ?
C24 C23 H23 124.3 . . ?
C23 C24 H24 127.8 . . ?
C25 C24 C23 104.4(3) . . ?
C25 C24 H24 127.8 . . ?
N9 C25 C24 109.1(3) . . ?
N9 C25 H25 125.4 . . ?
C24 C25 H25 125.4 . . ?
C27 C26 C31 117.0(2) . . ?
C27 C26 B2 123.7(2) . . ?
C31 C26 B2 119.2(2) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(2) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C32 120.9(3) . . ?
C29 C28 C27 118.1(2) . . ?
C29 C28 C32 121.0(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 118.4(3) . . ?
C29 C30 C33 121.6(3) . . ?
C31 C30 C33 120.0(3) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 C26 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3A B1 N5 107.1(2) . . ?
N3A B1 C1 98.8(2) . . ?
N3A B1 C12 122.1(2) . . ?
N3 B1 C1 117.3(2) . . ?
N3 B1 C12 103.3(2) . . ?
N5 B1 N3 108.1(2) . . ?
N5 B1 C1 108.5(2) . . ?
N5 B1 C12 109.32(19) . . ?
C12 B1 C1 110.07(18) . . ?
N7 B2 C5 107.12(18) . 2_666 ?
N7 B2 C26 107.57(19) . . ?
N9 B2 N7 110.97(19) . . ?
N9 B2 C5 107.99(18) . 2_666 ?
N9 B2 C26 110.43(19) . . ?
C26 B2 C5 112.75(19) . 2_666 ?
N2A Li1 N4 91.6(2) . . ?
N2A Li1 N6 114.7(2) . . ?
N2A Li1 N8 135.9(3) . . ?
N4 Li1 O1 125.3(2) . . ?
N4 Li1 N6 113.4(2) . . ?
N6 Li1 O1 110.6(3) . . ?
N8 Li1 O1 100.0(2) . . ?
N8 Li1 N4 107.7(2) . . ?
N8 Li1 N6 93.90(19) . . ?

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
O1S C1S C2S C3S 0.0 . . . . ?
C1S O1S C4S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S O1S 0.0 . . . . ?
C4S O1S C1S C2S 0.0 . . . . ?
C4S O1S C1S C5S -168.1(13) . . . . ?
O1T C1T C2T C3T 2.3(16) . . . . ?
C1T O1T C4T C3T -8.8(15) . . . . ?
C1T C2T C3T C4T -7.6(16) . . . . ?
C2T C3T C4T O1T 9.0(13) . . . . ?
C4T O1T C1T C2T 4.0(16) . . . . ?
C4T O1T C1T C5T 158.5(13) . . . . ?
C5T C1T C2T C3T -151.7(15) . . . . ?
N1 C1 C2 C3 -1.8(3) . . . . ?
N1 C1 B1 N3A -46.5(3) . . . . ?
N1 C1 B1 N3 -35.1(3) . . . . ?
N1 C1 B1 N5 -157.88(19) . . . . ?
N1 C1 B1 C12 82.6(2) . . . . ?
N3A C8A C7A C6A 0.0 . . . . ?
C8A N3A N2A C6A 0.0 . . . . ?
C8A N3A N2A Li1 123.9(3) . . . . ?
C8A N3A B1 N5 -116.2(3) . . . . ?
C8A N3A B1 C1 131.3(3) . . . . ?
C8A N3A B1 C12 10.8(4) . . . . ?
C8A C7A C6A N2A 0.0 . . . . ?
C7A C6A N2A N3A 0.0 . . . . ?
C7A C6A N2A Li1 -127.9(2) . . . . ?
N2A N3A C8A C7A 0.0 . . . . ?
N2A N3A B1 N5 61.9(4) . . . . ?
N2A N3A B1 C1 -50.6(3) . . . . ?
N2A N3A B1 C12 -171.1(2) . . . . ?
N3 C8 C7 C6 0.0 . . . . ?
C8 N3 N2 C6 0.0 . . . . ?
C8 N3 B1 N5 -37.6(4) . . . . ?
C8 N3 B1 C1 -160.5(2) . . . . ?
C8 N3 B1 C12 78.2(3) . . . . ?
C8 C7 C6 N2 0.0 . . . . ?
C7 C6 N2 N3 0.0 . . . . ?
N2 N3 C8 C7 0.0 . . . . ?
N2 N3 B1 N5 151.4(2) . . . . ?
N2 N3 B1 C1 28.5(4) . . . . ?
N2 N3 B1 C12 -92.8(3) . . . . ?
N4 N5 C11 C10 0.0(3) . . . . ?
N4 N5 B1 N3A -35.1(3) . . . . ?
N4 N5 B1 N3 -57.5(3) . . . . ?
N4 N5 B1 C1 70.6(3) . . . . ?
N4 N5 B1 C12 -169.3(2) . . . . ?
N4 C9 C10 C11 -0.5(4) . . . . ?
N5 N4 C9 C10 0.6(4) . . . . ?
N6 N7 C22 C21 1.1(3) . . . . ?
N6 N7 B2 N9 -53.3(3) . . . . ?
N6 N7 B2 C5 64.4(3) . . . 2_666 ?
N6 N7 B2 C26 -174.17(18) . . . . ?
N6 C20 C21 C22 -0.5(3) . . . . ?
N7 N6 C20 C21 1.1(3) . . . . ?
N8 N9 C25 C24 -1.1(3) . . . . ?
N8 N9 B2 N7 47.5(3) . . . . ?
N8 N9 B2 C5 -69.6(2) . . . 2_666 ?
N8 N9 B2 C26 166.72(19) . . . . ?
N8 C23 C24 C25 0.0(4) . . . . ?
N9 N8 C23 C24 -0.7(3) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 N1 C5 B2 178.2(2) . . . 2_666 ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C1 B1 N3A 142.6(2) . . . . ?
C2 C1 B1 N3 153.9(2) . . . . ?
C2 C1 B1 N5 31.1(3) . . . . ?
C2 C1 B1 C12 -88.4(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 N1 -1.9(3) . . . . ?
C3 C4 C5 B2 -179.0(2) . . . 2_666 ?
C5 N1 C1 C2 0.9(3) . . . . ?
C5 N1 C1 B1 -170.7(2) . . . . ?
C5S C1S C2S C3S 165.3(16) . . . . ?
C9 N4 N5 C11 -0.3(3) . . . . ?
C9 N4 N5 B1 -172.8(2) . . . . ?
C9 C10 C11 N5 0.3(4) . . . . ?
C11 N5 B1 N3A 153.8(3) . . . . ?
C11 N5 B1 N3 131.4(3) . . . . ?
C11 N5 B1 C1 -100.4(3) . . . . ?
C11 N5 B1 C12 19.6(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C12 C13 C14 C18 179.8(2) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C13 C12 B1 N3A 121.3(3) . . . . ?
C13 C12 B1 N3 132.4(2) . . . . ?
C13 C12 B1 N5 -112.7(2) . . . . ?
C13 C12 B1 C1 6.3(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C19 178.2(3) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C17 C12 B1 N3A -61.5(3) . . . . ?
C17 C12 B1 N3 -50.4(3) . . . . ?
C17 C12 B1 N5 64.5(3) . . . . ?
C17 C12 B1 C1 -176.5(2) . . . . ?
C18 C14 C15 C16 -179.1(3) . . . . ?
C19 C16 C17 C12 -178.5(2) . . . . ?
C20 N6 N7 C22 -1.4(2) . . . . ?
C20 N6 N7 B2 -172.5(2) . . . . ?
C20 C21 C22 N7 -0.4(3) . . . . ?
C22 N7 B2 N9 137.3(2) . . . . ?
C22 N7 B2 C5 -105.0(2) . . . 2_666 ?
C22 N7 B2 C26 16.4(3) . . . . ?
C23 N8 N9 C25 1.1(3) . . . . ?
C23 N8 N9 B2 175.5(2) . . . . ?
C23 C24 C25 N9 0.7(4) . . . . ?
C25 N9 B2 N7 -139.3(2) . . . . ?
C25 N9 B2 C5 103.6(3) . . . 2_666 ?
C25 N9 B2 C26 -20.1(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C26 C27 C28 C32 178.1(2) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
C27 C26 B2 N7 -107.6(2) . . . . ?
C27 C26 B2 N9 131.1(2) . . . . ?
C27 C26 B2 C5 10.2(3) . . . 2_666 ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C28 C29 C30 C33 178.2(3) . . . . ?
C29 C30 C31 C26 1.5(4) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
C31 C26 B2 N7 69.2(3) . . . . ?
C31 C26 B2 N9 -52.1(3) . . . . ?
C31 C26 B2 C5 -173.0(2) . . . 2_666 ?
C32 C28 C29 C30 -177.9(3) . . . . ?
C33 C30 C31 C26 -177.5(3) . . . . ?
B1 N3A C8A C7A 178.5(4) . . . . ?
B1 N3A N2A C6A -178.4(4) . . . . ?
B1 N3A N2A Li1 -54.5(4) . . . . ?
B1 N3 C8 C7 -171.8(4) . . . . ?
B1 N3 N2 C6 172.9(3) . . . . ?
B1 N5 C11 C10 171.9(3) . . . . ?
B1 C1 C2 C3 169.5(2) . . . . ?
B1 C12 C13 C14 176.6(2) . . . . ?
B1 C12 C17 C16 -177.1(2) . . . . ?
B2 N7 C22 C21 171.6(2) . . . . ?
B2 N9 C25 C24 -175.0(2) . . . . ?
B2 C26 C27 C28 177.2(2) . . . . ?
B2 C26 C31 C30 -178.3(2) . . . . ?
Li1 N4 N5 C11 -174.5(3) . . . . ?
Li1 N4 N5 B1 13.0(4) . . . . ?
Li1 N4 C9 C10 175.4(3) . . . . ?
Li1 N6 N7 C22 -169.2(2) . . . . ?
Li1 N6 N7 B2 19.7(3) . . . . ?
Li1 N6 C20 C21 167.9(2) . . . . ?
Li1 N8 N9 C25 175.6(2) . . . . ?
Li1 N8 N9 B2 -10.0(3) . . . . ?
Li1 N8 C23 C24 -174.8(3) . . . . ?

_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_cu_20230921ca707_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303936'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C66 H66 B4 Mo2 N19), 5(C6 H6), 3.667(C3)'
_chemical_formula_sum            'C173 H162 B8 Mo4 N38'
_chemical_formula_weight         3243.64
_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'
B B 0.0090 0.0039 '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'

_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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   25.3294(9)
_cell_length_b                   25.3294(9)
_cell_length_c                   25.1795(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16154.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             6696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0750
0.00 -1.00 0.00 0.1180
0.00 0.00 -1.00 0.1890
0.00 0.00 1.00 0.1780
1.00 0.00 0.00 0.0170
-1.00 0.00 0.00 0.0150

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.712
_diffrn_reflns_theta_min         4.280
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6673
_reflns_number_total             8011
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8011
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+13.5580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim C1T \\sim C2T \\sim
C3T \\sim C4T \\sim C5T \\sim C6T: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C13S \\sim C14S \\sim C15S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C7S \\sim C8S: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C9S \\sim C10S \\sim C11S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C13S) \\sim Ueq, Uanis(C14S) \\sim Ueq, Uanis(C15S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7S) \\sim Ueq, Uanis(C8S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C1T)=Sof(H1T)=Sof(C6T)=Sof(H6T)=Sof(C5T)=Sof(H5T)=Sof(C4T)=Sof(H4T)=
 Sof(C3T)=Sof(H3T)=Sof(C2T)=Sof(H2T)=1-FVAR(1)
 Sof(C3S)=Sof(H3S)=Sof(C2S)=Sof(H2S)=Sof(C1S)=Sof(H1S)=Sof(C6S)=Sof(H6S)=
 Sof(C5S)=Sof(H5S)=Sof(C4S)=Sof(H4S)=FVAR(1)
 Sof(C15S)=0.5*(1-FVAR(3))
 Sof(C14S)=0.5*FVAR(3)
 Fixed Sof: C9S(0.666667) C10S(0.666667) C11S(0.666667) C13S(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21),
  C23(H23), C27(H27), C29(H29), C31(H31), C7S(H7S), C8S(H8S), C3S(H3S),
 C2S(H2S), C1S(H1S), C6S(H6S), C5S(H5S), C4S(H4S), C1T(H1T), C6T(H6T), C5T(H5T),
  C4T(H4T), C3T(H3T), C2T(H2T)
4.b Fitted hexagon refined as free rotating group:
 C3S(C2S,C1S,C6S,C5S,C4S), C1T(C6T,C5T,C4T,C3T,C2T)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51382(2) 1.04007(2) 0.67847(2) 0.02455(7) Uani 1 1 d . . . . .
N1 N 0.50418(7) 1.05929(7) 0.58909(7) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.45077(8) 0.98398(8) 0.66515(8) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.41054(8) 0.99445(8) 0.63041(8) 0.0293(4) Uani 1 1 d . . . . .
N4 N 0.45009(8) 1.09422(8) 0.68824(8) 0.0286(4) Uani 1 1 d . . . . .
N5 N 0.40766(8) 1.09204(9) 0.65487(8) 0.0316(4) Uani 1 1 d . . . . .
N6 N 0.57288(8) 1.10013(8) 0.67296(7) 0.0267(4) Uani 1 1 d . . . . .
N7 N 0.60940(8) 1.09923(8) 0.63313(8) 0.0277(4) Uani 1 1 d . . . . .
N8 N 0.57457(8) 0.98699(8) 0.64992(8) 0.0281(4) Uani 1 1 d . . . . .
N9 N 0.60859(8) 1.00088(8) 0.60987(8) 0.0263(4) Uani 1 1 d . . . . .
N10 N 0.52472(8) 1.02472(8) 0.750000 0.0264(6) Uani 1 2 d S T P . .
C1 C 0.45474(9) 1.05974(9) 0.56747(9) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.44921(9) 1.06183(9) 0.51233(9) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.414898 1.061909 0.497100 0.032 Uiso 1 1 calc R U . . .
C3 C 0.49286(9) 1.06380(9) 0.47969(9) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.489006 1.064990 0.442184 0.032 Uiso 1 1 calc R U . . .
C4 C 0.54228(9) 1.06399(9) 0.50274(9) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.572778 1.065311 0.480818 0.030 Uiso 1 1 calc R U . . .
C5 C 0.54805(8) 1.06227(9) 0.55767(9) 0.0231(4) Uani 1 1 d . . . . .
C6 C 0.44795(11) 0.93234(11) 0.67644(11) 0.0379(6) Uani 1 1 d . . . . .
H6 H 0.470543 0.914501 0.700627 0.045 Uiso 1 1 calc R U . . .
C7 C 0.40775(12) 0.90858(11) 0.64816(11) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.397786 0.872427 0.648529 0.049 Uiso 1 1 calc R U . . .
C8 C 0.38534(11) 0.94883(11) 0.61936(11) 0.0365(6) Uani 1 1 d . . . . .
H8 H 0.356599 0.945124 0.595406 0.044 Uiso 1 1 calc R U . . .
C9 C 0.44101(12) 1.13333(11) 0.72250(10) 0.0391(6) Uani 1 1 d . . . . .
H9 H 0.464185 1.143310 0.750415 0.047 Uiso 1 1 calc R U . . .
C10 C 0.39332(13) 1.15723(14) 0.71179(13) 0.0550(9) Uani 1 1 d . . . . .
H10 H 0.377680 1.186084 0.730050 0.066 Uiso 1 1 calc R U . . .
C11 C 0.37327(12) 1.13023(13) 0.66890(12) 0.0481(7) Uani 1 1 d . . . . .
H11 H 0.340539 1.137328 0.651928 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58366(12) 1.14188(11) 0.70296(11) 0.0379(6) Uani 1 1 d . . . . .
H12 H 0.564352 1.151821 0.733717 0.045 Uiso 1 1 calc R U . . .
C13 C 0.62687(13) 1.16889(12) 0.68325(12) 0.0467(7) Uani 1 1 d . . . . .
H13 H 0.642625 1.199987 0.697173 0.056 Uiso 1 1 calc R U . . .
C14 C 0.64197(11) 1.14091(11) 0.63921(11) 0.0384(6) Uani 1 1 d . . . . .
H14 H 0.670742 1.149499 0.616608 0.046 Uiso 1 1 calc R U . . .
C15 C 0.58102(11) 0.93526(10) 0.65791(10) 0.0348(6) Uani 1 1 d . . . . .
H15 H 0.562871 0.915325 0.684133 0.042 Uiso 1 1 calc R U . . .
C16 C 0.61773(11) 0.91457(11) 0.62282(11) 0.0369(6) Uani 1 1 d . . . . .
H16 H 0.629185 0.878971 0.619997 0.044 Uiso 1 1 calc R U . . .
C17 C 0.63387(10) 0.95709(10) 0.59299(10) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.658897 0.955831 0.564916 0.037 Uiso 1 1 calc R U . . .
C18 C 0.34517(10) 1.05981(11) 0.58165(10) 0.0334(5) Uani 1 1 d . . . . .
C19 C 0.33410(10) 1.09591(11) 0.54114(11) 0.0374(6) Uani 1 1 d . . . . .
H19 H 0.362308 1.116156 0.526866 0.045 Uiso 1 1 calc R U . . .
C20 C 0.28337(11) 1.10351(12) 0.52075(12) 0.0437(7) Uani 1 1 d . . . . .
C21 C 0.24196(11) 1.07513(13) 0.54314(13) 0.0471(7) Uani 1 1 d . . . . .
H21 H 0.207270 1.079723 0.529577 0.057 Uiso 1 1 calc R U . . .
C22 C 0.25011(11) 1.04051(13) 0.58456(12) 0.0449(7) Uani 1 1 d . . . . .
C23 C 0.30141(11) 1.03404(12) 0.60348(11) 0.0402(6) Uani 1 1 d . . . . .
H23 H 0.306939 1.010952 0.632694 0.048 Uiso 1 1 calc R U . . .
C24 C 0.27399(15) 1.14090(15) 0.47474(17) 0.0660(10) Uani 1 1 d . . . . .
H24A H 0.256438 1.172888 0.487697 0.099 Uiso 1 1 calc R U . . .
H24B H 0.251576 1.123633 0.448193 0.099 Uiso 1 1 calc R U . . .
H24C H 0.307881 1.150375 0.458566 0.099 Uiso 1 1 calc R U . . .
C25 C 0.20523(13) 1.00975(17) 0.60896(16) 0.0641(10) Uani 1 1 d . . . . .
H25A H 0.205156 0.973736 0.594738 0.096 Uiso 1 1 calc R U . . .
H25B H 0.171674 1.027020 0.600394 0.096 Uiso 1 1 calc R U . . .
H25C H 0.209718 1.008516 0.647600 0.096 Uiso 1 1 calc R U . . .
C26 C 0.65753(9) 1.07073(10) 0.54869(9) 0.0306(5) Uani 1 1 d . . . . .
C27 C 0.65706(10) 1.10986(10) 0.50919(10) 0.0336(5) Uani 1 1 d . . . . .
H27 H 0.624913 1.127773 0.501894 0.040 Uiso 1 1 calc R U . . .
C28 C 0.70206(11) 1.12342(12) 0.48024(11) 0.0420(6) Uani 1 1 d . . . . .
C29 C 0.74886(12) 1.09717(13) 0.49094(12) 0.0484(7) Uani 1 1 d . . . . .
H29 H 0.779367 1.105137 0.470511 0.058 Uiso 1 1 calc R U . . .
C30 C 0.75214(11) 1.05977(13) 0.53055(13) 0.0458(7) Uani 1 1 d . . . . .
C31 C 0.70648(10) 1.04770(12) 0.55895(11) 0.0386(6) Uani 1 1 d . . . . .
H31 H 0.708832 1.022455 0.586761 0.046 Uiso 1 1 calc R U . . .
C32 C 0.69958(14) 1.16574(15) 0.43780(14) 0.0598(9) Uani 1 1 d . . . . .
H32A H 0.706377 1.149854 0.402976 0.090 Uiso 1 1 calc R U . . .
H32B H 0.726289 1.192772 0.445098 0.090 Uiso 1 1 calc R U . . .
H32C H 0.664455 1.181973 0.437864 0.090 Uiso 1 1 calc R U . . .
C33 C 0.80339(12) 1.03225(16) 0.54377(17) 0.0642(10) Uani 1 1 d . . . . .
H33A H 0.826490 1.056554 0.563195 0.096 Uiso 1 1 calc R U . . .
H33B H 0.820814 1.021140 0.510871 0.096 Uiso 1 1 calc R U . . .
H33C H 0.796108 1.001219 0.565828 0.096 Uiso 1 1 calc R U . . .
C7S C 0.750000 1.250000 0.6975(5) 0.143(4) Uani 1 2 d S TU P . .
H7S H 0.750001 1.250000 0.659795 0.172 Uiso 1 2 calc R U P . .
C8S C 0.7171(3) 1.2840(3) 0.7218(3) 0.155(3) Uani 1 1 d . U . . .
H8S H 0.695598 1.307625 0.702088 0.186 Uiso 1 1 calc R U . . .
C9S C 0.2760(7) 1.2279(7) 0.5977(4) 0.129(4) Uani 0.6667 1 d . U P A -1
C10S C 0.2464(4) 1.1948(4) 0.6406(4) 0.104(3) Uani 0.6667 1 d . U P A -1
C11S C 0.2217(6) 1.2356(9) 0.6888(4) 0.135(4) Uani 0.6667 1 d . U P A -1
B1 B 0.40371(11) 1.05205(11) 0.60678(11) 0.0284(5) Uani 1 1 d . . . . .
B2 B 0.60622(11) 1.05872(11) 0.58556(10) 0.0264(5) Uani 1 1 d . . . . .
C3S C 0.4672(7) 0.8134(4) 0.7539(4) 0.0782(17) Uani 0.48(2) 1 d G U P B 1
H3S H 0.446432 0.836354 0.775187 0.094 Uiso 0.48(2) 1 calc R U P B 1
C2S C 0.4438(3) 0.7707(6) 0.7285(4) 0.0796(17) Uani 0.48(2) 1 d G U P B 1
H2S H 0.407039 0.764447 0.732364 0.095 Uiso 0.48(2) 1 calc R U P B 1
C1S C 0.4742(5) 0.7371(4) 0.6973(3) 0.0779(16) Uani 0.48(2) 1 d G U P B 1
H1S H 0.458240 0.707908 0.679934 0.094 Uiso 0.48(2) 1 calc R U P B 1
C6S C 0.5280(4) 0.7462(3) 0.6916(4) 0.0801(17) Uani 0.48(2) 1 d G U P B 1
H6S H 0.548833 0.723276 0.670326 0.096 Uiso 0.48(2) 1 calc R U P B 1
C5S C 0.5514(3) 0.7889(5) 0.7170(5) 0.0801(17) Uani 0.48(2) 1 d G U P B 1
H5S H 0.588226 0.795182 0.713149 0.096 Uiso 0.48(2) 1 calc R U P B 1
C4S C 0.5210(7) 0.8225(3) 0.7482(3) 0.0769(16) Uani 0.48(2) 1 d G U P B 1
H4S H 0.537027 0.851721 0.765579 0.092 Uiso 0.48(2) 1 calc R U P B 1
C1T C 0.4429(2) 0.7568(4) 0.7183(4) 0.0778(16) Uani 0.52(2) 1 d G U P B 2
H1T H 0.408606 0.742382 0.713852 0.093 Uiso 0.52(2) 1 calc R U P B 2
C6T C 0.4864(5) 0.7313(2) 0.6965(3) 0.0786(16) Uani 0.52(2) 1 d G U P B 2
H6T H 0.481836 0.699365 0.677284 0.094 Uiso 0.52(2) 1 calc R U P B 2
C5T C 0.5367(3) 0.7525(4) 0.7030(4) 0.0815(16) Uani 0.52(2) 1 d G U P B 2
H5T H 0.566389 0.734987 0.688137 0.098 Uiso 0.52(2) 1 calc R U P B 2
C4T C 0.5434(4) 0.7992(4) 0.7312(5) 0.0803(16) Uani 0.52(2) 1 d G U P B 2
H4T H 0.577713 0.813626 0.735557 0.096 Uiso 0.52(2) 1 calc R U P B 2
C3T C 0.4999(6) 0.8247(2) 0.7529(3) 0.0783(16) Uani 0.52(2) 1 d G U P B 2
H3T H 0.504483 0.856644 0.772126 0.094 Uiso 0.52(2) 1 calc R U P B 2
C2T C 0.4497(5) 0.8036(4) 0.7464(4) 0.0788(16) Uani 0.52(2) 1 d G U P B 2
H2T H 0.419930 0.821023 0.761274 0.095 Uiso 0.52(2) 1 calc R U P B 2
C13S C 0.236(3) 1.1995(11) 0.3398(12) 0.074(8) Uani 0.25 1 d . U P C -1
C14S C 0.2850(19) 1.2872(19) 0.3385(10) 0.072(8) Uani 0.28(3) 1 d . U P D -1
C15S C 0.3056(14) 1.268(2) 0.3356(7) 0.052(9) Uani 0.22(3) 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.3154(19) . ?
Mo1 N2 2.164(2) . ?
Mo1 N4 2.133(2) . ?
Mo1 N6 2.138(2) . ?
Mo1 N8 2.166(2) . ?
Mo1 N10 1.8632(2) . ?
N1 C1 1.366(3) . ?
N1 C5 1.366(3) . ?
N2 N3 1.369(3) . ?
N2 C6 1.341(3) . ?
N3 C8 1.349(3) . ?
N3 B1 1.585(3) . ?
N4 N5 1.365(3) . ?
N4 C9 1.334(3) . ?
N5 C11 1.349(3) . ?
N5 B1 1.582(3) . ?
N6 N7 1.364(3) . ?
N6 C12 1.328(3) . ?
N7 C14 1.349(3) . ?
N7 B2 1.579(3) . ?
N8 N9 1.372(3) . ?
N8 C15 1.336(3) . ?
N9 C17 1.350(3) . ?
N9 B2 1.589(3) . ?
C1 C2 1.396(3) . ?
C1 B1 1.640(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 B2 1.635(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(4) . ?
C18 C23 1.399(4) . ?
C18 B1 1.624(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(4) . ?
C20 C21 1.391(4) . ?
C20 C24 1.515(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 C23 1.394(4) . ?
C22 C25 1.509(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.404(4) . ?
C26 C31 1.394(4) . ?
C26 B2 1.626(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C29 1.386(5) . ?
C28 C32 1.515(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 C31 1.394(4) . ?
C30 C33 1.511(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.344(9) . ?
C7S C8S 1.344(9) 2_675 ?
C8S C8S 1.422(16) 8_776 ?
C8S H8S 0.9500 . ?
C9S C10S 1.56(2) . ?
C10S C11S 1.71(2) . ?
C3S H3S 0.9500 . ?
C3S C2S 1.3900 . ?
C3S C4S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C1S 1.3900 . ?
C1S H1S 0.9500 . ?
C1S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C1T H1T 0.9500 . ?
C1T C6T 1.3900 . ?
C1T C2T 1.3900 . ?
C6T H6T 0.9500 . ?
C6T C5T 1.3900 . ?
C5T H5T 0.9500 . ?
C5T C4T 1.3900 . ?
C4T H4T 0.9500 . ?
C4T C3T 1.3900 . ?
C3T H3T 0.9500 . ?
C3T C2T 1.3900 . ?
C2T H2T 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 N1 84.81(7) . . ?
N2 Mo1 N8 93.75(8) . . ?
N4 Mo1 N1 84.09(7) . . ?
N4 Mo1 N2 83.20(8) . . ?
N4 Mo1 N6 94.56(8) . . ?
N4 Mo1 N8 167.22(7) . . ?
N6 Mo1 N1 82.02(7) . . ?
N6 Mo1 N2 166.80(8) . . ?
N6 Mo1 N8 85.59(8) . . ?
N8 Mo1 N1 83.28(7) . . ?
N10 Mo1 N1 177.54(8) . . ?
N10 Mo1 N2 97.01(10) . . ?
N10 Mo1 N4 97.75(5) . . ?
N10 Mo1 N6 96.18(10) . . ?
N10 Mo1 N8 94.93(5) . . ?
C1 N1 Mo1 119.08(14) . . ?
C1 N1 C5 120.97(19) . . ?
C5 N1 Mo1 119.25(14) . . ?
N3 N2 Mo1 121.42(15) . . ?
C6 N2 Mo1 130.33(18) . . ?
C6 N2 N3 106.5(2) . . ?
N2 N3 B1 119.96(19) . . ?
C8 N3 N2 108.5(2) . . ?
C8 N3 B1 131.2(2) . . ?
N5 N4 Mo1 119.93(15) . . ?
C9 N4 Mo1 133.08(18) . . ?
C9 N4 N5 107.0(2) . . ?
N4 N5 B1 123.14(19) . . ?
C11 N5 N4 108.6(2) . . ?
C11 N5 B1 128.2(2) . . ?
N7 N6 Mo1 120.67(14) . . ?
C12 N6 Mo1 132.35(18) . . ?
C12 N6 N7 107.0(2) . . ?
N6 N7 B2 122.26(19) . . ?
C14 N7 N6 108.5(2) . . ?
C14 N7 B2 128.8(2) . . ?
N9 N8 Mo1 122.05(15) . . ?
C15 N8 Mo1 130.23(17) . . ?
C15 N8 N9 106.6(2) . . ?
N8 N9 B2 119.73(18) . . ?
C17 N9 N8 108.6(2) . . ?
C17 N9 B2 130.9(2) . . ?
Mo1 N10 Mo1 175.09(18) . 7_456 ?
N1 C1 C2 119.3(2) . . ?
N1 C1 B1 118.76(19) . . ?
C2 C1 B1 121.7(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.5(2) . . ?
N1 C5 B2 118.77(19) . . ?
C4 C5 B2 121.6(2) . . ?
N2 C6 H6 124.6 . . ?
N2 C6 C7 110.8(3) . . ?
C7 C6 H6 124.6 . . ?
C6 C7 H7 127.7 . . ?
C8 C7 C6 104.7(2) . . ?
C8 C7 H7 127.7 . . ?
N3 C8 C7 109.3(2) . . ?
N3 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
N4 C9 H9 124.7 . . ?
N4 C9 C10 110.5(3) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 H10 127.5 . . ?
C11 C10 C9 105.0(3) . . ?
C11 C10 H10 127.5 . . ?
N5 C11 C10 108.9(3) . . ?
N5 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
N6 C12 H12 124.7 . . ?
N6 C12 C13 110.6(2) . . ?
C13 C12 H12 124.7 . . ?
C12 C13 H13 127.6 . . ?
C14 C13 C12 104.8(2) . . ?
C14 C13 H13 127.6 . . ?
N7 C14 C13 109.0(2) . . ?
N7 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
N8 C15 H15 124.5 . . ?
N8 C15 C16 110.9(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.7 . . ?
C17 C16 C15 104.6(2) . . ?
C17 C16 H16 127.7 . . ?
N9 C17 C16 109.3(2) . . ?
N9 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
C19 C18 C23 115.7(2) . . ?
C19 C18 B1 123.1(2) . . ?
C23 C18 B1 120.9(2) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C24 120.8(3) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C24 121.0(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 C25 121.6(3) . . ?
C23 C22 C25 120.2(3) . . ?
C18 C23 H23 118.3 . . ?
C22 C23 C18 123.3(3) . . ?
C22 C23 H23 118.3 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B2 122.0(2) . . ?
C31 C26 C27 115.7(2) . . ?
C31 C26 B2 121.8(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(3) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C32 120.6(3) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C32 120.8(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 118.2(3) . . ?
C29 C30 C33 121.9(3) . . ?
C31 C30 C33 119.9(3) . . ?
C26 C31 H31 118.3 . . ?
C30 C31 C26 123.4(3) . . ?
C30 C31 H31 118.3 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8S C7S H7S 117.0 2_675 . ?
C8S C7S H7S 117.0 . . ?
C8S C7S C8S 126.0(14) 2_675 . ?
C7S C8S C8S 117.0(7) . 8_776 ?
C7S C8S H8S 121.5 . . ?
C8S C8S H8S 121.5 8_776 . ?
C9S C10S C11S 110.0(9) . . ?
N3 B1 C1 104.47(19) . . ?
N3 B1 C18 110.9(2) . . ?
N5 B1 N3 107.17(19) . . ?
N5 B1 C1 109.7(2) . . ?
N5 B1 C18 106.2(2) . . ?
C18 B1 C1 118.0(2) . . ?
N7 B2 N9 107.74(18) . . ?
N7 B2 C5 109.65(19) . . ?
N7 B2 C26 105.70(19) . . ?
N9 B2 C5 104.49(18) . . ?
N9 B2 C26 111.2(2) . . ?
C26 B2 C5 117.71(19) . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C6S C5S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6T C1T H1T 120.0 . . ?
C6T C1T C2T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C1 C2 -168.59(16) . . . . ?
Mo1 N1 C1 B1 5.6(3) . . . . ?
Mo1 N1 C5 C4 168.13(16) . . . . ?
Mo1 N1 C5 B2 -6.8(3) . . . . ?
Mo1 N2 N3 C8 164.02(16) . . . . ?
Mo1 N2 N3 B1 -10.9(3) . . . . ?
Mo1 N2 C6 C7 -162.77(19) . . . . ?
Mo1 N4 N5 C11 -179.6(2) . . . . ?
Mo1 N4 N5 B1 -2.4(3) . . . . ?
Mo1 N4 C9 C10 179.6(2) . . . . ?
Mo1 N6 N7 C14 -179.41(17) . . . . ?
Mo1 N6 N7 B2 7.6(3) . . . . ?
Mo1 N6 C12 C13 179.1(2) . . . . ?
Mo1 N8 N9 C17 -166.97(15) . . . . ?
Mo1 N8 N9 B2 3.8(3) . . . . ?
Mo1 N8 C15 C16 166.15(18) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
N1 C1 B1 N3 -63.6(3) . . . . ?
N1 C1 B1 N5 51.0(3) . . . . ?
N1 C1 B1 C18 172.7(2) . . . . ?
N1 C5 B2 N7 -50.6(3) . . . . ?
N1 C5 B2 N9 64.6(2) . . . . ?
N1 C5 B2 C26 -171.4(2) . . . . ?
N2 N3 C8 C7 2.0(3) . . . . ?
N2 N3 B1 N5 -47.5(3) . . . . ?
N2 N3 B1 C1 68.8(2) . . . . ?
N2 N3 B1 C18 -163.0(2) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
N3 N2 C6 C7 2.2(3) . . . . ?
N4 N5 C11 C10 -0.3(4) . . . . ?
N4 N5 B1 N3 56.5(3) . . . . ?
N4 N5 B1 C1 -56.3(3) . . . . ?
N4 N5 B1 C18 175.2(2) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
N5 N4 C9 C10 -0.6(3) . . . . ?
N6 N7 C14 C13 0.4(3) . . . . ?
N6 N7 B2 N9 -59.8(3) . . . . ?
N6 N7 B2 C5 53.3(3) . . . . ?
N6 N7 B2 C26 -178.8(2) . . . . ?
N6 C12 C13 C14 -0.1(4) . . . . ?
N7 N6 C12 C13 0.3(3) . . . . ?
N8 N9 C17 C16 -1.7(3) . . . . ?
N8 N9 B2 N7 51.9(3) . . . . ?
N8 N9 B2 C5 -64.6(2) . . . . ?
N8 N9 B2 C26 167.36(19) . . . . ?
N8 C15 C16 C17 0.6(3) . . . . ?
N9 N8 C15 C16 -1.6(3) . . . . ?
C1 N1 C5 C4 -2.2(3) . . . . ?
C1 N1 C5 B2 -177.1(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C1 B1 N3 110.5(2) . . . . ?
C2 C1 B1 N5 -135.0(2) . . . . ?
C2 C1 B1 C18 -13.3(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 N1 1.3(3) . . . . ?
C3 C4 C5 B2 176.1(2) . . . . ?
C4 C5 B2 N7 134.6(2) . . . . ?
C4 C5 B2 N9 -110.2(2) . . . . ?
C4 C5 B2 C26 13.7(3) . . . . ?
C5 N1 C1 C2 1.7(3) . . . . ?
C5 N1 C1 B1 175.9(2) . . . . ?
C6 N2 N3 C8 -2.6(3) . . . . ?
C6 N2 N3 B1 -177.5(2) . . . . ?
C6 C7 C8 N3 -0.7(3) . . . . ?
C8 N3 B1 N5 138.9(2) . . . . ?
C8 N3 B1 C1 -104.7(3) . . . . ?
C8 N3 B1 C18 23.5(3) . . . . ?
C9 N4 N5 C11 0.5(3) . . . . ?
C9 N4 N5 B1 177.7(2) . . . . ?
C9 C10 C11 N5 0.0(4) . . . . ?
C11 N5 B1 N3 -126.8(3) . . . . ?
C11 N5 B1 C1 120.4(3) . . . . ?
C11 N5 B1 C18 -8.2(4) . . . . ?
C12 N6 N7 C14 -0.4(3) . . . . ?
C12 N6 N7 B2 -173.4(2) . . . . ?
C12 C13 C14 N7 -0.2(4) . . . . ?
C14 N7 B2 N9 128.7(3) . . . . ?
C14 N7 B2 C5 -118.2(3) . . . . ?
C14 N7 B2 C26 9.7(3) . . . . ?
C15 N8 N9 C17 2.0(3) . . . . ?
C15 N8 N9 B2 172.7(2) . . . . ?
C15 C16 C17 N9 0.7(3) . . . . ?
C17 N9 B2 N7 -139.7(2) . . . . ?
C17 N9 B2 C5 103.7(3) . . . . ?
C17 N9 B2 C26 -24.3(3) . . . . ?
C18 C19 C20 C21 2.3(4) . . . . ?
C18 C19 C20 C24 -176.5(3) . . . . ?
C19 C18 C23 C22 4.1(4) . . . . ?
C19 C18 B1 N3 -153.9(2) . . . . ?
C19 C18 B1 N5 90.0(3) . . . . ?
C19 C18 B1 C1 -33.4(4) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C25 179.9(3) . . . . ?
C21 C22 C23 C18 -1.8(5) . . . . ?
C23 C18 C19 C20 -4.4(4) . . . . ?
C23 C18 B1 N3 32.7(3) . . . . ?
C23 C18 B1 N5 -83.4(3) . . . . ?
C23 C18 B1 C1 153.2(2) . . . . ?
C24 C20 C21 C22 179.2(3) . . . . ?
C25 C22 C23 C18 177.7(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C28 C32 179.7(3) . . . . ?
C27 C26 C31 C30 -3.4(4) . . . . ?
C27 C26 B2 N7 -85.5(3) . . . . ?
C27 C26 B2 N9 157.8(2) . . . . ?
C27 C26 B2 C5 37.3(3) . . . . ?
C27 C28 C29 C30 -2.4(5) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C28 C29 C30 C33 -177.9(3) . . . . ?
C29 C30 C31 C26 1.3(5) . . . . ?
C31 C26 C27 C28 2.7(4) . . . . ?
C31 C26 B2 N7 86.0(3) . . . . ?
C31 C26 B2 N9 -30.7(3) . . . . ?
C31 C26 B2 C5 -151.1(2) . . . . ?
C32 C28 C29 C30 177.9(3) . . . . ?
C33 C30 C31 C26 -179.0(3) . . . . ?
C8S C7S C8S C8S -1.8(6) 2_675 . . 8_776 ?
B1 N3 C8 C7 176.2(2) . . . . ?
B1 N5 C11 C10 -177.3(3) . . . . ?
B1 C1 C2 C3 -174.4(2) . . . . ?
B1 C18 C19 C20 -178.1(3) . . . . ?
B1 C18 C23 C22 178.0(3) . . . . ?
B2 N7 C14 C13 172.8(2) . . . . ?
B2 N9 C17 C16 -171.0(2) . . . . ?
B2 C26 C27 C28 174.7(2) . . . . ?
B2 C26 C31 C30 -175.4(3) . . . . ?
C3S C2S C1S C6S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C1T C6T C5T C4T 0.0 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C6T C5T C4T C3T 0.0 . . . . ?
C5T C4T C3T C2T 0.0 . . . . ?
C4T C3T C2T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?

_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_cu_20230619cj01148_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2303935'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 B2 F6 Mo N10 O4 S2'
_chemical_formula_sum            'C35 H33 B2 F6 Mo N10 O4 S2'
_chemical_formula_weight         953.39
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   8.9517(7)
_cell_length_b                   15.7349(13)
_cell_length_c                   17.3073(13)
_cell_angle_alpha                70.272(4)
_cell_angle_beta                 85.441(4)
_cell_angle_gamma                80.569(5)
_cell_volume                     2262.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.5212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39369
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6795
_reflns_number_total             7702
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     1140
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.034
_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)+(0.1048P)²+1.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26A-B2 \\sim C26-B2
 with sigma of 0.02
 C32-C27 \\sim C32-C29 \\sim C32A-C27A \\sim C32A-C29A
 with sigma of 0.04
 B2-C27 \\sim B2-C31 \\sim B2-C27A \\sim B2-C31A
 with sigma of 0.04
 C33-C29 \\sim C33-C31 \\sim C33A-C29A \\sim C33A-C31A
 with sigma of 0.04
 C32A-C28A \\sim C32-C28
 with sigma of 0.02
 C33-C30 \\sim C33A-C30A
 with sigma of 0.02
 C25-C21 \\sim C25-C23 \\sim C25A-C21A \\sim C25A-C23A
 with sigma of 0.04
 C24-C19 \\sim C24-C21 \\sim C24A-C19A \\sim C24A-C21A
 with sigma of 0.04
 B1-C23 \\sim B1-C19 \\sim B1-C23A \\sim B1-C19A
 with sigma of 0.04
 C25A-C22A \\sim C25-C22
 with sigma of 0.02
 C18-B1 \\sim C18A-B1
 with sigma of 0.02
 C24-C20 \\sim C24A-C20A
 with sigma of 0.02
3. Restrained planarity
 C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, B2
 with sigma of 0.1
 C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, B1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C29A
\\sim C30 \\sim C30A \\sim C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33 \\sim
C33A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A
\\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim
C25A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
5. Others
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=FVAR(1)
 Sof(C18A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=
 Sof(C19A)=Sof(H19A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C23A(H23A),
 C21A(H21A), C19A(H19A), C19(H19), C21(H21), C23(H23), C27A(H27A), C29A(H29A),
 C31A(H31A), C27(H27), C29(H29), C31(H31)
6.b Fitted hexagon refined as free rotating group:
 C18A(C23A,C22A,C21A,C20A,C19A), C26A(C27A,C28A,C29A,C30A,C31A)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,
 H25E,H25F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,H33C),
 C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.61005(3) 0.28162(2) 0.37858(2) 0.01999(13) Uani 1 1 d . . . . .
S1 S 0.71058(10) 0.21046(6) 0.58931(5) 0.0238(2) Uani 1 1 d . . . . .
S2 S 0.99021(11) 0.26092(7) 0.60196(6) 0.0316(2) Uani 1 1 d . . . . .
F1 F 0.4799(3) 0.3114(2) 0.63305(18) 0.0499(7) Uani 1 1 d . . . . .
F2 F 0.6008(4) 0.2106(2) 0.73297(16) 0.0594(8) Uani 1 1 d . . . . .
F3 F 0.4566(3) 0.1710(2) 0.6608(2) 0.0621(9) Uani 1 1 d . . . . .
F4 F 0.9507(5) 0.2868(3) 0.7424(2) 0.0854(13) Uani 1 1 d . . . . .
F5 F 1.1628(4) 0.2105(3) 0.7277(2) 0.0794(12) Uani 1 1 d . . . . .
F6 F 0.9637(4) 0.1469(3) 0.7492(2) 0.0856(13) Uani 1 1 d . . . . .
O1 O 0.6370(3) 0.2440(2) 0.51077(18) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.7682(4) 0.1154(2) 0.6189(2) 0.0412(7) Uani 1 1 d . . . . .
O3 O 1.0466(4) 0.3460(2) 0.5726(2) 0.0484(8) Uani 1 1 d . . . . .
O4 O 1.0627(4) 0.1882(3) 0.5748(3) 0.0551(10) Uani 1 1 d . . . . .
N1 N 0.5720(3) 0.3184(2) 0.25466(18) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.4339(4) 0.3893(2) 0.38391(19) 0.0261(7) Uani 1 1 d . . . . .
N3 N 0.4281(4) 0.4731(2) 0.3254(2) 0.0280(7) Uani 1 1 d . . . . .
N4 N 0.7570(4) 0.3836(2) 0.3480(2) 0.0278(7) Uani 1 1 d . . . . .
N5 N 0.7040(4) 0.4712(2) 0.2982(2) 0.0301(7) Uani 1 1 d . . . . .
N6 N 0.7829(3) 0.1733(2) 0.36748(19) 0.0247(7) Uani 1 1 d . . . . .
N7 N 0.7513(4) 0.1190(2) 0.32542(19) 0.0243(6) Uani 1 1 d . . . . .
N8 N 0.4599(3) 0.1833(2) 0.40100(19) 0.0248(7) Uani 1 1 d . . . . .
N9 N 0.4755(3) 0.1262(2) 0.3548(2) 0.0251(7) Uani 1 1 d . . . . .
N10 N 0.8121(4) 0.2788(2) 0.5953(2) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.5533(5) 0.4084(3) 0.2092(2) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.5356(6) 0.4317(3) 0.1257(3) 0.0450(12) Uani 1 1 d . . . . .
H2 H 0.521944 0.494179 0.092465 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5376(7) 0.3653(3) 0.0900(3) 0.0509(14) Uani 1 1 d . . . . .
H3 H 0.528178 0.381813 0.032264 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5532(6) 0.2752(3) 0.1384(3) 0.0392(10) Uani 1 1 d . . . . .
H4 H 0.551182 0.229630 0.114073 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5719(4) 0.2497(3) 0.2225(2) 0.0247(8) Uani 1 1 d . . . . .
C6 C 0.3389(4) 0.3985(3) 0.4454(2) 0.0312(9) Uani 1 1 d . . . . .
H6 H 0.318880 0.350267 0.493808 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2738(5) 0.4896(3) 0.4275(3) 0.0374(10) Uani 1 1 d . . . . .
H7 H 0.203447 0.515361 0.460538 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3335(5) 0.5338(3) 0.3519(3) 0.0345(9) Uani 1 1 d . . . . .
H8 H 0.311569 0.597277 0.322765 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8786(5) 0.3900(3) 0.3849(3) 0.0345(9) Uani 1 1 d . . . . .
H9 H 0.939899 0.339766 0.421497 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9025(6) 0.4794(4) 0.3625(3) 0.0448(11) Uani 1 1 d . . . . .
H10 H 0.980259 0.502304 0.380394 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7902(5) 0.5283(3) 0.3089(3) 0.0388(10) Uani 1 1 d . . . . .
H11 H 0.775662 0.592676 0.283223 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9132(4) 0.1345(3) 0.4049(2) 0.0279(8) Uani 1 1 d . . . . .
H12 H 0.962393 0.158588 0.437862 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9667(4) 0.0548(3) 0.3893(3) 0.0319(9) Uani 1 1 d . . . . .
H13 H 1.057188 0.014319 0.408386 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8610(5) 0.0463(3) 0.3399(2) 0.0292(8) Uani 1 1 d . . . . .
H14 H 0.864814 -0.002878 0.319383 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3656(4) 0.1498(3) 0.4643(2) 0.0310(8) Uani 1 1 d . . . . .
H15 H 0.333657 0.176348 0.505794 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3218(5) 0.0717(3) 0.4604(3) 0.0389(10) Uani 1 1 d . . . . .
H16 H 0.255939 0.034430 0.497433 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3949(5) 0.0594(3) 0.3906(3) 0.0328(9) Uani 1 1 d . . . . .
H17 H 0.388144 0.010317 0.371311 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5220(17) 0.5880(7) 0.1862(9) 0.0341(17) Uani 0.51(3) 1 d D U P A 1
C18A C 0.5121(14) 0.5879(6) 0.1824(8) 0.0350(18) Uani 0.49(3) 1 d DG U P A 2
C23A C 0.6250(13) 0.6380(7) 0.1402(8) 0.0401(19) Uani 0.49(3) 1 d DG U P A 2
H23A H 0.728091 0.615885 0.153974 0.048 Uiso 0.49(3) 1 calc R U P A 2
C22A C 0.5872(16) 0.7205(7) 0.0779(7) 0.0387(18) Uani 0.49(3) 1 d DG U P A 2
C21A C 0.4364(18) 0.7529(5) 0.0577(6) 0.0370(18) Uani 0.49(3) 1 d DG U P A 2
H21A H 0.410589 0.809249 0.015108 0.044 Uiso 0.49(3) 1 calc R U P A 2
C20A C 0.3235(14) 0.7028(8) 0.0999(7) 0.0360(18) Uani 0.49(3) 1 d DG U P A 2
C19A C 0.3614(14) 0.6203(7) 0.1623(7) 0.0355(19) Uani 0.49(3) 1 d DG U P A 2
H19A H 0.284172 0.586035 0.191102 0.043 Uiso 0.49(3) 1 calc R U P A 2
C19 C 0.3814(18) 0.6365(9) 0.1575(9) 0.0366(17) Uani 0.51(3) 1 d D U P A 1
H19 H 0.294293 0.610755 0.183809 0.044 Uiso 0.51(3) 1 calc R U P A 1
C20 C 0.3570(17) 0.7200(9) 0.0930(8) 0.0365(17) Uani 0.51(3) 1 d D U P A 1
C21 C 0.4828(19) 0.7564(7) 0.0557(7) 0.0372(17) Uani 0.51(3) 1 d D U P A 1
H21 H 0.469594 0.815611 0.015605 0.045 Uiso 0.51(3) 1 calc R U P A 1
C22 C 0.6283(18) 0.7115(9) 0.0732(8) 0.0408(18) Uani 0.51(3) 1 d D U P A 1
C23 C 0.6449(16) 0.6275(9) 0.1378(9) 0.0403(17) Uani 0.51(3) 1 d D U P A 1
H23 H 0.744295 0.595238 0.149811 0.048 Uiso 0.51(3) 1 calc R U P A 1
C24 C 0.1997(16) 0.7661(11) 0.0667(8) 0.047(3) Uani 0.51(3) 1 d D U P A 1
H24A H 0.130753 0.720394 0.081359 0.070 Uiso 0.51(3) 1 calc R U P A 1
H24B H 0.200229 0.796978 0.007192 0.070 Uiso 0.51(3) 1 calc R U P A 1
H24C H 0.165605 0.811033 0.094575 0.070 Uiso 0.51(3) 1 calc R U P A 1
C24A C 0.1622(17) 0.7367(12) 0.0745(10) 0.049(3) Uani 0.49(3) 1 d D U P A 2
H24D H 0.098686 0.690064 0.104117 0.073 Uiso 0.49(3) 1 calc R U P A 2
H24E H 0.155999 0.749446 0.015305 0.073 Uiso 0.49(3) 1 calc R U P A 2
H24F H 0.126567 0.792700 0.087582 0.073 Uiso 0.49(3) 1 calc R U P A 2
C25 C 0.765(2) 0.7520(11) 0.0269(11) 0.062(3) Uani 0.51(3) 1 d D U P A 1
H25A H 0.738279 0.786716 -0.030186 0.094 Uiso 0.51(3) 1 calc R U P A 1
H25B H 0.848263 0.702891 0.028118 0.094 Uiso 0.51(3) 1 calc R U P A 1
H25C H 0.795709 0.792767 0.052783 0.094 Uiso 0.51(3) 1 calc R U P A 1
C25A C 0.712(2) 0.7718(10) 0.0307(11) 0.057(3) Uani 0.49(3) 1 d D U P A 2
H25D H 0.759894 0.743025 -0.009011 0.086 Uiso 0.49(3) 1 calc R U P A 2
H25E H 0.788406 0.770524 0.069008 0.086 Uiso 0.49(3) 1 calc R U P A 2
H25F H 0.670041 0.835254 0.001622 0.086 Uiso 0.49(3) 1 calc R U P A 2
C26 C 0.5902(12) 0.0790(7) 0.2254(6) 0.0268(13) Uani 0.69(2) 1 d D U P B 1
C26A C 0.573(2) 0.0816(13) 0.2240(12) 0.028(2) Uani 0.31(2) 1 d DG U P B 2
C27A C 0.4278(19) 0.0677(13) 0.2135(11) 0.029(2) Uani 0.31(2) 1 d DG U P B 2
H27A H 0.344241 0.089882 0.242330 0.035 Uiso 0.31(2) 1 calc R U P B 2
C28A C 0.405(2) 0.0214(11) 0.1609(9) 0.030(2) Uani 0.31(2) 1 d DG U P B 2
C29A C 0.527(3) -0.0110(9) 0.1187(8) 0.0305(19) Uani 0.31(2) 1 d DG U P B 2
H29A H 0.511208 -0.042666 0.082717 0.037 Uiso 0.31(2) 1 calc R U P B 2
C30A C 0.672(2) 0.0029(11) 0.1292(10) 0.031(2) Uani 0.31(2) 1 d DG U P B 2
C31A C 0.6955(19) 0.0492(13) 0.1819(12) 0.031(2) Uani 0.31(2) 1 d DG U P B 2
H31A H 0.794844 0.058656 0.189064 0.037 Uiso 0.31(2) 1 calc R U P B 2
C27 C 0.4545(12) 0.0568(6) 0.2079(6) 0.0308(13) Uani 0.69(2) 1 d D U P B 1
H27 H 0.363812 0.074300 0.234698 0.037 Uiso 0.69(2) 1 calc R U P B 1
C28 C 0.4460(13) 0.0098(6) 0.1522(6) 0.0314(14) Uani 0.69(2) 1 d D U P B 1
C29 C 0.5769(14) -0.0131(5) 0.1128(5) 0.0319(14) Uani 0.69(2) 1 d D U P B 1
H29 H 0.573692 -0.046554 0.076554 0.038 Uiso 0.69(2) 1 calc R U P B 1
C30 C 0.7139(13) 0.0107(6) 0.1236(5) 0.0309(14) Uani 0.69(2) 1 d D U P B 1
C31 C 0.7174(11) 0.0573(7) 0.1792(6) 0.0302(13) Uani 0.69(2) 1 d D U P B 1
H31 H 0.810583 0.075153 0.185910 0.036 Uiso 0.69(2) 1 calc R U P B 1
C32 C 0.2946(14) -0.0133(7) 0.1392(6) 0.041(2) Uani 0.69(2) 1 d D U P B 1
H32A H 0.238606 -0.031583 0.191746 0.061 Uiso 0.69(2) 1 calc R U P B 1
H32B H 0.310817 -0.063694 0.116733 0.061 Uiso 0.69(2) 1 calc R U P B 1
H32C H 0.236342 0.040246 0.100580 0.061 Uiso 0.69(2) 1 calc R U P B 1
C32A C 0.245(3) 0.0071(16) 0.1492(13) 0.038(3) Uani 0.31(2) 1 d D U P B 2
H32D H 0.188744 -0.004926 0.201697 0.057 Uiso 0.31(2) 1 calc R U P B 2
H32E H 0.250631 -0.045076 0.129795 0.057 Uiso 0.31(2) 1 calc R U P B 2
H32F H 0.194312 0.061984 0.108720 0.057 Uiso 0.31(2) 1 calc R U P B 2
C33 C 0.8544(13) -0.0117(7) 0.0755(6) 0.039(2) Uani 0.69(2) 1 d D U P B 1
H33A H 0.864048 -0.075396 0.077684 0.059 Uiso 0.69(2) 1 calc R U P B 1
H33B H 0.943727 -0.002577 0.099296 0.059 Uiso 0.69(2) 1 calc R U P B 1
H33C H 0.846349 0.028463 0.018189 0.059 Uiso 0.69(2) 1 calc R U P B 1
C33A C 0.810(3) -0.0327(17) 0.0849(13) 0.042(4) Uani 0.31(2) 1 d D U P B 2
H33D H 0.853932 -0.093553 0.119793 0.063 Uiso 0.31(2) 1 calc R U P B 2
H33E H 0.885436 0.008858 0.073319 0.063 Uiso 0.31(2) 1 calc R U P B 2
H33F H 0.778494 -0.036254 0.033271 0.063 Uiso 0.31(2) 1 calc R U P B 2
C34 C 0.5519(5) 0.2270(3) 0.6595(3) 0.0362(9) Uani 1 1 d . . . . .
C35 C 1.0179(5) 0.2224(4) 0.7125(3) 0.0459(12) Uani 1 1 d . . . . .
B1 B 0.5505(5) 0.4876(3) 0.2526(3) 0.0274(9) Uani 1 1 d D . . . .
B2 B 0.5955(5) 0.1424(3) 0.2808(2) 0.0222(8) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.184(3) . ?
Mo1 N1 2.065(3) . ?
Mo1 N2 2.138(3) . ?
Mo1 N4 2.144(3) . ?
Mo1 N6 2.155(3) . ?
Mo1 N8 2.132(3) . ?
S1 O1 1.451(3) . ?
S1 O2 1.428(3) . ?
S1 N10 1.551(4) . ?
S1 C34 1.839(4) . ?
S2 O3 1.423(4) . ?
S2 O4 1.422(3) . ?
S2 N10 1.580(3) . ?
S2 C35 1.826(5) . ?
F1 C34 1.321(5) . ?
F2 C34 1.305(5) . ?
F3 C34 1.318(5) . ?
F4 C35 1.328(7) . ?
F5 C35 1.314(6) . ?
F6 C35 1.297(6) . ?
N1 C1 1.357(5) . ?
N1 C5 1.374(5) . ?
N2 N3 1.361(5) . ?
N2 C6 1.340(5) . ?
N3 C8 1.345(5) . ?
N3 B1 1.584(6) . ?
N4 N5 1.385(5) . ?
N4 C9 1.339(5) . ?
N5 C11 1.341(5) . ?
N5 B1 1.579(5) . ?
N6 N7 1.369(4) . ?
N6 C12 1.332(5) . ?
N7 C14 1.346(5) . ?
N7 B2 1.578(5) . ?
N8 N9 1.376(4) . ?
N8 C15 1.341(5) . ?
N9 C17 1.322(5) . ?
N9 B2 1.584(5) . ?
C1 C2 1.382(6) . ?
C1 B1 1.654(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 B2 1.638(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.373(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(13) . ?
C18 C23 1.423(14) . ?
C18 B1 1.602(10) . ?
C18A C23A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A B1 1.636(7) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A C25A 1.510(12) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A C19A 1.3900 . ?
C20A C24A 1.501(11) . ?
C19A H19A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.405(13) . ?
C20 C21 1.364(15) . ?
C20 C24 1.503(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(14) . ?
C22 C23 1.408(13) . ?
C22 C25 1.515(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C27 1.399(9) . ?
C26 C31 1.403(9) . ?
C26 B2 1.608(7) . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C26A B2 1.627(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C32A 1.518(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C33A 1.526(14) . ?
C31A H31A 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.413(9) . ?
C28 C29 1.367(10) . ?
C28 C32 1.511(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(9) . ?
C30 C31 1.396(9) . ?
C30 C33 1.512(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 O1 176.88(11) . . ?
N1 Mo1 N2 88.25(12) . . ?
N1 Mo1 N4 87.71(12) . . ?
N1 Mo1 N6 89.01(12) . . ?
N1 Mo1 N8 88.66(12) . . ?
N2 Mo1 O1 89.35(12) . . ?
N2 Mo1 N4 85.39(12) . . ?
N2 Mo1 N6 177.08(11) . . ?
N4 Mo1 O1 94.08(12) . . ?
N4 Mo1 N6 95.50(12) . . ?
N6 Mo1 O1 93.35(11) . . ?
N8 Mo1 O1 89.52(12) . . ?
N8 Mo1 N2 94.06(12) . . ?
N8 Mo1 N4 176.35(11) . . ?
N8 Mo1 N6 84.88(12) . . ?
O1 S1 N10 110.51(19) . . ?
O1 S1 C34 101.75(19) . . ?
O2 S1 O1 116.51(19) . . ?
O2 S1 N10 118.15(19) . . ?
O2 S1 C34 105.6(2) . . ?
N10 S1 C34 101.53(19) . . ?
O3 S2 N10 109.1(2) . . ?
O3 S2 C35 103.8(2) . . ?
O4 S2 O3 118.9(2) . . ?
O4 S2 N10 114.20(19) . . ?
O4 S2 C35 105.8(3) . . ?
N10 S2 C35 103.1(2) . . ?
S1 O1 Mo1 159.3(2) . . ?
C1 N1 Mo1 118.5(2) . . ?
C1 N1 C5 123.7(3) . . ?
C5 N1 Mo1 117.7(2) . . ?
N3 N2 Mo1 120.0(2) . . ?
C6 N2 Mo1 131.1(3) . . ?
C6 N2 N3 107.2(3) . . ?
N2 N3 B1 118.7(3) . . ?
C8 N3 N2 108.9(3) . . ?
C8 N3 B1 130.8(4) . . ?
N5 N4 Mo1 118.9(2) . . ?
C9 N4 Mo1 131.8(3) . . ?
C9 N4 N5 106.4(3) . . ?
N4 N5 B1 118.4(3) . . ?
C11 N5 N4 108.2(3) . . ?
C11 N5 B1 132.7(4) . . ?
N7 N6 Mo1 118.6(2) . . ?
C12 N6 Mo1 133.3(3) . . ?
C12 N6 N7 107.0(3) . . ?
N6 N7 B2 119.1(3) . . ?
C14 N7 N6 108.3(3) . . ?
C14 N7 B2 132.1(3) . . ?
N9 N8 Mo1 119.5(2) . . ?
C15 N8 Mo1 132.2(3) . . ?
C15 N8 N9 106.8(3) . . ?
N8 N9 B2 118.2(3) . . ?
C17 N9 N8 108.6(3) . . ?
C17 N9 B2 132.6(3) . . ?
S1 N10 S2 126.3(2) . . ?
N1 C1 C2 117.8(4) . . ?
N1 C1 B1 121.1(3) . . ?
C2 C1 B1 121.1(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 117.1(3) . . ?
N1 C5 B2 121.2(3) . . ?
C4 C5 B2 121.7(3) . . ?
N2 C6 H6 125.1 . . ?
N2 C6 C7 109.8(4) . . ?
C7 C6 H6 125.1 . . ?
C6 C7 H7 127.6 . . ?
C8 C7 C6 104.8(4) . . ?
C8 C7 H7 127.6 . . ?
N3 C8 C7 109.3(4) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
N4 C9 H9 124.7 . . ?
N4 C9 C10 110.6(4) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.3(4) . . ?
C11 C10 H10 127.4 . . ?
N5 C11 C10 109.5(4) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N6 C12 H12 124.7 . . ?
N6 C12 C13 110.6(3) . . ?
C13 C12 H12 124.7 . . ?
C12 C13 H13 127.5 . . ?
C14 C13 C12 105.1(3) . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 109.0(3) . . ?
N7 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
N8 C15 H15 124.9 . . ?
N8 C15 C16 110.2(4) . . ?
C16 C15 H15 124.9 . . ?
C15 C16 H16 127.6 . . ?
C15 C16 C17 104.8(4) . . ?
C17 C16 H16 127.6 . . ?
N9 C17 C16 109.6(4) . . ?
N9 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
C19 C18 C23 112.6(9) . . ?
C19 C18 B1 125.8(11) . . ?
C23 C18 B1 120.3(10) . . ?
C23A C18A C19A 120.0 . . ?
C23A C18A B1 122.2(7) . . ?
C19A C18A B1 117.7(7) . . ?
C18A C23A H23A 120.0 . . ?
C18A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A C25A 119.0(7) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C25A 121.0(7) . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A C24A 119.1(7) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A C24A 120.8(7) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18 C19 H19 117.1 . . ?
C18 C19 C20 125.9(10) . . ?
C20 C19 H19 117.1 . . ?
C19 C20 C24 121.3(10) . . ?
C21 C20 C19 116.6(9) . . ?
C21 C20 C24 122.1(9) . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.2(9) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 117.1(10) . . ?
C21 C22 C25 121.5(9) . . ?
C23 C22 C25 121.3(11) . . ?
C18 C23 H23 118.0 . . ?
C22 C23 C18 124.0(10) . . ?
C22 C23 H23 118.0 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20A C24A H24D 109.5 . . ?
C20A C24A H24E 109.5 . . ?
C20A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C27 C26 C31 115.3(6) . . ?
C27 C26 B2 122.4(7) . . ?
C31 C26 B2 121.2(6) . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A B2 118.9(9) . . ?
C31A C26A B2 120.9(9) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 119.7(9) . . ?
C29A C28A C32A 120.3(9) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C33A 121.6(9) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A C33A 118.4(9) . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.1(6) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C32 119.1(7) . . ?
C29 C28 C27 117.7(6) . . ?
C29 C28 C32 123.2(7) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.5(6) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C31 117.9(6) . . ?
C29 C30 C33 120.8(6) . . ?
C31 C30 C33 121.3(7) . . ?
C26 C31 H31 118.4 . . ?
C30 C31 C26 123.2(6) . . ?
C30 C31 H31 118.4 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28A C32A H32D 109.5 . . ?
C28A C32A H32E 109.5 . . ?
C28A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
F1 C34 S1 110.8(3) . . ?
F2 C34 S1 110.5(3) . . ?
F2 C34 F1 108.8(4) . . ?
F2 C34 F3 110.8(4) . . ?
F3 C34 S1 107.6(3) . . ?
F3 C34 F1 108.3(4) . . ?
F4 C35 S2 109.1(4) . . ?
F5 C35 S2 110.2(3) . . ?
F5 C35 F4 106.7(5) . . ?
F6 C35 S2 111.2(4) . . ?
F6 C35 F4 110.0(5) . . ?
F6 C35 F5 109.5(4) . . ?
N3 B1 C1 109.3(3) . . ?
N3 B1 C18 112.4(6) . . ?
N3 B1 C18A 111.5(6) . . ?
N5 B1 N3 103.0(3) . . ?
N5 B1 C1 109.3(3) . . ?
N5 B1 C18 111.3(7) . . ?
N5 B1 C18A 115.1(6) . . ?
C18 B1 C1 111.2(7) . . ?
C18A B1 C1 108.4(6) . . ?
N7 B2 N9 102.9(3) . . ?
N7 B2 C5 109.4(3) . . ?
N7 B2 C26 111.1(5) . . ?
N7 B2 C26A 116.3(7) . . ?
N9 B2 C5 110.4(3) . . ?
N9 B2 C26 113.5(5) . . ?
N9 B2 C26A 110.2(7) . . ?
C26 B2 C5 109.4(5) . . ?
C26A B2 C5 107.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C1 C2 176.8(3) . . . . ?
Mo1 N1 C1 B1 -3.7(5) . . . . ?
Mo1 N1 C5 C4 -177.1(3) . . . . ?
Mo1 N1 C5 B2 2.0(4) . . . . ?
Mo1 N2 N3 C8 -165.1(3) . . . . ?
Mo1 N2 N3 B1 1.9(4) . . . . ?
Mo1 N2 C6 C7 163.3(3) . . . . ?
Mo1 N4 N5 C11 160.1(3) . . . . ?
Mo1 N4 N5 B1 -11.5(4) . . . . ?
Mo1 N4 C9 C10 -157.5(3) . . . . ?
Mo1 N6 N7 C14 -167.9(3) . . . . ?
Mo1 N6 N7 B2 4.9(4) . . . . ?
Mo1 N6 C12 C13 166.6(3) . . . . ?
Mo1 N8 N9 C17 166.4(3) . . . . ?
Mo1 N8 N9 B2 -5.8(4) . . . . ?
Mo1 N8 C15 C16 -164.6(3) . . . . ?
O1 S1 N10 S2 -115.3(3) . . . . ?
O1 S1 C34 F1 -51.6(3) . . . . ?
O1 S1 C34 F2 -172.2(3) . . . . ?
O1 S1 C34 F3 66.7(4) . . . . ?
O2 S1 O1 Mo1 -67.1(6) . . . . ?
O2 S1 N10 S2 22.5(4) . . . . ?
O2 S1 C34 F1 -173.7(3) . . . . ?
O2 S1 C34 F2 65.7(4) . . . . ?
O2 S1 C34 F3 -55.4(4) . . . . ?
O3 S2 N10 S1 156.0(3) . . . . ?
O3 S2 C35 F4 55.0(4) . . . . ?
O3 S2 C35 F5 -61.9(5) . . . . ?
O3 S2 C35 F6 176.5(4) . . . . ?
O4 S2 N10 S1 20.3(4) . . . . ?
O4 S2 C35 F4 -179.1(4) . . . . ?
O4 S2 C35 F5 64.0(5) . . . . ?
O4 S2 C35 F6 -57.6(4) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
N1 C1 B1 N3 -53.5(5) . . . . ?
N1 C1 B1 N5 58.5(5) . . . . ?
N1 C1 B1 C18 -178.3(7) . . . . ?
N1 C1 B1 C18A -175.3(6) . . . . ?
N1 C5 B2 N7 -58.0(4) . . . . ?
N1 C5 B2 N9 54.6(4) . . . . ?
N1 C5 B2 C26 -179.8(5) . . . . ?
N1 C5 B2 C26A 174.8(7) . . . . ?
N2 N3 C8 C7 -1.4(5) . . . . ?
N2 N3 B1 N5 -63.6(4) . . . . ?
N2 N3 B1 C1 52.6(4) . . . . ?
N2 N3 B1 C18 176.5(7) . . . . ?
N2 N3 B1 C18A 172.5(6) . . . . ?
N2 C6 C7 C8 0.7(5) . . . . ?
N3 N2 C6 C7 -1.5(4) . . . . ?
N4 N5 C11 C10 2.2(5) . . . . ?
N4 N5 B1 N3 69.3(4) . . . . ?
N4 N5 B1 C1 -46.9(4) . . . . ?
N4 N5 B1 C18 -170.0(7) . . . . ?
N4 N5 B1 C18A -169.2(6) . . . . ?
N4 C9 C10 C11 -0.7(5) . . . . ?
N5 N4 C9 C10 2.0(5) . . . . ?
N6 N7 C14 C13 -1.9(5) . . . . ?
N6 N7 B2 N9 -65.8(4) . . . . ?
N6 N7 B2 C5 51.6(4) . . . . ?
N6 N7 B2 C26 172.4(5) . . . . ?
N6 N7 B2 C26A 173.7(9) . . . . ?
N6 C12 C13 C14 -0.2(5) . . . . ?
N7 N6 C12 C13 -1.0(5) . . . . ?
N8 N9 C17 C16 1.1(4) . . . . ?
N8 N9 B2 N7 66.4(4) . . . . ?
N8 N9 B2 C5 -50.3(4) . . . . ?
N8 N9 B2 C26 -173.5(5) . . . . ?
N8 N9 B2 C26A -168.9(8) . . . . ?
N8 C15 C16 C17 -0.1(5) . . . . ?
N9 N8 C15 C16 0.8(4) . . . . ?
N10 S1 O1 Mo1 71.4(6) . . . . ?
N10 S1 C34 F1 62.5(3) . . . . ?
N10 S1 C34 F2 -58.2(4) . . . . ?
N10 S1 C34 F3 -179.3(3) . . . . ?
N10 S2 C35 F4 -58.8(4) . . . . ?
N10 S2 C35 F5 -175.7(4) . . . . ?
N10 S2 C35 F6 62.7(4) . . . . ?
C1 N1 C5 C4 0.8(6) . . . . ?
C1 N1 C5 B2 179.8(3) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C2 C1 B1 N3 126.0(4) . . . . ?
C2 C1 B1 N5 -122.0(4) . . . . ?
C2 C1 B1 C18 1.3(8) . . . . ?
C2 C1 B1 C18A 4.2(7) . . . . ?
C2 C3 C4 C5 -2.1(9) . . . . ?
C3 C4 C5 N1 0.8(7) . . . . ?
C3 C4 C5 B2 -178.2(5) . . . . ?
C4 C5 B2 N7 121.0(4) . . . . ?
C4 C5 B2 N9 -126.4(4) . . . . ?
C4 C5 B2 C26 -0.8(6) . . . . ?
C4 C5 B2 C26A -6.2(8) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
C5 N1 C1 B1 178.5(3) . . . . ?
C6 N2 N3 C8 1.8(4) . . . . ?
C6 N2 N3 B1 168.8(3) . . . . ?
C6 C7 C8 N3 0.4(5) . . . . ?
C8 N3 B1 N5 100.1(4) . . . . ?
C8 N3 B1 C1 -143.8(4) . . . . ?
C8 N3 B1 C18 -19.8(9) . . . . ?
C8 N3 B1 C18A -23.9(8) . . . . ?
C9 N4 N5 C11 -2.6(4) . . . . ?
C9 N4 N5 B1 -174.1(3) . . . . ?
C9 C10 C11 N5 -1.0(6) . . . . ?
C11 N5 B1 N3 -99.8(5) . . . . ?
C11 N5 B1 C1 144.1(4) . . . . ?
C11 N5 B1 C18 20.9(9) . . . . ?
C11 N5 B1 C18A 21.8(8) . . . . ?
C12 N6 N7 C14 1.8(4) . . . . ?
C12 N6 N7 B2 174.6(3) . . . . ?
C12 C13 C14 N7 1.3(5) . . . . ?
C14 N7 B2 N9 105.0(4) . . . . ?
C14 N7 B2 C5 -137.7(4) . . . . ?
C14 N7 B2 C26 -16.8(7) . . . . ?
C14 N7 B2 C26A -15.6(10) . . . . ?
C15 N8 N9 C17 -1.2(4) . . . . ?
C15 N8 N9 B2 -173.3(3) . . . . ?
C15 C16 C17 N9 -0.6(5) . . . . ?
C17 N9 B2 N7 -103.5(4) . . . . ?
C17 N9 B2 C5 139.8(4) . . . . ?
C17 N9 B2 C26 16.6(7) . . . . ?
C17 N9 B2 C26A 21.2(9) . . . . ?
C18 C19 C20 C21 -0.1(15) . . . . ?
C18 C19 C20 C24 179.6(13) . . . . ?
C18A C23A C22A C21A 0.0 . . . . ?
C18A C23A C22A C25A -177.6(11) . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C23A C18A B1 N3 144.0(6) . . . . ?
C23A C18A B1 N5 27.2(10) . . . . ?
C23A C18A B1 C1 -95.6(8) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C20A C24A -177.1(11) . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C19A C18A B1 N3 -39.6(9) . . . . ?
C19A C18A B1 N5 -156.4(6) . . . . ?
C19A C18A B1 C1 80.8(8) . . . . ?
C19 C18 C23 C22 6.3(14) . . . . ?
C19 C18 B1 N3 -40.4(13) . . . . ?
C19 C18 B1 N5 -155.4(10) . . . . ?
C19 C18 B1 C1 82.5(12) . . . . ?
C19 C20 C21 C22 6.1(15) . . . . ?
C20 C21 C22 C23 -5.4(15) . . . . ?
C20 C21 C22 C25 176.4(13) . . . . ?
C21 C22 C23 C18 -1.3(15) . . . . ?
C23 C18 C19 C20 -5.7(14) . . . . ?
C23 C18 B1 N3 153.6(9) . . . . ?
C23 C18 B1 N5 38.6(13) . . . . ?
C23 C18 B1 C1 -83.5(11) . . . . ?
C24 C20 C21 C22 -173.6(13) . . . . ?
C24A C20A C19A C18A 177.0(11) . . . . ?
C25 C22 C23 C18 176.9(14) . . . . ?
C25A C22A C21A C20A 177.6(11) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
C26 C27 C28 C32 178.3(7) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C26A C27A C28A C32A -179.6(13) . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C27A C26A B2 N7 151.4(7) . . . . ?
C27A C26A B2 N9 34.9(11) . . . . ?
C27A C26A B2 C5 -85.5(10) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C29A C30A C33A 179.2(14) . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C31A C26A B2 N7 -33.0(12) . . . . ?
C31A C26A B2 N9 -149.6(8) . . . . ?
C31A C26A B2 C5 90.0(9) . . . . ?
C27 C26 C31 C30 -4.7(9) . . . . ?
C27 C26 B2 N7 152.5(6) . . . . ?
C27 C26 B2 N9 37.1(8) . . . . ?
C27 C26 B2 C5 -86.6(7) . . . . ?
C27 C28 C29 C30 -2.1(9) . . . . ?
C28 C29 C30 C31 2.1(9) . . . . ?
C28 C29 C30 C33 -176.8(7) . . . . ?
C29 C30 C31 C26 1.5(9) . . . . ?
C31 C26 C27 C28 4.6(9) . . . . ?
C31 C26 B2 N7 -40.0(8) . . . . ?
C31 C26 B2 N9 -155.4(6) . . . . ?
C31 C26 B2 C5 80.9(7) . . . . ?
C32 C28 C29 C30 178.2(7) . . . . ?
C32A C28A C29A C30A 179.6(13) . . . . ?
C33 C30 C31 C26 -179.6(7) . . . . ?
C33A C30A C31A C26A -179.2(14) . . . . ?
C34 S1 O1 Mo1 178.6(6) . . . . ?
C34 S1 N10 S2 137.3(3) . . . . ?
C35 S2 N10 S1 -94.1(3) . . . . ?
B1 N3 C8 C7 -166.3(4) . . . . ?
B1 N5 C11 C10 172.1(4) . . . . ?
B1 C1 C2 C3 -179.8(5) . . . . ?
B1 C18 C19 C20 -172.6(13) . . . . ?
B1 C18 C23 C22 174.1(13) . . . . ?
B1 C18A C23A C22A 176.4(11) . . . . ?
B1 C18A C19A C20A -176.5(11) . . . . ?
B2 N7 C14 C13 -173.5(4) . . . . ?
B2 N9 C17 C16 171.7(4) . . . . ?
B2 C26 C27 C28 172.8(8) . . . . ?
B2 C26 C31 C30 -173.0(8) . . . . ?
B2 C26A C27A C28A 175.6(14) . . . . ?
B2 C26A C31A C30A -175.5(15) . . . . ?

_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_ca02-293
_database_code_depnum_ccdc_archive 'CCDC 2303933'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H58 B4 Mo2 N19, C2 F6 N O4 S2, 2.5(C7 H8)'
_chemical_formula_sum            'C81.50 H78 B4 F6 Mo2 N20 O4 S2'
_chemical_formula_weight         1814.87
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5414(8)
_cell_length_b                   23.6171(10)
_cell_length_c                   20.4202(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.386(3)
_cell_angle_gamma                90
_cell_volume                     8459.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.486
_cell_measurement_theta_min      2.861
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.7398.
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    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0410
0.00 1.00 0.00 0.0730
1.00 0.00 1.00 0.1260
-1.00 0.00 -1.00 0.1040
-1.00 0.00 1.00 0.0260
1.00 0.00 -1.00 0.0220
-1.00 -1.00 -1.00 0.0850

_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49469
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.028576
_diffrn_source_voltage           44.65
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9955
_reflns_number_total             14457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         14457
_refine_ls_number_restraints     4929
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.103
_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)+(0.0882P)²+13.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S_1-C2S_1
 C1S_2-C2S_2
 C1S_3-C2S_3
 C1S_4-C2S_4
 C1S_5-C2S_5
 C1S_6-C2S_6
 with sigma of 0.02
 C25A-B1 \\sim C25-B1 \\sim C18A-B2 \\sim C18-B2 \\sim C56A-B3 \\sim C56-B3
\\sim C49A-B4 \\sim C49-B4
 with sigma of 0.02
 C1S_1-C3S_1 \\sim C1S_1-C7S_1
 C1S_2-C3S_2 \\sim C1S_2-C7S_2
 C1S_3-C3S_3 \\sim C1S_3-C7S_3
 C1S_4-C3S_4 \\sim C1S_4-C7S_4
 C1S_5-C3S_5 \\sim C1S_5-C7S_5
 C1S_6-C3S_6 \\sim C1S_6-C7S_6
 with sigma of 0.02
 C31A-C28A \\sim C31-C28 \\sim C24A-C21A \\sim C24-C21 \\sim C62A-C59A \\sim
C62-C59 \\sim C55A-C52A ~
 C55-C52
 with sigma of 0.02
 N1X_7-S1X_7 \\sim N1X_7-S1X_7
 N1X_8-S1X_8 \\sim N1X_8-S1X_8
 with sigma of 0.02
 S1X_7-O1X_7 \\sim S1X_7-O2X_7 \\sim S2X_7-O3X_7 \\sim S2X_7-O4X_7
 S1X_8-O1X_8 \\sim S1X_8-O2X_8 \\sim S2X_8-O3X_8 \\sim S2X_8-O4X_8
 with sigma of 0.02
 S1X_7-C1X_7 \\sim S2X_7-C2X_7
 S1X_8-C1X_8 \\sim S2X_8-C2X_8
 with sigma of 0.02
 C1X_7-F1X_7 \\sim C1X_7-F2X_7 \\sim C1X_7-F3X_7 \\sim C2X_7-F4X_7 \\sim
C2X_7-F5X_7 \\sim C2X_7-
 F6X_7
 C1X_8-F1X_8 \\sim C1X_8-F2X_8 \\sim C1X_8-F3X_8 \\sim C2X_8-F4X_8 \\sim
C2X_8-F5X_8 \\sim C2X_8-
 F6X_8
 with sigma of 0.02
 N1X_7-O1X_7 \\sim N1X_7-O2X_7 \\sim N1X_7-O3X_7 \\sim N1X_7-O4X_7
 N1X_8-O1X_8 \\sim N1X_8-O2X_8 \\sim N1X_8-O3X_8 \\sim N1X_8-O4X_8
 with sigma of 0.04
 N1X_7-C1X_7 \\sim N1X_7-C2X_7
 N1X_8-C1X_8 \\sim N1X_8-C2X_8
 with sigma of 0.04
 S1X_7-F1X_7 \\sim S1X_7-F2X_7 \\sim S1X_7-F3X_7 \\sim S2X_7-F4X_7 \\sim
S2X_7-F5X_7 \\sim S2X_7-
 F6X_7
 S1X_8-F1X_8 \\sim S1X_8-F2X_8 \\sim S1X_8-F3X_8 \\sim S2X_8-F4X_8 \\sim
S2X_8-F5X_8 \\sim S2X_8-
 F6X_8
 with sigma of 0.04
 S1X_7-S2X_7
 S1X_8-S2X_8
 with sigma of 0.04
 O1X_7-O2X_7 \\sim O3X_7-O4X_7
 O1X_8-O2X_8 \\sim O3X_8-O4X_8
 with sigma of 0.04
 F1X_7-F2X_7 \\sim F2X_7-F3X_7 \\sim F3X_7-F1X_7 \\sim F4X_7-F5X_7 \\sim
F5X_7-F6X_7 \\sim F6X_7-
 F4X_7
 F1X_8-F2X_8 \\sim F2X_8-F3X_8 \\sim F3X_8-F1X_8 \\sim F4X_8-F5X_8 \\sim
F5X_8-F6X_8 \\sim F6X_8-
 F4X_8
 with sigma of 0.04
 C1X_7-O1X_7 \\sim C1X_7-O2X_7 \\sim C2X_7-O3X_7 \\sim C2X_7-O4X_7
 C1X_8-O1X_8 \\sim C1X_8-O2X_8 \\sim C2X_8-O3X_8 \\sim C2X_8-O4X_8
 with sigma of 0.04
3. Restrained planarity
 C1S_1, C2S_1, C3S_1, C4S_1, C5S_1, C6S_1, C7S_1
 C1S_2, C2S_2, C3S_2, C4S_2, C5S_2, C6S_2, C7S_2
 C1S_3, C2S_3, C3S_3, C4S_3, C5S_3, C6S_3, C7S_3
 C1S_4, C2S_4, C3S_4, C4S_4, C5S_4, C6S_4, C7S_4
 C1S_5, C2S_5, C3S_5, C4S_5, C5S_5, C6S_5, C7S_5
 C1S_6, C2S_6, C3S_6, C4S_6, C5S_6, C6S_6, C7S_6
 with sigma of 0.1
 C49, C50, C51, C52, C53, C54, C55, B4
 with sigma of 0.1
 C56, C61, C59, C57, C58, C62, C60, B3
 with sigma of 0.1
 C18A, C23A, C22A, C21A, C20A, C19A, C24A, B2
 with sigma of 0.1
 C49A, C50A, C51A, C52A, C53A, C54A, C55A, B4
 with sigma of 0.1
 C56A, C61A, C60A, C59A, C58A, C57A, C62A, B3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25A \\sim C30A
\\sim C29A \\sim C28A \\sim C27A \\sim C26A \\sim C31 \\sim C31A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C18 \\sim C23 \\sim C22 \\sim C21 \\sim C20 \\sim C19 \\sim C18A \\sim C23A
\\sim C22A \\sim C21A \\sim C20A \\sim C19A \\sim C24 \\sim C24A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C56 \\sim C61 \\sim C60 \\sim C59 \\sim C57 \\sim C58 \\sim C56A \\sim C61A
\\sim C60A \\sim C59A \\sim C58A \\sim C57A \\sim C62 \\sim C62A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C49A \\sim C50A
\\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55 \\sim C55A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C4S_2 \\sim C1S_2 \\sim C2S_2 \\sim C3S_2 \\sim C7S_2 \\sim C6S_2 \\sim C5S_2
\\sim C3S_1 \\sim C1S_1 \\sim C2S_1 \\sim C7S_1 \\sim C4S_1 \\sim C6S_1 \\sim
C5S_1: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
C6S_5 \\sim C1S_5 \\sim C2S_5 \\sim C3S_5 \\sim C7S_5 \\sim C4S_5 \\sim C5S_5
\\sim C4S_6 \\sim C1S_6 \\sim C2S_6 \\sim C3S_6 \\sim C7S_6 \\sim C6S_6 \\sim
C5S_6: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
C1S_3 \\sim C2S_3 \\sim C3S_3 \\sim C7S_3 \\sim C4S_3 \\sim C6S_3 \\sim C5S_3
\\sim C6S_4 \\sim C1S_4 \\sim C2S_4 \\sim C3S_4 \\sim C7S_4 \\sim C4S_4 \\sim
C5S_4: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3A
: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
: within 3A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3A
: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
5. Same fragment restrains
{S1X_8, S2X_8, F1X_8, F2X_8, F3X_8, F4X_8, F5X_8, F6X_8, O1X_8, O2X_8, O3X_8,
O4X_8, N1X_8, C1X_8, C2X_8}
as
{S1X_7, S2X_7, F1X_7, F2X_7, F3X_7, F4X_7, F5X_7, F6X_7, O1X_7, O2X_7, O3X_7,
O4X_7, N1X_7, C1X_7, C2X_7} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(C53A)=
 Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(H53)=
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(C25A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(C27A)=
 Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(2)
 Sof(C25)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(C27)=Sof(H27)=
 Sof(C26)=Sof(H26)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(C18A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(C20A)=
 Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(3)
 Sof(C18)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(C20)=Sof(H20)=
 Sof(C19)=Sof(H19)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(C56A)=Sof(C61A)=Sof(H61A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(C58A)=
 Sof(H58A)=Sof(C57A)=Sof(H57A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(4)
 Sof(C56)=Sof(C61)=Sof(H61)=Sof(C60)=Sof(H60)=Sof(C59)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(4)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=1-FVAR(5)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=FVAR(5)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=1-FVAR(6)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=FVAR(6)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=0.5*(1-FVAR(8))
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=
 Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=Sof(C7S)=Sof(H7S)=0.5*FVAR(8)
 Sof(S1X)=Sof(S2X)=Sof(F1X)=Sof(F2X)=Sof(F3X)=Sof(F4X)=Sof(F5X)=Sof(F6X)=
 Sof(O1X)=Sof(O2X)=Sof(O3X)=Sof(O4X)=Sof(N1X)=Sof(C1X)=Sof(C2X)=1-FVAR(8)
 Sof(S1X)=Sof(S2X)=Sof(F1X)=Sof(F2X)=Sof(F3X)=Sof(F4X)=Sof(F5X)=Sof(F6X)=
 Sof(O1X)=Sof(O2X)=Sof(O3X)=Sof(O4X)=Sof(N1X)=Sof(C1X)=Sof(C2X)=FVAR(8)
7.a Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C1S(H1SA,H1SB,H1SC), C1S(H1SA,H1SB,H1SC), C1S(H1SA,H1SB,
 H1SC), C1S(H1SA,H1SB,H1SC), C1S(H1SA,H1SB,H1SC)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C22(H22),
  C20(H20), C19(H19), C23A(H23A), C22A(H22A), C20A(H20A), C19A(H19A), C30(H30),
 C29(H29), C27(H27), C26(H26), C30A(H30A), C29A(H29A), C27A(H27A), C26A(H26A),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C53(H53), C54(H54), C50A(H50A), C51A(H51A), C53A(H53A),
 C54A(H54A), C61(H61), C60(H60), C57(H57), C58(H58), C61A(H61A), C60A(H60A),
 C58A(H58A), C57A(H57A), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S), C7S(H7S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S), C7S(H7S)
7.c Fitted hexagon refined as free rotating group:
 C18(C23,C22,C21,C20,C19), C18A(C23A,C22A,C21A,C20A,C19A), C25(C30,C29,C28,C27,
 C26), C25A(C30A,C29A,C28A,C27A,C26A), C49(C50,C51,C52,C53,C54), C49A(C50A,C51A,
 C52A,C53A,C54A), C56(C61,C60,C59,C57,C58), C56A(C61A,C60A,C59A,C58A,C57A),
 C2S(C3S,C4S,C5S,C6S,C7S), C2S(C3S,C4S,C5S,C6S,C7S), C2S(C3S,C4S,C5S,C6S,C7S),
 C2S(C3S,C4S,C5S,C6S,C7S), C2S(C3S,C4S,C5S,C6S,C7S), C2S(C3S,C4S,C5S,C6S,C7S)
7.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C31(H31A,H31B,H31C), C31A(H31D,
 H31E,H31F), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F), C62(H62A,H62B,H62C),
 C62A(H62D,H62E,H62F)
;
_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 0.54950(3) 0.67470(2) 0.42634(2) 0.02832(13) Uani 1 1 d . . . . .
Mo2 Mo 0.50026(3) 0.82646(2) 0.40777(2) 0.02832(13) Uani 1 1 d . . . . .
N1 N 0.5811(3) 0.58234(18) 0.4391(2) 0.0284(10) Uani 1 1 d . . . . .
N2 N 0.6652(3) 0.68896(19) 0.4535(2) 0.0325(10) Uani 1 1 d . . . . .
N3 N 0.6960(3) 0.6603(2) 0.5057(2) 0.0356(11) Uani 1 1 d . . . . .
N4 N 0.5758(3) 0.6599(2) 0.3269(2) 0.0344(11) Uani 1 1 d . . . . .
N5 N 0.5503(3) 0.6119(2) 0.2963(2) 0.0347(11) Uani 1 1 d . . . . .
N6 N 0.4388(3) 0.6426(2) 0.3997(2) 0.0339(11) Uani 1 1 d . . . . .
N7 N 0.4298(3) 0.5957(2) 0.3599(2) 0.0332(11) Uani 1 1 d . . . . .
N8 N 0.5271(3) 0.67045(19) 0.5302(2) 0.0319(10) Uani 1 1 d . . . . .
N9 N 0.5763(3) 0.64414(19) 0.5729(2) 0.0340(11) Uani 1 1 d . . . . .
N10 N 0.5256(3) 0.75031(18) 0.4156(2) 0.0296(9) Uani 1 1 d . . . . .
N11 N 0.4677(3) 0.91877(19) 0.4057(2) 0.0295(10) Uani 1 1 d . . . . .
N12 N 0.6140(3) 0.85905(18) 0.4250(2) 0.0318(10) Uani 1 1 d . . . . .
N13 N 0.6409(3) 0.90568(19) 0.3916(2) 0.0338(11) Uani 1 1 d . . . . .
N14 N 0.4668(3) 0.83106(19) 0.5096(2) 0.0335(11) Uani 1 1 d . . . . .
N15 N 0.4021(3) 0.8585(2) 0.5292(3) 0.0404(12) Uani 1 1 d . . . . .
N16 N 0.3832(3) 0.81258(19) 0.3880(2) 0.0339(11) Uani 1 1 d . . . . .
N17 N 0.3296(3) 0.8420(2) 0.4233(3) 0.0393(12) Uani 1 1 d . . . . .
N18 N 0.5258(3) 0.83771(19) 0.3072(2) 0.0320(10) Uani 1 1 d . . . . .
N19 N 0.5657(3) 0.8848(2) 0.2879(2) 0.0348(11) Uani 1 1 d . . . . .
C1 C 0.6176(3) 0.5660(2) 0.4961(3) 0.0306(12) Uani 1 1 d . . . . .
C2 C 0.6176(3) 0.5087(2) 0.5130(3) 0.0350(13) Uani 1 1 d . . . . .
H2 H 0.640751 0.497244 0.551878 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5840(4) 0.4688(2) 0.4729(3) 0.0368(13) Uani 1 1 d . . . . .
H3 H 0.584335 0.430687 0.484287 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5500(3) 0.4865(2) 0.4160(3) 0.0335(12) Uani 1 1 d . . . . .
H4 H 0.526929 0.459915 0.388634 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5492(3) 0.5435(2) 0.3980(3) 0.0287(12) Uani 1 1 d . . . . .
C6 C 0.7193(4) 0.7228(2) 0.4311(3) 0.0395(14) Uani 1 1 d . . . . .
H6 H 0.713850 0.747094 0.395444 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7841(4) 0.7171(3) 0.4675(4) 0.0471(16) Uani 1 1 d . . . . .
H7 H 0.829969 0.736140 0.461722 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7680(4) 0.6779(3) 0.5142(4) 0.0477(16) Uani 1 1 d . . . . .
H8 H 0.801370 0.665286 0.546620 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6124(4) 0.6910(3) 0.2819(3) 0.0432(15) Uani 1 1 d . . . . .
H9 H 0.635225 0.725883 0.289745 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6113(5) 0.6636(3) 0.2226(3) 0.0516(18) Uani 1 1 d . . . . .
H10 H 0.633144 0.675797 0.183650 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5715(4) 0.6147(3) 0.2326(3) 0.0499(17) Uani 1 1 d . . . . .
H11 H 0.560620 0.587623 0.200859 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3691(4) 0.6576(3) 0.4193(3) 0.0417(15) Uani 1 1 d . . . . .
H12 H 0.358726 0.688635 0.445816 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3150(4) 0.6212(3) 0.3951(4) 0.0479(16) Uani 1 1 d . . . . .
H13 H 0.262600 0.622377 0.401782 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3554(4) 0.5824(3) 0.3585(3) 0.0432(15) Uani 1 1 d . . . . .
H14 H 0.334274 0.551754 0.336198 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4664(4) 0.6860(3) 0.5651(3) 0.0404(14) Uani 1 1 d . . . . .
H15 H 0.424727 0.705644 0.548331 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4739(4) 0.6688(3) 0.6295(3) 0.0436(15) Uani 1 1 d . . . . .
H16 H 0.439397 0.674009 0.663424 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5439(4) 0.6424(3) 0.6323(3) 0.0421(15) Uani 1 1 d . . . . .
H17 H 0.565271 0.625884 0.669431 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4864(13) 0.5167(7) 0.2754(9) 0.0427(17) Uani 0.45(4) 1 d DG U P A 1
C23 C 0.4230(12) 0.5236(7) 0.2351(8) 0.0412(18) Uani 0.45(4) 1 d G U P A 1
H23 H 0.391792 0.555127 0.239842 0.049 Uiso 0.45(4) 1 calc R U P A 1
C22 C 0.4061(9) 0.4832(9) 0.1876(9) 0.0441(18) Uani 0.45(4) 1 d G U P A 1
H22 H 0.363646 0.487820 0.160536 0.053 Uiso 0.45(4) 1 calc R U P A 1
C21 C 0.4527(11) 0.4361(7) 0.1804(8) 0.0453(18) Uani 0.45(4) 1 d DG U P A 1
C20 C 0.5161(12) 0.4292(8) 0.2208(11) 0.0435(17) Uani 0.45(4) 1 d G U P A 1
H20 H 0.547278 0.397628 0.216010 0.052 Uiso 0.45(4) 1 calc R U P A 1
C19 C 0.5330(12) 0.4695(10) 0.2683(11) 0.0418(17) Uani 0.45(4) 1 d G U P A 1
H19 H 0.575424 0.464934 0.295316 0.050 Uiso 0.45(4) 1 calc R U P A 1
C18A C 0.4828(10) 0.5151(6) 0.2778(7) 0.0407(16) Uani 0.55(4) 1 d DG U P A 2
C23A C 0.4149(9) 0.5134(6) 0.2424(7) 0.0440(17) Uani 0.55(4) 1 d G U P A 2
H23A H 0.378487 0.541572 0.248192 0.053 Uiso 0.55(4) 1 calc R U P A 2
C22A C 0.4013(7) 0.4696(7) 0.1984(7) 0.0439(17) Uani 0.55(4) 1 d G U P A 2
H22A H 0.355859 0.468438 0.174742 0.053 Uiso 0.55(4) 1 calc R U P A 2
C21A C 0.4557(8) 0.4275(5) 0.1898(7) 0.0433(17) Uani 0.55(4) 1 d DG U P A 2
C20A C 0.5236(8) 0.4292(6) 0.2252(8) 0.0447(16) Uani 0.55(4) 1 d G U P A 2
H20A H 0.559968 0.400974 0.219450 0.054 Uiso 0.55(4) 1 calc R U P A 2
C19A C 0.5372(9) 0.4730(8) 0.2692(9) 0.0410(16) Uani 0.55(4) 1 d G U P A 2
H19A H 0.582598 0.474107 0.292902 0.049 Uiso 0.55(4) 1 calc R U P A 2
C24 C 0.4391(16) 0.3902(10) 0.1278(12) 0.054(4) Uani 0.45(4) 1 d D U P A 1
H24A H 0.401621 0.363771 0.143105 0.081 Uiso 0.45(4) 1 calc R U P A 1
H24B H 0.485951 0.370639 0.119444 0.081 Uiso 0.45(4) 1 calc R U P A 1
H24C H 0.421130 0.407719 0.088178 0.081 Uiso 0.45(4) 1 calc R U P A 1
C24A C 0.4337(13) 0.3769(8) 0.1451(10) 0.056(3) Uani 0.55(4) 1 d D U P A 2
H24D H 0.381739 0.381054 0.130749 0.084 Uiso 0.55(4) 1 calc R U P A 2
H24E H 0.439053 0.342190 0.169153 0.084 Uiso 0.55(4) 1 calc R U P A 2
H24F H 0.466568 0.376171 0.107744 0.084 Uiso 0.55(4) 1 calc R U P A 2
C25 C 0.7104(15) 0.5931(11) 0.6055(10) 0.0451(18) Uani 0.46(3) 1 d DG U P B 1
C30 C 0.7198(12) 0.6230(9) 0.6637(11) 0.0460(18) Uani 0.46(3) 1 d G U P B 1
H30 H 0.690969 0.655314 0.671342 0.055 Uiso 0.46(3) 1 calc R U P B 1
C29 C 0.7723(10) 0.6045(9) 0.7103(7) 0.0475(19) Uani 0.46(3) 1 d G U P B 1
H29 H 0.778519 0.624548 0.749216 0.057 Uiso 0.46(3) 1 calc R U P B 1
C28 C 0.8154(9) 0.5562(9) 0.6989(8) 0.0475(19) Uani 0.46(3) 1 d DG U P B 1
C27 C 0.8060(11) 0.5263(8) 0.6407(10) 0.0482(19) Uani 0.46(3) 1 d G U P B 1
H27 H 0.834832 0.493950 0.633055 0.058 Uiso 0.46(3) 1 calc R U P B 1
C26 C 0.7535(15) 0.5447(11) 0.5941(8) 0.0461(18) Uani 0.46(3) 1 d G U P B 1
H26 H 0.747282 0.524715 0.555180 0.055 Uiso 0.46(3) 1 calc R U P B 1
C25A C 0.7078(12) 0.5947(10) 0.6058(8) 0.0437(17) Uani 0.54(3) 1 d DG U P B 2
C30A C 0.7114(10) 0.6314(8) 0.6589(9) 0.0480(18) Uani 0.54(3) 1 d G U P B 2
H30A H 0.680332 0.663309 0.659954 0.058 Uiso 0.54(3) 1 calc R U P B 2
C29A C 0.7614(9) 0.6205(8) 0.7105(7) 0.0494(18) Uani 0.54(3) 1 d G U P B 2
H29A H 0.763815 0.645070 0.745995 0.059 Uiso 0.54(3) 1 calc R U P B 2
C28A C 0.8078(8) 0.5728(8) 0.7089(6) 0.0475(19) Uani 0.54(3) 1 d DG U P B 2
C27A C 0.8042(9) 0.5361(7) 0.6558(8) 0.0468(18) Uani 0.54(3) 1 d G U P B 2
H27A H 0.835279 0.504162 0.654775 0.056 Uiso 0.54(3) 1 calc R U P B 2
C26A C 0.7542(12) 0.5470(9) 0.6043(7) 0.0447(17) Uani 0.54(3) 1 d G U P B 2
H26A H 0.751796 0.522401 0.568734 0.054 Uiso 0.54(3) 1 calc R U P B 2
C31 C 0.8704(13) 0.5375(12) 0.7538(10) 0.062(4) Uani 0.46(3) 1 d D U P B 1
H31A H 0.906058 0.567383 0.762834 0.092 Uiso 0.46(3) 1 calc R U P B 1
H31B H 0.897562 0.504260 0.740188 0.092 Uiso 0.46(3) 1 calc R U P B 1
H31C H 0.841973 0.529168 0.792627 0.092 Uiso 0.46(3) 1 calc R U P B 1
C31A C 0.8633(11) 0.5590(9) 0.7657(8) 0.058(3) Uani 0.54(3) 1 d D U P B 2
H31D H 0.859166 0.587520 0.798939 0.087 Uiso 0.54(3) 1 calc R U P B 2
H31E H 0.914508 0.558095 0.749503 0.087 Uiso 0.54(3) 1 calc R U P B 2
H31F H 0.850594 0.522735 0.783875 0.087 Uiso 0.54(3) 1 calc R U P B 2
C32 C 0.5159(3) 0.9567(2) 0.3778(3) 0.0285(11) Uani 1 1 d . . . . .
C33 C 0.5072(4) 1.0137(2) 0.3910(3) 0.0375(14) Uani 1 1 d . . . . .
H33 H 0.540667 1.039707 0.372709 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4494(4) 1.0327(2) 0.4311(3) 0.0376(14) Uani 1 1 d . . . . .
H34 H 0.444333 1.071028 0.440399 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3995(4) 0.9937(2) 0.4570(3) 0.0390(14) Uani 1 1 d . . . . .
H35 H 0.360124 1.005824 0.483839 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4075(3) 0.9362(2) 0.4431(3) 0.0335(12) Uani 1 1 d . . . . .
C37 C 0.6632(4) 0.8490(3) 0.4741(3) 0.0374(14) Uani 1 1 d . . . . .
H37 H 0.659297 0.819262 0.503762 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7209(4) 0.8892(3) 0.4743(3) 0.0422(15) Uani 1 1 d . . . . .
H38 H 0.761992 0.891993 0.503146 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7037(3) 0.9240(2) 0.4227(3) 0.0356(13) Uani 1 1 d . . . . .
H39 H 0.731728 0.955752 0.410786 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5050(4) 0.8143(3) 0.5632(3) 0.0421(15) Uani 1 1 d . . . . .
H40 H 0.550561 0.794081 0.563718 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4650(5) 0.8321(3) 0.6181(4) 0.0529(18) Uani 1 1 d . . . . .
H41 H 0.478516 0.826521 0.661747 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4021(4) 0.8594(3) 0.5951(3) 0.0483(17) Uani 1 1 d . . . . .
H42 H 0.364836 0.876132 0.620906 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3445(4) 0.7784(3) 0.3471(3) 0.0429(15) Uani 1 1 d . . . . .
H43 H 0.366777 0.753854 0.317123 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2674(4) 0.7847(3) 0.3557(4) 0.0501(17) Uani 1 1 d . . . . .
H44 H 0.228482 0.765804 0.333614 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2600(4) 0.8252(3) 0.4042(4) 0.0531(18) Uani 1 1 d . . . . .
H45 H 0.214167 0.838481 0.420917 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5122(4) 0.8069(3) 0.2529(3) 0.0421(15) Uani 1 1 d . . . . .
H46 H 0.485368 0.772916 0.251883 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5438(5) 0.8329(3) 0.1990(3) 0.059(2) Uani 1 1 d . . . . .
H47 H 0.543467 0.819936 0.155986 0.071 Uiso 1 1 calc R U . . .
C48 C 0.5758(4) 0.8818(3) 0.2222(3) 0.0459(16) Uani 1 1 d . . . . .
H48 H 0.600520 0.908845 0.196870 0.055 Uiso 1 1 calc R U . . .
C49 C 0.2714(5) 0.9164(5) 0.5057(6) 0.0458(17) Uani 0.550(15) 1 d DG U P C 1
C50 C 0.2359(7) 0.9544(6) 0.4635(5) 0.0477(17) Uani 0.550(15) 1 d G U P C 1
H50 H 0.255979 0.960899 0.422111 0.057 Uiso 0.550(15) 1 calc R U P C 1
C51 C 0.1705(7) 0.9828(5) 0.4831(5) 0.0519(17) Uani 0.550(15) 1 d G U P C 1
H51 H 0.146766 1.008235 0.454786 0.062 Uiso 0.550(15) 1 calc R U P C 1
C52 C 0.1405(5) 0.9731(5) 0.5449(5) 0.0511(17) Uani 0.550(15) 1 d DG U P C 1
C53 C 0.1760(6) 0.9350(6) 0.5872(5) 0.0528(18) Uani 0.550(15) 1 d G U P C 1
H53 H 0.155938 0.928546 0.628526 0.063 Uiso 0.550(15) 1 calc R U P C 1
C54 C 0.2414(5) 0.9067(5) 0.5676(5) 0.0513(18) Uani 0.550(15) 1 d G U P C 1
H54 H 0.265152 0.881210 0.595852 0.062 Uiso 0.550(15) 1 calc R U P C 1
C49A C 0.2668(6) 0.9140(6) 0.4976(7) 0.0483(18) Uani 0.450(15) 1 d DG U P C 2
C50A C 0.2351(9) 0.9616(6) 0.4681(7) 0.0486(18) Uani 0.450(15) 1 d G U P C 2
H50A H 0.259870 0.979009 0.433397 0.058 Uiso 0.450(15) 1 calc R U P C 2
C51A C 0.1663(9) 0.9832(5) 0.4905(7) 0.0515(18) Uani 0.450(15) 1 d G U P C 2
H51A H 0.145056 1.015005 0.470779 0.062 Uiso 0.450(15) 1 calc R U P C 2
C52A C 0.1293(6) 0.9571(6) 0.5424(7) 0.0518(18) Uani 0.450(15) 1 d DG U P C 2
C53A C 0.1610(7) 0.9095(6) 0.5719(6) 0.0531(18) Uani 0.450(15) 1 d G U P C 2
H53A H 0.136243 0.892121 0.606623 0.064 Uiso 0.450(15) 1 calc R U P C 2
C54A C 0.2298(7) 0.8880(5) 0.5495(7) 0.0501(18) Uani 0.450(15) 1 d G U P C 2
H54A H 0.251058 0.856124 0.569242 0.060 Uiso 0.450(15) 1 calc R U P C 2
C55 C 0.0725(8) 1.0088(8) 0.5683(9) 0.063(3) Uani 0.550(15) 1 d D U P C 1
H55A H 0.071457 1.044059 0.544923 0.095 Uiso 0.550(15) 1 calc R U P C 1
H55B H 0.077803 1.016113 0.614382 0.095 Uiso 0.550(15) 1 calc R U P C 1
H55C H 0.025979 0.988536 0.560279 0.095 Uiso 0.550(15) 1 calc R U P C 1
C55A C 0.0563(10) 0.9835(9) 0.5707(11) 0.062(4) Uani 0.450(15) 1 d D U P C 2
H55D H 0.066481 0.997136 0.614181 0.093 Uiso 0.450(15) 1 calc R U P C 2
H55E H 0.016809 0.955470 0.572049 0.093 Uiso 0.450(15) 1 calc R U P C 2
H55F H 0.040249 1.014509 0.543444 0.093 Uiso 0.450(15) 1 calc R U P C 2
C56 C 0.6347(15) 0.9765(8) 0.2871(8) 0.036(2) Uani 0.44(3) 1 d DG U P D 1
C61 C 0.7126(14) 0.9728(7) 0.2759(8) 0.040(2) Uani 0.44(3) 1 d G U P D 1
H61 H 0.741900 0.946472 0.298746 0.047 Uiso 0.44(3) 1 calc R U P D 1
C60 C 0.7468(12) 1.0085(8) 0.2306(8) 0.041(2) Uani 0.44(3) 1 d G U P D 1
H60 H 0.798892 1.005983 0.223091 0.049 Uiso 0.44(3) 1 calc R U P D 1
C59 C 0.7030(11) 1.0478(7) 0.1965(8) 0.038(2) Uani 0.44(3) 1 d DG U P D 1
C57 C 0.6251(11) 1.0516(8) 0.2077(9) 0.038(2) Uani 0.44(3) 1 d G U P D 1
H57 H 0.595815 1.077915 0.184879 0.046 Uiso 0.44(3) 1 calc R U P D 1
C58 C 0.5909(12) 1.0159(9) 0.2530(10) 0.038(2) Uani 0.44(3) 1 d G U P D 1
H58 H 0.538821 1.018404 0.260534 0.045 Uiso 0.44(3) 1 calc R U P D 1
C56A C 0.6324(11) 0.9848(6) 0.2947(8) 0.035(2) Uani 0.56(3) 1 d DG U P D 2
C61A C 0.7108(11) 0.9850(6) 0.2853(7) 0.038(2) Uani 0.56(3) 1 d G U P D 2
H61A H 0.741491 0.959301 0.307716 0.046 Uiso 0.56(3) 1 calc R U P D 2
C60A C 0.7433(9) 1.0236(6) 0.2423(7) 0.041(2) Uani 0.56(3) 1 d G U P D 2
H60A H 0.795720 1.023694 0.235978 0.049 Uiso 0.56(3) 1 calc R U P D 2
C59A C 0.6974(8) 1.0619(6) 0.2087(7) 0.039(2) Uani 0.56(3) 1 d DG U P D 2
C58A C 0.6190(8) 1.0617(7) 0.2182(8) 0.042(2) Uani 0.56(3) 1 d G U P D 2
H58A H 0.588235 1.087423 0.195729 0.050 Uiso 0.56(3) 1 calc R U P D 2
C57A C 0.5865(9) 1.0232(7) 0.2612(9) 0.038(2) Uani 0.56(3) 1 d G U P D 2
H57A H 0.534004 1.023031 0.267467 0.046 Uiso 0.56(3) 1 calc R U P D 2
C62 C 0.7388(15) 1.0867(9) 0.1450(10) 0.049(4) Uani 0.44(3) 1 d D U P D 1
H62A H 0.785058 1.102778 0.162222 0.074 Uiso 0.44(3) 1 calc R U P D 1
H62B H 0.703792 1.116543 0.134053 0.074 Uiso 0.44(3) 1 calc R U P D 1
H62C H 0.750083 1.065171 0.106348 0.074 Uiso 0.44(3) 1 calc R U P D 1
C62A C 0.7335(11) 1.1036(8) 0.1599(9) 0.051(3) Uani 0.56(3) 1 d D U P D 2
H62D H 0.728644 1.141503 0.176280 0.076 Uiso 0.56(3) 1 calc R U P D 2
H62E H 0.707873 1.100600 0.118389 0.076 Uiso 0.56(3) 1 calc R U P D 2
H62F H 0.786461 1.094556 0.154728 0.076 Uiso 0.56(3) 1 calc R U P D 2
B1 B 0.6510(4) 0.6141(3) 0.5462(3) 0.0347(15) Uani 1 1 d D . . . .
B2 B 0.5029(4) 0.5651(3) 0.3320(3) 0.0326(14) Uani 1 1 d D . . . .
B3 B 0.5899(4) 0.9337(3) 0.3369(3) 0.0327(14) Uani 1 1 d D . . . .
B4 B 0.3502(4) 0.8892(3) 0.4750(4) 0.0398(16) Uani 1 1 d D . . . .
S1X_7 S 0.23165(19) 0.70267(11) 0.15953(14) 0.0708(8) Uani 0.789(3) 1 d D U P E
1
S2X_7 S 0.3828(2) 0.66176(17) 0.1395(2) 0.0997(11) Uani 0.789(3) 1 d D U P E 1
F1X_7 F 0.2441(5) 0.6127(4) 0.2340(4) 0.117(2) Uani 0.789(3) 1 d D U P E 1
F2X_7 F 0.1360(6) 0.6464(6) 0.2329(6) 0.149(3) Uani 0.789(3) 1 d D U P E 1
F3X_7 F 0.1751(6) 0.6012(4) 0.1480(5) 0.129(3) Uani 0.789(3) 1 d D U P E 1
F4X_7 F 0.4207(6) 0.6963(5) 0.0251(4) 0.121(2) Uani 0.789(3) 1 d D U P E 1
F5X_7 F 0.5071(5) 0.7069(4) 0.1011(5) 0.129(2) Uani 0.789(3) 1 d D U P E 1
F6X_7 F 0.4102(5) 0.7635(3) 0.1036(5) 0.107(2) Uani 0.789(3) 1 d D U P E 1
O1X_7 O 0.1746(6) 0.7234(4) 0.1147(5) 0.094(2) Uani 0.789(3) 1 d D U P E 1
O2X_7 O 0.2533(7) 0.7382(4) 0.2129(5) 0.103(2) Uani 0.789(3) 1 d D U P E 1
O3X_7 O 0.4042(6) 0.6069(3) 0.1114(5) 0.095(2) Uani 0.789(3) 1 d D U P E 1
O4X_7 O 0.3984(6) 0.6790(4) 0.2076(4) 0.094(2) Uani 0.789(3) 1 d D U P E 1
N1X_7 N 0.2980(6) 0.6787(4) 0.1157(5) 0.0943(17) Uani 0.789(3) 1 d D U P E 1
C1X_7 C 0.1988(7) 0.6415(6) 0.1928(6) 0.104(2) Uani 0.789(3) 1 d D U P E 1
C2X_7 C 0.4302(7) 0.7099(5) 0.0924(6) 0.101(2) Uani 0.789(3) 1 d D U P E 1
S1X_8 S 0.2609(8) 0.7039(7) 0.2190(7) 0.108(2) Uani 0.211(3) 1 d D U P E 2
S2X_8 S 0.3775(7) 0.7088(4) 0.1411(6) 0.0789(17) Uani 0.211(3) 1 d D U P E 2
F1X_8 F 0.1576(19) 0.6241(10) 0.1850(17) 0.113(4) Uani 0.211(3) 1 d D U P E 2
F2X_8 F 0.1253(14) 0.6941(13) 0.2421(12) 0.112(4) Uani 0.211(3) 1 d D U P E 2
F3X_8 F 0.1513(18) 0.7069(13) 0.1383(13) 0.112(4) Uani 0.211(3) 1 d D U P E 2
F4X_8 F 0.4935(13) 0.6550(11) 0.0927(13) 0.099(3) Uani 0.211(3) 1 d D U P E 2
F5X_8 F 0.4552(17) 0.7320(11) 0.0460(14) 0.115(4) Uani 0.211(3) 1 d D U P E 2
F6X_8 F 0.3961(16) 0.6553(11) 0.0278(11) 0.100(4) Uani 0.211(3) 1 d D U P E 2
O1X_8 O 0.2734(19) 0.7599(9) 0.1900(17) 0.101(4) Uani 0.211(3) 1 d D U P E 2
O2X_8 O 0.2715(19) 0.6962(15) 0.2888(9) 0.113(4) Uani 0.211(3) 1 d D U P E 2
O3X_8 O 0.4362(16) 0.7007(14) 0.1968(12) 0.106(4) Uani 0.211(3) 1 d D U P E 2
O4X_8 O 0.364(2) 0.7684(7) 0.1392(16) 0.101(3) Uani 0.211(3) 1 d D U P E 2
N1X_8 N 0.3243(13) 0.6685(10) 0.1826(14) 0.096(2) Uani 0.211(3) 1 d D U P E 2
C1X_8 C 0.1769(12) 0.6810(10) 0.1941(12) 0.098(2) Uani 0.211(3) 1 d D U P E 2
C2X_8 C 0.4269(13) 0.6840(9) 0.0794(10) 0.100(2) Uani 0.211(3) 1 d D U P E 2
C1S_1 C 0.9656(14) 0.7107(12) 0.3175(17) 0.107(5) Uani 0.347(14) 1 d D U P F 1
H1SA_1 H 0.994685 0.726547 0.352966 0.161 Uiso 0.347(14) 1 calc R U P F 1
H1SB_1 H 0.949366 0.673172 0.328882 0.161 Uiso 0.347(14) 1 calc R U P F 1
H1SC_1 H 0.996515 0.709126 0.278913 0.161 Uiso 0.347(14) 1 calc R U P F 1
C2S_1 C 0.8960(10) 0.7476(7) 0.3042(10) 0.099(3) Uani 0.347(14) 1 d DG U P F 1
C3S_1 C 0.8447(13) 0.7333(8) 0.2547(11) 0.099(3) Uani 0.347(14) 1 d DG U P F 1
H3S_1 H 0.852607 0.700903 0.229746 0.119 Uiso 0.347(14) 1 calc R U P F 1
C4S_1 C 0.7816(12) 0.7674(11) 0.2425(12) 0.099(3) Uani 0.347(14) 1 d G U P F 1
H4S_1 H 0.747310 0.757842 0.209393 0.119 Uiso 0.347(14) 1 calc R U P F 1
C5S_1 C 0.7698(11) 0.8158(10) 0.2798(14) 0.096(3) Uani 0.347(14) 1 d G U P F 1
H5S_1 H 0.727599 0.838639 0.271641 0.116 Uiso 0.347(14) 1 calc R U P F 1
C6S_1 C 0.8211(14) 0.8301(8) 0.3293(13) 0.098(3) Uani 0.347(14) 1 d G U P F 1
H6S_1 H 0.813186 0.862497 0.354241 0.118 Uiso 0.347(14) 1 calc R U P F 1
C7S_1 C 0.8842(13) 0.7960(9) 0.3415(10) 0.099(3) Uani 0.347(14) 1 d DG U P F 1
H7S_1 H 0.918484 0.805559 0.374595 0.118 Uiso 0.347(14) 1 calc R U P F 1
C1S_2 C 0.9591(9) 0.7270(8) 0.3581(9) 0.113(4) Uani 0.653(14) 1 d D U P F 2
H1SA_2 H 0.970576 0.751089 0.394655 0.170 Uiso 0.653(14) 1 calc R U P F 2
H1SB_2 H 0.947240 0.689631 0.373551 0.170 Uiso 0.653(14) 1 calc R U P F 2
H1SC_2 H 1.002485 0.725175 0.329692 0.170 Uiso 0.653(14) 1 calc R U P F 2
C2S_2 C 0.8912(6) 0.7507(5) 0.3205(6) 0.098(3) Uani 0.653(14) 1 d DG U P F 2
C3S_2 C 0.8647(7) 0.7222(4) 0.2653(6) 0.100(3) Uani 0.653(14) 1 d DG U P F 2
H3S_2 H 0.888174 0.688947 0.251882 0.120 Uiso 0.653(14) 1 calc R U P F 2
C4S_2 C 0.8030(8) 0.7436(5) 0.2300(5) 0.099(3) Uani 0.653(14) 1 d G U P F 2
H4S_2 H 0.785208 0.724569 0.193085 0.119 Uiso 0.653(14) 1 calc R U P F 2
C5S_2 C 0.7678(6) 0.7934(6) 0.2500(7) 0.098(3) Uani 0.653(14) 1 d G U P F 2
H5S_2 H 0.726526 0.807636 0.226466 0.118 Uiso 0.653(14) 1 calc R U P F 2
C6S_2 C 0.7943(7) 0.8218(4) 0.3053(7) 0.097(3) Uani 0.653(14) 1 d G U P F 2
H6S_2 H 0.770811 0.855082 0.318644 0.116 Uiso 0.653(14) 1 calc R U P F 2
C7S_2 C 0.8560(8) 0.8004(5) 0.3405(5) 0.098(3) Uani 0.653(14) 1 d DG U P F 2
H7S_2 H 0.873778 0.819461 0.377442 0.117 Uiso 0.653(14) 1 calc R U P F 2
C1S_3 C 0.7810(16) 0.4371(10) 0.4218(14) 0.183(7) Uani 0.587(14) 1 d D U P G 1
H1SA_3 H 0.821449 0.461003 0.437672 0.274 Uiso 0.587(14) 1 calc R U P G 1
H1SB_3 H 0.778105 0.439776 0.374934 0.274 Uiso 0.587(14) 1 calc R U P G 1
H1SC_3 H 0.733586 0.449173 0.440351 0.274 Uiso 0.587(14) 1 calc R U P G 1
C2S_3 C 0.7969(11) 0.3762(9) 0.4415(9) 0.180(6) Uani 0.587(14) 1 d DG U P G 1
C3S_3 C 0.7461(11) 0.3336(10) 0.4239(11) 0.181(6) Uani 0.587(14) 1 d DG U P G 1
H3S_3 H 0.701913 0.342417 0.400610 0.218 Uiso 0.587(14) 1 calc R U P G 1
C4S_3 C 0.7612(13) 0.2778(9) 0.4412(12) 0.182(6) Uani 0.587(14) 1 d G U P G 1
H4S_3 H 0.727215 0.249242 0.429440 0.218 Uiso 0.587(14) 1 calc R U P G 1
C5S_3 C 0.8272(14) 0.2645(9) 0.4760(11) 0.184(6) Uani 0.587(14) 1 d G U P G 1
H5S_3 H 0.837352 0.227191 0.487582 0.220 Uiso 0.587(14) 1 calc R U P G 1
C6S_3 C 0.8780(11) 0.3072(11) 0.4936(10) 0.183(6) Uani 0.587(14) 1 d G U P G 1
H6S_3 H 0.922188 0.298315 0.516894 0.220 Uiso 0.587(14) 1 calc R U P G 1
C7S_3 C 0.8629(10) 0.3630(10) 0.4763(9) 0.182(6) Uani 0.587(14) 1 d DG U P G 1
H7S_3 H 0.896887 0.391491 0.488065 0.218 Uiso 0.587(14) 1 calc R U P G 1
C1S_4 C 0.8954(19) 0.3238(18) 0.5583(16) 0.188(7) Uani 0.413(14) 1 d D U P G 2
H1SA_4 H 0.923551 0.355820 0.574388 0.282 Uiso 0.413(14) 1 calc R U P G 2
H1SB_4 H 0.866457 0.307532 0.593277 0.282 Uiso 0.413(14) 1 calc R U P G 2
H1SC_4 H 0.930170 0.296072 0.541466 0.282 Uiso 0.413(14) 1 calc R U P G 2
C2S_4 C 0.8415(14) 0.3428(12) 0.5038(13) 0.182(6) Uani 0.413(14) 1 d DG U P G 2
C3S_4 C 0.7945(17) 0.3038(11) 0.4726(16) 0.182(6) Uani 0.413(14) 1 d DG U P G 2
H3S_4 H 0.795991 0.265852 0.484862 0.219 Uiso 0.413(14) 1 calc R U P G 2
C4S_4 C 0.7451(17) 0.3214(16) 0.4231(17) 0.182(6) Uani 0.413(14) 1 d G U P G 2
H4S_4 H 0.713604 0.295204 0.402246 0.218 Uiso 0.413(14) 1 calc R U P G 2
C5S_4 C 0.7428(18) 0.3780(18) 0.4048(15) 0.181(6) Uani 0.413(14) 1 d G U P G 2
H5S_4 H 0.709768 0.389782 0.371698 0.217 Uiso 0.413(14) 1 calc R U P G 2
C6S_4 C 0.790(2) 0.4171(13) 0.4360(18) 0.182(6) Uani 0.413(14) 1 d G U P G 2
H6S_4 H 0.788319 0.455009 0.423765 0.218 Uiso 0.413(14) 1 calc R U P G 2
C7S_4 C 0.8392(17) 0.3995(12) 0.4855(16) 0.181(6) Uani 0.413(14) 1 d DG U P G 2
H7S_4 H 0.870707 0.425658 0.506381 0.217 Uiso 0.413(14) 1 calc R U P G 2
C1S_5 C 1.068(4) 0.420(3) 0.517(4) 0.136(9) Uani 0.158(13) 1 d D U P H -1
H1SA_5 H 1.078871 0.406618 0.473231 0.204 Uiso 0.158(13) 1 calc R U P H -1
H1SB_5 H 1.114701 0.422689 0.541269 0.204 Uiso 0.158(13) 1 calc R U P H -1
H1SC_5 H 1.034218 0.393943 0.537839 0.204 Uiso 0.158(13) 1 calc R U P H -1
C2S_5 C 1.031(3) 0.478(3) 0.513(2) 0.136(8) Uani 0.158(13) 1 d DG U P H -1
C3S_5 C 1.010(4) 0.506(3) 0.570(2) 0.136(8) Uani 0.158(13) 1 d DG U P H -1
H3S_5 H 1.018546 0.489034 0.610129 0.164 Uiso 0.158(13) 1 calc R U P H -1
C4S_5 C 0.976(5) 0.559(3) 0.566(3) 0.136(8) Uani 0.158(13) 1 d G U P H -1
H4S_5 H 0.961758 0.577619 0.604173 0.163 Uiso 0.158(13) 1 calc R U P H -1
C5S_5 C 0.963(4) 0.584(3) 0.505(4) 0.137(8) Uani 0.158(13) 1 d G U P H -1
H5S_5 H 0.939928 0.619568 0.503040 0.164 Uiso 0.158(13) 1 calc R U P H -1
C6S_5 C 0.984(4) 0.556(3) 0.448(3) 0.136(8) Uani 0.158(13) 1 d G U P H -1
H6S_5 H 0.974881 0.572933 0.407863 0.164 Uiso 0.158(13) 1 calc R U P H -1
C7S_5 C 1.018(4) 0.503(3) 0.452(2) 0.136(8) Uani 0.158(13) 1 d DG U P H -1
H7S_5 H 1.031668 0.484348 0.413819 0.164 Uiso 0.158(13) 1 calc R U P H -1
C1S_6 C 0.950(2) 0.5884(15) 0.549(2) 0.138(9) Uani 0.342(13) 1 d D U P H -2
H1SA_6 H 0.960980 0.588518 0.594914 0.207 Uiso 0.342(13) 1 calc R U P H -2
H1SB_6 H 0.971883 0.621576 0.529067 0.207 Uiso 0.342(13) 1 calc R U P H -2
H1SC_6 H 0.896150 0.588191 0.541697 0.207 Uiso 0.342(13) 1 calc R U P H -2
C2S_6 C 0.9850(15) 0.5360(13) 0.5180(15) 0.136(8) Uani 0.342(13) 1 d DG U P H
-2
C3S_6 C 0.9771(19) 0.5263(15) 0.4512(14) 0.136(8) Uani 0.342(13) 1 d DG U P H
-2
H3S_6 H 0.950506 0.552007 0.425142 0.164 Uiso 0.342(13) 1 calc R U P H -2
C4S_6 C 1.009(2) 0.4782(17) 0.4232(14) 0.136(8) Uani 0.342(13) 1 d G U P H -2
H4S_6 H 1.003585 0.471719 0.378476 0.163 Uiso 0.342(13) 1 calc R U P H -2
C5S_6 C 1.049(2) 0.4398(15) 0.4621(17) 0.136(8) Uani 0.342(13) 1 d G U P H -2
H5S_6 H 1.069847 0.407567 0.443381 0.163 Uiso 0.342(13) 1 calc R U P H -2
C6S_6 C 1.056(2) 0.4494(15) 0.5289(17) 0.136(8) Uani 0.342(13) 1 d G U P H -2
H6S_6 H 1.083027 0.423701 0.554954 0.163 Uiso 0.342(13) 1 calc R U P H -2
C7S_6 C 1.0247(19) 0.4975(15) 0.5569(13) 0.136(8) Uani 0.342(13) 1 d DG U P H
-2
H7S_6 H 1.029950 0.503989 0.601621 0.164 Uiso 0.342(13) 1 calc R U P H -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.265(4) . ?
Mo1 N2 2.126(5) . ?
Mo1 N4 2.115(5) . ?
Mo1 N6 2.151(5) . ?
Mo1 N8 2.162(5) . ?
Mo1 N10 1.847(4) . ?
Mo2 N10 1.859(4) . ?
Mo2 N11 2.254(4) . ?
Mo2 N12 2.165(5) . ?
Mo2 N14 2.166(5) . ?
Mo2 N16 2.116(5) . ?
Mo2 N18 2.122(5) . ?
N1 C1 1.380(7) . ?
N1 C5 1.361(7) . ?
N2 N3 1.371(7) . ?
N2 C6 1.326(7) . ?
N3 C8 1.338(8) . ?
N3 B1 1.585(8) . ?
N4 N5 1.367(7) . ?
N4 C9 1.342(8) . ?
N5 C11 1.357(8) . ?
N5 B2 1.567(8) . ?
N6 N7 1.382(7) . ?
N6 C12 1.337(8) . ?
N7 C14 1.343(8) . ?
N7 B2 1.581(8) . ?
N8 N9 1.372(7) . ?
N8 C15 1.337(8) . ?
N9 C17 1.343(8) . ?
N9 B1 1.590(8) . ?
N11 C32 1.359(7) . ?
N11 C36 1.373(7) . ?
N12 N13 1.380(6) . ?
N12 C37 1.339(8) . ?
N13 C39 1.340(8) . ?
N13 B3 1.573(8) . ?
N14 N15 1.370(7) . ?
N14 C40 1.341(8) . ?
N15 C42 1.345(8) . ?
N15 B4 1.603(9) . ?
N16 N17 1.376(7) . ?
N16 C43 1.343(8) . ?
N17 C45 1.338(9) . ?
N17 B4 1.577(8) . ?
N18 N19 1.373(6) . ?
N18 C46 1.346(8) . ?
N19 C48 1.357(8) . ?
N19 B3 1.585(8) . ?
C1 C2 1.396(8) . ?
C1 B1 1.635(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(8) . ?
C5 B2 1.648(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.373(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.371(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.381(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(10) . ?
C17 H17 0.9300 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C18 B2 1.650(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 C20 1.3900 . ?
C21 C24 1.542(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C18A C23A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A B2 1.655(9) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A C20A 1.3900 . ?
C21A C24A 1.550(11) . ?
C20A H20A 0.9300 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C25 B1 1.669(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C31 1.540(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A B1 1.633(9) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A C31A 1.543(11) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32 C33 1.384(8) . ?
C32 B3 1.639(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(8) . ?
C36 B4 1.636(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.393(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.373(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 B4 1.651(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C55 1.540(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C49A B4 1.644(10) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A C55A 1.539(13) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56 C61 1.3900 . ?
C56 C58 1.3900 . ?
C56 B3 1.638(12) . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 C57 1.3900 . ?
C59 C62 1.534(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C56A C61A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A B3 1.661(10) . ?
C61A H61A 0.9300 . ?
C61A C60A 1.3900 . ?
C60A H60A 0.9300 . ?
C60A C59A 1.3900 . ?
C59A C58A 1.3900 . ?
C59A C62A 1.539(11) . ?
C58A H58A 0.9300 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
S1X_7 O1X_7 1.438(8) . ?
S1X_7 O2X_7 1.426(9) . ?
S1X_7 N1X_7 1.578(11) . ?
S1X_7 C1X_7 1.698(14) . ?
S2X_7 O3X_7 1.466(8) . ?
S2X_7 O4X_7 1.472(9) . ?
S2X_7 N1X_7 1.612(10) . ?
S2X_7 C2X_7 1.708(14) . ?
F1X_7 C1X_7 1.340(11) . ?
F2X_7 C1X_7 1.381(12) . ?
F3X_7 C1X_7 1.382(12) . ?
F4X_7 C2X_7 1.420(11) . ?
F5X_7 C2X_7 1.362(12) . ?
F6X_7 C2X_7 1.335(11) . ?
S1X_8 O1X_8 1.467(14) . ?
S1X_8 O2X_8 1.446(14) . ?
S1X_8 N1X_8 1.581(18) . ?
S1X_8 C1X_8 1.647(18) . ?
S2X_8 O3X_8 1.540(14) . ?
S2X_8 O4X_8 1.429(14) . ?
S2X_8 N1X_8 1.584(17) . ?
S2X_8 C2X_8 1.643(17) . ?
F1X_8 C1X_8 1.397(15) . ?
F2X_8 C1X_8 1.372(15) . ?
F3X_8 C1X_8 1.367(15) . ?
F4X_8 C2X_8 1.379(15) . ?
F5X_8 C2X_8 1.415(15) . ?
F6X_8 C2X_8 1.362(15) . ?
C1S_1 H1SA_1 0.9600 . ?
C1S_1 H1SB_1 0.9600 . ?
C1S_1 H1SC_1 0.9600 . ?
C1S_1 C2S_1 1.522(17) . ?
C2S_1 C3S_1 1.3900 . ?
C2S_1 C7S_1 1.3900 . ?
C3S_1 H3S_1 0.9300 . ?
C3S_1 C4S_1 1.3900 . ?
C4S_1 H4S_1 0.9300 . ?
C4S_1 C5S_1 1.3900 . ?
C5S_1 H5S_1 0.9300 . ?
C5S_1 C6S_1 1.3900 . ?
C6S_1 H6S_1 0.9300 . ?
C6S_1 C7S_1 1.3900 . ?
C7S_1 H7S_1 0.9300 . ?
C1S_2 H1SA_2 0.9600 . ?
C1S_2 H1SB_2 0.9600 . ?
C1S_2 H1SC_2 0.9600 . ?
C1S_2 C2S_2 1.520(15) . ?
C2S_2 C3S_2 1.3900 . ?
C2S_2 C7S_2 1.3900 . ?
C3S_2 H3S_2 0.9300 . ?
C3S_2 C4S_2 1.3900 . ?
C4S_2 H4S_2 0.9300 . ?
C4S_2 C5S_2 1.3900 . ?
C5S_2 H5S_2 0.9300 . ?
C5S_2 C6S_2 1.3900 . ?
C6S_2 H6S_2 0.9300 . ?
C6S_2 C7S_2 1.3900 . ?
C7S_2 H7S_2 0.9300 . ?
C1S_3 H1SA_3 0.9600 . ?
C1S_3 H1SB_3 0.9600 . ?
C1S_3 H1SC_3 0.9600 . ?
C1S_3 C2S_3 1.520(17) . ?
C2S_3 C3S_3 1.3900 . ?
C2S_3 C7S_3 1.3900 . ?
C3S_3 H3S_3 0.9300 . ?
C3S_3 C4S_3 1.3900 . ?
C4S_3 H4S_3 0.9300 . ?
C4S_3 C5S_3 1.3900 . ?
C5S_3 H5S_3 0.9300 . ?
C5S_3 C6S_3 1.3900 . ?
C6S_3 H6S_3 0.9300 . ?
C6S_3 C7S_3 1.3900 . ?
C7S_3 H7S_3 0.9300 . ?
C1S_4 H1SA_4 0.9600 . ?
C1S_4 H1SB_4 0.9600 . ?
C1S_4 H1SC_4 0.9600 . ?
C1S_4 C2S_4 1.522(17) . ?
C2S_4 C3S_4 1.3900 . ?
C2S_4 C7S_4 1.3900 . ?
C3S_4 H3S_4 0.9300 . ?
C3S_4 C4S_4 1.3900 . ?
C4S_4 H4S_4 0.9300 . ?
C4S_4 C5S_4 1.3900 . ?
C5S_4 H5S_4 0.9300 . ?
C5S_4 C6S_4 1.3900 . ?
C6S_4 H6S_4 0.9300 . ?
C6S_4 C7S_4 1.3900 . ?
C7S_4 H7S_4 0.9300 . ?
C1S_5 H1SA_5 0.9600 . ?
C1S_5 H1SB_5 0.9600 . ?
C1S_5 H1SC_5 0.9600 . ?
C1S_5 C2S_5 1.519(18) . ?
C2S_5 C3S_5 1.3900 . ?
C2S_5 C7S_5 1.3900 . ?
C3S_5 H3S_5 0.9300 . ?
C3S_5 C4S_5 1.3900 . ?
C4S_5 H4S_5 0.9300 . ?
C4S_5 C5S_5 1.3900 . ?
C5S_5 H5S_5 0.9300 . ?
C5S_5 C6S_5 1.3900 . ?
C6S_5 H6S_5 0.9300 . ?
C6S_5 C7S_5 1.3900 . ?
C7S_5 H7S_5 0.9300 . ?
C1S_6 H1SA_6 0.9600 . ?
C1S_6 H1SB_6 0.9600 . ?
C1S_6 H1SC_6 0.9600 . ?
C1S_6 C2S_6 1.517(18) . ?
C2S_6 C3S_6 1.3900 . ?
C2S_6 C7S_6 1.3900 . ?
C3S_6 H3S_6 0.9300 . ?
C3S_6 C4S_6 1.3900 . ?
C4S_6 H4S_6 0.9300 . ?
C4S_6 C5S_6 1.3900 . ?
C5S_6 H5S_6 0.9300 . ?
C5S_6 C6S_6 1.3900 . ?
C6S_6 H6S_6 0.9300 . ?
C6S_6 C7S_6 1.3900 . ?
C7S_6 H7S_6 0.9300 . ?

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
N2 Mo1 N1 83.70(17) . . ?
N2 Mo1 N6 168.45(18) . . ?
N2 Mo1 N8 86.05(18) . . ?
N4 Mo1 N1 84.09(17) . . ?
N4 Mo1 N2 93.58(19) . . ?
N4 Mo1 N6 84.34(19) . . ?
N4 Mo1 N8 167.64(18) . . ?
N6 Mo1 N1 84.79(17) . . ?
N6 Mo1 N8 93.56(18) . . ?
N8 Mo1 N1 83.58(17) . . ?
N10 Mo1 N1 178.94(19) . . ?
N10 Mo1 N2 95.36(19) . . ?
N10 Mo1 N4 95.50(19) . . ?
N10 Mo1 N6 96.14(19) . . ?
N10 Mo1 N8 96.84(19) . . ?
N10 Mo2 N11 176.09(18) . . ?
N10 Mo2 N12 96.34(19) . . ?
N10 Mo2 N14 91.86(19) . . ?
N10 Mo2 N16 95.60(19) . . ?
N10 Mo2 N18 98.75(19) . . ?
N12 Mo2 N11 83.80(17) . . ?
N12 Mo2 N14 94.64(18) . . ?
N14 Mo2 N11 84.23(17) . . ?
N16 Mo2 N11 84.32(17) . . ?
N16 Mo2 N12 168.04(17) . . ?
N16 Mo2 N14 85.55(19) . . ?
N16 Mo2 N18 92.60(19) . . ?
N18 Mo2 N11 85.16(17) . . ?
N18 Mo2 N12 85.01(18) . . ?
N18 Mo2 N14 169.36(18) . . ?
C1 N1 Mo1 118.6(3) . . ?
C5 N1 Mo1 118.6(4) . . ?
C5 N1 C1 121.2(5) . . ?
N3 N2 Mo1 119.7(3) . . ?
C6 N2 Mo1 133.6(5) . . ?
C6 N2 N3 106.6(5) . . ?
N2 N3 B1 123.4(5) . . ?
C8 N3 N2 108.4(5) . . ?
C8 N3 B1 128.2(5) . . ?
N5 N4 Mo1 120.1(4) . . ?
C9 N4 Mo1 132.5(4) . . ?
C9 N4 N5 107.3(5) . . ?
N4 N5 B2 123.1(5) . . ?
C11 N5 N4 107.8(5) . . ?
C11 N5 B2 129.0(5) . . ?
N7 N6 Mo1 122.0(4) . . ?
C12 N6 Mo1 131.0(4) . . ?
C12 N6 N7 106.7(5) . . ?
N6 N7 B2 119.2(4) . . ?
C14 N7 N6 107.9(5) . . ?
C14 N7 B2 132.5(5) . . ?
N9 N8 Mo1 121.8(4) . . ?
C15 N8 Mo1 131.4(4) . . ?
C15 N8 N9 106.5(5) . . ?
N8 N9 B1 120.0(5) . . ?
C17 N9 N8 108.6(5) . . ?
C17 N9 B1 130.6(5) . . ?
Mo1 N10 Mo2 178.0(3) . . ?
C32 N11 Mo2 119.1(4) . . ?
C32 N11 C36 121.3(5) . . ?
C36 N11 Mo2 118.4(4) . . ?
N13 N12 Mo2 121.4(4) . . ?
C37 N12 Mo2 130.3(4) . . ?
C37 N12 N13 106.9(5) . . ?
N12 N13 B3 119.5(5) . . ?
C39 N13 N12 107.8(5) . . ?
C39 N13 B3 131.5(5) . . ?
N15 N14 Mo2 122.4(4) . . ?
C40 N14 Mo2 129.2(4) . . ?
C40 N14 N15 108.1(5) . . ?
N14 N15 B4 118.6(5) . . ?
C42 N15 N14 107.9(6) . . ?
C42 N15 B4 132.8(6) . . ?
N17 N16 Mo2 119.2(4) . . ?
C43 N16 Mo2 134.2(4) . . ?
C43 N16 N17 106.5(5) . . ?
N16 N17 B4 123.6(5) . . ?
C45 N17 N16 108.9(5) . . ?
C45 N17 B4 127.5(6) . . ?
N19 N18 Mo2 119.4(4) . . ?
C46 N18 Mo2 133.8(4) . . ?
C46 N18 N19 106.9(5) . . ?
N18 N19 B3 123.0(5) . . ?
C48 N19 N18 108.2(5) . . ?
C48 N19 B3 128.7(5) . . ?
N1 C1 C2 118.6(5) . . ?
N1 C1 B1 119.7(5) . . ?
C2 C1 B1 121.3(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 119.0(5) . . ?
N1 C5 B2 119.6(5) . . ?
C4 C5 B2 121.1(5) . . ?
N2 C6 H6 124.8 . . ?
N2 C6 C7 110.4(6) . . ?
C7 C6 H6 124.8 . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 105.9(6) . . ?
C8 C7 H7 127.0 . . ?
N3 C8 C7 108.7(6) . . ?
N3 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
N4 C9 H9 125.0 . . ?
N4 C9 C10 110.0(6) . . ?
C10 C9 H9 125.0 . . ?
C9 C10 H10 127.2 . . ?
C11 C10 C9 105.6(6) . . ?
C11 C10 H10 127.2 . . ?
N5 C11 C10 109.2(6) . . ?
N5 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
N6 C12 H12 124.5 . . ?
N6 C12 C13 111.0(6) . . ?
C13 C12 H12 124.5 . . ?
C12 C13 H13 127.6 . . ?
C12 C13 C14 104.7(6) . . ?
C14 C13 H13 127.6 . . ?
N7 C14 C13 109.6(6) . . ?
N7 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
N8 C15 H15 124.5 . . ?
N8 C15 C16 110.9(6) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.8 . . ?
C17 C16 C15 104.5(6) . . ?
C17 C16 H16 127.8 . . ?
N9 C17 C16 109.4(6) . . ?
N9 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
C23 C18 C19 120.0 . . ?
C23 C18 B2 118.1(13) . . ?
C19 C18 B2 121.9(13) . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 C24 123.2(14) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 116.8(14) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C23A C18A C19A 120.0 . . ?
C23A C18A B2 123.1(11) . . ?
C19A C18A B2 116.9(11) . . ?
C18A C23A H23A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A C24A 117.2(12) . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A C24A 122.5(12) . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C30 C25 C26 120.0 . . ?
C30 C25 B1 122.6(15) . . ?
C26 C25 B1 117.4(15) . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C31 116.9(11) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C31 123.1(11) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C30A C25A C26A 120.0 . . ?
C30A C25A B1 115.5(12) . . ?
C26A C25A B1 124.4(13) . . ?
C25A C30A H30A 120.0 . . ?
C25A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A C31A 121.4(9) . . ?
C27A C28A C31A 118.6(9) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N11 C32 C33 119.3(5) . . ?
N11 C32 B3 119.5(4) . . ?
C33 C32 B3 120.7(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
N11 C36 C35 119.0(6) . . ?
N11 C36 B4 119.7(5) . . ?
C35 C36 B4 121.2(5) . . ?
N12 C37 H37 124.9 . . ?
N12 C37 C38 110.3(6) . . ?
C38 C37 H37 124.9 . . ?
C37 C38 H38 127.7 . . ?
C39 C38 C37 104.6(6) . . ?
C39 C38 H38 127.7 . . ?
N13 C39 C38 110.3(6) . . ?
N13 C39 H39 124.8 . . ?
C38 C39 H39 124.8 . . ?
N14 C40 H40 125.8 . . ?
N14 C40 C41 108.4(7) . . ?
C41 C40 H40 125.8 . . ?
C40 C41 H41 126.9 . . ?
C42 C41 C40 106.2(6) . . ?
C42 C41 H41 126.9 . . ?
N15 C42 C41 109.4(6) . . ?
N15 C42 H42 125.3 . . ?
C41 C42 H42 125.3 . . ?
N16 C43 H43 124.8 . . ?
N16 C43 C44 110.4(6) . . ?
C44 C43 H43 124.8 . . ?
C43 C44 H44 127.3 . . ?
C43 C44 C45 105.4(6) . . ?
C45 C44 H44 127.3 . . ?
N17 C45 C44 108.8(6) . . ?
N17 C45 H45 125.6 . . ?
C44 C45 H45 125.6 . . ?
N18 C46 H46 124.9 . . ?
N18 C46 C47 110.2(6) . . ?
C47 C46 H46 124.9 . . ?
C46 C47 H47 127.3 . . ?
C48 C47 C46 105.4(6) . . ?
C48 C47 H47 127.3 . . ?
N19 C48 C47 109.3(6) . . ?
N19 C48 H48 125.4 . . ?
C47 C48 H48 125.4 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B4 112.8(8) . . ?
C54 C49 B4 127.2(8) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C55 119.4(10) . . ?
C53 C52 C55 120.4(10) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A B4 121.4(9) . . ?
C54A C49A B4 118.6(9) . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C55A 120.0(12) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A C55A 119.8(12) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C61 C56 C58 120.0 . . ?
C61 C56 B3 122.7(14) . . ?
C58 C56 B3 117.3(14) . . ?
C56 C61 H61 120.0 . . ?
C56 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 C62 121.1(12) . . ?
C57 C59 C60 120.0 . . ?
C57 C59 C62 118.9(12) . . ?
C59 C57 H57 120.0 . . ?
C58 C57 C59 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C58 H58 120.0 . . ?
C57 C58 C56 120.0 . . ?
C57 C58 H58 120.0 . . ?
C61A C56A C57A 120.0 . . ?
C61A C56A B3 121.5(10) . . ?
C57A C56A B3 117.9(10) . . ?
C56A C61A H61A 120.0 . . ?
C60A C61A C56A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A C62A 119.7(9) . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A C62A 120.3(9) . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59A C62A H62D 109.5 . . ?
C59A C62A H62E 109.5 . . ?
C59A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
N3 B1 N9 106.6(4) . . ?
N3 B1 C1 109.3(5) . . ?
N3 B1 C25 105.8(12) . . ?
N3 B1 C25A 106.2(10) . . ?
N9 B1 C1 103.4(5) . . ?
N9 B1 C25 113.3(11) . . ?
N9 B1 C25A 111.7(10) . . ?
C1 B1 C25 117.9(10) . . ?
C25A B1 C1 119.1(9) . . ?
N5 B2 N7 106.2(4) . . ?
N5 B2 C5 109.8(5) . . ?
N5 B2 C18 104.7(9) . . ?
N5 B2 C18A 107.7(7) . . ?
N7 B2 C5 104.1(4) . . ?
N7 B2 C18 115.4(9) . . ?
N7 B2 C18A 113.4(8) . . ?
C5 B2 C18A 115.3(8) . . ?
C18 B2 C5 116.2(9) . . ?
N13 B3 N19 106.9(4) . . ?
N13 B3 C32 103.0(4) . . ?
N13 B3 C56 115.3(11) . . ?
N13 B3 C56A 114.8(9) . . ?
N19 B3 C32 110.6(5) . . ?
N19 B3 C56 100.7(7) . . ?
N19 B3 C56A 108.7(8) . . ?
C32 B3 C56A 112.6(8) . . ?
C56 B3 C32 119.8(10) . . ?
N15 B4 C36 103.5(5) . . ?
N15 B4 C49 112.7(6) . . ?
N15 B4 C49A 118.0(7) . . ?
N17 B4 N15 105.6(5) . . ?
N17 B4 C36 110.7(5) . . ?
N17 B4 C49 109.9(6) . . ?
N17 B4 C49A 103.9(7) . . ?
C36 B4 C49 113.9(6) . . ?
C36 B4 C49A 114.8(7) . . ?
O1X_7 S1X_7 N1X_7 105.9(6) . . ?
O1X_7 S1X_7 C1X_7 107.9(6) . . ?
O2X_7 S1X_7 O1X_7 117.8(6) . . ?
O2X_7 S1X_7 N1X_7 116.9(6) . . ?
O2X_7 S1X_7 C1X_7 106.5(6) . . ?
N1X_7 S1X_7 C1X_7 100.1(6) . . ?
O3X_7 S2X_7 O4X_7 124.5(6) . . ?
O3X_7 S2X_7 N1X_7 109.8(6) . . ?
O3X_7 S2X_7 C2X_7 103.9(6) . . ?
O4X_7 S2X_7 N1X_7 112.4(6) . . ?
O4X_7 S2X_7 C2X_7 105.1(6) . . ?
N1X_7 S2X_7 C2X_7 96.7(6) . . ?
S1X_7 N1X_7 S2X_7 127.0(7) . . ?
F1X_7 C1X_7 S1X_7 118.8(9) . . ?
F1X_7 C1X_7 F2X_7 98.2(10) . . ?
F1X_7 C1X_7 F3X_7 103.9(10) . . ?
F2X_7 C1X_7 S1X_7 116.1(10) . . ?
F2X_7 C1X_7 F3X_7 102.3(11) . . ?
F3X_7 C1X_7 S1X_7 115.0(9) . . ?
F4X_7 C2X_7 S2X_7 110.0(9) . . ?
F5X_7 C2X_7 S2X_7 112.2(9) . . ?
F5X_7 C2X_7 F4X_7 103.0(11) . . ?
F6X_7 C2X_7 S2X_7 114.0(10) . . ?
F6X_7 C2X_7 F4X_7 110.5(10) . . ?
F6X_7 C2X_7 F5X_7 106.7(10) . . ?
O1X_8 S1X_8 N1X_8 100.4(15) . . ?
O1X_8 S1X_8 C1X_8 107.9(15) . . ?
O2X_8 S1X_8 O1X_8 119.5(19) . . ?
O2X_8 S1X_8 N1X_8 108.1(16) . . ?
O2X_8 S1X_8 C1X_8 111.8(15) . . ?
N1X_8 S1X_8 C1X_8 108.2(14) . . ?
O3X_8 S2X_8 N1X_8 85.6(14) . . ?
O3X_8 S2X_8 C2X_8 99.7(14) . . ?
O4X_8 S2X_8 O3X_8 104.8(16) . . ?
O4X_8 S2X_8 N1X_8 120.4(16) . . ?
O4X_8 S2X_8 C2X_8 114.9(15) . . ?
N1X_8 S2X_8 C2X_8 120.8(12) . . ?
S2X_8 N1X_8 S1X_8 110.6(15) . . ?
F1X_8 C1X_8 S1X_8 124.9(18) . . ?
F2X_8 C1X_8 S1X_8 107.4(16) . . ?
F2X_8 C1X_8 F1X_8 98.7(18) . . ?
F3X_8 C1X_8 S1X_8 113.5(17) . . ?
F3X_8 C1X_8 F1X_8 103.9(18) . . ?
F3X_8 C1X_8 F2X_8 106.3(19) . . ?
F4X_8 C2X_8 S2X_8 118.5(16) . . ?
F4X_8 C2X_8 F5X_8 101.2(18) . . ?
F5X_8 C2X_8 S2X_8 105.8(16) . . ?
F6X_8 C2X_8 S2X_8 124.2(18) . . ?
F6X_8 C2X_8 F4X_8 103.7(17) . . ?
F6X_8 C2X_8 F5X_8 99.4(17) . . ?
H1SA_1 C1S_1 H1SB_1 109.5 . . ?
H1SA_1 C1S_1 H1SC_1 109.5 . . ?
H1SB_1 C1S_1 H1SC_1 109.5 . . ?
C2S_1 C1S_1 H1SA_1 109.5 . . ?
C2S_1 C1S_1 H1SB_1 109.5 . . ?
C2S_1 C1S_1 H1SC_1 109.5 . . ?
C3S_1 C2S_1 C1S_1 120.3(8) . . ?
C3S_1 C2S_1 C7S_1 120.0 . . ?
C7S_1 C2S_1 C1S_1 119.7(8) . . ?
C2S_1 C3S_1 H3S_1 120.0 . . ?
C4S_1 C3S_1 C2S_1 120.0 . . ?
C4S_1 C3S_1 H3S_1 120.0 . . ?
C3S_1 C4S_1 H4S_1 120.0 . . ?
C3S_1 C4S_1 C5S_1 120.0 . . ?
C5S_1 C4S_1 H4S_1 120.0 . . ?
C4S_1 C5S_1 H5S_1 120.0 . . ?
C6S_1 C5S_1 C4S_1 120.0 . . ?
C6S_1 C5S_1 H5S_1 120.0 . . ?
C5S_1 C6S_1 H6S_1 120.0 . . ?
C7S_1 C6S_1 C5S_1 120.0 . . ?
C7S_1 C6S_1 H6S_1 120.0 . . ?
C2S_1 C7S_1 H7S_1 120.0 . . ?
C6S_1 C7S_1 C2S_1 120.0 . . ?
C6S_1 C7S_1 H7S_1 120.0 . . ?
H1SA_2 C1S_2 H1SB_2 109.5 . . ?
H1SA_2 C1S_2 H1SC_2 109.5 . . ?
H1SB_2 C1S_2 H1SC_2 109.5 . . ?
C2S_2 C1S_2 H1SA_2 109.5 . . ?
C2S_2 C1S_2 H1SB_2 109.5 . . ?
C2S_2 C1S_2 H1SC_2 109.5 . . ?
C3S_2 C2S_2 C1S_2 119.3(7) . . ?
C3S_2 C2S_2 C7S_2 120.0 . . ?
C7S_2 C2S_2 C1S_2 120.7(7) . . ?
C2S_2 C3S_2 H3S_2 120.0 . . ?
C4S_2 C3S_2 C2S_2 120.0 . . ?
C4S_2 C3S_2 H3S_2 120.0 . . ?
C3S_2 C4S_2 H4S_2 120.0 . . ?
C5S_2 C4S_2 C3S_2 120.0 . . ?
C5S_2 C4S_2 H4S_2 120.0 . . ?
C4S_2 C5S_2 H5S_2 120.0 . . ?
C4S_2 C5S_2 C6S_2 120.0 . . ?
C6S_2 C5S_2 H5S_2 120.0 . . ?
C5S_2 C6S_2 H6S_2 120.0 . . ?
C7S_2 C6S_2 C5S_2 120.0 . . ?
C7S_2 C6S_2 H6S_2 120.0 . . ?
C2S_2 C7S_2 H7S_2 120.0 . . ?
C6S_2 C7S_2 C2S_2 120.0 . . ?
C6S_2 C7S_2 H7S_2 120.0 . . ?
H1SA_3 C1S_3 H1SB_3 109.5 . . ?
H1SA_3 C1S_3 H1SC_3 109.5 . . ?
H1SB_3 C1S_3 H1SC_3 109.5 . . ?
C2S_3 C1S_3 H1SA_3 109.5 . . ?
C2S_3 C1S_3 H1SB_3 109.5 . . ?
C2S_3 C1S_3 H1SC_3 109.5 . . ?
C3S_3 C2S_3 C1S_3 120.1(8) . . ?
C3S_3 C2S_3 C7S_3 120.0 . . ?
C7S_3 C2S_3 C1S_3 119.9(8) . . ?
C2S_3 C3S_3 H3S_3 120.0 . . ?
C4S_3 C3S_3 C2S_3 120.0 . . ?
C4S_3 C3S_3 H3S_3 120.0 . . ?
C3S_3 C4S_3 H4S_3 120.0 . . ?
C3S_3 C4S_3 C5S_3 120.0 . . ?
C5S_3 C4S_3 H4S_3 120.0 . . ?
C4S_3 C5S_3 H5S_3 120.0 . . ?
C6S_3 C5S_3 C4S_3 120.0 . . ?
C6S_3 C5S_3 H5S_3 120.0 . . ?
C5S_3 C6S_3 H6S_3 120.0 . . ?
C5S_3 C6S_3 C7S_3 120.0 . . ?
C7S_3 C6S_3 H6S_3 120.0 . . ?
C2S_3 C7S_3 H7S_3 120.0 . . ?
C6S_3 C7S_3 C2S_3 120.0 . . ?
C6S_3 C7S_3 H7S_3 120.0 . . ?
H1SA_4 C1S_4 H1SB_4 109.5 . . ?
H1SA_4 C1S_4 H1SC_4 109.5 . . ?
H1SB_4 C1S_4 H1SC_4 109.5 . . ?
C2S_4 C1S_4 H1SA_4 109.5 . . ?
C2S_4 C1S_4 H1SB_4 109.5 . . ?
C2S_4 C1S_4 H1SC_4 109.5 . . ?
C3S_4 C2S_4 C1S_4 120.2(8) . . ?
C3S_4 C2S_4 C7S_4 120.0 . . ?
C7S_4 C2S_4 C1S_4 119.8(8) . . ?
C2S_4 C3S_4 H3S_4 120.0 . . ?
C2S_4 C3S_4 C4S_4 120.0 . . ?
C4S_4 C3S_4 H3S_4 120.0 . . ?
C3S_4 C4S_4 H4S_4 120.0 . . ?
C5S_4 C4S_4 C3S_4 120.0 . . ?
C5S_4 C4S_4 H4S_4 120.0 . . ?
C4S_4 C5S_4 H5S_4 120.0 . . ?
C6S_4 C5S_4 C4S_4 120.0 . . ?
C6S_4 C5S_4 H5S_4 120.0 . . ?
C5S_4 C6S_4 H6S_4 120.0 . . ?
C7S_4 C6S_4 C5S_4 120.0 . . ?
C7S_4 C6S_4 H6S_4 120.0 . . ?
C2S_4 C7S_4 H7S_4 120.0 . . ?
C6S_4 C7S_4 C2S_4 120.0 . . ?
C6S_4 C7S_4 H7S_4 120.0 . . ?
H1SA_5 C1S_5 H1SB_5 109.5 . . ?
H1SA_5 C1S_5 H1SC_5 109.5 . . ?
H1SB_5 C1S_5 H1SC_5 109.5 . . ?
C2S_5 C1S_5 H1SA_5 109.5 . . ?
C2S_5 C1S_5 H1SB_5 109.5 . . ?
C2S_5 C1S_5 H1SC_5 109.5 . . ?
C3S_5 C2S_5 C1S_5 119.9(8) . . ?
C3S_5 C2S_5 C7S_5 120.0 . . ?
C7S_5 C2S_5 C1S_5 120.1(8) . . ?
C2S_5 C3S_5 H3S_5 120.0 . . ?
C4S_5 C3S_5 C2S_5 120.0 . . ?
C4S_5 C3S_5 H3S_5 120.0 . . ?
C3S_5 C4S_5 H4S_5 120.0 . . ?
C3S_5 C4S_5 C5S_5 120.0 . . ?
C5S_5 C4S_5 H4S_5 120.0 . . ?
C4S_5 C5S_5 H5S_5 120.0 . . ?
C4S_5 C5S_5 C6S_5 120.0 . . ?
C6S_5 C5S_5 H5S_5 120.0 . . ?
C5S_5 C6S_5 H6S_5 120.0 . . ?
C5S_5 C6S_5 C7S_5 120.0 . . ?
C7S_5 C6S_5 H6S_5 120.0 . . ?
C2S_5 C7S_5 H7S_5 120.0 . . ?
C6S_5 C7S_5 C2S_5 120.0 . . ?
C6S_5 C7S_5 H7S_5 120.0 . . ?
H1SA_6 C1S_6 H1SB_6 109.5 . . ?
H1SA_6 C1S_6 H1SC_6 109.5 . . ?
H1SB_6 C1S_6 H1SC_6 109.5 . . ?
C2S_6 C1S_6 H1SA_6 109.5 . . ?
C2S_6 C1S_6 H1SB_6 109.5 . . ?
C2S_6 C1S_6 H1SC_6 109.5 . . ?
C3S_6 C2S_6 C1S_6 120.2(8) . . ?
C3S_6 C2S_6 C7S_6 120.0 . . ?
C7S_6 C2S_6 C1S_6 119.8(8) . . ?
C2S_6 C3S_6 H3S_6 120.0 . . ?
C4S_6 C3S_6 C2S_6 120.0 . . ?
C4S_6 C3S_6 H3S_6 120.0 . . ?
C3S_6 C4S_6 H4S_6 120.0 . . ?
C5S_6 C4S_6 C3S_6 120.0 . . ?
C5S_6 C4S_6 H4S_6 120.0 . . ?
C4S_6 C5S_6 H5S_6 120.0 . . ?
C6S_6 C5S_6 C4S_6 120.0 . . ?
C6S_6 C5S_6 H5S_6 120.0 . . ?
C5S_6 C6S_6 H6S_6 120.0 . . ?
C7S_6 C6S_6 C5S_6 120.0 . . ?
C7S_6 C6S_6 H6S_6 120.0 . . ?
C2S_6 C7S_6 H7S_6 120.0 . . ?
C6S_6 C7S_6 C2S_6 120.0 . . ?
C6S_6 C7S_6 H7S_6 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C1 C2 161.8(4) . . . . ?
Mo1 N1 C1 B1 -11.3(6) . . . . ?
Mo1 N1 C5 C4 -161.7(4) . . . . ?
Mo1 N1 C5 B2 12.0(6) . . . . ?
Mo1 N2 N3 C8 -177.9(4) . . . . ?
Mo1 N2 N3 B1 2.9(7) . . . . ?
Mo1 N2 C6 C7 177.9(4) . . . . ?
Mo1 N4 N5 C11 176.7(4) . . . . ?
Mo1 N4 N5 B2 -1.4(7) . . . . ?
Mo1 N4 C9 C10 -176.9(5) . . . . ?
Mo1 N6 N7 C14 173.1(4) . . . . ?
Mo1 N6 N7 B2 -1.0(6) . . . . ?
Mo1 N6 C12 C13 -173.1(4) . . . . ?
Mo1 N8 N9 C17 -173.0(4) . . . . ?
Mo1 N8 N9 B1 -1.9(6) . . . . ?
Mo1 N8 C15 C16 172.6(4) . . . . ?
Mo2 N11 C32 C33 -163.1(4) . . . . ?
Mo2 N11 C32 B3 9.0(7) . . . . ?
Mo2 N11 C36 C35 162.4(4) . . . . ?
Mo2 N11 C36 B4 -13.2(7) . . . . ?
Mo2 N12 N13 C39 165.5(4) . . . . ?
Mo2 N12 N13 B3 -3.6(6) . . . . ?
Mo2 N12 C37 C38 -164.9(4) . . . . ?
Mo2 N14 N15 C42 -173.0(4) . . . . ?
Mo2 N14 N15 B4 -1.1(7) . . . . ?
Mo2 N14 C40 C41 172.7(4) . . . . ?
Mo2 N16 N17 C45 -177.9(4) . . . . ?
Mo2 N16 N17 B4 4.5(7) . . . . ?
Mo2 N16 C43 C44 177.6(5) . . . . ?
Mo2 N18 N19 C48 179.0(4) . . . . ?
Mo2 N18 N19 B3 -3.7(7) . . . . ?
Mo2 N18 C46 C47 -177.9(5) . . . . ?
N1 C1 C2 C3 1.8(9) . . . . ?
N1 C1 B1 N3 -46.2(7) . . . . ?
N1 C1 B1 N9 67.1(6) . . . . ?
N1 C1 B1 C25 -167.0(13) . . . . ?
N1 C1 B1 C25A -168.3(12) . . . . ?
N1 C5 B2 N5 45.6(7) . . . . ?
N1 C5 B2 N7 -67.8(6) . . . . ?
N1 C5 B2 C18 164.1(10) . . . . ?
N1 C5 B2 C18A 167.4(8) . . . . ?
N2 N3 C8 C7 -0.6(7) . . . . ?
N2 N3 B1 N9 -57.2(7) . . . . ?
N2 N3 B1 C1 54.0(7) . . . . ?
N2 N3 B1 C25 -178.2(10) . . . . ?
N2 N3 B1 C25A -176.5(9) . . . . ?
N2 C6 C7 C8 0.0(8) . . . . ?
N3 N2 C6 C7 -0.3(7) . . . . ?
N4 N5 C11 C10 1.0(8) . . . . ?
N4 N5 B2 N7 57.5(7) . . . . ?
N4 N5 B2 C5 -54.4(7) . . . . ?
N4 N5 B2 C18 -179.9(10) . . . . ?
N4 N5 B2 C18A 179.3(8) . . . . ?
N4 C9 C10 C11 0.8(9) . . . . ?
N5 N4 C9 C10 -0.2(8) . . . . ?
N6 N7 C14 C13 2.0(7) . . . . ?
N6 N7 B2 N5 -54.4(6) . . . . ?
N6 N7 B2 C5 61.4(6) . . . . ?
N6 N7 B2 C18 -170.0(10) . . . . ?
N6 N7 B2 C18A -172.5(8) . . . . ?
N6 C12 C13 C14 -0.4(8) . . . . ?
N7 N6 C12 C13 1.6(7) . . . . ?
N8 N9 C17 C16 -1.6(7) . . . . ?
N8 N9 B1 N3 55.2(6) . . . . ?
N8 N9 B1 C1 -60.0(6) . . . . ?
N8 N9 B1 C25 171.2(12) . . . . ?
N8 N9 B1 C25A 170.8(10) . . . . ?
N8 C15 C16 C17 0.8(7) . . . . ?
N9 N8 C15 C16 -1.8(7) . . . . ?
N11 C32 C33 C34 -1.3(9) . . . . ?
N11 C32 B3 N13 -66.8(6) . . . . ?
N11 C32 B3 N19 47.1(7) . . . . ?
N11 C32 B3 C56 163.5(10) . . . . ?
N11 C32 B3 C56A 169.0(9) . . . . ?
N11 C36 B4 N15 69.0(6) . . . . ?
N11 C36 B4 N17 -43.8(7) . . . . ?
N11 C36 B4 C49 -168.3(7) . . . . ?
N11 C36 B4 C49A -161.0(7) . . . . ?
N12 N13 C39 C38 2.4(7) . . . . ?
N12 N13 B3 N19 -52.8(6) . . . . ?
N12 N13 B3 C32 63.8(6) . . . . ?
N12 N13 B3 C56 -163.8(8) . . . . ?
N12 N13 B3 C56A -173.4(8) . . . . ?
N12 C37 C38 C39 -0.1(7) . . . . ?
N13 N12 C37 C38 1.6(6) . . . . ?
N14 N15 C42 C41 -1.1(7) . . . . ?
N14 N15 B4 N17 55.9(7) . . . . ?
N14 N15 B4 C36 -60.5(6) . . . . ?
N14 N15 B4 C49 175.9(6) . . . . ?
N14 N15 B4 C49A 171.4(7) . . . . ?
N14 C40 C41 C42 0.5(7) . . . . ?
N15 N14 C40 C41 -1.1(7) . . . . ?
N16 N17 C45 C44 -0.5(8) . . . . ?
N16 N17 B4 N15 -59.9(7) . . . . ?
N16 N17 B4 C36 51.5(8) . . . . ?
N16 N17 B4 C49 178.3(6) . . . . ?
N16 N17 B4 C49A 175.3(7) . . . . ?
N16 C43 C44 C45 0.3(8) . . . . ?
N17 N16 C43 C44 -0.6(7) . . . . ?
N18 N19 C48 C47 -0.9(8) . . . . ?
N18 N19 B3 N13 58.9(7) . . . . ?
N18 N19 B3 C32 -52.5(7) . . . . ?
N18 N19 B3 C56 179.7(11) . . . . ?
N18 N19 B3 C56A -176.7(9) . . . . ?
N18 C46 C47 C48 -1.5(9) . . . . ?
N19 N18 C46 C47 1.0(8) . . . . ?
C1 N1 C5 C4 3.6(8) . . . . ?
C1 N1 C5 B2 177.3(5) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C1 B1 N3 140.9(5) . . . . ?
C2 C1 B1 N9 -105.9(6) . . . . ?
C2 C1 B1 C25 20.1(15) . . . . ?
C2 C1 B1 C25A 18.7(13) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 -1.9(9) . . . . ?
C3 C4 C5 B2 -175.6(5) . . . . ?
C4 C5 B2 N5 -140.8(5) . . . . ?
C4 C5 B2 N7 105.9(6) . . . . ?
C4 C5 B2 C18 -22.2(12) . . . . ?
C4 C5 B2 C18A -19.0(10) . . . . ?
C5 N1 C1 C2 -3.5(8) . . . . ?
C5 N1 C1 B1 -176.6(5) . . . . ?
C6 N2 N3 C8 0.6(6) . . . . ?
C6 N2 N3 B1 -178.6(5) . . . . ?
C6 C7 C8 N3 0.4(8) . . . . ?
C8 N3 B1 N9 123.8(6) . . . . ?
C8 N3 B1 C1 -125.0(6) . . . . ?
C8 N3 B1 C25 2.8(12) . . . . ?
C8 N3 B1 C25A 4.5(11) . . . . ?
C9 N4 N5 C11 -0.5(7) . . . . ?
C9 N4 N5 B2 -178.6(6) . . . . ?
C9 C10 C11 N5 -1.1(9) . . . . ?
C11 N5 B2 N7 -120.2(7) . . . . ?
C11 N5 B2 C5 127.9(7) . . . . ?
C11 N5 B2 C18 2.4(12) . . . . ?
C11 N5 B2 C18A 1.6(11) . . . . ?
C12 N6 N7 C14 -2.2(6) . . . . ?
C12 N6 N7 B2 -176.3(5) . . . . ?
C12 C13 C14 N7 -1.0(7) . . . . ?
C14 N7 B2 N5 133.2(6) . . . . ?
C14 N7 B2 C5 -110.9(6) . . . . ?
C14 N7 B2 C18 17.6(12) . . . . ?
C14 N7 B2 C18A 15.1(11) . . . . ?
C15 N8 N9 C17 2.1(6) . . . . ?
C15 N8 N9 B1 173.2(5) . . . . ?
C15 C16 C17 N9 0.5(7) . . . . ?
C17 N9 B1 N3 -135.9(6) . . . . ?
C17 N9 B1 C1 108.9(6) . . . . ?
C17 N9 B1 C25 -19.9(14) . . . . ?
C17 N9 B1 C25A -20.3(13) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C18 B2 N5 -86.5(13) . . . . ?
C23 C18 B2 N7 30.0(16) . . . . ?
C23 C18 B2 C5 152.3(11) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 C22 C21 C24 -178.4(16) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C18 B2 N5 94.8(10) . . . . ?
C19 C18 B2 N7 -148.8(9) . . . . ?
C19 C18 B2 C5 -26.5(13) . . . . ?
C18A C23A C22A C21A 0.0 . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C23A C18A B2 N5 -94.9(11) . . . . ?
C23A C18A B2 N7 22.3(13) . . . . ?
C23A C18A B2 C5 142.2(10) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C23A C22A C21A C24A 174.3(10) . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C19A C18A B2 N5 86.1(8) . . . . ?
C19A C18A B2 N7 -156.7(7) . . . . ?
C19A C18A B2 C5 -36.8(10) . . . . ?
C24 C21 C20 C19 178.5(15) . . . . ?
C24A C21A C20A C19A -173.9(11) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 B1 N3 82.4(15) . . . . ?
C30 C25 B1 N9 -34.1(19) . . . . ?
C30 C25 B1 C1 -155.1(11) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C29 C28 C31 -178.2(18) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 B1 N3 -95.3(12) . . . . ?
C26 C25 B1 N9 148.2(9) . . . . ?
C26 C25 B1 C1 27.2(17) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C30A C25A B1 N3 79.2(11) . . . . ?
C30A C25A B1 N9 -36.7(14) . . . . ?
C30A C25A B1 C1 -157.2(8) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C30A C29A C28A C31A -179.2(15) . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C25A B1 N3 -96.9(12) . . . . ?
C26A C25A B1 N9 147.3(10) . . . . ?
C26A C25A B1 C1 26.8(17) . . . . ?
C31 C28 C27 C26 178.0(19) . . . . ?
C31A C28A C27A C26A 179.2(15) . . . . ?
C32 N11 C36 C35 -5.2(8) . . . . ?
C32 N11 C36 B4 179.2(5) . . . . ?
C32 C33 C34 C35 -1.1(9) . . . . ?
C33 C32 B3 N13 105.2(6) . . . . ?
C33 C32 B3 N19 -140.9(5) . . . . ?
C33 C32 B3 C56 -24.4(12) . . . . ?
C33 C32 B3 C56A -19.0(11) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C34 C35 C36 N11 2.8(9) . . . . ?
C34 C35 C36 B4 178.3(6) . . . . ?
C35 C36 B4 N15 -106.6(6) . . . . ?
C35 C36 B4 N17 140.7(6) . . . . ?
C35 C36 B4 C49 16.2(9) . . . . ?
C35 C36 B4 C49A 23.5(10) . . . . ?
C36 N11 C32 C33 4.5(8) . . . . ?
C36 N11 C32 B3 176.6(5) . . . . ?
C37 N12 N13 C39 -2.4(6) . . . . ?
C37 N12 N13 B3 -171.5(5) . . . . ?
C37 C38 C39 N13 -1.4(7) . . . . ?
C39 N13 B3 N19 141.1(6) . . . . ?
C39 N13 B3 C32 -102.3(7) . . . . ?
C39 N13 B3 C56 30.1(11) . . . . ?
C39 N13 B3 C56A 20.5(11) . . . . ?
C40 N14 N15 C42 1.4(6) . . . . ?
C40 N14 N15 B4 173.3(5) . . . . ?
C40 C41 C42 N15 0.4(8) . . . . ?
C42 N15 B4 N17 -134.6(7) . . . . ?
C42 N15 B4 C36 109.0(7) . . . . ?
C42 N15 B4 C49 -14.6(10) . . . . ?
C42 N15 B4 C49A -19.1(11) . . . . ?
C43 N16 N17 C45 0.6(7) . . . . ?
C43 N16 N17 B4 -177.0(6) . . . . ?
C43 C44 C45 N17 0.1(9) . . . . ?
C45 N17 B4 N15 122.9(7) . . . . ?
C45 N17 B4 C36 -125.7(7) . . . . ?
C45 N17 B4 C49 1.1(10) . . . . ?
C45 N17 B4 C49A -1.9(10) . . . . ?
C46 N18 N19 C48 0.0(7) . . . . ?
C46 N18 N19 B3 177.2(5) . . . . ?
C46 C47 C48 N19 1.5(9) . . . . ?
C48 N19 B3 N13 -124.5(7) . . . . ?
C48 N19 B3 C32 124.1(7) . . . . ?
C48 N19 B3 C56 -3.6(13) . . . . ?
C48 N19 B3 C56A 0.0(12) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C49 B4 N15 165.1(6) . . . . ?
C50 C49 B4 N17 -77.4(7) . . . . ?
C50 C49 B4 C36 47.5(8) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C55 174.3(10) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C54 C49 B4 N15 -12.1(11) . . . . ?
C54 C49 B4 N17 105.5(9) . . . . ?
C54 C49 B4 C36 -129.7(8) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C49A B4 N15 148.9(7) . . . . ?
C50A C49A B4 N17 -94.7(8) . . . . ?
C50A C49A B4 C36 26.3(10) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C50A C51A C52A C55A 175.3(13) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C54A C49A B4 N15 -28.0(12) . . . . ?
C54A C49A B4 N17 88.4(9) . . . . ?
C54A C49A B4 C36 -150.6(8) . . . . ?
C55 C52 C53 C54 -174.3(10) . . . . ?
C55A C52A C53A C54A -175.3(12) . . . . ?
C56 C61 C60 C59 0.0 . . . . ?
C61 C56 C58 C57 0.0 . . . . ?
C61 C56 B3 N13 24.0(11) . . . . ?
C61 C56 B3 N19 -90.6(9) . . . . ?
C61 C56 B3 C32 147.9(7) . . . . ?
C61 C60 C59 C57 0.0 . . . . ?
C61 C60 C59 C62 -178.5(9) . . . . ?
C60 C59 C57 C58 0.0 . . . . ?
C59 C57 C58 C56 0.0 . . . . ?
C58 C56 C61 C60 0.0 . . . . ?
C58 C56 B3 N13 -159.2(6) . . . . ?
C58 C56 B3 N19 86.2(7) . . . . ?
C58 C56 B3 C32 -35.3(10) . . . . ?
C56A C61A C60A C59A 0.0 . . . . ?
C61A C56A C57A C58A 0.0 . . . . ?
C61A C56A B3 N13 29.0(10) . . . . ?
C61A C56A B3 N19 -90.6(8) . . . . ?
C61A C56A B3 C32 146.4(6) . . . . ?
C61A C60A C59A C58A 0.0 . . . . ?
C61A C60A C59A C62A -178.5(9) . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C57A C56A C61A C60A 0.0 . . . . ?
C57A C56A B3 N13 -159.9(5) . . . . ?
C57A C56A B3 N19 80.5(7) . . . . ?
C57A C56A B3 C32 -42.5(8) . . . . ?
C62 C59 C57 C58 178.5(9) . . . . ?
C62A C59A C58A C57A 178.5(9) . . . . ?
B1 N3 C8 C7 178.5(6) . . . . ?
B1 N9 C17 C16 -171.5(6) . . . . ?
B1 C1 C2 C3 174.8(6) . . . . ?
B1 C25 C30 C29 -178(2) . . . . ?
B1 C25 C26 C27 178(2) . . . . ?
B1 C25A C30A C29A -176.2(18) . . . . ?
B1 C25A C26A C27A 176(2) . . . . ?
B2 N5 C11 C10 179.0(6) . . . . ?
B2 N7 C14 C13 175.0(6) . . . . ?
B2 C18 C23 C22 -178.8(14) . . . . ?
B2 C18 C19 C20 178.7(15) . . . . ?
B2 C18A C23A C22A -179.0(11) . . . . ?
B2 C18A C19A C20A 179.0(11) . . . . ?
B3 N13 C39 C38 169.7(6) . . . . ?
B3 N19 C48 C47 -177.9(7) . . . . ?
B3 C32 C33 C34 -173.3(6) . . . . ?
B3 C56 C61 C60 176.7(10) . . . . ?
B3 C56 C58 C57 -176.9(9) . . . . ?
B3 C56A C61A C60A 170.9(10) . . . . ?
B3 C56A C57A C58A -171.2(9) . . . . ?
B4 N15 C42 C41 -171.4(6) . . . . ?
B4 N17 C45 C44 177.1(6) . . . . ?
B4 C49 C50 C51 -177.4(8) . . . . ?
B4 C49 C54 C53 177.0(9) . . . . ?
B4 C49A C50A C51A -176.8(10) . . . . ?
B4 C49A C54A C53A 176.9(10) . . . . ?
O1X_7 S1X_7 N1X_7 S2X_7 166.8(8) . . . . ?
O1X_7 S1X_7 C1X_7 F1X_7 176.8(10) . . . . ?
O1X_7 S1X_7 C1X_7 F2X_7 -66.5(11) . . . . ?
O1X_7 S1X_7 C1X_7 F3X_7 52.8(11) . . . . ?
O2X_7 S1X_7 N1X_7 S2X_7 33.3(11) . . . . ?
O2X_7 S1X_7 C1X_7 F1X_7 -55.9(12) . . . . ?
O2X_7 S1X_7 C1X_7 F2X_7 60.8(11) . . . . ?
O2X_7 S1X_7 C1X_7 F3X_7 -179.8(10) . . . . ?
O3X_7 S2X_7 N1X_7 S1X_7 134.5(8) . . . . ?
O3X_7 S2X_7 C2X_7 F4X_7 46.2(9) . . . . ?
O3X_7 S2X_7 C2X_7 F5X_7 -67.8(10) . . . . ?
O3X_7 S2X_7 C2X_7 F6X_7 170.9(8) . . . . ?
O4X_7 S2X_7 N1X_7 S1X_7 -8.6(11) . . . . ?
O4X_7 S2X_7 C2X_7 F4X_7 178.4(8) . . . . ?
O4X_7 S2X_7 C2X_7 F5X_7 64.5(10) . . . . ?
O4X_7 S2X_7 C2X_7 F6X_7 -56.9(10) . . . . ?
N1X_7 S1X_7 C1X_7 F1X_7 66.2(11) . . . . ?
N1X_7 S1X_7 C1X_7 F2X_7 -177.1(9) . . . . ?
N1X_7 S1X_7 C1X_7 F3X_7 -57.7(10) . . . . ?
N1X_7 S2X_7 C2X_7 F4X_7 -66.2(9) . . . . ?
N1X_7 S2X_7 C2X_7 F5X_7 179.9(9) . . . . ?
N1X_7 S2X_7 C2X_7 F6X_7 58.6(9) . . . . ?
C1X_7 S1X_7 N1X_7 S2X_7 -81.2(9) . . . . ?
C2X_7 S2X_7 N1X_7 S1X_7 -118.1(9) . . . . ?
O1X_8 S1X_8 N1X_8 S2X_8 8(2) . . . . ?
O1X_8 S1X_8 C1X_8 F1X_8 150(3) . . . . ?
O1X_8 S1X_8 C1X_8 F2X_8 -96(2) . . . . ?
O1X_8 S1X_8 C1X_8 F3X_8 21(3) . . . . ?
O2X_8 S1X_8 N1X_8 S2X_8 -118(2) . . . . ?
O2X_8 S1X_8 C1X_8 F1X_8 -77(3) . . . . ?
O2X_8 S1X_8 C1X_8 F2X_8 37(2) . . . . ?
O2X_8 S1X_8 C1X_8 F3X_8 154(2) . . . . ?
O3X_8 S2X_8 N1X_8 S1X_8 103(2) . . . . ?
O3X_8 S2X_8 C2X_8 F4X_8 12(2) . . . . ?
O3X_8 S2X_8 C2X_8 F5X_8 -101(2) . . . . ?
O3X_8 S2X_8 C2X_8 F6X_8 146(2) . . . . ?
O4X_8 S2X_8 N1X_8 S1X_8 -1(3) . . . . ?
O4X_8 S2X_8 C2X_8 F4X_8 123(2) . . . . ?
O4X_8 S2X_8 C2X_8 F5X_8 11(2) . . . . ?
O4X_8 S2X_8 C2X_8 F6X_8 -103(2) . . . . ?
N1X_8 S1X_8 C1X_8 F1X_8 42(2) . . . . ?
N1X_8 S1X_8 C1X_8 F2X_8 156.3(19) . . . . ?
N1X_8 S1X_8 C1X_8 F3X_8 -87(2) . . . . ?
N1X_8 S2X_8 C2X_8 F4X_8 -79(2) . . . . ?
N1X_8 S2X_8 C2X_8 F5X_8 168.7(19) . . . . ?
N1X_8 S2X_8 C2X_8 F6X_8 55(3) . . . . ?
C1X_8 S1X_8 N1X_8 S2X_8 120.5(18) . . . . ?
C2X_8 S2X_8 N1X_8 S1X_8 -158.1(15) . . . . ?
C1S_1 C2S_1 C3S_1 C4S_1 -179.5(8) . . . . ?
C1S_1 C2S_1 C7S_1 C6S_1 179.5(8) . . . . ?
C2S_1 C3S_1 C4S_1 C5S_1 0.0 . . . . ?
C3S_1 C2S_1 C7S_1 C6S_1 0.0 . . . . ?
C3S_1 C4S_1 C5S_1 C6S_1 0.0 . . . . ?
C4S_1 C5S_1 C6S_1 C7S_1 0.0 . . . . ?
C5S_1 C6S_1 C7S_1 C2S_1 0.0 . . . . ?
C7S_1 C2S_1 C3S_1 C4S_1 0.0 . . . . ?
C1S_2 C2S_2 C3S_2 C4S_2 -179.5(7) . . . . ?
C1S_2 C2S_2 C7S_2 C6S_2 179.5(7) . . . . ?
C2S_2 C3S_2 C4S_2 C5S_2 0.0 . . . . ?
C3S_2 C2S_2 C7S_2 C6S_2 0.0 . . . . ?
C3S_2 C4S_2 C5S_2 C6S_2 0.0 . . . . ?
C4S_2 C5S_2 C6S_2 C7S_2 0.0 . . . . ?
C5S_2 C6S_2 C7S_2 C2S_2 0.0 . . . . ?
C7S_2 C2S_2 C3S_2 C4S_2 0.0 . . . . ?
C1S_3 C2S_3 C3S_3 C4S_3 179.1(8) . . . . ?
C1S_3 C2S_3 C7S_3 C6S_3 -179.1(8) . . . . ?
C2S_3 C3S_3 C4S_3 C5S_3 0.0 . . . . ?
C3S_3 C2S_3 C7S_3 C6S_3 0.0 . . . . ?
C3S_3 C4S_3 C5S_3 C6S_3 0.0 . . . . ?
C4S_3 C5S_3 C6S_3 C7S_3 0.0 . . . . ?
C5S_3 C6S_3 C7S_3 C2S_3 0.0 . . . . ?
C7S_3 C2S_3 C3S_3 C4S_3 0.0 . . . . ?
C1S_4 C2S_4 C3S_4 C4S_4 179.7(8) . . . . ?
C1S_4 C2S_4 C7S_4 C6S_4 -179.7(8) . . . . ?
C2S_4 C3S_4 C4S_4 C5S_4 0.0 . . . . ?
C3S_4 C2S_4 C7S_4 C6S_4 0.0 . . . . ?
C3S_4 C4S_4 C5S_4 C6S_4 0.0 . . . . ?
C4S_4 C5S_4 C6S_4 C7S_4 0.0 . . . . ?
C5S_4 C6S_4 C7S_4 C2S_4 0.0 . . . . ?
C7S_4 C2S_4 C3S_4 C4S_4 0.0 . . . . ?
C1S_5 C2S_5 C3S_5 C4S_5 179.9(9) . . . . ?
C1S_5 C2S_5 C7S_5 C6S_5 -179.9(9) . . . . ?
C2S_5 C3S_5 C4S_5 C5S_5 0.0 . . . . ?
C3S_5 C2S_5 C7S_5 C6S_5 0.0 . . . . ?
C3S_5 C4S_5 C5S_5 C6S_5 0.0 . . . . ?
C4S_5 C5S_5 C6S_5 C7S_5 0.0 . . . . ?
C5S_5 C6S_5 C7S_5 C2S_5 0.0 . . . . ?
C7S_5 C2S_5 C3S_5 C4S_5 0.0 . . . . ?
C1S_6 C2S_6 C3S_6 C4S_6 -180.0(9) . . . . ?
C1S_6 C2S_6 C7S_6 C6S_6 180.0(9) . . . . ?
C2S_6 C3S_6 C4S_6 C5S_6 0.0 . . . . ?
C3S_6 C2S_6 C7S_6 C6S_6 0.0 . . . . ?
C3S_6 C4S_6 C5S_6 C6S_6 0.0 . . . . ?
C4S_6 C5S_6 C6S_6 C7S_6 0.0 . . . . ?
C5S_6 C6S_6 C7S_6 C2S_6 0.0 . . . . ?
C7S_6 C2S_6 C3S_6 C4S_6 0.0 . . . . ?

_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_cu_20230606ca697_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303937'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Al2 C32 F72 O8, C132 H132 B8 Mo4 N39.273, 4.093(C7 H8), 3.585(C6)'
_chemical_formula_sum            'C214.12 H164.64 Al2 B8 F72 Mo4 N39.27 O8'
_chemical_formula_weight         5307.90
_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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   17.6807(12)
_cell_length_b                   18.6634(11)
_cell_length_c                   19.4278(11)
_cell_angle_alpha                90.335(4)
_cell_angle_beta                 112.023(4)
_cell_angle_gamma                100.578(4)
_cell_volume                     5822.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2670
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0240
-1.00 1.00 -1.00 0.0320
1.00 0.00 0.00 0.0590
-1.00 0.00 0.00 0.0540
-1.00 1.00 1.00 0.0320
1.00 1.00 0.00 0.0770
-1.00 -1.00 0.00 0.0720
0.00 0.00 -1.00 0.0360
1.00 -1.00 0.00 0.0180
-1.00 1.00 0.00 0.0190

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62638
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12705
_reflns_number_total             19781
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1889
_refine_ls_number_reflns         19781
_refine_ls_number_restraints     3777
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      24.821
_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)+(0.1557P)²+19.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C115-C120 = C119-C118 = C142-C123 = C122-C123 = C141-C118 = C140-C126
 1.4 with sigma of 0.02
 C142-C122
 2.4 with sigma of 0.02
 C140-C127
 2.4 with sigma of 0.02
 F5-F13 = F5-F33 = F10-F33 = F11-F13 = F12-F13 = F12-F33 = F19-F33 = F12-F33
 2.6 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C124) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C125) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(Mo2D)=Sof(N12D)=Sof(N18D)=Sof(N17D)=Sof(N20D)=Sof(N19D)=Sof(B5)=Sof(C48D)=
 Sof(H48D)=Sof(C49D)=Sof(H49D)=Sof(C50D)=Sof(H50D)=Sof(C45D)=Sof(H45D)=
 Sof(C59D)=Sof(C64D)=Sof(H64D)=Sof(C63D)=Sof(C66D)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C35D)=Sof(H35D)=Sof(C36D)=Sof(H36D)=Sof(C37D)=Sof(H37D)=
 Sof(C38D)=Sof(C34D)=Sof(C47D)=Sof(H47D)=Sof(C60D)=Sof(H60D)=Sof(C62D)=
 Sof(H62D)=Sof(C46D)=Sof(H46D)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(Mo2)=Sof(N17)=Sof(N18)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(B4)=Sof(N20)=Sof(N19)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=Sof(C59)=Sof(C64)=Sof(H64)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C60)=Sof(H60)=Sof(N12)=Sof(C38)=Sof(C37)=Sof(H37)=Sof(C36)=Sof(H36)=
 Sof(C35)=Sof(H35)=Sof(C34)=Sof(N11)=FVAR(1)
 Sof(C126)=Sof(C127)=Sof(C128)=1-FVAR(2)
 Sof(C140)=0.5*(1-FVAR(3))
 Sof(C141)=Sof(C118)=Sof(C119)=Sof(C124)=FVAR(2)
 Sof(C156)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C150)=Sof(C151)=Sof(H151)=
 Sof(C152)=Sof(H152)=Sof(C153)=Sof(H153)=Sof(C154)=Sof(H154)=1-FVAR(3)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=
 Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=FVAR(3)
 Fixed Sof: C115(0.5) C116(0.5) C120(0.5) C121(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C64(H64),
 C62(H62), C60(H60), C37(H37), C36(H36), C35(H35), C42(H42), C43(H43), C44(H44),
  C41(H41), C40(H40), C39(H39), C12(H12), C13(H13), C14(H14), C52(H52),
 C54(H54), C56(H56), C17(H17), C16(H16), C15(H15), C4(H4), C3(H3), C2(H2),
 C6(H6), C7(H7), C8(H8), C11(H11), C10(H10), C9(H9), C27(H27), C29(H29),
 C31(H31), C23(H23), C21(H21), C19(H19), C82(H82), C83(H83), C85(H85), C87(H87),
  C96(H96), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C151(H151),
 C152(H152), C153(H153), C154(H154), C155(H155), C48D(H48D), C49D(H49D),
 C50D(H50D), C45D(H45D), C64D(H64D), C35D(H35D), C36D(H36D), C37D(H37D),
 C47D(H47D), C60D(H60D), C62D(H62D), C46D(H46D)
6.b Fitted hexagon refined as free rotating group:
 C82(C83,C85,C86,C87,C96), C90(C91,C92,C93,C94,C95), C150(C151,C152,C153,C154,
 C155)
6.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C24(H24A,
 H24B,H24C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C156(H15A,H15B,H15C),
 C66D(H66D,H66E,H66F), C130(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Al1 Al 0.22494(14) 0.68057(11) 0.72547(12) 0.0549(5) Uani 1 1 d . U . . .
F1 F 0.1438(6) 0.4388(4) 0.7945(6) 0.153(3) Uani 1 1 d . U . . .
O1 O 0.1696(6) 0.6267(4) 0.7673(4) 0.109(2) Uani 1 1 d . U . . .
Mo1 Mo 0.60161(4) 0.26398(4) 0.68947(3) 0.0622(2) Uani 1 1 d . U . . .
F2 F 0.4069(8) 0.7345(6) 0.9219(5) 0.183(4) Uani 1 1 d . U . . .
O2 O 0.3265(4) 0.6968(5) 0.7819(5) 0.113(3) Uani 1 1 d . U . . .
B3 B 0.9628(7) 0.1472(6) 0.6831(6) 0.075(2) Uani 1 1 d . U . . .
F3 F 0.2005(7) 0.5007(5) 0.7310(6) 0.164(3) Uani 1 1 d . U . . .
O3 O 0.1896(4) 0.7609(4) 0.7119(4) 0.0858(18) Uani 1 1 d . U . . .
B2 B 0.4124(7) 0.2572(6) 0.5701(6) 0.070(2) Uani 1 1 d . U . . .
F4 F 0.0669(8) 0.4879(7) 0.6928(7) 0.229(5) Uani 1 1 d . U . . .
O4 O 0.2099(5) 0.6380(3) 0.6421(3) 0.0834(17) Uani 1 1 d . U . . .
B1 B 0.6534(7) 0.4228(6) 0.7848(5) 0.068(2) Uani 1 1 d . U . . .
F5 F 0.7661(7) 0.2133(6) 0.1434(5) 0.188(4) Uani 1 1 d D U . . .
F6 F 0.2595(5) 0.7476(4) 0.5741(5) 0.137(3) Uani 1 1 d . U . . .
N15 N 0.8006(4) 0.1069(4) 0.6333(4) 0.0645(14) Uani 1 1 d . U . . .
F7 F 0.3757(5) 0.5786(4) 0.7608(5) 0.134(3) Uani 1 1 d . U . . .
N16 N 0.8720(4) 0.1239(4) 0.6190(4) 0.0685(16) Uani 1 1 d . U . . .
F8 F 0.5228(6) 0.7225(7) 0.9205(6) 0.202(4) Uani 1 1 d . U . . .
N14 N 0.9621(4) 0.2163(4) 0.7284(4) 0.0697(16) Uani 1 1 d . U . . .
Mo2 Mo 0.81573(13) 0.11145(11) 0.74258(14) 0.0486(4) Uani 0.636(5) 1 d . U P A
1
N17 N 0.7450(7) 0.0056(6) 0.7357(6) 0.051(2) Uani 0.636(5) 1 d . U P A 1
N18 N 0.7760(7) -0.0420(5) 0.7859(6) 0.053(2) Uani 0.636(5) 1 d . U P A 1
C45 C 0.6706(9) -0.0294(7) 0.6893(8) 0.054(3) Uani 0.636(5) 1 d . U P A 1
H45 H 0.635173 -0.009942 0.646902 0.065 Uiso 0.636(5) 1 calc R U P A 1
C46 C 0.6520(10) -0.0982(8) 0.7115(10) 0.063(4) Uani 0.636(5) 1 d . U P A 1
H46 H 0.602093 -0.133738 0.689054 0.075 Uiso 0.636(5) 1 calc R U P A 1
C47 C 0.7190(9) -0.1042(7) 0.7714(8) 0.061(3) Uani 0.636(5) 1 d . U P A 1
H47 H 0.725285 -0.145925 0.799250 0.073 Uiso 0.636(5) 1 calc R U P A 1
B4 B 0.8674(9) -0.0241(7) 0.8477(8) 0.057(2) Uani 0.636(5) 1 d . U P A 1
N20 N 0.8689(7) 0.0465(6) 0.8943(5) 0.060(2) Uani 0.636(5) 1 d . U P A 1
N19 N 0.8443(6) 0.1088(6) 0.8588(5) 0.052(2) Uani 0.636(5) 1 d . U P A 1
C48 C 0.8578(9) 0.1600(7) 0.9132(8) 0.067(3) Uani 0.636(5) 1 d . U P A 1
H48 H 0.844781 0.207214 0.905277 0.080 Uiso 0.636(5) 1 calc R U P A 1
C49 C 0.8937(10) 0.1344(8) 0.9828(7) 0.070(3) Uani 0.636(5) 1 d . U P A 1
H49 H 0.909231 0.160096 1.029996 0.085 Uiso 0.636(5) 1 calc R U P A 1
C50 C 0.9020(8) 0.0640(7) 0.9694(7) 0.064(3) Uani 0.636(5) 1 d . U P A 1
H50 H 0.926689 0.033053 1.006374 0.076 Uiso 0.636(5) 1 calc R U P A 1
C59 C 0.8782(8) -0.0971(7) 0.8907(7) 0.063(3) Uani 0.636(5) 1 d . U P A 1
C64 C 0.8639(11) -0.1084(9) 0.9534(9) 0.073(3) Uani 0.636(5) 1 d . U P A 1
H64 H 0.848788 -0.071048 0.975963 0.087 Uiso 0.636(5) 1 calc R U P A 1
C66 C 0.8531(16) -0.1869(11) 1.0561(13) 0.113(6) Uani 0.636(5) 1 d . U P A 1
H66A H 0.897091 -0.155454 1.097763 0.170 Uiso 0.636(5) 1 calc R U P A 1
H66B H 0.850718 -0.238118 1.067549 0.170 Uiso 0.636(5) 1 calc R U P A 1
H66C H 0.799415 -0.173675 1.048006 0.170 Uiso 0.636(5) 1 calc R U P A 1
C62 C 0.8892(11) -0.2305(9) 0.9547(9) 0.081(3) Uani 0.636(5) 1 d . U P A 1
H62 H 0.893003 -0.275449 0.977233 0.097 Uiso 0.636(5) 1 calc R U P A 1
C61 C 0.9020(9) -0.2229(8) 0.8904(9) 0.075(3) Uani 0.636(5) 1 d . U P A 1
C65 C 0.9194(12) -0.2847(9) 0.8526(11) 0.098(5) Uani 0.636(5) 1 d . U P A 1
H65A H 0.962249 -0.306504 0.889403 0.146 Uiso 0.636(5) 1 calc R U P A 1
H65B H 0.939026 -0.266120 0.813941 0.146 Uiso 0.636(5) 1 calc R U P A 1
H65C H 0.868250 -0.321862 0.829898 0.146 Uiso 0.636(5) 1 calc R U P A 1
C60 C 0.8973(8) -0.1556(7) 0.8592(8) 0.068(3) Uani 0.636(5) 1 d . U P A 1
H60 H 0.907504 -0.149414 0.814781 0.082 Uiso 0.636(5) 1 calc R U P A 1
N12 N 0.9219(7) 0.0567(5) 0.7627(6) 0.052(2) Uani 0.636(5) 1 d . U P A 1
C38 C 0.9358(8) 0.0043(6) 0.8135(7) 0.056(2) Uani 0.636(5) 1 d . U P A 1
C37 C 1.0127(8) -0.0178(7) 0.8392(8) 0.063(3) Uani 0.636(5) 1 d . U P A 1
H37 H 1.022208 -0.054929 0.872907 0.076 Uiso 0.636(5) 1 calc R U P A 1
C36 C 1.0755(8) 0.0147(6) 0.8151(8) 0.063(3) Uani 0.636(5) 1 d . U P A 1
H36 H 1.128584 0.001704 0.834503 0.076 Uiso 0.636(5) 1 calc R U P A 1
C35 C 1.0600(9) 0.0645(7) 0.7643(8) 0.062(3) Uani 0.636(5) 1 d . U P A 1
H35 H 1.102221 0.085964 0.747315 0.074 Uiso 0.636(5) 1 calc R U P A 1
C34 C 0.9826(9) 0.0848(8) 0.7364(8) 0.058(3) Uani 0.636(5) 1 d . U P A 1
N11 N 0.7253(5) 0.1634(4) 0.7213(4) 0.0392(16) Uani 0.636(5) 1 d . U P A 1
F9 F 0.4265(9) 0.6227(6) 0.8995(7) 0.201(4) Uani 1 1 d . U . . .
N13 N 0.9008(4) 0.2141(4) 0.7546(4) 0.0685(16) Uani 1 1 d . U . . .
F10 F 0.2452(8) 0.8874(6) 0.6704(6) 0.212(5) Uani 1 1 d D U . . .
F11 F 0.9688(6) 0.2356(7) 0.3509(6) 0.213(5) Uani 1 1 d D U . . .
N10 N 0.6757(5) 0.1970(4) 0.7067(3) 0.0624(14) Uani 1 1 d . U . . .
F12 F 0.8186(6) 0.1174(5) 0.1555(5) 0.167(3) Uani 1 1 d D U . . .
N6 N 0.5588(4) 0.2553(3) 0.5721(3) 0.0583(14) Uani 1 1 d . U . . .
F13 F 0.9240(6) 0.2380(6) 0.2099(6) 0.224(5) Uani 1 1 d D U . . .
N7 N 0.4756(4) 0.2556(3) 0.5313(3) 0.0596(14) Uani 1 1 d . U . . .
F14 F 0.2451(5) 0.5271(4) 0.5848(4) 0.114(2) Uani 1 1 d . U . . .
N8 N 0.4921(5) 0.1846(4) 0.6747(4) 0.0758(18) Uani 1 1 d . U . . .
F15 F 0.1860(7) 0.6978(5) 0.4650(4) 0.155(3) Uani 1 1 d . U . . .
N9 N 0.4166(5) 0.1910(4) 0.6216(4) 0.0747(17) Uani 1 1 d . U . . .
F16 F 0.1180(6) 0.7322(5) 0.5345(4) 0.147(3) Uani 1 1 d . U . . .
N1 N 0.5254(4) 0.3448(4) 0.6771(3) 0.0628(15) Uani 1 1 d . U . . .
F17 F 0.5021(5) 0.6273(5) 0.8048(7) 0.172(4) Uani 1 1 d . U . . .
N2 N 0.6376(5) 0.2866(4) 0.8073(4) 0.0685(16) Uani 1 1 d . U . . .
F18 F 0.4203(8) 0.6548(7) 0.6977(6) 0.191(4) Uani 1 1 d . U . . .
N3 N 0.6660(5) 0.3586(4) 0.8388(4) 0.0725(17) Uani 1 1 d . U . . .
F19 F 0.1949(7) 0.9481(4) 0.7305(5) 0.172(4) Uani 1 1 d D U . . .
N4 N 0.7005(4) 0.3540(3) 0.7001(3) 0.0564(14) Uani 1 1 d . U . . .
F20 F 0.9514(6) 0.1315(7) 0.2920(7) 0.207(5) Uani 1 1 d . U . . .
N5 N 0.7135(4) 0.4162(3) 0.7432(3) 0.0565(14) Uani 1 1 d . U . . .
C42 C 0.7368(6) 0.0896(5) 0.5680(5) 0.073(2) Uani 1 1 d . U . . .
H42 H 0.680095 0.076105 0.562171 0.087 Uiso 1 1 calc R U . . .
F21 F 0.8996(9) 0.1441(7) 0.3841(6) 0.209(4) Uani 1 1 d . U . . .
C43 C 0.7633(6) 0.0940(6) 0.5119(5) 0.082(2) Uani 1 1 d . U . . .
H43 H 0.730272 0.084570 0.460161 0.098 Uiso 1 1 calc R U . . .
F22 F 0.1808(6) 0.5511(5) 0.4712(4) 0.150(3) Uani 1 1 d . U . . .
C44 C 0.8497(6) 0.1152(5) 0.5453(6) 0.082(2) Uani 1 1 d . U . . .
H44 H 0.886687 0.122387 0.519801 0.099 Uiso 1 1 calc R U . . .
F23 F 0.6970(7) 0.3670(8) 0.4499(7) 0.210(5) Uani 1 1 d . U . . .
C41 C 1.0197(6) 0.2777(5) 0.7583(6) 0.079(2) Uani 1 1 d . U . . .
H41 H 1.070119 0.291517 0.750445 0.095 Uiso 1 1 calc R U . . .
F24 F 0.7305(8) 0.4575(9) 0.1283(8) 0.230(5) Uani 1 1 d . U . . .
C40 C 0.9936(6) 0.3176(5) 0.8023(6) 0.083(2) Uani 1 1 d . U . . .
H40 H 1.021144 0.363514 0.829729 0.100 Uiso 1 1 calc R U . . .
F25 F 0.7741(9) 0.3669(8) 0.0910(5) 0.224(5) Uani 1 1 d . U . . .
C39 C 0.9192(6) 0.2759(5) 0.7977(5) 0.076(2) Uani 1 1 d . U . . .
H39 H 0.885286 0.289142 0.821755 0.091 Uiso 1 1 calc R U . . .
F26 F 0.8346(10) 0.4772(8) 0.0865(6) 0.225(5) Uani 1 1 d . U . . .
C12 C 0.5948(6) 0.2550(6) 0.5228(5) 0.080(2) Uani 1 1 d . U . . .
H12 H 0.652063 0.254799 0.535268 0.096 Uiso 1 1 calc R U . . .
F27 F 0.0954(6) 0.5140(5) 0.5499(6) 0.185(4) Uani 1 1 d . U . . .
C13 C 0.5386(7) 0.2552(6) 0.4527(5) 0.089(3) Uani 1 1 d . U . . .
H13 H 0.548692 0.254362 0.408008 0.107 Uiso 1 1 calc R U . . .
F28 F 0.0483(5) 0.6185(6) 0.5761(6) 0.154(3) Uani 1 1 d . U . . .
C14 C 0.4648(6) 0.2568(5) 0.4590(5) 0.077(2) Uani 1 1 d . U . . .
H14 H 0.413889 0.258453 0.418857 0.092 Uiso 1 1 calc R U . . .
F29 F 0.0486(6) 0.6045(6) 0.4684(5) 0.173(4) Uani 1 1 d . U . . .
C51 C 1.0254(6) 0.1611(5) 0.6403(6) 0.082(2) Uani 1 1 d . U . . .
F30 F 0.0709(9) 0.6219(6) 0.8522(8) 0.204(4) Uani 1 1 d . U . . .
C52 C 1.0512(7) 0.1025(6) 0.6158(7) 0.096(3) Uani 1 1 d . U . . .
H52 H 1.035652 0.055358 0.630343 0.116 Uiso 1 1 calc R U . . .
F31 F 0.0096(8) 0.5858(8) 0.7305(9) 0.252(6) Uani 1 1 d . U . . .
C53 C 1.0975(7) 0.1089(7) 0.5719(8) 0.103(3) Uani 1 1 d . U . . .
F32 F 0.0227(6) 0.5074(6) 0.8145(8) 0.193(4) Uani 1 1 d . U . . .
C54 C 1.1188(7) 0.1768(7) 0.5519(7) 0.105(3) Uani 1 1 d . U . . .
H54 H 1.150990 0.183158 0.521979 0.126 Uiso 1 1 calc R U . . .
F33 F 0.3054(7) 0.8746(6) 0.8089(6) 0.235(5) Uani 1 1 d D U . . .
C55 C 1.0949(7) 0.2385(7) 0.5739(7) 0.098(3) Uani 1 1 d . U . . .
F34 F 0.4497(7) 0.8274(5) 0.8376(8) 0.191(4) Uani 1 1 d . U . . .
C56 C 1.0467(6) 0.2290(6) 0.6156(6) 0.088(2) Uani 1 1 d . U . . .
H56 H 1.027311 0.269536 0.627878 0.106 Uiso 1 1 calc R U . . .
F35 F 0.4734(8) 0.2253(6) 0.2032(9) 0.207(5) Uani 1 1 d . U . . .
C17 C 0.3545(8) 0.1435(7) 0.6304(7) 0.105(3) Uani 1 1 d . U . . .
H17 H 0.296609 0.138532 0.602007 0.127 Uiso 1 1 calc R U . . .
F36 F 0.5966(11) 0.2097(7) 0.2786(8) 0.219(5) Uani 1 1 d . U . . .
C16 C 0.3906(9) 0.1036(8) 0.6879(8) 0.128(4) Uani 1 1 d . U . . .
H16 H 0.362524 0.064460 0.705813 0.154 Uiso 1 1 calc R U . . .
C15 C 0.4787(9) 0.1316(7) 0.7164(7) 0.118(4) Uani 1 1 d . U . . .
H15 H 0.519677 0.115178 0.757372 0.142 Uiso 1 1 calc R U . . .
C5 C 0.4429(6) 0.3286(5) 0.6280(5) 0.076(2) Uani 1 1 d . U . . .
C4 C 0.3876(7) 0.3712(7) 0.6369(6) 0.099(3) Uani 1 1 d . U . . .
H4 H 0.329827 0.359435 0.606755 0.118 Uiso 1 1 calc R U . . .
C3 C 0.4195(7) 0.4297(7) 0.6900(6) 0.100(3) Uani 1 1 d . U . . .
H3 H 0.383057 0.458350 0.696279 0.120 Uiso 1 1 calc R U . . .
C2 C 0.5012(6) 0.4470(6) 0.7330(6) 0.086(3) Uani 1 1 d . U . . .
H2 H 0.521737 0.488985 0.767524 0.103 Uiso 1 1 calc R U . . .
C1 C 0.5563(5) 0.4044(5) 0.7279(5) 0.0661(18) Uani 1 1 d . U . . .
C6 C 0.6557(7) 0.2446(6) 0.8625(5) 0.091(3) Uani 1 1 d . U . . .
H6 H 0.642314 0.192644 0.857165 0.109 Uiso 1 1 calc R U . . .
C7 C 0.6969(9) 0.2862(7) 0.9296(6) 0.111(3) Uani 1 1 d . U . . .
H7 H 0.716659 0.269085 0.977826 0.134 Uiso 1 1 calc R U . . .
C8 C 0.7032(8) 0.3566(7) 0.9123(6) 0.099(3) Uani 1 1 d . U . . .
H8 H 0.729994 0.398100 0.947125 0.119 Uiso 1 1 calc R U . . .
C11 C 0.7839(5) 0.4593(5) 0.7469(5) 0.068(2) Uani 1 1 d . U . . .
H11 H 0.807320 0.505738 0.774280 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8175(5) 0.4263(5) 0.7050(5) 0.068(2) Uani 1 1 d . U . . .
H10 H 0.866756 0.444843 0.696556 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7628(5) 0.3596(4) 0.6777(4) 0.0611(17) Uani 1 1 d . U . . .
H9 H 0.769495 0.323164 0.647182 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3231(6) 0.2468(5) 0.5009(5) 0.076(2) Uani 1 1 d . U . . .
C27 C 0.2895(6) 0.3072(6) 0.4678(6) 0.089(3) Uani 1 1 d . U . . .
H27 H 0.317879 0.355104 0.489536 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2173(7) 0.2990(6) 0.4055(7) 0.092(3) Uani 1 1 d . U . . .
C29 C 0.1782(7) 0.2289(6) 0.3723(7) 0.093(3) Uani 1 1 d . U . . .
H29 H 0.128292 0.222550 0.329048 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2098(6) 0.1680(5) 0.4004(6) 0.081(2) Uani 1 1 d . U . . .
C31 C 0.2821(6) 0.1780(5) 0.4643(5) 0.077(2) Uani 1 1 d . U . . .
H31 H 0.304399 0.136515 0.483669 0.093 Uiso 1 1 calc R U . . .
C57 C 1.1215(9) 0.0428(8) 0.5481(10) 0.132(5) Uani 1 1 d . U . . .
H57A H 1.176397 0.037967 0.583847 0.198 Uiso 1 1 calc R U . . .
H57B H 1.123477 0.048070 0.498582 0.198 Uiso 1 1 calc R U . . .
H57C H 1.080238 -0.000963 0.546198 0.198 Uiso 1 1 calc R U . . .
C58 C 1.1223(9) 0.3127(8) 0.5506(9) 0.123(4) Uani 1 1 d . U . . .
H58A H 1.182806 0.322611 0.564625 0.185 Uiso 1 1 calc R U . . .
H58B H 1.107233 0.350307 0.575492 0.185 Uiso 1 1 calc R U . . .
H58C H 1.094686 0.313207 0.496475 0.185 Uiso 1 1 calc R U . . .
C18 C 0.6763(6) 0.5050(5) 0.8250(5) 0.071(2) Uani 1 1 d . U . . .
C23 C 0.6809(7) 0.5238(6) 0.8952(5) 0.084(2) Uani 1 1 d . U . . .
H23 H 0.677036 0.485955 0.926943 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6910(7) 0.5964(6) 0.9224(6) 0.087(3) Uani 1 1 d . U . . .
C21 C 0.6995(7) 0.6506(6) 0.8766(6) 0.088(2) Uani 1 1 d . U . . .
H21 H 0.710651 0.700379 0.894670 0.105 Uiso 1 1 calc R U . . .
C20 C 0.6920(7) 0.6338(6) 0.8050(6) 0.091(3) Uani 1 1 d . U . . .
C19 C 0.6813(7) 0.5613(5) 0.7814(5) 0.081(2) Uani 1 1 d . U . . .
H19 H 0.677156 0.550028 0.732245 0.097 Uiso 1 1 calc R U . . .
C32 C 0.1815(8) 0.3658(7) 0.3731(8) 0.117(4) Uani 1 1 d . U . . .
H32A H 0.186454 0.399933 0.413756 0.175 Uiso 1 1 calc R U . . .
H32B H 0.122692 0.349972 0.340502 0.175 Uiso 1 1 calc R U . . .
H32C H 0.212478 0.390065 0.344286 0.175 Uiso 1 1 calc R U . . .
C33 C 0.1681(8) 0.0919(6) 0.3636(7) 0.107(4) Uani 1 1 d . U . . .
H33A H 0.119436 0.074321 0.376038 0.160 Uiso 1 1 calc R U . . .
H33B H 0.207485 0.058957 0.381301 0.160 Uiso 1 1 calc R U . . .
H33C H 0.150342 0.092933 0.309406 0.160 Uiso 1 1 calc R U . . .
C25 C 0.6931(10) 0.6133(8) 0.9981(7) 0.128(5) Uani 1 1 d . U . . .
H25A H 0.657371 0.573170 1.010403 0.192 Uiso 1 1 calc R U . . .
H25B H 0.672958 0.658702 0.999046 0.192 Uiso 1 1 calc R U . . .
H25C H 0.750387 0.619228 1.034594 0.192 Uiso 1 1 calc R U . . .
C24 C 0.6895(10) 0.6936(7) 0.7524(8) 0.119(4) Uani 1 1 d . U . . .
H24A H 0.645784 0.720014 0.750387 0.178 Uiso 1 1 calc R U . . .
H24B H 0.677600 0.671799 0.702482 0.178 Uiso 1 1 calc R U . . .
H24C H 0.743450 0.727565 0.770234 0.178 Uiso 1 1 calc R U . . .
C67 C 0.1425(11) 0.4975(8) 0.7542(9) 0.127(3) Uani 1 1 d . U . . .
C68 C 0.1425(7) 0.5677(6) 0.7958(6) 0.088(2) Uani 1 1 d . U . . .
C69 C 0.4074(6) 0.7019(5) 0.8062(6) 0.077(2) Uani 1 1 d . U . . .
C70 C 0.4390(11) 0.6992(10) 0.8900(9) 0.131(4) Uani 1 1 d . U . . .
C71 C 0.1686(7) 0.8194(6) 0.7331(6) 0.083(2) Uani 1 1 d . U . . .
C72 C 0.8293(15) 0.1920(12) 0.1828(13) 0.180(6) Uani 1 1 d . U . . .
C73 C 0.1788(6) 0.6302(5) 0.5673(5) 0.0757(19) Uani 1 1 d . U . . .
C74 C 0.1969(11) 0.7017(8) 0.5344(8) 0.120(3) Uani 1 1 d . U . . .
C75 C 0.4274(9) 0.6376(8) 0.7672(9) 0.113(3) Uani 1 1 d . U . . .
C76 C 0.2339(13) 0.8899(9) 0.7254(12) 0.151(4) Uani 1 1 d . U . . .
C77 C 0.9246(13) 0.1834(12) 0.3150(13) 0.165(5) Uani 1 1 d . U . . .
C78 C 0.2186(12) 0.5748(10) 0.5427(9) 0.144(4) Uani 1 1 d . U . . .
C79 C 0.8007(15) 0.4349(13) 0.1202(13) 0.170(6) Uani 1 1 d . U . . .
C80 C 0.0863(12) 0.5979(11) 0.5410(10) 0.143(4) Uani 1 1 d . U . . .
C81 C 0.0526(12) 0.5705(11) 0.7904(12) 0.148(4) Uani 1 1 d . U . . .
C84 C 0.5290(17) 0.5873(15) 0.0895(15) 0.235(7) Uani 1 1 d . U . . .
H84A H 0.475084 0.602215 0.074327 0.353 Uiso 1 1 calc R U . . .
H84B H 0.525972 0.540773 0.112389 0.353 Uiso 1 1 calc R U . . .
H84C H 0.542817 0.581441 0.045705 0.353 Uiso 1 1 calc R U . . .
C88 C 0.5523(13) 0.2275(11) 0.2158(12) 0.151(5) Uani 1 1 d . U . . .
C82 C 0.6999(13) 0.7588(10) 0.2279(10) 0.244(6) Uani 1 1 d G U . . .
H82 H 0.738253 0.799966 0.258394 0.293 Uiso 1 1 calc R U . . .
C83 C 0.6181(15) 0.7641(9) 0.1865(12) 0.248(6) Uani 1 1 d G U . . .
H83 H 0.600436 0.808917 0.188752 0.298 Uiso 1 1 calc R U . . .
C85 C 0.5620(9) 0.7039(14) 0.1419(10) 0.236(6) Uani 1 1 d G U . . .
H85 H 0.506009 0.707573 0.113638 0.283 Uiso 1 1 calc R U . . .
C86 C 0.5877(13) 0.6384(10) 0.1387(10) 0.240(6) Uani 1 1 d G U . . .
C87 C 0.6696(15) 0.6331(10) 0.1800(12) 0.234(6) Uani 1 1 d G U . . .
H87 H 0.687214 0.588326 0.177805 0.281 Uiso 1 1 calc R U . . .
C96 C 0.7257(9) 0.6933(14) 0.2246(10) 0.246(6) Uani 1 1 d G U . . .
H96 H 0.781642 0.689669 0.252921 0.295 Uiso 1 1 calc R U . . .
C89 C 0.600(4) 0.892(3) 0.050(3) 0.150(8) Uani 0.327(14) 1 d . U P B 1
H89A H 0.645439 0.876456 0.090085 0.226 Uiso 0.327(14) 1 calc R U P B 1
H89B H 0.623662 0.928036 0.022712 0.226 Uiso 0.327(14) 1 calc R U P B 1
H89C H 0.564629 0.850001 0.015607 0.226 Uiso 0.327(14) 1 calc R U P B 1
C90 C 0.539(2) 0.934(2) 0.089(2) 0.144(6) Uani 0.327(14) 1 d G U P B 1
C91 C 0.460(3) 0.897(2) 0.043(2) 0.144(6) Uani 0.327(14) 1 d G U P B 1
H91 H 0.452396 0.863184 0.003554 0.173 Uiso 0.327(14) 1 calc R U P B 1
C92 C 0.391(2) 0.911(2) 0.055(2) 0.146(6) Uani 0.327(14) 1 d G U P B 1
H92 H 0.336472 0.886534 0.023788 0.176 Uiso 0.327(14) 1 calc R U P B 1
C93 C 0.402(2) 0.962(2) 0.113(2) 0.144(6) Uani 0.327(14) 1 d G U P B 1
H93 H 0.354488 0.971019 0.120873 0.173 Uiso 0.327(14) 1 calc R U P B 1
C94 C 0.481(3) 0.998(2) 0.158(2) 0.145(6) Uani 0.327(14) 1 d G U P B 1
H94 H 0.488427 1.032156 0.197725 0.174 Uiso 0.327(14) 1 calc R U P B 1
C95 C 0.550(2) 0.984(2) 0.146(2) 0.142(6) Uani 0.327(14) 1 d G U P B 1
H95 H 0.604352 1.008808 0.177492 0.170 Uiso 0.327(14) 1 calc R U P B 1
C117 C 0.5154(15) 0.5316(12) 0.5578(12) 0.172(6) Uani 1 1 d . U . . .
C115 C 0.377(2) 0.5319(19) 0.459(2) 0.143(8) Uani 0.5 1 d D U P C -1
C116 C 0.429(3) 0.548(2) 0.524(3) 0.172(8) Uani 0.5 1 d . U P C -1
C120 C 0.422(3) 0.501(2) 0.429(2) 0.164(9) Uani 0.5 1 d D U P C -1
C121 C 0.548(3) 0.481(2) 0.523(3) 0.156(11) Uani 0.5 1 d . U P C -1
C122 C 0.9214(18) 0.4953(15) 0.9521(16) 0.220(7) Uani 1 1 d D U . . .
C123 C 0.9698(18) 0.4494(16) 0.9821(16) 0.241(7) Uani 1 1 d D U . . .
C141 C 0.4366(18) 0.9199(16) 0.6227(15) 0.122(7) Uani 0.511(19) 1 d D U P D 1
C118 C 0.4632(16) 0.9500(14) 0.5669(13) 0.099(5) Uani 0.511(19) 1 d D U P D 1
C119 C 0.4980(15) 0.9192(14) 0.5245(14) 0.094(5) Uani 0.511(19) 1 d D U P D 1
C124 C 0.5281(16) 0.9583(14) 0.4728(16) 0.086(5) Uani 0.511(19) 1 d . U P D 1
C125 C 0.938(2) 0.5687(18) 0.9724(18) 0.238(7) Uani 1 1 d . U . . .
C140 C 0.450(3) 0.979(3) 0.582(2) 0.095(7) Uani 0.244(9) 1 d D U P D 2
C126 C 0.4838(15) 0.9724(14) 0.5302(13) 0.096(5) Uani 0.489(19) 1 d D U P D 2
C127 C 0.5105(16) 0.9384(14) 0.4972(15) 0.083(5) Uani 0.489(19) 1 d D U P D 2
C128 C 0.5407(15) 0.9675(14) 0.4384(15) 0.087(5) Uani 0.489(19) 1 d . U P D 2
C142 C 0.9637(19) 0.3781(15) 0.9694(17) 0.243(8) Uani 1 1 d D U . . .
C156 C 0.551(2) 0.9190(17) 0.0610(17) 0.166(8) Uani 0.673(14) 1 d . U P B 2
H15A H 0.552502 0.938577 0.014799 0.249 Uiso 0.673(14) 1 calc R U P B 2
H15B H 0.541593 0.865484 0.055715 0.249 Uiso 0.673(14) 1 calc R U P B 2
H15C H 0.603829 0.938158 0.102335 0.249 Uiso 0.673(14) 1 calc R U P B 2
C150 C 0.4816(10) 0.9414(10) 0.0765(10) 0.142(5) Uani 0.673(14) 1 d G U P B 2
C151 C 0.4919(10) 0.9902(10) 0.1351(9) 0.137(5) Uani 0.673(14) 1 d G U P B 2
H151 H 0.546276 1.013379 0.167939 0.165 Uiso 0.673(14) 1 calc R U P B 2
C152 C 0.4226(14) 1.0050(9) 0.1457(9) 0.150(6) Uani 0.673(14) 1 d G U P B 2
H152 H 0.429663 1.038390 0.185760 0.180 Uiso 0.673(14) 1 calc R U P B 2
C153 C 0.3431(11) 0.9711(10) 0.0976(11) 0.156(6) Uani 0.673(14) 1 d G U P B 2
H153 H 0.295753 0.981237 0.104880 0.188 Uiso 0.673(14) 1 calc R U P B 2
C154 C 0.3328(10) 0.9223(10) 0.0390(10) 0.155(6) Uani 0.673(14) 1 d G U P B 2
H154 H 0.278455 0.899073 0.006180 0.186 Uiso 0.673(14) 1 calc R U P B 2
C155 C 0.4021(12) 0.9074(8) 0.0284(8) 0.166(5) Uani 1 1 d G U . B 2
H155 H 0.395066 0.874062 -0.011642 0.199 Uiso 1 1 calc R U . B 2
C63 C 0.8715(8) -0.1768(6) 0.9865(6) 0.091(2) Uani 1 1 d . U . . .
Mo2D Mo 0.7963(3) 0.1294(3) 0.7483(2) 0.0773(12) Uani 0.364(5) 1 d . U P A 2
N12D N 0.9037(14) 0.0714(12) 0.7849(11) 0.061(3) Uani 0.364(5) 1 d . U P A 2
N18D N 0.7504(13) -0.0211(12) 0.7998(11) 0.063(4) Uani 0.364(5) 1 d . U P A 2
N17D N 0.7227(14) 0.0249(12) 0.7421(12) 0.059(4) Uani 0.364(5) 1 d . U P A 2
N20D N 0.8311(11) 0.0752(10) 0.9065(9) 0.057(3) Uani 0.364(5) 1 d . U P A 2
N19D N 0.8164(14) 0.1346(11) 0.8668(11) 0.061(3) Uani 0.364(5) 1 d . U P A 2
B5 B 0.8352(17) 0.0007(15) 0.8710(14) 0.058(3) Uani 0.364(5) 1 d . U P A 2
C48D C 0.8193(14) 0.1912(13) 0.9092(12) 0.060(4) Uani 0.364(5) 1 d . U P A 2
H48D H 0.807811 0.237570 0.893602 0.072 Uiso 0.364(5) 1 calc R U P A 2
C49D C 0.8432(15) 0.1691(13) 0.9831(12) 0.066(4) Uani 0.364(5) 1 d . U P A 2
H49D H 0.852181 0.198128 1.026851 0.079 Uiso 0.364(5) 1 calc R U P A 2
C50D C 0.8508(15) 0.0959(13) 0.9785(12) 0.060(4) Uani 0.364(5) 1 d . U P A 2
H50D H 0.867093 0.066299 1.019000 0.072 Uiso 0.364(5) 1 calc R U P A 2
C45D C 0.6502(18) -0.0097(16) 0.6939(17) 0.064(5) Uani 0.364(5) 1 d . U P A 2
H45D H 0.616169 0.010783 0.651520 0.076 Uiso 0.364(5) 1 calc R U P A 2
C59D C 0.8399(15) -0.0640(13) 0.9251(12) 0.064(4) Uani 0.364(5) 1 d . U P A 2
C64D C 0.7898(17) -0.0695(14) 0.9654(13) 0.074(5) Uani 0.364(5) 1 d . U P A 2
H64D H 0.760714 -0.030768 0.962351 0.089 Uiso 0.364(5) 1 calc R U P A 2
C63D C 0.7762(18) -0.1245(16) 1.0101(15) 0.083(5) Uani 0.364(5) 1 d . U P A 2
C66D C 0.714(2) -0.125(2) 1.0439(19) 0.111(9) Uani 0.364(5) 1 d . U P A 2
H66D H 0.742034 -0.120439 1.098316 0.167 Uiso 0.364(5) 1 calc R U P A 2
H66E H 0.672664 -0.170436 1.027673 0.167 Uiso 0.364(5) 1 calc R U P A 2
H66F H 0.686438 -0.083224 1.028219 0.167 Uiso 0.364(5) 1 calc R U P A 2
C35D C 1.0433(17) 0.0675(14) 0.7943(14) 0.063(4) Uani 0.364(5) 1 d . U P A 2
H35D H 1.088213 0.083193 0.778784 0.075 Uiso 0.364(5) 1 calc R U P A 2
C36D C 1.0531(16) 0.0233(14) 0.8522(13) 0.061(4) Uani 0.364(5) 1 d . U P A 2
H36D H 1.102761 0.004766 0.873537 0.073 Uiso 0.364(5) 1 calc R U P A 2
C37D C 0.9920(14) 0.0062(12) 0.8785(12) 0.059(4) Uani 0.364(5) 1 d . U P A 2
H37D H 1.002315 -0.017385 0.923414 0.071 Uiso 0.364(5) 1 calc R U P A 2
C38D C 0.9129(14) 0.0231(12) 0.8400(11) 0.055(3) Uani 0.364(5) 1 d . U P A 2
C34D C 0.966(2) 0.0898(17) 0.7576(16) 0.066(4) Uani 0.364(5) 1 d . U P A 2
C47D C 0.6955(17) -0.0842(16) 0.7828(16) 0.067(5) Uani 0.364(5) 1 d . U P A 2
H47D H 0.698758 -0.125398 0.811596 0.080 Uiso 0.364(5) 1 calc R U P A 2
C60D C 0.891(2) -0.1190(17) 0.935(2) 0.084(5) Uani 0.364(5) 1 d . U P A 2
H60D H 0.931243 -0.119485 0.913080 0.101 Uiso 0.364(5) 1 calc R U P A 2
C62D C 0.819(2) -0.1721(19) 1.0134(19) 0.094(5) Uani 0.364(5) 1 d . U P A 2
H62D H 0.809332 -0.211711 1.041493 0.112 Uiso 0.364(5) 1 calc R U P A 2
C46D C 0.6304(19) -0.0783(18) 0.7126(19) 0.072(6) Uani 0.364(5) 1 d . U P A 2
H46D H 0.583144 -0.114917 0.685109 0.087 Uiso 0.364(5) 1 calc R U P A 2
C130 C 0.069(3) 0.238(3) 1.016(3) 0.17(2) Uani 0.364(5) 1 d . U P A 2
H13A H 0.099677 0.287791 1.018890 0.251 Uiso 0.364(5) 1 calc R U P A 2
H13B H 0.054303 0.232017 1.060288 0.251 Uiso 0.364(5) 1 calc R U P A 2
H13C H 0.017477 0.229185 0.971242 0.251 Uiso 0.364(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.695(7) . ?
Al1 O2 1.685(7) . ?
Al1 O3 1.712(6) . ?
Al1 O4 1.706(6) . ?
F1 C67 1.348(15) . ?
O1 C68 1.328(11) . ?
Mo1 N10 1.915(8) . ?
Mo1 N6 2.111(6) . ?
Mo1 N8 2.133(7) . ?
Mo1 N1 2.157(7) . ?
Mo1 N2 2.149(6) . ?
Mo1 N4 2.138(6) . ?
F2 C70 1.240(18) . ?
O2 C69 1.312(11) . ?
B3 N16 1.599(12) . ?
B3 N14 1.561(13) . ?
B3 C34 1.564(18) . ?
B3 C51 1.603(16) . ?
B3 C34D 1.80(3) . ?
F3 C67 1.259(17) . ?
O3 C71 1.327(11) . ?
B2 N7 1.569(12) . ?
B2 N9 1.590(13) . ?
B2 C5 1.611(13) . ?
B2 C26 1.621(14) . ?
F4 C67 1.399(18) . ?
O4 C73 1.343(10) . ?
B1 N3 1.588(13) . ?
B1 N5 1.577(12) . ?
B1 C1 1.627(13) . ?
B1 C18 1.627(13) . ?
F5 C72 1.23(2) . ?
F6 C74 1.248(16) . ?
N15 N16 1.373(10) . ?
N15 Mo2 2.037(7) . ?
N15 C42 1.332(10) . ?
N15 Mo2D 2.302(9) . ?
F7 C75 1.268(16) . ?
N16 C44 1.335(12) . ?
F8 C70 1.356(18) . ?
N14 N13 1.355(10) . ?
N14 C41 1.345(10) . ?
Mo2 N17 2.109(11) . ?
Mo2 N19 2.124(10) . ?
Mo2 N12 2.209(11) . ?
Mo2 N11 1.936(9) . ?
Mo2 N13 2.159(7) . ?
N17 N18 1.351(14) . ?
N17 C45 1.327(17) . ?
N18 C47 1.340(17) . ?
N18 B4 1.584(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.34(2) . ?
C47 H47 0.9500 . ?
B4 N20 1.585(18) . ?
B4 C59 1.605(18) . ?
B4 C38 1.60(2) . ?
N20 N19 1.411(14) . ?
N20 C50 1.365(15) . ?
N19 C48 1.342(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(19) . ?
C50 H50 0.9500 . ?
C59 C64 1.34(2) . ?
C59 C60 1.401(19) . ?
C64 H64 0.9500 . ?
C64 C63 1.438(19) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C63 1.51(2) . ?
C62 H62 0.9500 . ?
C62 C61 1.35(2) . ?
C62 C63 1.32(2) . ?
C61 C65 1.50(2) . ?
C61 C60 1.399(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C60 H60 0.9500 . ?
N12 C38 1.381(16) . ?
N12 C34 1.38(2) . ?
C38 C37 1.403(17) . ?
C37 H37 0.9500 . ?
C37 C36 1.40(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.346(19) . ?
C35 H35 0.9500 . ?
C35 C34 1.397(19) . ?
N11 N10 1.122(11) . ?
F9 C70 1.428(19) . ?
N13 C39 1.334(11) . ?
N13 Mo2D 2.164(8) . ?
F10 C76 1.16(2) . ?
F11 C77 1.16(2) . ?
N10 Mo2D 2.550(10) . ?
F12 C72 1.44(2) . ?
N6 N7 1.385(9) . ?
N6 C12 1.334(11) . ?
F13 C72 1.62(3) . ?
N7 C14 1.346(10) . ?
F14 C78 1.248(17) . ?
N8 N9 1.375(11) . ?
N8 C15 1.327(12) . ?
F15 C74 1.289(14) . ?
N9 C17 1.344(12) . ?
F16 C74 1.601(18) . ?
N1 C5 1.386(11) . ?
N1 C1 1.367(10) . ?
F17 C75 1.300(15) . ?
N2 N3 1.395(10) . ?
N2 C6 1.309(12) . ?
F18 C75 1.355(17) . ?
N3 C8 1.334(12) . ?
F19 C76 1.413(19) . ?
N4 N5 1.359(8) . ?
N4 C9 1.316(10) . ?
F20 C77 1.299(17) . ?
N5 C11 1.329(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.337(13) . ?
F21 C77 1.69(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(13) . ?
F22 C78 1.328(16) . ?
C44 H44 0.9500 . ?
F23 C78 1.63(2) 2_666 ?
C41 H41 0.9500 . ?
C41 C40 1.383(15) . ?
F24 C79 1.44(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(13) . ?
F25 C79 1.32(2) . ?
C39 H39 0.9500 . ?
F26 C79 1.24(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(13) . ?
F27 C80 1.61(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(14) . ?
F28 C80 1.226(19) . ?
C14 H14 0.9500 . ?
F29 C80 1.333(19) . ?
C51 C52 1.404(14) . ?
C51 C56 1.395(14) . ?
F30 C81 1.43(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(17) . ?
F31 C81 1.20(2) . ?
C53 C54 1.356(17) . ?
C53 C57 1.501(17) . ?
F32 C81 1.361(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.412(16) . ?
F33 C76 1.71(2) . ?
C55 C56 1.370(16) . ?
C55 C58 1.510(16) . ?
F34 C88 1.44(2) 2_666 ?
C56 H56 0.9500 . ?
F35 C88 1.32(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.362(18) . ?
F36 C88 1.26(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.434(18) . ?
C15 H15 0.9500 . ?
C5 C4 1.423(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.345(14) . ?
C2 H2 0.9500 . ?
C2 C1 1.395(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(16) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.374(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(11) . ?
C9 H9 0.9500 . ?
C26 C27 1.415(14) . ?
C26 C31 1.394(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(14) . ?
C28 C29 1.389(15) . ?
C28 C32 1.533(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(14) . ?
C30 C31 1.389(13) . ?
C30 C33 1.511(14) . ?
C31 H31 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C18 C23 1.376(12) . ?
C18 C19 1.363(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.406(14) . ?
C22 C21 1.375(15) . ?
C22 C25 1.487(15) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(15) . ?
C20 C19 1.382(13) . ?
C20 C24 1.512(16) . ?
C19 H19 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C67 C68 1.535(19) . ?
C68 C79 1.57(2) 2_666 ?
C68 C81 1.56(2) . ?
C69 C70 1.515(18) . ?
C69 C75 1.574(16) . ?
C69 C88 1.52(2) 2_666 ?
C71 C72 1.64(2) 2_666 ?
C71 C76 1.63(2) . ?
C71 C77 1.55(2) 2_666 ?
C73 C74 1.516(16) . ?
C73 C78 1.518(17) . ?
C73 C80 1.52(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C86 1.33(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C82 C96 1.3900 . ?
C83 H83 0.9500 . ?
C83 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C96 1.3900 . ?
C96 H96 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C90 1.80(6) . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C117 C116 1.51(5) . ?
C117 C121 1.47(5) . ?
C115 C116 1.25(5) . ?
C115 C120 1.34(2) . ?
C116 C120 1.99(6) . ?
C122 C123 1.95(4) 2_767 ?
C122 C123 1.308(17) . ?
C122 C125 1.37(3) . ?
C123 C123 1.97(5) 2_767 ?
C123 C125 1.63(4) 2_767 ?
C123 C142 1.329(17) . ?
C141 C118 1.416(18) . ?
C118 C119 1.376(18) . ?
C118 C124 1.89(4) 2_676 ?
C119 C124 1.45(3) . ?
C125 C142 1.78(4) 2_767 ?
C140 C126 1.357(18) . ?
C140 C128 1.08(5) 2_676 ?
C126 C126 1.75(5) 2_676 ?
C126 C127 1.17(2) . ?
C126 C127 1.75(4) 2_676 ?
C126 C128 1.48(4) 2_676 ?
C127 C128 1.50(3) . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 H15C 0.9800 . ?
C156 C150 1.49(3) . ?
C150 C151 1.3900 . ?
C150 C155 1.3900 . ?
C151 H151 0.9500 . ?
C151 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C155 1.3900 . ?
C155 H155 0.9500 . ?
C63 C60D 1.56(4) . ?
C63 C62D 1.24(4) . ?
C63 C130 1.71(6) 2_657 ?
Mo2D N12D 2.24(2) . ?
Mo2D N17D 2.11(2) . ?
Mo2D N19D 2.19(2) . ?
N12D C38D 1.38(3) . ?
N12D C34D 1.38(4) . ?
N18D N17D 1.41(3) . ?
N18D B5 1.59(3) . ?
N18D C47D 1.33(3) . ?
N17D C45D 1.31(3) . ?
N20D N19D 1.36(3) . ?
N20D B5 1.57(3) . ?
N20D C50D 1.34(3) . ?
N19D C48D 1.32(3) . ?
B5 C59D 1.60(3) . ?
B5 C38D 1.68(3) . ?
C48D H48D 0.9500 . ?
C48D C49D 1.42(3) . ?
C49D H49D 0.9500 . ?
C49D C50D 1.40(3) . ?
C50D H50D 0.9500 . ?
C45D H45D 0.9500 . ?
C45D C46D 1.35(4) . ?
C59D C64D 1.38(3) . ?
C59D C60D 1.46(4) . ?
C64D H64D 0.9500 . ?
C64D C63D 1.39(3) . ?
C63D C66D 1.48(4) . ?
C63D C62D 1.26(4) . ?
C66D H66D 0.9800 . ?
C66D H66E 0.9800 . ?
C66D H66F 0.9800 . ?
C35D H35D 0.9500 . ?
C35D C36D 1.38(3) . ?
C35D C34D 1.43(4) . ?
C36D H36D 0.9500 . ?
C36D C37D 1.35(3) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.41(3) . ?
C47D H47D 0.9500 . ?
C47D C46D 1.44(4) . ?
C60D H60D 0.9500 . ?
C62D H62D 0.9500 . ?
C46D H46D 0.9500 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 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 Al1 O3 107.4(4) . . ?
O1 Al1 O4 109.6(4) . . ?
O2 Al1 O1 108.9(5) . . ?
O2 Al1 O3 110.1(4) . . ?
O2 Al1 O4 110.6(4) . . ?
O4 Al1 O3 110.2(3) . . ?
C68 O1 Al1 158.8(9) . . ?
N10 Mo1 N6 96.9(3) . . ?
N10 Mo1 N8 96.8(3) . . ?
N10 Mo1 N1 175.6(3) . . ?
N10 Mo1 N2 91.0(3) . . ?
N10 Mo1 N4 90.9(3) . . ?
N6 Mo1 N8 85.7(2) . . ?
N6 Mo1 N1 86.3(2) . . ?
N6 Mo1 N2 171.8(3) . . ?
N6 Mo1 N4 92.6(2) . . ?
N8 Mo1 N1 86.3(3) . . ?
N8 Mo1 N2 95.5(3) . . ?
N8 Mo1 N4 172.2(3) . . ?
N2 Mo1 N1 85.6(3) . . ?
N4 Mo1 N1 86.0(3) . . ?
N4 Mo1 N2 85.1(2) . . ?
C69 O2 Al1 161.6(8) . . ?
N16 B3 C51 105.2(8) . . ?
N16 B3 C34D 107.0(12) . . ?
N14 B3 N16 106.8(8) . . ?
N14 B3 C34 109.0(9) . . ?
N14 B3 C51 114.5(8) . . ?
N14 B3 C34D 92.9(12) . . ?
C34 B3 N16 110.5(9) . . ?
C34 B3 C51 110.7(10) . . ?
C51 B3 C34D 128.7(13) . . ?
C71 O3 Al1 154.3(7) . . ?
N7 B2 N9 108.3(8) . . ?
N7 B2 C5 110.1(7) . . ?
N7 B2 C26 103.6(7) . . ?
N9 B2 C5 103.7(7) . . ?
N9 B2 C26 111.8(8) . . ?
C5 B2 C26 119.0(8) . . ?
C73 O4 Al1 153.0(7) . . ?
N3 B1 C1 106.4(7) . . ?
N3 B1 C18 116.0(7) . . ?
N5 B1 N3 103.4(7) . . ?
N5 B1 C1 111.5(7) . . ?
N5 B1 C18 109.6(7) . . ?
C18 B1 C1 109.8(8) . . ?
N16 N15 Mo2 116.4(5) . . ?
N16 N15 Mo2D 123.5(5) . . ?
C42 N15 N16 107.5(7) . . ?
C42 N15 Mo2 136.1(7) . . ?
C42 N15 Mo2D 127.9(7) . . ?
N15 N16 B3 123.1(7) . . ?
C44 N16 B3 129.4(8) . . ?
C44 N16 N15 107.4(7) . . ?
N13 N14 B3 118.9(7) . . ?
C41 N14 B3 131.6(9) . . ?
C41 N14 N13 108.6(8) . . ?
N15 Mo2 N17 94.9(4) . . ?
N15 Mo2 N19 172.6(4) . . ?
N15 Mo2 N12 86.8(4) . . ?
N15 Mo2 N13 86.1(3) . . ?
N17 Mo2 N19 84.3(4) . . ?
N17 Mo2 N12 85.7(4) . . ?
N17 Mo2 N13 173.3(3) . . ?
N19 Mo2 N12 85.8(4) . . ?
N19 Mo2 N13 93.9(3) . . ?
N11 Mo2 N15 90.8(3) . . ?
N11 Mo2 N17 97.0(4) . . ?
N11 Mo2 N19 96.6(4) . . ?
N11 Mo2 N12 176.5(4) . . ?
N11 Mo2 N13 89.6(3) . . ?
N13 Mo2 N12 87.7(4) . . ?
N18 N17 Mo2 120.1(8) . . ?
C45 N17 Mo2 133.6(9) . . ?
C45 N17 N18 106.3(10) . . ?
N17 N18 B4 122.7(9) . . ?
C47 N18 N17 109.0(10) . . ?
C47 N18 B4 128.2(10) . . ?
N17 C45 H45 124.9 . . ?
N17 C45 C46 110.1(13) . . ?
C46 C45 H45 124.9 . . ?
C45 C46 H46 127.3 . . ?
C47 C46 C45 105.5(13) . . ?
C47 C46 H46 127.3 . . ?
N18 C47 H47 125.5 . . ?
C46 C47 N18 109.1(13) . . ?
C46 C47 H47 125.5 . . ?
N18 B4 N20 103.9(10) . . ?
N18 B4 C59 105.2(10) . . ?
N18 B4 C38 112.2(10) . . ?
N20 B4 C59 116.8(11) . . ?
N20 B4 C38 102.9(10) . . ?
C38 B4 C59 115.4(11) . . ?
N19 N20 B4 120.9(9) . . ?
C50 N20 B4 130.3(10) . . ?
C50 N20 N19 108.1(10) . . ?
N20 N19 Mo2 119.2(8) . . ?
C48 N19 Mo2 133.4(9) . . ?
C48 N19 N20 106.3(10) . . ?
N19 C48 H48 124.7 . . ?
N19 C48 C49 110.6(12) . . ?
C49 C48 H48 124.7 . . ?
C48 C49 H49 127.0 . . ?
C50 C49 C48 106.0(12) . . ?
C50 C49 H49 127.0 . . ?
N20 C50 C49 108.6(11) . . ?
N20 C50 H50 125.7 . . ?
C49 C50 H50 125.7 . . ?
C64 C59 B4 123.8(13) . . ?
C64 C59 C60 116.6(14) . . ?
C60 C59 B4 119.4(13) . . ?
C59 C64 H64 119.9 . . ?
C59 C64 C63 120.2(16) . . ?
C63 C64 H64 119.9 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(14) . . ?
C62 C61 C65 121.4(15) . . ?
C62 C61 C60 118.0(14) . . ?
C60 C61 C65 120.6(15) . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59 C60 H60 118.5 . . ?
C61 C60 C59 122.9(14) . . ?
C61 C60 H60 118.5 . . ?
C38 N12 Mo2 119.6(10) . . ?
C34 N12 Mo2 119.5(8) . . ?
C34 N12 C38 119.7(11) . . ?
N12 C38 B4 119.3(11) . . ?
N12 C38 C37 119.3(13) . . ?
C37 C38 B4 121.2(11) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.1(12) . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(13) . . ?
C35 C36 H36 120.2 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.5(15) . . ?
C34 C35 H35 119.7 . . ?
N12 C34 B3 115.5(11) . . ?
N12 C34 C35 120.6(13) . . ?
C35 C34 B3 123.3(13) . . ?
N10 N11 Mo2 175.1(7) . . ?
N14 N13 Mo2 118.5(5) . . ?
N14 N13 Mo2D 132.6(6) . . ?
C39 N13 N14 107.1(7) . . ?
C39 N13 Mo2 132.6(7) . . ?
C39 N13 Mo2D 119.9(7) . . ?
Mo1 N10 Mo2D 168.1(3) . . ?
N11 N10 Mo1 173.0(7) . . ?
N7 N6 Mo1 118.4(5) . . ?
C12 N6 Mo1 135.0(6) . . ?
C12 N6 N7 106.3(7) . . ?
N6 N7 B2 121.6(6) . . ?
C14 N7 B2 130.5(8) . . ?
C14 N7 N6 107.8(7) . . ?
N9 N8 Mo1 120.4(5) . . ?
C15 N8 Mo1 130.7(8) . . ?
C15 N8 N9 108.1(9) . . ?
N8 N9 B2 119.1(7) . . ?
C17 N9 B2 129.7(9) . . ?
C17 N9 N8 110.5(9) . . ?
C5 N1 Mo1 119.3(6) . . ?
C1 N1 Mo1 117.7(6) . . ?
C1 N1 C5 121.9(7) . . ?
N3 N2 Mo1 119.9(5) . . ?
C6 N2 Mo1 131.7(7) . . ?
C6 N2 N3 106.7(7) . . ?
N2 N3 B1 118.4(6) . . ?
C8 N3 B1 133.9(8) . . ?
C8 N3 N2 107.6(8) . . ?
N5 N4 Mo1 121.1(5) . . ?
C9 N4 Mo1 130.9(5) . . ?
C9 N4 N5 107.5(6) . . ?
N4 N5 B1 119.6(6) . . ?
C11 N5 B1 131.4(7) . . ?
C11 N5 N4 108.7(6) . . ?
N15 C42 H42 124.6 . . ?
N15 C42 C43 110.8(9) . . ?
C43 C42 H42 124.6 . . ?
C42 C43 H43 127.3 . . ?
C42 C43 C44 105.5(9) . . ?
C44 C43 H43 127.3 . . ?
N16 C44 C43 108.8(9) . . ?
N16 C44 H44 125.6 . . ?
C43 C44 H44 125.6 . . ?
N14 C41 H41 125.5 . . ?
N14 C41 C40 108.9(9) . . ?
C40 C41 H41 125.5 . . ?
C41 C40 H40 127.7 . . ?
C39 C40 C41 104.5(8) . . ?
C39 C40 H40 127.7 . . ?
N13 C39 C40 110.7(10) . . ?
N13 C39 H39 124.6 . . ?
C40 C39 H39 124.6 . . ?
N6 C12 H12 124.6 . . ?
N6 C12 C13 110.8(9) . . ?
C13 C12 H12 124.6 . . ?
C12 C13 H13 126.9 . . ?
C12 C13 C14 106.2(8) . . ?
C14 C13 H13 126.9 . . ?
N7 C14 C13 108.9(8) . . ?
N7 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
C52 C51 B3 120.8(9) . . ?
C56 C51 B3 122.3(9) . . ?
C56 C51 C52 116.2(11) . . ?
C51 C52 H52 117.9 . . ?
C53 C52 C51 124.3(11) . . ?
C53 C52 H52 117.9 . . ?
C52 C53 C57 120.3(12) . . ?
C54 C53 C52 116.6(12) . . ?
C54 C53 C57 123.1(13) . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.6(13) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C58 119.5(12) . . ?
C56 C55 C54 118.6(11) . . ?
C56 C55 C58 121.9(12) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.6(11) . . ?
C55 C56 H56 119.2 . . ?
N9 C17 H17 126.6 . . ?
N9 C17 C16 106.8(11) . . ?
C16 C17 H17 126.6 . . ?
C17 C16 H16 126.2 . . ?
C17 C16 C15 107.6(11) . . ?
C15 C16 H16 126.2 . . ?
N8 C15 C16 106.9(12) . . ?
N8 C15 H15 126.5 . . ?
C16 C15 H15 126.5 . . ?
N1 C5 B2 118.3(8) . . ?
N1 C5 C4 118.1(8) . . ?
C4 C5 B2 123.2(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(10) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.4(10) . . ?
C2 C3 H3 119.3 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.2(9) . . ?
C1 C2 H2 119.4 . . ?
N1 C1 B1 121.3(7) . . ?
N1 C1 C2 118.3(8) . . ?
C2 C1 B1 120.3(8) . . ?
N2 C6 H6 124.7 . . ?
N2 C6 C7 110.5(10) . . ?
C7 C6 H6 124.7 . . ?
C6 C7 H7 127.2 . . ?
C8 C7 C6 105.6(10) . . ?
C8 C7 H7 127.2 . . ?
N3 C8 C7 109.5(10) . . ?
N3 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
N5 C11 H11 125.3 . . ?
N5 C11 C10 109.4(7) . . ?
C10 C11 H11 125.3 . . ?
C11 C10 H10 127.9 . . ?
C11 C10 C9 104.2(8) . . ?
C9 C10 H10 127.9 . . ?
N4 C9 C10 110.2(8) . . ?
N4 C9 H9 124.9 . . ?
C10 C9 H9 124.9 . . ?
C27 C26 B2 122.1(9) . . ?
C31 C26 B2 120.8(9) . . ?
C31 C26 C27 116.5(9) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(10) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 118.3(10) . . ?
C27 C28 C32 120.7(11) . . ?
C29 C28 C32 121.0(10) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(10) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.4(9) . . ?
C29 C30 C33 121.9(9) . . ?
C31 C30 C33 119.8(9) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 C26 122.4(9) . . ?
C30 C31 H31 118.8 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 . . ?
C23 C18 B1 126.8(9) . . ?
C19 C18 B1 116.5(8) . . ?
C19 C18 C23 116.1(9) . . ?
C18 C23 H23 118.4 . . ?
C18 C23 C22 123.1(10) . . ?
C22 C23 H23 118.4 . . ?
C23 C22 C25 120.8(11) . . ?
C21 C22 C23 117.5(10) . . ?
C21 C22 C25 121.8(10) . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.0(10) . . ?
C20 C21 H21 119.5 . . ?
C21 C20 C19 118.5(10) . . ?
C21 C20 C24 119.8(10) . . ?
C19 C20 C24 121.5(10) . . ?
C18 C19 C20 123.6(9) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C67 F4 109.8(13) . . ?
F1 C67 C68 113.2(13) . . ?
F3 C67 F1 106.8(14) . . ?
F3 C67 F4 108.6(15) . . ?
F3 C67 C68 115.8(12) . . ?
F4 C67 C68 102.4(13) . . ?
O1 C68 C67 111.1(10) . . ?
O1 C68 C79 111.7(12) . 2_666 ?
O1 C68 C81 107.9(11) . . ?
C67 C68 C79 106.8(13) . 2_666 ?
C67 C68 C81 110.7(12) . . ?
C81 C68 C79 108.6(14) . 2_666 ?
O2 C69 C70 107.3(11) . . ?
O2 C69 C75 109.5(9) . . ?
O2 C69 C88 110.0(12) . 2_666 ?
C70 C69 C75 112.0(11) . . ?
C70 C69 C88 111.6(12) . 2_666 ?
C88 C69 C75 106.4(12) 2_666 . ?
F2 C70 F8 108.9(15) . . ?
F2 C70 F9 114.2(16) . . ?
F2 C70 C69 115.2(14) . . ?
F8 C70 F9 104.3(14) . . ?
F8 C70 C69 110.1(14) . . ?
F9 C70 C69 103.4(12) . . ?
O3 C71 C72 106.5(10) . 2_666 ?
O3 C71 C76 106.1(10) . . ?
O3 C71 C77 107.8(11) . 2_666 ?
C76 C71 C72 115.9(14) . 2_666 ?
C77 C71 C72 104.1(14) 2_666 2_666 ?
C77 C71 C76 115.9(13) 2_666 . ?
F5 C72 F12 106.0(18) . . ?
F5 C72 F13 126(2) . . ?
F5 C72 C71 111.3(15) . 2_666 ?
F12 C72 F13 114.3(13) . . ?
F12 C72 C71 100.8(16) . 2_666 ?
F13 C72 C71 95.2(13) . 2_666 ?
O4 C73 C74 111.8(9) . . ?
O4 C73 C78 108.5(10) . . ?
O4 C73 C80 107.8(10) . . ?
C74 C73 C78 108.6(12) . . ?
C74 C73 C80 112.9(12) . . ?
C80 C73 C78 107.1(13) . . ?
F6 C74 F15 113.8(13) . . ?
F6 C74 F16 106.0(12) . . ?
F6 C74 C73 116.8(12) . . ?
F15 C74 F16 103.2(12) . . ?
F15 C74 C73 116.8(12) . . ?
C73 C74 F16 96.8(10) . . ?
F7 C75 F17 108.9(12) . . ?
F7 C75 F18 107.6(13) . . ?
F7 C75 C69 111.0(11) . . ?
F17 C75 F18 109.6(13) . . ?
F17 C75 C69 111.0(11) . . ?
F18 C75 C69 108.6(11) . . ?
F10 C76 F19 112.2(18) . . ?
F10 C76 F33 122.5(17) . . ?
F10 C76 C71 114.1(16) . . ?
F19 C76 F33 113.1(13) . . ?
F19 C76 C71 101.8(13) . . ?
C71 C76 F33 89.0(11) . . ?
F11 C77 F20 122.8(19) . . ?
F11 C77 F21 96.5(17) . . ?
F11 C77 C71 122.9(15) . 2_666 ?
F20 C77 F21 101.1(16) . . ?
F20 C77 C71 110.8(16) . 2_666 ?
C71 C77 F21 90.9(13) 2_666 . ?
F14 C78 F22 114.4(13) . . ?
F14 C78 F23 103.9(14) . 2_666 ?
F14 C78 C73 119.5(14) . . ?
F22 C78 F23 106.0(14) . 2_666 ?
F22 C78 C73 114.0(13) . . ?
C73 C78 F23 95.5(12) . 2_666 ?
F24 C79 C68 100.2(16) . 2_666 ?
F25 C79 F24 106.1(19) . . ?
F25 C79 C68 106.7(17) . 2_666 ?
F26 C79 F24 114(2) . . ?
F26 C79 F25 115(2) . . ?
F26 C79 C68 113.4(19) . 2_666 ?
F28 C80 F27 113.6(16) . . ?
F28 C80 F29 111.0(17) . . ?
F28 C80 C73 117.3(15) . . ?
F29 C80 F27 106.9(14) . . ?
F29 C80 C73 110.4(15) . . ?
C73 C80 F27 96.5(12) . . ?
F30 C81 C68 100.7(14) . . ?
F31 C81 F30 116(2) . . ?
F31 C81 F32 116.3(19) . . ?
F31 C81 C68 112.5(17) . . ?
F32 C81 F30 101.5(15) . . ?
F32 C81 C68 107.7(15) . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C84 H84A 109.5 . . ?
C86 C84 H84B 109.5 . . ?
C86 C84 H84C 109.5 . . ?
F34 C88 C69 103.6(15) 2_666 2_666 ?
F35 C88 F34 104.1(16) . 2_666 ?
F35 C88 C69 112.2(16) . 2_666 ?
F36 C88 F34 105.3(17) . 2_666 ?
F36 C88 F35 117(2) . . ?
F36 C88 C69 113.2(17) . 2_666 ?
C83 C82 H82 120.0 . . ?
C83 C82 C96 120.0 . . ?
C96 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C85 120.0 . . ?
C85 C83 H83 120.0 . . ?
C83 C85 H85 120.0 . . ?
C86 C85 C83 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C86 C85 113(2) . . ?
C84 C86 C87 127(2) . . ?
C85 C86 C87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C96 C87 C86 120.0 . . ?
C96 C87 H87 120.0 . . ?
C82 C96 H96 120.0 . . ?
C87 C96 C82 120.0 . . ?
C87 C96 H96 120.0 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
C91 C90 C89 100(3) . . ?
C91 C90 C95 120.0 . . ?
C95 C90 C89 140(3) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C90 C95 H95 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
C121 C117 C116 125(3) . . ?
C116 C115 C120 100(4) . . ?
C117 C116 C120 86(3) . . ?
C115 C116 C117 128(4) . . ?
C115 C116 C120 42(2) . . ?
C115 C120 C116 38(2) . . ?
C123 C122 C123 71(3) . 2_767 ?
C123 C122 C125 126(3) . . ?
C125 C122 C123 55.5(18) . 2_767 ?
C122 C123 C122 109(3) . 2_767 ?
C122 C123 C123 70(2) . 2_767 ?
C122 C123 C123 38.9(10) 2_767 2_767 ?
C122 C123 C125 151(3) . 2_767 ?
C122 C123 C142 134(3) . . ?
C125 C123 C122 43.8(14) 2_767 2_767 ?
C125 C123 C123 82(2) 2_767 2_767 ?
C142 C123 C122 117(3) . 2_767 ?
C142 C123 C123 155(3) . 2_767 ?
C142 C123 C125 73(2) . 2_767 ?
C141 C118 C124 136(2) . 2_676 ?
C119 C118 C141 130(3) . . ?
C119 C118 C124 94.4(17) . 2_676 ?
C118 C119 C124 124(2) . . ?
C119 C124 C118 141.8(19) . 2_676 ?
C122 C125 C123 81(2) . 2_767 ?
C122 C125 C142 126(3) . 2_767 ?
C123 C125 C142 45.7(11) 2_767 2_767 ?
C128 C140 C126 74(3) 2_676 . ?
C127 C126 C140 152(3) . . ?
C126 C127 C128 124(3) . . ?
C140 C128 C127 134(3) 2_676 . ?
C126 C128 C127 71.9(19) 2_676 . ?
C123 C142 C125 61(2) . 2_767 ?
H15A C156 H15B 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
C150 C156 H15A 109.5 . . ?
C150 C156 H15B 109.5 . . ?
C150 C156 H15C 109.5 . . ?
C151 C150 C156 125.0(18) . . ?
C151 C150 C155 120.0 . . ?
C155 C150 C156 115.0(18) . . ?
C150 C151 H151 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C151 C152 C153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 H154 120.0 . . ?
C153 C154 C155 120.0 . . ?
C155 C154 H154 120.0 . . ?
C150 C155 H155 120.0 . . ?
C154 C155 C150 120.0 . . ?
C154 C155 H155 120.0 . . ?
C64 C63 C66 117.9(14) . . ?
C64 C63 C130 130(2) . 2_657 ?
C66 C63 C130 107(2) . 2_657 ?
C62 C63 C64 121.0(13) . . ?
C62 C63 C66 121.0(13) . . ?
C62 C63 C130 26(2) . 2_657 ?
C60D C63 C130 102(2) . 2_657 ?
C62D C63 C60D 121(2) . . ?
C62D C63 C130 137(3) . 2_657 ?
N15 Mo2D N10 98.0(3) . . ?
N13 Mo2D N15 79.7(3) . . ?
N13 Mo2D N10 102.4(3) . . ?
N13 Mo2D N12D 76.8(6) . . ?
N13 Mo2D N19D 98.2(6) . . ?
N12D Mo2D N15 81.9(6) . . ?
N12D Mo2D N10 179.2(6) . . ?
N17D Mo2D N15 92.3(6) . . ?
N17D Mo2D N13 160.9(7) . . ?
N17D Mo2D N10 95.9(7) . . ?
N17D Mo2D N12D 85.0(8) . . ?
N17D Mo2D N19D 85.2(8) . . ?
N19D Mo2D N15 165.8(7) . . ?
N19D Mo2D N10 96.2(6) . . ?
N19D Mo2D N12D 83.9(8) . . ?
C38D N12D Mo2D 121.0(17) . . ?
C34D N12D Mo2D 119.2(17) . . ?
C34D N12D C38D 119(2) . . ?
N17D N18D B5 123.9(19) . . ?
C47D N18D N17D 108(2) . . ?
C47D N18D B5 128(2) . . ?
N18D N17D Mo2D 119.2(15) . . ?
C45D N17D Mo2D 133(2) . . ?
C45D N17D N18D 108(2) . . ?
N19D N20D B5 122.6(18) . . ?
C50D N20D N19D 107.9(19) . . ?
C50D N20D B5 129(2) . . ?
N20D N19D Mo2D 120.5(15) . . ?
C48D N19D Mo2D 128.1(17) . . ?
C48D N19D N20D 111(2) . . ?
N18D B5 C59D 107.9(19) . . ?
N18D B5 C38D 107.5(18) . . ?
N20D B5 N18D 106(2) . . ?
N20D B5 C59D 113.2(19) . . ?
N20D B5 C38D 104.2(18) . . ?
C59D B5 C38D 118(2) . . ?
N19D C48D H48D 126.9 . . ?
N19D C48D C49D 106(2) . . ?
C49D C48D H48D 126.9 . . ?
C48D C49D H49D 126.9 . . ?
C50D C49D C48D 106(2) . . ?
C50D C49D H49D 126.9 . . ?
N20D C50D C49D 108(2) . . ?
N20D C50D H50D 126.1 . . ?
C49D C50D H50D 126.1 . . ?
N17D C45D H45D 124.5 . . ?
N17D C45D C46D 111(3) . . ?
C46D C45D H45D 124.5 . . ?
C64D C59D B5 117(2) . . ?
C64D C59D C60D 117(3) . . ?
C60D C59D B5 126(2) . . ?
C59D C64D H64D 115.8 . . ?
C59D C64D C63D 128(3) . . ?
C63D C64D H64D 115.8 . . ?
C64D C63D C66D 121(3) . . ?
C62D C63D C64D 112(3) . . ?
C62D C63D C66D 127(3) . . ?
C63D C66D H66D 109.5 . . ?
C63D C66D H66E 109.5 . . ?
C63D C66D H66F 109.5 . . ?
H66D C66D H66E 109.5 . . ?
H66D C66D H66F 109.5 . . ?
H66E C66D H66F 109.5 . . ?
C36D C35D H35D 119.9 . . ?
C36D C35D C34D 120(3) . . ?
C34D C35D H35D 119.9 . . ?
C35D C36D H36D 120.0 . . ?
C37D C36D C35D 120(2) . . ?
C37D C36D H36D 120.0 . . ?
C36D C37D H37D 119.7 . . ?
C36D C37D C38D 121(2) . . ?
C38D C37D H37D 119.7 . . ?
N12D C38D B5 118(2) . . ?
N12D C38D C37D 119(2) . . ?
C37D C38D B5 121.4(19) . . ?
N12D C34D B3 126(2) . . ?
N12D C34D C35D 119(3) . . ?
C35D C34D B3 115(2) . . ?
N18D C47D H47D 126.5 . . ?
N18D C47D C46D 107(3) . . ?
C46D C47D H47D 126.5 . . ?
C63 C60D H60D 124.9 . . ?
C59D C60D C63 110(3) . . ?
C59D C60D H60D 124.9 . . ?
C63 C62D C63D 132(3) . . ?
C63 C62D H62D 114.2 . . ?
C63D C62D H62D 114.2 . . ?
C45D C46D C47D 106(3) . . ?
C45D C46D H46D 127.1 . . ?
C47D C46D H46D 127.1 . . ?
C63 C130 H13A 109.5 2_657 . ?
C63 C130 H13B 109.5 2_657 . ?
C63 C130 H13C 109.5 2_657 . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 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
Al1 O1 C68 C67 -32(3) . . . . ?
Al1 O1 C68 C79 87(2) . . . 2_666 ?
Al1 O1 C68 C81 -154(2) . . . . ?
Al1 O2 C69 C70 -157(2) . . . . ?
Al1 O2 C69 C75 -35(3) . . . . ?
Al1 O2 C69 C88 82(3) . . . 2_666 ?
Al1 O3 C71 C72 -8(2) . . . 2_666 ?
Al1 O3 C71 C76 115.7(17) . . . . ?
Al1 O3 C71 C77 -119.6(18) . . . 2_666 ?
Al1 O4 C73 C74 49(2) . . . . ?
Al1 O4 C73 C78 168.9(14) . . . . ?
Al1 O4 C73 C80 -75.4(18) . . . . ?
F1 C67 C68 O1 158.5(12) . . . . ?
F1 C67 C68 C79 36.5(18) . . . 2_666 ?
F1 C67 C68 C81 -81.6(16) . . . . ?
O1 Al1 O2 C69 128(3) . . . . ?
O1 Al1 O3 C71 50.1(18) . . . . ?
O1 Al1 O4 C73 109.1(15) . . . . ?
O1 C68 C81 F30 -78.6(13) . . . . ?
O1 C68 C81 F31 46(2) . . . . ?
O1 C68 C81 F32 175.6(13) . . . . ?
Mo1 N6 N7 B2 -3.8(9) . . . . ?
Mo1 N6 N7 C14 174.1(5) . . . . ?
Mo1 N6 C12 C13 -173.9(7) . . . . ?
Mo1 N8 N9 B2 1.6(10) . . . . ?
Mo1 N8 N9 C17 -169.2(7) . . . . ?
Mo1 N8 C15 C16 169.5(9) . . . . ?
Mo1 N1 C5 B2 -12.4(11) . . . . ?
Mo1 N1 C5 C4 160.8(8) . . . . ?
Mo1 N1 C1 B1 12.4(10) . . . . ?
Mo1 N1 C1 C2 -163.8(7) . . . . ?
Mo1 N2 N3 B1 12.4(10) . . . . ?
Mo1 N2 N3 C8 -164.6(7) . . . . ?
Mo1 N2 C6 C7 163.5(9) . . . . ?
Mo1 N4 N5 B1 -1.3(9) . . . . ?
Mo1 N4 N5 C11 172.8(5) . . . . ?
Mo1 N4 C9 C10 -172.8(6) . . . . ?
O2 Al1 O1 C68 -66(2) . . . . ?
O2 Al1 O3 C71 -68.4(18) . . . . ?
O2 Al1 O4 C73 -130.9(15) . . . . ?
O2 C69 C70 F2 -41.0(18) . . . . ?
O2 C69 C70 F8 -164.6(12) . . . . ?
O2 C69 C70 F9 84.3(14) . . . . ?
O2 C69 C75 F7 -39.3(15) . . . . ?
O2 C69 C75 F17 -160.6(12) . . . . ?
O2 C69 C75 F18 78.8(14) . . . . ?
B3 N16 C44 C43 179.6(8) . . . . ?
B3 N14 N13 Mo2 6.5(9) . . . . ?
B3 N14 N13 C39 173.3(7) . . . . ?
B3 N14 N13 Mo2D 0.7(11) . . . . ?
B3 N14 C41 C40 -171.1(9) . . . . ?
B3 C51 C52 C53 172.8(10) . . . . ?
B3 C51 C56 C55 -174.7(10) . . . . ?
F3 C67 C68 O1 34.7(18) . . . . ?
F3 C67 C68 C79 -87.4(17) . . . 2_666 ?
F3 C67 C68 C81 154.5(14) . . . . ?
O3 Al1 O1 C68 175(2) . . . . ?
O3 Al1 O2 C69 -115(3) . . . . ?
O3 Al1 O4 C73 -8.9(16) . . . . ?
O3 C71 C76 F10 45(2) . . . . ?
O3 C71 C76 F19 166.0(11) . . . . ?
O3 C71 C76 F33 -80.6(11) . . . . ?
B2 N7 C14 C13 179.4(9) . . . . ?
B2 N9 C17 C16 -172.0(11) . . . . ?
B2 C5 C4 C3 177.6(11) . . . . ?
B2 C26 C27 C28 174.6(10) . . . . ?
B2 C26 C31 C30 -173.5(9) . . . . ?
F4 C67 C68 O1 -83.4(14) . . . . ?
F4 C67 C68 C79 154.6(14) . . . 2_666 ?
F4 C67 C68 C81 36.5(15) . . . . ?
O4 Al1 O1 C68 55(2) . . . . ?
O4 Al1 O2 C69 7(3) . . . . ?
O4 Al1 O3 C71 169.4(17) . . . . ?
O4 C73 C74 F6 26.1(17) . . . . ?
O4 C73 C74 F15 165.7(12) . . . . ?
O4 C73 C74 F16 -85.7(11) . . . . ?
O4 C73 C78 F14 26(2) . . . . ?
O4 C73 C78 F22 166.7(13) . . . . ?
O4 C73 C78 F23 -83.0(11) . . . 2_666 ?
O4 C73 C80 F27 -83.6(12) . . . . ?
O4 C73 C80 F28 37.2(19) . . . . ?
O4 C73 C80 F29 165.7(12) . . . . ?
B1 N3 C8 C7 -178.9(11) . . . . ?
B1 N5 C11 C10 174.2(8) . . . . ?
B1 C18 C23 C22 -171.9(10) . . . . ?
B1 C18 C19 C20 173.5(10) . . . . ?
N15 N16 C44 C43 1.2(10) . . . . ?
N15 C42 C43 C44 0.2(12) . . . . ?
N16 B3 N14 N13 51.6(10) . . . . ?
N16 B3 N14 C41 -140.7(9) . . . . ?
N16 B3 C34 N12 -49.4(14) . . . . ?
N16 B3 C34 C35 138.9(13) . . . . ?
N16 B3 C51 C52 -81.6(11) . . . . ?
N16 B3 C51 C56 88.3(11) . . . . ?
N16 B3 C34D N12D -43(3) . . . . ?
N16 B3 C34D C35D 142(2) . . . . ?
N16 N15 C42 C43 0.5(10) . . . . ?
N14 B3 N16 N15 -58.2(10) . . . . ?
N14 B3 N16 C44 123.5(10) . . . . ?
N14 B3 C34 N12 67.7(13) . . . . ?
N14 B3 C34 C35 -104.0(14) . . . . ?
N14 B3 C51 C52 161.5(9) . . . . ?
N14 B3 C51 C56 -28.6(13) . . . . ?
N14 B3 C34D N12D 65(3) . . . . ?
N14 B3 C34D C35D -109(2) . . . . ?
N14 N13 C39 C40 -2.3(10) . . . . ?
N14 C41 C40 C39 1.1(11) . . . . ?
Mo2 N15 N16 B3 -0.8(9) . . . . ?
Mo2 N15 N16 C44 177.7(6) . . . . ?
Mo2 N15 C42 C43 -177.9(7) . . . . ?
Mo2 N17 N18 C47 178.1(9) . . . . ?
Mo2 N17 N18 B4 -4.7(16) . . . . ?
Mo2 N17 C45 C46 -177.8(11) . . . . ?
Mo2 N19 C48 C49 -165.7(10) . . . . ?
Mo2 N12 C38 B4 9.0(14) . . . . ?
Mo2 N12 C38 C37 -165.2(10) . . . . ?
Mo2 N12 C34 B3 -9.2(15) . . . . ?
Mo2 N12 C34 C35 162.7(10) . . . . ?
Mo2 N13 C39 C40 161.8(7) . . . . ?
N17 N18 C47 C46 1.1(18) . . . . ?
N17 N18 B4 N20 59.9(15) . . . . ?
N17 N18 B4 C59 -176.8(12) . . . . ?
N17 N18 B4 C38 -50.6(16) . . . . ?
N17 C45 C46 C47 -2.0(19) . . . . ?
N18 N17 C45 C46 2.7(17) . . . . ?
N18 B4 N20 N19 -52.5(14) . . . . ?
N18 B4 N20 C50 137.9(13) . . . . ?
N18 B4 C59 C64 -94.3(16) . . . . ?
N18 B4 C59 C60 80.5(15) . . . . ?
N18 B4 C38 N12 45.8(15) . . . . ?
N18 B4 C38 C37 -140.1(12) . . . . ?
C45 N17 N18 C47 -2.4(16) . . . . ?
C45 N17 N18 B4 174.9(12) . . . . ?
C45 C46 C47 N18 0.5(19) . . . . ?
C47 N18 B4 N20 -123.4(14) . . . . ?
C47 N18 B4 C59 -0.2(19) . . . . ?
C47 N18 B4 C38 126.1(14) . . . . ?
B4 N18 C47 C46 -175.9(14) . . . . ?
B4 N20 N19 Mo2 -5.7(14) . . . . ?
B4 N20 N19 C48 -175.9(12) . . . . ?
B4 N20 C50 C49 175.0(14) . . . . ?
B4 C59 C64 C63 177.2(12) . . . . ?
B4 C59 C60 C61 -175.4(12) . . . . ?
B4 C38 C37 C36 -172.1(12) . . . . ?
N20 B4 C59 C64 20(2) . . . . ?
N20 B4 C59 C60 -164.9(12) . . . . ?
N20 B4 C38 N12 -65.3(13) . . . . ?
N20 B4 C38 C37 108.7(13) . . . . ?
N20 N19 C48 C49 2.6(16) . . . . ?
N19 N20 C50 C49 4.3(16) . . . . ?
N19 C48 C49 C50 0.0(18) . . . . ?
C48 C49 C50 N20 -2.7(17) . . . . ?
C50 N20 N19 Mo2 166.0(8) . . . . ?
C50 N20 N19 C48 -4.2(14) . . . . ?
C59 B4 N20 N19 -167.8(11) . . . . ?
C59 B4 N20 C50 23(2) . . . . ?
C59 B4 C38 N12 166.3(10) . . . . ?
C59 B4 C38 C37 -19.7(17) . . . . ?
C59 C64 C63 C66 -178.8(16) . . . . ?
C59 C64 C63 C62 -3(2) . . . . ?
C64 C59 C60 C61 0(2) . . . . ?
C62 C61 C60 C59 -1(2) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
C61 C62 C63 C66 176.9(17) . . . . ?
C65 C61 C60 C59 177.5(14) . . . . ?
C60 C59 C64 C63 2(2) . . . . ?
N12 C38 C37 C36 2.0(19) . . . . ?
C38 B4 N20 N19 64.7(13) . . . . ?
C38 B4 N20 C50 -105.0(14) . . . . ?
C38 B4 C59 C64 141.5(14) . . . . ?
C38 B4 C59 C60 -43.7(16) . . . . ?
C38 N12 C34 B3 -176.2(10) . . . . ?
C38 N12 C34 C35 -4.3(19) . . . . ?
C38 C37 C36 C35 -3(2) . . . . ?
C37 C36 C35 C34 1(2) . . . . ?
C36 C35 C34 B3 174.2(12) . . . . ?
C36 C35 C34 N12 3(2) . . . . ?
C34 B3 N16 N15 60.2(12) . . . . ?
C34 B3 N16 C44 -118.0(11) . . . . ?
C34 B3 N14 N13 -67.9(11) . . . . ?
C34 B3 N14 C41 99.8(12) . . . . ?
C34 B3 C51 C52 37.8(13) . . . . ?
C34 B3 C51 C56 -152.2(10) . . . . ?
C34 N12 C38 B4 176.0(11) . . . . ?
C34 N12 C38 C37 1.8(18) . . . . ?
N13 N14 C41 C40 -2.5(10) . . . . ?
N6 N7 C14 C13 1.7(10) . . . . ?
N6 C12 C13 C14 1.0(13) . . . . ?
N7 B2 N9 N8 55.0(9) . . . . ?
N7 B2 N9 C17 -136.3(10) . . . . ?
N7 B2 C5 N1 -47.4(12) . . . . ?
N7 B2 C5 C4 139.8(10) . . . . ?
N7 B2 C26 C27 -92.1(10) . . . . ?
N7 B2 C26 C31 78.1(11) . . . . ?
N7 N6 C12 C13 0.0(11) . . . . ?
N8 N9 C17 C16 -2.6(14) . . . . ?
N9 B2 N7 N6 -54.4(9) . . . . ?
N9 B2 N7 C14 128.2(9) . . . . ?
N9 B2 C5 N1 68.3(10) . . . . ?
N9 B2 C5 C4 -104.5(11) . . . . ?
N9 B2 C26 C27 151.5(9) . . . . ?
N9 B2 C26 C31 -38.3(12) . . . . ?
N9 N8 C15 C16 0.0(14) . . . . ?
N9 C17 C16 C15 2.5(17) . . . . ?
N1 C5 C4 C3 4.7(17) . . . . ?
N2 N3 C8 C7 -2.5(14) . . . . ?
N2 C6 C7 C8 -0.1(16) . . . . ?
N3 B1 N5 N4 61.7(8) . . . . ?
N3 B1 N5 C11 -110.9(9) . . . . ?
N3 B1 C1 N1 -66.2(10) . . . . ?
N3 B1 C1 C2 109.9(10) . . . . ?
N3 B1 C18 C23 -20.9(14) . . . . ?
N3 B1 C18 C19 167.8(9) . . . . ?
N3 N2 C6 C7 -1.4(13) . . . . ?
N4 N5 C11 C10 1.0(9) . . . . ?
N5 B1 N3 N2 -67.9(9) . . . . ?
N5 B1 N3 C8 108.1(12) . . . . ?
N5 B1 C1 N1 45.9(11) . . . . ?
N5 B1 C1 C2 -138.0(9) . . . . ?
N5 B1 C18 C23 -137.5(10) . . . . ?
N5 B1 C18 C19 51.2(11) . . . . ?
N5 N4 C9 C10 -0.8(9) . . . . ?
N5 C11 C10 C9 -1.5(10) . . . . ?
C42 N15 N16 B3 -179.6(8) . . . . ?
C42 N15 N16 C44 -1.1(9) . . . . ?
C42 C43 C44 N16 -0.9(12) . . . . ?
C41 N14 N13 Mo2 -163.8(6) . . . . ?
C41 N14 N13 C39 3.0(9) . . . . ?
C41 N14 N13 Mo2D -169.6(6) . . . . ?
C41 C40 C39 N13 0.8(11) . . . . ?
C12 N6 N7 B2 -179.0(8) . . . . ?
C12 N6 N7 C14 -1.1(9) . . . . ?
C12 C13 C14 N7 -1.6(12) . . . . ?
C51 B3 N16 N15 179.8(7) . . . . ?
C51 B3 N16 C44 1.5(12) . . . . ?
C51 B3 N14 N13 167.6(7) . . . . ?
C51 B3 N14 C41 -24.7(14) . . . . ?
C51 B3 C34 N12 -165.5(10) . . . . ?
C51 B3 C34 C35 22.7(17) . . . . ?
C51 B3 C34D N12D -170(2) . . . . ?
C51 B3 C34D C35D 16(3) . . . . ?
C51 C52 C53 C54 0.0(18) . . . . ?
C51 C52 C53 C57 -179.6(11) . . . . ?
C52 C51 C56 C55 -4.3(15) . . . . ?
C52 C53 C54 C55 -0.4(19) . . . . ?
C53 C54 C55 C56 -1.6(19) . . . . ?
C53 C54 C55 C58 178.9(12) . . . . ?
C54 C55 C56 C51 4.1(17) . . . . ?
C56 C51 C52 C53 2.3(16) . . . . ?
C17 C16 C15 N8 -1.6(17) . . . . ?
C15 N8 N9 B2 172.3(9) . . . . ?
C15 N8 N9 C17 1.6(12) . . . . ?
C5 B2 N7 N6 58.4(10) . . . . ?
C5 B2 N7 C14 -119.0(10) . . . . ?
C5 B2 N9 N8 -62.0(10) . . . . ?
C5 B2 N9 C17 106.7(11) . . . . ?
C5 B2 C26 C27 30.6(14) . . . . ?
C5 B2 C26 C31 -159.2(9) . . . . ?
C5 N1 C1 B1 -179.6(8) . . . . ?
C5 N1 C1 C2 4.2(13) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C4 C3 C2 C1 -3(2) . . . . ?
C3 C2 C1 B1 -175.4(11) . . . . ?
C3 C2 C1 N1 0.9(16) . . . . ?
C1 B1 N3 N2 49.7(10) . . . . ?
C1 B1 N3 C8 -134.3(11) . . . . ?
C1 B1 N5 N4 -52.3(10) . . . . ?
C1 B1 N5 C11 135.2(9) . . . . ?
C1 B1 C18 C23 99.6(11) . . . . ?
C1 B1 C18 C19 -71.6(11) . . . . ?
C1 N1 C5 B2 179.9(8) . . . . ?
C1 N1 C5 C4 -6.9(14) . . . . ?
C6 N2 N3 B1 179.4(9) . . . . ?
C6 N2 N3 C8 2.4(11) . . . . ?
C6 C7 C8 N3 1.6(16) . . . . ?
C11 C10 C9 N4 1.4(10) . . . . ?
C9 N4 N5 B1 -174.2(7) . . . . ?
C9 N4 N5 C11 -0.1(9) . . . . ?
C26 B2 N7 N6 -173.2(7) . . . . ?
C26 B2 N7 C14 9.4(12) . . . . ?
C26 B2 N9 N8 168.5(7) . . . . ?
C26 B2 N9 C17 -22.7(13) . . . . ?
C26 B2 C5 N1 -166.8(8) . . . . ?
C26 B2 C5 C4 20.4(15) . . . . ?
C26 C27 C28 C29 -2.7(18) . . . . ?
C26 C27 C28 C32 177.9(11) . . . . ?
C27 C26 C31 C30 -2.8(15) . . . . ?
C27 C28 C29 C30 0.2(19) . . . . ?
C28 C29 C30 C31 0.9(18) . . . . ?
C28 C29 C30 C33 -178.9(12) . . . . ?
C29 C30 C31 C26 0.5(16) . . . . ?
C31 C26 C27 C28 4.0(16) . . . . ?
C57 C53 C54 C55 179.2(12) . . . . ?
C58 C55 C56 C51 -176.5(11) . . . . ?
C18 B1 N3 N2 172.0(8) . . . . ?
C18 B1 N3 C8 -11.9(16) . . . . ?
C18 B1 N5 N4 -174.0(7) . . . . ?
C18 B1 N5 C11 13.4(13) . . . . ?
C18 B1 C1 N1 167.6(8) . . . . ?
C18 B1 C1 C2 -16.3(12) . . . . ?
C18 C23 C22 C21 -2.3(17) . . . . ?
C18 C23 C22 C25 178.2(11) . . . . ?
C23 C18 C19 C20 1.3(16) . . . . ?
C23 C22 C21 C20 4.7(17) . . . . ?
C22 C21 C20 C19 -4.2(17) . . . . ?
C22 C21 C20 C24 171.4(11) . . . . ?
C21 C20 C19 C18 1.1(17) . . . . ?
C19 C18 C23 C22 -0.7(16) . . . . ?
C32 C28 C29 C30 179.6(12) . . . . ?
C33 C30 C31 C26 -179.7(11) . . . . ?
C25 C22 C21 C20 -175.7(12) . . . . ?
C24 C20 C19 C18 -174.5(11) . . . . ?
C67 C68 C81 F30 159.6(11) . . . . ?
C67 C68 C81 F31 -76(2) . . . . ?
C67 C68 C81 F32 53.8(18) . . . . ?
C70 C69 C75 F7 79.6(15) . . . . ?
C70 C69 C75 F17 -41.7(17) . . . . ?
C70 C69 C75 F18 -162.3(12) . . . . ?
C72 C71 C76 F10 162.9(16) 2_666 . . . ?
C72 C71 C76 F19 -76.1(16) 2_666 . . . ?
C72 C71 C76 F33 37.3(14) 2_666 . . . ?
C74 C73 C78 F14 148.0(16) . . . . ?
C74 C73 C78 F22 -71.6(18) . . . . ?
C74 C73 C78 F23 38.7(13) . . . 2_666 ?
C74 C73 C80 F27 152.5(10) . . . . ?
C74 C73 C80 F28 -86.7(18) . . . . ?
C74 C73 C80 F29 41.8(18) . . . . ?
C75 C69 C70 F2 -161.2(14) . . . . ?
C75 C69 C70 F8 75.2(16) . . . . ?
C75 C69 C70 F9 -35.9(16) . . . . ?
C77 C71 C76 F10 -75(2) 2_666 . . . ?
C77 C71 C76 F19 46.4(17) 2_666 . . . ?
C77 C71 C76 F33 159.8(12) 2_666 . . . ?
C78 C73 C74 F6 -93.6(15) . . . . ?
C78 C73 C74 F15 46.0(18) . . . . ?
C78 C73 C74 F16 154.6(10) . . . . ?
C78 C73 C80 F27 33.0(14) . . . . ?
C78 C73 C80 F28 153.8(16) . . . . ?
C78 C73 C80 F29 -77.7(17) . . . . ?
C79 C68 C81 F30 42.7(17) 2_666 . . . ?
C79 C68 C81 F31 167.4(18) 2_666 . . . ?
C79 C68 C81 F32 -63.2(19) 2_666 . . . ?
C80 C73 C74 F6 147.8(14) . . . . ?
C80 C73 C74 F15 -72.6(18) . . . . ?
C80 C73 C74 F16 36.0(13) . . . . ?
C80 C73 C78 F14 -89.8(18) . . . . ?
C80 C73 C78 F22 50.6(19) . . . . ?
C80 C73 C78 F23 160.8(11) . . . 2_666 ?
C84 C86 C87 C96 175(2) . . . . ?
C88 C69 C70 F2 79.7(18) 2_666 . . . ?
C88 C69 C70 F8 -44.0(18) 2_666 . . . ?
C88 C69 C70 F9 -155.0(14) 2_666 . . . ?
C88 C69 C75 F7 -158.2(13) 2_666 . . . ?
C88 C69 C75 F17 80.6(16) 2_666 . . . ?
C88 C69 C75 F18 -40.0(16) 2_666 . . . ?
C82 C83 C85 C86 0.0 . . . . ?
C83 C82 C96 C87 0.0 . . . . ?
C83 C85 C86 C84 -175(2) . . . . ?
C83 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C96 0.0 . . . . ?
C86 C87 C96 C82 0.0 . . . . ?
C96 C82 C83 C85 0.0 . . . . ?
C89 C90 C91 C92 178(3) . . . . ?
C89 C90 C95 C94 -177(5) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C90 C95 C94 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C90 0.0 . . . . ?
C95 C90 C91 C92 0.0 . . . . ?
C120 C115 C116 C117 -3(6) . . . . ?
C121 C117 C116 C115 -12(7) . . . . ?
C121 C117 C116 C120 -14(4) . . . . ?
C122 C123 C142 C125 167(5) . . . 2_767 ?
C122 C123 C142 C125 -1(2) 2_767 . . 2_767 ?
C123 C122 C123 C122 0.001(4) 2_767 . . 2_767 ?
C123 C122 C123 C125 -15(5) 2_767 . . 2_767 ?
C123 C122 C123 C142 -169(6) 2_767 . . . ?
C123 C122 C125 C123 12(5) . . . 2_767 ?
C123 C122 C125 C142 1(3) 2_767 . . 2_767 ?
C123 C122 C125 C142 13(6) . . . 2_767 ?
C123 C123 C142 C125 12(8) 2_767 . . 2_767 ?
C141 C118 C119 C124 -175(3) . . . . ?
C118 C119 C124 C118 -3(5) . . . 2_676 ?
C124 C118 C119 C124 2(3) 2_676 . . . ?
C125 C122 C123 C122 -10(4) . . . 2_767 ?
C125 C122 C123 C123 -10(4) . . . 2_767 ?
C125 C122 C123 C125 -25(9) . . . 2_767 ?
C125 C122 C123 C142 -179(4) . . . . ?
C140 C126 C127 C126 -178(8) . . . 2_676 ?
C140 C126 C127 C128 179(6) . . . . ?
C126 C126 C127 C128 -3(3) 2_676 . . . ?
C126 C127 C128 C140 3(5) 2_676 . . 2_676 ?
C126 C127 C128 C140 6(6) . . . 2_676 ?
C126 C127 C128 C126 3(3) . . . 2_676 ?
C127 C126 C127 C126 0.000(3) 2_676 . . 2_676 ?
C127 C126 C127 C128 -3(3) 2_676 . . . ?
C128 C140 C126 C126 -1(6) 2_676 . . 2_676 ?
C128 C140 C126 C127 -2(3) 2_676 . . 2_676 ?
C128 C140 C126 C127 176(6) 2_676 . . . ?
C128 C126 C127 C126 -8(9) 2_676 . . 2_676 ?
C128 C126 C127 C128 -11(11) 2_676 . . . ?
C156 C150 C151 C152 -177.7(19) . . . . ?
C156 C150 C155 C154 177.9(17) . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C150 C155 C154 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C150 0.0 . . . . ?
C155 C150 C151 C152 0.0 . . . . ?
C63 C62 C61 C65 -178.0(15) . . . . ?
C63 C62 C61 C60 1(2) . . . . ?
Mo2D N15 N16 B3 11.8(10) . . . . ?
Mo2D N15 N16 C44 -169.6(6) . . . . ?
Mo2D N15 C42 C43 168.5(7) . . . . ?
Mo2D N13 C39 C40 171.4(6) . . . . ?
Mo2D N12D C38D B5 8(3) . . . . ?
Mo2D N12D C38D C37D -159.5(16) . . . . ?
Mo2D N12D C34D B3 -10(3) . . . . ?
Mo2D N12D C34D C35D 164(2) . . . . ?
Mo2D N17D C45D C46D 177(2) . . . . ?
Mo2D N19D C48D C49D -173.4(16) . . . . ?
N18D N17D C45D C46D -5(3) . . . . ?
N18D B5 C59D C64D -75(3) . . . . ?
N18D B5 C59D C60D 104(3) . . . . ?
N18D B5 C38D N12D 49(3) . . . . ?
N18D B5 C38D C37D -144(2) . . . . ?
N18D C47D C46D C45D -2(3) . . . . ?
N17D N18D B5 N20D 55(3) . . . . ?
N17D N18D B5 C59D 176(2) . . . . ?
N17D N18D B5 C38D -56(3) . . . . ?
N17D N18D C47D C46D -1(3) . . . . ?
N17D C45D C46D C47D 4(4) . . . . ?
N20D N19D C48D C49D 4(3) . . . . ?
N20D B5 C59D C64D 42(3) . . . . ?
N20D B5 C59D C60D -140(3) . . . . ?
N20D B5 C38D N12D -63(2) . . . . ?
N20D B5 C38D C37D 104(2) . . . . ?
N19D N20D B5 N18D -54(3) . . . . ?
N19D N20D B5 C59D -172(2) . . . . ?
N19D N20D B5 C38D 59(3) . . . . ?
N19D N20D C50D C49D 4(3) . . . . ?
N19D C48D C49D C50D -2(3) . . . . ?
B5 N18D N17D Mo2D 0(3) . . . . ?
B5 N18D N17D C45D -179(2) . . . . ?
B5 N18D C47D C46D -179(2) . . . . ?
B5 N20D N19D Mo2D 0(3) . . . . ?
B5 N20D N19D C48D -177(2) . . . . ?
B5 N20D C50D C49D 175(2) . . . . ?
B5 C59D C64D C63D 173(2) . . . . ?
B5 C59D C60D C63 -174(2) . . . . ?
C48D C49D C50D N20D -1(3) . . . . ?
C50D N20D N19D Mo2D 172.7(15) . . . . ?
C50D N20D N19D C48D -5(3) . . . . ?
C50D N20D B5 N18D 136(2) . . . . ?
C50D N20D B5 C59D 18(3) . . . . ?
C50D N20D B5 C38D -111(2) . . . . ?
C59D B5 C38D N12D 171(2) . . . . ?
C59D B5 C38D C37D -22(3) . . . . ?
C59D C64D C63D C66D -174(3) . . . . ?
C59D C64D C63D C62D 2(4) . . . . ?
C64D C59D C60D C63 4(3) . . . . ?
C64D C63D C62D C63 3(5) . . . . ?
C66D C63D C62D C63 179(3) . . . . ?
C35D C36D C37D C38D 10(4) . . . . ?
C36D C35D C34D B3 -180(2) . . . . ?
C36D C35D C34D N12D 5(4) . . . . ?
C36D C37D C38D N12D -15(3) . . . . ?
C36D C37D C38D B5 179(2) . . . . ?
C38D N12D C34D B3 176.4(19) . . . . ?
C38D N12D C34D C35D -9(4) . . . . ?
C38D B5 C59D C64D 163(2) . . . . ?
C38D B5 C59D C60D -18(4) . . . . ?
C34D B3 N16 N15 40.3(15) . . . . ?
C34D B3 N16 C44 -138.0(14) . . . . ?
C34D B3 N14 N13 -57.1(13) . . . . ?
C34D B3 N14 C41 110.5(14) . . . . ?
C34D B3 C51 C52 45.7(19) . . . . ?
C34D B3 C51 C56 -144.4(16) . . . . ?
C34D N12D C38D B5 -179(2) . . . . ?
C34D N12D C38D C37D 14(3) . . . . ?
C34D C35D C36D C37D -6(4) . . . . ?
C47D N18D N17D Mo2D -178.2(18) . . . . ?
C47D N18D N17D C45D 3(3) . . . . ?
C47D N18D B5 N20D -127(3) . . . . ?
C47D N18D B5 C59D -6(4) . . . . ?
C47D N18D B5 C38D 122(3) . . . . ?
C60D C63 C62D C63D -4(5) . . . . ?
C60D C59D C64D C63D -6(4) . . . . ?
C62D C63 C60D C59D -1(3) . . . . ?
C130 C63 C60D C59D 175(3) 2_657 . . . ?
C130 C63 C62D C63D -178(4) 2_657 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT315_cu_20230606ca697_0m_a 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C142 Check 
RESPONSE: non coordinated disordered solvents
;
_vrf_PLAT342_cu_20230606ca697_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02065 Ang.  
RESPONSE: heavy disordered structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_20230629CJ01153_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303944'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 Cl2.25, C33 H33 B2 Cl Mo N9'
_chemical_formula_sum            'C35 H37 B2 Cl3.25 Mo N9'
_chemical_formula_weight         816.51
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.601(3)
_cell_length_b                   19.921(4)
_cell_length_c                   12.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.709(3)
_cell_angle_gamma                90
_cell_volume                     3615.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8241
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.9115.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1669
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3683
_reflns_number_total             4607
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+4.5831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-Cl2 = C20-Cl3
 1.8 with sigma of 0.02
 C22-Cl23
 1.8 with sigma of 0.02
 Cl2-Cl3
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Cl2 \\sim Cl3 \\sim Cl23: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) Cl23(0.125) H20A(0.5) H20B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C13(H13), C15(H15)
5.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl2 Cl 0.4180(4) 0.4320(3) 0.4809(7) 0.193(3) Uani 0.5 1 d D U P A -1
Cl3 Cl 0.3158(5) 0.4709(3) 0.2934(5) 0.178(3) Uani 0.5 1 d D U P A -1
Cl23 Cl 0.3602(19) 0.4397(14) 0.368(2) 0.173(8) Uani 0.125 1 d D U P A -1
C20 C 0.3319(11) 0.5001(14) 0.4296(13) 0.172(7) Uani 0.5 1 d D U P A -1
H20A H 0.322865 0.476705 0.361728 0.207 Uiso 0.5 1 calc R U P A -1
H20B H 0.296775 0.537855 0.429173 0.207 Uiso 0.5 1 calc R U P A -1
C22 C 0.3822(10) 0.4837(10) 0.5074(12) 0.112(6) Uani 0.5 1 d D U P A -1
H22A H 0.417515 0.445965 0.507772 0.135 Uiso 0.5 1 calc R U P A -1
H22B H 0.391135 0.506935 0.575314 0.135 Uiso 0.5 1 calc R U P A -1
Mo1 Mo 0.22338(2) 0.500000 0.74309(3) 0.01695(11) Uani 1 2 d S T P . .
Cl1 Cl 0.05960(6) 0.500000 0.70028(10) 0.0286(2) Uani 1 2 d S T P . .
N1 N 0.3714(2) 0.500000 0.7853(3) 0.0162(6) Uani 1 2 d S T P . .
N2 N 0.24537(15) 0.41778(11) 0.8649(2) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.30772(15) 0.36736(11) 0.8703(2) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.21603(15) 0.42062(11) 0.6249(2) 0.0205(5) Uani 1 1 d . . . . .
N5 N 0.28327(15) 0.37246(11) 0.6559(2) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.41708(17) 0.43971(13) 0.8091(2) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.51188(19) 0.44002(14) 0.8670(2) 0.0244(6) Uani 1 1 d . . . . .
H2 H 0.543457 0.399565 0.885519 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5593(3) 0.500000 0.8971(4) 0.0261(9) Uani 1 2 d S T P . .
H3 H 0.622148 0.500000 0.937106 0.031 Uiso 1 2 calc R U P . .
C4 C 0.2174(2) 0.40818(14) 0.9540(3) 0.0262(6) Uani 1 1 d . . . . .
H4 H 0.174176 0.434494 0.969998 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2620(2) 0.35351(15) 1.0191(3) 0.0284(7) Uani 1 1 d . . . . .
H5 H 0.255283 0.336736 1.085444 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3185(2) 0.32948(14) 0.9640(2) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.357820 0.292942 0.987707 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1608(2) 0.40756(14) 0.5167(3) 0.0276(6) Uani 1 1 d . . . . .
H7 H 0.108918 0.432146 0.475537 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1930(2) 0.35156(15) 0.4754(3) 0.0315(7) Uani 1 1 d . . . . .
H8 H 0.168403 0.332295 0.402815 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2695(2) 0.33096(14) 0.5658(3) 0.0264(6) Uani 1 1 d . . . . .
H9 H 0.305779 0.294146 0.564610 0.032 Uiso 1 1 calc R U . . .
C10 C 0.41991(19) 0.30292(13) 0.7817(2) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.4897(2) 0.30619(15) 0.7350(3) 0.0293(7) Uani 1 1 d . . . . .
H11 H 0.502804 0.347400 0.709210 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5404(2) 0.24969(17) 0.7257(3) 0.0359(8) Uani 1 1 d . . . . .
C13 C 0.5211(2) 0.18806(17) 0.7641(3) 0.0386(8) Uani 1 1 d . . . . .
H13 H 0.555679 0.150649 0.760694 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4505(2) 0.18145(15) 0.8076(3) 0.0337(7) Uani 1 1 d . . . . .
C15 C 0.4010(2) 0.23907(14) 0.8146(3) 0.0275(6) Uani 1 1 d . . . . .
H15 H 0.353305 0.234596 0.842530 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6134(3) 0.2559(2) 0.6717(4) 0.0605(12) Uani 1 1 d . . . . .
H16A H 0.591748 0.235668 0.596794 0.091 Uiso 1 1 calc R U . . .
H16B H 0.668175 0.233387 0.719200 0.091 Uiso 1 1 calc R U . . .
H16C H 0.626581 0.302427 0.665007 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4249(3) 0.11348(16) 0.8415(4) 0.0511(10) Uani 1 1 d . . . . .
H17A H 0.366035 0.100325 0.788094 0.077 Uiso 1 1 calc R U . . .
H17B H 0.422430 0.116016 0.917407 0.077 Uiso 1 1 calc R U . . .
H17C H 0.470022 0.080963 0.840450 0.077 Uiso 1 1 calc R U . . .
B1 B 0.3595(2) 0.36941(15) 0.7803(3) 0.0190(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 Cl3 2.439(8) . ?
Cl2 Cl23 1.39(3) . ?
Cl2 C20 1.856(19) . ?
Cl2 C22 1.269(18) . ?
Cl3 Cl23 1.12(3) . ?
Cl3 C20 1.722(15) . ?
Cl23 C20 1.57(3) . ?
Cl23 C22 1.868(18) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C20 C22 1.059(19) . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
Mo1 Cl1 2.4186(11) . ?
Mo1 N1 2.180(3) . ?
Mo1 N2 2.174(2) . ?
Mo1 N2 2.174(2) 6_565 ?
Mo1 N4 2.134(2) 6_565 ?
Mo1 N4 2.134(2) . ?
N1 C1 1.374(3) . ?
N1 C1 1.374(3) 6_565 ?
N2 N3 1.383(3) . ?
N2 C4 1.341(4) . ?
N3 C6 1.348(4) . ?
N3 B1 1.597(4) . ?
N4 N5 1.372(3) . ?
N4 C7 1.341(4) . ?
N5 C9 1.348(4) . ?
N5 B1 1.584(4) . ?
C1 C2 1.397(4) . ?
C1 B1 1.633(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.406(4) . ?
C10 C15 1.399(4) . ?
C10 B1 1.622(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(4) . ?
C12 C13 1.389(5) . ?
C12 C16 1.518(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(5) . ?
C14 C15 1.403(4) . ?
C14 C17 1.513(5) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl23 Cl2 Cl3 12.4(11) . . ?
Cl23 Cl2 C20 55.9(11) . . ?
C20 Cl2 Cl3 44.8(5) . . ?
C22 Cl2 Cl3 78.0(8) . . ?
C22 Cl2 Cl23 89.3(12) . . ?
C22 Cl2 C20 33.4(8) . . ?
Cl23 Cl3 Cl2 15.4(11) . . ?
Cl23 Cl3 C20 63.1(13) . . ?
C20 Cl3 Cl2 49.4(7) . . ?
Cl2 Cl23 C20 77.3(11) . . ?
Cl2 Cl23 C22 42.8(8) . . ?
Cl3 Cl23 Cl2 152(2) . . ?
Cl3 Cl23 C20 77.3(18) . . ?
Cl3 Cl23 C22 111.1(19) . . ?
C20 Cl23 C22 34.5(7) . . ?
Cl2 C20 H20A 78.8 . . ?
Cl2 C20 H20B 161.2 . . ?
Cl3 C20 Cl2 85.9(9) . . ?
Cl3 C20 H20A 10.4 . . ?
Cl3 C20 H20B 112.7 . . ?
Cl23 C20 Cl2 46.8(12) . . ?
Cl23 C20 Cl3 39.6(12) . . ?
Cl23 C20 H20A 31.9 . . ?
Cl23 C20 H20B 151.9 . . ?
H20A C20 H20B 120.0 . . ?
C22 C20 Cl2 41.2(12) . . ?
C22 C20 Cl3 126.7(18) . . ?
C22 C20 Cl23 88.1(18) . . ?
C22 C20 H20A 120.0 . . ?
C22 C20 H20B 120.0 . . ?
Cl2 C22 Cl23 48.0(11) . . ?
Cl2 C22 H22A 14.6 . . ?
Cl2 C22 H22B 134.6 . . ?
Cl23 C22 H22A 62.6 . . ?
Cl23 C22 H22B 177.4 . . ?
C20 C22 Cl2 105.4(16) . . ?
C20 C22 Cl23 57.4(15) . . ?
C20 C22 H22A 120.0 . . ?
C20 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
N1 Mo1 Cl1 178.87(8) . . ?
N2 Mo1 Cl1 92.73(6) . . ?
N2 Mo1 Cl1 92.73(6) 6_565 . ?
N2 Mo1 N1 86.53(8) 6_565 . ?
N2 Mo1 N1 86.53(8) . . ?
N2 Mo1 N2 97.77(12) 6_565 . ?
N4 Mo1 Cl1 93.04(6) . . ?
N4 Mo1 Cl1 93.04(6) 6_565 . ?
N4 Mo1 N1 87.72(8) . . ?
N4 Mo1 N1 87.72(8) 6_565 . ?
N4 Mo1 N2 83.02(9) 6_565 6_565 ?
N4 Mo1 N2 174.13(8) . 6_565 ?
N4 Mo1 N2 174.13(8) 6_565 . ?
N4 Mo1 N2 83.02(9) . . ?
N4 Mo1 N4 95.61(12) 6_565 . ?
C1 N1 Mo1 118.44(15) 6_565 . ?
C1 N1 Mo1 118.44(15) . . ?
C1 N1 C1 121.8(3) . 6_565 ?
N3 N2 Mo1 121.09(17) . . ?
C4 N2 Mo1 131.78(18) . . ?
C4 N2 N3 106.5(2) . . ?
N2 N3 B1 117.9(2) . . ?
C6 N3 N2 108.7(2) . . ?
C6 N3 B1 132.9(2) . . ?
N5 N4 Mo1 118.35(16) . . ?
C7 N4 Mo1 133.91(19) . . ?
C7 N4 N5 107.6(2) . . ?
N4 N5 B1 122.5(2) . . ?
C9 N5 N4 108.3(2) . . ?
C9 N5 B1 129.2(2) . . ?
N1 C1 C2 118.7(2) . . ?
N1 C1 B1 120.0(2) . . ?
C2 C1 B1 121.1(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C2 119.2(4) . 6_565 ?
C2 C3 H3 120.4 . . ?
C2 C3 H3 120.4 6_565 . ?
N2 C4 H4 124.7 . . ?
N2 C4 C5 110.6(3) . . ?
C5 C4 H4 124.7 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 C4 105.0(3) . . ?
C6 C5 H5 127.5 . . ?
N3 C6 C5 109.2(3) . . ?
N3 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N4 C7 H7 125.1 . . ?
N4 C7 C8 109.7(3) . . ?
C8 C7 H7 125.1 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8 127.5 . . ?
N5 C9 C8 109.4(3) . . ?
N5 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
C11 C10 B1 119.3(2) . . ?
C15 C10 C11 115.9(2) . . ?
C15 C10 B1 124.4(3) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C16 120.3(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C16 120.8(3) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 C17 121.0(3) . . ?
C15 C14 C17 120.6(3) . . ?
C10 C15 C14 123.2(3) . . ?
C10 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 B1 C1 104.1(2) . . ?
N3 B1 C10 114.0(2) . . ?
N5 B1 N3 107.1(2) . . ?
N5 B1 C1 110.3(2) . . ?
N5 B1 C10 106.0(2) . . ?
C10 B1 C1 115.2(2) . . ?

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
Cl2 Cl3 Cl23 C20 25(5) . . . . ?
Cl2 Cl3 Cl23 C22 18(4) . . . . ?
Cl2 Cl3 C20 Cl23 -8.4(17) . . . . ?
Cl2 Cl3 C20 C22 6(2) . . . . ?
Cl2 Cl23 C20 Cl3 168(2) . . . . ?
Cl2 Cl23 C20 C22 0.2(18) . . . . ?
Cl2 Cl23 C22 C20 -180(3) . . . . ?
Cl2 C20 C22 Cl23 0.2(19) . . . . ?
Cl3 Cl2 Cl23 C20 -25(5) . . . . ?
Cl3 Cl2 Cl23 C22 -25(5) . . . . ?
Cl3 Cl2 C20 Cl23 7.4(15) . . . . ?
Cl3 Cl2 C20 C22 -172(2) . . . . ?
Cl3 Cl2 C22 Cl23 5.3(12) . . . . ?
Cl3 Cl2 C22 C20 5.5(17) . . . . ?
Cl3 Cl23 C20 Cl2 -168(2) . . . . ?
Cl3 Cl23 C20 C22 -168(2) . . . . ?
Cl3 Cl23 C22 Cl2 -168(3) . . . . ?
Cl3 Cl23 C22 C20 12(2) . . . . ?
Cl3 C20 C22 Cl2 -10(3) . . . . ?
Cl3 C20 C22 Cl23 -9.3(18) . . . . ?
Cl23 Cl2 C20 Cl3 -7.4(15) . . . . ?
Cl23 Cl2 C20 C22 -180(3) . . . . ?
Cl23 Cl2 C22 C20 0(2) . . . . ?
Cl23 Cl3 C20 Cl2 8.4(17) . . . . ?
Cl23 Cl3 C20 C22 15(3) . . . . ?
Cl23 C20 C22 Cl2 -0.2(19) . . . . ?
C20 Cl2 Cl23 Cl3 25(5) . . . . ?
C20 Cl2 Cl23 C22 0.2(15) . . . . ?
C20 Cl2 C22 Cl23 0(2) . . . . ?
C20 Cl3 Cl23 Cl2 -25(5) . . . . ?
C20 Cl3 Cl23 C22 -7.1(13) . . . . ?
C20 Cl23 C22 Cl2 180(3) . . . . ?
C22 Cl2 Cl23 Cl3 25(5) . . . . ?
C22 Cl2 Cl23 C20 -0.2(15) . . . . ?
C22 Cl2 C20 Cl3 172(2) . . . . ?
C22 Cl2 C20 Cl23 180(3) . . . . ?
C22 Cl23 C20 Cl2 -0.2(18) . . . . ?
C22 Cl23 C20 Cl3 168(2) . . . . ?
Mo1 N1 C1 C2 -162.0(2) . . . . ?
Mo1 N1 C1 B1 12.5(4) . . . . ?
Mo1 N2 N3 C6 170.20(17) . . . . ?
Mo1 N2 N3 B1 -2.9(3) . . . . ?
Mo1 N2 C4 C5 -169.3(2) . . . . ?
Mo1 N4 N5 C9 -174.97(18) . . . . ?
Mo1 N4 N5 B1 6.6(3) . . . . ?
Mo1 N4 C7 C8 173.6(2) . . . . ?
N1 C1 C2 C3 -1.7(5) . . . . ?
N1 C1 B1 N3 -69.0(3) . . . . ?
N1 C1 B1 N5 45.5(3) . . . . ?
N1 C1 B1 C10 165.4(3) . . . . ?
N2 N3 C6 C5 1.4(3) . . . . ?
N2 N3 B1 N5 -54.9(3) . . . . ?
N2 N3 B1 C1 61.9(3) . . . . ?
N2 N3 B1 C10 -171.7(2) . . . . ?
N2 C4 C5 C6 -0.6(3) . . . . ?
N3 N2 C4 C5 1.5(3) . . . . ?
N4 N5 C9 C8 -0.2(3) . . . . ?
N4 N5 B1 N3 54.4(3) . . . . ?
N4 N5 B1 C1 -58.2(3) . . . . ?
N4 N5 B1 C10 176.5(2) . . . . ?
N4 C7 C8 C9 1.3(4) . . . . ?
N5 N4 C7 C8 -1.4(3) . . . . ?
C1 N1 C1 C2 5.0(5) 6_565 . . . ?
C1 N1 C1 B1 179.4(2) 6_565 . . . ?
C1 C2 C3 C2 -1.4(6) . . . 6_565 ?
C2 C1 B1 N3 105.3(3) . . . . ?
C2 C1 B1 N5 -140.2(3) . . . . ?
C2 C1 B1 C10 -20.3(4) . . . . ?
C4 N2 N3 C6 -1.8(3) . . . . ?
C4 N2 N3 B1 -174.9(2) . . . . ?
C4 C5 C6 N3 -0.5(3) . . . . ?
C6 N3 B1 N5 134.0(3) . . . . ?
C6 N3 B1 C1 -109.2(3) . . . . ?
C6 N3 B1 C10 17.1(4) . . . . ?
C7 N4 N5 C9 1.0(3) . . . . ?
C7 N4 N5 B1 -177.5(2) . . . . ?
C7 C8 C9 N5 -0.7(3) . . . . ?
C9 N5 B1 N3 -123.7(3) . . . . ?
C9 N5 B1 C1 123.7(3) . . . . ?
C9 N5 B1 C10 -1.6(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C16 178.5(3) . . . . ?
C11 C10 C15 C14 3.0(4) . . . . ?
C11 C10 B1 N3 -160.4(2) . . . . ?
C11 C10 B1 N5 82.1(3) . . . . ?
C11 C10 B1 C1 -40.1(4) . . . . ?
C11 C12 C13 C14 2.2(5) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C12 C13 C14 C17 175.6(3) . . . . ?
C13 C14 C15 C10 -0.9(5) . . . . ?
C15 C10 C11 C12 -2.5(4) . . . . ?
C15 C10 B1 N3 27.4(4) . . . . ?
C15 C10 B1 N5 -90.1(3) . . . . ?
C15 C10 B1 C1 147.7(3) . . . . ?
C16 C12 C13 C14 -176.2(3) . . . . ?
C17 C14 C15 C10 -178.3(3) . . . . ?
B1 N3 C6 C5 173.2(3) . . . . ?
B1 N5 C9 C8 178.1(3) . . . . ?
B1 C1 C2 C3 -176.1(3) . . . . ?
B1 C10 C11 C12 -175.3(3) . . . . ?
B1 C10 C15 C14 175.4(3) . . . . ?

_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_cu_20230608cj697orange_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303938'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Al C16 F36 O4, C65.5 H64.5 B4 Mo2 N20, 3(C7 H8), 0.5(C6 H6), 0.5(C7 H5)'
_chemical_formula_sum            'C109 H94 Al B4 F36 Mo2 N20 O4'
_chemical_formula_weight         2694.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5897(11)
_cell_length_b                   18.7404(12)
_cell_length_c                   24.0681(16)
_cell_angle_alpha                109.516(4)
_cell_angle_beta                 91.769(4)
_cell_angle_gamma                114.335(4)
_cell_volume                     6301.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.27
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2722
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0530
0.00 0.00 1.00 0.0410
-1.00 1.00 -1.00 0.0700
1.00 0.00 -1.00 0.0180
-1.00 0.00 1.00 0.0170
-1.00 -1.00 1.00 0.0330
0.00 1.00 0.00 0.0200
0.00 -1.00 0.00 0.0390

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83381
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15046
_reflns_number_total             21465
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         21465
_refine_ls_number_restraints     906
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.086
_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)+(0.1440P)²+6.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C103-C101 = C103-C102 = C99-F38 = C100-C150 = C93-F40 = C98-F36
 1.4 with sigma of 0.02
 C26D-C31D = C30D-C29D
 1.4 with sigma of 0.02
 C151-C152 = C152-C153 = C153-C154 = C154-C67 = C67-C68
 1.4 with sigma of 0.01
 C70-C71 = C71-C72 = C72-C73 = C73-C74 = C74-C75
 1.4 with sigma of 0.01
3. Rigid bond restraints
 C70, C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F23 \\sim F24 \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15
\\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim F33 \\sim F37 \\sim F21
\\sim F35 \\sim F38 \\sim F22 \\sim F25 \\sim F26 \\sim F27 \\sim F28 \\sim F29
\\sim F30 \\sim F31 \\sim F32 \\sim F34 \\sim F39 \\sim F36 \\sim F40 \\sim F42
\\sim F41 \\sim F44 \\sim F45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C101 \\sim C102 \\sim C103 \\sim C147 \\sim C148 \\sim C149: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C150 \\sim C100 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Mo1 \\sim Mo2 \\sim Mo2D \\sim Mo1D: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim
C26D \\sim C31D \\sim C30D \\sim C29D \\sim C33D \\sim C28D \\sim C32D \\sim
C27D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C92 \\sim C93 \\sim C99 \\sim C98: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F35) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F25)
\\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F39) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F44)
\\sim Ueq, Uanis(F45) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C57) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C150) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F33) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F44)
\\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(F45) \\sim Ueq,
Uanis(F41) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C28D)=Sof(C27D)=Sof(H27D)=Sof(C26D)=Sof(C31D)=Sof(H31D)=Sof(C30D)=
 Sof(C33D)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32D)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C29D)=Sof(H29D)=1-FVAR(1)
 Sof(C26)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(C27)=
 Sof(H27)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
 Sof(F34)=Sof(F39)=Sof(F36)=1-FVAR(2)
 Sof(F33)=Sof(F37)=Sof(F21)=FVAR(2)
 Sof(F40)=Sof(F42)=Sof(F41)=1-FVAR(3)
 Sof(F23)=Sof(F24)=Sof(F10)=FVAR(3)
 Sof(F44)=Sof(F45)=1-FVAR(4)
 Sof(F38)=Sof(F22)=FVAR(4)
 Sof(Mo2D)=1-FVAR(5)
 Sof(Mo2)=FVAR(5)
 Sof(Mo1D)=1-FVAR(6)
 Sof(Mo1)=FVAR(6)
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C101(0.5) H101(0.5)
 C102(0.5) H102(0.5) C103(0.5) H103(0.5) C147(0.5) H147(0.5) C148(0.5)
 H148(0.5) C149(0.5) H149(0.5) C100(0.5) C104(0.5) H104(0.5) C105(0.5)
 H105(0.5) C106(0.5) H106(0.5) C107(0.5) H107(0.5) C108(0.5) H108(0.5) C150(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C31(H31), C29(H29), C27(H27), C14(H14),
 C13(H13), C12(H12), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C7(H7),
  C6(H6), C37(H37), C36(H36), C35(H35), C19(H19), C21(H21), C23(H23), C44(H44),
 C43(H43), C42(H42), C45(H45), C46(H46), C47(H47), C39(H39), C40(H40), C41(H41),
  C50(H50), C49(H49), C48(H48), C60(H60), C62(H62), C64(H64), C56(H56),
 C54(H54), C52(H52), C152(H152), C153(H153), C154(H154), C67(H67), C68(H68),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79), C80(H80),
  C81(H81), C82(H82), C101(H101), C102(H102), C103(H103), C147(H147),
 C148(H148), C149(H149), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108), C8(H8), C27D(H27D), C31D(H31D), C29D(H29D)
6.b Fitted hexagon refined as free rotating group:
 C101(C102,C103,C147,C148,C149), C100(C104,C105,C106,C107,C108)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C57(H57A,
 H57B,H57C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C),
 C33D(H33D,H33E,H33F), C32D(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Al1 Al 0.64601(12) 0.05425(10) 0.20968(8) 0.0467(4) Uani 1 1 d . . . . .
F1 F 0.5791(5) -0.1249(4) 0.3434(3) 0.124(2) Uani 1 1 d . U . . .
O1 O 0.6142(3) -0.0133(3) 0.2473(2) 0.0654(12) Uani 1 1 d . . . . .
N9 N 0.4231(4) 0.4382(3) 0.3307(2) 0.0543(12) Uani 1 1 d . . . . .
B2 B 0.3884(5) 0.5054(5) 0.3612(3) 0.0555(17) Uani 1 1 d . . . . .
Mo2 Mo 0.7872(3) 0.6089(2) 0.20201(13) 0.0400(7) Uani 0.78(4) 1 d . U P A 1
Mo1 Mo 0.60333(18) 0.59965(4) 0.36003(3) 0.0392(4) Uani 0.936(9) 1 d . U P B 1
F2 F 0.7824(4) 0.0539(4) 0.3045(3) 0.134(2) Uani 1 1 d . U . . .
O2 O 0.7112(3) 0.0278(3) 0.1608(2) 0.0665(12) Uani 1 1 d . . . . .
N8 N 0.5105(4) 0.4658(3) 0.3223(2) 0.0531(12) Uani 1 1 d . . . . .
B1 B 0.7005(4) 0.7048(4) 0.5028(3) 0.0442(14) Uani 1 1 d . . . . .
Mo2D Mo 0.7801(15) 0.6076(9) 0.2098(14) 0.064(3) Uani 0.22(4) 1 d . U P A 2
Mo1D Mo 0.6390(19) 0.6036(6) 0.3457(16) 0.048(7) Uani 0.064(9) 1 d . U P A 2
F3 F 0.5240(5) -0.0442(5) 0.3301(4) 0.143(3) Uani 1 1 d . U . . .
O3 O 0.5496(3) 0.0450(3) 0.1739(2) 0.0724(13) Uani 1 1 d . . . . .
N7 N 0.4109(3) 0.5667(3) 0.3263(2) 0.0513(12) Uani 1 1 d . . . . .
B4 B 0.8656(5) 0.4721(4) 0.1512(3) 0.0492(15) Uani 1 1 d . . . . .
F4 F 0.4870(5) -0.1670(5) 0.2593(4) 0.171(4) Uani 1 1 d . U . . .
O4 O 0.7067(4) 0.1569(3) 0.2595(2) 0.0707(13) Uani 1 1 d . . . . .
N6 N 0.4972(3) 0.6117(3) 0.3204(2) 0.0481(11) Uani 1 1 d . . . . .
B3 B 0.8618(5) 0.7435(4) 0.1372(3) 0.0483(15) Uani 1 1 d . . . . .
F5 F 0.7100(6) 0.1208(4) 0.0998(3) 0.139(3) Uani 1 1 d . U . . .
N1 N 0.5395(3) 0.6054(3) 0.4375(2) 0.0401(10) Uani 1 1 d . . . . .
F6 F 0.5905(5) -0.1650(4) 0.1782(3) 0.127(2) Uani 1 1 d . U . . .
N4 N 0.6852(3) 0.7313(3) 0.4058(2) 0.0435(10) Uani 1 1 d . . . . .
F7 F 0.7563(5) -0.0388(4) 0.3426(3) 0.127(2) Uani 1 1 d . U . . .
N5 N 0.7205(3) 0.7634(3) 0.4654(2) 0.0469(11) Uani 1 1 d . . . . .
C15 C 0.5250(6) 0.3978(4) 0.2995(3) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.578307 0.398086 0.288457 0.083 Uiso 1 1 calc R U . . .
F8 F 0.7000(7) 0.0479(5) 0.3708(4) 0.174(3) Uani 1 1 d . U . . .
N3 N 0.7351(3) 0.6370(3) 0.4721(2) 0.0447(10) Uani 1 1 d . . . . .
C16 C 0.4472(6) 0.3262(4) 0.2948(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.439119 0.270625 0.281014 0.092 Uiso 1 1 calc R U . . .
F9 F 0.4163(5) 0.1058(4) 0.1765(3) 0.123(2) Uani 1 1 d . U . . .
C17 C 0.3872(6) 0.3532(4) 0.3139(3) 0.0659(19) Uani 1 1 d . . . . .
H17 H 0.328696 0.318651 0.315550 0.079 Uiso 1 1 calc R U . . .
C93 C 0.8110(12) 0.2854(11) 0.3309(8) 0.146(5) Uani 1 1 d D U . . .
F23 F 0.8271(7) 0.3580(6) 0.3775(5) 0.107(3) Uani 0.667(14) 1 d . U P C 1
F24 F 0.8597(6) 0.3163(5) 0.2853(5) 0.104(4) Uani 0.667(14) 1 d . U P C 1
F10 F 0.8485(12) 0.2469(11) 0.3500(7) 0.157(7) Uani 0.667(14) 1 d . U P C 1
N2 N 0.7036(3) 0.5888(3) 0.4119(2) 0.0443(10) Uani 1 1 d . . . . .
F11 F 0.8529(5) -0.0246(4) 0.1517(3) 0.124(2) Uani 1 1 d . U . . .
N10 N 0.6653(3) 0.5994(3) 0.2957(2) 0.0418(10) Uani 1 1 d . . . . .
C26 C 0.2777(10) 0.4699(12) 0.3589(9) 0.056(4) Uani 0.669(18) 1 d . U P D 1
C31 C 0.2134(12) 0.4007(12) 0.3121(9) 0.070(5) Uani 0.669(18) 1 d . U P D 1
H31 H 0.233514 0.369753 0.282041 0.084 Uiso 0.669(18) 1 calc R U P D 1
C30 C 0.1235(11) 0.3742(13) 0.3067(9) 0.081(5) Uani 0.669(18) 1 d . U P D 1
C29 C 0.0931(11) 0.4215(13) 0.3498(9) 0.091(5) Uani 0.669(18) 1 d . U P D 1
H29 H 0.031343 0.403516 0.347258 0.109 Uiso 0.669(18) 1 calc R U P D 1
C28 C 0.1534(10) 0.4963(12) 0.3978(8) 0.080(4) Uani 0.669(18) 1 d . U P D 1
C27 C 0.2458(11) 0.5208(11) 0.4010(7) 0.064(3) Uani 0.669(18) 1 d . U P D 1
H27 H 0.286961 0.571086 0.431246 0.076 Uiso 0.669(18) 1 calc R U P D 1
C33 C 0.0564(12) 0.2951(13) 0.2558(10) 0.123(7) Uani 0.669(18) 1 d . U P D 1
H33A H 0.040372 0.309978 0.224029 0.185 Uiso 0.669(18) 1 calc R U P D 1
H33B H 0.003306 0.267830 0.270085 0.185 Uiso 0.669(18) 1 calc R U P D 1
H33C H 0.082847 0.257257 0.240779 0.185 Uiso 0.669(18) 1 calc R U P D 1
C32 C 0.1217(12) 0.5520(16) 0.4432(8) 0.113(7) Uani 0.669(18) 1 d . U P D 1
H32A H 0.104761 0.583784 0.425291 0.170 Uiso 0.669(18) 1 calc R U P D 1
H32B H 0.169576 0.590220 0.477490 0.170 Uiso 0.669(18) 1 calc R U P D 1
H32C H 0.070619 0.517256 0.455583 0.170 Uiso 0.669(18) 1 calc R U P D 1
F12 F 0.7008(4) -0.1087(3) 0.0762(3) 0.1108(18) Uani 1 1 d . U . . .
N11 N 0.7104(3) 0.6053(3) 0.2599(2) 0.0460(11) Uani 1 1 d . . . . .
C14 C 0.3561(5) 0.5854(5) 0.2981(3) 0.0676(18) Uani 1 1 d . . . . .
H14 H 0.294007 0.563408 0.295430 0.081 Uiso 1 1 calc R U . . .
F13 F 0.8232(6) 0.1167(5) 0.0622(4) 0.160(3) Uani 1 1 d . U . . .
N12 N 0.8709(3) 0.6076(3) 0.1396(2) 0.0407(10) Uani 1 1 d . . . . .
C13 C 0.4057(5) 0.6420(5) 0.2736(4) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.384775 0.665411 0.251594 0.087 Uiso 1 1 calc R U . . .
F14 F 0.8454(5) 0.1908(3) 0.1616(3) 0.127(2) Uani 1 1 d . U . . .
C12 C 0.4924(5) 0.6564(4) 0.2886(3) 0.0617(17) Uani 1 1 d . . . . .
H12 H 0.541705 0.692717 0.278053 0.074 Uiso 1 1 calc R U . . .
F15 F 0.6487(5) -0.1868(3) 0.2500(3) 0.1131(19) Uani 1 1 d . U . . .
N15 N 0.7127(3) 0.6367(3) 0.1456(2) 0.0482(11) Uani 1 1 d . . . . .
C5 C 0.4481(4) 0.5551(4) 0.4292(3) 0.0433(12) Uani 1 1 d . . . . .
F16 F 0.7302(5) -0.0984(5) 0.2157(4) 0.138(3) Uani 1 1 d . U . . .
N16 N 0.7552(3) 0.6978(3) 0.1236(2) 0.0476(11) Uani 1 1 d . . . . .
C1 C 0.5922(4) 0.6481(3) 0.4948(2) 0.0406(11) Uani 1 1 d . . . . .
F17 F 0.5091(4) -0.1081(3) 0.0950(3) 0.1077(17) Uani 1 1 d . U . . .
N17 N 0.7136(3) 0.4743(3) 0.1569(2) 0.0470(11) Uani 1 1 d . . . . .
C2 C 0.5537(4) 0.6350(4) 0.5427(3) 0.0483(13) Uani 1 1 d . . . . .
H2 H 0.589363 0.662902 0.581046 0.058 Uiso 1 1 calc R U . . .
F18 F 0.4220(4) 0.0091(4) 0.2361(3) 0.1181(19) Uani 1 1 d . U . . .
N18 N 0.7600(3) 0.4270(3) 0.1401(2) 0.0507(11) Uani 1 1 d . . . . .
C3 C 0.4641(4) 0.5818(4) 0.5351(3) 0.0519(14) Uani 1 1 d . . . . .
H3 H 0.439264 0.573020 0.567730 0.062 Uiso 1 1 calc R U . . .
F19 F 0.3544(5) 0.0115(5) 0.0857(4) 0.152(3) Uani 1 1 d . U . . .
N13 N 0.8672(3) 0.7430(3) 0.2425(2) 0.0482(11) Uani 1 1 d . . . . .
C4 C 0.4113(4) 0.5413(4) 0.4779(3) 0.0485(13) Uani 1 1 d . . . . .
H4 H 0.350498 0.504493 0.472013 0.058 Uiso 1 1 calc R U . . .
F20 F 0.4942(5) 0.1082(4) 0.1062(3) 0.130(2) Uani 1 1 d . U . . .
N14 N 0.8864(3) 0.7895(3) 0.2071(2) 0.0479(11) Uani 1 1 d . . . . .
C9 C 0.7157(4) 0.7977(4) 0.3882(3) 0.0578(15) Uani 1 1 d . . . . .
H9 H 0.702325 0.793753 0.349140 0.069 Uiso 1 1 calc R U . . .
F33 F 0.675(3) 0.300(3) 0.3889(19) 0.168(14) Uani 0.309(17) 1 d . U P E 2
F37 F 0.612(2) 0.1559(19) 0.3505(14) 0.127(9) Uani 0.309(17) 1 d . U P E 2
F21 F 0.5655(16) 0.2059(16) 0.2879(12) 0.122(9) Uani 0.309(17) 1 d . U P E 2
N19 N 0.8728(4) 0.5805(3) 0.2515(2) 0.0529(12) Uani 1 1 d . . . . .
C10 C 0.7691(5) 0.8715(4) 0.4357(3) 0.0646(17) Uani 1 1 d . . . . .
H10 H 0.797899 0.925804 0.435537 0.077 Uiso 1 1 calc R U . . .
F35 F 0.7167(6) 0.3562(4) 0.2865(4) 0.153(3) Uani 1 1 d . U . . .
F38 F 0.5950(8) 0.2405(7) 0.2456(7) 0.126(5) Uani 0.576(15) 1 d D U P F 1
F22 F 0.7245(13) 0.2675(10) 0.2107(7) 0.124(5) Uani 0.576(15) 1 d . U P F 1
C99 C 0.6951(9) 0.2785(8) 0.2566(7) 0.122(4) Uani 1 1 d D U . . .
N20 N 0.8934(3) 0.5161(3) 0.2221(2) 0.0508(12) Uani 1 1 d . . . . .
C11 C 0.7705(5) 0.8473(4) 0.4839(3) 0.0617(17) Uani 1 1 d . . . . .
H11 H 0.801260 0.883592 0.523000 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7864(4) 0.5399(4) 0.4487(3) 0.0577(15) Uani 1 1 d . . . . .
H7 H 0.815378 0.507687 0.451445 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7366(4) 0.5315(4) 0.3983(3) 0.0540(14) Uani 1 1 d . . . . .
H6 H 0.726860 0.491774 0.360001 0.065 Uiso 1 1 calc R U . . .
F25 F 0.8802(4) 0.1038(5) 0.2138(3) 0.135(2) Uani 1 1 d . U . . .
C38 C 0.8998(4) 0.5460(4) 0.1229(3) 0.0455(12) Uani 1 1 d . . . . .
F26 F 0.9305(5) 0.0837(6) 0.1297(4) 0.160(3) Uani 1 1 d . U . . .
C37 C 0.9568(4) 0.5472(4) 0.0821(3) 0.0522(14) Uani 1 1 d . . . . .
H37 H 0.977353 0.506135 0.071135 0.063 Uiso 1 1 calc R U . . .
F27 F 0.8034(5) -0.0391(4) 0.0364(3) 0.132(2) Uani 1 1 d . U . . .
C36 C 0.9839(4) 0.6080(4) 0.0572(3) 0.0565(16) Uani 1 1 d . . . . .
H36 H 1.021249 0.607642 0.029233 0.068 Uiso 1 1 calc R U . . .
F28 F 0.6706(5) -0.0354(5) 0.0317(3) 0.137(2) Uani 1 1 d . U . . .
C35 C 0.9537(4) 0.6699(4) 0.0752(3) 0.0521(14) Uani 1 1 d . . . . .
H35 H 0.971590 0.711831 0.059392 0.063 Uiso 1 1 calc R U . . .
F29 F 0.3770(5) -0.1318(5) 0.0596(4) 0.152(3) Uani 1 1 d . U . . .
C34 C 0.8975(4) 0.6698(3) 0.1162(2) 0.0419(12) Uani 1 1 d . . . . .
F30 F 0.4968(6) -0.0370(5) 0.0444(3) 0.141(2) Uani 1 1 d . U . . .
C19 C 0.7169(5) 0.8127(4) 0.6096(3) 0.0683(18) Uani 1 1 d . . . . .
H19 H 0.657426 0.801038 0.597750 0.082 Uiso 1 1 calc R U . . .
F31 F 0.3150(4) -0.0686(5) 0.1588(4) 0.149(3) Uani 1 1 d . U . . .
C20 C 0.7655(7) 0.8745(5) 0.6663(4) 0.088(3) Uani 1 1 d . . . . .
F32 F 0.4123(4) -0.1123(4) 0.1801(3) 0.1162(19) Uani 1 1 d . U . . .
C21 C 0.8538(7) 0.8929(5) 0.6827(4) 0.088(3) Uani 1 1 d . . . . .
H21 H 0.886323 0.934469 0.720173 0.106 Uiso 1 1 calc R U . . .
C22 C 0.8948(6) 0.8529(5) 0.6467(4) 0.078(2) Uani 1 1 d . . . . .
C98 C 0.6457(10) 0.2227(9) 0.3377(7) 0.133(4) Uani 1 1 d D U . . .
C23 C 0.8465(5) 0.7918(4) 0.5899(3) 0.0598(16) Uani 1 1 d . . . . .
H23 H 0.875869 0.766111 0.564220 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6945(4) 0.7153(4) 0.1012(3) 0.0542(14) Uani 1 1 d . . . . .
H44 H 0.707190 0.756287 0.084796 0.065 Uiso 1 1 calc R U . . .
F34 F 0.5761(8) 0.1573(7) 0.3193(6) 0.140(6) Uani 0.691(17) 1 d . U P E 1
F39 F 0.6385(8) 0.2904(6) 0.3666(5) 0.108(4) Uani 0.691(17) 1 d . U P E 1
F36 F 0.6973(14) 0.2119(10) 0.3857(6) 0.200(7) Uani 0.691(17) 1 d D U P E 1
C43 C 0.6095(5) 0.6631(4) 0.1064(3) 0.0598(16) Uani 1 1 d . . . . .
H43 H 0.554788 0.660975 0.093619 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6236(4) 0.6151(4) 0.1344(3) 0.0536(14) Uani 1 1 d . . . . .
H42 H 0.578654 0.573904 0.144109 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6278(4) 0.4205(4) 0.1512(3) 0.0603(16) Uani 1 1 d . . . . .
H45 H 0.581746 0.436200 0.159374 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6166(5) 0.3385(4) 0.1314(4) 0.0676(19) Uani 1 1 d . . . . .
H46 H 0.563419 0.289422 0.123676 0.081 Uiso 1 1 calc R U . . .
F40 F 0.792(2) 0.2533(17) 0.3804(11) 0.157(9) Uani 0.333(14) 1 d D U P C 2
F42 F 0.8646(13) 0.2600(11) 0.3292(10) 0.084(5) Uani 0.333(14) 1 d . U P C 2
F41 F 0.8122(14) 0.3715(13) 0.3537(10) 0.113(7) Uani 0.333(14) 1 d . U P C 2
C47 C 0.7017(5) 0.3451(4) 0.1255(3) 0.0642(17) Uani 1 1 d . . . . .
H47 H 0.716343 0.300040 0.113442 0.077 Uiso 1 1 calc R U . . .
C39 C 0.8843(5) 0.7981(4) 0.2991(3) 0.0625(16) Uani 1 1 d . . . . .
H39 H 0.877369 0.783331 0.332522 0.075 Uiso 1 1 calc R U . . .
C40 C 0.9133(5) 0.8791(5) 0.3012(3) 0.0683(18) Uani 1 1 d . . . . .
H40 H 0.929685 0.928278 0.335036 0.082 Uiso 1 1 calc R U . . .
C41 C 0.9128(5) 0.8716(4) 0.2420(3) 0.0590(15) Uani 1 1 d . . . . .
H41 H 0.928066 0.915772 0.228514 0.071 Uiso 1 1 calc R U . . .
F44 F 0.7999(17) 0.3118(13) 0.2498(11) 0.150(8) Uani 0.424(15) 1 d . U P F 2
F45 F 0.6680(16) 0.2372(14) 0.2023(11) 0.135(8) Uani 0.424(15) 1 d . U P F 2
C50 C 0.9256(5) 0.4957(5) 0.2639(3) 0.0624(17) Uani 1 1 d . . . . .
H50 H 0.943380 0.452761 0.255657 0.075 Uiso 1 1 calc R U . . .
C49 C 0.9278(5) 0.5469(5) 0.3188(3) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.948052 0.547275 0.355419 0.084 Uiso 1 1 calc R U . . .
C48 C 0.8941(5) 0.5991(5) 0.3100(3) 0.0631(17) Uani 1 1 d . . . . .
H48 H 0.887139 0.641186 0.340449 0.076 Uiso 1 1 calc R U . . .
C60 C 0.8663(4) 0.3399(4) 0.0667(3) 0.0527(14) Uani 1 1 d . . . . .
H60 H 0.809929 0.328874 0.048443 0.063 Uiso 1 1 calc R U . . .
C61 C 0.9047(4) 0.2895(4) 0.0380(3) 0.0553(15) Uani 1 1 d . . . . .
C62 C 0.9891(5) 0.3062(4) 0.0639(3) 0.0617(17) Uani 1 1 d . . . . .
H62 H 1.015043 0.271227 0.045234 0.074 Uiso 1 1 calc R U . . .
C63 C 1.0365(5) 0.3757(5) 0.1184(3) 0.0613(17) Uani 1 1 d . . . . .
C64 C 0.9945(4) 0.4246(4) 0.1466(3) 0.0585(15) Uani 1 1 d . . . . .
H64 H 1.025203 0.470117 0.182827 0.070 Uiso 1 1 calc R U . . .
C56 C 0.9913(4) 0.8756(4) 0.1270(3) 0.0528(14) Uani 1 1 d . . . . .
H56 H 1.019602 0.887008 0.165113 0.063 Uiso 1 1 calc R U . . .
C55 C 1.0366(4) 0.9272(4) 0.0962(3) 0.0568(15) Uani 1 1 d . . . . .
C54 C 0.9938(5) 0.9094(4) 0.0391(3) 0.0573(15) Uani 1 1 d . . . . .
H54 H 1.022367 0.943965 0.018569 0.069 Uiso 1 1 calc R U . . .
C53 C 0.9101(5) 0.8416(4) 0.0125(3) 0.0539(14) Uani 1 1 d . . . . .
C52 C 0.8671(4) 0.7915(4) 0.0448(3) 0.0527(14) Uani 1 1 d . . . . .
H52 H 0.810739 0.745620 0.026932 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7193(10) 0.9189(8) 0.7072(6) 0.074(5) Uani 0.5 1 d . . P . .
H24A H 0.676330 0.924592 0.683574 0.112 Uiso 0.5 1 calc R U P . .
H24B H 0.763449 0.974065 0.734016 0.112 Uiso 0.5 1 calc R U P . .
H24C H 0.688729 0.886410 0.730206 0.112 Uiso 0.5 1 calc R U P . .
C25 C 0.9944(7) 0.8749(6) 0.6630(5) 0.117(4) Uani 1 1 d . . . . .
H25A H 1.023067 0.880973 0.629704 0.175 Uiso 1 1 calc R U . . .
H25B H 0.998970 0.830411 0.672095 0.175 Uiso 1 1 calc R U . . .
H25C H 1.023606 0.927089 0.697462 0.175 Uiso 1 1 calc R U . . .
C65 C 0.8545(5) 0.2169(4) -0.0207(3) 0.0704(19) Uani 1 1 d . . . . .
H65A H 0.801120 0.175989 -0.014453 0.106 Uiso 1 1 calc R U . . .
H65B H 0.892391 0.190963 -0.036675 0.106 Uiso 1 1 calc R U . . .
H65C H 0.837920 0.237460 -0.048573 0.106 Uiso 1 1 calc R U . . .
C66 C 1.1309(6) 0.3971(7) 0.1457(4) 0.088(3) Uani 1 1 d . . . . .
H66A H 1.130618 0.349187 0.152161 0.133 Uiso 1 1 calc R U . . .
H66B H 1.151150 0.444501 0.183434 0.133 Uiso 1 1 calc R U . . .
H66C H 1.170792 0.411342 0.118906 0.133 Uiso 1 1 calc R U . . .
C58 C 1.1305(5) 1.0003(5) 0.1237(4) 0.080(2) Uani 1 1 d . . . . .
H58A H 1.125740 1.049430 0.149535 0.121 Uiso 1 1 calc R U . . .
H58B H 1.160838 1.012535 0.092337 0.121 Uiso 1 1 calc R U . . .
H58C H 1.164231 0.984937 0.146748 0.121 Uiso 1 1 calc R U . . .
C57 C 0.8667(5) 0.8215(5) -0.0496(3) 0.0701(19) Uani 1 1 d . U . . .
H57A H 0.846757 0.863018 -0.048971 0.105 Uiso 1 1 calc R U . . .
H57B H 0.815917 0.766381 -0.064169 0.105 Uiso 1 1 calc R U . . .
H57C H 0.909554 0.822014 -0.075556 0.105 Uiso 1 1 calc R U . . .
C151 C 0.3778(6) 0.3020(7) 0.1084(5) 0.100(3) Uani 1 1 d D . . . .
C152 C 0.3939(6) 0.3244(7) 0.0587(4) 0.098(3) Uani 1 1 d D . . . .
H152 H 0.401481 0.288553 0.023993 0.118 Uiso 1 1 calc R U . . .
C153 C 0.3984(7) 0.4007(6) 0.0622(4) 0.102(3) Uani 1 1 d D . . . .
H153 H 0.405335 0.413661 0.028011 0.122 Uiso 1 1 calc R U . . .
C154 C 0.3932(6) 0.4589(7) 0.1130(5) 0.111(3) Uani 1 1 d D . . . .
H154 H 0.397971 0.510715 0.114358 0.133 Uiso 1 1 calc R U . . .
C67 C 0.3805(8) 0.4354(8) 0.1619(5) 0.122(4) Uani 1 1 d D . . . .
H67 H 0.377287 0.472701 0.197728 0.146 Uiso 1 1 calc R U . . .
C68 C 0.3725(6) 0.3579(8) 0.1588(5) 0.099(3) Uani 1 1 d D . . . .
H68 H 0.363184 0.343857 0.192484 0.119 Uiso 1 1 calc R U . . .
C69 C 0.3692(9) 0.2220(9) 0.1065(9) 0.185(8) Uani 1 1 d . . . . .
H69A H 0.307274 0.180377 0.091589 0.278 Uiso 1 1 calc R U . . .
H69B H 0.388456 0.226981 0.146180 0.278 Uiso 1 1 calc R U . . .
H69C H 0.406005 0.204924 0.080328 0.278 Uiso 1 1 calc R U . . .
C70 C 0.1673(8) -0.2275(10) 0.2619(6) 0.138(4) Uani 1 1 d D U . . .
C71 C 0.2577(8) -0.1777(9) 0.2909(6) 0.139(4) Uani 1 1 d D U . . .
H71 H 0.292136 -0.127067 0.286314 0.167 Uiso 1 1 calc R U . . .
C72 C 0.2950(11) -0.2060(10) 0.3269(7) 0.158(5) Uani 1 1 d D U . . .
H72 H 0.354996 -0.172027 0.346218 0.190 Uiso 1 1 calc R U . . .
C73 C 0.2486(11) -0.2819(10) 0.3361(8) 0.177(5) Uani 1 1 d D U . . .
H73 H 0.274958 -0.298613 0.360801 0.213 Uiso 1 1 calc R U . . .
C74 C 0.1606(11) -0.3291(11) 0.3051(7) 0.164(5) Uani 1 1 d D U . . .
H74 H 0.125536 -0.380767 0.308061 0.197 Uiso 1 1 calc R U . . .
C75 C 0.1226(10) -0.3005(9) 0.2691(6) 0.136(4) Uani 1 1 d D U . . .
H75 H 0.062887 -0.334621 0.249193 0.164 Uiso 1 1 calc R U . . .
C76 C 0.1323(13) -0.1949(12) 0.2257(8) 0.198(8) Uani 1 1 d . U . . .
H76A H 0.112262 -0.156053 0.250641 0.297 Uiso 1 1 calc R U . . .
H76B H 0.082562 -0.240901 0.194942 0.297 Uiso 1 1 calc R U . . .
H76C H 0.178967 -0.166010 0.207328 0.297 Uiso 1 1 calc R U . . .
C77 C 0.7342(9) 0.3845(9) -0.0859(7) 0.131(4) Uani 1 1 d . . . . .
C78 C 0.6585(9) 0.3256(8) -0.0794(8) 0.140(5) Uani 1 1 d . . . . .
H78 H 0.635594 0.269643 -0.106260 0.169 Uiso 1 1 calc R U . . .
C79 C 0.6133(12) 0.3463(11) -0.0331(9) 0.157(6) Uani 1 1 d . . . . .
H79 H 0.563608 0.303147 -0.028428 0.188 Uiso 1 1 calc R U . . .
C80 C 0.6372(12) 0.4195(11) 0.0014(6) 0.131(4) Uani 1 1 d . . . . .
H80 H 0.603714 0.430484 0.030612 0.158 Uiso 1 1 calc R U . . .
C81 C 0.7109(12) 0.4851(9) -0.0016(6) 0.138(5) Uani 1 1 d . . . . .
H81 H 0.727884 0.540352 0.024756 0.166 Uiso 1 1 calc R U . . .
C82 C 0.7625(9) 0.4669(7) -0.0470(6) 0.124(4) Uani 1 1 d . . . . .
H82 H 0.814153 0.510292 -0.049744 0.149 Uiso 1 1 calc R U . . .
C83 C 0.7833(12) 0.3683(15) -0.1329(8) 0.208(9) Uani 1 1 d . . . . .
H83A H 0.804971 0.329311 -0.129739 0.312 Uiso 1 1 calc R U . . .
H83B H 0.833462 0.420420 -0.129164 0.312 Uiso 1 1 calc R U . . .
H83C H 0.744166 0.344303 -0.171328 0.312 Uiso 1 1 calc R U . . .
C84 C 0.5582(10) -0.0935(8) 0.3054(6) 0.119(4) Uani 1 1 d . . . . .
C85 C 0.6335(6) -0.0588(5) 0.2734(4) 0.0682(19) Uani 1 1 d . . . . .
C86 C 0.7247(8) -0.0018(7) 0.3198(6) 0.117(4) Uani 1 1 d . . . . .
C87 C 0.7719(5) 0.0417(4) 0.1258(3) 0.0587(16) Uani 1 1 d . . . . .
C88 C 0.7908(11) 0.1199(9) 0.1123(7) 0.128(5) Uani 1 1 d . . . . .
C89 C 0.6473(9) -0.1307(7) 0.2307(5) 0.103(3) Uani 1 1 d . . . . .
C90 C 0.4663(5) 0.0010(6) 0.1422(4) 0.077(2) Uani 1 1 d . . . . .
C91 C 0.4314(9) 0.0563(9) 0.1262(7) 0.127(4) Uani 1 1 d . . . . .
C94 C 0.8596(8) 0.0500(9) 0.1562(7) 0.116(4) Uani 1 1 d . . . . .
C95 C 0.7347(8) -0.0382(7) 0.0665(5) 0.099(3) Uani 1 1 d . . . . .
C96 C 0.4609(7) -0.0716(7) 0.0839(5) 0.101(3) Uani 1 1 d . . . . .
C97 C 0.4014(7) -0.0448(8) 0.1786(6) 0.103(3) Uani 1 1 d . . . . .
C101 C 0.5460(17) 0.842(2) 0.4715(13) 0.184(10) Uani 0.5 1 d DG U P . .
H101 H 0.586693 0.842961 0.445720 0.220 Uiso 0.5 1 calc R U P . .
C102 C 0.463(2) 0.7713(15) 0.4566(10) 0.157(9) Uani 0.5 1 d DG U P . .
H102 H 0.447844 0.725073 0.420848 0.189 Uiso 0.5 1 calc R U P . .
C103 C 0.4020(16) 0.7698(19) 0.4952(16) 0.236(12) Uani 0.5 1 d DG U P . .
H103 H 0.346328 0.722551 0.485208 0.283 Uiso 0.5 1 calc R U P . .
C147 C 0.424(3) 0.839(3) 0.5486(15) 0.344(14) Uani 0.5 1 d G U P . .
H147 H 0.383660 0.837919 0.574441 0.413 Uiso 0.5 1 calc R U P . .
C148 C 0.508(3) 0.910(2) 0.5635(12) 0.333(14) Uani 0.5 1 d G U P . .
H148 H 0.522508 0.955809 0.599314 0.399 Uiso 0.5 1 calc R U P . .
C149 C 0.5684(19) 0.9111(15) 0.5250(16) 0.251(12) Uani 0.5 1 d G U P . .
H149 H 0.624026 0.958331 0.534955 0.301 Uiso 0.5 1 calc R U P . .
C100 C 1.0969(12) 0.8996(11) 0.4182(7) 0.119(6) Uani 0.5 1 d DG U P . .
C104 C 1.1287(12) 0.8434(14) 0.4227(9) 0.165(9) Uani 0.5 1 d G U P . .
H104 H 1.170988 0.834703 0.400424 0.198 Uiso 0.5 1 calc R U P . .
C105 C 1.0975(17) 0.8002(13) 0.4606(11) 0.208(11) Uani 0.5 1 d G U P . .
H105 H 1.118757 0.762599 0.463647 0.250 Uiso 0.5 1 calc R U P . .
C106 C 1.0343(16) 0.8132(14) 0.4940(10) 0.223(11) Uani 0.5 1 d G U P . .
H106 H 1.013376 0.784298 0.519299 0.267 Uiso 0.5 1 calc R U P . .
C107 C 1.0025(12) 0.8694(14) 0.4894(8) 0.163(9) Uani 0.5 1 d G U P . .
H107 H 0.960226 0.878100 0.511729 0.195 Uiso 0.5 1 calc R U P . .
C108 C 1.0338(12) 0.9126(11) 0.4515(8) 0.121(6) Uani 0.5 1 d G U P . .
H108 H 1.012456 0.950204 0.448507 0.145 Uiso 0.5 1 calc R U P . .
C18 C 0.7560(4) 0.7680(4) 0.5703(3) 0.0512(14) Uani 1 1 d . . . . .
C59 C 0.9082(4) 0.4081(4) 0.1228(3) 0.0487(13) Uani 1 1 d . . . . .
C51 C 0.9057(4) 0.8079(4) 0.1029(3) 0.0484(13) Uani 1 1 d . . . . .
C8 C 0.7839(4) 0.6068(4) 0.4945(3) 0.0501(13) Uani 1 1 d . . . . .
H8 H 0.811561 0.627686 0.534524 0.060 Uiso 1 1 calc R U . . .
C150 C 1.127(3) 0.948(2) 0.3858(17) 0.209(15) Uani 0.5 1 d D U P . .
C92 C 0.7155(6) 0.2321(4) 0.2976(4) 0.074(2) Uani 1 1 d . U . . .
C28D C 0.136(2) 0.446(3) 0.3716(18) 0.083(7) Uani 0.331(18) 1 d . U P D 2
C27D C 0.240(3) 0.483(3) 0.3813(19) 0.079(9) Uani 0.331(18) 1 d . U P D 2
H27D H 0.271828 0.532171 0.415265 0.094 Uiso 0.331(18) 1 calc R U P D 2
C26D C 0.292(3) 0.453(3) 0.3456(18) 0.072(9) Uani 0.331(18) 1 d D U P D 2
C31D C 0.232(2) 0.379(2) 0.2980(16) 0.066(7) Uani 0.331(18) 1 d D U P D 2
H31D H 0.261402 0.354104 0.271545 0.079 Uiso 0.331(18) 1 calc R U P D 2
C30D C 0.1391(19) 0.333(2) 0.2810(17) 0.094(9) Uani 0.331(18) 1 d D U P D 2
C33D C 0.088(3) 0.257(3) 0.228(2) 0.137(17) Uani 0.331(18) 1 d . U P D 2
H33D H 0.084767 0.272741 0.193747 0.206 Uiso 0.331(18) 1 calc R U P D 2
H33E H 0.028012 0.227997 0.233690 0.206 Uiso 0.331(18) 1 calc R U P D 2
H33F H 0.117048 0.221133 0.220483 0.206 Uiso 0.331(18) 1 calc R U P D 2
C32D C 0.088(2) 0.484(3) 0.4152(18) 0.106(10) Uani 0.331(18) 1 d . U P D 2
H32D H 0.131483 0.532111 0.448337 0.159 Uiso 0.331(18) 1 calc R U P D 2
H32E H 0.049370 0.442357 0.429923 0.159 Uiso 0.331(18) 1 calc R U P D 2
H32F H 0.052454 0.500555 0.395176 0.159 Uiso 0.331(18) 1 calc R U P D 2
C29D C 0.096(3) 0.369(3) 0.3219(19) 0.091(10) Uani 0.331(18) 1 d D U P D 2
H29D H 0.033394 0.339059 0.315445 0.109 Uiso 0.331(18) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.716(4) . ?
Al1 O2 1.711(5) . ?
Al1 O3 1.708(5) . ?
Al1 O4 1.715(5) . ?
F1 C84 1.344(12) . ?
O1 C85 1.340(8) . ?
N9 B2 1.569(10) . ?
N9 N8 1.371(7) . ?
N9 C17 1.353(8) . ?
B2 N7 1.574(8) . ?
B2 C26 1.668(16) . ?
B2 C5 1.627(9) . ?
B2 C26D 1.44(4) . ?
Mo2 N11 1.916(6) . ?
Mo2 N12 2.078(6) . ?
Mo2 N15 2.131(6) . ?
Mo2 N17 2.141(6) . ?
Mo2 N13 2.137(6) . ?
Mo2 N19 2.158(6) . ?
Mo1 N8 2.167(5) . ?
Mo1 N6 2.104(5) . ?
Mo1 N1 2.167(5) . ?
Mo1 N4 2.116(5) . ?
Mo1 N2 2.166(5) . ?
Mo1 N10 1.884(5) . ?
F2 C86 1.264(12) . ?
O2 C87 1.334(8) . ?
N8 Mo1D 2.44(2) . ?
N8 C15 1.332(8) . ?
B1 N5 1.582(7) . ?
B1 N3 1.578(8) . ?
B1 C1 1.631(8) . ?
B1 C18 1.617(9) . ?
Mo2D N11 1.70(4) . ?
Mo2D N12 2.30(4) . ?
Mo2D N15 2.21(2) . ?
Mo2D N17 2.143(15) . ?
Mo2D N13 2.174(17) . ?
Mo2D N19 2.125(15) . ?
Mo1D N6 2.49(2) . ?
Mo1D N4 2.124(17) . ?
Mo1D N2 2.051(19) . ?
Mo1D N10 1.28(5) . ?
Mo1D N11 2.42(5) . ?
F3 C84 1.271(12) . ?
O3 C90 1.322(9) . ?
N7 N6 1.372(7) . ?
N7 C14 1.339(8) . ?
B4 N18 1.566(8) . ?
B4 N20 1.582(9) . ?
B4 C38 1.647(8) . ?
B4 C59 1.609(9) . ?
F4 C84 1.442(16) . ?
O4 C92 1.345(8) . ?
N6 C12 1.332(7) . ?
B3 N16 1.581(9) . ?
B3 N14 1.561(8) . ?
B3 C34 1.655(8) . ?
B3 C51 1.628(8) . ?
F5 C88 1.374(15) . ?
N1 C5 1.379(7) . ?
N1 C1 1.384(7) . ?
F6 C89 1.334(13) . ?
N4 N5 1.359(6) . ?
N4 C9 1.352(7) . ?
F7 C86 1.260(11) . ?
N5 C11 1.339(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(11) . ?
F8 C86 1.457(16) . ?
N3 N2 1.370(6) . ?
N3 C8 1.349(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.320(12) . ?
F9 C91 1.360(15) . ?
C17 H17 0.9300 . ?
C93 F23 1.357(18) . ?
C93 F24 1.513(18) . ?
C93 F10 1.30(2) . ?
C93 F40 1.491(18) . ?
C93 F42 1.17(2) . ?
C93 F41 1.51(3) . ?
C93 C92 1.495(18) . ?
N2 C6 1.348(7) . ?
F11 C94 1.322(13) . ?
N10 N11 1.163(7) . ?
C26 C31 1.38(2) . ?
C26 C27 1.42(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.35(2) . ?
C30 C29 1.38(3) . ?
C30 C33 1.51(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.41(2) . ?
C28 C27 1.40(2) . ?
C28 C32 1.51(2) . ?
C27 H27 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
F12 C95 1.310(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.369(10) . ?
F13 C88 1.327(12) . ?
N12 C38 1.371(7) . ?
N12 C34 1.378(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.361(10) . ?
F14 C88 1.372(16) . ?
C12 H12 0.9300 . ?
F15 C89 1.292(9) . ?
N15 N16 1.360(7) . ?
N15 C42 1.353(8) . ?
C5 C4 1.390(8) . ?
F16 C89 1.371(13) . ?
N16 C44 1.330(7) . ?
C1 C2 1.380(8) . ?
F17 C96 1.319(11) . ?
N17 N18 1.372(7) . ?
N17 C45 1.332(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(9) . ?
F18 C97 1.343(13) . ?
N18 C47 1.347(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(9) . ?
F19 C91 1.335(13) . ?
N13 N14 1.369(7) . ?
N13 C39 1.339(8) . ?
C4 H4 0.9300 . ?
F20 C91 1.331(15) . ?
N14 C41 1.350(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(9) . ?
F33 C98 1.43(4) . ?
F37 C98 1.29(3) . ?
F21 C98 1.62(3) . ?
N19 N20 1.363(7) . ?
N19 C48 1.330(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(9) . ?
F35 C99 1.273(13) . ?
F38 C99 1.486(14) . ?
F22 C99 1.210(17) . ?
C99 F44 1.62(3) . ?
C99 F45 1.23(2) . ?
C99 C92 1.626(15) . ?
N20 C50 1.355(8) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.372(9) . ?
C7 C8 1.381(9) . ?
C6 H6 0.9300 . ?
F25 C94 1.344(14) . ?
C38 C37 1.383(8) . ?
F26 C94 1.377(12) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(8) . ?
F27 C95 1.371(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(8) . ?
F28 C95 1.362(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.377(8) . ?
F29 C96 1.330(11) . ?
F30 C96 1.345(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(10) . ?
C19 C18 1.406(10) . ?
F31 C97 1.331(11) . ?
C20 C21 1.370(13) . ?
C20 C24 1.509(15) . ?
F32 C97 1.361(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.341(13) . ?
C22 C23 1.397(10) . ?
C22 C25 1.532(13) . ?
C98 F34 1.213(16) . ?
C98 F39 1.283(15) . ?
C98 F36 1.531(15) . ?
C98 C92 1.522(14) . ?
C23 H23 0.9300 . ?
C23 C18 1.392(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.384(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.374(9) . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.376(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(10) . ?
F40 F42 1.75(4) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.373(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(10) . ?
C41 H41 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.339(10) . ?
C49 H49 0.9300 . ?
C49 C48 1.378(10) . ?
C48 H48 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.365(9) . ?
C60 C59 1.413(9) . ?
C61 C62 1.379(10) . ?
C61 C65 1.500(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.409(10) . ?
C63 C64 1.387(9) . ?
C63 C66 1.512(10) . ?
C64 H64 0.9300 . ?
C64 C59 1.393(9) . ?
C56 H56 0.9300 . ?
C56 C55 1.403(9) . ?
C56 C51 1.392(9) . ?
C55 C54 1.392(9) . ?
C55 C58 1.522(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(9) . ?
C53 C52 1.402(8) . ?
C53 C57 1.492(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.397(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C151 C152 1.393(8) . ?
C151 C68 1.346(15) . ?
C151 C69 1.431(16) . ?
C152 H152 0.9300 . ?
C152 C153 1.375(8) . ?
C153 H153 0.9300 . ?
C153 C154 1.373(9) . ?
C154 H154 0.9300 . ?
C154 C67 1.383(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.379(9) . ?
C68 H68 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.397(9) . ?
C70 C75 1.335(18) . ?
C70 C76 1.45(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.400(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.409(9) . ?
C73 H73 0.9300 . ?
C73 C74 1.377(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.410(9) . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.344(17) . ?
C77 C82 1.376(17) . ?
C77 C83 1.437(19) . ?
C78 H78 0.9300 . ?
C78 C79 1.40(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.225(19) . ?
C80 H80 0.9300 . ?
C80 C81 1.356(19) . ?
C81 H81 0.9300 . ?
C81 C82 1.445(19) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C85 1.517(12) . ?
C85 C86 1.564(13) . ?
C85 C89 1.505(12) . ?
C87 C88 1.516(12) . ?
C87 C94 1.532(14) . ?
C87 C95 1.554(12) . ?
C90 C91 1.518(13) . ?
C90 C96 1.564(14) . ?
C90 C97 1.570(13) . ?
C101 H101 0.9300 . ?
C101 C102 1.3900 . ?
C101 C149 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C147 1.3900 . ?
C147 H147 0.9300 . ?
C147 C148 1.3900 . ?
C148 H148 0.9300 . ?
C148 C149 1.3900 . ?
C149 H149 0.9300 . ?
C100 C104 1.3900 . ?
C100 C108 1.3900 . ?
C100 C150 1.343(19) . ?
C104 H104 0.9300 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
C107 C108 1.3900 . ?
C108 H108 0.9300 . ?
C8 H8 0.9300 . ?
C28D C27D 1.54(6) . ?
C28D C32D 1.51(5) . ?
C28D C29D 1.39(6) . ?
C27D H27D 0.9300 . ?
C27D C26D 1.39(5) . ?
C26D C31D 1.40(2) . ?
C31D H31D 0.9300 . ?
C31D C30D 1.38(4) . ?
C30D C33D 1.45(5) . ?
C30D C29D 1.39(2) . ?
C33D H33D 0.9600 . ?
C33D H33E 0.9600 . ?
C33D H33F 0.9600 . ?
C32D H32D 0.9600 . ?
C32D H32E 0.9600 . ?
C32D H32F 0.9600 . ?
C29D H29D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 108.8(2) . . ?
O2 Al1 O4 109.4(3) . . ?
O3 Al1 O1 107.2(3) . . ?
O3 Al1 O2 112.6(3) . . ?
O3 Al1 O4 108.5(3) . . ?
O4 Al1 O1 110.2(3) . . ?
C85 O1 Al1 149.7(5) . . ?
N8 N9 B2 118.9(5) . . ?
C17 N9 B2 133.5(6) . . ?
C17 N9 N8 107.3(6) . . ?
N9 B2 N7 107.5(5) . . ?
N9 B2 C26 117.4(8) . . ?
N9 B2 C5 103.7(5) . . ?
N7 B2 C26 104.1(9) . . ?
N7 B2 C5 110.7(5) . . ?
C5 B2 C26 113.4(8) . . ?
C26D B2 N9 100.7(18) . . ?
C26D B2 N7 107(2) . . ?
C26D B2 C5 125.2(19) . . ?
N11 Mo2 N12 177.2(3) . . ?
N11 Mo2 N15 95.4(2) . . ?
N11 Mo2 N17 89.8(2) . . ?
N11 Mo2 N13 94.3(2) . . ?
N11 Mo2 N19 91.3(2) . . ?
N12 Mo2 N15 86.7(2) . . ?
N12 Mo2 N17 88.2(2) . . ?
N12 Mo2 N13 87.7(2) . . ?
N12 Mo2 N19 86.5(2) . . ?
N15 Mo2 N17 95.1(2) . . ?
N15 Mo2 N13 84.9(2) . . ?
N15 Mo2 N19 173.3(2) . . ?
N17 Mo2 N19 84.7(2) . . ?
N13 Mo2 N17 175.8(2) . . ?
N13 Mo2 N19 94.9(2) . . ?
N6 Mo1 N8 83.6(2) . . ?
N6 Mo1 N1 86.9(2) . . ?
N6 Mo1 N4 95.40(18) . . ?
N6 Mo1 N2 171.9(2) . . ?
N1 Mo1 N8 86.41(19) . . ?
N4 Mo1 N8 172.9(2) . . ?
N4 Mo1 N1 86.54(17) . . ?
N4 Mo1 N2 83.85(18) . . ?
N2 Mo1 N8 96.17(18) . . ?
N2 Mo1 N1 84.98(17) . . ?
N10 Mo1 N8 96.3(2) . . ?
N10 Mo1 N6 95.4(2) . . ?
N10 Mo1 N1 176.6(2) . . ?
N10 Mo1 N4 90.8(2) . . ?
N10 Mo1 N2 92.8(2) . . ?
C87 O2 Al1 155.1(5) . . ?
N9 N8 Mo1 120.3(4) . . ?
N9 N8 Mo1D 135.4(9) . . ?
C15 N8 N9 107.3(6) . . ?
C15 N8 Mo1 131.1(5) . . ?
C15 N8 Mo1D 117.1(9) . . ?
N5 B1 C1 111.1(4) . . ?
N5 B1 C18 105.0(5) . . ?
N3 B1 N5 106.6(5) . . ?
N3 B1 C1 103.7(4) . . ?
N3 B1 C18 113.1(5) . . ?
C18 B1 C1 117.0(5) . . ?
N11 Mo2D N12 178.3(10) . . ?
N11 Mo2D N15 99.3(9) . . ?
N11 Mo2D N17 96.0(12) . . ?
N11 Mo2D N13 99.8(11) . . ?
N11 Mo2D N19 99.0(14) . . ?
N15 Mo2D N12 79.7(12) . . ?
N17 Mo2D N12 82.7(10) . . ?
N17 Mo2D N15 92.7(8) . . ?
N17 Mo2D N13 164(2) . . ?
N13 Mo2D N12 81.5(11) . . ?
N13 Mo2D N15 82.1(7) . . ?
N19 Mo2D N12 82.0(9) . . ?
N19 Mo2D N15 162(2) . . ?
N19 Mo2D N17 85.5(5) . . ?
N19 Mo2D N13 94.7(6) . . ?
N8 Mo1D N6 70.6(7) . . ?
N4 Mo1D N8 139(2) . . ?
N4 Mo1D N6 84.8(8) . . ?
N4 Mo1D N11 107.5(14) . . ?
N2 Mo1D N8 91.4(10) . . ?
N2 Mo1D N6 139(2) . . ?
N2 Mo1D N4 86.5(8) . . ?
N2 Mo1D N11 115.2(15) . . ?
N10 Mo1D N8 104.4(9) . . ?
N10 Mo1D N6 98.0(8) . . ?
N10 Mo1D N4 111.3(15) . . ?
N10 Mo1D N2 122.0(19) . . ?
N10 Mo1D N11 8.3(5) . . ?
N11 Mo1D N8 110.3(11) . . ?
N11 Mo1D N6 105.3(10) . . ?
C90 O3 Al1 153.0(5) . . ?
N6 N7 B2 122.0(5) . . ?
C14 N7 B2 130.1(5) . . ?
C14 N7 N6 107.9(5) . . ?
N18 B4 N20 102.9(5) . . ?
N18 B4 C38 110.1(5) . . ?
N18 B4 C59 113.2(5) . . ?
N20 B4 C38 108.8(5) . . ?
N20 B4 C59 113.0(5) . . ?
C59 B4 C38 108.7(5) . . ?
C92 O4 Al1 153.8(5) . . ?
N7 N6 Mo1 119.1(3) . . ?
N7 N6 Mo1D 130.8(9) . . ?
C12 N6 Mo1 134.3(4) . . ?
C12 N6 Mo1D 121.9(10) . . ?
C12 N6 N7 106.6(5) . . ?
N16 B3 C34 108.1(5) . . ?
N16 B3 C51 114.2(5) . . ?
N14 B3 N16 103.3(5) . . ?
N14 B3 C34 109.9(4) . . ?
N14 B3 C51 112.7(5) . . ?
C51 B3 C34 108.4(5) . . ?
C5 N1 Mo1 119.3(4) . . ?
C5 N1 C1 120.2(5) . . ?
C1 N1 Mo1 119.7(3) . . ?
N5 N4 Mo1 120.1(3) . . ?
N5 N4 Mo1D 126.0(8) . . ?
C9 N4 Mo1 133.6(4) . . ?
C9 N4 Mo1D 123.5(12) . . ?
C9 N4 N5 106.3(5) . . ?
N4 N5 B1 121.7(4) . . ?
C11 N5 B1 129.2(5) . . ?
C11 N5 N4 109.1(5) . . ?
N8 C15 H15 125.5 . . ?
N8 C15 C16 108.9(8) . . ?
C16 C15 H15 125.5 . . ?
N2 N3 B1 118.6(4) . . ?
C8 N3 B1 132.7(5) . . ?
C8 N3 N2 108.2(5) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(7) . . ?
C17 C16 H16 126.9 . . ?
N9 C17 H17 124.9 . . ?
C16 C17 N9 110.3(7) . . ?
C16 C17 H17 124.9 . . ?
F23 C93 F24 103.5(13) . . ?
F23 C93 C92 115.8(14) . . ?
F10 C93 F23 107.6(16) . . ?
F10 C93 F24 109.9(16) . . ?
F10 C93 C92 115.9(15) . . ?
F40 C93 F41 106.5(18) . . ?
F40 C93 C92 92.3(16) . . ?
F42 C93 F40 81(2) . . ?
F42 C93 F41 135.9(18) . . ?
F42 C93 C92 123.7(16) . . ?
C92 C93 F24 103.1(12) . . ?
C92 C93 F41 99.7(14) . . ?
N3 N2 Mo1 121.4(3) . . ?
N3 N2 Mo1D 131.4(8) . . ?
C6 N2 Mo1 131.2(4) . . ?
C6 N2 Mo1D 121.0(10) . . ?
C6 N2 N3 106.7(5) . . ?
N11 N10 Mo1 173.7(5) . . ?
N11 N10 Mo1D 162.6(8) . . ?
C31 C26 B2 123.5(13) . . ?
C31 C26 C27 116.2(14) . . ?
C27 C26 B2 119.3(12) . . ?
C26 C31 H31 117.5 . . ?
C30 C31 C26 125.0(17) . . ?
C30 C31 H31 117.5 . . ?
C31 C30 C29 118.0(16) . . ?
C31 C30 C33 122(2) . . ?
C29 C30 C33 119.7(18) . . ?
C30 C29 H29 119.2 . . ?
C30 C29 C28 121.6(15) . . ?
C28 C29 H29 119.2 . . ?
C29 C28 C32 122.4(14) . . ?
C27 C28 C29 117.8(16) . . ?
C27 C28 C32 119.7(15) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(15) . . ?
C28 C27 H27 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Mo2D N11 Mo1D 166.8(7) . . ?
N10 N11 Mo2 175.6(4) . . ?
N10 N11 Mo2D 174.0(7) . . ?
N10 N11 Mo1D 9.1(4) . . ?
N7 C14 H14 125.2 . . ?
N7 C14 C13 109.5(6) . . ?
C13 C14 H14 125.2 . . ?
C38 N12 Mo2 119.9(4) . . ?
C38 N12 Mo2D 118.6(5) . . ?
C38 N12 C34 121.1(5) . . ?
C34 N12 Mo2 119.1(4) . . ?
C34 N12 Mo2D 120.3(5) . . ?
C14 C13 H13 127.5 . . ?
C12 C13 C14 105.0(6) . . ?
C12 C13 H13 127.5 . . ?
N6 C12 C13 110.9(6) . . ?
N6 C12 H12 124.5 . . ?
C13 C12 H12 124.5 . . ?
N16 N15 Mo2 121.1(4) . . ?
N16 N15 Mo2D 125.0(8) . . ?
C42 N15 Mo2 130.8(4) . . ?
C42 N15 Mo2D 125.9(9) . . ?
C42 N15 N16 106.8(5) . . ?
N1 C5 B2 118.8(5) . . ?
N1 C5 C4 119.4(5) . . ?
C4 C5 B2 121.5(5) . . ?
N15 N16 B3 118.2(4) . . ?
C44 N16 B3 131.8(5) . . ?
C44 N16 N15 109.1(5) . . ?
N1 C1 B1 118.9(5) . . ?
C2 C1 B1 121.6(5) . . ?
C2 C1 N1 119.2(5) . . ?
N18 N17 Mo2 119.3(4) . . ?
N18 N17 Mo2D 122.2(7) . . ?
C45 N17 Mo2 132.0(5) . . ?
C45 N17 Mo2D 127.5(9) . . ?
C45 N17 N18 107.2(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
N17 N18 B4 120.0(5) . . ?
C47 N18 B4 130.8(5) . . ?
C47 N18 N17 108.2(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
N14 N13 Mo2 119.3(4) . . ?
N14 N13 Mo2D 124.2(9) . . ?
C39 N13 Mo2 131.5(4) . . ?
C39 N13 Mo2D 125.7(11) . . ?
C39 N13 N14 106.4(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
N13 N14 B3 119.8(5) . . ?
C41 N14 B3 130.4(5) . . ?
C41 N14 N13 109.0(5) . . ?
N4 C9 H9 124.6 . . ?
N4 C9 C10 110.8(6) . . ?
C10 C9 H9 124.6 . . ?
N20 N19 Mo2 119.3(4) . . ?
N20 N19 Mo2D 122.9(8) . . ?
C48 N19 Mo2 131.5(4) . . ?
C48 N19 Mo2D 126.3(10) . . ?
C48 N19 N20 106.9(5) . . ?
C9 C10 H10 127.7 . . ?
C9 C10 C11 104.6(6) . . ?
C11 C10 H10 127.7 . . ?
F35 C99 F38 101.6(10) . . ?
F35 C99 F44 85.2(11) . . ?
F35 C99 C92 112.7(11) . . ?
F38 C99 C92 101.6(10) . . ?
F22 C99 F35 112.8(14) . . ?
F22 C99 F38 113.0(16) . . ?
F22 C99 C92 113.9(11) . . ?
F44 C99 C92 87.5(11) . . ?
F45 C99 F35 129.7(16) . . ?
F45 C99 F44 92.4(17) . . ?
F45 C99 C92 117.4(14) . . ?
N19 N20 B4 119.3(4) . . ?
C50 N20 B4 132.1(6) . . ?
C50 N20 N19 108.0(5) . . ?
N5 C11 C10 109.2(6) . . ?
N5 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
C6 C7 H7 127.6 . . ?
C6 C7 C8 104.8(6) . . ?
C8 C7 H7 127.6 . . ?
N2 C6 C7 110.8(6) . . ?
N2 C6 H6 124.6 . . ?
C7 C6 H6 124.6 . . ?
N12 C38 B4 119.6(5) . . ?
N12 C38 C37 118.9(5) . . ?
C37 C38 B4 121.5(5) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 C38 121.5(5) . . ?
C36 C37 H37 119.2 . . ?
C37 C36 H36 120.9 . . ?
C37 C36 C35 118.2(5) . . ?
C35 C36 H36 120.9 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
N12 C34 B3 120.1(5) . . ?
C35 C34 B3 120.4(5) . . ?
C35 C34 N12 119.5(5) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.3(8) . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C24 119.1(10) . . ?
C21 C20 C19 118.9(9) . . ?
C21 C20 C24 122.0(9) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(8) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 118.9(8) . . ?
C21 C22 C25 123.2(8) . . ?
C23 C22 C25 117.8(9) . . ?
F33 C98 F21 114(2) . . ?
F33 C98 C92 110(2) . . ?
F37 C98 F33 114(2) . . ?
F37 C98 F21 103(2) . . ?
F37 C98 C92 119.9(17) . . ?
F34 C98 F39 116.1(14) . . ?
F34 C98 F36 103.1(15) . . ?
F34 C98 C92 117.2(12) . . ?
F39 C98 F36 103.9(14) . . ?
F39 C98 C92 115.6(12) . . ?
C92 C98 F21 95.1(13) . . ?
C92 C98 F36 96.8(10) . . ?
C22 C23 H23 118.8 . . ?
C18 C23 C22 122.4(7) . . ?
C18 C23 H23 118.8 . . ?
N16 C44 H44 125.4 . . ?
N16 C44 C43 109.3(6) . . ?
C43 C44 H44 125.4 . . ?
C44 C43 H43 127.5 . . ?
C42 C43 C44 105.0(5) . . ?
C42 C43 H43 127.5 . . ?
N15 C42 C43 109.8(6) . . ?
N15 C42 H42 125.1 . . ?
C43 C42 H42 125.1 . . ?
N17 C45 H45 124.7 . . ?
N17 C45 C46 110.7(6) . . ?
C46 C45 H45 124.7 . . ?
C45 C46 H46 127.6 . . ?
C45 C46 C47 104.8(6) . . ?
C47 C46 H46 127.6 . . ?
C93 F40 F42 41.3(12) . . ?
C93 F42 F40 57.5(14) . . ?
N18 C47 C46 109.1(6) . . ?
N18 C47 H47 125.4 . . ?
C46 C47 H47 125.4 . . ?
N13 C39 H39 124.5 . . ?
N13 C39 C40 111.1(6) . . ?
C40 C39 H39 124.5 . . ?
C39 C40 H40 127.5 . . ?
C39 C40 C41 105.0(6) . . ?
C41 C40 H40 127.5 . . ?
N14 C41 C40 108.5(6) . . ?
N14 C41 H41 125.7 . . ?
C40 C41 H41 125.7 . . ?
N20 C50 H50 125.4 . . ?
C49 C50 N20 109.3(6) . . ?
C49 C50 H50 125.4 . . ?
C50 C49 H49 127.1 . . ?
C50 C49 C48 105.9(6) . . ?
C48 C49 H49 127.1 . . ?
N19 C48 C49 109.9(6) . . ?
N19 C48 H48 125.0 . . ?
C49 C48 H48 125.0 . . ?
C61 C60 H60 118.5 . . ?
C61 C60 C59 123.0(6) . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C62 119.1(7) . . ?
C60 C61 C65 119.6(6) . . ?
C62 C61 C65 121.3(6) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C66 121.2(6) . . ?
C64 C63 C62 118.3(6) . . ?
C64 C63 C66 120.5(7) . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C59 122.6(7) . . ?
C59 C64 H64 118.7 . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
C51 C56 C55 122.5(6) . . ?
C56 C55 C58 121.1(6) . . ?
C54 C55 C56 118.4(6) . . ?
C54 C55 C58 120.5(6) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 C55 121.4(6) . . ?
C53 C54 H54 119.3 . . ?
C54 C53 C52 118.5(6) . . ?
C54 C53 C57 120.7(6) . . ?
C52 C53 C57 120.8(6) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 C53 122.6(6) . . ?
C51 C52 H52 118.7 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C152 C151 C69 120.7(14) . . ?
C68 C151 C152 118.8(10) . . ?
C68 C151 C69 120.5(13) . . ?
C151 C152 H152 120.8 . . ?
C153 C152 C151 118.4(9) . . ?
C153 C152 H152 120.8 . . ?
C152 C153 H153 118.0 . . ?
C154 C153 C152 124.1(10) . . ?
C154 C153 H153 118.0 . . ?
C153 C154 H154 122.2 . . ?
C153 C154 C67 115.5(11) . . ?
C67 C154 H154 122.2 . . ?
C154 C67 H67 119.3 . . ?
C68 C67 C154 121.5(11) . . ?
C68 C67 H67 119.3 . . ?
C151 C68 C67 121.7(10) . . ?
C151 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C151 C69 H69A 109.5 . . ?
C151 C69 H69B 109.5 . . ?
C151 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C76 115.8(15) . . ?
C75 C70 C71 117.6(16) . . ?
C75 C70 C76 126.6(14) . . ?
C70 C71 H71 120.9 . . ?
C70 C71 C72 118.2(15) . . ?
C72 C71 H71 120.9 . . ?
C71 C72 H72 117.5 . . ?
C71 C72 C73 125.1(16) . . ?
C73 C72 H72 117.5 . . ?
C72 C73 H73 123.1 . . ?
C74 C73 C72 113.8(17) . . ?
C74 C73 H73 123.1 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.2(17) . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 124.0(16) . . ?
C70 C75 H75 118.0 . . ?
C74 C75 H75 118.0 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 116.9(15) . . ?
C78 C77 C83 124.8(16) . . ?
C82 C77 C83 118.2(16) . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.6(14) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.1(17) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 H80 119.1 . . ?
C79 C80 C81 121.9(17) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.8 . . ?
C80 C81 C82 118.4(13) . . ?
C82 C81 H81 120.8 . . ?
C77 C82 C81 119.0(13) . . ?
C77 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
F1 C84 F4 103.6(9) . . ?
F1 C84 C85 113.8(10) . . ?
F3 C84 F1 111.3(10) . . ?
F3 C84 F4 106.3(12) . . ?
F3 C84 C85 115.1(8) . . ?
F4 C84 C85 105.6(9) . . ?
O1 C85 C84 108.9(7) . . ?
O1 C85 C86 110.2(6) . . ?
O1 C85 C89 114.3(7) . . ?
C84 C85 C86 109.6(9) . . ?
C89 C85 C84 109.3(8) . . ?
C89 C85 C86 104.6(9) . . ?
F2 C86 F8 103.1(10) . . ?
F2 C86 C85 114.0(9) . . ?
F7 C86 F2 114.7(11) . . ?
F7 C86 F8 102.7(10) . . ?
F7 C86 C85 116.7(9) . . ?
F8 C86 C85 103.1(10) . . ?
O2 C87 C88 113.0(7) . . ?
O2 C87 C94 108.9(7) . . ?
O2 C87 C95 107.1(6) . . ?
C88 C87 C94 109.8(9) . . ?
C88 C87 C95 110.2(8) . . ?
C94 C87 C95 107.6(8) . . ?
F5 C88 C87 108.2(10) . . ?
F13 C88 F5 104.0(12) . . ?
F13 C88 F14 113.4(11) . . ?
F13 C88 C87 112.0(9) . . ?
F14 C88 F5 109.7(9) . . ?
F14 C88 C87 109.3(11) . . ?
F6 C89 F16 102.9(8) . . ?
F6 C89 C85 109.8(9) . . ?
F15 C89 F6 112.6(10) . . ?
F15 C89 F16 103.7(9) . . ?
F15 C89 C85 117.7(8) . . ?
F16 C89 C85 108.9(9) . . ?
O3 C90 C91 112.3(8) . . ?
O3 C90 C96 110.3(7) . . ?
O3 C90 C97 109.9(8) . . ?
C91 C90 C96 110.2(9) . . ?
C91 C90 C97 108.7(9) . . ?
C96 C90 C97 105.3(8) . . ?
F9 C91 C90 109.4(10) . . ?
F19 C91 F9 107.8(11) . . ?
F19 C91 C90 112.8(10) . . ?
F20 C91 F9 107.0(11) . . ?
F20 C91 F19 110.2(11) . . ?
F20 C91 C90 109.5(10) . . ?
F11 C94 F25 112.0(10) . . ?
F11 C94 F26 106.3(10) . . ?
F11 C94 C87 111.5(10) . . ?
F25 C94 F26 107.1(11) . . ?
F25 C94 C87 108.6(10) . . ?
F26 C94 C87 111.3(9) . . ?
F12 C95 F27 106.6(8) . . ?
F12 C95 F28 110.1(10) . . ?
F12 C95 C87 112.3(8) . . ?
F27 C95 C87 109.7(9) . . ?
F28 C95 F27 109.5(9) . . ?
F28 C95 C87 108.5(8) . . ?
F17 C96 F29 107.4(9) . . ?
F17 C96 F30 107.3(9) . . ?
F17 C96 C90 111.2(8) . . ?
F29 C96 F30 110.2(10) . . ?
F29 C96 C90 112.7(9) . . ?
F30 C96 C90 108.1(9) . . ?
F18 C97 F32 105.9(9) . . ?
F18 C97 C90 108.9(9) . . ?
F31 C97 F18 106.5(10) . . ?
F31 C97 F32 109.9(9) . . ?
F31 C97 C90 113.1(9) . . ?
F32 C97 C90 112.1(9) . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C149 120.0 . . ?
C149 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C147 120.0 . . ?
C147 C103 H103 120.0 . . ?
C103 C147 H147 120.0 . . ?
C103 C147 C148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C147 C148 H148 120.0 . . ?
C147 C148 C149 120.0 . . ?
C149 C148 H148 120.0 . . ?
C101 C149 H149 120.0 . . ?
C148 C149 C101 120.0 . . ?
C148 C149 H149 120.0 . . ?
C104 C100 C108 120.0 . . ?
C150 C100 C104 124(3) . . ?
C150 C100 C108 115(3) . . ?
C100 C104 H104 120.0 . . ?
C100 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C100 C108 H108 120.0 . . ?
C107 C108 C100 120.0 . . ?
C107 C108 H108 120.0 . . ?
C19 C18 B1 119.2(6) . . ?
C23 C18 B1 124.0(6) . . ?
C23 C18 C19 116.1(6) . . ?
C60 C59 B4 121.1(5) . . ?
C64 C59 B4 122.0(6) . . ?
C64 C59 C60 116.1(6) . . ?
C56 C51 B3 120.1(5) . . ?
C56 C51 C52 116.7(6) . . ?
C52 C51 B3 122.6(5) . . ?
N3 C8 C7 109.5(6) . . ?
N3 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
O4 C92 C93 109.2(9) . . ?
O4 C92 C99 106.7(8) . . ?
O4 C92 C98 112.4(8) . . ?
C93 C92 C99 107.5(10) . . ?
C93 C92 C98 114.4(11) . . ?
C98 C92 C99 106.1(9) . . ?
C32D C28D C27D 123(4) . . ?
C29D C28D C27D 111(3) . . ?
C29D C28D C32D 126(4) . . ?
C28D C27D H27D 115.8 . . ?
C26D C27D C28D 128(4) . . ?
C26D C27D H27D 115.8 . . ?
C27D C26D B2 117(3) . . ?
C27D C26D C31D 106(3) . . ?
C31D C26D B2 136(3) . . ?
C26D C31D H31D 112.3 . . ?
C30D C31D C26D 135(4) . . ?
C30D C31D H31D 112.3 . . ?
C31D C30D C33D 127(4) . . ?
C31D C30D C29D 112(3) . . ?
C29D C30D C33D 121(3) . . ?
C30D C33D H33D 109.5 . . ?
C30D C33D H33E 109.5 . . ?
C30D C33D H33F 109.5 . . ?
H33D C33D H33E 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 109.5 . . ?
C28D C32D H32D 109.5 . . ?
C28D C32D H32E 109.5 . . ?
C28D C32D H32F 109.5 . . ?
H32D C32D H32E 109.5 . . ?
H32D C32D H32F 109.5 . . ?
H32E C32D H32F 109.5 . . ?
C28D C29D H29D 116.6 . . ?
C30D C29D C28D 127(4) . . ?
C30D C29D H29D 116.6 . . ?

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
Al1 O1 C85 C84 171.8(9) . . . . ?
Al1 O1 C85 C86 51.6(14) . . . . ?
Al1 O1 C85 C89 -65.7(14) . . . . ?
Al1 O2 C87 C88 -15.5(17) . . . . ?
Al1 O2 C87 C94 106.8(12) . . . . ?
Al1 O2 C87 C95 -137.1(11) . . . . ?
Al1 O3 C90 C91 -176.1(11) . . . . ?
Al1 O3 C90 C96 -52.8(16) . . . . ?
Al1 O3 C90 C97 62.9(16) . . . . ?
Al1 O4 C92 C93 170.6(11) . . . . ?
Al1 O4 C92 C99 -73.5(14) . . . . ?
Al1 O4 C92 C98 42.5(17) . . . . ?
F1 C84 C85 O1 -166.8(9) . . . . ?
F1 C84 C85 C86 -46.2(13) . . . . ?
F1 C84 C85 C89 67.8(13) . . . . ?
O1 Al1 O2 C87 -158.8(12) . . . . ?
O1 Al1 O3 C90 -41.7(14) . . . . ?
O1 Al1 O4 C92 -87.5(13) . . . . ?
O1 C85 C86 F2 -34.7(15) . . . . ?
O1 C85 C86 F7 -172.0(11) . . . . ?
O1 C85 C86 F8 76.3(9) . . . . ?
O1 C85 C89 F6 -36.4(11) . . . . ?
O1 C85 C89 F15 -166.9(9) . . . . ?
O1 C85 C89 F16 75.5(11) . . . . ?
N9 B2 N7 N6 -57.4(7) . . . . ?
N9 B2 N7 C14 122.3(7) . . . . ?
N9 B2 C26 C31 -32(2) . . . . ?
N9 B2 C26 C27 159.6(14) . . . . ?
N9 B2 C5 N1 67.9(6) . . . . ?
N9 B2 C5 C4 -105.4(6) . . . . ?
N9 B2 C26D C27D 158(4) . . . . ?
N9 B2 C26D C31D -30(6) . . . . ?
N9 N8 C15 C16 -1.7(7) . . . . ?
B2 N9 N8 Mo1 7.2(6) . . . . ?
B2 N9 N8 Mo1D 1.4(12) . . . . ?
B2 N9 N8 C15 176.0(5) . . . . ?
B2 N9 C17 C16 -174.1(6) . . . . ?
B2 N7 N6 Mo1 -0.9(7) . . . . ?
B2 N7 N6 Mo1D 8.9(13) . . . . ?
B2 N7 N6 C12 179.7(6) . . . . ?
B2 N7 C14 C13 -179.6(7) . . . . ?
B2 C26 C31 C30 -174.7(19) . . . . ?
B2 C26 C27 C28 175.2(14) . . . . ?
B2 C5 C4 C3 177.5(6) . . . . ?
B2 C26D C31D C30D -173(5) . . . . ?
Mo2 N12 C38 B4 1.6(7) . . . . ?
Mo2 N12 C38 C37 -178.8(4) . . . . ?
Mo2 N12 C34 B3 -0.8(7) . . . . ?
Mo2 N12 C34 C35 179.4(4) . . . . ?
Mo2 N15 N16 B3 4.1(7) . . . . ?
Mo2 N15 N16 C44 -166.6(4) . . . . ?
Mo2 N15 C42 C43 166.0(5) . . . . ?
Mo2 N17 N18 B4 -3.0(6) . . . . ?
Mo2 N17 N18 C47 166.2(4) . . . . ?
Mo2 N17 C45 C46 -164.7(5) . . . . ?
Mo2 N13 N14 B3 -8.7(7) . . . . ?
Mo2 N13 N14 C41 161.8(4) . . . . ?
Mo2 N13 C39 C40 -159.8(5) . . . . ?
Mo2 N19 N20 B4 8.5(7) . . . . ?
Mo2 N19 N20 C50 -163.6(4) . . . . ?
Mo2 N19 C48 C49 161.7(5) . . . . ?
Mo1 N8 C15 C16 165.4(4) . . . . ?
Mo1 N6 C12 C13 -179.3(5) . . . . ?
Mo1 N1 C5 B2 -10.3(6) . . . . ?
Mo1 N1 C5 C4 163.2(4) . . . . ?
Mo1 N1 C1 B1 9.0(6) . . . . ?
Mo1 N1 C1 C2 -164.6(4) . . . . ?
Mo1 N4 N5 B1 -1.3(7) . . . . ?
Mo1 N4 N5 C11 179.2(4) . . . . ?
Mo1 N4 C9 C10 -178.8(5) . . . . ?
Mo1 N2 C6 C7 -168.4(4) . . . . ?
O2 Al1 O1 C85 36.9(11) . . . . ?
O2 Al1 O3 C90 78.0(13) . . . . ?
O2 Al1 O4 C92 152.8(12) . . . . ?
O2 C87 C88 F5 -42.9(13) . . . . ?
O2 C87 C88 F13 -156.9(10) . . . . ?
O2 C87 C88 F14 76.5(11) . . . . ?
O2 C87 C94 F11 75.7(11) . . . . ?
O2 C87 C94 F25 -48.2(10) . . . . ?
O2 C87 C94 F26 -165.8(9) . . . . ?
O2 C87 C95 F12 -44.0(10) . . . . ?
O2 C87 C95 F27 -162.4(7) . . . . ?
O2 C87 C95 F28 78.0(9) . . . . ?
N8 N9 B2 N7 51.8(6) . . . . ?
N8 N9 B2 C26 168.6(9) . . . . ?
N8 N9 B2 C5 -65.4(6) . . . . ?
N8 N9 B2 C26D 164(2) . . . . ?
N8 N9 C17 C16 -0.8(7) . . . . ?
N8 Mo1D N10 N11 -136.4(19) . . . . ?
N8 C15 C16 C17 1.3(8) . . . . ?
B1 N5 C11 C10 -180.0(6) . . . . ?
B1 N3 N2 Mo1 -3.0(6) . . . . ?
B1 N3 N2 Mo1D 16.3(17) . . . . ?
B1 N3 N2 C6 -174.5(5) . . . . ?
B1 N3 C8 C7 172.5(6) . . . . ?
B1 C1 C2 C3 -174.5(5) . . . . ?
Mo2D N12 C38 B4 2.5(8) . . . . ?
Mo2D N12 C38 C37 -178.0(6) . . . . ?
Mo2D N12 C34 B3 -1.7(8) . . . . ?
Mo2D N12 C34 C35 178.5(6) . . . . ?
Mo2D N15 N16 B3 8.8(11) . . . . ?
Mo2D N15 N16 C44 -161.8(10) . . . . ?
Mo2D N15 C42 C43 162.6(8) . . . . ?
Mo2D N17 N18 B4 -9.2(13) . . . . ?
Mo2D N17 N18 C47 160.1(12) . . . . ?
Mo2D N17 C45 C46 -159.5(10) . . . . ?
Mo2D N13 N14 B3 -12.7(10) . . . . ?
Mo2D N13 N14 C41 157.8(9) . . . . ?
Mo2D N13 C39 C40 -158.2(7) . . . . ?
Mo2D N19 N20 B4 14.1(12) . . . . ?
Mo2D N19 N20 C50 -157.9(11) . . . . ?
Mo2D N19 C48 C49 157.7(9) . . . . ?
Mo1D N8 C15 C16 174.0(10) . . . . ?
Mo1D N6 C12 C13 171.7(9) . . . . ?
Mo1D N4 N5 B1 -22.3(15) . . . . ?
Mo1D N4 N5 C11 158.1(14) . . . . ?
Mo1D N4 C9 C10 -158.8(10) . . . . ?
Mo1D N2 C6 C7 172.5(12) . . . . ?
F3 C84 C85 O1 -36.7(15) . . . . ?
F3 C84 C85 C86 83.8(13) . . . . ?
F3 C84 C85 C89 -162.1(12) . . . . ?
O3 Al1 O1 C85 159.0(10) . . . . ?
O3 Al1 O2 C87 82.4(12) . . . . ?
O3 Al1 O4 C92 29.6(13) . . . . ?
O3 C90 C91 F9 -71.0(13) . . . . ?
O3 C90 C91 F19 169.0(10) . . . . ?
O3 C90 C91 F20 45.9(14) . . . . ?
O3 C90 C96 F17 41.0(11) . . . . ?
O3 C90 C96 F29 161.6(8) . . . . ?
O3 C90 C96 F30 -76.4(9) . . . . ?
O3 C90 C97 F18 42.7(11) . . . . ?
O3 C90 C97 F31 160.9(9) . . . . ?
O3 C90 C97 F32 -74.1(11) . . . . ?
N7 B2 C26 C31 86.6(19) . . . . ?
N7 B2 C26 C27 -81.8(17) . . . . ?
N7 B2 C5 N1 -47.1(8) . . . . ?
N7 B2 C5 C4 139.6(6) . . . . ?
N7 B2 C26D C27D -89(4) . . . . ?
N7 B2 C26D C31D 82(6) . . . . ?
N7 N6 C12 C13 -0.1(8) . . . . ?
N7 C14 C13 C12 -0.1(10) . . . . ?
B4 N18 C47 C46 169.1(6) . . . . ?
B4 N20 C50 C49 -172.1(6) . . . . ?
B4 C38 C37 C36 178.5(6) . . . . ?
F4 C84 C85 O1 80.3(9) . . . . ?
F4 C84 C85 C86 -159.2(8) . . . . ?
F4 C84 C85 C89 -45.2(11) . . . . ?
O4 Al1 O1 C85 -83.1(11) . . . . ?
O4 Al1 O2 C87 -38.3(12) . . . . ?
O4 Al1 O3 C90 -160.8(13) . . . . ?
N6 Mo1D N10 N11 151.7(19) . . . . ?
N6 N7 C14 C13 0.1(9) . . . . ?
B3 N16 C44 C43 -171.2(6) . . . . ?
B3 N14 C41 C40 170.9(6) . . . . ?
N1 C5 C4 C3 4.2(8) . . . . ?
N1 C1 C2 C3 -1.1(8) . . . . ?
N4 Mo1D N10 N11 64(2) . . . . ?
N4 N5 C11 C10 -0.5(8) . . . . ?
N4 C9 C10 C11 0.3(8) . . . . ?
N5 B1 N3 N2 -54.8(6) . . . . ?
N5 B1 N3 C8 135.0(6) . . . . ?
N5 B1 C1 N1 47.4(6) . . . . ?
N5 B1 C1 C2 -139.1(5) . . . . ?
N5 B1 C18 C19 84.2(7) . . . . ?
N5 B1 C18 C23 -85.4(7) . . . . ?
N5 N4 C9 C10 -0.6(7) . . . . ?
C15 C16 C17 N9 -0.3(8) . . . . ?
N3 B1 N5 N4 59.1(6) . . . . ?
N3 B1 N5 C11 -121.5(7) . . . . ?
N3 B1 C1 N1 -66.7(6) . . . . ?
N3 B1 C1 C2 106.8(6) . . . . ?
N3 B1 C18 C19 -160.0(6) . . . . ?
N3 B1 C18 C23 30.5(8) . . . . ?
N3 N2 C6 C7 1.9(7) . . . . ?
C17 N9 B2 N7 -135.5(6) . . . . ?
C17 N9 B2 C26 -18.7(12) . . . . ?
C17 N9 B2 C5 107.3(7) . . . . ?
C17 N9 B2 C26D -23(2) . . . . ?
C17 N9 N8 Mo1 -167.3(4) . . . . ?
C17 N9 N8 Mo1D -173.0(11) . . . . ?
C17 N9 N8 C15 1.5(6) . . . . ?
F23 C93 C92 O4 -170.3(12) . . . . ?
F23 C93 C92 C99 74.3(16) . . . . ?
F23 C93 C92 C98 -43.3(18) . . . . ?
F24 C93 C92 O4 77.4(12) . . . . ?
F24 C93 C92 C99 -38.1(13) . . . . ?
F24 C93 C92 C98 -155.7(10) . . . . ?
F10 C93 C92 O4 -42.8(19) . . . . ?
F10 C93 C92 C99 -158.2(15) . . . . ?
F10 C93 C92 C98 84.2(18) . . . . ?
N2 Mo1D N10 N11 -35(2) . . . . ?
N2 N3 C8 C7 1.5(6) . . . . ?
C26 B2 N7 N6 177.4(8) . . . . ?
C26 B2 N7 C14 -2.9(11) . . . . ?
C26 B2 C5 N1 -163.7(9) . . . . ?
C26 B2 C5 C4 23.0(11) . . . . ?
C26 C31 C30 C29 2(3) . . . . ?
C26 C31 C30 C33 -177(2) . . . . ?
C31 C26 C27 C28 6(3) . . . . ?
C31 C30 C29 C28 1(3) . . . . ?
C30 C29 C28 C27 -1(2) . . . . ?
C30 C29 C28 C32 175.9(17) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C27 C26 C31 C30 -6(3) . . . . ?
C33 C30 C29 C28 -179.3(17) . . . . ?
C32 C28 C27 C26 -179.8(17) . . . . ?
C14 N7 N6 Mo1 179.4(5) . . . . ?
C14 N7 N6 Mo1D -170.8(11) . . . . ?
C14 N7 N6 C12 0.0(7) . . . . ?
C14 C13 C12 N6 0.2(10) . . . . ?
N12 C38 C37 C36 -1.1(9) . . . . ?
N15 Mo2D N11 Mo1D -166(2) . . . . ?
N15 N16 C44 C43 -2.2(7) . . . . ?
C5 B2 N7 N6 55.2(8) . . . . ?
C5 B2 N7 C14 -125.1(7) . . . . ?
C5 B2 C26 C31 -153.0(16) . . . . ?
C5 B2 C26 C27 39(2) . . . . ?
C5 B2 C26D C27D 43(6) . . . . ?
C5 B2 C26D C31D -145(5) . . . . ?
C5 N1 C1 B1 178.2(5) . . . . ?
C5 N1 C1 C2 4.6(7) . . . . ?
N16 B3 N14 N13 66.7(6) . . . . ?
N16 B3 N14 C41 -101.5(7) . . . . ?
N16 B3 C34 N12 -56.5(7) . . . . ?
N16 B3 C34 C35 123.2(6) . . . . ?
N16 B3 C51 C56 154.1(5) . . . . ?
N16 B3 C51 C52 -35.9(8) . . . . ?
N16 N15 C42 C43 -1.1(7) . . . . ?
N16 C44 C43 C42 1.5(8) . . . . ?
C1 B1 N5 N4 -53.2(7) . . . . ?
C1 B1 N5 C11 126.2(7) . . . . ?
C1 B1 N3 N2 62.5(6) . . . . ?
C1 B1 N3 C8 -107.7(6) . . . . ?
C1 B1 C18 C19 -39.5(8) . . . . ?
C1 B1 C18 C23 150.9(6) . . . . ?
C1 N1 C5 B2 -179.5(5) . . . . ?
C1 N1 C5 C4 -6.1(7) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
N17 Mo2D N11 Mo1D 101(3) . . . . ?
N17 N18 C47 C46 1.4(8) . . . . ?
N17 C45 C46 C47 0.3(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
N18 B4 N20 N19 -66.7(6) . . . . ?
N18 B4 N20 C50 103.0(7) . . . . ?
N18 B4 C38 N12 54.4(7) . . . . ?
N18 B4 C38 C37 -125.2(6) . . . . ?
N18 B4 C59 C60 38.2(7) . . . . ?
N18 B4 C59 C64 -152.8(5) . . . . ?
N18 N17 C45 C46 0.5(7) . . . . ?
N13 Mo2D N11 Mo1D -82(3) . . . . ?
N13 N14 C41 C40 1.8(7) . . . . ?
N13 C39 C40 C41 0.4(9) . . . . ?
N14 B3 N16 N15 -63.5(6) . . . . ?
N14 B3 N16 C44 104.6(7) . . . . ?
N14 B3 C34 N12 55.6(7) . . . . ?
N14 B3 C34 C35 -124.6(6) . . . . ?
N14 B3 C51 C56 36.5(8) . . . . ?
N14 B3 C51 C52 -153.4(5) . . . . ?
N14 N13 C39 C40 0.6(8) . . . . ?
C9 N4 N5 B1 -179.8(5) . . . . ?
C9 N4 N5 C11 0.7(7) . . . . ?
C9 C10 C11 N5 0.1(9) . . . . ?
F33 C98 C92 O4 161(2) . . . . ?
F33 C98 C92 C93 36(2) . . . . ?
F33 C98 C92 C99 -82(2) . . . . ?
F37 C98 C92 O4 27(2) . . . . ?
F37 C98 C92 C93 -98(2) . . . . ?
F37 C98 C92 C99 143(2) . . . . ?
F21 C98 C92 O4 -81.0(13) . . . . ?
F21 C98 C92 C93 153.7(13) . . . . ?
F21 C98 C92 C99 35.4(13) . . . . ?
N19 Mo2D N11 Mo1D 14(3) . . . . ?
N19 N20 C50 C49 -1.4(8) . . . . ?
F35 C99 C92 O4 -168.3(10) . . . . ?
F35 C99 C92 C93 -51.2(14) . . . . ?
F35 C99 C92 C98 71.6(13) . . . . ?
F38 C99 C92 O4 83.7(10) . . . . ?
F38 C99 C92 C93 -159.2(11) . . . . ?
F38 C99 C92 C98 -36.4(12) . . . . ?
F22 C99 C92 O4 -38.1(17) . . . . ?
F22 C99 C92 C93 79.0(17) . . . . ?
F22 C99 C92 C98 -158.2(15) . . . . ?
N20 B4 N18 N17 63.5(6) . . . . ?
N20 B4 N18 C47 -103.0(7) . . . . ?
N20 B4 C38 N12 -57.6(7) . . . . ?
N20 B4 C38 C37 122.8(6) . . . . ?
N20 B4 C59 C60 154.6(5) . . . . ?
N20 B4 C59 C64 -36.3(8) . . . . ?
N20 N19 C48 C49 -0.3(8) . . . . ?
N20 C50 C49 C48 1.2(8) . . . . ?
C6 C7 C8 N3 -0.3(7) . . . . ?
C38 B4 N18 N17 -52.2(7) . . . . ?
C38 B4 N18 C47 141.3(7) . . . . ?
C38 B4 N20 N19 50.0(7) . . . . ?
C38 B4 N20 C50 -140.2(6) . . . . ?
C38 B4 C59 C60 -84.5(6) . . . . ?
C38 B4 C59 C64 84.5(7) . . . . ?
C38 N12 C34 B3 -179.9(5) . . . . ?
C38 N12 C34 C35 0.3(8) . . . . ?
C38 C37 C36 C35 1.3(10) . . . . ?
C37 C36 C35 C34 -0.7(10) . . . . ?
C36 C35 C34 B3 -179.9(6) . . . . ?
C36 C35 C34 N12 -0.1(9) . . . . ?
C34 B3 N16 N15 53.0(6) . . . . ?
C34 B3 N16 C44 -138.9(6) . . . . ?
C34 B3 N14 N13 -48.5(7) . . . . ?
C34 B3 N14 C41 143.3(6) . . . . ?
C34 B3 C51 C56 -85.4(7) . . . . ?
C34 B3 C51 C52 84.6(7) . . . . ?
C34 N12 C38 B4 -179.3(5) . . . . ?
C34 N12 C38 C37 0.3(8) . . . . ?
C19 C20 C21 C22 -0.9(15) . . . . ?
C20 C19 C18 B1 -173.4(7) . . . . ?
C20 C19 C18 C23 -3.1(11) . . . . ?
C20 C21 C22 C23 1.5(14) . . . . ?
C20 C21 C22 C25 177.4(9) . . . . ?
C21 C22 C23 C18 -3.0(11) . . . . ?
C22 C23 C18 B1 173.6(6) . . . . ?
C22 C23 C18 C19 3.7(10) . . . . ?
C44 C43 C42 N15 -0.2(8) . . . . ?
F34 C98 C92 O4 -24(2) . . . . ?
F34 C98 C92 C93 -149.6(17) . . . . ?
F34 C98 C92 C99 92.0(17) . . . . ?
F39 C98 C92 O4 -166.9(13) . . . . ?
F39 C98 C92 C93 67.8(18) . . . . ?
F39 C98 C92 C99 -50.6(17) . . . . ?
F36 C98 C92 O4 84.2(11) . . . . ?
F36 C98 C92 C93 -41.1(14) . . . . ?
F36 C98 C92 C99 -159.5(10) . . . . ?
C42 N15 N16 B3 172.7(5) . . . . ?
C42 N15 N16 C44 2.1(7) . . . . ?
C45 N17 N18 B4 -170.5(5) . . . . ?
C45 N17 N18 C47 -1.2(7) . . . . ?
C45 C46 C47 N18 -1.1(9) . . . . ?
F40 C93 C92 O4 -90.5(15) . . . . ?
F40 C93 C92 C99 154.1(15) . . . . ?
F40 C93 C92 C98 36.5(18) . . . . ?
F42 C93 C92 O4 -9(3) . . . . ?
F42 C93 C92 C99 -125(2) . . . . ?
F42 C93 C92 C98 117(2) . . . . ?
F41 C93 F40 F42 -135.4(19) . . . . ?
F41 C93 F42 F40 105(3) . . . . ?
F41 C93 C92 O4 162.4(12) . . . . ?
F41 C93 C92 C99 46.9(16) . . . . ?
F41 C93 C92 C98 -70.7(16) . . . . ?
C39 N13 N14 B3 -171.9(5) . . . . ?
C39 N13 N14 C41 -1.5(7) . . . . ?
C39 C40 C41 N14 -1.3(8) . . . . ?
F44 C99 C92 O4 -84.5(11) . . . . ?
F44 C99 C92 C93 32.6(13) . . . . ?
F44 C99 C92 C98 155.4(11) . . . . ?
F45 C99 C92 O4 6.9(19) . . . . ?
F45 C99 C92 C93 124.0(18) . . . . ?
F45 C99 C92 C98 -113.2(18) . . . . ?
C50 C49 C48 N19 -0.6(9) . . . . ?
C48 N19 N20 B4 173.1(5) . . . . ?
C48 N19 N20 C50 1.1(7) . . . . ?
C60 C61 C62 C63 -1.8(9) . . . . ?
C61 C60 C59 B4 172.9(5) . . . . ?
C61 C60 C59 C64 3.3(8) . . . . ?
C61 C62 C63 C64 2.8(9) . . . . ?
C61 C62 C63 C66 -177.1(7) . . . . ?
C62 C63 C64 C59 -0.7(9) . . . . ?
C63 C64 C59 B4 -171.7(6) . . . . ?
C63 C64 C59 C60 -2.2(9) . . . . ?
C56 C55 C54 C53 -1.6(10) . . . . ?
C55 C56 C51 B3 172.6(6) . . . . ?
C55 C56 C51 C52 2.0(9) . . . . ?
C55 C54 C53 C52 1.6(9) . . . . ?
C55 C54 C53 C57 -177.7(6) . . . . ?
C54 C53 C52 C51 0.2(9) . . . . ?
C53 C52 C51 B3 -172.3(6) . . . . ?
C53 C52 C51 C56 -2.0(9) . . . . ?
C24 C20 C21 C22 179.3(11) . . . . ?
C25 C22 C23 C18 -179.2(7) . . . . ?
C65 C61 C62 C63 178.5(6) . . . . ?
C66 C63 C64 C59 179.1(7) . . . . ?
C58 C55 C54 C53 177.6(7) . . . . ?
C57 C53 C52 C51 179.6(6) . . . . ?
C151 C152 C153 C154 4.0(16) . . . . ?
C152 C151 C68 C67 1.5(15) . . . . ?
C152 C153 C154 C67 -1.7(16) . . . . ?
C153 C154 C67 C68 -0.8(16) . . . . ?
C154 C67 C68 C151 0.9(17) . . . . ?
C68 C151 C152 C153 -3.8(14) . . . . ?
C69 C151 C152 C153 177.7(10) . . . . ?
C69 C151 C68 C67 -180.0(10) . . . . ?
C70 C71 C72 C73 1(3) . . . . ?
C71 C70 C75 C74 2(2) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C74 C75 C70 0(3) . . . . ?
C75 C70 C71 C72 -2(2) . . . . ?
C76 C70 C71 C72 179.6(15) . . . . ?
C76 C70 C75 C74 179.9(16) . . . . ?
C77 C78 C79 C80 4(3) . . . . ?
C78 C77 C82 C81 1(2) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C80 C81 C82 C77 1(2) . . . . ?
C82 C77 C78 C79 -3(2) . . . . ?
C83 C77 C78 C79 -178.8(16) . . . . ?
C83 C77 C82 C81 176.4(13) . . . . ?
C84 C85 C86 F2 -154.5(11) . . . . ?
C84 C85 C86 F7 68.2(15) . . . . ?
C84 C85 C86 F8 -43.5(9) . . . . ?
C84 C85 C89 F6 85.9(10) . . . . ?
C84 C85 C89 F15 -44.6(15) . . . . ?
C84 C85 C89 F16 -162.2(9) . . . . ?
C86 C85 C89 F6 -156.9(8) . . . . ?
C86 C85 C89 F15 72.6(12) . . . . ?
C86 C85 C89 F16 -45.0(9) . . . . ?
C88 C87 C94 F11 -160.1(9) . . . . ?
C88 C87 C94 F25 76.0(10) . . . . ?
C88 C87 C94 F26 -41.6(14) . . . . ?
C88 C87 C95 F12 -167.3(9) . . . . ?
C88 C87 C95 F27 74.3(11) . . . . ?
C88 C87 C95 F28 -45.3(11) . . . . ?
C89 C85 C86 F2 88.5(12) . . . . ?
C89 C85 C86 F7 -48.8(14) . . . . ?
C89 C85 C86 F8 -160.5(7) . . . . ?
C91 C90 C96 F17 165.5(9) . . . . ?
C91 C90 C96 F29 -73.9(12) . . . . ?
C91 C90 C96 F30 48.1(11) . . . . ?
C91 C90 C97 F18 -80.5(11) . . . . ?
C91 C90 C97 F31 37.7(14) . . . . ?
C91 C90 C97 F32 162.7(9) . . . . ?
C94 C87 C88 F5 -164.7(10) . . . . ?
C94 C87 C88 F13 81.3(15) . . . . ?
C94 C87 C88 F14 -45.2(11) . . . . ?
C94 C87 C95 F12 72.9(10) . . . . ?
C94 C87 C95 F27 -45.4(10) . . . . ?
C94 C87 C95 F28 -165.1(8) . . . . ?
C95 C87 C88 F5 76.9(11) . . . . ?
C95 C87 C88 F13 -37.1(15) . . . . ?
C95 C87 C88 F14 -163.6(8) . . . . ?
C95 C87 C94 F11 -40.1(11) . . . . ?
C95 C87 C94 F25 -164.0(8) . . . . ?
C95 C87 C94 F26 78.4(12) . . . . ?
C96 C90 C91 F9 165.6(9) . . . . ?
C96 C90 C91 F19 45.6(15) . . . . ?
C96 C90 C91 F20 -77.5(12) . . . . ?
C96 C90 C97 F18 161.5(8) . . . . ?
C96 C90 C97 F31 -80.4(11) . . . . ?
C96 C90 C97 F32 44.6(10) . . . . ?
C97 C90 C91 F9 50.7(13) . . . . ?
C97 C90 C91 F19 -69.3(14) . . . . ?
C97 C90 C91 F20 167.6(10) . . . . ?
C97 C90 C96 F17 -77.5(9) . . . . ?
C97 C90 C96 F29 43.1(11) . . . . ?
C97 C90 C96 F30 165.1(8) . . . . ?
C101 C102 C103 C147 0.0 . . . . ?
C102 C101 C149 C148 0.0 . . . . ?
C102 C103 C147 C148 0.0 . . . . ?
C103 C147 C148 C149 0.0 . . . . ?
C147 C148 C149 C101 0.0 . . . . ?
C149 C101 C102 C103 0.0 . . . . ?
C100 C104 C105 C106 0.0 . . . . ?
C104 C100 C108 C107 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C100 0.0 . . . . ?
C108 C100 C104 C105 0.0 . . . . ?
C18 B1 N5 N4 179.3(5) . . . . ?
C18 B1 N5 C11 -1.2(8) . . . . ?
C18 B1 N3 N2 -169.7(5) . . . . ?
C18 B1 N3 C8 20.1(9) . . . . ?
C18 B1 C1 N1 168.0(5) . . . . ?
C18 B1 C1 C2 -18.5(7) . . . . ?
C18 C19 C20 C21 1.7(13) . . . . ?
C18 C19 C20 C24 -178.5(10) . . . . ?
C59 B4 N18 N17 -174.1(5) . . . . ?
C59 B4 N18 C47 19.4(9) . . . . ?
C59 B4 N20 N19 170.8(5) . . . . ?
C59 B4 N20 C50 -19.4(9) . . . . ?
C59 B4 C38 N12 178.9(5) . . . . ?
C59 B4 C38 C37 -0.6(8) . . . . ?
C59 C60 C61 C62 -1.4(9) . . . . ?
C59 C60 C61 C65 178.3(6) . . . . ?
C51 B3 N16 N15 173.7(5) . . . . ?
C51 B3 N16 C44 -18.2(9) . . . . ?
C51 B3 N14 N13 -169.5(5) . . . . ?
C51 B3 N14 C41 22.3(9) . . . . ?
C51 B3 C34 N12 179.2(5) . . . . ?
C51 B3 C34 C35 -1.0(8) . . . . ?
C51 C56 C55 C54 -0.2(9) . . . . ?
C51 C56 C55 C58 -179.5(6) . . . . ?
C8 N3 N2 Mo1 169.4(4) . . . . ?
C8 N3 N2 Mo1D -171.3(16) . . . . ?
C8 N3 N2 C6 -2.1(6) . . . . ?
C8 C7 C6 N2 -1.0(7) . . . . ?
C150 C100 C104 C105 176(3) . . . . ?
C150 C100 C108 C107 -176(3) . . . . ?
C92 C93 F40 F42 123.7(15) . . . . ?
C92 C93 F42 F40 -87(2) . . . . ?
C28D C27D C26D B2 173(3) . . . . ?
C28D C27D C26D C31D -1(7) . . . . ?
C27D C28D C29D C30D -7(6) . . . . ?
C27D C26D C31D C30D 0(7) . . . . ?
C26D B2 N7 N6 -165.0(17) . . . . ?
C26D B2 N7 C14 14.7(19) . . . . ?
C26D B2 C5 N1 -178(3) . . . . ?
C26D B2 C5 C4 9(3) . . . . ?
C26D C31D C30D C33D 178(5) . . . . ?
C26D C31D C30D C29D -2(6) . . . . ?
C31D C30D C29D C28D 6(6) . . . . ?
C33D C30D C29D C28D -174(4) . . . . ?
C32D C28D C27D C26D 178(5) . . . . ?
C32D C28D C29D C30D 180(4) . . . . ?
C29D C28D C27D C26D 4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_cu_20230608cj697orange_0m_a 
;
PROBLEM: Hirshfeld Test Diff for    C92      --C93      .        8.1 s.u.  
RESPONSE: Disorder CF3 group
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20231012ca760_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303941'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Fe O, Al C16 F36 O4'
_chemical_formula_sum            'C28 H12 Al F36 Fe O5'
_chemical_formula_weight         1195.21
_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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   16.1437(6)
_cell_length_b                   23.4937(8)
_cell_length_c                   20.8960(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.907(2)
_cell_angle_gamma                90
_cell_volume                     7896.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4842
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.6425.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49755
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.631
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9362
_reflns_number_total             15128
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         15128
_refine_ls_number_restraints     834
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.067
_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)+(0.0869P)²+3.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25
\\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33
\\sim F34 \\sim F35 \\sim F36 \\sim F38 \\sim F37 \\sim F39 \\sim F40 \\sim F41
\\sim F42 \\sim F43 \\sim F44 \\sim F46 \\sim F47 \\sim F48 \\sim F49 \\sim F50
\\sim F51 \\sim F52 \\sim F53 \\sim F54 \\sim F56 \\sim F86 \\sim F45 \\sim F59
\\sim F60 \\sim F61 \\sim F62 \\sim F63 \\sim F64 \\sim F65 \\sim F57 \\sim F66
\\sim F72 \\sim F79 \\sim F67 \\sim F58 \\sim F80 \\sim F81 \\sim F68 \\sim F69
\\sim F70 \\sim F71 \\sim F87 \\sim F88 \\sim F55 \\sim F85 \\sim F82 \\sim F83
\\sim F84 \\sim F76 \\sim F77 \\sim F78 \\sim F73 \\sim F74 \\sim F75: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C58 \\sim C56 \\sim C60 \\sim C61 \\sim C53 \\sim C57 \\sim C62: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F32) \\sim Ueq,
Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F36)
\\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F39) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F43)
\\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F47) \\sim Ueq,
Uanis(F48) \\sim Ueq, Uanis(F49) \\sim Ueq, Uanis(F50) \\sim Ueq, Uanis(F51)
\\sim Ueq, Uanis(F52) \\sim Ueq, Uanis(F53) \\sim Ueq, Uanis(F54) \\sim Ueq,
Uanis(F56) \\sim Ueq, Uanis(F86) \\sim Ueq, Uanis(F45) \\sim Ueq, Uanis(F59)
\\sim Ueq, Uanis(F60) \\sim Ueq, Uanis(F61) \\sim Ueq, Uanis(F62) \\sim Ueq,
Uanis(F63) \\sim Ueq, Uanis(F64) \\sim Ueq, Uanis(F65) \\sim Ueq, Uanis(F57)
\\sim Ueq, Uanis(F66) \\sim Ueq, Uanis(F72) \\sim Ueq, Uanis(F79) \\sim Ueq,
Uanis(F67) \\sim Ueq, Uanis(F58) \\sim Ueq, Uanis(F80) \\sim Ueq, Uanis(F81)
\\sim Ueq, Uanis(F68) \\sim Ueq, Uanis(F69) \\sim Ueq, Uanis(F70) \\sim Ueq,
Uanis(F71) \\sim Ueq, Uanis(F87) \\sim Ueq, Uanis(F88) \\sim Ueq, Uanis(F55)
\\sim Ueq, Uanis(F85) \\sim Ueq, Uanis(F82) \\sim Ueq, Uanis(F83) \\sim Ueq,
Uanis(F84) \\sim Ueq, Uanis(F76) \\sim Ueq, Uanis(F77) \\sim Ueq, Uanis(F78)
\\sim Ueq, Uanis(F73) \\sim Ueq, Uanis(F74) \\sim Ueq, Uanis(F75) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C46)=1-FVAR(1)
 Sof(C45)=FVAR(1)
 Sof(C48)=1-FVAR(2)
 Sof(C47)=FVAR(2)
 Sof(C50)=1-FVAR(3)
 Sof(C49)=FVAR(3)
 Sof(C60)=Sof(F73)=Sof(F74)=Sof(F75)=1-FVAR(4)
 Sof(C56)=Sof(F65)=Sof(F57)=Sof(F66)=FVAR(4)
 Sof(C61)=Sof(F76)=Sof(F77)=Sof(F78)=1-FVAR(5)
 Sof(C53)=Sof(F45)=Sof(F59)=Sof(F60)=FVAR(5)
 Sof(C62)=Sof(F58)=Sof(F80)=Sof(F81)=1-FVAR(6)
 Sof(C57)=Sof(F72)=Sof(F79)=Sof(F67)=FVAR(6)
 Sof(F82)=Sof(F83)=Sof(F84)=1-FVAR(7)
 Sof(F37)=Sof(F39)=Sof(F40)=FVAR(7)
 Sof(F55)=Sof(F85)=1-FVAR(8)
 Sof(F56)=Sof(F86)=FVAR(8)
 Sof(F87)=Sof(F88)=1-FVAR(9)
 Sof(F43)=Sof(F44)=FVAR(9)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 1.00955(5) 0.14343(3) 0.22148(3) 0.03373(18) Uani 1 1 d . . . . .
Fe2 Fe 0.49224(6) 0.88108(4) 0.76221(4) 0.0477(2) Uani 1 1 d . . . . .
Al1 Al 0.71653(8) 0.37897(5) 0.42193(6) 0.0282(3) Uani 1 1 d . . . . .
Al2 Al 0.74279(8) 0.88305(5) 0.44150(6) 0.0283(3) Uani 1 1 d . . . . .
F1 F 0.8384(3) 0.33073(17) 0.20438(16) 0.0709(11) Uani 1 1 d . U . . .
F2 F 0.9034(2) 0.36740(17) 0.39416(16) 0.0628(9) Uani 1 1 d . U . . .
F3 F 0.7169(3) 0.3664(2) 0.20778(17) 0.0807(13) Uani 1 1 d . U . . .
F4 F 0.7485(3) 0.28827(17) 0.25645(18) 0.0758(12) Uani 1 1 d . U . . .
F5 F 0.7582(3) 0.58610(16) 0.5034(2) 0.0904(15) Uani 1 1 d . U . . .
F6 F 0.7434(3) 0.46279(17) 0.2782(2) 0.0805(13) Uani 1 1 d . U . . .
F7 F 0.9521(3) 0.3643(2) 0.3018(2) 0.0809(12) Uani 1 1 d . U . . .
F8 F 0.8876(3) 0.29317(16) 0.33607(18) 0.0715(11) Uani 1 1 d . U . . .
F9 F 0.8548(2) 0.21730(16) 0.56509(19) 0.0675(10) Uani 1 1 d . U . . .
F10 F 0.4967(3) 0.46393(18) 0.4365(2) 0.0843(13) Uani 1 1 d . U . . .
F11 F 0.7755(3) 0.42849(16) 0.58629(15) 0.0665(10) Uani 1 1 d . U . . .
F12 F 0.8843(3) 0.51838(18) 0.55972(17) 0.0770(12) Uani 1 1 d . U . . .
F13 F 0.7409(3) 0.55215(15) 0.40757(17) 0.0710(11) Uani 1 1 d . U . . .
F14 F 0.6461(3) 0.54259(18) 0.4714(2) 0.0783(12) Uani 1 1 d . U . . .
F15 F 0.8541(3) 0.44334(16) 0.23316(17) 0.0727(11) Uani 1 1 d . U . . .
F16 F 0.8600(3) 0.46365(16) 0.33434(19) 0.0778(12) Uani 1 1 d . U . . .
F17 F 0.7428(2) 0.24170(14) 0.39802(14) 0.0564(8) Uani 1 1 d . U . . .
F18 F 0.6910(2) 0.22898(15) 0.58650(16) 0.0620(9) Uani 1 1 d . U . . .
F19 F 0.8876(2) 0.24740(16) 0.47327(17) 0.0594(9) Uani 1 1 d . U . . .
F20 F 0.8905(2) 0.30392(15) 0.55360(16) 0.0556(8) Uani 1 1 d . U . . .
F21 F 0.4520(2) 0.34107(19) 0.29641(18) 0.0748(11) Uani 1 1 d . U . . .
F22 F 0.4821(2) 0.36356(18) 0.48796(16) 0.0668(10) Uani 1 1 d . U . . .
F23 F 0.4525(3) 0.45188(18) 0.3328(2) 0.0914(15) Uani 1 1 d . U . . .
F24 F 0.5815(2) 0.47021(15) 0.35917(18) 0.0650(10) Uani 1 1 d . U . . .
F25 F 0.7227(3) 0.51039(17) 0.59557(16) 0.0760(12) Uani 1 1 d . U . . .
F26 F 0.6540(2) 0.44532(18) 0.54195(17) 0.0701(11) Uani 1 1 d . U . . .
F27 F 0.8930(3) 0.5208(2) 0.45771(18) 0.0821(13) Uani 1 1 d . U . . .
F28 F 0.8982(2) 0.4405(2) 0.50729(19) 0.0763(11) Uani 1 1 d . U . . .
F29 F 0.7354(2) 0.18087(13) 0.47376(18) 0.0596(9) Uani 1 1 d . U . . .
F30 F 0.6349(2) 0.23828(14) 0.45011(17) 0.0549(8) Uani 1 1 d . U . . .
F31 F 0.6367(2) 0.30731(16) 0.55225(15) 0.0586(9) Uani 1 1 d . U . . .
F32 F 0.7501(2) 0.30811(15) 0.61257(14) 0.0570(8) Uani 1 1 d . U . . .
F33 F 0.5680(3) 0.29969(17) 0.32319(18) 0.0689(10) Uani 1 1 d . U . . .
F34 F 0.5701(3) 0.3854(2) 0.27948(16) 0.0824(13) Uani 1 1 d . U . . .
F35 F 0.3916(2) 0.3694(2) 0.4081(2) 0.0838(13) Uani 1 1 d . U . . .
F36 F 0.4724(3) 0.29274(17) 0.4179(2) 0.0831(13) Uani 1 1 d . U . . .
F38 F 0.7754(3) 0.69667(16) 0.55305(19) 0.0855(14) Uani 1 1 d . U . . .
F37 F 0.9260(6) 0.7104(5) 0.5214(8) 0.079(4) Uani 0.56(2) 1 d . U P A 1
F39 F 0.9448(5) 0.7998(6) 0.5306(5) 0.068(3) Uani 0.56(2) 1 d . U P A 1
F40 F 0.9389(10) 0.7619(7) 0.4380(7) 0.076(4) Uani 0.56(2) 1 d . U P A 1
F41 F 0.5225(3) 0.9344(2) 0.5118(2) 0.0958(15) Uani 1 1 d . U . . .
F42 F 0.7881(4) 0.68256(17) 0.4231(2) 0.1022(17) Uani 1 1 d . U . . .
F43 F 0.6977(5) 0.7751(3) 0.5502(4) 0.065(3) Uani 0.579(13) 1 d . U P B 1
F44 F 0.8182(6) 0.7738(4) 0.5997(3) 0.063(2) Uani 0.579(13) 1 d . U P B 1
F46 F 0.7420(3) 1.00724(18) 0.3465(2) 0.0945(15) Uani 1 1 d . U . . .
F47 F 0.5376(2) 0.83477(16) 0.53112(15) 0.0634(9) Uani 1 1 d . U . . .
F48 F 0.4281(3) 0.8587(2) 0.4714(2) 0.0932(15) Uani 1 1 d . U . . .
F49 F 0.5172(3) 0.77785(17) 0.4368(2) 0.0876(13) Uani 1 1 d . U . . .
F50 F 0.5820(3) 0.81138(17) 0.34333(16) 0.0708(11) Uani 1 1 d . U . . .
F51 F 0.4588(3) 0.8395(3) 0.3488(2) 0.1089(17) Uani 1 1 d . U . . .
F52 F 0.5646(2) 0.91264(19) 0.32540(16) 0.0729(11) Uani 1 1 d . U . . .
F53 F 0.4642(3) 0.9469(2) 0.3955(3) 0.1124(19) Uani 1 1 d . U . . .
F54 F 0.5901(3) 0.97135(15) 0.4201(2) 0.0711(10) Uani 1 1 d . U . . .
F56 F 0.7115(6) 0.7599(4) 0.3831(5) 0.063(3) Uani 0.429(12) 1 d . U P C 1
F86 F 0.8380(7) 0.7438(4) 0.3666(4) 0.056(3) Uani 0.429(12) 1 d . U P C 1
C53 C 0.7316(8) 0.9545(5) 0.5914(5) 0.044(3) Uani 0.561(13) 1 d . U P D 1
F45 F 0.7161(16) 0.8977(10) 0.5895(14) 0.062(5) Uani 0.561(13) 1 d . U P D 1
F59 F 0.7512(15) 0.9674(15) 0.6484(15) 0.058(5) Uani 0.561(13) 1 d . U P D 1
F60 F 0.6601(6) 0.9778(5) 0.5794(4) 0.093(3) Uani 0.561(13) 1 d . U P D 1
F61 F 0.9189(3) 0.8875(3) 0.3797(3) 0.122(2) Uani 1 1 d . U . . .
F62 F 0.7217(4) 0.8623(3) 0.2434(2) 0.118(2) Uani 1 1 d . U . . .
F63 F 0.8143(3) 1.00972(17) 0.2646(2) 0.0774(12) Uani 1 1 d . U . . .
F64 F 0.6921(3) 0.9719(3) 0.2588(3) 0.117(2) Uani 1 1 d . U . . .
C56 C 0.8822(9) 0.9485(8) 0.5695(6) 0.065(4) Uani 0.549(13) 1 d . U P D 1
F65 F 0.9209(12) 0.9792(7) 0.6137(9) 0.079(4) Uani 0.549(13) 1 d . U P D 1
F57 F 0.9325(10) 0.9560(8) 0.5274(8) 0.098(5) Uani 0.549(13) 1 d . U P D 1
F66 F 0.8806(7) 0.9000(4) 0.5959(4) 0.080(3) Uani 0.549(13) 1 d . U P D 1
C57 C 0.7525(13) 1.0289(7) 0.5354(8) 0.061(4) Uani 0.499(14) 1 d . U P D 1
F72 F 0.6701(7) 1.0154(6) 0.5503(7) 0.108(5) Uani 0.499(14) 1 d . U P D 1
F79 F 0.7587(11) 1.0512(7) 0.4846(9) 0.078(5) Uani 0.499(14) 1 d . U P D 1
F67 F 0.7643(11) 1.0631(7) 0.5828(9) 0.085(4) Uani 0.499(14) 1 d . U P D 1
C62 C 0.7981(15) 1.0337(8) 0.5301(9) 0.072(4) Uani 0.501(14) 1 d . U P D 2
F58 F 0.7203(12) 1.0484(9) 0.4913(10) 0.096(6) Uani 0.501(14) 1 d . U P D 2
F80 F 0.8078(10) 1.0620(7) 0.5844(8) 0.075(4) Uani 0.501(14) 1 d . U P D 2
F81 F 0.8590(11) 1.0500(5) 0.5031(5) 0.092(4) Uani 0.501(14) 1 d . U P D 2
F68 F 0.9435(2) 0.9359(2) 0.2976(2) 0.0809(12) Uani 1 1 d . U . . .
F69 F 0.8966(4) 0.9760(3) 0.3807(2) 0.134(3) Uani 1 1 d . U . . .
F70 F 0.8214(3) 0.9065(2) 0.20573(18) 0.0893(14) Uani 1 1 d . U . . .
F71 F 0.8440(5) 0.8360(2) 0.2701(3) 0.150(3) Uani 1 1 d . U . . .
F87 F 0.7676(12) 0.7833(5) 0.5767(7) 0.089(5) Uani 0.421(13) 1 d . U P B 2
F88 F 0.6809(7) 0.7424(5) 0.5078(7) 0.086(4) Uani 0.421(13) 1 d . U P B 2
F55 F 0.7850(8) 0.7595(4) 0.3735(4) 0.084(4) Uani 0.571(12) 1 d . U P C 2
F85 F 0.6911(5) 0.7291(4) 0.4321(4) 0.086(3) Uani 0.571(12) 1 d . U P B 2
F82 F 0.9232(7) 0.7014(4) 0.4819(9) 0.073(4) Uani 0.44(2) 1 d . U P A 2
F83 F 0.9293(10) 0.7684(8) 0.5494(6) 0.078(5) Uani 0.44(2) 1 d . U P A 2
F84 F 0.9511(10) 0.7856(8) 0.4510(9) 0.067(4) Uani 0.44(2) 1 d . U P A 2
C61 C 0.7699(13) 0.9333(8) 0.5989(7) 0.057(4) Uani 0.439(13) 1 d . U P D 2
F76 F 0.7726(19) 0.9637(19) 0.6542(18) 0.055(5) Uani 0.439(13) 1 d . U P D 2
F77 F 0.8256(12) 0.8921(5) 0.6133(6) 0.092(5) Uani 0.439(13) 1 d . U P D 2
F78 F 0.697(2) 0.9101(13) 0.5846(17) 0.067(7) Uani 0.439(13) 1 d . U P D 2
C60 C 0.8878(14) 0.9789(11) 0.5520(12) 0.079(5) Uani 0.451(13) 1 d . U P D 2
F73 F 0.9050(15) 1.0021(9) 0.6104(12) 0.086(6) Uani 0.451(13) 1 d . U P D 2
F74 F 0.9067(8) 1.0231(7) 0.5080(6) 0.090(4) Uani 0.451(13) 1 d . U P D 2
F75 F 0.9310(12) 0.9294(6) 0.5276(11) 0.079(5) Uani 0.451(13) 1 d . U P D 2
O1 O 0.7972(3) 0.1453(2) 0.2861(2) 0.0676(12) Uani 1 1 d . . . . .
O2 O 0.7278(4) 0.8549(3) 0.7607(3) 0.1002(19) Uani 1 1 d . . . . .
O3 O 0.7450(2) 0.36734(14) 0.34522(15) 0.0376(7) Uani 1 1 d . . . . .
O4 O 0.7495(2) 0.44603(13) 0.44492(15) 0.0366(7) Uani 1 1 d . . . . .
O5 O 0.7584(2) 0.33081(14) 0.47758(15) 0.0352(7) Uani 1 1 d . . . . .
O6 O 0.6099(2) 0.37087(14) 0.41965(15) 0.0363(7) Uani 1 1 d . . . . .
O7 O 0.8013(2) 0.82647(15) 0.47193(18) 0.0447(8) Uani 1 1 d . . . . .
O8 O 0.6404(2) 0.86602(15) 0.44800(16) 0.0379(7) Uani 1 1 d . . . . .
O9 O 0.7751(2) 0.94267(14) 0.48456(15) 0.0395(8) Uani 1 1 d . . . . .
O10 O 0.7558(2) 0.89568(15) 0.36139(15) 0.0409(8) Uani 1 1 d . . . . .
C1 C 1.0164(5) 0.0556(2) 0.2327(3) 0.0624(18) Uani 1 1 d . . . . .
H1 H 0.999019 0.034006 0.269402 0.075 Uiso 1 1 calc R U . . .
C2 C 1.0931(4) 0.0777(2) 0.2275(3) 0.0555(15) Uani 1 1 d . . . . .
H2 H 1.139967 0.074295 0.260288 0.067 Uiso 1 1 calc R U . . .
C3 C 1.0966(4) 0.1036(3) 0.1695(3) 0.0575(16) Uani 1 1 d . . . . .
H3 H 1.145705 0.121352 0.153340 0.069 Uiso 1 1 calc R U . . .
C4 C 1.0168(6) 0.0991(3) 0.1363(3) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.999787 0.112603 0.092780 0.089 Uiso 1 1 calc R U . . .
C5 C 0.9676(4) 0.0684(3) 0.1778(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.909339 0.057326 0.168271 0.090 Uiso 1 1 calc R U . . .
C6 C 0.9309(3) 0.1805(2) 0.2822(2) 0.0414(11) Uani 1 1 d . . . . .
C7 C 0.9198(4) 0.2063(2) 0.2208(3) 0.0494(13) Uani 1 1 d . . . . .
H7 H 0.867813 0.207298 0.192901 0.059 Uiso 1 1 calc R U . . .
C8 C 0.9946(4) 0.2318(2) 0.2076(3) 0.0552(15) Uani 1 1 d . . . . .
H8 H 1.004408 0.252664 0.168394 0.066 Uiso 1 1 calc R U . . .
C9 C 1.0535(4) 0.2216(2) 0.2591(3) 0.0535(14) Uani 1 1 d . . . . .
H9 H 1.111489 0.234344 0.262392 0.064 Uiso 1 1 calc R U . . .
C10 C 1.0150(3) 0.1900(2) 0.3061(2) 0.0440(12) Uani 1 1 d . . . . .
H10 H 1.041057 0.177880 0.348007 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8652(4) 0.1494(2) 0.3138(3) 0.0457(12) Uani 1 1 d . . . . .
C12 C 0.8879(5) 0.1251(3) 0.3790(3) 0.0660(18) Uani 1 1 d . . . . .
H12A H 0.839223 0.109313 0.395665 0.099 Uiso 1 1 calc R U . . .
H12B H 0.910279 0.154578 0.407215 0.099 Uiso 1 1 calc R U . . .
H12C H 0.928725 0.095690 0.376134 0.099 Uiso 1 1 calc R U . . .
C13 C 0.5046(4) 0.8355(3) 0.8473(3) 0.0638(17) Uani 1 1 d . . . . .
H13 H 0.555693 0.817303 0.865981 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4439(6) 0.8099(4) 0.8051(4) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.443013 0.770629 0.789350 0.094 Uiso 1 1 calc R U . . .
C15 C 0.3823(6) 0.8519(5) 0.7926(4) 0.095(3) Uani 1 1 d . U . . .
H15 H 0.330418 0.846862 0.765304 0.114 Uiso 1 1 calc R U . . .
C16 C 0.4053(6) 0.8999(4) 0.8254(4) 0.090(3) Uani 1 1 d . U . . .
H16 H 0.372739 0.935076 0.825891 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4798(6) 0.8905(3) 0.8591(3) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.510172 0.917781 0.887702 0.097 Uiso 1 1 calc R U . . .
C18 C 0.5954(4) 0.8743(3) 0.7122(3) 0.0570(16) Uani 1 1 d . . . . .
C19 C 0.5901(6) 0.9317(3) 0.7356(4) 0.080(2) Uani 1 1 d . U . . .
H19 H 0.631475 0.951629 0.764494 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5151(7) 0.9537(4) 0.7082(5) 0.101(3) Uani 1 1 d . U . . .
H20 H 0.493929 0.991835 0.716324 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4732(7) 0.9128(5) 0.6693(4) 0.100(3) Uani 1 1 d . U . . .
H21 H 0.419444 0.917622 0.644311 0.119 Uiso 1 1 calc R U . . .
C22 C 0.5247(5) 0.8627(4) 0.6711(3) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.512908 0.827269 0.647250 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6679(4) 0.8360(3) 0.7313(3) 0.0641(17) Uani 1 1 d . . . . .
C24 C 0.6611(5) 0.7758(3) 0.7111(4) 0.085(2) Uani 1 1 d . . . . .
H24A H 0.648970 0.773805 0.665384 0.127 Uiso 1 1 calc R U . . .
H24B H 0.617277 0.757720 0.731891 0.127 Uiso 1 1 calc R U . . .
H24C H 0.712700 0.756628 0.722971 0.127 Uiso 1 1 calc R U . . .
C25 C 0.7777(4) 0.3390(3) 0.2426(3) 0.0560(15) Uani 1 1 d . . . . .
C26 C 0.8046(4) 0.3733(2) 0.3037(2) 0.0423(12) Uani 1 1 d . . . . .
C27 C 0.8882(4) 0.3493(3) 0.3342(3) 0.0568(15) Uani 1 1 d . . . . .
C28 C 0.7667(3) 0.4849(2) 0.4916(2) 0.0386(11) Uani 1 1 d . . . . .
C29 C 0.7272(5) 0.5425(2) 0.4678(3) 0.0578(16) Uani 1 1 d . . . . .
C30 C 0.8152(5) 0.4366(3) 0.2866(3) 0.0588(16) Uani 1 1 d . . . . .
C31 C 0.7573(3) 0.27852(19) 0.5041(2) 0.0342(10) Uani 1 1 d . . . . .
C32 C 0.8484(3) 0.2614(2) 0.5246(3) 0.0448(12) Uani 1 1 d . . . . .
C33 C 0.5349(3) 0.3787(2) 0.3871(2) 0.0378(10) Uani 1 1 d . . . . .
C34 C 0.5152(5) 0.4419(3) 0.3788(5) 0.084(2) Uani 1 1 d . . . . .
C35 C 0.7293(4) 0.4674(3) 0.5545(3) 0.0528(14) Uani 1 1 d . . . . .
C36 C 0.8624(4) 0.4912(3) 0.5046(3) 0.0588(17) Uani 1 1 d . . . . .
C37 C 0.7176(3) 0.2337(2) 0.4558(2) 0.0423(12) Uani 1 1 d . . . . .
C38 C 0.7078(4) 0.2803(2) 0.5646(2) 0.0457(12) Uani 1 1 d . . . . .
C39 C 0.5304(5) 0.3495(4) 0.3210(3) 0.0711(19) Uani 1 1 d . . . . .
C40 C 0.4690(4) 0.3503(4) 0.4272(3) 0.0696(19) Uani 1 1 d . . . . .
C41 C 0.9071(4) 0.7586(3) 0.4925(3) 0.0545(15) Uani 1 1 d . . . . .
C42 C 0.8114(3) 0.7701(2) 0.4806(3) 0.0423(12) Uani 1 1 d . . . . .
C43 C 0.7698(5) 0.7509(3) 0.5416(4) 0.075(2) Uani 1 1 d . . . . .
C44 C 0.5595(3) 0.8733(2) 0.4291(2) 0.0320(10) Uani 1 1 d . . . . .
C45 C 0.5061(8) 0.8766(5) 0.4885(5) 0.044(4) Uani 0.48(2) 1 d . . P E 1
C46 C 0.5110(7) 0.8323(6) 0.4709(6) 0.053(5) Uani 0.52(2) 1 d . . P E 2
C47 C 0.5270(8) 0.8217(5) 0.3882(5) 0.049(4) Uani 0.502(18) 1 d . . P E 1
C48 C 0.5427(8) 0.8600(6) 0.3579(5) 0.051(4) Uani 0.498(18) 1 d . . P E 2
C49 C 0.5411(6) 0.9277(4) 0.3864(5) 0.033(3) Uani 0.446(17) 1 d . . P E 1
C50 C 0.5353(7) 0.9353(5) 0.4449(6) 0.060(4) Uani 0.554(17) 1 d . . P E 2
C51 C 0.7782(5) 0.7363(3) 0.4208(4) 0.072(2) Uani 1 1 d . . . . .
C52 C 0.7947(3) 0.9684(2) 0.5413(2) 0.0392(11) Uani 1 1 d . . . . .
C54 C 0.8013(3) 0.9198(2) 0.3169(2) 0.0397(11) Uani 1 1 d . . . . .
C55 C 0.7662(6) 0.9790(3) 0.2999(4) 0.074(2) Uani 1 1 d . . . . .
C58 C 0.8927(5) 0.9253(4) 0.3415(4) 0.082(2) Uani 1 1 d . U . . .
C59 C 0.7912(5) 0.8825(3) 0.2565(3) 0.071(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.079(6) . ?
Fe1 C2 2.047(6) . ?
Fe1 C3 2.072(6) . ?
Fe1 C4 2.074(5) . ?
Fe1 C5 2.072(6) . ?
Fe1 C6 2.063(5) . ?
Fe1 C7 2.069(5) . ?
Fe1 C8 2.107(6) . ?
Fe1 C9 2.096(6) . ?
Fe1 C10 2.076(5) . ?
Fe2 C13 2.070(6) . ?
Fe2 C14 2.080(7) . ?
Fe2 C15 2.053(8) . ?
Fe2 C16 2.056(7) . ?
Fe2 C17 2.062(6) . ?
Fe2 C18 2.046(6) . ?
Fe2 C19 2.090(7) . ?
Fe2 C20 2.095(9) . ?
Fe2 C21 2.078(8) . ?
Fe2 C22 2.064(6) . ?
Al1 O3 1.727(3) . ?
Al1 O4 1.718(3) . ?
Al1 O5 1.719(3) . ?
Al1 O6 1.728(4) . ?
Al2 O7 1.720(4) . ?
Al2 O8 1.718(3) . ?
Al2 O9 1.721(3) . ?
Al2 O10 1.730(3) . ?
F1 C25 1.330(6) . ?
F2 C27 1.326(7) . ?
F3 C25 1.337(8) . ?
F4 C25 1.323(7) . ?
F5 C29 1.338(7) . ?
F6 C30 1.311(8) . ?
F7 C27 1.329(7) . ?
F8 C27 1.319(7) . ?
F9 C32 1.335(6) . ?
F10 C34 1.370(10) . ?
F11 C35 1.321(7) . ?
F12 C36 1.338(7) . ?
F13 C29 1.315(7) . ?
F14 C29 1.318(8) . ?
F15 C30 1.336(6) . ?
F16 C30 1.342(8) . ?
F17 C37 1.320(6) . ?
F18 C38 1.326(6) . ?
F19 C32 1.332(6) . ?
F20 C32 1.326(6) . ?
F21 C39 1.340(8) . ?
F22 C40 1.306(8) . ?
F23 C34 1.355(8) . ?
F24 C34 1.354(9) . ?
F25 C35 1.336(6) . ?
F26 C35 1.327(7) . ?
F27 C36 1.332(6) . ?
F28 C36 1.321(8) . ?
F29 C37 1.321(6) . ?
F30 C37 1.334(6) . ?
F31 C38 1.317(6) . ?
F32 C38 1.334(7) . ?
F33 C39 1.317(8) . ?
F34 C39 1.403(9) . ?
F35 C40 1.356(8) . ?
F36 C40 1.368(9) . ?
F38 C43 1.299(8) . ?
F37 C41 1.308(9) . ?
F39 C41 1.363(11) . ?
F40 C41 1.290(15) . ?
F41 C45 1.460(14) . ?
F41 C50 1.430(14) . ?
F42 C51 1.273(8) . ?
F43 C43 1.321(10) . ?
F44 C43 1.488(12) . ?
F46 C55 1.269(8) . ?
F47 C45 1.393(12) . ?
F47 C46 1.295(12) . ?
F48 C45 1.347(13) . ?
F48 C46 1.475(14) . ?
F49 C46 1.472(15) . ?
F49 C47 1.465(12) . ?
F50 C47 1.367(12) . ?
F50 C48 1.354(14) . ?
F51 C47 1.382(12) . ?
F51 C48 1.434(12) . ?
F52 C48 1.468(12) . ?
F52 C49 1.405(11) . ?
F53 C49 1.349(11) . ?
F53 C50 1.501(12) . ?
F54 C49 1.441(11) . ?
F54 C50 1.359(12) . ?
F56 C51 1.393(11) . ?
F86 C51 1.559(13) . ?
C53 F45 1.36(3) . ?
C53 F59 1.24(3) . ?
C53 F60 1.282(16) . ?
C53 F72 1.90(2) . ?
C53 C52 1.555(12) . ?
F60 F72 1.091(14) . ?
F61 C58 1.246(9) . ?
F62 C59 1.228(9) . ?
F63 C55 1.329(7) . ?
F64 C55 1.422(10) . ?
C56 F65 1.29(2) . ?
C56 F57 1.26(2) . ?
C56 F66 1.27(2) . ?
C56 C52 1.555(16) . ?
C57 F72 1.43(2) . ?
C57 F79 1.20(2) . ?
C57 F67 1.28(2) . ?
C57 C52 1.578(17) . ?
C62 F58 1.48(3) . ?
C62 F80 1.31(2) . ?
C62 F81 1.24(3) . ?
C62 C60 1.96(3) . ?
C62 F74 1.87(3) . ?
C62 C52 1.554(19) . ?
F81 F74 0.993(15) . ?
F68 C58 1.305(8) . ?
F69 C58 1.444(11) . ?
F70 C59 1.331(7) . ?
F71 C59 1.400(10) . ?
F87 C43 1.060(14) . ?
F88 F85 1.634(16) . ?
F88 C43 1.557(15) . ?
F55 C51 1.142(11) . ?
F85 C51 1.454(12) . ?
F82 C41 1.391(11) . ?
F83 C41 1.233(11) . ?
F84 C41 1.328(19) . ?
C61 F76 1.36(4) . ?
C61 F77 1.34(3) . ?
C61 F78 1.30(4) . ?
C61 C52 1.538(17) . ?
C60 F73 1.35(3) . ?
C60 F74 1.44(3) . ?
C60 F75 1.47(3) . ?
C60 C52 1.52(2) . ?
O1 C11 1.201(7) . ?
O2 C23 1.186(9) . ?
O3 C26 1.357(6) . ?
O4 C28 1.349(6) . ?
O5 C31 1.349(5) . ?
O6 C33 1.350(6) . ?
O7 C42 1.344(6) . ?
O8 C44 1.342(5) . ?
O9 C52 1.345(5) . ?
O10 C54 1.356(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.354(9) . ?
C1 C5 1.368(11) . ?
C2 H2 0.9800 . ?
C2 C3 1.363(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.413(10) . ?
C4 H4 0.9800 . ?
C4 C5 1.423(11) . ?
C5 H5 0.9800 . ?
C6 C7 1.418(7) . ?
C6 C10 1.423(8) . ?
C6 C11 1.489(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.396(9) . ?
C8 H8 0.9800 . ?
C8 C9 1.394(9) . ?
C9 H9 0.9800 . ?
C9 C10 1.416(8) . ?
C10 H10 0.9800 . ?
C11 C12 1.494(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.397(10) . ?
C13 C17 1.380(11) . ?
C14 H14 0.9800 . ?
C14 C15 1.409(13) . ?
C15 H15 0.9800 . ?
C15 C16 1.354(13) . ?
C16 H16 0.9800 . ?
C16 C17 1.359(12) . ?
C17 H17 0.9800 . ?
C18 C19 1.439(10) . ?
C18 C22 1.396(10) . ?
C18 C23 1.502(10) . ?
C19 H19 0.9800 . ?
C19 C20 1.393(13) . ?
C20 H20 0.9800 . ?
C20 C21 1.396(14) . ?
C21 H21 0.9800 . ?
C21 C22 1.440(11) . ?
C22 H22 0.9800 . ?
C23 C24 1.479(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.541(8) . ?
C26 C27 1.549(9) . ?
C26 C30 1.541(8) . ?
C28 C29 1.558(8) . ?
C28 C35 1.549(7) . ?
C28 C36 1.552(8) . ?
C31 C32 1.550(7) . ?
C31 C37 1.559(7) . ?
C31 C38 1.552(7) . ?
C33 C34 1.525(9) . ?
C33 C39 1.539(8) . ?
C33 C40 1.560(8) . ?
C41 C42 1.567(8) . ?
C42 C43 1.558(9) . ?
C42 C51 1.539(9) . ?
C44 C45 1.572(11) . ?
C44 C46 1.556(11) . ?
C44 C47 1.549(12) . ?
C44 C48 1.522(11) . ?
C44 C49 1.573(11) . ?
C44 C50 1.550(13) . ?
C54 C55 1.532(9) . ?
C54 C58 1.526(9) . ?
C54 C59 1.533(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C8 176.3(3) . . ?
C1 Fe1 C9 144.4(3) . . ?
C2 Fe1 C1 38.3(3) . . ?
C2 Fe1 C3 38.6(2) . . ?
C2 Fe1 C4 65.7(3) . . ?
C2 Fe1 C5 64.7(3) . . ?
C2 Fe1 C6 135.8(2) . . ?
C2 Fe1 C7 175.3(3) . . ?
C2 Fe1 C8 145.0(3) . . ?
C2 Fe1 C9 116.0(3) . . ?
C2 Fe1 C10 111.5(2) . . ?
C3 Fe1 C1 65.1(3) . . ?
C3 Fe1 C4 39.9(3) . . ?
C3 Fe1 C8 116.6(2) . . ?
C3 Fe1 C9 111.6(3) . . ?
C3 Fe1 C10 134.7(3) . . ?
C4 Fe1 C1 66.0(3) . . ?
C4 Fe1 C8 113.0(3) . . ?
C4 Fe1 C9 136.0(3) . . ?
C4 Fe1 C10 174.1(3) . . ?
C5 Fe1 C1 38.5(3) . . ?
C5 Fe1 C3 66.2(3) . . ?
C5 Fe1 C4 40.1(3) . . ?
C5 Fe1 C8 138.5(3) . . ?
C5 Fe1 C9 175.9(3) . . ?
C5 Fe1 C10 144.3(3) . . ?
C6 Fe1 C1 112.3(2) . . ?
C6 Fe1 C3 173.7(2) . . ?
C6 Fe1 C4 145.4(3) . . ?
C6 Fe1 C5 115.8(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C6 Fe1 C8 66.4(2) . . ?
C6 Fe1 C9 66.8(2) . . ?
C6 Fe1 C10 40.2(2) . . ?
C7 Fe1 C1 137.8(3) . . ?
C7 Fe1 C3 145.6(2) . . ?
C7 Fe1 C4 116.3(2) . . ?
C7 Fe1 C5 113.7(3) . . ?
C7 Fe1 C8 39.0(2) . . ?
C7 Fe1 C9 65.9(3) . . ?
C7 Fe1 C10 66.9(2) . . ?
C9 Fe1 C8 38.7(2) . . ?
C10 Fe1 C1 115.4(2) . . ?
C10 Fe1 C8 66.0(2) . . ?
C10 Fe1 C9 39.7(2) . . ?
C13 Fe2 C14 39.3(3) . . ?
C13 Fe2 C19 120.2(3) . . ?
C13 Fe2 C20 151.0(4) . . ?
C13 Fe2 C21 169.6(4) . . ?
C14 Fe2 C19 153.1(4) . . ?
C14 Fe2 C20 167.5(4) . . ?
C15 Fe2 C13 65.4(3) . . ?
C15 Fe2 C14 39.8(4) . . ?
C15 Fe2 C16 38.5(4) . . ?
C15 Fe2 C17 64.7(4) . . ?
C15 Fe2 C19 164.8(4) . . ?
C15 Fe2 C20 129.5(4) . . ?
C15 Fe2 C21 110.2(4) . . ?
C15 Fe2 C22 120.7(4) . . ?
C16 Fe2 C13 65.2(3) . . ?
C16 Fe2 C14 66.0(4) . . ?
C16 Fe2 C17 38.5(3) . . ?
C16 Fe2 C19 128.4(4) . . ?
C16 Fe2 C20 109.4(4) . . ?
C16 Fe2 C21 117.9(4) . . ?
C16 Fe2 C22 151.5(4) . . ?
C17 Fe2 C13 39.0(3) . . ?
C17 Fe2 C14 65.9(3) . . ?
C17 Fe2 C19 109.8(3) . . ?
C17 Fe2 C20 118.6(4) . . ?
C17 Fe2 C21 149.3(4) . . ?
C17 Fe2 C22 169.0(4) . . ?
C18 Fe2 C13 112.0(3) . . ?
C18 Fe2 C14 120.6(3) . . ?
C18 Fe2 C15 153.5(4) . . ?
C18 Fe2 C16 167.1(4) . . ?
C18 Fe2 C17 131.4(3) . . ?
C18 Fe2 C19 40.7(3) . . ?
C18 Fe2 C20 66.4(3) . . ?
C18 Fe2 C21 67.2(3) . . ?
C18 Fe2 C22 39.7(3) . . ?
C19 Fe2 C20 38.9(4) . . ?
C21 Fe2 C14 131.3(4) . . ?
C21 Fe2 C19 66.6(4) . . ?
C21 Fe2 C20 39.1(4) . . ?
C22 Fe2 C13 132.1(3) . . ?
C22 Fe2 C14 111.3(3) . . ?
C22 Fe2 C19 67.4(4) . . ?
C22 Fe2 C20 66.6(4) . . ?
C22 Fe2 C21 40.7(3) . . ?
O3 Al1 O6 107.50(17) . . ?
O4 Al1 O3 107.70(16) . . ?
O4 Al1 O5 108.66(17) . . ?
O4 Al1 O6 113.10(17) . . ?
O5 Al1 O3 113.78(17) . . ?
O5 Al1 O6 106.22(16) . . ?
O7 Al2 O9 107.65(19) . . ?
O7 Al2 O10 112.44(19) . . ?
O8 Al2 O7 106.99(18) . . ?
O8 Al2 O9 113.52(18) . . ?
O8 Al2 O10 108.30(17) . . ?
O9 Al2 O10 108.03(17) . . ?
F45 C53 F72 129.7(15) . . ?
F45 C53 C52 108.4(14) . . ?
F59 C53 F45 107(2) . . ?
F59 C53 F60 103.5(15) . . ?
F59 C53 F72 109.2(17) . . ?
F59 C53 C52 117.7(16) . . ?
F60 C53 F45 104.7(15) . . ?
F60 C53 F72 33.4(7) . . ?
F60 C53 C52 114.2(10) . . ?
C52 C53 F72 83.5(7) . . ?
F72 F60 C53 106.3(12) . . ?
F65 C56 C52 118.1(15) . . ?
F57 C56 F65 96.9(17) . . ?
F57 C56 F66 117.9(19) . . ?
F57 C56 C52 108.2(13) . . ?
F66 C56 F65 102.5(13) . . ?
F66 C56 C52 112.6(12) . . ?
F72 C57 C52 100.7(13) . . ?
F79 C57 F72 116(2) . . ?
F79 C57 F67 113.3(18) . . ?
F79 C57 C52 113.3(15) . . ?
F67 C57 F72 93.0(13) . . ?
F67 C57 C52 118.2(15) . . ?
F60 F72 C53 40.3(7) . . ?
F60 F72 C57 119.1(13) . . ?
C57 F72 C53 78.8(9) . . ?
F58 C62 C60 149.1(15) . . ?
F58 C62 F74 131.9(17) . . ?
F58 C62 C52 106.0(16) . . ?
F80 C62 F58 112.9(18) . . ?
F80 C62 C60 95.7(14) . . ?
F80 C62 F74 103.6(14) . . ?
F80 C62 C52 111.8(15) . . ?
F81 C62 F58 110.5(18) . . ?
F81 C62 F80 101.3(16) . . ?
F81 C62 C60 73.1(16) . . ?
F81 C62 F74 29.2(9) . . ?
F81 C62 C52 114.5(17) . . ?
F74 C62 C60 44.0(11) . . ?
C52 C62 C60 49.6(9) . . ?
C52 C62 F74 87.3(12) . . ?
F74 F81 C62 113.3(15) . . ?
C43 F88 F85 107.4(7) . . ?
C51 F85 F88 108.3(7) . . ?
F76 C61 C52 113(2) . . ?
F77 C61 F76 102.5(19) . . ?
F77 C61 C52 110.4(16) . . ?
F78 C61 F76 112(3) . . ?
F78 C61 F77 109(2) . . ?
F78 C61 C52 109.5(19) . . ?
F73 C60 C62 92.1(16) . . ?
F73 C60 F74 104.4(18) . . ?
F73 C60 F75 125(2) . . ?
F73 C60 C52 109(2) . . ?
F74 C60 C62 64.5(15) . . ?
F74 C60 F75 102.6(19) . . ?
F74 C60 C52 106.6(17) . . ?
F75 C60 C62 143.3(17) . . ?
F75 C60 C52 108.3(15) . . ?
C52 C60 C62 51.1(10) . . ?
F81 F74 C62 37.4(9) . . ?
F81 F74 C60 108.7(15) . . ?
C60 F74 C62 71.5(12) . . ?
C26 O3 Al1 146.8(3) . . ?
C28 O4 Al1 149.7(3) . . ?
C31 O5 Al1 149.2(3) . . ?
C33 O6 Al1 147.9(3) . . ?
C42 O7 Al2 150.1(4) . . ?
C44 O8 Al2 149.9(3) . . ?
C52 O9 Al2 149.8(3) . . ?
C54 O10 Al2 148.4(3) . . ?
Fe1 C1 H1 125.9 . . ?
C2 C1 Fe1 69.6(4) . . ?
C2 C1 H1 125.9 . . ?
C2 C1 C5 108.2(6) . . ?
C5 C1 Fe1 70.5(4) . . ?
C5 C1 H1 125.9 . . ?
Fe1 C2 H2 124.7 . . ?
C1 C2 Fe1 72.1(4) . . ?
C1 C2 H2 124.7 . . ?
C1 C2 C3 110.6(6) . . ?
C3 C2 Fe1 71.7(4) . . ?
C3 C2 H2 124.7 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 69.7(3) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(6) . . ?
C4 C3 Fe1 70.1(3) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 70.0(3) . . ?
C3 C4 H4 127.1 . . ?
C3 C4 C5 105.8(6) . . ?
C5 C4 Fe1 69.9(3) . . ?
C5 C4 H4 127.1 . . ?
Fe1 C5 H5 125.9 . . ?
C1 C5 Fe1 71.0(4) . . ?
C1 C5 C4 108.1(6) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.0(4) . . ?
C4 C5 H5 125.9 . . ?
C7 C6 Fe1 70.1(3) . . ?
C7 C6 C10 107.1(5) . . ?
C7 C6 C11 124.9(5) . . ?
C10 C6 Fe1 70.3(3) . . ?
C10 C6 C11 128.0(5) . . ?
C11 C6 Fe1 124.4(4) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 69.7(3) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 71.9(3) . . ?
C8 C7 C6 108.5(5) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 125.7 . . ?
C7 C8 Fe1 69.0(3) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 70.2(3) . . ?
C9 C8 C7 108.6(5) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C9 H9 125.8 . . ?
C8 C9 Fe1 71.0(3) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.3(5) . . ?
C10 C9 Fe1 69.4(3) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 126.2 . . ?
C6 C10 Fe1 69.4(3) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 Fe1 71.0(3) . . ?
C9 C10 C6 107.5(5) . . ?
C9 C10 H10 126.2 . . ?
O1 C11 C6 118.9(5) . . ?
O1 C11 C12 123.5(6) . . ?
C6 C11 C12 117.6(5) . . ?
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 . . ?
Fe2 C13 H13 125.8 . . ?
C14 C13 Fe2 70.7(4) . . ?
C14 C13 H13 125.8 . . ?
C17 C13 Fe2 70.2(4) . . ?
C17 C13 H13 125.8 . . ?
C17 C13 C14 108.4(7) . . ?
Fe2 C14 H14 127.4 . . ?
C13 C14 Fe2 69.9(4) . . ?
C13 C14 H14 127.4 . . ?
C13 C14 C15 105.2(8) . . ?
C15 C14 Fe2 69.0(5) . . ?
C15 C14 H14 127.4 . . ?
Fe2 C15 H15 125.3 . . ?
C14 C15 Fe2 71.1(5) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 Fe2 70.9(5) . . ?
C16 C15 C14 109.3(8) . . ?
C16 C15 H15 125.3 . . ?
Fe2 C16 H16 125.7 . . ?
C15 C16 Fe2 70.6(5) . . ?
C15 C16 H16 125.7 . . ?
C15 C16 C17 108.5(8) . . ?
C17 C16 Fe2 71.0(4) . . ?
C17 C16 H16 125.7 . . ?
Fe2 C17 H17 125.7 . . ?
C13 C17 Fe2 70.8(4) . . ?
C13 C17 H17 125.7 . . ?
C16 C17 Fe2 70.5(4) . . ?
C16 C17 C13 108.5(7) . . ?
C16 C17 H17 125.7 . . ?
C19 C18 Fe2 71.3(4) . . ?
C19 C18 C23 122.6(7) . . ?
C22 C18 Fe2 70.8(4) . . ?
C22 C18 C19 108.9(7) . . ?
C22 C18 C23 128.5(6) . . ?
C23 C18 Fe2 124.1(4) . . ?
Fe2 C19 H19 126.8 . . ?
C18 C19 Fe2 68.0(4) . . ?
C18 C19 H19 126.8 . . ?
C20 C19 Fe2 70.7(5) . . ?
C20 C19 C18 106.4(9) . . ?
C20 C19 H19 126.8 . . ?
Fe2 C20 H20 124.9 . . ?
C19 C20 Fe2 70.4(5) . . ?
C19 C20 H20 124.9 . . ?
C19 C20 C21 110.2(9) . . ?
C21 C20 Fe2 69.8(5) . . ?
C21 C20 H20 124.9 . . ?
Fe2 C21 H21 126.4 . . ?
C20 C21 Fe2 71.1(5) . . ?
C20 C21 H21 126.4 . . ?
C20 C21 C22 107.3(9) . . ?
C22 C21 Fe2 69.1(4) . . ?
C22 C21 H21 126.4 . . ?
Fe2 C22 H22 126.4 . . ?
C18 C22 Fe2 69.5(3) . . ?
C18 C22 C21 107.2(8) . . ?
C18 C22 H22 126.4 . . ?
C21 C22 Fe2 70.2(4) . . ?
C21 C22 H22 126.4 . . ?
O2 C23 C18 119.7(7) . . ?
O2 C23 C24 122.9(8) . . ?
C24 C23 C18 117.4(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 F3 106.7(5) . . ?
F1 C25 C26 113.9(5) . . ?
F3 C25 C26 109.9(5) . . ?
F4 C25 F1 107.1(5) . . ?
F4 C25 F3 107.1(6) . . ?
F4 C25 C26 111.8(5) . . ?
O3 C26 C25 108.1(5) . . ?
O3 C26 C27 109.9(4) . . ?
O3 C26 C30 110.3(4) . . ?
C25 C26 C27 108.9(5) . . ?
C25 C26 C30 109.9(5) . . ?
C30 C26 C27 109.7(5) . . ?
F2 C27 F7 107.9(6) . . ?
F2 C27 C26 110.8(5) . . ?
F7 C27 C26 112.4(5) . . ?
F8 C27 F2 107.1(5) . . ?
F8 C27 F7 106.8(5) . . ?
F8 C27 C26 111.6(5) . . ?
O4 C28 C29 107.7(4) . . ?
O4 C28 C35 111.2(4) . . ?
O4 C28 C36 109.3(5) . . ?
C35 C28 C29 108.9(5) . . ?
C35 C28 C36 109.3(4) . . ?
C36 C28 C29 110.4(5) . . ?
F5 C29 C28 111.3(5) . . ?
F13 C29 F5 108.3(5) . . ?
F13 C29 F14 107.7(5) . . ?
F13 C29 C28 111.0(5) . . ?
F14 C29 F5 107.0(6) . . ?
F14 C29 C28 111.3(5) . . ?
F6 C30 F15 107.9(5) . . ?
F6 C30 F16 106.9(5) . . ?
F6 C30 C26 111.7(6) . . ?
F15 C30 F16 107.6(6) . . ?
F15 C30 C26 112.2(5) . . ?
F16 C30 C26 110.3(5) . . ?
O5 C31 C32 107.7(4) . . ?
O5 C31 C37 111.6(4) . . ?
O5 C31 C38 109.7(4) . . ?
C32 C31 C37 109.3(4) . . ?
C32 C31 C38 109.0(4) . . ?
C38 C31 C37 109.6(4) . . ?
F9 C32 C31 113.4(4) . . ?
F19 C32 F9 107.6(5) . . ?
F19 C32 C31 110.3(4) . . ?
F20 C32 F9 106.6(4) . . ?
F20 C32 F19 107.1(4) . . ?
F20 C32 C31 111.5(4) . . ?
O6 C33 C34 111.1(5) . . ?
O6 C33 C39 111.3(5) . . ?
O6 C33 C40 107.1(4) . . ?
C34 C33 C39 109.8(6) . . ?
C34 C33 C40 109.4(6) . . ?
C39 C33 C40 108.0(5) . . ?
F10 C34 C33 109.0(6) . . ?
F23 C34 F10 110.7(7) . . ?
F23 C34 C33 112.7(6) . . ?
F24 C34 F10 108.6(7) . . ?
F24 C34 F23 105.2(6) . . ?
F24 C34 C33 110.5(6) . . ?
F11 C35 F25 105.8(5) . . ?
F11 C35 F26 107.3(5) . . ?
F11 C35 C28 111.5(5) . . ?
F25 C35 C28 113.7(5) . . ?
F26 C35 F25 107.4(5) . . ?
F26 C35 C28 110.7(4) . . ?
F12 C36 C28 112.4(5) . . ?
F27 C36 F12 107.2(5) . . ?
F27 C36 C28 110.3(5) . . ?
F28 C36 F12 108.1(5) . . ?
F28 C36 F27 108.2(6) . . ?
F28 C36 C28 110.4(5) . . ?
F17 C37 F29 108.5(4) . . ?
F17 C37 F30 107.0(4) . . ?
F17 C37 C31 110.7(4) . . ?
F29 C37 F30 107.1(4) . . ?
F29 C37 C31 112.5(4) . . ?
F30 C37 C31 110.8(4) . . ?
F18 C38 F32 107.0(4) . . ?
F18 C38 C31 113.0(4) . . ?
F31 C38 F18 107.8(5) . . ?
F31 C38 F32 107.0(5) . . ?
F31 C38 C31 110.7(4) . . ?
F32 C38 C31 111.0(4) . . ?
F21 C39 F34 108.6(6) . . ?
F21 C39 C33 112.4(6) . . ?
F33 C39 F21 107.4(6) . . ?
F33 C39 F34 108.8(6) . . ?
F33 C39 C33 112.3(6) . . ?
F34 C39 C33 107.3(6) . . ?
F22 C40 F35 106.0(6) . . ?
F22 C40 F36 111.7(6) . . ?
F22 C40 C33 111.0(6) . . ?
F35 C40 F36 109.4(6) . . ?
F35 C40 C33 110.7(5) . . ?
F36 C40 C33 108.0(6) . . ?
F37 C41 F39 105.7(8) . . ?
F37 C41 C42 114.3(7) . . ?
F39 C41 C42 110.8(6) . . ?
F40 C41 F37 111.3(8) . . ?
F40 C41 F39 106.3(9) . . ?
F40 C41 C42 108.2(8) . . ?
F82 C41 C42 109.7(7) . . ?
F83 C41 F82 106.8(8) . . ?
F83 C41 F84 114.4(12) . . ?
F83 C41 C42 108.8(8) . . ?
F84 C41 F82 103.8(9) . . ?
F84 C41 C42 112.9(8) . . ?
O7 C42 C41 107.4(5) . . ?
O7 C42 C43 109.9(5) . . ?
O7 C42 C51 111.7(5) . . ?
C43 C42 C41 108.0(5) . . ?
C51 C42 C41 108.1(5) . . ?
C51 C42 C43 111.7(6) . . ?
F38 C43 F43 116.4(7) . . ?
F38 C43 F44 100.4(7) . . ?
F38 C43 F88 90.3(7) . . ?
F38 C43 C42 114.0(6) . . ?
F43 C43 F44 98.1(8) . . ?
F43 C43 C42 115.7(6) . . ?
F44 C43 C42 109.3(6) . . ?
F87 C43 F38 125.7(11) . . ?
F87 C43 F88 108.8(13) . . ?
F87 C43 C42 113.6(9) . . ?
F88 C43 C42 96.3(7) . . ?
O8 C44 C45 111.0(5) . . ?
O8 C44 C46 106.2(5) . . ?
O8 C44 C47 109.7(6) . . ?
O8 C44 C48 110.5(6) . . ?
O8 C44 C49 113.8(5) . . ?
O8 C44 C50 108.3(6) . . ?
C45 C44 C49 108.6(6) . . ?
C47 C44 C45 106.9(7) . . ?
C47 C44 C49 106.5(6) . . ?
C48 C44 C46 111.4(7) . . ?
C48 C44 C50 112.0(7) . . ?
C50 C44 C46 108.2(8) . . ?
F41 C45 C44 102.3(8) . . ?
F47 C45 F41 113.4(8) . . ?
F47 C45 C44 106.0(8) . . ?
F48 C45 F41 121.2(9) . . ?
F48 C45 F47 103.3(9) . . ?
F48 C45 C44 109.8(8) . . ?
F47 C46 F48 101.6(9) . . ?
F47 C46 F49 118.5(10) . . ?
F47 C46 C44 112.2(9) . . ?
F48 C46 C44 104.1(8) . . ?
F49 C46 F48 117.8(8) . . ?
F49 C46 C44 102.0(8) . . ?
F49 C47 C44 102.7(7) . . ?
F50 C47 F49 117.7(9) . . ?
F50 C47 F51 100.1(7) . . ?
F50 C47 C44 107.9(8) . . ?
F51 C47 F49 119.9(9) . . ?
F51 C47 C44 107.9(8) . . ?
F50 C48 F51 98.2(8) . . ?
F50 C48 F52 118.1(9) . . ?
F50 C48 C44 110.2(8) . . ?
F51 C48 F52 118.9(9) . . ?
F51 C48 C44 106.7(8) . . ?
F52 C48 C44 104.4(8) . . ?
F52 C49 F54 116.3(7) . . ?
F52 C49 C44 104.9(7) . . ?
F53 C49 F52 122.4(8) . . ?
F53 C49 F54 99.6(8) . . ?
F53 C49 C44 108.8(7) . . ?
F54 C49 C44 103.4(7) . . ?
F41 C50 F53 120.5(9) . . ?
F41 C50 C44 104.8(7) . . ?
F53 C50 C44 102.5(8) . . ?
F54 C50 F41 122.3(10) . . ?
F54 C50 F53 96.2(7) . . ?
F54 C50 C44 108.7(8) . . ?
F42 C51 F56 120.3(7) . . ?
F42 C51 F86 93.2(6) . . ?
F42 C51 F85 90.0(7) . . ?
F42 C51 C42 116.6(6) . . ?
F56 C51 F86 92.3(8) . . ?
F56 C51 C42 116.9(6) . . ?
F55 C51 F42 119.0(9) . . ?
F55 C51 F85 111.2(9) . . ?
F55 C51 C42 113.8(7) . . ?
F85 C51 C42 101.7(7) . . ?
C42 C51 F86 109.7(6) . . ?
C53 C52 C57 86.5(9) . . ?
C56 C52 C53 108.0(8) . . ?
C56 C52 C57 132.3(10) . . ?
C61 C52 C62 131.4(11) . . ?
C60 C52 C62 79.3(13) . . ?
C60 C52 C61 107.0(13) . . ?
O9 C52 C53 112.4(6) . . ?
O9 C52 C56 109.6(7) . . ?
O9 C52 C57 105.6(7) . . ?
O9 C52 C62 108.6(7) . . ?
O9 C52 C61 113.1(7) . . ?
O9 C52 C60 110.9(10) . . ?
O10 C54 C55 109.1(5) . . ?
O10 C54 C58 111.7(5) . . ?
O10 C54 C59 107.4(4) . . ?
C55 C54 C59 108.4(5) . . ?
C58 C54 C55 109.2(6) . . ?
C58 C54 C59 110.9(6) . . ?
F46 C55 F63 112.0(6) . . ?
F46 C55 F64 103.1(7) . . ?
F46 C55 C54 115.3(6) . . ?
F63 C55 F64 103.3(6) . . ?
F63 C55 C54 113.6(6) . . ?
F64 C55 C54 108.1(6) . . ?
F61 C58 F68 112.8(8) . . ?
F61 C58 F69 103.2(8) . . ?
F61 C58 C54 114.9(6) . . ?
F68 C58 F69 104.0(6) . . ?
F68 C58 C54 115.4(6) . . ?
F69 C58 C54 104.8(7) . . ?
F62 C59 F70 112.1(7) . . ?
F62 C59 F71 105.8(7) . . ?
F62 C59 C54 115.8(6) . . ?
F70 C59 F71 103.5(6) . . ?
F70 C59 C54 113.2(5) . . ?
F71 C59 C54 105.0(6) . . ?

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
Fe1 C1 C2 C3 -61.7(4) . . . . ?
Fe1 C1 C5 C4 60.4(4) . . . . ?
Fe1 C2 C3 C4 -60.3(4) . . . . ?
Fe1 C3 C4 C5 -61.1(4) . . . . ?
Fe1 C4 C5 C1 -61.1(4) . . . . ?
Fe1 C6 C7 C8 -61.8(4) . . . . ?
Fe1 C6 C10 C9 61.1(4) . . . . ?
Fe1 C6 C11 O1 -88.6(6) . . . . ?
Fe1 C6 C11 C12 91.7(6) . . . . ?
Fe1 C7 C8 C9 -59.3(4) . . . . ?
Fe1 C8 C9 C10 -59.6(4) . . . . ?
Fe1 C9 C10 C6 -60.1(3) . . . . ?
Fe2 C13 C14 C15 -60.4(5) . . . . ?
Fe2 C13 C17 C16 60.7(5) . . . . ?
Fe2 C14 C15 C16 -60.9(6) . . . . ?
Fe2 C15 C16 C17 -61.2(5) . . . . ?
Fe2 C16 C17 C13 -60.9(5) . . . . ?
Fe2 C18 C19 C20 -60.7(5) . . . . ?
Fe2 C18 C22 C21 60.3(5) . . . . ?
Fe2 C18 C23 O2 -97.3(7) . . . . ?
Fe2 C18 C23 C24 83.6(7) . . . . ?
Fe2 C19 C20 C21 -58.5(6) . . . . ?
Fe2 C20 C21 C22 -60.0(5) . . . . ?
Fe2 C21 C22 C18 -59.9(4) . . . . ?
Al1 O3 C26 C25 170.8(5) . . . . ?
Al1 O3 C26 C27 52.1(8) . . . . ?
Al1 O3 C26 C30 -69.0(8) . . . . ?
Al1 O4 C28 C29 -134.4(6) . . . . ?
Al1 O4 C28 C35 -15.1(9) . . . . ?
Al1 O4 C28 C36 105.7(7) . . . . ?
Al1 O5 C31 C32 146.3(5) . . . . ?
Al1 O5 C31 C37 26.4(8) . . . . ?
Al1 O5 C31 C38 -95.2(6) . . . . ?
Al1 O6 C33 C34 -64.7(8) . . . . ?
Al1 O6 C33 C39 57.9(8) . . . . ?
Al1 O6 C33 C40 175.8(5) . . . . ?
Al2 O7 C42 C41 156.5(6) . . . . ?
Al2 O7 C42 C43 -86.4(8) . . . . ?
Al2 O7 C42 C51 38.2(10) . . . . ?
Al2 O8 C44 C45 -136.1(7) . . . . ?
Al2 O8 C44 C46 -179.7(7) . . . . ?
Al2 O8 C44 C47 106.0(7) . . . . ?
Al2 O8 C44 C48 59.4(9) . . . . ?
Al2 O8 C44 C49 -13.2(9) . . . . ?
Al2 O8 C44 C50 -63.6(9) . . . . ?
Al2 O9 C52 C53 -43.8(10) . . . . ?
Al2 O9 C52 C56 76.3(10) . . . . ?
Al2 O9 C52 C57 -136.5(10) . . . . ?
Al2 O9 C52 C62 -165.8(11) . . . . ?
Al2 O9 C52 C61 -11.4(13) . . . . ?
Al2 O9 C52 C60 108.9(13) . . . . ?
Al2 O10 C54 C55 -93.3(8) . . . . ?
Al2 O10 C54 C58 27.5(10) . . . . ?
Al2 O10 C54 C59 149.4(6) . . . . ?
F1 C25 C26 O3 -165.6(5) . . . . ?
F1 C25 C26 C27 -46.3(7) . . . . ?
F1 C25 C26 C30 73.9(7) . . . . ?
F3 C25 C26 O3 74.7(6) . . . . ?
F3 C25 C26 C27 -166.0(5) . . . . ?
F3 C25 C26 C30 -45.8(7) . . . . ?
F4 C25 C26 O3 -44.1(7) . . . . ?
F4 C25 C26 C27 75.2(6) . . . . ?
F4 C25 C26 C30 -164.5(5) . . . . ?
F37 C41 C42 O7 159.3(10) . . . . ?
F37 C41 C42 C43 40.9(11) . . . . ?
F37 C41 C42 C51 -80.1(11) . . . . ?
F39 C41 C42 O7 40.0(9) . . . . ?
F39 C41 C42 C43 -78.4(9) . . . . ?
F39 C41 C42 C51 160.6(8) . . . . ?
F40 C41 C42 O7 -76.1(10) . . . . ?
F40 C41 C42 C43 165.5(10) . . . . ?
F40 C41 C42 C51 44.5(11) . . . . ?
C53 F60 F72 C57 -1.5(18) . . . . ?
F45 C53 F60 F72 -143.1(17) . . . . ?
F45 C53 C52 C56 -75.6(16) . . . . ?
F45 C53 C52 C57 150.8(16) . . . . ?
F45 C53 C52 O9 45.4(16) . . . . ?
F59 C53 F60 F72 104(2) . . . . ?
F59 C53 C52 C56 46(2) . . . . ?
F59 C53 C52 C57 -87(2) . . . . ?
F59 C53 C52 O9 167.4(19) . . . . ?
F60 C53 C52 C56 168.0(11) . . . . ?
F60 C53 C52 C57 34.5(12) . . . . ?
F60 C53 C52 O9 -70.9(11) . . . . ?
F65 C56 C52 C53 -75.9(16) . . . . ?
F65 C56 C52 C57 26(2) . . . . ?
F65 C56 C52 O9 161.3(13) . . . . ?
F57 C56 C52 C53 175.5(15) . . . . ?
F57 C56 C52 C57 -82.5(19) . . . . ?
F57 C56 C52 O9 52.8(18) . . . . ?
F66 C56 C52 C53 43.4(14) . . . . ?
F66 C56 C52 C57 145.3(13) . . . . ?
F66 C56 C52 O9 -79.4(12) . . . . ?
F72 C53 C52 C56 154.6(8) . . . . ?
F72 C53 C52 C57 21.1(8) . . . . ?
F72 C53 C52 O9 -84.3(6) . . . . ?
F72 C57 C52 C53 -29.0(11) . . . . ?
F72 C57 C52 C56 -140.2(11) . . . . ?
F72 C57 C52 O9 83.2(10) . . . . ?
F79 C57 F72 C53 146.6(16) . . . . ?
F79 C57 F72 F60 147.5(17) . . . . ?
F79 C57 C52 C53 -154(2) . . . . ?
F79 C57 C52 C56 95(2) . . . . ?
F79 C57 C52 O9 -41(2) . . . . ?
F67 C57 F72 C53 -95.6(13) . . . . ?
F67 C57 F72 F60 -94.6(17) . . . . ?
F67 C57 C52 C53 70.2(16) . . . . ?
F67 C57 C52 C56 -41(2) . . . . ?
F67 C57 C52 O9 -177.5(14) . . . . ?
C62 F81 F74 C60 -7(2) . . . . ?
C62 C60 F74 F81 4.6(13) . . . . ?
C62 C60 C52 C61 -130.3(11) . . . . ?
C62 C60 C52 O9 106.0(9) . . . . ?
F58 C62 F81 F74 -142.3(17) . . . . ?
F58 C62 F74 F81 50(2) . . . . ?
F58 C62 F74 C60 -137(2) . . . . ?
F58 C62 C52 C61 -98.5(18) . . . . ?
F58 C62 C52 C60 158.2(19) . . . . ?
F58 C62 C52 O9 49.5(18) . . . . ?
F80 C62 F81 F74 97.7(18) . . . . ?
F80 C62 F74 F81 -89(2) . . . . ?
F80 C62 F74 C60 84.0(16) . . . . ?
F80 C62 C52 C61 25(2) . . . . ?
F80 C62 C52 C60 -78.4(18) . . . . ?
F80 C62 C52 O9 173.0(14) . . . . ?
F81 C62 F74 C60 173(2) . . . . ?
F81 C62 C52 C61 139.5(15) . . . . ?
F81 C62 C52 C60 36.1(16) . . . . ?
F81 C62 C52 O9 -72.5(16) . . . . ?
F88 F85 C51 F42 100.6(7) . . . . ?
F88 F85 C51 F55 -138.0(9) . . . . ?
F88 F85 C51 C42 -16.5(8) . . . . ?
F85 F88 C43 F38 -88.7(8) . . . . ?
F85 F88 C43 F87 143.1(11) . . . . ?
F85 F88 C43 C42 25.5(8) . . . . ?
F82 C41 C42 O7 -161.5(10) . . . . ?
F82 C41 C42 C43 80.1(11) . . . . ?
F82 C41 C42 C51 -40.9(11) . . . . ?
F83 C41 C42 O7 81.9(12) . . . . ?
F83 C41 C42 C43 -36.5(13) . . . . ?
F83 C41 C42 C51 -157.5(12) . . . . ?
F84 C41 C42 O7 -46.2(11) . . . . ?
F84 C41 C42 C43 -164.6(10) . . . . ?
F84 C41 C42 C51 74.4(11) . . . . ?
F76 C61 C52 C62 -20(3) . . . . ?
F76 C61 C52 C60 71(2) . . . . ?
F76 C61 C52 O9 -166.5(16) . . . . ?
F77 C61 C52 C62 -133.8(15) . . . . ?
F77 C61 C52 C60 -43.1(15) . . . . ?
F77 C61 C52 O9 79.3(13) . . . . ?
F78 C61 C52 C62 106(2) . . . . ?
F78 C61 C52 C60 -163(2) . . . . ?
F78 C61 C52 O9 -40(2) . . . . ?
C60 C62 F81 F74 5.2(15) . . . . ?
C60 C62 F74 F81 -173(2) . . . . ?
C60 C62 C52 C61 103.4(16) . . . . ?
C60 C62 C52 O9 -108.6(11) . . . . ?
F73 C60 F74 C62 -85.4(18) . . . . ?
F73 C60 F74 F81 -81(2) . . . . ?
F73 C60 C52 C62 76.9(18) . . . . ?
F73 C60 C52 C61 -53(2) . . . . ?
F73 C60 C52 O9 -177.1(14) . . . . ?
F74 C62 C52 C61 128.5(13) . . . . ?
F74 C62 C52 C60 25.2(11) . . . . ?
F74 C62 C52 O9 -83.5(8) . . . . ?
F74 C60 C52 C62 -35.2(15) . . . . ?
F74 C60 C52 C61 -165.4(14) . . . . ?
F74 C60 C52 O9 70.8(16) . . . . ?
F75 C60 F74 C62 143.4(15) . . . . ?
F75 C60 F74 F81 148.0(16) . . . . ?
F75 C60 C52 C62 -145(2) . . . . ?
F75 C60 C52 C61 85(2) . . . . ?
F75 C60 C52 O9 -39(2) . . . . ?
O3 Al1 O4 C28 -163.9(7) . . . . ?
O3 Al1 O5 C31 -78.4(6) . . . . ?
O3 Al1 O6 C33 -37.5(6) . . . . ?
O3 C26 C27 F2 -46.3(6) . . . . ?
O3 C26 C27 F7 -167.1(5) . . . . ?
O3 C26 C27 F8 73.0(6) . . . . ?
O3 C26 C30 F6 -40.6(7) . . . . ?
O3 C26 C30 F15 -161.9(5) . . . . ?
O3 C26 C30 F16 78.2(6) . . . . ?
O4 Al1 O3 C26 41.5(6) . . . . ?
O4 Al1 O5 C31 161.7(6) . . . . ?
O4 Al1 O6 C33 81.3(6) . . . . ?
O4 C28 C29 F5 -164.5(5) . . . . ?
O4 C28 C29 F13 -43.8(7) . . . . ?
O4 C28 C29 F14 76.2(6) . . . . ?
O4 C28 C35 F11 79.0(6) . . . . ?
O4 C28 C35 F25 -161.4(5) . . . . ?
O4 C28 C35 F26 -40.4(7) . . . . ?
O4 C28 C36 F12 -165.2(5) . . . . ?
O4 C28 C36 F27 75.2(6) . . . . ?
O4 C28 C36 F28 -44.4(6) . . . . ?
O5 Al1 O3 C26 -79.0(6) . . . . ?
O5 Al1 O4 C28 -40.2(7) . . . . ?
O5 Al1 O6 C33 -159.6(6) . . . . ?
O5 C31 C32 F9 164.6(4) . . . . ?
O5 C31 C32 F19 -74.6(5) . . . . ?
O5 C31 C32 F20 44.2(5) . . . . ?
O5 C31 C37 F17 41.3(6) . . . . ?
O5 C31 C37 F29 163.0(4) . . . . ?
O5 C31 C37 F30 -77.2(5) . . . . ?
O5 C31 C38 F18 168.5(4) . . . . ?
O5 C31 C38 F31 47.5(6) . . . . ?
O5 C31 C38 F32 -71.3(5) . . . . ?
O6 Al1 O3 C26 163.7(6) . . . . ?
O6 Al1 O4 C28 77.5(7) . . . . ?
O6 Al1 O5 C31 39.7(6) . . . . ?
O6 C33 C34 F10 -73.1(7) . . . . ?
O6 C33 C34 F23 163.5(6) . . . . ?
O6 C33 C34 F24 46.1(8) . . . . ?
O6 C33 C39 F21 160.6(5) . . . . ?
O6 C33 C39 F33 39.3(7) . . . . ?
O6 C33 C39 F34 -80.1(6) . . . . ?
O6 C33 C40 F22 45.4(7) . . . . ?
O6 C33 C40 F35 162.9(5) . . . . ?
O6 C33 C40 F36 -77.3(6) . . . . ?
O7 Al2 O8 C44 -157.8(6) . . . . ?
O7 Al2 O9 C52 -47.9(8) . . . . ?
O7 Al2 O10 C54 -82.7(7) . . . . ?
O7 C42 C43 F38 178.9(6) . . . . ?
O7 C42 C43 F43 39.9(10) . . . . ?
O7 C42 C43 F44 -69.7(7) . . . . ?
O7 C42 C43 F87 -28.0(15) . . . . ?
O7 C42 C43 F88 85.8(7) . . . . ?
O7 C42 C51 F42 177.1(6) . . . . ?
O7 C42 C51 F56 -30.5(11) . . . . ?
O7 C42 C51 F86 72.9(7) . . . . ?
O7 C42 C51 F55 32.6(11) . . . . ?
O7 C42 C51 F85 -87.0(7) . . . . ?
O8 Al2 O7 C42 35.7(7) . . . . ?
O8 Al2 O9 C52 70.3(7) . . . . ?
O8 Al2 O10 C54 159.3(7) . . . . ?
O8 C44 C45 F41 77.4(7) . . . . ?
O8 C44 C45 F47 -41.7(9) . . . . ?
O8 C44 C45 F48 -152.7(7) . . . . ?
O8 C44 C46 F47 45.9(11) . . . . ?
O8 C44 C46 F48 155.0(6) . . . . ?
O8 C44 C46 F49 -82.0(7) . . . . ?
O8 C44 C47 F49 76.9(8) . . . . ?
O8 C44 C47 F50 -48.2(8) . . . . ?
O8 C44 C47 F51 -155.6(6) . . . . ?
O8 C44 C48 F50 44.7(9) . . . . ?
O8 C44 C48 F51 150.2(7) . . . . ?
O8 C44 C48 F52 -83.0(8) . . . . ?
O8 C44 C49 F52 76.9(7) . . . . ?
O8 C44 C49 F53 -150.5(6) . . . . ?
O8 C44 C49 F54 -45.4(8) . . . . ?
O8 C44 C50 F41 -80.5(8) . . . . ?
O8 C44 C50 F53 152.9(6) . . . . ?
O8 C44 C50 F54 51.8(9) . . . . ?
O9 Al2 O7 C42 158.0(7) . . . . ?
O9 Al2 O8 C44 83.5(7) . . . . ?
O9 Al2 O10 C54 35.9(7) . . . . ?
O10 Al2 O7 C42 -83.1(7) . . . . ?
O10 Al2 O8 C44 -36.4(7) . . . . ?
O10 Al2 O9 C52 -169.5(7) . . . . ?
O10 C54 C55 F46 38.5(9) . . . . ?
O10 C54 C55 F63 169.8(6) . . . . ?
O10 C54 C55 F64 -76.2(6) . . . . ?
O10 C54 C58 F61 31.4(10) . . . . ?
O10 C54 C58 F68 165.2(6) . . . . ?
O10 C54 C58 F69 -81.1(6) . . . . ?
O10 C54 C59 F62 38.0(9) . . . . ?
O10 C54 C59 F70 169.4(6) . . . . ?
O10 C54 C59 F71 -78.4(6) . . . . ?
C1 C2 C3 Fe1 61.9(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C1 C5 Fe1 -59.6(4) . . . . ?
C2 C1 C5 C4 0.8(7) . . . . ?
C2 C3 C4 Fe1 60.1(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 Fe1 61.2(4) . . . . ?
C3 C4 C5 C1 0.1(7) . . . . ?
C5 C1 C2 Fe1 60.2(5) . . . . ?
C5 C1 C2 C3 -1.5(7) . . . . ?
C6 C7 C8 Fe1 60.5(4) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C7 C6 C10 Fe1 -60.8(4) . . . . ?
C7 C6 C10 C9 0.2(6) . . . . ?
C7 C6 C11 O1 0.0(8) . . . . ?
C7 C6 C11 C12 -179.7(5) . . . . ?
C7 C8 C9 Fe1 58.5(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 Fe1 60.6(4) . . . . ?
C8 C9 C10 C6 0.5(6) . . . . ?
C10 C6 C7 Fe1 61.0(3) . . . . ?
C10 C6 C7 C8 -0.9(6) . . . . ?
C10 C6 C11 O1 -179.6(5) . . . . ?
C10 C6 C11 C12 0.7(8) . . . . ?
C11 C6 C7 Fe1 -118.7(5) . . . . ?
C11 C6 C7 C8 179.5(5) . . . . ?
C11 C6 C10 Fe1 118.8(5) . . . . ?
C11 C6 C10 C9 179.9(5) . . . . ?
C13 C14 C15 Fe2 61.0(5) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C14 C13 C17 Fe2 -60.7(5) . . . . ?
C14 C13 C17 C16 0.0(8) . . . . ?
C14 C15 C16 Fe2 61.0(6) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C15 C16 C17 Fe2 61.0(6) . . . . ?
C15 C16 C17 C13 0.1(9) . . . . ?
C17 C13 C14 Fe2 60.3(5) . . . . ?
C17 C13 C14 C15 -0.1(8) . . . . ?
C18 C19 C20 Fe2 58.9(4) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C19 C18 C22 Fe2 -61.4(4) . . . . ?
C19 C18 C22 C21 -1.1(7) . . . . ?
C19 C18 C23 O2 -8.9(9) . . . . ?
C19 C18 C23 C24 172.0(6) . . . . ?
C19 C20 C21 Fe2 58.9(6) . . . . ?
C19 C20 C21 C22 -1.1(10) . . . . ?
C20 C21 C22 Fe2 61.2(6) . . . . ?
C20 C21 C22 C18 1.3(9) . . . . ?
C22 C18 C19 Fe2 61.1(4) . . . . ?
C22 C18 C19 C20 0.5(7) . . . . ?
C22 C18 C23 O2 170.9(7) . . . . ?
C22 C18 C23 C24 -8.2(9) . . . . ?
C23 C18 C19 Fe2 -119.1(5) . . . . ?
C23 C18 C19 C20 -179.8(6) . . . . ?
C23 C18 C22 Fe2 118.8(6) . . . . ?
C23 C18 C22 C21 179.1(6) . . . . ?
C25 C26 C27 F2 -164.5(5) . . . . ?
C25 C26 C27 F7 74.7(6) . . . . ?
C25 C26 C27 F8 -45.2(6) . . . . ?
C25 C26 C30 F6 78.5(6) . . . . ?
C25 C26 C30 F15 -42.7(7) . . . . ?
C25 C26 C30 F16 -162.7(5) . . . . ?
C27 C26 C30 F6 -161.8(5) . . . . ?
C27 C26 C30 F15 77.0(7) . . . . ?
C27 C26 C30 F16 -43.0(6) . . . . ?
C29 C28 C35 F11 -162.4(5) . . . . ?
C29 C28 C35 F25 -42.9(7) . . . . ?
C29 C28 C35 F26 78.1(6) . . . . ?
C29 C28 C36 F12 76.5(6) . . . . ?
C29 C28 C36 F27 -43.1(7) . . . . ?
C29 C28 C36 F28 -162.6(4) . . . . ?
C30 C26 C27 F2 75.2(6) . . . . ?
C30 C26 C27 F7 -45.6(7) . . . . ?
C30 C26 C27 F8 -165.6(4) . . . . ?
C32 C31 C37 F17 -77.7(5) . . . . ?
C32 C31 C37 F29 43.9(6) . . . . ?
C32 C31 C37 F30 163.7(4) . . . . ?
C32 C31 C38 F18 -73.9(6) . . . . ?
C32 C31 C38 F31 165.1(5) . . . . ?
C32 C31 C38 F32 46.4(5) . . . . ?
C34 C33 C39 F21 -76.0(7) . . . . ?
C34 C33 C39 F33 162.7(6) . . . . ?
C34 C33 C39 F34 43.3(7) . . . . ?
C34 C33 C40 F22 -75.1(7) . . . . ?
C34 C33 C40 F35 42.3(8) . . . . ?
C34 C33 C40 F36 162.1(5) . . . . ?
C35 C28 C29 F5 74.8(7) . . . . ?
C35 C28 C29 F13 -164.5(5) . . . . ?
C35 C28 C29 F14 -44.5(6) . . . . ?
C35 C28 C36 F12 -43.3(7) . . . . ?
C35 C28 C36 F27 -162.9(5) . . . . ?
C35 C28 C36 F28 77.6(6) . . . . ?
C36 C28 C29 F5 -45.2(7) . . . . ?
C36 C28 C29 F13 75.5(6) . . . . ?
C36 C28 C29 F14 -164.5(5) . . . . ?
C36 C28 C35 F11 -41.8(6) . . . . ?
C36 C28 C35 F25 77.8(7) . . . . ?
C36 C28 C35 F26 -161.2(5) . . . . ?
C37 C31 C32 F9 -74.0(5) . . . . ?
C37 C31 C32 F19 46.8(5) . . . . ?
C37 C31 C32 F20 165.7(4) . . . . ?
C37 C31 C38 F18 45.6(6) . . . . ?
C37 C31 C38 F31 -75.4(5) . . . . ?
C37 C31 C38 F32 165.9(4) . . . . ?
C38 C31 C32 F9 45.7(6) . . . . ?
C38 C31 C32 F19 166.5(4) . . . . ?
C38 C31 C32 F20 -74.7(5) . . . . ?
C38 C31 C37 F17 163.0(4) . . . . ?
C38 C31 C37 F29 -75.4(5) . . . . ?
C38 C31 C37 F30 44.4(5) . . . . ?
C39 C33 C34 F10 163.4(5) . . . . ?
C39 C33 C34 F23 40.0(9) . . . . ?
C39 C33 C34 F24 -77.4(7) . . . . ?
C39 C33 C40 F22 165.4(6) . . . . ?
C39 C33 C40 F35 -77.2(7) . . . . ?
C39 C33 C40 F36 42.6(6) . . . . ?
C40 C33 C34 F10 45.0(7) . . . . ?
C40 C33 C34 F23 -78.4(8) . . . . ?
C40 C33 C34 F24 164.2(6) . . . . ?
C40 C33 C39 F21 43.2(8) . . . . ?
C40 C33 C39 F33 -78.0(7) . . . . ?
C40 C33 C39 F34 162.5(5) . . . . ?
C41 C42 C43 F38 -64.3(8) . . . . ?
C41 C42 C43 F43 156.7(8) . . . . ?
C41 C42 C43 F44 47.1(8) . . . . ?
C41 C42 C43 F87 88.8(14) . . . . ?
C41 C42 C43 F88 -157.5(6) . . . . ?
C41 C42 C51 F42 59.2(9) . . . . ?
C41 C42 C51 F56 -148.3(9) . . . . ?
C41 C42 C51 F86 -45.0(7) . . . . ?
C41 C42 C51 F55 -85.2(10) . . . . ?
C41 C42 C51 F85 155.1(6) . . . . ?
C43 F88 F85 C51 -6.5(10) . . . . ?
C43 C42 C51 F42 -59.4(9) . . . . ?
C43 C42 C51 F56 93.1(10) . . . . ?
C43 C42 C51 F86 -163.6(6) . . . . ?
C43 C42 C51 F55 156.1(10) . . . . ?
C43 C42 C51 F85 36.5(7) . . . . ?
C45 C44 C47 F49 -43.6(9) . . . . ?
C45 C44 C47 F50 -168.7(7) . . . . ?
C45 C44 C47 F51 84.0(9) . . . . ?
C45 C44 C49 F52 -158.9(7) . . . . ?
C45 C44 C49 F53 -26.4(10) . . . . ?
C45 C44 C49 F54 78.8(8) . . . . ?
C46 C44 C48 F50 -73.1(10) . . . . ?
C46 C44 C48 F51 32.4(11) . . . . ?
C46 C44 C48 F52 159.2(8) . . . . ?
C46 C44 C50 F41 34.2(9) . . . . ?
C46 C44 C50 F53 -92.4(8) . . . . ?
C46 C44 C50 F54 166.5(8) . . . . ?
C47 C44 C45 F41 -162.9(7) . . . . ?
C47 C44 C45 F47 78.0(9) . . . . ?
C47 C44 C45 F48 -33.0(10) . . . . ?
C47 C44 C49 F52 -44.1(8) . . . . ?
C47 C44 C49 F53 88.4(9) . . . . ?
C47 C44 C49 F54 -166.4(7) . . . . ?
C48 C44 C46 F47 166.3(9) . . . . ?
C48 C44 C46 F48 -84.7(10) . . . . ?
C48 C44 C46 F49 38.4(10) . . . . ?
C48 C44 C50 F41 157.4(7) . . . . ?
C48 C44 C50 F53 30.8(10) . . . . ?
C48 C44 C50 F54 -70.3(10) . . . . ?
C49 C44 C45 F41 -48.4(9) . . . . ?
C49 C44 C45 F47 -167.5(7) . . . . ?
C49 C44 C45 F48 81.5(9) . . . . ?
C49 C44 C47 F49 -159.5(7) . . . . ?
C49 C44 C47 F50 75.4(9) . . . . ?
C49 C44 C47 F51 -32.0(9) . . . . ?
C50 C44 C46 F47 -70.2(11) . . . . ?
C50 C44 C46 F48 38.9(10) . . . . ?
C50 C44 C46 F49 161.9(7) . . . . ?
C50 C44 C48 F50 165.5(8) . . . . ?
C50 C44 C48 F51 -89.0(9) . . . . ?
C50 C44 C48 F52 37.8(10) . . . . ?
C51 C42 C43 F38 54.4(9) . . . . ?
C51 C42 C43 F43 -84.6(9) . . . . ?
C51 C42 C43 F44 165.8(6) . . . . ?
C51 C42 C43 F87 -152.5(14) . . . . ?
C51 C42 C43 F88 -38.8(8) . . . . ?
C52 C53 F60 F72 -24.7(15) . . . . ?
C52 C57 F72 C53 23.8(8) . . . . ?
C52 C57 F72 F60 24.8(17) . . . . ?
C52 C62 F81 F74 -23(2) . . . . ?
C52 C62 F74 F81 159.3(19) . . . . ?
C52 C62 F74 C60 -27.8(10) . . . . ?
C52 C60 F74 C62 29.8(12) . . . . ?
C52 C60 F74 F81 34(2) . . . . ?
C55 C54 C58 F61 152.2(8) . . . . ?
C55 C54 C58 F68 -74.0(9) . . . . ?
C55 C54 C58 F69 39.7(6) . . . . ?
C55 C54 C59 F62 -79.8(8) . . . . ?
C55 C54 C59 F70 51.7(8) . . . . ?
C55 C54 C59 F71 163.9(6) . . . . ?
C58 C54 C55 F46 -83.9(8) . . . . ?
C58 C54 C55 F63 47.4(8) . . . . ?
C58 C54 C55 F64 161.4(5) . . . . ?
C58 C54 C59 F62 160.3(7) . . . . ?
C58 C54 C59 F70 -68.2(8) . . . . ?
C58 C54 C59 F71 44.0(7) . . . . ?
C59 C54 C55 F46 155.2(7) . . . . ?
C59 C54 C55 F63 -73.5(8) . . . . ?
C59 C54 C55 F64 40.5(6) . . . . ?
C59 C54 C58 F61 -88.4(9) . . . . ?
C59 C54 C58 F68 45.4(9) . . . . ?
C59 C54 C58 F69 159.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_cu_20231012ca760_0m_a 
;
PROBLEM: Hirshfeld Test Diff for    F10      --C34      .       12.8 s.u.  
RESPONSE: non coordinated disordered cation
;
_vrf_PLAT241_cu_20231012ca760_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        F51 Check 
RESPONSE: non coordinated disordered cation
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20231003ca754_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303943'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H42 B2 Mo N11, Al C16 F36 O4, C7 H8, C3 H3'
_chemical_formula_sum            'C68 H53 Al B2 F36 Mo N11 O4'
_chemical_formula_weight         1916.75
_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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   14.9038(3)
_cell_length_b                   17.3373(4)
_cell_length_c                   17.7556(4)
_cell_angle_alpha                61.8960(10)
_cell_angle_beta                 75.4150(10)
_cell_angle_gamma                80.140(2)
_cell_volume                     3909.10(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.51
_cell_measurement_theta_min      4.09
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0612 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62597
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.528
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13672
_reflns_number_total             14789
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         14789
_refine_ls_number_restraints     1258
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.060
_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)+(0.1255P)²+6.6645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C50 = F50-C74 = F54-C76 = F53-C76 = C76-C45 = C77-F5 = C73-C50 = C48-F55 =
  C48-C47
 1.6 with sigma of 0.02
 F56-F57 = F13-F14
 1.8 with sigma of 0.02
 C48-C47
 1.7 with sigma of 0.02
 F13-C48
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C66, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C70 \\sim F37 \\sim F38 \\sim F39 \\sim C53 \\sim F10 \\sim F22 \\sim F23:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C58 \\sim F21 \\sim F32 \\sim F33 \\sim C71 \\sim F40 \\sim F41 \\sim F42:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C51 \\sim F9 \\sim F18 \\sim F19 \\sim C72 \\sim F43 \\sim F44 \\sim F45:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C56 \\sim F17 \\sim F28 \\sim F29 \\sim C73 \\sim F46 \\sim F47 \\sim F48:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim F6 \\sim F15 \\sim F16 \\sim C74 \\sim F49 \\sim F50 \\sim F51:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C44 \\sim F1 \\sim F2 \\sim F3 \\sim F52 \\sim F53 \\sim F54 \\sim C76: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C48 \\sim F55 \\sim F56 \\sim F57 \\sim F5 \\sim F13 \\sim F14 \\sim C77:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C46 \\sim F4 \\sim F7 \\sim F8 \\sim C78 \\sim F58 \\sim F59 \\sim F60: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C66 \\sim C67 \\sim C68: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C70) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F39)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(F40) \\sim Ueq,
Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq,
Uanis(F45) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(F46) \\sim Ueq,
Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(F49) \\sim Ueq, Uanis(F50) \\sim Ueq,
Uanis(F51) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F52) \\sim Ueq, Uanis(F53) \\sim Ueq,
Uanis(F54) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(F55) \\sim Ueq, Uanis(F56) \\sim Ueq, Uanis(F57)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(F58) \\sim Ueq,
Uanis(F59) \\sim Ueq, Uanis(F60) \\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C70)=Sof(F37)=Sof(F38)=Sof(F39)=1-FVAR(1)
 Sof(C53)=Sof(F10)=Sof(F22)=Sof(F23)=FVAR(1)
 Sof(C71)=Sof(F40)=Sof(F41)=Sof(F42)=1-FVAR(2)
 Sof(C58)=Sof(F21)=Sof(F32)=Sof(F33)=FVAR(2)
 Sof(C51)=Sof(F9)=Sof(F18)=Sof(F19)=1-FVAR(3)
 Sof(C72)=Sof(F43)=Sof(F44)=Sof(F45)=FVAR(3)
 Sof(C73)=Sof(F46)=Sof(F47)=Sof(F48)=1-FVAR(4)
 Sof(C56)=Sof(F17)=Sof(F28)=Sof(F29)=FVAR(4)
 Sof(C74)=Sof(F49)=Sof(F50)=Sof(F51)=1-FVAR(5)
 Sof(C49)=Sof(F6)=Sof(F15)=Sof(F16)=FVAR(5)
 Sof(C76)=Sof(F52)=Sof(F53)=Sof(F54)=1-FVAR(6)
 Sof(C44)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(6)
 Sof(C77)=Sof(F56)=Sof(F57)=Sof(F5)=1-FVAR(7)
 Sof(C48)=Sof(F55)=Sof(F13)=Sof(F14)=FVAR(7)
 Sof(C78)=Sof(F58)=Sof(F59)=Sof(F60)=1-FVAR(8)
 Sof(C46)=Sof(F4)=Sof(F7)=Sof(F8)=FVAR(8)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C16(H16), C17(H17), C12(H12), C13(H13), C14(H14), C19(H19), C21(H21),
  C23(H23), C27(H27), C29(H29), C31(H31), C38(H38), C39(H39), C40(H40),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.26985(2) 0.56315(2) 0.66986(2) 0.03135(11) Uani 1 1 d . . . . .
Al1 Al 0.29134(8) 0.25230(7) 0.20874(7) 0.0360(2) Uani 1 1 d . . . . .
C44 C 0.2661(16) 0.0330(11) 0.4389(11) 0.130(5) Uani 0.685(10) 1 d . U P A 1
F1 F 0.2062(13) 0.0633(9) 0.4917(6) 0.198(6) Uani 0.685(10) 1 d . U P A 1
F2 F 0.3493(10) 0.0436(7) 0.4332(6) 0.157(4) Uani 0.685(10) 1 d . U P A 1
F3 F 0.2520(9) -0.0548(5) 0.4800(6) 0.167(5) Uani 0.685(10) 1 d . U P A 1
C46 C 0.147(2) 0.091(2) 0.3814(19) 0.136(9) Uani 0.577(19) 1 d . U P A 1
F4 F 0.1006(8) 0.0425(11) 0.4522(7) 0.163(7) Uani 0.577(19) 1 d . U P A 1
F7 F 0.1132(12) 0.1736(9) 0.3607(12) 0.154(6) Uani 0.577(19) 1 d . U P A 1
F8 F 0.1046(9) 0.0858(10) 0.3170(11) 0.121(4) Uani 0.577(19) 1 d . U P A 1
F11 F 0.0272(4) 0.3726(5) 0.0372(5) 0.177(3) Uani 1 1 d . . . . .
C48 C 0.2370(10) 0.3896(10) 0.0001(8) 0.120(5) Uani 0.591(9) 1 d D U P B 1
F55 F 0.1836(11) 0.4095(11) -0.0706(7) 0.164(6) Uani 0.591(9) 1 d D U P B 1
F13 F 0.2659(6) 0.4301(5) 0.0356(7) 0.131(4) Uani 0.591(9) 1 d D U P B 1
F14 F 0.3104(8) 0.3741(10) -0.0192(7) 0.162(4) Uani 0.591(9) 1 d D U P B 1
C49 C 0.2741(13) 0.0135(12) 0.3063(13) 0.082(4) Uani 0.597(13) 1 d . U P A 1
F6 F 0.2306(6) -0.0520(5) 0.3310(9) 0.118(4) Uani 0.597(13) 1 d . U P A 1
F15 F 0.2787(7) 0.0628(7) 0.2196(6) 0.104(3) Uani 0.597(13) 1 d . U P A 1
F16 F 0.3639(5) -0.0109(5) 0.3123(6) 0.085(2) Uani 0.597(13) 1 d . U P A 1
C51 C 0.3247(8) 0.4427(8) 0.2701(9) 0.086(3) Uani 0.595(7) 1 d . U P C 2
F9 F 0.3431(8) 0.4880(8) 0.1804(8) 0.118(5) Uani 0.595(7) 1 d . U P C 2
F18 F 0.2903(6) 0.4905(5) 0.3120(6) 0.119(3) Uani 0.595(7) 1 d . U P C 2
F19 F 0.3986(5) 0.4045(5) 0.3054(7) 0.118(3) Uani 0.595(7) 1 d . U P C 2
F20 F 0.4940(7) 0.2138(7) 0.2708(6) 0.220(5) Uani 1 1 d . . . . .
C53 C 0.5302(11) 0.1963(9) 0.0769(8) 0.071(3) Uani 0.539(12) 1 d . U P D 1
F10 F 0.4927(10) 0.1239(7) 0.1031(8) 0.117(4) Uani 0.539(12) 1 d . U P D 1
F22 F 0.6226(6) 0.1755(7) 0.0716(6) 0.108(4) Uani 0.539(12) 1 d . U P D 1
F23 F 0.5180(9) 0.2511(10) -0.0036(6) 0.125(5) Uani 0.539(12) 1 d . U P D 1
F24 F 0.0971(6) 0.4343(4) 0.0912(6) 0.170(3) Uani 1 1 d . . . . .
F25 F 0.0310(4) 0.3119(6) 0.1704(5) 0.175(3) Uani 1 1 d . . . . .
C55 C 0.1415(10) 0.2299(8) 0.0657(7) 0.127(4) Uani 1 1 d . . . E 1
C69 C 0.2662(8) 0.3104(7) 0.3886(7) 0.118(4) Uani 1 1 d D . . F 1
F34 F 0.3438(6) 0.2565(6) 0.3863(6) 0.205(4) Uani 1 1 d . . . F 1
F35 F 0.2567(7) 0.3425(5) 0.4325(5) 0.179(3) Uani 1 1 d . . . F 1
F36 F 0.1894(6) 0.2571(7) 0.4247(4) 0.184(3) Uani 1 1 d . . . F 1
F26 F 0.2270(9) 0.1856(6) 0.0607(7) 0.239(5) Uani 1 1 d . U . E 1
F12 F 0.0716(5) 0.1941(5) 0.1283(6) 0.165(3) Uani 1 1 d . . . E 1
F27 F 0.1160(11) 0.2585(9) -0.0049(7) 0.272(6) Uani 1 1 d . . . E 1
C56 C 0.1614(13) 0.4067(14) 0.2825(14) 0.050(4) Uani 0.407(14) 1 d . U P C 1
F17 F 0.1504(12) 0.4654(12) 0.1924(13) 0.105(5) Uani 0.407(14) 1 d . U P C 1
F28 F 0.1161(5) 0.4297(7) 0.3474(7) 0.074(3) Uani 0.407(14) 1 d . U P C 1
F29 F 0.1124(5) 0.3512(6) 0.2821(6) 0.060(3) Uani 0.407(14) 1 d . U P C 1
F30 F 0.6214(4) 0.1836(6) 0.1964(6) 0.231(5) Uani 1 1 d . . . . .
F31 F 0.5136(4) 0.1030(4) 0.2465(3) 0.1227(17) Uani 1 1 d . . . . .
C78 C 0.1239(17) 0.0890(15) 0.3580(17) 0.078(5) Uani 0.423(19) 1 d . U P A 2
F58 F 0.0775(11) 0.1493(12) 0.3620(14) 0.117(5) Uani 0.423(19) 1 d . U P A 2
F59 F 0.0838(9) 0.0071(7) 0.4095(12) 0.122(6) Uani 0.423(19) 1 d . U P A 2
F60 F 0.1052(12) 0.0998(9) 0.2711(13) 0.099(5) Uani 0.423(19) 1 d . U P A 2
C58 C 0.5416(10) 0.3237(10) 0.0529(11) 0.089(4) Uani 0.590(12) 1 d . U P D 1
F21 F 0.5768(13) 0.3574(10) 0.0930(10) 0.141(5) Uani 0.590(12) 1 d . U P D 1
F32 F 0.4954(6) 0.3818(5) -0.0006(6) 0.093(3) Uani 0.590(12) 1 d . U P D 1
F33 F 0.6213(6) 0.3011(8) 0.0060(7) 0.143(5) Uani 0.590(12) 1 d . U P D 1
C77 C 0.2419(15) 0.3508(12) -0.0140(15) 0.101(5) Uani 0.409(9) 1 d D U P B 2
F56 F 0.2009(12) 0.3116(14) -0.0572(11) 0.158(6) Uani 0.409(9) 1 d D U P B 2
F57 F 0.3029(8) 0.3099(9) -0.0287(7) 0.107(4) Uani 0.409(9) 1 d D U P B 2
F5 F 0.1924(13) 0.4494(8) -0.0518(8) 0.119(5) Uani 0.409(9) 1 d D U P B 2
C76 C 0.282(2) 0.0971(19) 0.4162(18) 0.147(10) Uani 0.315(10) 1 d D U P A 2
F52 F 0.3562(16) 0.1160(15) 0.4122(14) 0.141(7) Uani 0.315(10) 1 d . U P A 2
F53 F 0.2083(15) 0.1556(12) 0.4476(10) 0.130(7) Uani 0.315(10) 1 d D U P A 2
F54 F 0.275(2) 0.009(2) 0.5023(16) 0.170(9) Uani 0.315(10) 1 d D U P A 2
C74 C 0.286(2) 0.0068(18) 0.3391(19) 0.109(8) Uani 0.403(13) 1 d D U P A 2
F49 F 0.2581(15) 0.0070(16) 0.2764(17) 0.133(7) Uani 0.403(13) 1 d . U P A 2
F50 F 0.2283(12) -0.0671(7) 0.4140(15) 0.145(7) Uani 0.403(13) 1 d D U P A 2
F51 F 0.3646(15) -0.0152(10) 0.3671(17) 0.158(8) Uani 0.403(13) 1 d . U P A 2
C73 C 0.1702(11) 0.4346(11) 0.2775(13) 0.081(5) Uani 0.593(14) 1 d D U P C 2
F46 F 0.1089(5) 0.3773(6) 0.3222(7) 0.108(5) Uani 0.593(14) 1 d . U P C 2
F47 F 0.1604(8) 0.4902(6) 0.2109(7) 0.075(2) Uani 0.593(14) 1 d . U P C 2
F48 F 0.1690(11) 0.4827(7) 0.3161(9) 0.177(6) Uani 0.593(14) 1 d . U P C 2
C72 C 0.341(2) 0.4520(18) 0.195(2) 0.094(7) Uani 0.405(7) 1 d . U P C 1
F43 F 0.4253(5) 0.4258(7) 0.1941(9) 0.103(4) Uani 0.405(7) 1 d . U P C 1
F44 F 0.3193(10) 0.5368(9) 0.1825(12) 0.127(5) Uani 0.405(7) 1 d . U P C 1
F45 F 0.3248(7) 0.4659(6) 0.1130(6) 0.091(3) Uani 0.405(7) 1 d . U P C 1
C71 C 0.5254(15) 0.3307(13) 0.0999(17) 0.084(5) Uani 0.410(12) 1 d . U P D 2
F40 F 0.5101(9) 0.3567(10) 0.1645(13) 0.135(6) Uani 0.410(12) 1 d . U P D 2
F41 F 0.4736(11) 0.3869(9) 0.0540(16) 0.137(6) Uani 0.410(12) 1 d . U P D 2
F42 F 0.6122(11) 0.3369(12) 0.0610(15) 0.118(6) Uani 0.410(12) 1 d . U P D 2
C70 C 0.4842(13) 0.1847(11) 0.0710(11) 0.073(4) Uani 0.461(12) 1 d . U P D 2
F37 F 0.4629(12) 0.2330(8) -0.0030(7) 0.102(4) Uani 0.461(12) 1 d . U P D 2
F38 F 0.5612(10) 0.1375(8) 0.0656(7) 0.113(4) Uani 0.461(12) 1 d . U P D 2
F39 F 0.4149(8) 0.1320(5) 0.1192(6) 0.083(3) Uani 0.461(12) 1 d . U P D 2
O1 O 0.2748(4) 0.1529(2) 0.2974(3) 0.0926(15) Uani 1 1 d . . . . .
O2 O 0.2106(3) 0.2747(3) 0.1477(2) 0.0818(13) Uani 1 1 d . . . . .
O4 O 0.4011(2) 0.2546(4) 0.1489(3) 0.0863(14) Uani 1 1 d . . . . .
N1 N 0.31999(18) 0.51697(18) 0.57160(17) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.3649(2) 0.4646(2) 0.74123(18) 0.0337(6) Uani 1 1 d . . . . .
N3 N 0.3733(2) 0.38218(19) 0.74734(17) 0.0333(6) Uani 1 1 d . . . . .
N4 N 0.1768(2) 0.4638(2) 0.7278(2) 0.0373(6) Uani 1 1 d . . . . .
N5 N 0.2078(2) 0.3827(2) 0.73360(19) 0.0368(6) Uani 1 1 d . . . . .
N8 N 0.3679(2) 0.6633(2) 0.59113(19) 0.0326(6) Uani 1 1 d . . . . .
N9 N 0.3726(2) 0.71273(19) 0.50320(18) 0.0317(6) Uani 1 1 d . . . . .
N6 N 0.1796(2) 0.6549(2) 0.5894(2) 0.0356(6) Uani 1 1 d . . . . .
N7 N 0.2102(2) 0.6978(2) 0.50139(19) 0.0338(6) Uani 1 1 d . . . . .
N10 N 0.2324(2) 0.6051(2) 0.7565(2) 0.0401(7) Uani 1 1 d . . . . .
N11 N 0.1940(3) 0.6656(3) 0.8589(2) 0.0514(9) Uani 1 1 d . . . . .
C1 C 0.3445(2) 0.4297(2) 0.5970(2) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.4024(2) 0.4050(2) 0.5363(2) 0.0329(7) Uani 1 1 d . . . . .
H2 H 0.422864 0.346505 0.553194 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4299(2) 0.4666(2) 0.4510(2) 0.0330(7) Uani 1 1 d . . . . .
H3 H 0.469531 0.449820 0.410836 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3979(2) 0.5529(2) 0.4260(2) 0.0309(7) Uani 1 1 d . . . . .
H4 H 0.412829 0.593942 0.367943 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3432(2) 0.5791(2) 0.4874(2) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.4305(3) 0.4683(3) 0.7790(2) 0.0400(8) Uani 1 1 d . . . . .
H6 H 0.439214 0.516586 0.785414 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4832(3) 0.3901(3) 0.8068(2) 0.0445(9) Uani 1 1 d . . . . .
H7 H 0.533571 0.375797 0.833982 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4449(3) 0.3377(3) 0.7856(2) 0.0402(8) Uani 1 1 d . . . . .
H8 H 0.465692 0.280439 0.796298 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0847(3) 0.4613(3) 0.7618(3) 0.0503(10) Uani 1 1 d . . . . .
H9 H 0.046250 0.508108 0.765650 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0569(3) 0.3794(4) 0.7897(3) 0.0594(12) Uani 1 1 d . . . . .
H10 H -0.002657 0.359946 0.815948 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1342(3) 0.3323(3) 0.7711(3) 0.0507(10) Uani 1 1 d . . . . .
H11 H 0.136211 0.273961 0.782589 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4167(3) 0.7025(3) 0.6157(3) 0.0392(8) Uani 1 1 d . . . . .
H15 H 0.424434 0.682629 0.672423 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4535(3) 0.7754(3) 0.5461(3) 0.0486(10) Uani 1 1 d . . . . .
H16 H 0.490888 0.813488 0.545625 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4233(3) 0.7805(3) 0.4763(3) 0.0452(9) Uani 1 1 d . . . . .
H17 H 0.436267 0.824447 0.419392 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0945(3) 0.6897(3) 0.6078(3) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.058126 0.672717 0.663339 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0690(3) 0.7541(3) 0.5325(3) 0.0546(11) Uani 1 1 d . . . . .
H13 H 0.013188 0.787857 0.527129 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1430(3) 0.7584(3) 0.4669(3) 0.0446(9) Uani 1 1 d . . . . .
H14 H 0.146377 0.796759 0.408156 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3209(3) 0.2566(2) 0.7269(2) 0.0387(8) Uani 1 1 d . . . . .
C19 C 0.3144(3) 0.1972(3) 0.8154(3) 0.0465(9) Uani 1 1 d . . . . .
H19 H 0.310500 0.218788 0.855211 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3134(3) 0.1073(3) 0.8459(3) 0.0507(10) Uani 1 1 d . . . . .
C21 C 0.3207(3) 0.0745(3) 0.7868(3) 0.0523(10) Uani 1 1 d . . . . .
H21 H 0.322001 0.014325 0.806523 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3259(3) 0.1298(3) 0.6989(3) 0.0502(10) Uani 1 1 d . . . . .
C23 C 0.3233(3) 0.2205(3) 0.6708(3) 0.0431(8) Uani 1 1 d . . . . .
H23 H 0.323114 0.258050 0.612377 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3044(5) 0.0462(4) 0.9422(3) 0.0730(16) Uani 1 1 d . . . . .
H24A H 0.365138 0.028488 0.956266 0.109 Uiso 1 1 calc R U . . .
H24B H 0.273586 -0.004529 0.956236 0.109 Uiso 1 1 calc R U . . .
H24C H 0.268935 0.075922 0.975094 0.109 Uiso 1 1 calc R U . . .
C25 C 0.3333(5) 0.0933(4) 0.6357(4) 0.0719(15) Uani 1 1 d . . . . .
H25A H 0.315944 0.138620 0.582902 0.108 Uiso 1 1 calc R U . . .
H25B H 0.292618 0.046331 0.660813 0.108 Uiso 1 1 calc R U . . .
H25C H 0.396156 0.071679 0.622979 0.108 Uiso 1 1 calc R U . . .
C26 C 0.3229(3) 0.7360(2) 0.3542(2) 0.0337(7) Uani 1 1 d . . . . .
C27 C 0.2636(3) 0.7099(3) 0.3210(3) 0.0443(9) Uani 1 1 d . . . . .
H27 H 0.223555 0.666012 0.359816 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2626(3) 0.7470(3) 0.2329(3) 0.0507(10) Uani 1 1 d . . . . .
C29 C 0.3216(3) 0.8126(3) 0.1754(3) 0.0503(10) Uani 1 1 d . . . . .
H29 H 0.321183 0.838074 0.116218 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3814(3) 0.8413(3) 0.2039(3) 0.0468(9) Uani 1 1 d . . . . .
C31 C 0.3817(3) 0.8014(3) 0.2935(2) 0.0403(8) Uani 1 1 d . . . . .
H31 H 0.422912 0.819379 0.312824 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4438(4) 0.9138(4) 0.1410(3) 0.0718(15) Uani 1 1 d . . . . .
H32A H 0.470417 0.905614 0.089869 0.108 Uiso 1 1 calc R U . . .
H32B H 0.492565 0.913181 0.167816 0.108 Uiso 1 1 calc R U . . .
H32C H 0.408470 0.969024 0.124972 0.108 Uiso 1 1 calc R U . . .
C33 C 0.1972(5) 0.7165(4) 0.2015(4) 0.0788(18) Uani 1 1 d . . . . .
H33A H 0.157969 0.765318 0.169942 0.118 Uiso 1 1 calc R U . . .
H33B H 0.159618 0.672940 0.250503 0.118 Uiso 1 1 calc R U . . .
H33C H 0.232438 0.691666 0.163900 0.118 Uiso 1 1 calc R U . . .
C34 C 0.2121(3) 0.6416(3) 0.8027(2) 0.0446(9) Uani 1 1 d . . . . .
C36 C 0.1714(3) 0.7445(3) 0.8638(3) 0.0467(9) Uani 1 1 d . . . . .
C37 C 0.1567(3) 0.7387(3) 0.9477(3) 0.0512(10) Uani 1 1 d . . . . .
C38 C 0.1359(5) 0.8156(4) 0.9551(4) 0.0739(15) Uani 1 1 d . . . . .
H38 H 0.125133 0.813852 1.009808 0.089 Uiso 1 1 calc R U . . .
C39 C 0.1309(6) 0.8939(5) 0.8841(5) 0.0881(19) Uani 1 1 d . . . . .
H39 H 0.118491 0.945194 0.890427 0.106 Uiso 1 1 calc R U . . .
C40 C 0.1444(5) 0.8982(4) 0.8014(4) 0.0763(16) Uani 1 1 d . . . . .
H40 H 0.139289 0.952370 0.753656 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1646(3) 0.8249(3) 0.7894(3) 0.0575(11) Uani 1 1 d . . . . .
C42 C 0.1624(4) 0.6521(4) 1.0248(3) 0.0606(12) Uani 1 1 d . . . . .
H42A H 0.219709 0.620553 1.013957 0.091 Uiso 1 1 calc R U . . .
H42B H 0.111162 0.619132 1.035225 0.091 Uiso 1 1 calc R U . . .
H42C H 0.159966 0.660629 1.074898 0.091 Uiso 1 1 calc R U . . .
C43 C 0.1791(6) 0.8292(4) 0.7004(4) 0.0840(19) Uani 1 1 d . . . . .
H43A H 0.179064 0.889390 0.657297 0.126 Uiso 1 1 calc R U . . .
H43B H 0.129855 0.801511 0.698358 0.126 Uiso 1 1 calc R U . . .
H43C H 0.237570 0.799587 0.688891 0.126 Uiso 1 1 calc R U . . .
C45 C 0.2378(5) 0.0790(3) 0.3516(4) 0.0786(18) Uani 1 1 d D . . . .
C47 C 0.1731(4) 0.3097(4) 0.0772(3) 0.0619(12) Uani 1 1 d D . . . .
O3 O 0.2825(4) 0.3264(2) 0.2469(3) 0.0833(13) Uani 1 1 d . . . . .
C50 C 0.2651(3) 0.3780(4) 0.2821(4) 0.0668(15) Uani 1 1 d D . . . .
C52 C 0.4902(3) 0.2396(4) 0.1291(4) 0.0648(13) Uani 1 1 d . . . . .
C54 C 0.0776(6) 0.3599(7) 0.0956(8) 0.115(3) Uani 1 1 d . . . . .
C57 C 0.5332(5) 0.1882(7) 0.2138(7) 0.113(3) Uani 1 1 d . . . . .
C59 C -0.0269(7) -0.1185(6) 0.2715(6) 0.109(3) Uani 1 1 d . . . . .
C60 C -0.0585(7) -0.1321(5) 0.2168(6) 0.099(2) Uani 1 1 d . . . . .
H60 H -0.113236 -0.161133 0.238920 0.118 Uiso 1 1 calc R U . . .
C61 C -0.0211(7) -0.1089(6) 0.1315(7) 0.111(3) Uani 1 1 d . . . . .
H61 H -0.049378 -0.120576 0.097169 0.133 Uiso 1 1 calc R U . . .
C62 C 0.0629(8) -0.0661(6) 0.0975(7) 0.126(3) Uani 1 1 d . . . . .
H62 H 0.093161 -0.050149 0.040050 0.151 Uiso 1 1 calc R U . . .
C63 C 0.0984(7) -0.0488(6) 0.1518(8) 0.118(3) Uani 1 1 d . . . . .
H63 H 0.153019 -0.019665 0.129854 0.142 Uiso 1 1 calc R U . . .
C64 C 0.0567(6) -0.0729(5) 0.2368(7) 0.112(3) Uani 1 1 d . . . . .
H64 H 0.082248 -0.059814 0.271833 0.134 Uiso 1 1 calc R U . . .
C65 C -0.0714(7) -0.1414(7) 0.3600(6) 0.135(4) Uani 1 1 d . . . . .
H65A H -0.135257 -0.119619 0.362420 0.202 Uiso 1 1 calc R U . . .
H65B H -0.040552 -0.115942 0.383569 0.202 Uiso 1 1 calc R U . . .
H65C H -0.068256 -0.203979 0.393466 0.202 Uiso 1 1 calc R U . . .
C66 C 0.0836(9) 0.5220(9) 0.5048(8) 0.144(4) Uani 1 1 d . U . . .
H66 H 0.132290 0.542213 0.513284 0.173 Uiso 1 1 calc R U . . .
C67 C 0.0719(10) 0.4295(10) 0.5470(8) 0.155(4) Uani 1 1 d . U . . .
H67 H 0.117651 0.385874 0.568380 0.186 Uiso 1 1 calc R U . . .
C68 C 0.0218(12) 0.5851(11) 0.4490(12) 0.189(5) Uani 1 1 d . U . . .
H68 H 0.044576 0.639030 0.407644 0.227 Uiso 1 1 calc R U . . .
B1 B 0.3126(3) 0.3603(3) 0.6995(2) 0.0351(8) Uani 1 1 d . . . . .
B2 B 0.3142(3) 0.6832(3) 0.4587(2) 0.0307(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.167(3) . ?
Mo1 N2 2.137(3) . ?
Mo1 N4 2.092(3) . ?
Mo1 N8 2.158(3) . ?
Mo1 N6 2.115(3) . ?
Mo1 N10 1.921(3) . ?
Al1 O1 1.704(4) . ?
Al1 O2 1.695(4) . ?
Al1 O4 1.707(4) . ?
Al1 O3 1.686(4) . ?
C44 F1 1.35(2) . ?
C44 F2 1.26(2) . ?
C44 F3 1.37(2) . ?
C44 C45 1.51(2) . ?
C46 F4 1.24(3) . ?
C46 F7 1.33(3) . ?
C46 F8 1.48(3) . ?
C46 C45 1.34(3) . ?
F11 C54 1.345(11) . ?
C48 F55 1.525(14) . ?
C48 F13 1.318(14) . ?
C48 F14 1.088(18) . ?
C48 C47 1.646(12) . ?
F13 F14 1.636(15) . ?
C49 F6 1.242(18) . ?
C49 F15 1.35(2) . ?
C49 F16 1.35(2) . ?
C49 C45 1.63(2) . ?
C51 F9 1.378(19) . ?
C51 F18 1.321(14) . ?
C51 F19 1.324(14) . ?
C51 C50 1.454(12) . ?
F20 C57 1.265(12) . ?
C53 F10 1.290(18) . ?
C53 F22 1.354(17) . ?
C53 F23 1.331(15) . ?
C53 C52 1.413(13) . ?
F24 C54 1.334(11) . ?
F25 C54 1.276(12) . ?
C55 F26 1.376(14) . ?
C55 F12 1.303(13) . ?
C55 F27 1.245(12) . ?
C55 C47 1.648(13) . ?
C69 F34 1.362(11) . ?
C69 F35 1.125(10) . ?
C69 F36 1.418(13) . ?
C69 C50 1.694(11) . ?
C56 F17 1.47(3) . ?
C56 F28 1.38(2) . ?
C56 F29 1.31(2) . ?
C56 C50 1.540(18) . ?
F30 C57 1.270(9) . ?
F31 C57 1.363(12) . ?
C78 F58 1.17(3) . ?
C78 F59 1.42(2) . ?
C78 F60 1.56(3) . ?
C78 C45 1.66(3) . ?
C58 F21 1.34(2) . ?
C58 F32 1.258(16) . ?
C58 F33 1.382(19) . ?
C58 C52 1.596(15) . ?
C77 F56 1.51(3) . ?
C77 F57 1.11(2) . ?
C77 F5 1.628(17) . ?
C77 C47 1.58(3) . ?
F56 F57 1.710(16) . ?
C76 F52 1.18(3) . ?
C76 F53 1.548(19) . ?
C76 F54 1.56(2) . ?
C76 O1 1.89(3) . ?
C76 C45 1.628(19) . ?
C74 F49 1.28(3) . ?
C74 F50 1.528(18) . ?
C74 F51 1.32(4) . ?
C74 C45 1.41(3) . ?
C73 F46 1.286(18) . ?
C73 F47 1.15(2) . ?
C73 F48 1.30(2) . ?
C73 C50 1.575(15) . ?
C72 F43 1.26(4) . ?
C72 F44 1.37(3) . ?
C72 F45 1.44(4) . ?
C72 C50 1.75(3) . ?
C71 F40 1.37(3) . ?
C71 F41 1.23(3) . ?
C71 F42 1.30(3) . ?
C71 C52 1.56(2) . ?
C70 F37 1.27(2) . ?
C70 F38 1.30(2) . ?
C70 F39 1.331(19) . ?
C70 C52 1.72(2) . ?
O1 C45 1.298(6) . ?
O2 C47 1.329(6) . ?
O4 C52 1.300(6) . ?
N1 C1 1.369(4) . ?
N1 C5 1.366(4) . ?
N2 N3 1.367(4) . ?
N2 C6 1.343(5) . ?
N3 C8 1.337(5) . ?
N3 B1 1.579(5) . ?
N4 N5 1.366(5) . ?
N4 C9 1.352(5) . ?
N5 C11 1.349(5) . ?
N5 B1 1.580(5) . ?
N8 N9 1.372(4) . ?
N8 C15 1.338(5) . ?
N9 C17 1.331(5) . ?
N9 B2 1.588(4) . ?
N6 N7 1.366(4) . ?
N6 C12 1.339(5) . ?
N7 C14 1.350(5) . ?
N7 B2 1.580(5) . ?
N10 C34 1.210(5) . ?
N11 C34 1.207(5) . ?
N11 C36 1.391(6) . ?
C1 C2 1.390(5) . ?
C1 B1 1.638(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(4) . ?
C5 B2 1.638(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.368(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(7) . ?
C11 H11 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.360(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(6) . ?
C14 H14 0.9300 . ?
C18 C19 1.404(5) . ?
C18 C23 1.396(6) . ?
C18 B1 1.616(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 C21 1.385(7) . ?
C20 C24 1.513(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C22 C23 1.404(6) . ?
C22 C25 1.501(7) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.408(5) . ?
C26 C31 1.389(5) . ?
C26 B2 1.618(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(6) . ?
C28 C29 1.381(7) . ?
C28 C33 1.506(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(7) . ?
C30 C31 1.405(5) . ?
C30 C32 1.499(7) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 C37 1.407(6) . ?
C36 C41 1.407(7) . ?
C37 C38 1.377(7) . ?
C37 C42 1.487(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.356(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.398(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.358(8) . ?
C41 C43 1.507(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 C54 1.581(11) . ?
O3 C50 1.274(6) . ?
C52 C57 1.579(11) . ?
C59 C60 1.304(12) . ?
C59 C64 1.432(13) . ?
C59 C65 1.431(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.414(14) . ?
C62 H62 0.9300 . ?
C62 C63 1.373(15) . ?
C63 H63 0.9300 . ?
C63 C64 1.365(14) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9300 . ?
C66 C67 1.435(17) . ?
C66 C68 1.46(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.440(19) 2_566 ?
C68 H68 0.9300 . ?

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
N2 Mo1 N1 85.72(11) . . ?
N2 Mo1 N8 96.81(11) . . ?
N4 Mo1 N1 85.60(11) . . ?
N4 Mo1 N2 85.65(12) . . ?
N4 Mo1 N8 170.67(11) . . ?
N4 Mo1 N6 93.15(12) . . ?
N8 Mo1 N1 85.61(11) . . ?
N6 Mo1 N1 88.05(11) . . ?
N6 Mo1 N2 173.73(11) . . ?
N6 Mo1 N8 83.42(11) . . ?
N10 Mo1 N1 176.82(12) . . ?
N10 Mo1 N2 92.46(13) . . ?
N10 Mo1 N4 96.88(13) . . ?
N10 Mo1 N8 92.02(13) . . ?
N10 Mo1 N6 93.79(13) . . ?
O1 Al1 O4 110.6(3) . . ?
O2 Al1 O1 109.9(2) . . ?
O2 Al1 O4 111.1(2) . . ?
O3 Al1 O1 106.6(2) . . ?
O3 Al1 O2 111.6(3) . . ?
O3 Al1 O4 107.0(3) . . ?
F1 C44 F3 103.1(14) . . ?
F1 C44 C45 107.2(15) . . ?
F2 C44 F1 112.5(19) . . ?
F2 C44 F3 109.5(17) . . ?
F2 C44 C45 112.0(13) . . ?
F3 C44 C45 112.3(16) . . ?
F4 C46 F7 108(2) . . ?
F4 C46 F8 103(2) . . ?
F4 C46 C45 126(2) . . ?
F7 C46 F8 93(2) . . ?
F7 C46 C45 117(2) . . ?
C45 C46 F8 101(2) . . ?
F55 C48 C47 95.5(9) . . ?
F13 C48 F55 139.9(15) . . ?
F13 C48 C47 108.8(8) . . ?
F14 C48 F55 111.5(14) . . ?
F14 C48 F13 85.1(13) . . ?
F14 C48 C47 118.1(13) . . ?
C48 F13 F14 41.5(8) . . ?
C48 F14 F13 53.4(10) . . ?
F6 C49 F15 108.7(16) . . ?
F6 C49 F16 109.8(14) . . ?
F6 C49 C45 119.4(15) . . ?
F15 C49 C45 107.1(12) . . ?
F16 C49 F15 103.0(14) . . ?
F16 C49 C45 107.6(11) . . ?
F9 C51 C50 99.9(12) . . ?
F18 C51 F9 115.9(12) . . ?
F18 C51 F19 99.7(11) . . ?
F18 C51 C50 116.2(10) . . ?
F19 C51 F9 114.9(11) . . ?
F19 C51 C50 111.0(10) . . ?
F10 C53 F22 105.6(12) . . ?
F10 C53 F23 109.5(15) . . ?
F10 C53 C52 112.8(11) . . ?
F22 C53 C52 115.4(12) . . ?
F23 C53 F22 106.5(11) . . ?
F23 C53 C52 106.8(10) . . ?
F26 C55 C47 98.0(9) . . ?
F12 C55 F26 121.8(11) . . ?
F12 C55 C47 108.4(8) . . ?
F27 C55 F26 109.0(11) . . ?
F27 C55 F12 108.1(13) . . ?
F27 C55 C47 111.1(10) . . ?
F34 C69 F36 106.6(9) . . ?
F34 C69 C50 103.6(8) . . ?
F35 C69 F34 117.5(8) . . ?
F35 C69 F36 103.0(11) . . ?
F35 C69 C50 116.6(9) . . ?
F36 C69 C50 109.1(6) . . ?
F17 C56 C50 108.4(15) . . ?
F28 C56 F17 119.0(15) . . ?
F28 C56 C50 115.5(12) . . ?
F29 C56 F17 87.9(14) . . ?
F29 C56 F28 108.6(17) . . ?
F29 C56 C50 114.6(12) . . ?
F58 C78 F59 115.4(17) . . ?
F58 C78 F60 99(2) . . ?
F58 C78 C45 123(2) . . ?
F59 C78 F60 94.7(19) . . ?
F59 C78 C45 111.4(18) . . ?
F60 C78 C45 108.1(14) . . ?
F21 C58 F33 101.6(14) . . ?
F21 C58 C52 105.6(13) . . ?
F32 C58 F21 110.9(15) . . ?
F32 C58 F33 107.7(14) . . ?
F32 C58 C52 118.0(10) . . ?
F33 C58 C52 111.9(12) . . ?
F56 C77 F5 100.4(14) . . ?
F56 C77 C47 96.0(13) . . ?
F57 C77 F56 79.7(16) . . ?
F57 C77 F5 143(2) . . ?
F57 C77 C47 118.9(15) . . ?
C47 C77 F5 98.0(14) . . ?
C77 F56 F57 39.7(10) . . ?
C77 F57 F56 60.6(13) . . ?
F52 C76 F53 108(2) . . ?
F52 C76 F54 100(2) . . ?
F52 C76 O1 101(2) . . ?
F52 C76 C45 134(2) . . ?
F53 C76 F54 100(2) . . ?
F53 C76 O1 98.9(14) . . ?
F53 C76 C45 105.7(16) . . ?
F54 C76 O1 146.0(18) . . ?
F54 C76 C45 104.7(18) . . ?
C45 C76 O1 42.6(6) . . ?
F49 C74 F50 98(2) . . ?
F49 C74 F51 135(3) . . ?
F49 C74 C45 107(3) . . ?
F51 C74 F50 99(2) . . ?
F51 C74 C45 111(2) . . ?
C45 C74 F50 99.7(18) . . ?
F46 C73 F48 109.7(16) . . ?
F46 C73 C50 103.8(11) . . ?
F47 C73 F46 119.8(17) . . ?
F47 C73 F48 97.7(13) . . ?
F47 C73 C50 117.4(15) . . ?
F48 C73 C50 107.7(14) . . ?
F43 C72 F44 116(3) . . ?
F43 C72 F45 105(2) . . ?
F43 C72 C50 114(2) . . ?
F44 C72 F45 96(2) . . ?
F44 C72 C50 113(2) . . ?
F45 C72 C50 111(2) . . ?
F40 C71 C52 115.0(17) . . ?
F41 C71 F40 98(2) . . ?
F41 C71 F42 113(2) . . ?
F41 C71 C52 107.7(18) . . ?
F42 C71 F40 110(2) . . ?
F42 C71 C52 112.3(18) . . ?
F37 C70 F38 111.9(15) . . ?
F37 C70 F39 106.7(16) . . ?
F37 C70 C52 114.8(13) . . ?
F38 C70 F39 109.2(15) . . ?
F38 C70 C52 109.4(15) . . ?
F39 C70 C52 104.4(11) . . ?
Al1 O1 C76 139.7(9) . . ?
C45 O1 Al1 159.1(5) . . ?
C45 O1 C76 58.1(9) . . ?
C47 O2 Al1 158.4(4) . . ?
C52 O4 Al1 160.9(4) . . ?
C1 N1 Mo1 119.2(2) . . ?
C5 N1 Mo1 116.9(2) . . ?
C5 N1 C1 122.5(3) . . ?
N3 N2 Mo1 121.2(2) . . ?
C6 N2 Mo1 131.6(3) . . ?
C6 N2 N3 106.9(3) . . ?
N2 N3 B1 119.2(3) . . ?
C8 N3 N2 108.7(3) . . ?
C8 N3 B1 131.4(3) . . ?
N5 N4 Mo1 119.4(2) . . ?
C9 N4 Mo1 133.2(3) . . ?
C9 N4 N5 107.4(3) . . ?
N4 N5 B1 122.3(3) . . ?
C11 N5 N4 107.4(3) . . ?
C11 N5 B1 130.3(3) . . ?
N9 N8 Mo1 122.0(2) . . ?
C15 N8 Mo1 129.4(2) . . ?
C15 N8 N9 106.9(3) . . ?
N8 N9 B2 116.9(3) . . ?
C17 N9 N8 108.2(3) . . ?
C17 N9 B2 134.8(3) . . ?
N7 N6 Mo1 120.1(2) . . ?
C12 N6 Mo1 132.1(3) . . ?
C12 N6 N7 107.4(3) . . ?
N6 N7 B2 120.8(3) . . ?
C14 N7 N6 108.1(3) . . ?
C14 N7 B2 130.4(3) . . ?
C34 N10 Mo1 171.8(3) . . ?
C34 N11 C36 137.1(4) . . ?
N1 C1 C2 118.3(3) . . ?
N1 C1 B1 118.7(3) . . ?
C2 C1 B1 122.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 118.5(3) . . ?
N1 C5 B2 121.6(3) . . ?
C4 C5 B2 119.8(3) . . ?
N2 C6 H6 125.0 . . ?
N2 C6 C7 110.0(4) . . ?
C7 C6 H6 125.0 . . ?
C6 C7 H7 127.5 . . ?
C6 C7 C8 105.1(3) . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 109.3(4) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
N4 C9 H9 125.2 . . ?
N4 C9 C10 109.5(4) . . ?
C10 C9 H9 125.2 . . ?
C9 C10 H10 127.1 . . ?
C11 C10 C9 105.7(4) . . ?
C11 C10 H10 127.1 . . ?
N5 C11 C10 110.0(4) . . ?
N5 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
N8 C15 H15 124.7 . . ?
N8 C15 C16 110.6(3) . . ?
C16 C15 H15 124.7 . . ?
C15 C16 H16 127.5 . . ?
C15 C16 C17 105.0(3) . . ?
C17 C16 H16 127.5 . . ?
N9 C17 C16 109.4(4) . . ?
N9 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
N6 C12 H12 125.1 . . ?
N6 C12 C13 109.9(4) . . ?
C13 C12 H12 125.1 . . ?
C12 C13 H13 127.2 . . ?
C14 C13 C12 105.7(4) . . ?
C14 C13 H13 127.2 . . ?
N7 C14 C13 109.0(4) . . ?
N7 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
C19 C18 B1 118.5(3) . . ?
C23 C18 C19 116.0(4) . . ?
C23 C18 B1 125.0(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(4) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C24 120.5(5) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 C24 120.5(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 C25 120.5(4) . . ?
C23 C22 C25 121.2(4) . . ?
C18 C23 C22 122.8(4) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B2 114.7(3) . . ?
C31 C26 C27 116.3(3) . . ?
C31 C26 B2 129.0(3) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.7(4) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C33 120.2(5) . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 C33 121.2(4) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 C32 120.9(4) . . ?
C31 C30 C32 120.7(4) . . ?
C26 C31 C30 122.5(4) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C34 N10 170.1(5) . . ?
N11 C36 C37 115.6(4) . . ?
N11 C36 C41 122.0(4) . . ?
C37 C36 C41 122.5(4) . . ?
C36 C37 C42 120.6(4) . . ?
C38 C37 C36 117.3(5) . . ?
C38 C37 C42 122.1(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C43 121.4(5) . . ?
C40 C41 C36 117.1(5) . . ?
C40 C41 C43 121.5(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C45 C49 105.9(10) . . ?
C46 C45 C44 96.7(16) . . ?
C46 C45 C49 121.2(17) . . ?
C76 C45 C78 120.6(15) . . ?
C74 C45 C78 116.3(16) . . ?
C74 C45 C76 110.8(18) . . ?
O1 C45 C44 115.9(10) . . ?
O1 C45 C46 111.3(14) . . ?
O1 C45 C49 106.1(8) . . ?
O1 C45 C78 110.7(9) . . ?
O1 C45 C76 79.4(12) . . ?
O1 C45 C74 113.5(10) . . ?
C48 C47 C55 124.8(8) . . ?
O2 C47 C48 107.9(6) . . ?
O2 C47 C55 108.6(6) . . ?
O2 C47 C77 116.7(7) . . ?
O2 C47 C54 108.5(6) . . ?
C54 C47 C48 102.7(8) . . ?
C54 C47 C55 103.2(6) . . ?
C54 C47 C77 120.7(9) . . ?
C50 O3 Al1 172.1(5) . . ?
C51 C50 C73 98.6(9) . . ?
C69 C50 C72 135.0(13) . . ?
C56 C50 C69 102.8(10) . . ?
C56 C50 C72 114.5(15) . . ?
O3 C50 C51 127.3(7) . . ?
O3 C50 C69 103.8(5) . . ?
O3 C50 C56 104.7(8) . . ?
O3 C50 C73 118.9(9) . . ?
O3 C50 C72 90.5(12) . . ?
C53 C52 C58 86.8(9) . . ?
C53 C52 C57 105.2(8) . . ?
C71 C52 C70 131.8(12) . . ?
C71 C52 C57 97.1(11) . . ?
O4 C52 C53 122.7(9) . . ?
O4 C52 C58 113.1(7) . . ?
O4 C52 C71 101.0(9) . . ?
O4 C52 C70 95.8(8) . . ?
O4 C52 C57 110.9(5) . . ?
C57 C52 C58 116.5(7) . . ?
C57 C52 C70 118.4(8) . . ?
F11 C54 C47 108.5(8) . . ?
F24 C54 F11 113.2(9) . . ?
F24 C54 C47 107.4(7) . . ?
F25 C54 F11 106.4(8) . . ?
F25 C54 F24 111.5(10) . . ?
F25 C54 C47 109.7(8) . . ?
F20 C57 F30 117.1(12) . . ?
F20 C57 F31 107.4(9) . . ?
F20 C57 C52 111.3(7) . . ?
F30 C57 F31 102.1(8) . . ?
F30 C57 C52 112.3(8) . . ?
F31 C57 C52 105.6(8) . . ?
C60 C59 C64 115.9(10) . . ?
C60 C59 C65 125.3(11) . . ?
C65 C59 C64 118.7(10) . . ?
C59 C60 H60 116.1 . . ?
C59 C60 C61 127.7(10) . . ?
C61 C60 H60 116.1 . . ?
C60 C61 H61 121.6 . . ?
C60 C61 C62 116.7(10) . . ?
C62 C61 H61 121.6 . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 117.9(10) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.5(10) . . ?
C64 C63 H63 118.8 . . ?
C59 C64 H64 120.4 . . ?
C63 C64 C59 119.2(11) . . ?
C63 C64 H64 120.4 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 H66 118.9 . . ?
C67 C66 C68 122.1(11) . . ?
C68 C66 H66 118.9 . . ?
C66 C67 H67 125.3 . . ?
C66 C67 C68 109.3(14) . 2_566 ?
C68 C67 H67 125.3 2_566 . ?
C66 C68 H68 117.5 . . ?
C67 C68 C66 125.0(14) 2_566 . ?
C67 C68 H68 117.5 2_566 . ?
N3 B1 N5 106.9(3) . . ?
N3 B1 C1 103.3(3) . . ?
N3 B1 C18 111.2(3) . . ?
N5 B1 C1 109.6(3) . . ?
N5 B1 C18 106.0(3) . . ?
C18 B1 C1 119.3(3) . . ?
N9 B2 C5 106.3(3) . . ?
N9 B2 C26 118.4(3) . . ?
N7 B2 N9 103.5(3) . . ?
N7 B2 C5 111.4(3) . . ?
N7 B2 C26 107.2(3) . . ?
C26 B2 C5 109.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C1 C2 -160.1(2) . . . . ?
Mo1 N1 C1 B1 14.3(4) . . . . ?
Mo1 N1 C5 C4 163.2(2) . . . . ?
Mo1 N1 C5 B2 -12.7(4) . . . . ?
Mo1 N2 N3 C8 172.2(2) . . . . ?
Mo1 N2 N3 B1 0.9(4) . . . . ?
Mo1 N2 C6 C7 -171.4(2) . . . . ?
Mo1 N4 N5 C11 -178.4(3) . . . . ?
Mo1 N4 N5 B1 1.2(4) . . . . ?
Mo1 N4 C9 C10 178.4(3) . . . . ?
Mo1 N8 N9 C17 166.3(3) . . . . ?
Mo1 N8 N9 B2 -9.5(4) . . . . ?
Mo1 N8 C15 C16 -165.8(3) . . . . ?
Mo1 N6 N7 C14 -173.7(3) . . . . ?
Mo1 N6 N7 B2 -2.9(4) . . . . ?
Mo1 N6 C12 C13 173.2(3) . . . . ?
Al1 O1 C45 C44 -164.9(14) . . . . ?
Al1 O1 C45 C46 -56(2) . . . . ?
Al1 O1 C45 C49 77.9(17) . . . . ?
Al1 O1 C45 C78 -34(2) . . . . ?
Al1 O1 C45 C76 -152.5(17) . . . . ?
Al1 O1 C45 C74 99(2) . . . . ?
Al1 O2 C47 C48 -14.5(16) . . . . ?
Al1 O2 C47 C55 123.4(13) . . . . ?
Al1 O2 C47 C77 15.3(18) . . . . ?
Al1 O2 C47 C54 -125.1(13) . . . . ?
Al1 O4 C52 C53 117.6(16) . . . . ?
Al1 O4 C52 C58 -140.7(15) . . . . ?
Al1 O4 C52 C71 -109.7(18) . . . . ?
Al1 O4 C52 C70 115.7(16) . . . . ?
Al1 O4 C52 C57 -7.6(19) . . . . ?
F1 C44 C45 C46 -29(2) . . . . ?
F1 C44 C45 C49 -154.0(14) . . . . ?
F1 C44 C45 O1 88.7(16) . . . . ?
F2 C44 C45 C46 -152.7(19) . . . . ?
F2 C44 C45 C49 82.2(16) . . . . ?
F2 C44 C45 O1 -35.1(18) . . . . ?
F3 C44 C45 C46 84(2) . . . . ?
F3 C44 C45 C49 -41.5(17) . . . . ?
F3 C44 C45 O1 -158.8(11) . . . . ?
F4 C46 C45 C44 -32(3) . . . . ?
F4 C46 C45 C49 81(3) . . . . ?
F4 C46 C45 O1 -153(3) . . . . ?
F7 C46 C45 C44 113(2) . . . . ?
F7 C46 C45 C49 -134(2) . . . . ?
F7 C46 C45 O1 -8(3) . . . . ?
F8 C46 C45 C44 -147.8(17) . . . . ?
F8 C46 C45 C49 -35(2) . . . . ?
F8 C46 C45 O1 91.1(18) . . . . ?
C48 C47 C54 F11 83.9(9) . . . . ?
C48 C47 C54 F24 -38.8(10) . . . . ?
C48 C47 C54 F25 -160.2(9) . . . . ?
F55 C48 F13 F14 -118(2) . . . . ?
F55 C48 F14 F13 142.3(16) . . . . ?
F55 C48 C47 C55 46.1(14) . . . . ?
F55 C48 C47 O2 175.4(11) . . . . ?
F55 C48 C47 C54 -70.1(12) . . . . ?
F13 C48 C47 C55 -166.4(9) . . . . ?
F13 C48 C47 O2 -37.1(13) . . . . ?
F13 C48 C47 C54 77.4(12) . . . . ?
F14 C48 C47 C55 -71.8(16) . . . . ?
F14 C48 C47 O2 57.5(15) . . . . ?
F14 C48 C47 C54 172.0(14) . . . . ?
F6 C49 C45 C44 76.4(19) . . . . ?
F6 C49 C45 C46 -32(2) . . . . ?
F6 C49 C45 O1 -160.0(14) . . . . ?
F15 C49 C45 C44 -159.7(13) . . . . ?
F15 C49 C45 C46 92.0(19) . . . . ?
F15 C49 C45 O1 -36.0(13) . . . . ?
F16 C49 C45 C44 -49.5(16) . . . . ?
F16 C49 C45 C46 -157.9(17) . . . . ?
F16 C49 C45 O1 74.1(13) . . . . ?
F9 C51 C50 C73 -84.1(12) . . . . ?
F9 C51 C50 O3 52.8(12) . . . . ?
F18 C51 C50 C73 41.3(14) . . . . ?
F18 C51 C50 O3 178.2(9) . . . . ?
F19 C51 C50 C73 154.3(12) . . . . ?
F19 C51 C50 O3 -68.9(14) . . . . ?
C53 C52 C57 F20 -171.8(11) . . . . ?
C53 C52 C57 F30 54.9(13) . . . . ?
C53 C52 C57 F31 -55.6(10) . . . . ?
F10 C53 C52 C58 -165.8(13) . . . . ?
F10 C53 C52 O4 -50.2(15) . . . . ?
F10 C53 C52 C57 77.6(13) . . . . ?
F22 C53 C52 C58 72.7(12) . . . . ?
F22 C53 C52 O4 -171.7(9) . . . . ?
F22 C53 C52 C57 -44.0(12) . . . . ?
F23 C53 C52 C58 -45.5(13) . . . . ?
F23 C53 C52 O4 70.1(14) . . . . ?
F23 C53 C52 C57 -162.1(11) . . . . ?
C55 C47 C54 F11 -46.9(9) . . . . ?
C55 C47 C54 F24 -169.6(8) . . . . ?
C55 C47 C54 F25 69.0(9) . . . . ?
F34 C69 C50 C56 154.4(10) . . . . ?
F34 C69 C50 C72 -59.4(17) . . . . ?
F34 C69 C50 O3 45.6(8) . . . . ?
F35 C69 C50 C56 -74.8(13) . . . . ?
F35 C69 C50 C72 71(2) . . . . ?
F35 C69 C50 O3 176.3(10) . . . . ?
F36 C69 C50 C56 41.2(10) . . . . ?
F36 C69 C50 C72 -172.6(16) . . . . ?
F36 C69 C50 O3 -67.7(8) . . . . ?
F26 C55 C47 C48 70.8(11) . . . . ?
F26 C55 C47 O2 -58.2(9) . . . . ?
F26 C55 C47 C54 -173.2(8) . . . . ?
F12 C55 C47 C48 -161.7(9) . . . . ?
F12 C55 C47 O2 69.2(9) . . . . ?
F12 C55 C47 C54 -45.8(9) . . . . ?
F27 C55 C47 C48 -43.1(15) . . . . ?
F27 C55 C47 O2 -172.2(11) . . . . ?
F27 C55 C47 C54 72.8(13) . . . . ?
F17 C56 C50 C69 -179.1(12) . . . . ?
F17 C56 C50 C72 26.5(19) . . . . ?
F17 C56 C50 O3 -70.9(14) . . . . ?
F28 C56 C50 C69 44.6(18) . . . . ?
F28 C56 C50 C72 -110(2) . . . . ?
F28 C56 C50 O3 152.8(15) . . . . ?
F29 C56 C50 C69 -82.7(15) . . . . ?
F29 C56 C50 C72 122.9(19) . . . . ?
F29 C56 C50 O3 25.5(18) . . . . ?
F58 C78 C45 C76 47(3) . . . . ?
F58 C78 C45 C74 -174(3) . . . . ?
F58 C78 C45 O1 -43(3) . . . . ?
F59 C78 C45 C76 -97(2) . . . . ?
F59 C78 C45 C74 42(2) . . . . ?
F59 C78 C45 O1 173.7(15) . . . . ?
F60 C78 C45 C76 160.6(16) . . . . ?
F60 C78 C45 C74 -60(2) . . . . ?
F60 C78 C45 O1 70.9(16) . . . . ?
C58 C52 C57 F20 94.1(12) . . . . ?
C58 C52 C57 F30 -39.2(15) . . . . ?
C58 C52 C57 F31 -149.7(9) . . . . ?
F21 C58 C52 C53 -137.2(15) . . . . ?
F21 C58 C52 O4 98.4(14) . . . . ?
F21 C58 C52 C57 -31.8(17) . . . . ?
F32 C58 C52 C53 98.3(16) . . . . ?
F32 C58 C52 O4 -26.1(17) . . . . ?
F32 C58 C52 C57 -156.4(13) . . . . ?
F33 C58 C52 C53 -27.5(13) . . . . ?
F33 C58 C52 O4 -151.9(10) . . . . ?
F33 C58 C52 C57 77.8(14) . . . . ?
C77 C47 C54 F11 59.5(12) . . . . ?
C77 C47 C54 F24 -63.3(13) . . . . ?
C77 C47 C54 F25 175.4(10) . . . . ?
F56 C77 C47 O2 135.6(10) . . . . ?
F56 C77 C47 C54 -89.0(13) . . . . ?
F57 C77 C47 O2 54(2) . . . . ?
F57 C77 C47 C54 -170.5(14) . . . . ?
F5 C77 F56 F57 142(2) . . . . ?
F5 C77 F57 F56 -94(3) . . . . ?
F5 C77 C47 O2 -122.9(10) . . . . ?
F5 C77 C47 C54 12.4(15) . . . . ?
C76 O1 C45 C78 118.9(15) . . . . ?
C76 O1 C45 C74 -108(2) . . . . ?
F52 C76 O1 Al1 -49(3) . . . . ?
F52 C76 O1 C45 146(2) . . . . ?
F52 C76 C45 C78 -157(3) . . . . ?
F52 C76 C45 C74 62(4) . . . . ?
F52 C76 C45 O1 -50(3) . . . . ?
F53 C76 O1 Al1 62(2) . . . . ?
F53 C76 O1 C45 -103.6(17) . . . . ?
F53 C76 C45 C78 -22(2) . . . . ?
F53 C76 C45 C74 -162.7(16) . . . . ?
F53 C76 C45 O1 86.1(17) . . . . ?
F54 C76 O1 Al1 -176(3) . . . . ?
F54 C76 O1 C45 19(4) . . . . ?
F54 C76 C45 C78 83(2) . . . . ?
F54 C76 C45 C74 -58(2) . . . . ?
F54 C76 C45 O1 -169(2) . . . . ?
F49 C74 C45 C78 49(2) . . . . ?
F49 C74 C45 C76 -168(2) . . . . ?
F49 C74 C45 O1 -81(2) . . . . ?
F50 C74 C45 C78 -53(3) . . . . ?
F50 C74 C45 C76 90(2) . . . . ?
F50 C74 C45 O1 177.3(15) . . . . ?
F51 C74 C45 C78 -156.1(17) . . . . ?
F51 C74 C45 C76 -13(2) . . . . ?
F51 C74 C45 O1 74(2) . . . . ?
F46 C73 C50 C51 -153.7(14) . . . . ?
F46 C73 C50 O3 64.7(16) . . . . ?
F47 C73 C50 C51 71.6(17) . . . . ?
F47 C73 C50 O3 -70.0(17) . . . . ?
F48 C73 C50 C51 -37.3(15) . . . . ?
F48 C73 C50 O3 -178.9(10) . . . . ?
F43 C72 C50 C69 39(3) . . . . ?
F43 C72 C50 C56 -177.3(19) . . . . ?
F43 C72 C50 O3 -71(2) . . . . ?
F44 C72 C50 C69 -96(3) . . . . ?
F44 C72 C50 C56 47(3) . . . . ?
F44 C72 C50 O3 154(2) . . . . ?
F45 C72 C50 C69 156.9(12) . . . . ?
F45 C72 C50 C56 -60(2) . . . . ?
F45 C72 C50 O3 46.7(19) . . . . ?
C71 C52 C57 F20 67.5(13) . . . . ?
C71 C52 C57 F30 -65.9(14) . . . . ?
C71 C52 C57 F31 -176.4(10) . . . . ?
F40 C71 C52 C70 173.3(13) . . . . ?
F40 C71 C52 O4 65.2(17) . . . . ?
F40 C71 C52 C57 -47.8(17) . . . . ?
F41 C71 C52 C70 65(2) . . . . ?
F41 C71 C52 O4 -43(2) . . . . ?
F41 C71 C52 C57 -155.9(18) . . . . ?
F42 C71 C52 C70 -60(3) . . . . ?
F42 C71 C52 O4 -168(2) . . . . ?
F42 C71 C52 C57 79(2) . . . . ?
C70 C52 C57 F20 -146.4(11) . . . . ?
C70 C52 C57 F30 80.2(13) . . . . ?
C70 C52 C57 F31 -30.2(10) . . . . ?
F37 C70 C52 C71 -37(2) . . . . ?
F37 C70 C52 O4 73.2(14) . . . . ?
F37 C70 C52 C57 -169.3(12) . . . . ?
F38 C70 C52 C71 89.7(17) . . . . ?
F38 C70 C52 O4 -160.0(11) . . . . ?
F38 C70 C52 C57 -42.5(14) . . . . ?
F39 C70 C52 C71 -153.5(13) . . . . ?
F39 C70 C52 O4 -43.2(12) . . . . ?
F39 C70 C52 C57 74.3(13) . . . . ?
O1 Al1 O2 C47 -153.3(13) . . . . ?
O1 Al1 O4 C52 -33.7(16) . . . . ?
O1 C76 C45 C78 -107.9(12) . . . . ?
O1 C76 C45 C74 111.2(11) . . . . ?
O2 Al1 O1 C76 -143.0(14) . . . . ?
O2 Al1 O1 C45 -0.3(15) . . . . ?
O2 Al1 O4 C52 -156.0(15) . . . . ?
O2 C47 C54 F11 -162.0(7) . . . . ?
O2 C47 C54 F24 75.3(9) . . . . ?
O2 C47 C54 F25 -46.1(9) . . . . ?
O4 Al1 O1 C76 94.0(15) . . . . ?
O4 Al1 O1 C45 -123.2(15) . . . . ?
O4 Al1 O2 C47 -30.6(14) . . . . ?
O4 C52 C57 F20 -37.2(12) . . . . ?
O4 C52 C57 F30 -170.5(9) . . . . ?
O4 C52 C57 F31 79.0(8) . . . . ?
N1 C1 C2 C3 -3.9(5) . . . . ?
N1 C1 B1 N3 -69.2(4) . . . . ?
N1 C1 B1 N5 44.4(4) . . . . ?
N1 C1 B1 C18 166.8(3) . . . . ?
N1 C5 B2 N9 67.6(4) . . . . ?
N1 C5 B2 N7 -44.4(4) . . . . ?
N1 C5 B2 C26 -163.1(3) . . . . ?
N2 N3 C8 C7 1.3(4) . . . . ?
N2 N3 B1 N5 -55.9(4) . . . . ?
N2 N3 B1 C1 59.7(4) . . . . ?
N2 N3 B1 C18 -171.2(3) . . . . ?
N2 C6 C7 C8 -1.2(4) . . . . ?
N3 N2 C6 C7 2.0(4) . . . . ?
N4 N5 C11 C10 -0.2(5) . . . . ?
N4 N5 B1 N3 56.1(4) . . . . ?
N4 N5 B1 C1 -55.2(4) . . . . ?
N4 N5 B1 C18 174.8(3) . . . . ?
N4 C9 C10 C11 -0.5(6) . . . . ?
N5 N4 C9 C10 0.4(5) . . . . ?
N8 N9 C17 C16 1.0(5) . . . . ?
N8 N9 B2 N7 65.3(3) . . . . ?
N8 N9 B2 C5 -52.1(4) . . . . ?
N8 N9 B2 C26 -176.2(3) . . . . ?
N8 C15 C16 C17 1.1(5) . . . . ?
N9 N8 C15 C16 -0.5(5) . . . . ?
N6 N7 C14 C13 -0.4(5) . . . . ?
N6 N7 B2 N9 -59.6(4) . . . . ?
N6 N7 B2 C5 54.2(4) . . . . ?
N6 N7 B2 C26 174.4(3) . . . . ?
N6 C12 C13 C14 -0.9(6) . . . . ?
N7 N6 C12 C13 0.7(5) . . . . ?
N11 C36 C37 C38 178.8(5) . . . . ?
N11 C36 C37 C42 -2.0(6) . . . . ?
N11 C36 C41 C40 -178.4(5) . . . . ?
N11 C36 C41 C43 1.6(8) . . . . ?
C1 N1 C5 C4 -3.3(4) . . . . ?
C1 N1 C5 B2 -179.2(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C1 B1 N3 104.9(4) . . . . ?
C2 C1 B1 N5 -141.5(3) . . . . ?
C2 C1 B1 C18 -19.1(5) . . . . ?
C2 C3 C4 C5 4.1(5) . . . . ?
C3 C4 C5 N1 -2.0(5) . . . . ?
C3 C4 C5 B2 174.0(3) . . . . ?
C4 C5 B2 N9 -108.3(3) . . . . ?
C4 C5 B2 N7 139.7(3) . . . . ?
C4 C5 B2 C26 21.0(4) . . . . ?
C5 N1 C1 C2 6.2(5) . . . . ?
C5 N1 C1 B1 -179.5(3) . . . . ?
C6 N2 N3 C8 -2.0(4) . . . . ?
C6 N2 N3 B1 -173.3(3) . . . . ?
C6 C7 C8 N3 -0.1(4) . . . . ?
C8 N3 B1 N5 135.1(4) . . . . ?
C8 N3 B1 C1 -109.3(4) . . . . ?
C8 N3 B1 C18 19.8(5) . . . . ?
C9 N4 N5 C11 -0.1(4) . . . . ?
C9 N4 N5 B1 179.5(3) . . . . ?
C9 C10 C11 N5 0.4(6) . . . . ?
C11 N5 B1 N3 -124.4(4) . . . . ?
C11 N5 B1 C1 124.3(4) . . . . ?
C11 N5 B1 C18 -5.7(5) . . . . ?
C15 N8 N9 C17 -0.3(4) . . . . ?
C15 N8 N9 B2 -176.2(3) . . . . ?
C15 C16 C17 N9 -1.2(5) . . . . ?
C17 N9 B2 N7 -109.1(5) . . . . ?
C17 N9 B2 C5 133.4(4) . . . . ?
C17 N9 B2 C26 9.3(6) . . . . ?
C12 N6 N7 C14 -0.2(4) . . . . ?
C12 N6 N7 B2 170.6(3) . . . . ?
C12 C13 C14 N7 0.8(5) . . . . ?
C14 N7 B2 N9 108.9(4) . . . . ?
C14 N7 B2 C5 -137.3(4) . . . . ?
C14 N7 B2 C26 -17.1(5) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C18 C19 C20 C24 -178.9(5) . . . . ?
C19 C18 C23 C22 -4.5(6) . . . . ?
C19 C18 B1 N3 45.3(5) . . . . ?
C19 C18 B1 N5 -70.5(4) . . . . ?
C19 C18 B1 C1 165.4(3) . . . . ?
C19 C20 C21 C22 -2.0(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C20 C21 C22 C25 -179.7(5) . . . . ?
C21 C22 C23 C18 3.7(7) . . . . ?
C23 C18 C19 C20 2.1(6) . . . . ?
C23 C18 B1 N3 -142.7(4) . . . . ?
C23 C18 B1 N5 101.5(4) . . . . ?
C23 C18 B1 C1 -22.6(6) . . . . ?
C24 C20 C21 C22 177.9(5) . . . . ?
C25 C22 C23 C18 -176.9(5) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C26 C27 C28 C33 -179.8(5) . . . . ?
C27 C26 C31 C30 1.4(6) . . . . ?
C27 C26 B2 N9 -175.4(3) . . . . ?
C27 C26 B2 N7 -58.9(4) . . . . ?
C27 C26 B2 C5 62.3(4) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C28 C29 C30 C32 -178.8(5) . . . . ?
C29 C30 C31 C26 -1.6(6) . . . . ?
C31 C26 C27 C28 -0.4(6) . . . . ?
C31 C26 B2 N9 6.2(6) . . . . ?
C31 C26 B2 N7 122.7(4) . . . . ?
C31 C26 B2 C5 -116.1(4) . . . . ?
C32 C30 C31 C26 177.8(4) . . . . ?
C33 C28 C29 C30 179.6(5) . . . . ?
C34 N11 C36 C37 -179.4(5) . . . . ?
C34 N11 C36 C41 0.1(9) . . . . ?
C36 C37 C38 C39 -0.7(9) . . . . ?
C37 C36 C41 C40 1.0(7) . . . . ?
C37 C36 C41 C43 -178.9(5) . . . . ?
C37 C38 C39 C40 1.8(11) . . . . ?
C38 C39 C40 C41 -1.4(11) . . . . ?
C39 C40 C41 C36 0.0(9) . . . . ?
C39 C40 C41 C43 180.0(7) . . . . ?
C41 C36 C37 C38 -0.7(7) . . . . ?
C41 C36 C37 C42 178.5(4) . . . . ?
C42 C37 C38 C39 -179.9(6) . . . . ?
C45 C76 O1 Al1 165.3(10) . . . . ?
C47 C48 F13 F14 118.1(14) . . . . ?
C47 C48 F14 F13 -108.7(13) . . . . ?
C47 C77 F56 F57 -118.3(15) . . . . ?
C47 C77 F57 F56 91.2(17) . . . . ?
O3 Al1 O1 C76 -22.0(15) . . . . ?
O3 Al1 O1 C45 120.8(14) . . . . ?
O3 Al1 O2 C47 88.7(13) . . . . ?
O3 Al1 O4 C52 82.0(16) . . . . ?
C59 C60 C61 C62 1.1(14) . . . . ?
C60 C59 C64 C63 -1.5(12) . . . . ?
C60 C61 C62 C63 -2.1(14) . . . . ?
C61 C62 C63 C64 1.3(15) . . . . ?
C62 C63 C64 C59 0.5(14) . . . . ?
C64 C59 C60 C61 0.7(14) . . . . ?
C65 C59 C60 C61 177.3(9) . . . . ?
C65 C59 C64 C63 -178.4(9) . . . . ?
C67 C66 C68 C67 23(3) . . . 2_566 ?
C68 C66 C67 C68 -20(2) . . . 2_566 ?
B1 N3 C8 C7 171.1(3) . . . . ?
B1 N5 C11 C10 -179.8(4) . . . . ?
B1 C1 C2 C3 -178.0(3) . . . . ?
B1 C18 C19 C20 174.8(4) . . . . ?
B1 C18 C23 C22 -176.7(4) . . . . ?
B2 N9 C17 C16 175.8(4) . . . . ?
B2 N7 C14 C13 -170.0(4) . . . . ?
B2 C26 C27 C28 -179.0(4) . . . . ?
B2 C26 C31 C30 179.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20230616ca715_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2303942'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H36 B2 Mo N10, C2 F6 N O4 S2'
_chemical_formula_sum            'C35 H36 B2 F6 Mo N11 O4 S2'
_chemical_formula_weight         970.43
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   15.1157(15)
_cell_length_b                   25.2386(19)
_cell_length_c                   12.3932(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.171(6)
_cell_angle_gamma                90
_cell_volume                     4621.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    3.799
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.637
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6436
_reflns_number_total             9019
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.573
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.117
_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)+(0.1106P)²+0.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C34 \\sim F1A-C34
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F3 \\sim S1-F1A \\sim S1-F2A \\sim S1-F3A
 with sigma of 0.04
 F2-C34 \\sim F2A-C34
 with sigma of 0.02
 F3-C34 \\sim F3A-C34
 with sigma of 0.02
 F6-C35 \\sim F6A-C35
 with sigma of 0.02
 S2-F4 \\sim S2-F5 \\sim S2-F6 \\sim S2-F4A \\sim S2-F5A \\sim S2-F6A
 with sigma of 0.04
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.04
 F5-C35 \\sim F5A-C35
 with sigma of 0.02
 F4-C35 \\sim F4A-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C34: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim C35: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21),
  C23(H23), C27(H27), C29(H29), C31(H31)
5.b Idealised Me refined as rotating group:
 N10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40863(3) 0.40023(2) 0.20109(3) 0.02268(14) Uani 1 1 d . . . . .
N1 N 0.4923(3) 0.46071(14) 0.2944(3) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.4424(3) 0.35083(14) 0.3465(3) 0.0274(9) Uani 1 1 d . . . . .
N3 N 0.5282(3) 0.35210(14) 0.4096(3) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.5273(3) 0.36560(14) 0.1632(3) 0.0216(8) Uani 1 1 d . . . . .
N5 N 0.6029(3) 0.36366(14) 0.2445(3) 0.0254(9) Uani 1 1 d . . . . .
N6 N 0.3871(3) 0.45478(15) 0.0671(3) 0.0266(9) Uani 1 1 d . . . . .
N7 N 0.3672(3) 0.50613(14) 0.0889(3) 0.0261(9) Uani 1 1 d . . . . .
N8 N 0.2938(3) 0.43790(15) 0.2479(3) 0.0251(8) Uani 1 1 d . . . . .
N9 N 0.2906(3) 0.49236(15) 0.2524(3) 0.0267(9) Uani 1 1 d . . . . .
N10 N 0.3190(3) 0.33766(16) 0.1088(4) 0.0350(10) Uani 1 1 d . . . . .
H10A H 0.329426 0.334783 0.039386 0.042 Uiso 1 1 calc R U . . .
H10B H 0.260084 0.346570 0.105021 0.042 Uiso 1 1 calc R U . . .
H10C H 0.330945 0.306112 0.144491 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5715(4) 0.44576(18) 0.3653(3) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.6148(4) 0.48240(18) 0.4412(4) 0.0295(11) Uani 1 1 d . . . . .
H2 H 0.668730 0.472436 0.491466 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5816(4) 0.53301(18) 0.4458(4) 0.0291(11) Uani 1 1 d . . . . .
H3 H 0.611802 0.557641 0.499054 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5038(4) 0.54716(17) 0.3717(4) 0.0278(11) Uani 1 1 d . . . . .
H4 H 0.480617 0.582035 0.373839 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4585(4) 0.51140(17) 0.2937(3) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.3911(4) 0.32472(18) 0.4034(4) 0.0298(11) Uani 1 1 d . . . . .
H6 H 0.328590 0.317318 0.377725 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4418(4) 0.3097(2) 0.5061(4) 0.0342(12) Uani 1 1 d . . . . .
H7 H 0.421847 0.290834 0.562869 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5271(4) 0.32843(18) 0.5066(4) 0.0298(11) Uani 1 1 d . . . . .
H8 H 0.577761 0.325177 0.566367 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5465(4) 0.34401(18) 0.0729(4) 0.0286(11) Uani 1 1 d . . . . .
H9 H 0.505046 0.339999 0.004277 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6363(4) 0.3283(2) 0.0944(4) 0.0360(12) Uani 1 1 d . . . . .
H10 H 0.668290 0.312056 0.045016 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6690(4) 0.34156(19) 0.2039(4) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.729106 0.335799 0.243791 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3905(4) 0.4520(2) -0.0387(4) 0.0324(12) Uani 1 1 d . . . . .
H12 H 0.403143 0.420771 -0.075542 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3730(4) 0.5014(2) -0.0879(4) 0.0354(12) Uani 1 1 d . . . . .
H13 H 0.371493 0.510589 -0.162635 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3584(4) 0.5341(2) -0.0052(4) 0.0320(11) Uani 1 1 d . . . . .
H14 H 0.344251 0.570715 -0.013000 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2299(4) 0.4195(2) 0.2975(4) 0.0339(11) Uani 1 1 d . . . . .
H15 H 0.217459 0.382942 0.305477 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1846(4) 0.4602(2) 0.3354(5) 0.0403(13) Uani 1 1 d . . . . .
H16 H 0.136054 0.457675 0.373033 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2255(4) 0.5060(2) 0.3066(4) 0.0331(11) Uani 1 1 d . . . . .
H17 H 0.209971 0.541156 0.322481 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7058(3) 0.37208(19) 0.4360(4) 0.0274(10) Uani 1 1 d . . . . .
C19 C 0.7767(4) 0.4072(2) 0.4354(5) 0.0346(12) Uani 1 1 d . . . . .
H19 H 0.763945 0.439869 0.397110 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8665(4) 0.3963(2) 0.4892(5) 0.0383(13) Uani 1 1 d . . . . .
C21 C 0.8849(4) 0.3483(2) 0.5422(5) 0.0402(13) Uani 1 1 d . . . . .
H21 H 0.945268 0.340609 0.578952 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8181(4) 0.3111(2) 0.5436(4) 0.0355(12) Uani 1 1 d . . . . .
C23 C 0.7296(4) 0.32329(19) 0.4893(4) 0.0308(11) Uani 1 1 d . . . . .
H23 H 0.683649 0.297523 0.488316 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9401(5) 0.4359(3) 0.4880(8) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.972757 0.442706 0.563778 0.096 Uiso 1 1 calc R U . . .
H24B H 0.913471 0.468983 0.454646 0.096 Uiso 1 1 calc R U . . .
H24C H 0.982132 0.421846 0.444760 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8387(4) 0.2583(2) 0.6008(5) 0.0462(15) Uani 1 1 d . . . . .
H25A H 0.807402 0.255996 0.662362 0.069 Uiso 1 1 calc R U . . .
H25B H 0.904073 0.255111 0.629020 0.069 Uiso 1 1 calc R U . . .
H25C H 0.817898 0.229676 0.548249 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3348(4) 0.58791(18) 0.1971(4) 0.0293(11) Uani 1 1 d . . . . .
C27 C 0.3997(4) 0.62899(19) 0.2045(4) 0.0283(11) Uani 1 1 d . . . . .
H27 H 0.462056 0.620003 0.217232 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3746(4) 0.68239(18) 0.1937(4) 0.0301(11) Uani 1 1 d . . . . .
C29 C 0.2831(4) 0.69515(18) 0.1718(4) 0.0318(11) Uani 1 1 d . . . . .
H29 H 0.265351 0.731323 0.166441 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2184(4) 0.6567(2) 0.1580(4) 0.0368(12) Uani 1 1 d . . . . .
C31 C 0.2438(4) 0.6033(2) 0.1686(4) 0.0324(11) Uani 1 1 d . . . . .
H31 H 0.198117 0.576789 0.156084 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4458(4) 0.7249(2) 0.2033(4) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.505937 0.708875 0.225699 0.055 Uiso 1 1 calc R U . . .
H32B H 0.437008 0.750965 0.258704 0.055 Uiso 1 1 calc R U . . .
H32C H 0.440762 0.742477 0.131780 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1184(4) 0.6704(3) 0.1324(6) 0.0501(16) Uani 1 1 d . . . . .
H33A H 0.093268 0.664138 0.198012 0.075 Uiso 1 1 calc R U . . .
H33B H 0.086760 0.648073 0.071663 0.075 Uiso 1 1 calc R U . . .
H33C H 0.110558 0.707742 0.111002 0.075 Uiso 1 1 calc R U . . .
B1 B 0.6031(4) 0.3840(2) 0.3664(4) 0.0248(11) Uani 1 1 d . . . . .
B2 B 0.3629(4) 0.5258(2) 0.2085(4) 0.0283(12) Uani 1 1 d . . . . .
S1 S 0.70899(11) 0.68889(5) 0.21964(11) 0.0400(3) Uani 1 1 d D . . . .
S2 S 0.86304(11) 0.74865(6) 0.22335(14) 0.0481(4) Uani 1 1 d D . . . .
F1 F 0.7038(10) 0.6180(5) 0.3780(13) 0.090(3) Uani 0.494(17) 1 d D U P A 1
F1A F 0.6728(8) 0.6056(4) 0.3136(13) 0.090(3) Uani 0.506(17) 1 d D U P A 2
F2 F 0.8342(8) 0.6383(6) 0.3612(9) 0.065(3) Uani 0.494(17) 1 d D U P A 1
F2A F 0.8087(12) 0.6368(7) 0.3848(11) 0.096(4) Uani 0.506(17) 1 d D U P A 2
F3 F 0.7585(13) 0.5865(5) 0.2449(14) 0.083(4) Uani 0.494(17) 1 d D U P A 1
F3A F 0.7797(13) 0.5968(5) 0.2261(13) 0.085(4) Uani 0.506(17) 1 d D U P A 2
F4 F 0.9686(11) 0.7979(7) 0.1232(12) 0.119(4) Uani 0.63(3) 1 d D U P B 1
F4A F 0.931(2) 0.8138(7) 0.0982(18) 0.113(4) Uani 0.37(3) 1 d D U P B 2
F5 F 0.9139(11) 0.7272(6) 0.0396(13) 0.113(4) Uani 0.63(3) 1 d D U P B 1
F5A F 0.9358(19) 0.7306(9) 0.055(2) 0.115(5) Uani 0.37(3) 1 d D U P B 2
F6 F 0.8279(11) 0.7962(8) 0.0333(12) 0.123(4) Uani 0.63(3) 1 d D U P B 1
F6A F 0.8096(12) 0.7719(13) 0.0196(17) 0.117(5) Uani 0.37(3) 1 d D U P B 2
O1 O 0.6395(4) 0.66977(19) 0.1313(4) 0.0638(14) Uani 1 1 d . . . . .
O2 O 0.6821(3) 0.72346(17) 0.2979(3) 0.0483(11) Uani 1 1 d . . . . .
O3 O 0.8275(4) 0.79535(18) 0.2633(5) 0.0637(13) Uani 1 1 d . . . . .
O4 O 0.9412(4) 0.7247(3) 0.2863(5) 0.0842(19) Uani 1 1 d . . . . .
N11 N 0.7868(4) 0.7068(3) 0.1677(5) 0.0591(15) Uani 1 1 d . . . . .
C34 C 0.7503(6) 0.6292(3) 0.2967(7) 0.067(2) Uani 1 1 d D U . . .
C35 C 0.8926(7) 0.7673(5) 0.0963(10) 0.099(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.157(4) . ?
Mo1 N2 2.162(4) . ?
Mo1 N4 2.135(4) . ?
Mo1 N6 2.129(4) . ?
Mo1 N8 2.162(4) . ?
Mo1 N10 2.232(4) . ?
N1 C1 1.379(6) . ?
N1 C5 1.377(6) . ?
N2 N3 1.367(6) . ?
N2 C6 1.328(7) . ?
N3 C8 1.346(6) . ?
N3 B1 1.572(7) . ?
N4 N5 1.356(5) . ?
N4 C9 1.331(6) . ?
N5 C11 1.332(7) . ?
N5 B1 1.594(6) . ?
N6 N7 1.371(5) . ?
N6 C12 1.325(6) . ?
N7 C14 1.345(6) . ?
N7 B2 1.577(6) . ?
N8 N9 1.377(5) . ?
N8 C15 1.333(7) . ?
N9 C17 1.347(7) . ?
N9 B2 1.567(7) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
C1 C2 1.382(6) . ?
C1 B1 1.630(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(6) . ?
C5 B2 1.641(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.373(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(7) . ?
C18 C23 1.408(7) . ?
C18 B1 1.637(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(8) . ?
C20 C21 1.378(8) . ?
C20 C24 1.497(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(8) . ?
C22 C23 1.398(7) . ?
C22 C25 1.511(7) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(7) . ?
C26 C31 1.402(8) . ?
C26 B2 1.622(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(6) . ?
C28 C29 1.390(8) . ?
C28 C32 1.506(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(8) . ?
C30 C31 1.401(7) . ?
C30 C33 1.517(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 O1 1.432(5) . ?
S1 O2 1.426(4) . ?
S1 N11 1.524(6) . ?
S1 C34 1.823(8) . ?
S2 O3 1.427(5) . ?
S2 O4 1.408(5) . ?
S2 N11 1.607(6) . ?
S2 C35 1.787(10) . ?
F1 C34 1.373(13) . ?
F1A C34 1.368(13) . ?
F2 C34 1.369(12) . ?
F2A C34 1.266(12) . ?
F3 C34 1.272(12) . ?
F3A C34 1.339(13) . ?
F4 C35 1.366(15) . ?
F4A C35 1.308(17) . ?
F5 C35 1.310(15) . ?
F5A C35 1.300(18) . ?
F6 C35 1.333(13) . ?
F6A C35 1.410(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N2 87.29(14) . . ?
N1 Mo1 N8 87.59(15) . . ?
N1 Mo1 N10 178.01(16) . . ?
N2 Mo1 N8 95.25(16) . . ?
N2 Mo1 N10 91.71(15) . . ?
N4 Mo1 N1 88.99(15) . . ?
N4 Mo1 N2 83.43(15) . . ?
N4 Mo1 N8 176.40(14) . . ?
N4 Mo1 N10 92.60(16) . . ?
N6 Mo1 N1 86.35(14) . . ?
N6 Mo1 N2 173.51(15) . . ?
N6 Mo1 N4 95.19(15) . . ?
N6 Mo1 N8 85.76(16) . . ?
N6 Mo1 N10 94.68(15) . . ?
N8 Mo1 N10 90.79(16) . . ?
C1 N1 Mo1 118.7(3) . . ?
C5 N1 Mo1 118.6(3) . . ?
C5 N1 C1 122.0(4) . . ?
N3 N2 Mo1 119.5(3) . . ?
C6 N2 Mo1 131.9(4) . . ?
C6 N2 N3 107.3(4) . . ?
N2 N3 B1 118.8(3) . . ?
C8 N3 N2 108.2(4) . . ?
C8 N3 B1 132.6(4) . . ?
N5 N4 Mo1 117.9(3) . . ?
C9 N4 Mo1 134.0(3) . . ?
C9 N4 N5 108.1(4) . . ?
N4 N5 B1 121.7(4) . . ?
C11 N5 N4 108.4(4) . . ?
C11 N5 B1 129.9(4) . . ?
N7 N6 Mo1 117.5(3) . . ?
C12 N6 Mo1 135.0(3) . . ?
C12 N6 N7 107.6(4) . . ?
N6 N7 B2 122.5(4) . . ?
C14 N7 N6 108.0(4) . . ?
C14 N7 B2 129.3(4) . . ?
N9 N8 Mo1 119.2(3) . . ?
C15 N8 Mo1 132.1(3) . . ?
C15 N8 N9 107.1(4) . . ?
N8 N9 B2 119.4(4) . . ?
C17 N9 N8 108.1(4) . . ?
C17 N9 B2 132.2(4) . . ?
Mo1 N10 H10A 109.5 . . ?
Mo1 N10 H10B 109.5 . . ?
Mo1 N10 H10C 109.5 . . ?
H10A N10 H10B 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
N1 C1 C2 118.2(4) . . ?
N1 C1 B1 118.7(4) . . ?
C2 C1 B1 122.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 118.0(4) . . ?
N1 C5 B2 119.1(4) . . ?
C4 C5 B2 122.7(4) . . ?
N2 C6 H6 124.7 . . ?
N2 C6 C7 110.5(5) . . ?
C7 C6 H6 124.7 . . ?
C6 C7 H7 127.9 . . ?
C8 C7 C6 104.2(5) . . ?
C8 C7 H7 127.9 . . ?
N3 C8 C7 109.7(5) . . ?
N3 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
N4 C9 H9 125.2 . . ?
N4 C9 C10 109.5(4) . . ?
C10 C9 H9 125.2 . . ?
C9 C10 H10 127.7 . . ?
C11 C10 C9 104.6(5) . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 109.3(5) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N6 C12 H12 125.0 . . ?
N6 C12 C13 110.1(5) . . ?
C13 C12 H12 125.0 . . ?
C12 C13 H13 127.5 . . ?
C14 C13 C12 104.9(4) . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 109.4(4) . . ?
N7 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
N8 C15 H15 124.5 . . ?
N8 C15 C16 111.1(5) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.7 . . ?
C15 C16 C17 104.6(5) . . ?
C17 C16 H16 127.7 . . ?
N9 C17 C16 109.1(5) . . ?
N9 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
C19 C18 C23 116.0(5) . . ?
C19 C18 B1 121.7(4) . . ?
C23 C18 B1 121.9(4) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C24 120.6(5) . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 C24 121.0(6) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.2(5) . . ?
C21 C22 C25 121.7(5) . . ?
C23 C22 C25 120.1(5) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.8(5) . . ?
C22 C23 H23 118.6 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B2 122.5(5) . . ?
C31 C26 C27 116.3(4) . . ?
C31 C26 B2 120.9(5) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C32 120.3(5) . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 C32 121.0(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 C33 121.5(5) . . ?
C31 C30 C33 118.6(5) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.7(5) . . ?
C30 C31 H31 119.2 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 B1 N5 107.5(4) . . ?
N3 B1 C1 105.2(4) . . ?
N3 B1 C18 113.4(4) . . ?
N5 B1 C1 110.9(4) . . ?
N5 B1 C18 104.6(4) . . ?
C1 B1 C18 115.0(4) . . ?
N7 B2 C5 109.2(4) . . ?
N7 B2 C26 106.5(4) . . ?
N9 B2 N7 109.1(4) . . ?
N9 B2 C5 104.0(4) . . ?
N9 B2 C26 111.2(4) . . ?
C26 B2 C5 116.7(4) . . ?
O1 S1 N11 106.5(3) . . ?
O1 S1 C34 103.7(3) . . ?
O2 S1 O1 117.3(3) . . ?
O2 S1 N11 117.5(3) . . ?
O2 S1 C34 105.3(3) . . ?
N11 S1 C34 104.9(4) . . ?
O3 S2 N11 113.8(3) . . ?
O3 S2 C35 105.7(5) . . ?
O4 S2 O3 119.8(4) . . ?
O4 S2 N11 113.4(4) . . ?
O4 S2 C35 105.3(5) . . ?
N11 S2 C35 94.8(5) . . ?
S1 N11 S2 124.1(4) . . ?
F1 C34 S1 112.5(7) . . ?
F1A C34 S1 103.3(7) . . ?
F2 C34 S1 109.9(8) . . ?
F2 C34 F1 99.2(9) . . ?
F2A C34 S1 115.2(10) . . ?
F2A C34 F1A 113.5(11) . . ?
F2A C34 F3A 112.9(13) . . ?
F3 C34 S1 119.6(10) . . ?
F3 C34 F1 108.4(10) . . ?
F3 C34 F2 105.0(12) . . ?
F3A C34 S1 106.6(9) . . ?
F3A C34 F1A 104.4(10) . . ?
F4 C35 S2 106.7(10) . . ?
F4A C35 S2 114.4(13) . . ?
F4A C35 F6A 105.4(13) . . ?
F5 C35 S2 113.9(11) . . ?
F5 C35 F4 106.1(11) . . ?
F5 C35 F6 109.9(13) . . ?
F5A C35 S2 113.6(15) . . ?
F5A C35 F4A 112.9(16) . . ?
F5A C35 F6A 104.0(17) . . ?
F6 C35 S2 111.8(9) . . ?
F6 C35 F4 108.0(11) . . ?
F6A C35 S2 105.3(11) . . ?

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 N1 C1 C2 -166.6(4) . . . . ?
Mo1 N1 C1 B1 5.9(6) . . . . ?
Mo1 N1 C5 C4 166.4(4) . . . . ?
Mo1 N1 C5 B2 -8.8(6) . . . . ?
Mo1 N2 N3 C8 165.8(3) . . . . ?
Mo1 N2 N3 B1 -7.7(5) . . . . ?
Mo1 N2 C6 C7 -164.6(3) . . . . ?
Mo1 N4 N5 C11 -179.1(3) . . . . ?
Mo1 N4 N5 B1 2.8(5) . . . . ?
Mo1 N4 C9 C10 179.0(3) . . . . ?
Mo1 N6 N7 C14 178.5(3) . . . . ?
Mo1 N6 N7 B2 2.0(6) . . . . ?
Mo1 N6 C12 C13 -177.9(4) . . . . ?
Mo1 N8 N9 C17 -166.2(3) . . . . ?
Mo1 N8 N9 B2 8.2(5) . . . . ?
Mo1 N8 C15 C16 164.6(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
N1 C1 B1 N3 -64.9(5) . . . . ?
N1 C1 B1 N5 51.1(6) . . . . ?
N1 C1 B1 C18 169.6(4) . . . . ?
N1 C5 B2 N7 -49.6(6) . . . . ?
N1 C5 B2 N9 66.8(5) . . . . ?
N1 C5 B2 C26 -170.4(4) . . . . ?
N2 N3 C8 C7 2.4(5) . . . . ?
N2 N3 B1 N5 -52.7(5) . . . . ?
N2 N3 B1 C1 65.6(5) . . . . ?
N2 N3 B1 C18 -167.9(4) . . . . ?
N2 C6 C7 C8 -0.3(6) . . . . ?
N3 N2 C6 C7 1.7(5) . . . . ?
N4 N5 C11 C10 -0.5(5) . . . . ?
N4 N5 B1 N3 57.1(5) . . . . ?
N4 N5 B1 C1 -57.4(6) . . . . ?
N4 N5 B1 C18 178.0(4) . . . . ?
N4 C9 C10 C11 0.5(6) . . . . ?
N5 N4 C9 C10 -0.9(5) . . . . ?
N6 N7 C14 C13 -0.4(6) . . . . ?
N6 N7 B2 N9 -58.4(6) . . . . ?
N6 N7 B2 C5 54.6(6) . . . . ?
N6 N7 B2 C26 -178.5(4) . . . . ?
N6 C12 C13 C14 -0.3(7) . . . . ?
N7 N6 C12 C13 0.1(6) . . . . ?
N8 N9 C17 C16 -1.3(6) . . . . ?
N8 N9 B2 N7 50.7(5) . . . . ?
N8 N9 B2 C5 -65.7(5) . . . . ?
N8 N9 B2 C26 168.0(4) . . . . ?
N8 C15 C16 C17 -0.4(6) . . . . ?
N9 N8 C15 C16 -0.4(6) . . . . ?
C1 N1 C5 C4 -3.7(7) . . . . ?
C1 N1 C5 B2 -178.9(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C1 B1 N3 107.3(5) . . . . ?
C2 C1 B1 N5 -136.8(5) . . . . ?
C2 C1 B1 C18 -18.3(7) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 N1 1.7(7) . . . . ?
C3 C4 C5 B2 176.7(5) . . . . ?
C4 C5 B2 N7 135.5(5) . . . . ?
C4 C5 B2 N9 -108.2(5) . . . . ?
C4 C5 B2 C26 14.7(7) . . . . ?
C5 N1 C1 C2 3.5(7) . . . . ?
C5 N1 C1 B1 175.9(4) . . . . ?
C6 N2 N3 C8 -2.5(5) . . . . ?
C6 N2 N3 B1 -176.0(4) . . . . ?
C6 C7 C8 N3 -1.3(6) . . . . ?
C8 N3 B1 N5 135.7(5) . . . . ?
C8 N3 B1 C1 -106.0(5) . . . . ?
C8 N3 B1 C18 20.5(7) . . . . ?
C9 N4 N5 C11 0.9(5) . . . . ?
C9 N4 N5 B1 -177.3(4) . . . . ?
C9 C10 C11 N5 0.0(6) . . . . ?
C11 N5 B1 N3 -120.6(5) . . . . ?
C11 N5 B1 C1 124.9(5) . . . . ?
C11 N5 B1 C18 0.2(6) . . . . ?
C12 N6 N7 C14 0.2(6) . . . . ?
C12 N6 N7 B2 -176.4(5) . . . . ?
C12 C13 C14 N7 0.4(7) . . . . ?
C14 N7 B2 N9 125.8(5) . . . . ?
C14 N7 B2 C5 -121.1(6) . . . . ?
C14 N7 B2 C26 5.7(8) . . . . ?
C15 N8 N9 C17 1.1(5) . . . . ?
C15 N8 N9 B2 175.4(4) . . . . ?
C15 C16 C17 N9 1.1(6) . . . . ?
C17 N9 B2 N7 -136.5(5) . . . . ?
C17 N9 B2 C5 107.0(5) . . . . ?
C17 N9 B2 C26 -19.3(7) . . . . ?
C18 C19 C20 C21 1.6(9) . . . . ?
C18 C19 C20 C24 -178.8(6) . . . . ?
C19 C18 C23 C22 3.1(8) . . . . ?
C19 C18 B1 N3 -159.1(5) . . . . ?
C19 C18 B1 N5 84.0(5) . . . . ?
C19 C18 B1 C1 -38.0(7) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 -0.1(9) . . . . ?
C20 C21 C22 C25 179.4(6) . . . . ?
C21 C22 C23 C18 -1.6(8) . . . . ?
C23 C18 C19 C20 -3.1(8) . . . . ?
C23 C18 B1 N3 28.3(6) . . . . ?
C23 C18 B1 N5 -88.5(5) . . . . ?
C23 C18 B1 C1 149.5(5) . . . . ?
C24 C20 C21 C22 -179.5(6) . . . . ?
C25 C22 C23 C18 178.9(5) . . . . ?
C26 C27 C28 C29 -1.9(7) . . . . ?
C26 C27 C28 C32 179.4(4) . . . . ?
C27 C26 C31 C30 -5.7(7) . . . . ?
C27 C26 B2 N7 -88.1(5) . . . . ?
C27 C26 B2 N9 153.1(4) . . . . ?
C27 C26 B2 C5 34.1(7) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C28 C29 C30 C33 -179.1(5) . . . . ?
C29 C30 C31 C26 2.3(8) . . . . ?
C31 C26 C27 C28 5.5(7) . . . . ?
C31 C26 B2 N7 85.6(6) . . . . ?
C31 C26 B2 N9 -33.2(6) . . . . ?
C31 C26 B2 C5 -152.2(5) . . . . ?
C32 C28 C29 C30 176.9(5) . . . . ?
C33 C30 C31 C26 -177.0(5) . . . . ?
B1 N3 C8 C7 174.6(5) . . . . ?
B1 N5 C11 C10 177.4(4) . . . . ?
B1 C1 C2 C3 -173.4(5) . . . . ?
B1 C18 C19 C20 -176.1(5) . . . . ?
B1 C18 C23 C22 176.0(5) . . . . ?
B2 N7 C14 C13 175.9(5) . . . . ?
B2 N9 C17 C16 -174.7(5) . . . . ?
B2 C26 C27 C28 179.5(4) . . . . ?
B2 C26 C31 C30 -179.7(5) . . . . ?
O1 S1 N11 S2 157.7(4) . . . . ?
O1 S1 C34 F1 -89.6(10) . . . . ?
O1 S1 C34 F1A -50.8(9) . . . . ?
O1 S1 C34 F2 160.8(8) . . . . ?
O1 S1 C34 F2A -175.1(13) . . . . ?
O1 S1 C34 F3 39.3(13) . . . . ?
O1 S1 C34 F3A 58.9(10) . . . . ?
O2 S1 N11 S2 23.8(6) . . . . ?
O2 S1 C34 F1 34.1(10) . . . . ?
O2 S1 C34 F1A 72.9(8) . . . . ?
O2 S1 C34 F2 -75.4(9) . . . . ?
O2 S1 C34 F2A -51.3(13) . . . . ?
O2 S1 C34 F3 163.1(12) . . . . ?
O2 S1 C34 F3A -177.4(10) . . . . ?
O3 S2 N11 S1 -47.8(6) . . . . ?
O3 S2 C35 F4 73.0(12) . . . . ?
O3 S2 C35 F4A 41.0(18) . . . . ?
O3 S2 C35 F5 -170.3(11) . . . . ?
O3 S2 C35 F5A 172.6(17) . . . . ?
O3 S2 C35 F6 -45.0(15) . . . . ?
O3 S2 C35 F6A -74.2(16) . . . . ?
O4 S2 N11 S1 93.7(6) . . . . ?
O4 S2 C35 F4 -54.7(12) . . . . ?
O4 S2 C35 F4A -86.7(18) . . . . ?
O4 S2 C35 F5 62.0(12) . . . . ?
O4 S2 C35 F5A 44.9(18) . . . . ?
O4 S2 C35 F6 -172.7(14) . . . . ?
O4 S2 C35 F6A 158.1(16) . . . . ?
N11 S1 C34 F1 158.8(10) . . . . ?
N11 S1 C34 F1A -162.4(8) . . . . ?
N11 S1 C34 F2 49.2(9) . . . . ?
N11 S1 C34 F2A 73.4(13) . . . . ?
N11 S1 C34 F3 -72.3(13) . . . . ?
N11 S1 C34 F3A -52.7(10) . . . . ?
N11 S2 C35 F4 -170.6(12) . . . . ?
N11 S2 C35 F4A 157.4(18) . . . . ?
N11 S2 C35 F5 -53.9(12) . . . . ?
N11 S2 C35 F5A -71.0(18) . . . . ?
N11 S2 C35 F6 71.4(14) . . . . ?
N11 S2 C35 F6A 42.2(16) . . . . ?
C34 S1 N11 S2 -92.8(5) . . . . ?
C35 S2 N11 S1 -157.3(6) . . . . ?

_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_cu_20230921ca749b_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2303940'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H66 B4 Mo2 N19, Al C16 F36 O4, C2'
_chemical_formula_sum            'C84 H66 Al B4 F36 Mo2 N19 O4'
_chemical_formula_weight         2351.65
_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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   15.9395(9)
_cell_length_b                   18.5574(8)
_cell_length_c                   18.9383(9)
_cell_angle_alpha                116.155(2)
_cell_angle_beta                 90.495(2)
_cell_angle_gamma                98.658(2)
_cell_volume                     4953.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.46
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8120.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78183
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14151
_reflns_number_total             16877
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.931
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1661
_refine_ls_number_reflns         16877
_refine_ls_number_restraints     729
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.045
_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)+(0.0851P)²+9.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C74 = C71-C73
 1.586 with sigma of 0.02
 F33-C81
 1.387 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C83 \\sim C84 \\sim C85 \\sim C83D \\sim C84D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C25 \\sim C25D \\sim C19 \\sim C20 \\sim C21 \\sim C19D \\sim C20D \\sim C21D:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C74 \\sim C72 \\sim C73 \\sim C74D \\sim C72D \\sim C73D: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
F31 \\sim F31D \\sim F33 \\sim F33D: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C76 \\sim C77 \\sim C78 \\sim C76D \\sim C77D \\sim C78D: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25 \\sim F26 \\sim
F27: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F19D \\sim F20D \\sim F21D \\sim F22D \\sim F23D \\sim F24D \\sim F25D \\sim
F26D \\sim F27D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C83D)
\\sim Ueq, Uanis(C84D) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C25D) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19D) \\sim Ueq, Uanis(C20D) \\sim Ueq,
Uanis(C21D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74D)
\\sim Ueq, Uanis(C72D) \\sim Ueq, Uanis(C73D) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F10D) \\sim Ueq, Uanis(F11D) \\sim Ueq, Uanis(F12D) \\sim Ueq,
Uanis(F13D) \\sim Ueq, Uanis(F14D) \\sim Ueq, Uanis(F15D) \\sim Ueq,
Uanis(F16D) \\sim Ueq, Uanis(F17D) \\sim Ueq, Uanis(F18D) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F33) \\sim Ueq,
Uanis(F31) \\sim Ueq, Uanis(F31D) \\sim Ueq, Uanis(F33D) \\sim Ueq, Uanis(F32)
\\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F19D) \\sim Ueq, Uanis(F20D) \\sim Ueq, Uanis(F21D) \\sim Ueq,
Uanis(F22D) \\sim Ueq, Uanis(F23D) \\sim Ueq, Uanis(F24D) \\sim Ueq,
Uanis(F25D) \\sim Ueq, Uanis(F26D) \\sim Ueq, Uanis(F27D) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C76D)
\\sim Ueq, Uanis(C77D) \\sim Ueq, Uanis(C78D) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C19D)=Sof(H19D)=Sof(C20D)=Sof(C21D)=Sof(H21D)=Sof(C25D)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(1)
 Sof(C72D)=Sof(C73D)=Sof(C74D)=Sof(F10D)=Sof(F11D)=Sof(F12D)=Sof(F13D)=
 Sof(F14D)=Sof(F15D)=Sof(F16D)=Sof(F17D)=Sof(F18D)=1-FVAR(2)
 Sof(C72)=Sof(C73)=Sof(C74)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F31D)=Sof(F33D)=1-FVAR(3)
 Sof(F33)=Sof(F31)=FVAR(3)
 Sof(C76D)=Sof(C77D)=Sof(C78D)=Sof(F19D)=Sof(F20D)=Sof(F21D)=Sof(F22D)=
 Sof(F23D)=Sof(F24D)=Sof(F25D)=Sof(F26D)=Sof(F27D)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(C76)=Sof(C77)=Sof(C78)=FVAR(4)
 Fixed Sof: C83D(0.25) C84D(0.25) C84(0.5) C83(0.5) C85(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C6(H6), C7(H7), C8(H8),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C20(H20),
  C21(H21), C19D(H19D), C21D(H21D), C27(H27), C29(H29), C31(H31), C35(H35),
 C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C39(H39), C40(H40), C41(H41),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
 C54(H54), C56(H56), C60(H60), C62(H62), C64(H64)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C25D(H25D,H25E,H25F), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.68675(2) 0.58213(2) 0.21394(2) 0.02987(10) Uani 1 1 d . . . . .
Al1 Al 0.35618(9) 0.96978(7) 0.25952(7) 0.0377(3) Uani 1 1 d . . . . .
F1 F 0.0966(3) 0.9544(4) 0.3413(4) 0.1258(18) Uani 1 1 d . U . . .
O1 O 0.2714(2) 0.9919(2) 0.3165(2) 0.0545(8) Uani 1 1 d . . . . .
N1 N 0.5828(2) 0.60544(18) 0.14876(18) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.6108(2) 0.4646(2) 0.1817(2) 0.0363(7) Uani 1 1 d . . . . .
C1 C 0.5009(2) 0.5699(2) 0.1471(2) 0.0308(8) Uani 1 1 d . . . . .
B1 B 0.4784(3) 0.5313(3) 0.2082(3) 0.0384(10) Uani 1 1 d . . . . .
Mo2 Mo 0.86685(2) 0.54288(2) 0.31008(2) 0.03266(10) Uani 1 1 d . . . . .
F2 F 0.1188(3) 1.0694(4) 0.4494(3) 0.1266(19) Uani 1 1 d . U . . .
O2 O 0.3167(3) 0.9096(2) 0.1625(2) 0.0632(10) Uani 1 1 d . . . . .
N3 N 0.5239(2) 0.4533(2) 0.1794(2) 0.0387(8) Uani 1 1 d . . . . .
C2 C 0.4402(3) 0.5631(2) 0.0901(2) 0.0361(9) Uani 1 1 d . . . . .
H2 H 0.383169 0.537996 0.088492 0.043 Uiso 1 1 calc R U . . .
B2 B 0.7048(3) 0.6767(3) 0.0998(3) 0.0351(10) Uani 1 1 d . . . . .
F3 F 0.1428(3) 1.0687(3) 0.3389(3) 0.1118(16) Uani 1 1 d . U . . .
O3 O 0.4186(2) 0.9221(2) 0.2936(2) 0.0535(8) Uani 1 1 d . . . . .
N4 N 0.6074(2) 0.6228(2) 0.3078(2) 0.0361(7) Uani 1 1 d . . . . .
N5 N 0.5218(2) 0.5932(2) 0.2937(2) 0.0399(8) Uani 1 1 d . . . . .
N8 N 0.7416(2) 0.54801(19) 0.10203(19) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.4618(3) 0.5923(2) 0.0363(2) 0.0385(9) Uani 1 1 d . . . . .
H3 H 0.420695 0.585928 -0.003539 0.046 Uiso 1 1 calc R U . . .
B3 B 1.0205(3) 0.6735(3) 0.4423(3) 0.0386(10) Uani 1 1 d . . . . .
F4 F 0.2783(3) 1.1120(3) 0.5226(2) 0.1011(13) Uani 1 1 d . U . . .
O4 O 0.4186(3) 1.0569(2) 0.2652(2) 0.0635(10) Uani 1 1 d . . . . .
C4 C 0.5444(3) 0.6310(2) 0.0410(2) 0.0349(8) Uani 1 1 d . . . . .
H4 H 0.559674 0.652659 0.004883 0.042 Uiso 1 1 calc R U . . .
B4 B 0.9126(4) 0.3641(3) 0.2804(3) 0.0434(11) Uani 1 1 d . . . . .
F5 F 0.2811(3) 1.1585(2) 0.4370(3) 0.0951(13) Uani 1 1 d . U . . .
C5 C 0.6054(3) 0.6387(2) 0.0982(2) 0.0330(8) Uani 1 1 d . . . . .
F6 F 0.3769(2) 1.0927(2) 0.4435(2) 0.0774(10) Uani 1 1 d . U . . .
N9 N 0.7485(2) 0.5976(2) 0.0652(2) 0.0355(7) Uani 1 1 d . . . . .
C9 C 0.6209(3) 0.6799(3) 0.3833(3) 0.0481(11) Uani 1 1 d . . . . .
H9 H 0.674690 0.711102 0.409113 0.058 Uiso 1 1 calc R U . . .
F7 F 0.3190(3) 0.9512(2) 0.4445(2) 0.0840(11) Uani 1 1 d . U . . .
N6 N 0.7476(2) 0.70192(19) 0.2416(2) 0.0343(7) Uani 1 1 d . . . . .
N7 N 0.7465(2) 0.73147(19) 0.1873(2) 0.0351(7) Uani 1 1 d . . . . .
C10 C 0.5449(4) 0.6862(5) 0.4173(3) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.536146 0.721568 0.470184 0.097 Uiso 1 1 calc R U . . .
F8 F 0.2180(3) 0.8750(2) 0.3561(3) 0.1085(15) Uani 1 1 d . U . . .
C11 C 0.4846(4) 0.6313(4) 0.3596(3) 0.0690(17) Uani 1 1 d . . . . .
H11 H 0.425424 0.621689 0.365512 0.083 Uiso 1 1 calc R U . . .
F9 F 0.1884(4) 0.9556(4) 0.4709(3) 0.1250(18) Uani 1 1 d . U . . .
C6 C 0.6327(3) 0.3906(3) 0.1538(3) 0.0460(10) Uani 1 1 d . . . . .
H6 H 0.689640 0.380584 0.150438 0.055 Uiso 1 1 calc R U . . .
N11 N 0.9779(2) 0.51602(19) 0.36448(19) 0.0330(7) Uani 1 1 d . . . . .
N12 N 0.9535(2) 0.6375(2) 0.3041(2) 0.0370(7) Uani 1 1 d . . . . .
C7 C 0.5614(4) 0.3310(3) 0.1306(3) 0.0577(13) Uani 1 1 d . . . . .
H7 H 0.559205 0.273701 0.108457 0.069 Uiso 1 1 calc R U . . .
N13 N 1.0113(2) 0.6872(2) 0.3665(2) 0.0381(8) Uani 1 1 d . . . . .
C8 C 0.4936(3) 0.3728(3) 0.1466(3) 0.0505(11) Uani 1 1 d . . . . .
H8 H 0.435115 0.348594 0.136045 0.061 Uiso 1 1 calc R U . . .
N14 N 0.8587(2) 0.6318(2) 0.4303(2) 0.0359(7) Uani 1 1 d . . . . .
N15 N 0.9303(2) 0.6809(2) 0.4779(2) 0.0367(7) Uani 1 1 d . . . . .
N18 N 0.9056(2) 0.4522(2) 0.2062(2) 0.0401(8) Uani 1 1 d . . . . .
C12 C 0.7903(3) 0.7612(3) 0.3072(3) 0.0448(10) Uani 1 1 d . . . . .
H12 H 0.800719 0.756826 0.354506 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8170(3) 0.8292(3) 0.2971(3) 0.0550(13) Uani 1 1 d . . . . .
H13 H 0.848715 0.879780 0.334534 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7881(3) 0.8088(3) 0.2213(3) 0.0471(11) Uani 1 1 d . . . . .
H14 H 0.796236 0.843750 0.196523 0.057 Uiso 1 1 calc R U . . .
N19 N 0.9141(2) 0.3791(2) 0.2044(2) 0.0430(8) Uani 1 1 d . . . . .
C15 C 0.7665(3) 0.4784(2) 0.0520(2) 0.0382(9) Uani 1 1 d . . . . .
H15 H 0.768915 0.433224 0.062607 0.046 Uiso 1 1 calc R U . . .
N16 N 0.7914(2) 0.4442(2) 0.3237(2) 0.0430(8) Uani 1 1 d . . . . .
N17 N 0.8236(2) 0.3769(2) 0.3154(2) 0.0441(9) Uani 1 1 d . . . . .
C16 C 0.7879(3) 0.4820(3) -0.0165(3) 0.0468(11) Uani 1 1 d . . . . .
H16 H 0.807492 0.440978 -0.061296 0.056 Uiso 1 1 calc R U . . .
C72 C 0.3079(10) 0.7994(9) 0.0379(7) 0.085(4) Uani 0.587(14) 1 d . U P A 1
C73 C 0.2066(12) 0.7945(9) 0.1355(9) 0.100(5) Uani 0.587(14) 1 d D U P A 1
C74 C 0.1984(9) 0.8903(9) 0.0755(10) 0.089(4) Uani 0.587(14) 1 d D U P A 1
F10 F 0.3483(8) 0.7479(8) 0.0561(7) 0.104(4) Uani 0.587(14) 1 d . U P A 1
F11 F 0.2579(10) 0.7495(8) -0.0259(8) 0.107(4) Uani 0.587(14) 1 d . U P A 1
F12 F 0.3697(16) 0.8521(11) 0.0186(10) 0.108(5) Uani 0.587(14) 1 d . U P A 1
F13 F 0.2716(8) 0.7787(6) 0.1804(8) 0.099(4) Uani 0.587(14) 1 d . U P A 1
F14 F 0.1676(11) 0.7249(10) 0.0844(10) 0.142(6) Uani 0.587(14) 1 d . U P A 1
F15 F 0.1483(9) 0.8372(8) 0.1833(7) 0.114(5) Uani 0.587(14) 1 d . U P A 1
F16 F 0.1374(11) 0.8390(11) 0.0258(9) 0.128(6) Uani 0.587(14) 1 d . U P A 1
F17 F 0.2438(10) 0.9197(7) 0.0296(7) 0.120(4) Uani 0.587(14) 1 d . U P A 1
F18 F 0.1693(11) 0.9449(8) 0.1414(9) 0.088(3) Uani 0.587(14) 1 d . U P A 1
C72D C 0.2935(17) 0.8464(15) 0.0248(13) 0.092(6) Uani 0.413(14) 1 d . U P A 2
C73D C 0.1712(14) 0.8711(12) 0.1138(14) 0.086(5) Uani 0.413(14) 1 d . U P A 2
C74D C 0.2673(16) 0.7658(14) 0.1062(14) 0.097(6) Uani 0.413(14) 1 d . U P A 2
F10D F 0.3754(18) 0.8293(18) 0.0322(15) 0.120(9) Uani 0.413(14) 1 d . U P A 2
F11D F 0.289(2) 0.897(2) 0.0097(18) 0.199(13) Uani 0.413(14) 1 d . U P A 2
F12D F 0.2543(19) 0.7805(14) -0.0356(12) 0.128(7) Uani 0.413(14) 1 d . U P A 2
F13D F 0.1189(13) 0.8238(11) 0.0538(11) 0.100(6) Uani 0.413(14) 1 d . U P A 2
F14D F 0.1330(19) 0.859(2) 0.1605(19) 0.168(11) Uani 0.413(14) 1 d . U P A 2
F15D F 0.182(2) 0.9541(19) 0.1163(18) 0.136(11) Uani 0.413(14) 1 d . U P A 2
F16D F 0.2009(14) 0.7151(11) 0.0611(14) 0.120(7) Uani 0.413(14) 1 d . U P A 2
F17D F 0.3204(17) 0.7370(14) 0.0883(17) 0.153(9) Uani 0.413(14) 1 d . U P A 2
F18D F 0.227(2) 0.7840(18) 0.187(2) 0.180(12) Uani 0.413(14) 1 d . U P A 2
C17 C 0.7749(3) 0.5575(3) -0.0069(3) 0.0441(10) Uani 1 1 d . . . . .
H17 H 0.783156 0.577748 -0.044892 0.053 Uiso 1 1 calc R U . . .
N10 N 0.7746(2) 0.56242(18) 0.26433(19) 0.0322(7) Uani 1 1 d . . . . .
C83D C 0.542(2) 0.492(2) 0.501(2) 0.105(8) Uani 0.25 1 d . U P B -1
C84D C 0.393(2) 0.453(2) 0.435(2) 0.107(9) Uani 0.25 1 d . U P B -1
C18 C 0.3782(3) 0.5109(3) 0.2201(3) 0.0459(10) Uani 1 1 d . . . . .
C22 C 0.2372(4) 0.5491(5) 0.2382(4) 0.0684(16) Uani 1 1 d . . . . .
C23 C 0.3219(3) 0.5608(3) 0.2209(3) 0.0509(11) Uani 1 1 d . . . . .
H23 H 0.341457 0.605019 0.209233 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1799(6) 0.6067(7) 0.2393(5) 0.125(4) Uani 1 1 d . . . . .
H24A H 0.128527 0.575808 0.203851 0.187 Uiso 1 1 calc R U . . .
H24B H 0.209881 0.645226 0.221682 0.187 Uiso 1 1 calc R U . . .
H24C H 0.163932 0.636754 0.293112 0.187 Uiso 1 1 calc R U . . .
C19 C 0.2770(9) 0.4500(9) 0.2865(11) 0.065(4) Uani 0.474(15) 1 d . U P C 1
C20 C 0.3573(9) 0.4634(9) 0.2625(10) 0.052(3) Uani 0.474(15) 1 d . U P C 1
H20 H 0.400892 0.440050 0.274806 0.063 Uiso 0.474(15) 1 calc R U P C 1
C21 C 0.2142(10) 0.4890(9) 0.2719(11) 0.058(4) Uani 0.474(15) 1 d . U P C 1
H21 H 0.157174 0.477458 0.283288 0.069 Uiso 0.474(15) 1 calc R U P C 1
C25 C 0.2583(13) 0.3922(14) 0.3244(16) 0.113(7) Uani 0.474(15) 1 d . U P C 1
H25A H 0.200416 0.361178 0.306408 0.170 Uiso 0.474(15) 1 calc R U P C 1
H25B H 0.263186 0.423950 0.381985 0.170 Uiso 0.474(15) 1 calc R U P C 1
H25C H 0.299240 0.354587 0.309144 0.170 Uiso 0.474(15) 1 calc R U P C 1
C19D C 0.3398(9) 0.4405(8) 0.2232(10) 0.062(3) Uani 0.526(15) 1 d . U P C 2
H19D H 0.372353 0.399438 0.216576 0.074 Uiso 0.526(15) 1 calc R U P C 2
C20D C 0.2531(9) 0.4290(9) 0.2362(11) 0.083(4) Uani 0.526(15) 1 d . U P C 2
C21D C 0.2045(12) 0.4876(12) 0.2358(11) 0.082(5) Uani 0.526(15) 1 d . U P C 2
H21D H 0.144180 0.475955 0.233479 0.099 Uiso 0.526(15) 1 calc R U P C 2
C25D C 0.2177(13) 0.3527(11) 0.2485(16) 0.138(8) Uani 0.526(15) 1 d . U P C 2
H25D H 0.158306 0.332642 0.226399 0.207 Uiso 0.526(15) 1 calc R U P C 2
H25E H 0.220842 0.367631 0.305058 0.207 Uiso 0.526(15) 1 calc R U P C 2
H25F H 0.251740 0.309966 0.221737 0.207 Uiso 0.526(15) 1 calc R U P C 2
C26 C 0.7269(3) 0.7320(3) 0.0542(3) 0.0413(10) Uani 1 1 d . . . . .
C27 C 0.8070(3) 0.7442(3) 0.0294(4) 0.0585(13) Uani 1 1 d . . . . .
H27 H 0.848004 0.713995 0.034153 0.070 Uiso 1 1 calc R U . . .
F28 F 0.4270(5) 1.0321(3) 0.1061(3) 0.145(2) Uani 1 1 d . U . . .
C28 C 0.8304(4) 0.7988(4) -0.0022(4) 0.0695(17) Uani 1 1 d . . . . .
F29 F 0.5387(5) 1.0413(5) 0.1638(4) 0.170(3) Uani 1 1 d . U . . .
C29 C 0.7709(4) 0.8420(3) -0.0094(3) 0.0633(15) Uani 1 1 d . . . . .
H29 H 0.785312 0.877896 -0.032609 0.076 Uiso 1 1 calc R U . . .
F30 F 0.5137(4) 1.1411(3) 0.1449(3) 0.1228(17) Uani 1 1 d . U . . .
C30 C 0.6909(4) 0.8348(3) 0.0162(3) 0.0497(11) Uani 1 1 d . . . . .
F33 F 0.3419(5) 1.1990(5) 0.3068(5) 0.123(3) Uani 0.759(13) 1 d D U P D 1
F31 F 0.2990(5) 1.0923(5) 0.1943(8) 0.135(5) Uani 0.759(13) 1 d . U P D 1
F31D F 0.3329(15) 1.0771(16) 0.1403(11) 0.102(8) Uani 0.241(13) 1 d . U P D 2
F33D F 0.2887(13) 1.1315(16) 0.2634(15) 0.092(7) Uani 0.241(13) 1 d . U P D 2
C31 C 0.6707(3) 0.7798(3) 0.0481(2) 0.0405(9) Uani 1 1 d . . . . .
H31 H 0.615840 0.774939 0.066443 0.049 Uiso 1 1 calc R U . . .
F32 F 0.3703(4) 1.1974(3) 0.2005(4) 0.134(2) Uani 1 1 d . U . . .
C32 C 0.6275(4) 0.8846(4) 0.0120(4) 0.0654(15) Uani 1 1 d . . . . .
H32A H 0.655369 0.927045 -0.001543 0.098 Uiso 1 1 calc R U . . .
H32B H 0.604107 0.909925 0.063325 0.098 Uiso 1 1 calc R U . . .
H32C H 0.581298 0.849367 -0.028472 0.098 Uiso 1 1 calc R U . . .
C33 C 0.9187(5) 0.8103(6) -0.0282(7) 0.124(4) Uani 1 1 d . . . . .
H33A H 0.923239 0.764374 -0.079295 0.186 Uiso 1 1 calc R U . . .
H33B H 0.960909 0.812898 0.011071 0.186 Uiso 1 1 calc R U . . .
H33C H 0.929071 0.861138 -0.033373 0.186 Uiso 1 1 calc R U . . .
F34 F 0.4843(5) 1.2034(3) 0.3757(3) 0.149(3) Uani 1 1 d . U . . .
C34 C 1.0318(2) 0.5797(2) 0.4213(2) 0.0336(8) Uani 1 1 d . . . . .
F35 F 0.5138(4) 1.2524(3) 0.2962(4) 0.154(2) Uani 1 1 d . U . . .
C35 C 1.0900(3) 0.5639(3) 0.4658(3) 0.0383(9) Uani 1 1 d . . . . .
H35 H 1.127951 0.607933 0.505678 0.046 Uiso 1 1 calc R U . . .
F36 F 0.5816(4) 1.1585(5) 0.2978(6) 0.193(3) Uani 1 1 d . U . . .
C36 C 1.0930(3) 0.4849(3) 0.4526(3) 0.0401(9) Uani 1 1 d . . . . .
H36 H 1.131800 0.474229 0.483707 0.048 Uiso 1 1 calc R U . . .
C37 C 1.0389(3) 0.4224(3) 0.3936(2) 0.0376(9) Uani 1 1 d . . . . .
H37 H 1.040825 0.367919 0.383753 0.045 Uiso 1 1 calc R U . . .
C38 C 0.9817(3) 0.4367(2) 0.3481(2) 0.0352(9) Uani 1 1 d . . . . .
C42 C 0.7937(3) 0.6457(3) 0.4760(3) 0.0414(10) Uani 1 1 d . . . . .
H42 H 0.736080 0.620338 0.458123 0.050 Uiso 1 1 calc R U . . .
C43 C 0.8215(3) 0.7017(3) 0.5524(3) 0.0485(11) Uani 1 1 d . . . . .
H43 H 0.788392 0.721860 0.596346 0.058 Uiso 1 1 calc R U . . .
C44 C 0.9076(3) 0.7218(3) 0.5510(3) 0.0427(10) Uani 1 1 d . . . . .
H44 H 0.945477 0.759184 0.595338 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9583(3) 0.6694(3) 0.2522(3) 0.0454(10) Uani 1 1 d . . . . .
H39 H 0.924605 0.647297 0.203326 0.055 Uiso 1 1 calc R U . . .
C40 C 1.0197(3) 0.7391(3) 0.2809(3) 0.0522(12) Uani 1 1 d . . . . .
H40 H 1.036564 0.773055 0.256029 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0510(3) 0.7488(3) 0.3531(3) 0.0493(11) Uani 1 1 d . . . . .
H41 H 1.093766 0.791976 0.387839 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7176(3) 0.4408(3) 0.3564(4) 0.0571(13) Uani 1 1 d . . . . .
H45 H 0.680389 0.479259 0.367537 0.068 Uiso 1 1 calc R U . . .
C46 C 0.7029(4) 0.3745(4) 0.3717(4) 0.0674(15) Uani 1 1 d . . . . .
H46 H 0.655873 0.358956 0.395506 0.081 Uiso 1 1 calc R U . . .
C47 C 0.7710(3) 0.3357(3) 0.3451(3) 0.0574(13) Uani 1 1 d . . . . .
H47 H 0.779674 0.287160 0.347409 0.069 Uiso 1 1 calc R U . . .
C48 C 0.9279(3) 0.4504(3) 0.1384(3) 0.0490(11) Uani 1 1 d . . . . .
H48 H 0.928319 0.493826 0.124545 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9506(4) 0.3763(4) 0.0909(3) 0.0628(14) Uani 1 1 d . . . . .
H49 H 0.969200 0.358764 0.039311 0.075 Uiso 1 1 calc R U . . .
C50 C 0.9404(4) 0.3331(3) 0.1344(3) 0.0599(14) Uani 1 1 d . . . . .
H50 H 0.950600 0.278966 0.117308 0.072 Uiso 1 1 calc R U . . .
C51 C 1.0994(3) 0.7411(3) 0.4975(3) 0.0440(10) Uani 1 1 d . . . . .
C52 C 1.0943(4) 0.8176(3) 0.5578(3) 0.0580(13) Uani 1 1 d . . . . .
H52 H 1.039811 0.831555 0.571639 0.070 Uiso 1 1 calc R U . . .
C53 C 1.1672(4) 0.8748(3) 0.5988(3) 0.0657(15) Uani 1 1 d . . . . .
C54 C 1.2464(4) 0.8552(3) 0.5774(3) 0.0639(15) Uani 1 1 d . . . . .
H54 H 1.296044 0.893009 0.606046 0.077 Uiso 1 1 calc R U . . .
C55 C 1.2549(3) 0.7816(3) 0.5151(3) 0.0547(12) Uani 1 1 d . . . . .
C56 C 1.1815(3) 0.7259(3) 0.4771(3) 0.0465(10) Uani 1 1 d . . . . .
H56 H 1.187168 0.674797 0.434970 0.056 Uiso 1 1 calc R U . . .
C57 C 1.3415(4) 0.7617(4) 0.4882(4) 0.0751(17) Uani 1 1 d . . . . .
H57A H 1.341444 0.745068 0.431329 0.113 Uiso 1 1 calc R U . . .
H57B H 1.353649 0.717187 0.499044 0.113 Uiso 1 1 calc R U . . .
H57C H 1.385265 0.809997 0.516645 0.113 Uiso 1 1 calc R U . . .
C58 C 1.1578(6) 0.9576(4) 0.6638(5) 0.106(3) Uani 1 1 d . . . . .
H58A H 1.192981 1.000512 0.655000 0.158 Uiso 1 1 calc R U . . .
H58B H 1.176191 0.961528 0.715058 0.158 Uiso 1 1 calc R U . . .
H58C H 1.097957 0.964329 0.663321 0.158 Uiso 1 1 calc R U . . .
C59 C 0.9241(4) 0.2701(3) 0.2501(3) 0.0526(12) Uani 1 1 d . . . . .
C60 C 0.8534(4) 0.2073(3) 0.2145(4) 0.0694(16) Uani 1 1 d . . . . .
H60 H 0.798707 0.221775 0.214002 0.083 Uiso 1 1 calc R U . . .
C61 C 0.8600(5) 0.1251(4) 0.1798(4) 0.085(2) Uani 1 1 d . . . . .
C62 C 0.9385(6) 0.1049(4) 0.1797(4) 0.085(2) Uani 1 1 d . . . . .
H62 H 0.943356 0.048874 0.156734 0.102 Uiso 1 1 calc R U . . .
C63 C 1.0124(5) 0.1632(4) 0.2119(4) 0.0718(17) Uani 1 1 d . . . . .
C64 C 1.0026(4) 0.2453(3) 0.2470(3) 0.0566(13) Uani 1 1 d . . . . .
H64 H 1.052018 0.285928 0.269649 0.068 Uiso 1 1 calc R U . . .
C65 C 1.0995(5) 0.1407(5) 0.2104(4) 0.092(2) Uani 1 1 d . . . . .
H65A H 1.099429 0.086811 0.166323 0.138 Uiso 1 1 calc R U . . .
H65B H 1.114357 0.139490 0.260152 0.138 Uiso 1 1 calc R U . . .
H65C H 1.141455 0.181156 0.203747 0.138 Uiso 1 1 calc R U . . .
C66 C 0.7803(7) 0.0604(4) 0.1431(7) 0.132(4) Uani 1 1 d . . . . .
H66A H 0.755625 0.064987 0.098023 0.198 Uiso 1 1 calc R U . . .
H66B H 0.738680 0.068444 0.182538 0.198 Uiso 1 1 calc R U . . .
H66C H 0.795533 0.006168 0.125238 0.198 Uiso 1 1 calc R U . . .
C67 C 0.2400(3) 1.0153(3) 0.3875(3) 0.0530(12) Uani 1 1 d . . . . .
C68 C 0.1481(5) 1.0261(6) 0.3785(5) 0.092(2) Uani 1 1 d . . . . .
C69 C 0.2947(5) 1.0962(4) 0.4493(3) 0.0697(16) Uani 1 1 d . . . . .
C70 C 0.2421(5) 0.9478(4) 0.4158(4) 0.0778(18) Uani 1 1 d . . . . .
C71 C 0.2610(4) 0.8512(3) 0.1064(3) 0.0602(14) Uani 1 1 d D . . . .
C75 C 0.4892(4) 0.8936(3) 0.2974(3) 0.0505(12) Uani 1 1 d . . . . .
C79 C 0.4385(4) 1.1162(3) 0.2437(3) 0.0517(12) Uani 1 1 d . . . . .
C80 C 0.4867(5) 1.0852(6) 0.1669(5) 0.093(2) Uani 1 1 d . . . . .
C81 C 0.3605(6) 1.1485(5) 0.2293(5) 0.088(2) Uani 1 1 d D . . . .
C82 C 0.5031(8) 1.1847(5) 0.3103(6) 0.122(3) Uani 1 1 d . . . . .
C84 C 0.4959(12) 0.4462(10) 0.4291(11) 0.098(4) Uani 0.5 1 d . U P . .
C76D C 0.466(2) 0.840(2) 0.351(2) 0.102(8) Uani 0.296(11) 1 d . U P E 2
C77D C 0.5552(18) 0.9634(17) 0.3422(18) 0.085(7) Uani 0.296(11) 1 d . U P E 2
C78D C 0.5082(18) 0.8338(18) 0.2155(16) 0.086(7) Uani 0.296(11) 1 d . U P E 2
F19D F 0.5827(13) 0.8169(11) 0.2191(12) 0.084(5) Uani 0.296(11) 1 d . U P E 2
F20D F 0.496(2) 0.8602(17) 0.165(2) 0.066(6) Uani 0.296(11) 1 d . U P E 2
F21D F 0.4660(16) 0.7632(16) 0.1919(18) 0.069(6) Uani 0.296(11) 1 d . U P E 2
F22D F 0.5435(19) 1.0022(17) 0.4115(17) 0.087(7) Uani 0.296(11) 1 d . U P E 2
F23D F 0.4640(17) 0.8906(17) 0.4212(16) 0.109(8) Uani 0.296(11) 1 d . U P E 2
F24D F 0.4084(12) 0.7919(9) 0.3185(13) 0.061(5) Uani 0.296(11) 1 d . U P E 2
F25D F 0.5353(18) 0.7956(16) 0.3355(17) 0.120(8) Uani 0.296(11) 1 d . U P E 2
F26D F 0.6246(15) 0.9451(10) 0.3753(15) 0.059(4) Uani 0.296(11) 1 d . U P E 2
F27D F 0.5879(16) 0.9964(14) 0.2831(18) 0.067(6) Uani 0.296(11) 1 d . U P E 2
F19 F 0.5338(7) 1.0254(5) 0.4039(5) 0.074(2) Uani 0.704(11) 1 d . U P E 1
F20 F 0.4999(6) 0.9179(6) 0.4302(5) 0.083(2) Uani 0.704(11) 1 d . U P E 1
F21 F 0.6131(9) 0.9270(10) 0.3824(8) 0.136(5) Uani 0.704(11) 1 d . U P E 1
F22 F 0.3950(12) 0.7890(9) 0.3095(11) 0.175(7) Uani 0.704(11) 1 d . U P E 1
F23 F 0.5376(9) 0.7777(6) 0.2923(6) 0.135(4) Uani 0.704(11) 1 d . U P E 1
F24 F 0.4408(10) 0.7581(10) 0.1983(11) 0.130(6) Uani 0.704(11) 1 d . U P E 1
F25 F 0.6147(6) 0.8608(7) 0.2233(5) 0.100(3) Uani 0.704(11) 1 d . U P E 1
F26 F 0.5141(10) 0.8894(8) 0.1713(9) 0.079(3) Uani 0.704(11) 1 d . U P E 1
F27 F 0.5941(10) 0.9751(10) 0.2650(10) 0.118(5) Uani 0.704(11) 1 d . U P E 1
C76 C 0.5372(6) 0.9409(7) 0.3802(5) 0.065(2) Uani 0.704(11) 1 d . U P E 1
C77 C 0.4697(8) 0.8028(6) 0.2748(6) 0.081(3) Uani 0.704(11) 1 d . U P E 1
C78 C 0.5538(6) 0.9046(7) 0.2380(5) 0.066(2) Uani 0.704(11) 1 d . U P E 1
C83 C 0.4690(13) 0.4216(11) 0.4781(11) 0.106(5) Uani 0.5 1 d . U P B 1
C85 C 0.5273(11) 0.5201(11) 0.4425(10) 0.095(4) Uani 0.5 1 d . U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.260(3) . ?
Mo1 N2 2.147(3) . ?
Mo1 N4 2.114(3) . ?
Mo1 N8 2.162(3) . ?
Mo1 N6 2.115(3) . ?
Mo1 N10 1.856(3) . ?
Al1 O1 1.721(4) . ?
Al1 O2 1.725(3) . ?
Al1 O3 1.716(3) . ?
Al1 O4 1.725(4) . ?
F1 C68 1.332(10) . ?
O1 C67 1.346(6) . ?
N1 C1 1.364(5) . ?
N1 C5 1.374(5) . ?
N2 N3 1.367(5) . ?
N2 C6 1.341(5) . ?
C1 B1 1.626(6) . ?
C1 C2 1.393(6) . ?
B1 N3 1.595(6) . ?
B1 N5 1.588(6) . ?
B1 C18 1.626(6) . ?
Mo2 N11 2.265(3) . ?
Mo2 N12 2.111(3) . ?
Mo2 N14 2.163(3) . ?
Mo2 N18 2.120(4) . ?
Mo2 N16 2.150(4) . ?
Mo2 N10 1.859(3) . ?
F2 C68 1.356(9) . ?
O2 C71 1.332(6) . ?
N3 C8 1.345(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
B2 C5 1.628(6) . ?
B2 N9 1.593(5) . ?
B2 N7 1.586(6) . ?
B2 C26 1.612(6) . ?
F3 C68 1.318(9) . ?
O3 C75 1.328(6) . ?
N4 N5 1.369(5) . ?
N4 C9 1.343(6) . ?
N5 C11 1.331(6) . ?
N8 N9 1.372(5) . ?
N8 C15 1.343(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
B3 N13 1.573(6) . ?
B3 N15 1.592(6) . ?
B3 C34 1.646(6) . ?
B3 C51 1.610(7) . ?
F4 C69 1.325(7) . ?
O4 C79 1.331(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
B4 N19 1.581(7) . ?
B4 N17 1.577(7) . ?
B4 C38 1.637(7) . ?
B4 C59 1.619(6) . ?
F5 C69 1.322(7) . ?
F6 C69 1.325(8) . ?
N9 C17 1.343(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
F7 C70 1.320(8) . ?
N6 N7 1.362(5) . ?
N6 C12 1.332(5) . ?
N7 C14 1.343(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(9) . ?
F8 C70 1.320(8) . ?
C11 H11 0.9500 . ?
F9 C70 1.327(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(7) . ?
N11 C34 1.360(5) . ?
N11 C38 1.376(5) . ?
N12 N13 1.364(5) . ?
N12 C39 1.349(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
N13 C41 1.347(5) . ?
C8 H8 0.9500 . ?
N14 N15 1.375(5) . ?
N14 C42 1.338(5) . ?
N15 C44 1.337(6) . ?
N18 N19 1.369(5) . ?
N18 C48 1.324(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(7) . ?
C14 H14 0.9500 . ?
N19 C50 1.336(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(6) . ?
N16 N17 1.367(5) . ?
N16 C45 1.340(6) . ?
N17 C47 1.342(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C72 F10 1.39(2) . ?
C72 F11 1.314(19) . ?
C72 F12 1.45(3) . ?
C72 C71 1.516(15) . ?
C73 F13 1.48(2) . ?
C73 F14 1.28(2) . ?
C73 F15 1.38(2) . ?
C73 C71 1.551(13) . ?
C74 F16 1.29(2) . ?
C74 F17 1.37(2) . ?
C74 F18 1.36(2) . ?
C74 C71 1.564(13) . ?
C72D F10D 1.41(4) . ?
C72D F11D 1.10(4) . ?
C72D F12D 1.31(3) . ?
C72D C71 1.60(3) . ?
C73D F13D 1.28(3) . ?
C73D F14D 1.16(4) . ?
C73D F15D 1.50(4) . ?
C73D C71 1.52(2) . ?
C74D F16D 1.31(3) . ?
C74D F17D 1.05(3) . ?
C74D F18D 1.57(4) . ?
C74D C71 1.60(2) . ?
C17 H17 0.9500 . ?
C83D C84 1.38(4) . ?
C83D C83 1.51(4) . ?
C83D C85 1.46(4) . ?
C84D C84 1.66(4) . ?
C84D C83 1.74(4) . ?
C18 C23 1.379(7) . ?
C18 C20 1.440(13) . ?
C18 C19D 1.383(13) . ?
C22 C23 1.400(8) . ?
C22 C24 1.501(9) . ?
C22 C21 1.515(16) . ?
C22 C21D 1.16(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 C20 1.384(18) . ?
C19 C21 1.41(2) . ?
C19 C25 1.53(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19D H19D 0.9500 . ?
C19D C20D 1.406(18) . ?
C20D C21D 1.43(3) . ?
C20D C25D 1.56(2) . ?
C21D H21D 0.9500 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26 C27 1.386(7) . ?
C26 C31 1.391(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(7) . ?
F28 C80 1.378(10) . ?
C28 C29 1.372(8) . ?
C28 C33 1.510(8) . ?
F29 C80 1.232(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
F30 C80 1.296(8) . ?
C30 C31 1.399(6) . ?
C30 C32 1.491(7) . ?
F33 C81 1.414(9) . ?
F31 C81 1.249(10) . ?
F31D C81 1.62(2) . ?
F33D C81 1.38(2) . ?
C31 H31 0.9500 . ?
F32 C81 1.241(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
F34 C82 1.185(11) . ?
C34 C35 1.393(6) . ?
F35 C82 1.381(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
F36 C82 1.394(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(7) . ?
C44 H44 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.385(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(7) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.372(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.377(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(7) . ?
C51 C56 1.403(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.402(8) . ?
C53 C54 1.380(9) . ?
C53 C58 1.519(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(8) . ?
C55 C56 1.386(7) . ?
C55 C57 1.517(8) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.407(8) . ?
C59 C64 1.390(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(8) . ?
C61 C62 1.360(11) . ?
C61 C66 1.525(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(10) . ?
C63 C64 1.404(7) . ?
C63 C65 1.506(9) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.527(9) . ?
C67 C69 1.557(8) . ?
C67 C70 1.567(8) . ?
C75 C76D 1.73(3) . ?
C75 C77D 1.45(3) . ?
C75 C78D 1.52(3) . ?
C75 C76 1.543(11) . ?
C75 C77 1.525(11) . ?
C75 C78 1.588(11) . ?
C79 C80 1.565(10) . ?
C79 C81 1.530(9) . ?
C79 C82 1.561(11) . ?
C84 C83 1.26(2) . ?
C84 C85 1.30(2) . ?
C76D F23D 1.24(4) . ?
C76D F24D 1.13(4) . ?
C76D F25D 1.43(4) . ?
C77D F22D 1.22(4) . ?
C77D F26D 1.42(4) . ?
C77D F27D 1.56(5) . ?
C78D F19D 1.28(3) . ?
C78D F20D 1.28(5) . ?
C78D F21D 1.26(4) . ?
F22D F26D 1.75(4) . ?
F19 C76 1.438(13) . ?
F20 C76 1.313(15) . ?
F21 C76 1.278(16) . ?
F22 C77 1.41(2) . ?
F23 C77 1.334(15) . ?
F24 C77 1.35(2) . ?
F25 C78 1.314(11) . ?
F26 C78 1.303(18) . ?
F27 C78 1.239(18) . ?
C83 C85 1.41(2) 2_666 ?

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
N2 Mo1 N1 86.94(12) . . ?
N2 Mo1 N8 95.40(13) . . ?
N4 Mo1 N1 82.99(12) . . ?
N4 Mo1 N2 84.40(13) . . ?
N4 Mo1 N8 164.54(13) . . ?
N4 Mo1 N6 92.92(13) . . ?
N8 Mo1 N1 81.56(12) . . ?
N6 Mo1 N1 86.06(12) . . ?
N6 Mo1 N2 172.77(13) . . ?
N6 Mo1 N8 85.39(13) . . ?
N10 Mo1 N1 177.83(12) . . ?
N10 Mo1 N2 93.62(13) . . ?
N10 Mo1 N4 99.14(13) . . ?
N10 Mo1 N8 96.30(13) . . ?
N10 Mo1 N6 93.44(13) . . ?
O1 Al1 O2 108.2(2) . . ?
O1 Al1 O4 111.60(19) . . ?
O3 Al1 O1 108.79(18) . . ?
O3 Al1 O2 112.24(19) . . ?
O3 Al1 O4 107.8(2) . . ?
O4 Al1 O2 108.2(2) . . ?
C67 O1 Al1 149.5(4) . . ?
C1 N1 Mo1 118.5(2) . . ?
C1 N1 C5 121.1(3) . . ?
C5 N1 Mo1 118.7(3) . . ?
N3 N2 Mo1 122.2(2) . . ?
C6 N2 Mo1 130.8(3) . . ?
C6 N2 N3 106.7(3) . . ?
N1 C1 B1 118.7(3) . . ?
N1 C1 C2 119.4(4) . . ?
C2 C1 B1 121.7(4) . . ?
C1 B1 C18 116.8(4) . . ?
N3 B1 C1 105.8(3) . . ?
N3 B1 C18 112.6(4) . . ?
N5 B1 C1 109.5(3) . . ?
N5 B1 N3 106.4(3) . . ?
N5 B1 C18 105.3(4) . . ?
N12 Mo2 N11 86.95(12) . . ?
N12 Mo2 N14 84.40(13) . . ?
N12 Mo2 N18 92.94(14) . . ?
N12 Mo2 N16 172.90(14) . . ?
N14 Mo2 N11 83.44(12) . . ?
N18 Mo2 N11 80.95(13) . . ?
N18 Mo2 N14 164.28(13) . . ?
N18 Mo2 N16 86.49(14) . . ?
N16 Mo2 N11 85.97(13) . . ?
N16 Mo2 N14 94.23(14) . . ?
N10 Mo2 N11 178.70(13) . . ?
N10 Mo2 N12 94.14(13) . . ?
N10 Mo2 N14 97.37(13) . . ?
N10 Mo2 N18 98.27(13) . . ?
N10 Mo2 N16 92.94(14) . . ?
C71 O2 Al1 153.2(4) . . ?
N2 N3 B1 118.5(3) . . ?
C8 N3 N2 108.7(4) . . ?
C8 N3 B1 132.7(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
N9 B2 C5 102.4(3) . . ?
N9 B2 C26 112.5(3) . . ?
N7 B2 C5 111.7(3) . . ?
N7 B2 N9 106.4(3) . . ?
N7 B2 C26 105.3(3) . . ?
C26 B2 C5 118.2(4) . . ?
C75 O3 Al1 153.2(4) . . ?
N5 N4 Mo1 119.5(2) . . ?
C9 N4 Mo1 133.5(3) . . ?
C9 N4 N5 106.9(3) . . ?
N4 N5 B1 122.5(3) . . ?
C11 N5 B1 128.5(4) . . ?
C11 N5 N4 108.7(4) . . ?
N9 N8 Mo1 121.6(2) . . ?
C15 N8 Mo1 131.5(3) . . ?
C15 N8 N9 106.7(3) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
N13 B3 N15 105.5(3) . . ?
N13 B3 C34 112.7(3) . . ?
N13 B3 C51 105.9(3) . . ?
N15 B3 C34 103.5(3) . . ?
N15 B3 C51 115.8(4) . . ?
C51 B3 C34 113.4(4) . . ?
C79 O4 Al1 153.3(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
N19 B4 C38 107.7(4) . . ?
N19 B4 C59 105.7(4) . . ?
N17 B4 N19 109.0(4) . . ?
N17 B4 C38 104.8(4) . . ?
N17 B4 C59 110.0(4) . . ?
C59 B4 C38 119.4(4) . . ?
N1 C5 B2 119.3(3) . . ?
N1 C5 C4 119.0(4) . . ?
C4 C5 B2 121.4(4) . . ?
N8 N9 B2 119.4(3) . . ?
C17 N9 B2 129.5(4) . . ?
C17 N9 N8 108.9(3) . . ?
N4 C9 H9 125.3 . . ?
N4 C9 C10 109.5(5) . . ?
C10 C9 H9 125.3 . . ?
N7 N6 Mo1 120.9(2) . . ?
C12 N6 Mo1 132.0(3) . . ?
C12 N6 N7 107.1(3) . . ?
N6 N7 B2 122.0(3) . . ?
C14 N7 B2 130.0(4) . . ?
C14 N7 N6 107.9(4) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 C9 105.8(5) . . ?
C11 C10 H10 127.1 . . ?
N5 C11 C10 109.2(5) . . ?
N5 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
N2 C6 H6 124.7 . . ?
N2 C6 C7 110.7(4) . . ?
C7 C6 H6 124.7 . . ?
C34 N11 Mo2 118.4(2) . . ?
C34 N11 C38 121.6(3) . . ?
C38 N11 Mo2 119.3(3) . . ?
N13 N12 Mo2 119.9(2) . . ?
C39 N12 Mo2 132.2(3) . . ?
C39 N12 N13 107.2(3) . . ?
C6 C7 H7 127.6 . . ?
C6 C7 C8 104.8(4) . . ?
C8 C7 H7 127.6 . . ?
N12 N13 B3 122.5(3) . . ?
C41 N13 B3 128.6(4) . . ?
C41 N13 N12 108.8(4) . . ?
N3 C8 C7 109.0(4) . . ?
N3 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N15 N14 Mo2 121.5(2) . . ?
C42 N14 Mo2 131.7(3) . . ?
C42 N14 N15 106.4(4) . . ?
N14 N15 B3 118.8(3) . . ?
C44 N15 B3 132.5(4) . . ?
C44 N15 N14 108.3(4) . . ?
N19 N18 Mo2 118.7(3) . . ?
C48 N18 Mo2 133.4(3) . . ?
C48 N18 N19 107.9(4) . . ?
N6 C12 H12 124.7 . . ?
N6 C12 C13 110.6(4) . . ?
C13 C12 H12 124.7 . . ?
C12 C13 H13 127.5 . . ?
C12 C13 C14 105.0(4) . . ?
C14 C13 H13 127.5 . . ?
N7 C14 C13 109.4(4) . . ?
N7 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
N18 N19 B4 123.1(3) . . ?
C50 N19 B4 127.7(4) . . ?
C50 N19 N18 107.8(4) . . ?
N8 C15 H15 124.9 . . ?
N8 C15 C16 110.2(4) . . ?
C16 C15 H15 124.9 . . ?
N17 N16 Mo2 122.0(3) . . ?
C45 N16 Mo2 130.5(3) . . ?
C45 N16 N17 106.0(4) . . ?
N16 N17 B4 118.8(3) . . ?
C47 N17 B4 132.2(4) . . ?
C47 N17 N16 108.9(4) . . ?
C15 C16 H16 127.2 . . ?
C15 C16 C17 105.6(4) . . ?
C17 C16 H16 127.2 . . ?
F10 C72 F12 109.9(16) . . ?
F10 C72 C71 111.2(11) . . ?
F11 C72 F10 103.6(12) . . ?
F11 C72 F12 108.9(14) . . ?
F11 C72 C71 113.9(13) . . ?
F12 C72 C71 109.2(12) . . ?
F13 C73 C71 101.9(11) . . ?
F14 C73 F13 106.7(16) . . ?
F14 C73 F15 109.0(15) . . ?
F14 C73 C71 118.9(14) . . ?
F15 C73 F13 112.2(14) . . ?
F15 C73 C71 108.0(13) . . ?
F16 C74 F17 101.8(14) . . ?
F16 C74 F18 112.1(15) . . ?
F16 C74 C71 114.5(13) . . ?
F17 C74 C71 106.2(12) . . ?
F18 C74 F17 117.6(15) . . ?
F18 C74 C71 104.8(12) . . ?
F10D C72D C71 98.6(19) . . ?
F11D C72D F10D 117(3) . . ?
F11D C72D F12D 105(3) . . ?
F11D C72D C71 120(3) . . ?
F12D C72D F10D 104(2) . . ?
F12D C72D C71 111(2) . . ?
F13D C73D F15D 106(2) . . ?
F13D C73D C71 113.9(18) . . ?
F14D C73D F13D 97(2) . . ?
F14D C73D F15D 120(3) . . ?
F14D C73D C71 116(2) . . ?
F15D C73D C71 104(2) . . ?
F16D C74D F18D 96(2) . . ?
F16D C74D C71 105.2(17) . . ?
F17D C74D F16D 107(3) . . ?
F17D C74D F18D 125(3) . . ?
F17D C74D C71 123(3) . . ?
F18D C74D C71 96.7(18) . . ?
N9 C17 C16 108.6(4) . . ?
N9 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Mo1 N10 Mo2 176.52(19) . . ?
C84 C83D C83 51.2(16) . . ?
C84 C83D C85 54.2(17) . . ?
C85 C83D C83 101(3) . . ?
C84 C84D C83 43.3(13) . . ?
C23 C18 B1 121.4(4) . . ?
C23 C18 C20 116.7(7) . . ?
C23 C18 C19D 113.7(7) . . ?
C20 C18 B1 116.6(7) . . ?
C19D C18 B1 124.7(7) . . ?
C23 C22 C24 119.8(7) . . ?
C23 C22 C21 116.3(7) . . ?
C24 C22 C21 122.6(8) . . ?
C21D C22 C23 121.5(10) . . ?
C21D C22 C24 116.8(12) . . ?
C18 C23 C22 122.7(5) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 C21 117.6(12) . . ?
C20 C19 C25 120.0(13) . . ?
C21 C19 C25 122.4(13) . . ?
C18 C20 H20 118.2 . . ?
C19 C20 C18 123.6(12) . . ?
C19 C20 H20 118.2 . . ?
C22 C21 H21 119.9 . . ?
C19 C21 C22 120.2(11) . . ?
C19 C21 H21 119.9 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C19D H19D 119.5 . . ?
C18 C19D C20D 120.9(12) . . ?
C20D C19D H19D 119.5 . . ?
C19D C20D C21D 117.2(14) . . ?
C19D C20D C25D 117.4(15) . . ?
C21D C20D C25D 125.4(14) . . ?
C22 C21D C20D 121.5(16) . . ?
C22 C21D H21D 119.3 . . ?
C20D C21D H21D 119.3 . . ?
C20D C25D H25D 109.5 . . ?
C20D C25D H25E 109.5 . . ?
C20D C25D H25F 109.5 . . ?
H25D C25D H25E 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C27 C26 B2 122.2(4) . . ?
C27 C26 C31 115.7(4) . . ?
C31 C26 B2 121.5(4) . . ?
C26 C27 H27 118.4 . . ?
C26 C27 C28 123.1(5) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C33 121.2(6) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C33 120.5(5) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.7(5) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 C32 121.9(5) . . ?
C31 C30 C32 120.2(5) . . ?
C26 C31 C30 123.3(4) . . ?
C26 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C34 B3 119.5(3) . . ?
N11 C34 C35 118.9(4) . . ?
C35 C34 B3 121.2(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
N11 C38 B4 118.2(4) . . ?
N11 C38 C37 118.6(4) . . ?
C37 C38 B4 123.1(4) . . ?
N14 C42 H42 124.6 . . ?
N14 C42 C43 110.8(4) . . ?
C43 C42 H42 124.6 . . ?
C42 C43 H43 127.7 . . ?
C44 C43 C42 104.6(4) . . ?
C44 C43 H43 127.7 . . ?
N15 C44 C43 109.9(4) . . ?
N15 C44 H44 125.1 . . ?
C43 C44 H44 125.1 . . ?
N12 C39 H39 125.1 . . ?
N12 C39 C40 109.7(4) . . ?
C40 C39 H39 125.1 . . ?
C39 C40 H40 127.3 . . ?
C41 C40 C39 105.3(4) . . ?
C41 C40 H40 127.3 . . ?
N13 C41 C40 109.0(4) . . ?
N13 C41 H41 125.5 . . ?
C40 C41 H41 125.5 . . ?
N16 C45 H45 124.4 . . ?
N16 C45 C46 111.1(5) . . ?
C46 C45 H45 124.4 . . ?
C45 C46 H46 127.7 . . ?
C47 C46 C45 104.7(5) . . ?
C47 C46 H46 127.7 . . ?
N17 C47 C46 109.3(5) . . ?
N17 C47 H47 125.3 . . ?
C46 C47 H47 125.3 . . ?
N18 C48 H48 125.1 . . ?
N18 C48 C49 109.9(5) . . ?
C49 C48 H48 125.1 . . ?
C48 C49 H49 127.5 . . ?
C50 C49 C48 105.0(5) . . ?
C50 C49 H49 127.5 . . ?
N19 C50 C49 109.4(5) . . ?
N19 C50 H50 125.3 . . ?
C49 C50 H50 125.3 . . ?
C52 C51 B3 126.2(5) . . ?
C52 C51 C56 116.2(5) . . ?
C56 C51 B3 117.1(4) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.0(5) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C58 119.6(6) . . ?
C54 C53 C52 119.0(5) . . ?
C54 C53 C58 121.4(6) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.3(5) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C56 118.1(5) . . ?
C54 C55 C57 121.6(5) . . ?
C56 C55 C57 120.3(5) . . ?
C51 C56 H56 118.3 . . ?
C55 C56 C51 123.3(5) . . ?
C55 C56 H56 118.3 . . ?
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 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 B4 119.7(5) . . ?
C64 C59 B4 123.8(5) . . ?
C64 C59 C60 116.0(5) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(6) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C66 120.0(7) . . ?
C62 C61 C60 118.3(6) . . ?
C62 C61 C66 121.7(6) . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.7(5) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 C64 117.1(6) . . ?
C62 C63 C65 122.6(6) . . ?
C64 C63 C65 120.3(7) . . ?
C59 C64 C63 123.1(6) . . ?
C59 C64 H64 118.5 . . ?
C63 C64 H64 118.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O1 C67 C68 107.8(5) . . ?
O1 C67 C69 110.2(4) . . ?
O1 C67 C70 109.6(4) . . ?
C68 C67 C69 110.8(5) . . ?
C68 C67 C70 109.7(6) . . ?
C69 C67 C70 108.7(5) . . ?
F1 C68 F2 108.9(7) . . ?
F1 C68 C67 111.3(6) . . ?
F2 C68 C67 111.6(7) . . ?
F3 C68 F1 109.1(7) . . ?
F3 C68 F2 105.4(6) . . ?
F3 C68 C67 110.5(6) . . ?
F4 C69 F6 107.8(6) . . ?
F4 C69 C67 112.2(5) . . ?
F5 C69 F4 108.2(5) . . ?
F5 C69 F6 107.1(6) . . ?
F5 C69 C67 110.9(5) . . ?
F6 C69 C67 110.5(4) . . ?
F7 C70 F9 108.7(6) . . ?
F7 C70 C67 111.7(5) . . ?
F8 C70 F7 108.4(6) . . ?
F8 C70 F9 107.4(6) . . ?
F8 C70 C67 110.0(6) . . ?
F9 C70 C67 110.6(6) . . ?
O2 C71 C72 109.6(7) . . ?
O2 C71 C73 113.1(7) . . ?
O2 C71 C74 109.7(7) . . ?
O2 C71 C72D 105.3(10) . . ?
O2 C71 C73D 112.1(8) . . ?
O2 C71 C74D 109.0(9) . . ?
C72 C71 C73 108.3(10) . . ?
C72 C71 C74 108.5(9) . . ?
C73 C71 C74 107.6(11) . . ?
C73D C71 C72D 109.1(14) . . ?
C73D C71 C74D 113.7(14) . . ?
C74D C71 C72D 107.1(14) . . ?
O3 C75 C76D 104.6(12) . . ?
O3 C75 C77D 107.2(11) . . ?
O3 C75 C78D 110.8(11) . . ?
O3 C75 C76 111.3(5) . . ?
O3 C75 C77 111.1(6) . . ?
O3 C75 C78 111.1(5) . . ?
C77D C75 C76D 108.7(18) . . ?
C77D C75 C78D 117.1(17) . . ?
C78D C75 C76D 107.6(16) . . ?
C76 C75 C78 105.8(6) . . ?
C77 C75 C76 110.3(6) . . ?
C77 C75 C78 107.1(7) . . ?
O4 C79 C80 110.0(5) . . ?
O4 C79 C81 112.8(5) . . ?
O4 C79 C82 106.7(5) . . ?
C81 C79 C80 109.0(5) . . ?
C81 C79 C82 111.7(7) . . ?
C82 C79 C80 106.5(7) . . ?
F28 C80 C79 106.6(6) . . ?
F29 C80 F28 101.7(9) . . ?
F29 C80 F30 114.4(8) . . ?
F29 C80 C79 115.5(6) . . ?
F30 C80 F28 102.7(7) . . ?
F30 C80 C79 113.9(7) . . ?
F33 C81 C79 102.6(6) . . ?
F31 C81 F33 110.2(9) . . ?
F31 C81 C79 111.7(6) . . ?
F33D C81 F31D 97.4(16) . . ?
F33D C81 C79 115.2(8) . . ?
F32 C81 F33 101.3(7) . . ?
F32 C81 F31 111.6(9) . . ?
F32 C81 F31D 87.3(9) . . ?
F32 C81 F33D 125.4(9) . . ?
F32 C81 C79 118.3(7) . . ?
C79 C81 F31D 96.3(10) . . ?
F34 C82 F35 109.5(9) . . ?
F34 C82 F36 112.6(11) . . ?
F34 C82 C79 115.7(9) . . ?
F35 C82 F36 104.5(9) . . ?
F35 C82 C79 107.9(8) . . ?
F36 C82 C79 106.0(8) . . ?
C83D C84 C84D 111(2) . . ?
C83 C84 C83D 70(2) . . ?
C83 C84 C84D 72.0(18) . . ?
C83 C84 C85 127.7(19) . . ?
C85 C84 C83D 65.8(19) . . ?
C85 C84 C84D 100.1(18) . . ?
F23D C76D C75 107(3) . . ?
F23D C76D F25D 116(3) . . ?
F24D C76D C75 106(2) . . ?
F24D C76D F23D 121(3) . . ?
F24D C76D F25D 104(3) . . ?
F25D C76D C75 100(2) . . ?
C75 C77D F27D 106(2) . . ?
F22D C77D C75 115(3) . . ?
F22D C77D F26D 82(2) . . ?
F22D C77D F27D 128(3) . . ?
F26D C77D C75 114(2) . . ?
F26D C77D F27D 110(2) . . ?
F19D C78D C75 109(2) . . ?
F19D C78D F20D 115(3) . . ?
F20D C78D C75 111(2) . . ?
F21D C78D C75 114(2) . . ?
F21D C78D F19D 98(2) . . ?
F21D C78D F20D 109(3) . . ?
C77D F22D F26D 53.8(19) . . ?
C77D F26D F22D 43.8(15) . . ?
F19 C76 C75 105.9(7) . . ?
F20 C76 C75 110.7(9) . . ?
F20 C76 F19 109.9(9) . . ?
F21 C76 C75 113.3(9) . . ?
F21 C76 F19 113.1(11) . . ?
F21 C76 F20 104.1(10) . . ?
F22 C77 C75 107.5(9) . . ?
F23 C77 C75 110.8(10) . . ?
F23 C77 F22 116.1(12) . . ?
F23 C77 F24 111.2(10) . . ?
F24 C77 C75 111.9(11) . . ?
F24 C77 F22 98.9(14) . . ?
F25 C78 C75 114.8(8) . . ?
F26 C78 C75 111.4(9) . . ?
F26 C78 F25 108.6(10) . . ?
F27 C78 C75 112.0(10) . . ?
F27 C78 F25 102.5(13) . . ?
F27 C78 F26 106.8(12) . . ?
C83D C83 C84D 101(2) . . ?
C84 C83 C83D 59.1(18) . . ?
C84 C83 C84D 64.7(16) . . ?
C84 C83 C85 117.5(18) . 2_666 ?
C85 C83 C83D 66.3(19) 2_666 . ?
C85 C83 C84D 100.6(18) 2_666 . ?
C84 C85 C83D 60.0(18) . . ?
C84 C85 C83 114.9(17) . 2_666 ?
C83 C85 C83D 63.9(19) 2_666 . ?

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 N1 C1 B1 14.5(4) . . . . ?
Mo1 N1 C1 C2 -161.4(3) . . . . ?
Mo1 N1 C5 B2 -12.1(4) . . . . ?
Mo1 N1 C5 C4 161.0(3) . . . . ?
Mo1 N2 N3 B1 -4.8(5) . . . . ?
Mo1 N2 N3 C8 171.1(3) . . . . ?
Mo1 N2 C6 C7 -171.3(3) . . . . ?
Mo1 N4 N5 B1 -2.3(5) . . . . ?
Mo1 N4 N5 C11 -175.9(4) . . . . ?
Mo1 N4 C9 C10 175.1(4) . . . . ?
Mo1 N8 N9 B2 -7.8(5) . . . . ?
Mo1 N8 N9 C17 -172.5(3) . . . . ?
Mo1 N8 C15 C16 172.5(3) . . . . ?
Mo1 N6 N7 B2 -3.7(5) . . . . ?
Mo1 N6 N7 C14 178.8(3) . . . . ?
Mo1 N6 C12 C13 -179.0(3) . . . . ?
Al1 O1 C67 C68 174.2(6) . . . . ?
Al1 O1 C67 C69 53.1(8) . . . . ?
Al1 O1 C67 C70 -66.5(8) . . . . ?
Al1 O2 C71 C72 -137.8(10) . . . . ?
Al1 O2 C71 C73 -16.8(14) . . . . ?
Al1 O2 C71 C74 103.2(11) . . . . ?
Al1 O2 C71 C72D -179.2(12) . . . . ?
Al1 O2 C71 C73D 62.2(15) . . . . ?
Al1 O2 C71 C74D -64.6(14) . . . . ?
Al1 O3 C75 C76D -171.7(14) . . . . ?
Al1 O3 C75 C77D 72.9(16) . . . . ?
Al1 O3 C75 C78D -56.0(16) . . . . ?
Al1 O3 C75 C76 114.1(8) . . . . ?
Al1 O3 C75 C77 -122.6(8) . . . . ?
Al1 O3 C75 C78 -3.5(10) . . . . ?
Al1 O4 C79 C80 -81.2(10) . . . . ?
Al1 O4 C79 C81 40.6(11) . . . . ?
Al1 O4 C79 C82 163.6(8) . . . . ?
O1 Al1 O2 C71 -36.9(9) . . . . ?
O1 Al1 O3 C75 -167.8(7) . . . . ?
O1 Al1 O4 C79 -85.0(9) . . . . ?
O1 C67 C68 F1 74.3(7) . . . . ?
O1 C67 C68 F2 -163.9(6) . . . . ?
O1 C67 C68 F3 -47.0(8) . . . . ?
O1 C67 C69 F4 -166.1(5) . . . . ?
O1 C67 C69 F5 72.8(6) . . . . ?
O1 C67 C69 F6 -45.8(6) . . . . ?
O1 C67 C70 F7 78.8(6) . . . . ?
O1 C67 C70 F8 -41.5(7) . . . . ?
O1 C67 C70 F9 -160.0(6) . . . . ?
N1 C1 B1 N3 -69.0(4) . . . . ?
N1 C1 B1 N5 45.3(5) . . . . ?
N1 C1 B1 C18 164.8(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N2 N3 C8 C7 2.9(6) . . . . ?
N2 C6 C7 C8 -0.5(6) . . . . ?
C1 N1 C5 B2 -177.3(3) . . . . ?
C1 N1 C5 C4 -4.2(5) . . . . ?
C1 B1 N3 N2 63.7(5) . . . . ?
C1 B1 N3 C8 -111.1(5) . . . . ?
C1 B1 N5 N4 -55.4(5) . . . . ?
C1 B1 N5 C11 116.8(6) . . . . ?
C1 B1 C18 C23 -37.3(6) . . . . ?
C1 B1 C18 C20 169.1(8) . . . . ?
C1 B1 C18 C19D 136.8(10) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
B1 C1 C2 C3 -176.3(4) . . . . ?
B1 N3 C8 C7 178.1(5) . . . . ?
B1 N5 C11 C10 -172.9(5) . . . . ?
B1 C18 C23 C22 -174.0(5) . . . . ?
B1 C18 C20 C19 171.3(12) . . . . ?
B1 C18 C19D C20D 178.0(11) . . . . ?
Mo2 N11 C34 B3 -6.0(5) . . . . ?
Mo2 N11 C34 C35 167.7(3) . . . . ?
Mo2 N11 C38 B4 8.3(5) . . . . ?
Mo2 N11 C38 C37 -166.7(3) . . . . ?
Mo2 N12 N13 B3 4.1(5) . . . . ?
Mo2 N12 N13 C41 -171.7(3) . . . . ?
Mo2 N12 C39 C40 170.9(3) . . . . ?
Mo2 N14 N15 B3 2.0(4) . . . . ?
Mo2 N14 N15 C44 -172.1(3) . . . . ?
Mo2 N14 C42 C43 171.4(3) . . . . ?
Mo2 N18 N19 B4 -11.3(5) . . . . ?
Mo2 N18 N19 C50 -178.7(3) . . . . ?
Mo2 N18 C48 C49 177.9(4) . . . . ?
Mo2 N16 N17 B4 -11.0(5) . . . . ?
Mo2 N16 N17 C47 165.3(3) . . . . ?
Mo2 N16 C45 C46 -163.8(4) . . . . ?
O2 Al1 O1 C67 158.9(6) . . . . ?
O2 Al1 O3 C75 72.4(8) . . . . ?
O2 Al1 O4 C79 34.0(9) . . . . ?
N3 N2 C6 C7 2.3(5) . . . . ?
N3 B1 N5 N4 58.5(5) . . . . ?
N3 B1 N5 C11 -129.3(5) . . . . ?
N3 B1 C18 C23 -160.0(4) . . . . ?
N3 B1 C18 C20 46.4(9) . . . . ?
N3 B1 C18 C19D 14.1(11) . . . . ?
C2 C1 B1 N3 106.8(4) . . . . ?
C2 C1 B1 N5 -138.9(4) . . . . ?
C2 C1 B1 C18 -19.3(6) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
B2 N9 C17 C16 -164.5(4) . . . . ?
B2 N7 C14 C13 -176.7(4) . . . . ?
B2 C26 C27 C28 -172.7(5) . . . . ?
B2 C26 C31 C30 173.3(4) . . . . ?
O3 Al1 O1 C67 36.7(7) . . . . ?
O3 Al1 O2 C71 83.2(9) . . . . ?
O3 Al1 O4 C79 155.6(8) . . . . ?
O3 C75 C76D F23D -73(3) . . . . ?
O3 C75 C76D F24D 58(2) . . . . ?
O3 C75 C76D F25D 166.2(18) . . . . ?
O3 C75 C77D F22D 66(3) . . . . ?
O3 C75 C77D F26D 159(2) . . . . ?
O3 C75 C77D F27D -80.5(17) . . . . ?
O3 C75 C78D F19D 170.2(18) . . . . ?
O3 C75 C78D F20D 43(3) . . . . ?
O3 C75 C78D F21D -81(2) . . . . ?
O3 C75 C76 F19 -42.3(9) . . . . ?
O3 C75 C76 F20 76.7(8) . . . . ?
O3 C75 C76 F21 -166.8(10) . . . . ?
O3 C75 C77 F22 -41.0(11) . . . . ?
O3 C75 C77 F23 -168.7(8) . . . . ?
O3 C75 C77 F24 66.6(12) . . . . ?
O3 C75 C78 F25 -163.8(8) . . . . ?
O3 C75 C78 F26 -39.7(11) . . . . ?
O3 C75 C78 F27 79.8(11) . . . . ?
N4 N5 C11 C10 0.2(7) . . . . ?
N4 C9 C10 C11 -0.4(8) . . . . ?
N5 B1 N3 N2 -52.7(5) . . . . ?
N5 B1 N3 C8 132.5(5) . . . . ?
N5 B1 C18 C23 84.5(5) . . . . ?
N5 B1 C18 C20 -69.2(9) . . . . ?
N5 B1 C18 C19D -101.4(10) . . . . ?
N5 N4 C9 C10 0.6(6) . . . . ?
N8 N9 C17 C16 -1.8(5) . . . . ?
N8 C15 C16 C17 -0.1(5) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
C3 C4 C5 B2 174.4(4) . . . . ?
B3 N13 C41 C40 -176.0(4) . . . . ?
B3 N15 C44 C43 -174.0(4) . . . . ?
B3 C34 C35 C36 173.6(4) . . . . ?
B3 C51 C52 C53 -175.1(5) . . . . ?
B3 C51 C56 C55 174.4(4) . . . . ?
O4 Al1 O1 C67 -82.2(7) . . . . ?
O4 Al1 O2 C71 -158.0(8) . . . . ?
O4 Al1 O3 C75 -46.7(8) . . . . ?
O4 C79 C80 F28 72.0(6) . . . . ?
O4 C79 C80 F29 -40.1(10) . . . . ?
O4 C79 C80 F30 -175.5(6) . . . . ?
O4 C79 C81 F33 77.6(7) . . . . ?
O4 C79 C81 F31 -40.4(10) . . . . ?
O4 C79 C81 F31D -81.8(9) . . . . ?
O4 C79 C81 F33D 19.5(17) . . . . ?
O4 C79 C81 F32 -172.1(7) . . . . ?
O4 C79 C82 F34 -47.1(12) . . . . ?
O4 C79 C82 F35 -170.1(8) . . . . ?
O4 C79 C82 F36 78.5(9) . . . . ?
B4 N19 C50 C49 -165.7(5) . . . . ?
B4 N17 C47 C46 176.9(5) . . . . ?
B4 C59 C60 C61 173.2(6) . . . . ?
B4 C59 C64 C63 -172.1(5) . . . . ?
C5 N1 C1 B1 179.7(3) . . . . ?
C5 N1 C1 C2 3.7(5) . . . . ?
C5 B2 N9 N8 -57.6(4) . . . . ?
C5 B2 N9 C17 103.5(5) . . . . ?
C5 B2 N7 N6 56.7(5) . . . . ?
C5 B2 N7 C14 -126.3(4) . . . . ?
C5 B2 C26 C27 -158.0(4) . . . . ?
C5 B2 C26 C31 31.8(6) . . . . ?
N9 B2 C5 N1 68.7(4) . . . . ?
N9 B2 C5 C4 -104.2(4) . . . . ?
N9 B2 N7 N6 -54.3(4) . . . . ?
N9 B2 N7 C14 122.7(4) . . . . ?
N9 B2 C26 C27 -38.9(6) . . . . ?
N9 B2 C26 C31 150.8(4) . . . . ?
N9 N8 C15 C16 -0.9(5) . . . . ?
C9 N4 N5 B1 173.1(4) . . . . ?
C9 N4 N5 C11 -0.5(5) . . . . ?
C9 C10 C11 N5 0.1(8) . . . . ?
N6 N7 C14 C13 0.6(5) . . . . ?
N6 C12 C13 C14 0.2(6) . . . . ?
N7 B2 C5 N1 -44.8(5) . . . . ?
N7 B2 C5 C4 142.3(4) . . . . ?
N7 B2 N9 N8 59.8(4) . . . . ?
N7 B2 N9 C17 -139.1(4) . . . . ?
N7 B2 C26 C27 76.5(5) . . . . ?
N7 B2 C26 C31 -93.7(5) . . . . ?
N7 N6 C12 C13 0.2(5) . . . . ?
C6 N2 N3 B1 -179.1(4) . . . . ?
C6 N2 N3 C8 -3.1(5) . . . . ?
C6 C7 C8 N3 -1.4(6) . . . . ?
N11 C34 C35 C36 0.0(6) . . . . ?
N12 N13 C41 C40 -0.6(5) . . . . ?
N12 C39 C40 C41 -0.9(6) . . . . ?
N13 B3 N15 N14 55.2(4) . . . . ?
N13 B3 N15 C44 -132.5(4) . . . . ?
N13 B3 C34 N11 -48.1(5) . . . . ?
N13 B3 C34 C35 138.3(4) . . . . ?
N13 B3 C51 C52 93.6(5) . . . . ?
N13 B3 C51 C56 -78.0(5) . . . . ?
N13 N12 C39 C40 0.6(5) . . . . ?
N14 N15 C44 C43 -1.1(5) . . . . ?
N14 C42 C43 C44 0.3(5) . . . . ?
N15 B3 N13 N12 -60.6(5) . . . . ?
N15 B3 N13 C41 114.3(5) . . . . ?
N15 B3 C34 N11 65.3(5) . . . . ?
N15 B3 C34 C35 -108.3(4) . . . . ?
N15 B3 C51 C52 -22.9(7) . . . . ?
N15 B3 C51 C56 165.5(4) . . . . ?
N15 N14 C42 C43 -0.9(5) . . . . ?
N18 N19 C50 C49 1.0(6) . . . . ?
N18 C48 C49 C50 0.0(6) . . . . ?
C12 N6 N7 B2 177.1(4) . . . . ?
C12 N6 N7 C14 -0.5(5) . . . . ?
C12 C13 C14 N7 -0.5(6) . . . . ?
N19 B4 N17 N16 -46.5(5) . . . . ?
N19 B4 N17 C47 138.2(5) . . . . ?
N19 B4 C38 N11 50.3(5) . . . . ?
N19 B4 C38 C37 -134.9(4) . . . . ?
N19 B4 C59 C60 -80.7(6) . . . . ?
N19 B4 C59 C64 90.1(6) . . . . ?
N19 N18 C48 C49 0.6(6) . . . . ?
C15 N8 N9 B2 166.4(4) . . . . ?
C15 N8 N9 C17 1.7(5) . . . . ?
C15 C16 C17 N9 1.2(5) . . . . ?
N16 N17 C47 C46 1.3(6) . . . . ?
N16 C45 C46 C47 -1.2(7) . . . . ?
N17 B4 N19 N18 61.5(5) . . . . ?
N17 B4 N19 C50 -133.7(5) . . . . ?
N17 B4 C38 N11 -65.7(5) . . . . ?
N17 B4 C38 C37 109.2(4) . . . . ?
N17 B4 C59 C60 36.8(7) . . . . ?
N17 B4 C59 C64 -152.5(5) . . . . ?
N17 N16 C45 C46 2.0(6) . . . . ?
F10 C72 C71 O2 74.9(12) . . . . ?
F10 C72 C71 C73 -48.9(15) . . . . ?
F10 C72 C71 C74 -165.4(12) . . . . ?
F11 C72 C71 O2 -168.5(12) . . . . ?
F11 C72 C71 C73 67.7(16) . . . . ?
F11 C72 C71 C74 -48.8(16) . . . . ?
F12 C72 C71 O2 -46.5(15) . . . . ?
F12 C72 C71 C73 -170.3(14) . . . . ?
F12 C72 C71 C74 73.2(15) . . . . ?
F13 C73 C71 O2 -45.0(13) . . . . ?
F13 C73 C71 C72 76.7(12) . . . . ?
F13 C73 C71 C74 -166.3(10) . . . . ?
F14 C73 C71 O2 -161.9(16) . . . . ?
F14 C73 C71 C72 -40(2) . . . . ?
F14 C73 C71 C74 77(2) . . . . ?
F15 C73 C71 O2 73.3(15) . . . . ?
F15 C73 C71 C72 -165.0(12) . . . . ?
F15 C73 C71 C74 -47.9(15) . . . . ?
F16 C74 C71 O2 -174.3(13) . . . . ?
F16 C74 C71 C72 66.0(17) . . . . ?
F16 C74 C71 C73 -50.9(17) . . . . ?
F17 C74 C71 O2 74.2(11) . . . . ?
F17 C74 C71 C72 -45.5(13) . . . . ?
F17 C74 C71 C73 -162.5(11) . . . . ?
F18 C74 C71 O2 -51.0(15) . . . . ?
F18 C74 C71 C72 -170.7(13) . . . . ?
F18 C74 C71 C73 72.3(14) . . . . ?
F10D C72D C71 O2 58.5(19) . . . . ?
F10D C72D C71 C73D 179.0(18) . . . . ?
F10D C72D C71 C74D -57(2) . . . . ?
F11D C72D C71 O2 -70(3) . . . . ?
F11D C72D C71 C73D 51(3) . . . . ?
F11D C72D C71 C74D 174(3) . . . . ?
F12D C72D C71 O2 167.2(18) . . . . ?
F12D C72D C71 C73D -72(2) . . . . ?
F12D C72D C71 C74D 51(2) . . . . ?
F13D C73D C71 O2 168.7(18) . . . . ?
F13D C73D C71 C72D 52(2) . . . . ?
F13D C73D C71 C74D -67(3) . . . . ?
F14D C73D C71 O2 -80(2) . . . . ?
F14D C73D C71 C72D 163(2) . . . . ?
F14D C73D C71 C74D 44(3) . . . . ?
F15D C73D C71 O2 53(2) . . . . ?
F15D C73D C71 C72D -63(2) . . . . ?
F15D C73D C71 C74D 177.6(18) . . . . ?
F16D C74D C71 O2 168.2(17) . . . . ?
F16D C74D C71 C72D -78(2) . . . . ?
F16D C74D C71 C73D 42(2) . . . . ?
F17D C74D C71 O2 -69(3) . . . . ?
F17D C74D C71 C72D 45(3) . . . . ?
F17D C74D C71 C73D 165(3) . . . . ?
F18D C74D C71 O2 70.3(17) . . . . ?
F18D C74D C71 C72D -176.2(17) . . . . ?
F18D C74D C71 C73D -55.6(19) . . . . ?
C83D C84 C83 C84D 122(2) . . . . ?
C83D C84 C83 C85 33(2) . . . 2_666 ?
C83D C84 C85 C83 -34(2) . . . 2_666 ?
C84D C84 C83 C83D -122(2) . . . . ?
C84D C84 C83 C85 -89(2) . . . 2_666 ?
C84D C84 C85 C83D 109(3) . . . . ?
C84D C84 C85 C83 75(2) . . . 2_666 ?
C18 B1 N3 N2 -167.6(4) . . . . ?
C18 B1 N3 C8 17.6(7) . . . . ?
C18 B1 N5 N4 178.2(4) . . . . ?
C18 B1 N5 C11 -9.6(7) . . . . ?
C18 C19D C20D C21D 8(2) . . . . ?
C18 C19D C20D C25D -173.2(15) . . . . ?
C23 C18 C20 C19 16.4(18) . . . . ?
C23 C18 C19D C20D -7.5(17) . . . . ?
C23 C22 C21 C19 1.8(18) . . . . ?
C23 C22 C21D C20D 17(2) . . . . ?
C24 C22 C23 C18 179.0(6) . . . . ?
C24 C22 C21 C19 -165.1(12) . . . . ?
C24 C22 C21D C20D -178.6(13) . . . . ?
C20 C18 C23 C22 -20.3(11) . . . . ?
C20 C19 C21 C22 -5(2) . . . . ?
C21 C22 C23 C18 11.7(11) . . . . ?
C21 C19 C20 C18 -4(2) . . . . ?
C25 C19 C20 C18 174.2(16) . . . . ?
C25 C19 C21 C22 176.7(16) . . . . ?
C19D C18 C23 C22 11.3(11) . . . . ?
C19D C20D C21D C22 -13(3) . . . . ?
C21D C22 C23 C18 -17.2(15) . . . . ?
C25D C20D C21D C22 168.2(18) . . . . ?
C26 B2 C5 N1 -167.1(3) . . . . ?
C26 B2 C5 C4 20.0(5) . . . . ?
C26 B2 N9 N8 174.5(3) . . . . ?
C26 B2 N9 C17 -24.4(6) . . . . ?
C26 B2 N7 N6 -173.8(3) . . . . ?
C26 B2 N7 C14 3.1(6) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C26 C27 C28 C33 179.8(7) . . . . ?
C27 C26 C31 C30 2.5(7) . . . . ?
C27 C28 C29 C30 2.3(10) . . . . ?
C28 C29 C30 C31 -1.8(9) . . . . ?
C28 C29 C30 C32 177.1(6) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C31 C26 C27 C28 -1.9(8) . . . . ?
C32 C30 C31 C26 -179.6(5) . . . . ?
C33 C28 C29 C30 -177.8(7) . . . . ?
C34 B3 N13 N12 51.6(5) . . . . ?
C34 B3 N13 C41 -133.5(4) . . . . ?
C34 B3 N15 N14 -63.4(4) . . . . ?
C34 B3 N15 C44 109.0(5) . . . . ?
C34 B3 C51 C52 -142.3(5) . . . . ?
C34 B3 C51 C56 46.1(6) . . . . ?
C34 N11 C38 B4 178.3(4) . . . . ?
C34 N11 C38 C37 3.3(6) . . . . ?
C34 C35 C36 C37 1.4(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 B4 -176.6(4) . . . . ?
C36 C37 C38 N11 -1.8(6) . . . . ?
C38 B4 N19 N18 -51.7(5) . . . . ?
C38 B4 N19 C50 113.2(5) . . . . ?
C38 B4 N17 N16 68.5(5) . . . . ?
C38 B4 N17 C47 -106.8(5) . . . . ?
C38 B4 C59 C60 158.0(5) . . . . ?
C38 B4 C59 C64 -31.3(7) . . . . ?
C38 N11 C34 B3 -176.1(4) . . . . ?
C38 N11 C34 C35 -2.4(5) . . . . ?
C42 N14 N15 B3 175.3(3) . . . . ?
C42 N14 N15 C44 1.2(4) . . . . ?
C42 C43 C44 N15 0.5(5) . . . . ?
C39 N12 N13 B3 175.8(4) . . . . ?
C39 N12 N13 C41 0.0(5) . . . . ?
C39 C40 C41 N13 0.9(6) . . . . ?
C45 N16 N17 B4 -178.3(4) . . . . ?
C45 N16 N17 C47 -2.0(5) . . . . ?
C45 C46 C47 N17 -0.1(7) . . . . ?
C48 N18 N19 B4 166.5(4) . . . . ?
C48 N18 N19 C50 -1.0(5) . . . . ?
C48 C49 C50 N19 -0.6(7) . . . . ?
C51 B3 N13 N12 176.1(3) . . . . ?
C51 B3 N13 C41 -9.0(6) . . . . ?
C51 B3 N15 N14 171.9(3) . . . . ?
C51 B3 N15 C44 -15.8(6) . . . . ?
C51 B3 C34 N11 -168.4(4) . . . . ?
C51 B3 C34 C35 18.0(6) . . . . ?
C51 C52 C53 C54 1.5(9) . . . . ?
C51 C52 C53 C58 179.6(6) . . . . ?
C52 C51 C56 C55 1.9(7) . . . . ?
C52 C53 C54 C55 1.9(9) . . . . ?
C53 C54 C55 C56 -3.3(8) . . . . ?
C53 C54 C55 C57 176.3(6) . . . . ?
C54 C55 C56 C51 1.3(8) . . . . ?
C56 C51 C52 C53 -3.4(8) . . . . ?
C57 C55 C56 C51 -178.3(5) . . . . ?
C58 C53 C54 C55 -176.1(6) . . . . ?
C59 B4 N19 N18 179.7(4) . . . . ?
C59 B4 N19 C50 -15.5(7) . . . . ?
C59 B4 N17 N16 -162.0(4) . . . . ?
C59 B4 N17 C47 22.7(7) . . . . ?
C59 B4 C38 N11 170.6(4) . . . . ?
C59 B4 C38 C37 -14.5(7) . . . . ?
C59 C60 C61 C62 -0.9(11) . . . . ?
C59 C60 C61 C66 179.2(8) . . . . ?
C60 C59 C64 C63 -1.0(8) . . . . ?
C60 C61 C62 C63 -0.8(12) . . . . ?
C61 C62 C63 C64 1.5(11) . . . . ?
C61 C62 C63 C65 -178.8(7) . . . . ?
C62 C63 C64 C59 -0.5(9) . . . . ?
C64 C59 C60 C61 1.8(9) . . . . ?
C65 C63 C64 C59 179.8(6) . . . . ?
C66 C61 C62 C63 179.1(8) . . . . ?
C68 C67 C69 F4 74.6(7) . . . . ?
C68 C67 C69 F5 -46.5(7) . . . . ?
C68 C67 C69 F6 -165.1(5) . . . . ?
C68 C67 C70 F7 -163.0(6) . . . . ?
C68 C67 C70 F8 76.6(7) . . . . ?
C68 C67 C70 F9 -41.8(8) . . . . ?
C69 C67 C68 F1 -165.0(6) . . . . ?
C69 C67 C68 F2 -43.2(8) . . . . ?
C69 C67 C68 F3 73.7(8) . . . . ?
C69 C67 C70 F7 -41.7(7) . . . . ?
C69 C67 C70 F8 -162.0(5) . . . . ?
C69 C67 C70 F9 79.5(7) . . . . ?
C70 C67 C68 F1 -44.9(8) . . . . ?
C70 C67 C68 F2 76.9(8) . . . . ?
C70 C67 C68 F3 -166.3(6) . . . . ?
C70 C67 C69 F4 -46.0(7) . . . . ?
C70 C67 C69 F5 -167.1(5) . . . . ?
C70 C67 C69 F6 74.3(6) . . . . ?
C75 C77D F22D F26D 113(3) . . . . ?
C75 C77D F26D F22D -114(4) . . . . ?
C80 C79 C81 F33 -159.9(7) . . . . ?
C80 C79 C81 F31 82.1(10) . . . . ?
C80 C79 C81 F31D 40.7(9) . . . . ?
C80 C79 C81 F33D 141.9(15) . . . . ?
C80 C79 C81 F32 -49.6(9) . . . . ?
C80 C79 C82 F34 -164.6(9) . . . . ?
C80 C79 C82 F35 72.4(10) . . . . ?
C80 C79 C82 F36 -39.0(9) . . . . ?
C81 C79 C80 F28 -52.1(7) . . . . ?
C81 C79 C80 F29 -164.2(9) . . . . ?
C81 C79 C80 F30 60.4(9) . . . . ?
C81 C79 C82 F34 76.6(11) . . . . ?
C81 C79 C82 F35 -46.4(11) . . . . ?
C81 C79 C82 F36 -157.9(7) . . . . ?
C82 C79 C80 F28 -172.7(7) . . . . ?
C82 C79 C80 F29 75.3(10) . . . . ?
C82 C79 C80 F30 -60.2(9) . . . . ?
C82 C79 C81 F33 -42.6(8) . . . . ?
C82 C79 C81 F31 -160.6(10) . . . . ?
C82 C79 C81 F31D 158.1(9) . . . . ?
C82 C79 C81 F33D -100.7(16) . . . . ?
C82 C79 C81 F32 67.7(9) . . . . ?
C84 C83D C83 C84D -51(2) . . . . ?
C84 C83D C83 C85 -148(2) . . . 2_666 ?
C84 C83D C85 C83 146(2) . . . 2_666 ?
C84 C84D C83 C83D 48(2) . . . . ?
C84 C84D C83 C85 115.5(19) . . . 2_666 ?
C76D C75 C77D F22D -46(3) . . . . ?
C76D C75 C77D F26D 46(3) . . . . ?
C76D C75 C77D F27D 166.9(17) . . . . ?
C76D C75 C78D F19D -76(3) . . . . ?
C76D C75 C78D F20D 156(2) . . . . ?
C76D C75 C78D F21D 33(3) . . . . ?
C77D C75 C76D F23D 42(3) . . . . ?
C77D C75 C76D F24D 172(2) . . . . ?
C77D C75 C76D F25D -79(2) . . . . ?
C77D C75 C78D F19D 47(3) . . . . ?
C77D C75 C78D F20D -81(3) . . . . ?
C77D C75 C78D F21D 156(2) . . . . ?
C78D C75 C76D F23D 169(3) . . . . ?
C78D C75 C76D F24D -60(3) . . . . ?
C78D C75 C76D F25D 48(3) . . . . ?
C78D C75 C77D F22D -168(2) . . . . ?
C78D C75 C77D F26D -76(3) . . . . ?
C78D C75 C77D F27D 45(2) . . . . ?
F27D C77D F22D F26D -109(3) . . . . ?
F27D C77D F26D F22D 128(3) . . . . ?
C76 C75 C77 F22 82.8(11) . . . . ?
C76 C75 C77 F23 -44.9(11) . . . . ?
C76 C75 C77 F24 -169.6(11) . . . . ?
C76 C75 C78 F25 75.3(10) . . . . ?
C76 C75 C78 F26 -160.7(9) . . . . ?
C76 C75 C78 F27 -41.1(11) . . . . ?
C77 C75 C76 F19 -166.0(8) . . . . ?
C77 C75 C76 F20 -47.0(9) . . . . ?
C77 C75 C76 F21 69.5(12) . . . . ?
C77 C75 C78 F25 -42.3(11) . . . . ?
C77 C75 C78 F26 81.7(11) . . . . ?
C77 C75 C78 F27 -158.7(10) . . . . ?
C78 C75 C76 F19 78.5(8) . . . . ?
C78 C75 C76 F20 -162.4(7) . . . . ?
C78 C75 C76 F21 -45.9(12) . . . . ?
C78 C75 C77 F22 -162.5(10) . . . . ?
C78 C75 C77 F23 69.8(10) . . . . ?
C78 C75 C77 F24 -54.9(12) . . . . ?
C83 C83D C84 C84D 60(2) . . . . ?
C83 C83D C84 C85 152(2) . . . . ?
C83 C83D C85 C84 -22.1(17) . . . . ?
C83 C83D C85 C83 123(2) . . . 2_666 ?
C83 C84D C84 C83D -59(2) . . . . ?
C83 C84D C84 C85 -126.5(19) . . . . ?
C83 C84 C85 C83D 34(3) . . . . ?
C83 C84 C85 C83 0(3) . . . 2_666 ?
C85 C83D C84 C84D -92(2) . . . . ?
C85 C83D C84 C83 -152(2) . . . . ?
C85 C83D C83 C84D -28(3) . . . . ?
C85 C83D C83 C84 23.0(17) . . . . ?
C85 C83D C83 C85 -125(2) . . . 2_666 ?
C85 C84 C83 C83D -33(3) . . . . ?
C85 C84 C83 C84D 89(3) . . . . ?
C85 C84 C83 C85 0(3) . . . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT094_cu_20230921ca749b_0ma_a 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.28 Report
RESPONSE: Electron density besides a heavy metal Mo
;
_vrf_PLAT601_cu_20230921ca749b_0ma_a 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        156 Ang**3
RESPONSE: Electron density besides a heavy metal Mo
;
_vrf_PLAT971_cu_20230921ca749b_0ma_a 
;
PROBLEM: Check Calcd Resid. Dens.  1.05Ang From Mo2             2.91 eA-3  
RESPONSE: Electron density besides a heavy metal Mo
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20230221CA672_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2303939'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C40 H38 B2 Mo N11), 4(Al C16 F36 O4), 7.833(C6 H12)'
_chemical_formula_sum            'C271 H246 Al4 B8 F144 Mo4 N44 O16'
_chemical_formula_weight         7689.26
_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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   14.8333(10)
_cell_length_b                   17.3050(12)
_cell_length_c                   33.810(3)
_cell_angle_alpha                99.265(5)
_cell_angle_beta                 99.280(5)
_cell_angle_gamma                100.583(5)
_cell_volume                     8255.4(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1608 before and 0.1201 after correction.
The Ratio of minimum to maximum transmission is 0.7214.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1480
-1.00 0.00 0.00 0.1780
0.00 1.00 0.00 0.0160
0.00 -1.00 0.00 0.0280
0.00 0.00 1.00 0.0060
0.00 0.00 -1.00 0.0150

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2159
_diffrn_reflns_av_unetI/netI     0.1981
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            125145
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18462
_reflns_number_total             28074
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2360
_refine_ls_number_reflns         28074
_refine_ls_number_restraints     991
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1193
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1579P)²+15.6493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3241
_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) groups
2. Restrained distances
 C213-C214 = C115-C125
 1.4 with sigma of 0.02
 C115-F74
 1.6 with sigma of 0.02
 C116-F76
 1.7 with sigma of 0.02
3. Rigid bond restraints
 C200, C201, C202, C203, C204, C205, C206, C207, C208, C209, C210, C211, C212,
 C213
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C214, C215, C216, C217, C218, C219, C220
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C114 \\sim C115 \\sim C117 \\sim C116 \\sim C81 \\sim C125: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C116 \\sim C81: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25
\\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33
\\sim F34 \\sim F35 \\sim F36 \\sim F37 \\sim F38 \\sim F39 \\sim F40 \\sim F41
\\sim F42 \\sim F43 \\sim F44 \\sim F45 \\sim F46 \\sim F47 \\sim F48 \\sim F49
\\sim F50 \\sim F51 \\sim F52 \\sim F53 \\sim F54 \\sim F55 \\sim F56 \\sim F57
\\sim F58 \\sim F59 \\sim F60 \\sim F61 \\sim F62 \\sim F63 \\sim F64 \\sim F65
\\sim F66 \\sim F67 \\sim F68 \\sim F69 \\sim F70 \\sim F71 \\sim F72 \\sim F79
\\sim F80 \\sim F81 \\sim F76 \\sim F77 \\sim F78 \\sim F73 \\sim F74 \\sim
F75: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C212) \\sim Ueq, Uanis(C213) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C217) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C220) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C124) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C114)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C117) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F32) \\sim Ueq,
Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F36)
\\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F39) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F43)
\\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F45) \\sim Ueq, Uanis(F46) \\sim Ueq,
Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(F49) \\sim Ueq, Uanis(F50)
\\sim Ueq, Uanis(F51) \\sim Ueq, Uanis(F52) \\sim Ueq, Uanis(F53) \\sim Ueq,
Uanis(F54) \\sim Ueq, Uanis(F55) \\sim Ueq, Uanis(F56) \\sim Ueq, Uanis(F57)
\\sim Ueq, Uanis(F58) \\sim Ueq, Uanis(F59) \\sim Ueq, Uanis(F60) \\sim Ueq,
Uanis(F61) \\sim Ueq, Uanis(F62) \\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F64)
\\sim Ueq, Uanis(F65) \\sim Ueq, Uanis(F66) \\sim Ueq, Uanis(F67) \\sim Ueq,
Uanis(F68) \\sim Ueq, Uanis(F69) \\sim Ueq, Uanis(F70) \\sim Ueq, Uanis(F71)
\\sim Ueq, Uanis(F72) \\sim Ueq, Uanis(F79) \\sim Ueq, Uanis(F80) \\sim Ueq,
Uanis(F81) \\sim Ueq, Uanis(F76) \\sim Ueq, Uanis(F77) \\sim Ueq, Uanis(F78)
\\sim Ueq, Uanis(F73) \\sim Ueq, Uanis(F74) \\sim Ueq, Uanis(F75) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C115)=Sof(F73)=Sof(F74)=Sof(F75)=1-FVAR(1)
 Sof(C114)=Sof(F61)=Sof(F62)=Sof(F63)=FVAR(1)
 Sof(C116)=Sof(F76)=Sof(F77)=Sof(F78)=1-FVAR(2)
 Sof(C81)=Sof(F55)=Sof(F56)=Sof(F57)=FVAR(2)
 Sof(C117)=Sof(F79)=Sof(F80)=Sof(F81)=1-FVAR(3)
 Sof(C124)=Sof(F58)=Sof(F59)=Sof(F60)=FVAR(3)
 Fixed Sof: H80A(0.5) H80B(0.5) H80C(0.5) H80D(0.5) H80E(0.5) H80F(0.5)
 C200(0.5) H20A(0.5) H20B(0.5) C201(0.5) H20C(0.5) H20D(0.5) C202(0.5)
 H20E(0.5) H20F(0.5) C203(0.5) H20G(0.5) H20H(0.5) C204(0.5) H20I(0.5)
 H20J(0.5) C205(0.5) H20K(0.5) H20L(0.5) C206(0.5) H20M(0.5) H20N(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C94(H94A,H94B), C109(H10A,H10B), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C113(H11G,H11H), C200(H20A,H20B), C201(H20C,H20D), C202(H20E,H20F),
 C203(H20G,H20H), C204(H20I,H20J), C205(H20K,H20L), C206(H20M,H20N), C207(H20O,
 H20P), C208(H20Q,H20R), C209(H20S,H20T), C210(H21A,H21B), C211(H21C,H21D),
 C212(H21E,H21F), C213(H21G,H21H), C214(H21I,H21J), C215(H21K,H21L), C216(H21M,
 H21N), C217(H21O,H21P), C218(H21Q,H21R), C219(H21S,H21T), C220(H22A,H22B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C6(H6), C7(H7), C8(H8), C23(H23), C22(H22),
 C20(H20), C19(H19), C2(H2), C3(H3), C4(H4), C26(H26), C27(H27), C29(H29),
 C30(H30), C17(H17), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C37(H37),
  C36(H36), C35(H35), C46(H46), C47(H47), C48(H48), C51(H51), C50(H50),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C70(H70),
  C69(H69), C67(H67), C66(H66), C44(H44), C43(H43), C42(H42), C63(H63),
 C62(H62), C60(H60), C59(H59), C75(H75), C76(H76), C77(H77)
6.c Disordered Me refined with riding coordinates:
 C80(H80A,H80B,H80C,H80D,H80E,H80F)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C71(H71A,H71B,H71C), C64(H64A,H64B,H64C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N7 N 0.6404(4) 0.3017(4) 0.28956(19) 0.0246(14) Uani 1 1 d . . . . .
Mo2 Mo 0.15793(4) 0.92797(3) 0.31857(2) 0.02262(18) Uani 1 1 d . . . . .
Al1 Al 0.62785(15) 0.69948(13) 0.34119(7) 0.0228(5) Uani 1 1 d . . . . .
F1 F 0.6200(5) 0.9268(4) 0.4002(2) 0.0675(18) Uani 1 1 d . U . . .
O1 O 0.6284(4) 0.8007(3) 0.34865(18) 0.0326(13) Uani 1 1 d . . . . .
N5 N 0.5524(4) 0.0818(4) 0.1591(2) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.6656(6) 0.1756(5) 0.1527(3) 0.0325(19) Uani 1 1 d . . . . .
H9 H 0.704921 0.225275 0.154912 0.039 Uiso 1 1 calc R U . . .
B1 B 0.4586(6) 0.0444(5) 0.1734(3) 0.0218(17) Uani 1 1 d . . . . .
Mo1 Mo 0.52423(4) 0.23905(3) 0.20480(2) 0.02001(18) Uani 1 1 d . . . . .
Al2 Al 1.02171(16) 0.39402(14) 0.10612(8) 0.0294(5) Uani 1 1 d . . . . .
F2 F 0.6836(7) 1.0106(4) 0.3678(3) 0.098(3) Uani 1 1 d . U . . .
O2 O 0.5381(4) 0.6556(3) 0.36260(19) 0.0349(14) Uani 1 1 d . . . . .
N4 N 0.5917(4) 0.1621(4) 0.1704(2) 0.0259(14) Uani 1 1 d . . . . .
C10 C 0.6746(6) 0.1041(6) 0.1305(3) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.719865 0.096036 0.115089 0.051 Uiso 1 1 calc R U . . .
B4 B 0.2271(6) 1.1164(5) 0.3636(3) 0.0266(19) Uani 1 1 d . . . . .
F3 F 0.7718(5) 0.9340(4) 0.3972(2) 0.081(2) Uani 1 1 d . U . . .
O3 O 0.6135(4) 0.6656(3) 0.28940(18) 0.0358(13) Uani 1 1 d . . . . .
N3 N 0.3808(4) 0.0874(4) 0.1541(2) 0.0254(14) Uani 1 1 d . . . . .
C11 C 0.6031(6) 0.0482(5) 0.1360(3) 0.0342(19) Uani 1 1 d . . . . .
H11 H 0.591714 -0.006284 0.124891 0.041 Uiso 1 1 calc R U . . .
B2 B 0.5481(6) 0.2663(5) 0.3043(3) 0.0237(18) Uani 1 1 d . . . . .
F4 F 0.6095(4) 0.9485(4) 0.2889(2) 0.070(2) Uani 1 1 d . U . . .
O4 O 0.7306(4) 0.6787(4) 0.36479(19) 0.0401(15) Uani 1 1 d . . . . .
N2 N 0.3990(4) 0.1692(4) 0.1642(2) 0.0252(14) Uani 1 1 d . . . . .
C6 C 0.3212(5) 0.1918(5) 0.1467(3) 0.0314(18) Uani 1 1 d . . . . .
H6 H 0.314181 0.244379 0.147734 0.038 Uiso 1 1 calc R U . . .
B3 B 0.1327(6) 0.9279(5) 0.2203(3) 0.0258(19) Uani 1 1 d . . . . .
F5 F 0.5116(4) 0.9095(4) 0.3295(2) 0.0660(18) Uani 1 1 d . U . . .
O5 O 1.0351(5) 0.3582(5) 0.1500(2) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.5025(4) 0.1478(3) 0.24191(18) 0.0181(12) Uani 1 1 d . . . . .
C7 C 0.2545(6) 0.1240(5) 0.1271(3) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.194361 0.121793 0.113113 0.044 Uiso 1 1 calc R U . . .
F6 F 0.5393(4) 0.8240(4) 0.27850(19) 0.0577(15) Uani 1 1 d . U . . .
O6 O 1.1181(6) 0.3935(6) 0.0859(3) 0.090(3) Uani 1 1 d . U . . .
N8 N 0.4553(4) 0.3077(3) 0.2448(2) 0.0233(13) Uani 1 1 d . . . . .
C8 C 0.2953(5) 0.0609(5) 0.1325(3) 0.0308(18) Uani 1 1 d . . . . .
H8 H 0.266957 0.007188 0.122507 0.037 Uiso 1 1 calc R U . . .
F7 F 0.7942(4) 0.9457(4) 0.3209(2) 0.0658(18) Uani 1 1 d . U . . .
N10 N 0.5397(5) 0.3189(4) 0.1708(2) 0.0321(16) Uani 1 1 d . . . . .
C18 C 0.4399(5) -0.0513(4) 0.1557(2) 0.0248(16) Uani 1 1 d . . . . .
F8 F 0.7134(5) 0.8348(4) 0.2765(2) 0.0689(19) Uani 1 1 d . U . . .
O8 O 1.0053(8) 0.4880(6) 0.1151(3) 0.101(3) Uani 1 1 d . U . . .
N6 N 0.6450(4) 0.2940(4) 0.2492(2) 0.0259(14) Uani 1 1 d . . . . .
C23 C 0.4897(6) -0.0971(5) 0.1785(3) 0.0308(18) Uani 1 1 d . . . . .
H23 H 0.530796 -0.071313 0.202728 0.037 Uiso 1 1 calc R U . . .
F9 F 0.8024(4) 0.8329(4) 0.3364(2) 0.0621(18) Uani 1 1 d . U . . .
O9 O 0.9301(7) 0.3300(6) 0.0739(3) 0.083(3) Uani 1 1 d . . . . .
N11 N 0.5601(6) 0.3985(5) 0.1196(3) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.4796(6) -0.1789(5) 0.1661(3) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.512558 -0.206724 0.182544 0.045 Uiso 1 1 calc R U . . .
F10 F 0.8351(6) 0.7317(5) 0.4695(2) 0.090(2) Uani 1 1 d . U . . .
N17 N 0.0918(4) 0.9958(4) 0.3571(2) 0.0281(14) Uani 1 1 d . . . . .
C21 C 0.4219(7) -0.2199(5) 0.1301(3) 0.045(2) Uani 1 1 d . . . . .
F11 F 0.8661(7) 0.8061(5) 0.4224(3) 0.111(3) Uani 1 1 d . U . . .
N18 N 0.1322(4) 1.0751(4) 0.3737(2) 0.0286(15) Uani 1 1 d . . . . .
C20 C 0.3741(8) -0.1745(7) 0.1064(4) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.333805 -0.200047 0.081860 0.078 Uiso 1 1 calc R U . . .
F12 F 0.7228(5) 0.7698(5) 0.4346(2) 0.081(2) Uani 1 1 d . U . . .
N19 N 0.2833(4) 0.9857(4) 0.3618(2) 0.0261(14) Uani 1 1 d . . . . .
C19 C 0.3860(7) -0.0920(5) 0.1190(3) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.356194 -0.063509 0.101853 0.053 Uiso 1 1 calc R U . . .
F13 F 0.9098(5) 0.7118(6) 0.3655(3) 0.094(3) Uani 1 1 d . U . . .
N20 N 0.3026(4) 1.0676(4) 0.37716(19) 0.0237(13) Uani 1 1 d . . . . .
C24 C 0.4068(11) -0.3093(7) 0.1160(5) 0.095(5) Uani 1 1 d . . . . .
H24A H 0.371988 -0.324435 0.088378 0.143 Uiso 1 1 calc R U . . .
H24B H 0.372657 -0.336190 0.133432 0.143 Uiso 1 1 calc R U . . .
H24C H 0.466313 -0.324171 0.117078 0.143 Uiso 1 1 calc R U . . .
F14 F 0.9466(5) 0.6735(6) 0.4204(3) 0.104(3) Uani 1 1 d . U . . .
N12 N 0.1835(4) 1.0313(3) 0.28989(18) 0.0182(12) Uani 1 1 d . . . . .
C1 C 0.4670(5) 0.0702(4) 0.2213(2) 0.0204(15) Uani 1 1 d . . . . .
F15 F 0.8706(6) 0.5838(6) 0.3671(3) 0.106(3) Uani 1 1 d . U . . .
N13 N 0.2247(4) 0.8703(4) 0.2736(2) 0.0245(14) Uani 1 1 d . . . . .
C2 C 0.4296(5) 0.0162(4) 0.2441(2) 0.0234(16) Uani 1 1 d . . . . .
H2 H 0.406227 -0.037314 0.231605 0.028 Uiso 1 1 calc R U . . .
F16 F 0.7055(7) 0.5356(5) 0.3836(3) 0.095(3) Uani 1 1 d . U . . .
N14 N 0.2065(4) 0.8770(4) 0.2331(2) 0.0270(14) Uani 1 1 d . . . . .
C3 C 0.4264(5) 0.0400(4) 0.2846(2) 0.0247(16) Uani 1 1 d . . . . .
H3 H 0.397181 0.003912 0.298617 0.030 Uiso 1 1 calc R U . . .
F17 F 0.8035(6) 0.5723(5) 0.4403(3) 0.105(3) Uani 1 1 d . U . . .
N15 N 0.0373(4) 0.8829(4) 0.2727(2) 0.0290(15) Uani 1 1 d . . . . .
C4 C 0.4670(5) 0.1182(5) 0.3043(2) 0.0248(16) Uani 1 1 d . . . . .
H4 H 0.468026 0.134269 0.332046 0.030 Uiso 1 1 calc R U . . .
F18 F 0.6726(5) 0.6154(6) 0.4343(3) 0.094(3) Uani 1 1 d . U . . .
N16 N 0.0404(4) 0.8880(4) 0.2331(2) 0.0273(14) Uani 1 1 d . . . . .
C5 C 0.5066(5) 0.1727(4) 0.2823(2) 0.0207(15) Uani 1 1 d . . . . .
F19 F 0.3303(4) 0.5621(4) 0.3886(2) 0.071(2) Uani 1 1 d . U . . .
N21 N 0.1433(5) 0.8351(4) 0.3439(2) 0.0344(16) Uani 1 1 d . . . . .
C25 C 0.5707(6) 0.2840(5) 0.3534(3) 0.0307(18) Uani 1 1 d . . . . .
F20 F 0.4661(5) 0.5960(4) 0.4279(2) 0.072(2) Uani 1 1 d . U . . .
N22 N 0.1311(5) 0.7149(4) 0.3723(2) 0.0288(15) Uani 1 1 d . . . . .
C26 C 0.6081(7) 0.2293(5) 0.3748(3) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.620976 0.183757 0.360128 0.047 Uiso 1 1 calc R U . . .
F21 F 0.4462(5) 0.5164(3) 0.3711(2) 0.0677(19) Uani 1 1 d . U . . .
N9 N 0.4715(4) 0.3111(3) 0.28564(19) 0.0224(13) Uani 1 1 d . . . . .
C27 C 0.6256(8) 0.2418(6) 0.4166(3) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.650676 0.204663 0.429412 0.071 Uiso 1 1 calc R U . . .
F22 F 0.3606(5) 0.5685(4) 0.3074(2) 0.076(2) Uani 1 1 d . U . . .
C28 C 0.6071(9) 0.3084(7) 0.4408(3) 0.060(3) Uani 1 1 d . . . . .
F23 F 0.4151(4) 0.6900(4) 0.3049(2) 0.0599(16) Uani 1 1 d . U . . .
C29 C 0.5830(10) 0.3681(8) 0.4198(3) 0.073(4) Uani 1 1 d . . . . .
H29 H 0.579471 0.417106 0.434718 0.088 Uiso 1 1 calc R U . . .
F24 F 0.2997(4) 0.6623(4) 0.3343(2) 0.0703(19) Uani 1 1 d . U . . .
C30 C 0.5649(7) 0.3558(5) 0.3785(3) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.547792 0.396567 0.366112 0.053 Uiso 1 1 calc R U . . .
F25 F 0.3718(5) 0.7232(4) 0.4157(2) 0.0694(19) Uani 1 1 d . U . . .
C31 C 0.6224(14) 0.3206(11) 0.4868(4) 0.101(5) Uani 1 1 d . . . . .
H31A H 0.587887 0.358751 0.496846 0.151 Uiso 1 1 calc R U . . .
H31B H 0.687851 0.340399 0.498177 0.151 Uiso 1 1 calc R U . . .
H31C H 0.601351 0.270509 0.494658 0.151 Uiso 1 1 calc R U . . .
F26 F 0.4433(4) 0.7910(3) 0.3780(2) 0.0652(18) Uani 1 1 d . U . . .
C17 C 0.4114(6) 0.3504(5) 0.3014(3) 0.0340(19) Uani 1 1 d . . . . .
H17 H 0.406694 0.359486 0.328785 0.041 Uiso 1 1 calc R U . . .
F27 F 0.5200(5) 0.7547(4) 0.4274(2) 0.0734(19) Uani 1 1 d . U . . .
C16 C 0.3585(5) 0.3746(5) 0.2712(3) 0.0327(19) Uani 1 1 d . . . . .
H16 H 0.312229 0.403621 0.274001 0.039 Uiso 1 1 calc R U . . .
F28 F 0.4995(6) 0.6573(4) 0.2205(2) 0.078(2) Uani 1 1 d . U . . .
C15 C 0.3866(5) 0.3481(4) 0.2358(3) 0.0315(19) Uani 1 1 d . . . . .
H15 H 0.362760 0.356259 0.210042 0.038 Uiso 1 1 calc R U . . .
F29 F 0.4569(6) 0.5414(5) 0.2418(3) 0.099(3) Uani 1 1 d . U . . .
C14 C 0.7219(6) 0.3455(5) 0.3116(3) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.736281 0.360471 0.339972 0.043 Uiso 1 1 calc R U . . .
F30 F 0.5369(10) 0.5516(7) 0.1897(3) 0.143(4) Uani 1 1 d . U . . .
C13 C 0.7813(6) 0.3648(5) 0.2855(3) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.842999 0.393376 0.292559 0.052 Uiso 1 1 calc R U . . .
F31 F 0.5756(5) 0.5154(3) 0.3004(2) 0.0665(18) Uani 1 1 d . U . . .
C12 C 0.7310(5) 0.3336(5) 0.2477(3) 0.0327(19) Uani 1 1 d . . . . .
H12 H 0.752723 0.338651 0.223687 0.039 Uiso 1 1 calc R U . . .
F32 F 0.6000(5) 0.4642(3) 0.2423(2) 0.074(2) Uani 1 1 d . U . . .
C32 C 0.5490(6) 0.3544(5) 0.1431(3) 0.037(2) Uani 1 1 d . . . . .
F33 F 0.7244(8) 0.5407(6) 0.2911(3) 0.123(4) Uani 1 1 d . U . . .
F34 F 0.8702(8) 0.6109(7) 0.1588(4) 0.135(4) Uani 1 1 d . U . . .
C33 C 0.5513(7) 0.3908(9) 0.0784(4) 0.058(3) Uani 1 1 d . . . . .
F35 F 0.8406(7) 0.4844(6) 0.1355(3) 0.119(3) Uani 1 1 d . U . . .
C38 C 0.5828(9) 0.4603(10) 0.0636(4) 0.072(3) Uani 1 1 d . U . . .
F36 F 0.9403(8) 0.5328(8) 0.1893(3) 0.134(4) Uani 1 1 d . U . . .
C37 C 0.5807(11) 0.4564(12) 0.0227(5) 0.090(4) Uani 1 1 d . U . . .
H37 H 0.603448 0.501599 0.012707 0.108 Uiso 1 1 calc R U . . .
F37 F 0.9558(9) 0.6760(8) 0.1063(5) 0.161(5) Uani 1 1 d . U . . .
C36 C 0.5476(11) 0.3905(12) -0.0007(5) 0.091(4) Uani 1 1 d . U . . .
H36 H 0.545853 0.390215 -0.028346 0.109 Uiso 1 1 calc R U . . .
F38 F 0.8636(8) 0.5590(8) 0.0742(3) 0.129(4) Uani 1 1 d . U . . .
C35 C 0.5113(13) 0.3141(13) 0.0094(6) 0.110(6) Uani 1 1 d . U . . .
H35 H 0.487473 0.267344 -0.010167 0.132 Uiso 1 1 calc R U . . .
F39 F 1.0029(10) 0.5868(11) 0.0650(4) 0.173(6) Uani 1 1 d . U . . .
C34 C 0.5152(10) 0.3166(11) 0.0521(4) 0.076(4) Uani 1 1 d . . . . .
F40 F 1.0539(8) 0.6752(7) 0.1788(4) 0.147(4) Uani 1 1 d . U . . .
C39 C 0.4802(11) 0.2420(9) 0.0673(4) 0.085(4) Uani 1 1 d . . . . .
H39A H 0.457235 0.197815 0.044599 0.127 Uiso 1 1 calc R U . . .
H39B H 0.430536 0.249893 0.081545 0.127 Uiso 1 1 calc R U . . .
H39C H 0.530386 0.230467 0.085624 0.127 Uiso 1 1 calc R U . . .
F41 F 1.1342(8) 0.6421(8) 0.1339(4) 0.155(5) Uani 1 1 d . U . . .
C40 C 0.6205(12) 0.5374(11) 0.0931(7) 0.122(8) Uani 1 1 d . . . . .
H40A H 0.662462 0.572411 0.081629 0.183 Uiso 1 1 calc R U . . .
H40B H 0.653620 0.527503 0.118021 0.183 Uiso 1 1 calc R U . . .
H40C H 0.569888 0.562031 0.098846 0.183 Uiso 1 1 calc R U . . .
F42 F 1.1169(8) 0.5730(8) 0.1805(4) 0.144(4) Uani 1 1 d . U . . .
C46 C 0.2883(5) 0.8235(4) 0.2774(3) 0.0278(17) Uani 1 1 d . . . . .
H46 H 0.312224 0.808709 0.301498 0.033 Uiso 1 1 calc R U . . .
F43 F 0.9208(9) 0.4026(7) 0.0134(3) 0.129(4) Uani 1 1 d . U . . .
C47 C 0.3124(6) 0.8012(5) 0.2402(3) 0.036(2) Uani 1 1 d . . . . .
H47 H 0.355356 0.770138 0.234404 0.043 Uiso 1 1 calc R U . . .
F44 F 0.8192(11) 0.3135(10) -0.0263(4) 0.187(6) Uani 1 1 d . U . . .
C48 C 0.2591(5) 0.8349(4) 0.2134(3) 0.0285(17) Uani 1 1 d . . . . .
H48 H 0.259468 0.829332 0.185565 0.034 Uiso 1 1 calc R U . . .
F45 F 0.9594(8) 0.2810(6) -0.0071(3) 0.116(3) Uani 1 1 d . U . . .
C51 C -0.0419(6) 0.8474(5) 0.2100(3) 0.038(2) Uani 1 1 d . . . . .
H51 H -0.057077 0.841416 0.181702 0.045 Uiso 1 1 calc R U . . .
F46 F 1.2085(9) 0.5426(7) 0.0717(4) 0.158(5) Uani 1 1 d . U . . .
C50 C -0.0995(6) 0.8164(6) 0.2330(3) 0.052(3) Uani 1 1 d . . . . .
H50 H -0.160273 0.786178 0.224272 0.062 Uiso 1 1 calc R U . . .
F47 F 1.1211(9) 0.4527(8) 0.0231(4) 0.158(5) Uani 1 1 d . U . . .
C49 C -0.0490(5) 0.8392(5) 0.2720(3) 0.039(2) Uani 1 1 d . . . . .
H49 H -0.070767 0.826417 0.294938 0.046 Uiso 1 1 calc R U . . .
F48 F 1.2654(12) 0.4787(13) 0.0307(5) 0.219(8) Uani 1 1 d . U . . .
C52 C 0.0129(6) 0.9800(6) 0.3719(3) 0.041(2) Uani 1 1 d . . . . .
H52 H -0.028434 0.930398 0.366115 0.049 Uiso 1 1 calc R U . . .
F49 F 1.1546(11) 0.3034(10) 0.0188(5) 0.204(7) Uani 1 1 d . U . . .
C53 C 0.0021(6) 1.0463(6) 0.3964(3) 0.044(2) Uani 1 1 d . . . . .
H53 H -0.047211 1.051232 0.409843 0.053 Uiso 1 1 calc R U . . .
F50 F 1.1976(14) 0.2728(8) 0.0742(6) 0.214(7) Uani 1 1 d . U . . .
C54 C 0.0785(6) 1.1041(6) 0.3973(3) 0.040(2) Uani 1 1 d . . . . .
H54 H 0.091028 1.156241 0.412311 0.048 Uiso 1 1 calc R U . . .
F51 F 1.2989(10) 0.3332(11) 0.0463(5) 0.210(7) Uani 1 1 d . U . . .
C55 C 0.3599(6) 0.9601(5) 0.3767(3) 0.0340(19) Uani 1 1 d . . . . .
H55 H 0.365295 0.906872 0.372459 0.041 Uiso 1 1 calc R U . . .
F52 F 1.3597(8) 0.4681(8) 0.1040(5) 0.161(5) Uani 1 1 d . U . . .
C56 C 0.4288(6) 1.0231(5) 0.3990(3) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.488423 1.021259 0.411867 0.045 Uiso 1 1 calc R U . . .
F53 F 1.2648(10) 0.4938(8) 0.1378(4) 0.161(5) Uani 1 1 d . U . . .
C57 C 0.3903(6) 1.0902(5) 0.3981(3) 0.0350(19) Uani 1 1 d . . . . .
H57 H 0.420854 1.142593 0.410224 0.042 Uiso 1 1 calc R U . . .
F54 F 1.3005(10) 0.3817(8) 0.1323(4) 0.169(6) Uani 1 1 d . U . . .
C65 C 0.2531(6) 1.2063(5) 0.3907(3) 0.0300(18) Uani 1 1 d . . . . .
C70 C 0.2932(7) 1.2230(5) 0.4315(3) 0.039(2) Uani 1 1 d . . . . .
H70 H 0.308718 1.181019 0.443309 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3124(8) 1.2991(6) 0.4564(3) 0.055(3) Uani 1 1 d . . . . .
H69 H 0.339624 1.306505 0.483849 0.066 Uiso 1 1 calc R U . . .
C81 C 0.9411(10) 0.3174(9) 0.1954(5) 0.058(3) Uani 0.828(9) 1 d . U P A 1
F55 F 0.8678(6) 0.3244(7) 0.1647(3) 0.091(3) Uani 0.828(9) 1 d . U P A 1
F56 F 0.9466(9) 0.3789(7) 0.2208(4) 0.116(4) Uani 0.828(9) 1 d . U P A 1
F57 F 0.9014(7) 0.2537(7) 0.2030(4) 0.102(3) Uani 0.828(9) 1 d . U P A 1
C68 C 0.2912(9) 1.3625(6) 0.4405(3) 0.059(3) Uani 1 1 d . . . . .
C67 C 0.2449(9) 1.3474(6) 0.3997(3) 0.054(3) Uani 1 1 d . . . . .
H67 H 0.225447 1.388991 0.388709 0.064 Uiso 1 1 calc R U . . .
C66 C 0.2276(7) 1.2726(5) 0.3755(3) 0.042(2) Uani 1 1 d . . . . .
H66 H 0.198154 1.265066 0.348317 0.050 Uiso 1 1 calc R U . . .
C124 C 1.009(2) 0.2213(15) 0.1498(8) 0.086(6) Uani 0.692(12) 1 d . U P A 1
F58 F 1.0312(14) 0.1774(10) 0.1764(5) 0.115(5) Uani 0.692(12) 1 d . U P A 1
F59 F 1.0698(10) 0.2232(9) 0.1243(4) 0.110(4) Uani 0.692(12) 1 d . U P A 1
F60 F 0.9170(10) 0.1957(6) 0.1308(4) 0.102(4) Uani 0.692(12) 1 d . U P A 1
C71 C 0.3118(13) 1.4453(6) 0.4673(4) 0.088(5) Uani 1 1 d . . . . .
H71A H 0.341176 1.484061 0.453316 0.132 Uiso 1 1 calc R U . . .
H71B H 0.352943 1.446097 0.492421 0.132 Uiso 1 1 calc R U . . .
H71C H 0.254472 1.458307 0.473014 0.132 Uiso 1 1 calc R U . . .
C45 C 0.2206(5) 1.1061(4) 0.3145(2) 0.0234(16) Uani 1 1 d . . . . .
C44 C 0.2583(5) 1.1666(4) 0.2960(2) 0.0245(16) Uani 1 1 d . . . . .
H44 H 0.285117 1.217003 0.312065 0.029 Uiso 1 1 calc R U . . .
C114 C 1.1090(17) 0.3275(15) 0.2084(7) 0.077(6) Uani 0.632(10) 1 d . U P A 1
F61 F 1.0923(10) 0.2883(12) 0.2405(4) 0.087(4) Uani 0.632(10) 1 d . U P A 1
F62 F 1.1755(11) 0.2739(10) 0.1883(6) 0.083(4) Uani 0.632(10) 1 d . U P A 1
F63 F 1.1318(8) 0.4079(8) 0.2225(4) 0.070(3) Uani 0.632(10) 1 d . U P A 1
C43 C 0.2575(5) 1.1549(4) 0.2547(2) 0.0230(16) Uani 1 1 d . . . . .
H43 H 0.284187 1.196533 0.243090 0.028 Uiso 1 1 calc R U . . .
F64 F 0.9432(9) 0.1851(7) 0.0423(4) 0.132(4) Uani 1 1 d . U . . .
C42 C 0.2164(5) 1.0801(4) 0.2307(3) 0.0257(16) Uani 1 1 d . . . . .
H42 H 0.214749 1.071223 0.202740 0.031 Uiso 1 1 calc R U . . .
F65 F 0.8187(10) 0.1718(8) -0.0092(4) 0.161(5) Uani 1 1 d . U . . .
C41 C 0.1774(5) 1.0181(4) 0.2486(2) 0.0205(15) Uani 1 1 d . U . . .
F66 F 0.7951(12) 0.1695(10) 0.0559(5) 0.213(7) Uani 1 1 d . U . . .
C58 C 0.1056(6) 0.9275(5) 0.1722(2) 0.0285(17) Uani 1 1 d . . . . .
F67 F 0.7686(8) 0.3838(8) 0.0417(4) 0.166(6) Uani 1 1 d . U . . .
C63 C 0.0594(6) 0.9871(5) 0.1606(3) 0.0320(18) Uani 1 1 d . . . . .
H63 H 0.047482 1.024701 0.180904 0.038 Uiso 1 1 calc R U . . .
F68 F 0.7500(10) 0.3015(9) 0.0831(5) 0.165(5) Uani 1 1 d . U . . .
C62 C 0.0311(6) 0.9918(6) 0.1203(3) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.004070 1.033880 0.114058 0.051 Uiso 1 1 calc R U . . .
F69 F 0.6992(7) 0.2505(8) 0.0199(5) 0.160(5) Uani 1 1 d . U . . .
C61 C 0.0426(8) 0.9343(7) 0.0893(3) 0.057(3) Uani 1 1 d . . . . .
F70 F 0.7773(5) 0.6694(4) 0.2671(3) 0.082(2) Uani 1 1 d . U . . .
C60 C 0.0855(9) 0.8740(7) 0.0996(4) 0.063(3) Uani 1 1 d . . . . .
H60 H 0.096639 0.835985 0.079194 0.076 Uiso 1 1 calc R U . . .
F71 F 0.6689(6) 0.6900(5) 0.2137(2) 0.095(3) Uani 1 1 d . U . . .
C59 C 0.1118(7) 0.8702(6) 0.1399(3) 0.045(2) Uani 1 1 d . . . . .
H59 H 0.135276 0.826184 0.145795 0.053 Uiso 1 1 calc R U . . .
F72 F 0.7259(8) 0.5688(5) 0.2169(4) 0.141(4) Uani 1 1 d . U . . .
C117 C 1.085(3) 0.257(3) 0.1847(14) 0.065(9) Uani 0.308(12) 1 d . U P A 2
F79 F 1.071(2) 0.228(2) 0.2210(10) 0.094(6) Uani 0.308(12) 1 d . U P A 2
F80 F 1.183(2) 0.3126(19) 0.1966(10) 0.069(6) Uani 0.308(12) 1 d . U P A 2
F81 F 1.060(3) 0.199(3) 0.1610(14) 0.110(6) Uani 0.308(12) 1 d . U P A 2
C116 C 1.052(4) 0.356(5) 0.221(3) 0.081(11) Uani 0.172(9) 1 d D U P A 2
F76 F 0.959(3) 0.323(3) 0.2409(15) 0.083(7) Uani 0.172(9) 1 d D U P A 2
F77 F 1.114(4) 0.345(4) 0.2513(16) 0.082(6) Uani 0.172(9) 1 d . U P A 2
F78 F 1.014(4) 0.417(3) 0.2193(16) 0.092(6) Uani 0.172(9) 1 d . U P A 2
C115 C 1.090(3) 0.3832(18) 0.2032(17) 0.118(12) Uani 0.368(10) 1 d D U P A 2
F73 F 1.1898(14) 0.4273(13) 0.2013(7) 0.082(5) Uani 0.368(10) 1 d . U P A 2
F74 F 1.0803(16) 0.4715(13) 0.2197(7) 0.087(4) Uani 0.368(10) 1 d D U P A 2
F75 F 1.1406(17) 0.4001(17) 0.2483(8) 0.084(4) Uani 0.368(10) 1 d . U P A 2
C64 C 0.0115(12) 0.9394(10) 0.0442(4) 0.091(5) Uani 1 1 d . . . . .
H64A H 0.061459 0.971766 0.035512 0.137 Uiso 1 1 calc R U . . .
H64B H -0.042300 0.963105 0.041494 0.137 Uiso 1 1 calc R U . . .
H64C H -0.004183 0.886510 0.027604 0.137 Uiso 1 1 calc R U . . .
C72 C 0.1346(5) 0.7723(5) 0.3556(2) 0.0271(18) Uani 1 1 d . . . . .
C73 C 0.1028(6) 0.6326(5) 0.3576(3) 0.036(2) Uani 1 1 d . . . . .
C74 C 0.0642(8) 0.6003(6) 0.3167(4) 0.052(3) Uani 1 1 d . . . . .
C75 C 0.0357(11) 0.5171(8) 0.3062(6) 0.102(6) Uani 1 1 d . . . . .
H75 H 0.007081 0.493163 0.279415 0.122 Uiso 1 1 calc R U . . .
C76 C 0.0493(11) 0.4684(9) 0.3355(6) 0.092(4) Uani 1 1 d . U . . .
H76 H 0.032765 0.412809 0.327755 0.110 Uiso 1 1 calc R U . . .
C77 C 0.0860(9) 0.5030(8) 0.3742(5) 0.073(4) Uani 1 1 d . U . . .
H77 H 0.092733 0.469820 0.393004 0.088 Uiso 1 1 calc R U . . .
C78 C 0.1151(6) 0.5852(6) 0.3885(4) 0.049(2) Uani 1 1 d . U . . .
C79 C 0.0484(11) 0.6504(8) 0.2864(4) 0.081(4) Uani 1 1 d . . . . .
H79A H 0.017535 0.616862 0.260538 0.122 Uiso 1 1 calc R U . . .
H79B H 0.107399 0.680768 0.283757 0.122 Uiso 1 1 calc R U . . .
H79C H 0.010043 0.686293 0.295060 0.122 Uiso 1 1 calc R U . . .
C80 C 0.1549(8) 0.6218(8) 0.4312(4) 0.065(3) Uani 1 1 d . . . . .
H80A H 0.169897 0.679049 0.434193 0.097 Uiso 0.5 1 calc R U P . .
H80B H 0.110218 0.607134 0.447846 0.097 Uiso 0.5 1 calc R U P . .
H80C H 0.210611 0.603211 0.439813 0.097 Uiso 0.5 1 calc R U P . .
H80D H 0.157254 0.580547 0.447042 0.097 Uiso 0.5 1 calc R U P . .
H80E H 0.216933 0.652461 0.433389 0.097 Uiso 0.5 1 calc R U P . .
H80F H 0.116540 0.656385 0.441421 0.097 Uiso 0.5 1 calc R U P . .
C82 C 0.7863(6) 0.6710(6) 0.3983(3) 0.045(2) Uani 1 1 d . . . . .
C83 C 0.8788(9) 0.6600(12) 0.3884(5) 0.090(5) Uani 1 1 d . . . . .
C84 C 0.7388(12) 0.5960(11) 0.4137(5) 0.086(5) Uani 1 1 d . . . . .
C85 C 0.7999(11) 0.7435(11) 0.4329(4) 0.088(5) Uani 1 1 d . . . . .
C86 C 0.4503(6) 0.6523(5) 0.3682(3) 0.034(2) Uani 1 1 d . . . . .
C87 C 0.4457(7) 0.7307(6) 0.3980(4) 0.051(3) Uani 1 1 d . . . . .
C88 C 0.4218(7) 0.5803(6) 0.3901(4) 0.054(3) Uani 1 1 d . . . . .
C89 C 0.3797(7) 0.6437(7) 0.3285(3) 0.050(3) Uani 1 1 d . . . . .
C90 C 0.6572(5) 0.8714(5) 0.3377(3) 0.0314(19) Uani 1 1 d . . . . .
C91 C 0.5787(8) 0.8889(7) 0.3087(4) 0.057(3) Uani 1 1 d . . . . .
C92 C 0.6845(10) 0.9353(7) 0.3769(5) 0.073(4) Uani 1 1 d . . . . .
C93 C 0.7431(8) 0.8695(7) 0.3176(5) 0.064(3) Uani 1 1 d . . . . .
C94 C 0.8781(11) 1.0560(9) 0.2293(5) 0.085(4) Uani 1 1 d . . . . .
H94A H 0.885538 1.094539 0.211583 0.102 Uiso 1 1 calc R U . . .
H94B H 0.892116 1.006745 0.216118 0.102 Uiso 1 1 calc R U . . .
C95 C 0.6179(7) 0.6069(5) 0.2583(3) 0.040(2) Uani 1 1 d . . . . .
C96 C 0.5193(14) 0.5923(12) 0.2272(5) 0.104(5) Uani 1 1 d . . . . .
C97 C 0.6968(12) 0.6293(10) 0.2382(6) 0.099(5) Uani 1 1 d . U . . .
C98 C 0.6163(12) 0.5265(8) 0.2731(5) 0.085(4) Uani 1 1 d . U . . .
C99 C 0.9860(8) 0.5582(6) 0.1285(3) 0.052(3) Uani 1 1 d . . . . .
C100 C 0.9517(14) 0.5935(14) 0.0908(6) 0.106(6) Uani 1 1 d . . . . .
C101 C 0.9067(11) 0.5468(9) 0.1526(4) 0.076(4) Uani 1 1 d . . . . .
C102 C 1.0753(11) 0.6148(9) 0.1579(6) 0.089(5) Uani 1 1 d . . . . .
C103 C 0.8643(8) 0.2918(7) 0.0422(4) 0.056(3) Uani 1 1 d . U . . .
C104 C 0.8859(17) 0.3258(16) 0.0022(7) 0.131(7) Uani 1 1 d . U . . .
C105 C 1.2011(7) 0.4051(6) 0.0763(3) 0.045(2) Uani 1 1 d . U . . .
C106 C 1.1999(12) 0.4659(12) 0.0478(5) 0.099(6) Uani 1 1 d . . . . .
C107 C 1.2791(12) 0.4346(9) 0.1125(5) 0.088(5) Uani 1 1 d . . . . .
C108 C 1.2127(15) 0.3250(15) 0.0525(7) 0.118(6) Uani 1 1 d . U . . .
C109 C 0.7572(12) 1.1124(12) 0.2599(7) 0.103(6) Uani 1 1 d . . . . .
H10A H 0.760553 1.154648 0.244176 0.124 Uiso 1 1 calc R U . . .
H10B H 0.693582 1.098709 0.264173 0.124 Uiso 1 1 calc R U . . .
C110 C 0.8196(15) 1.1422(10) 0.2991(6) 0.103(6) Uani 1 1 d . . . . .
H11A H 0.812235 1.101984 0.316022 0.123 Uiso 1 1 calc R U . . .
H11B H 0.803144 1.189817 0.312837 0.123 Uiso 1 1 calc R U . . .
C111 C 0.9186(13) 1.1618(10) 0.2945(6) 0.104(6) Uani 1 1 d . . . . .
H11C H 0.959123 1.177576 0.321307 0.125 Uiso 1 1 calc R U . . .
H11D H 0.927815 1.206624 0.280599 0.125 Uiso 1 1 calc R U . . .
C112 C 0.9453(10) 1.0882(11) 0.2696(6) 0.099(6) Uani 1 1 d . . . . .
H11E H 1.008067 1.103986 0.264639 0.119 Uiso 1 1 calc R U . . .
H11F H 0.945209 1.046288 0.285519 0.119 Uiso 1 1 calc R U . . .
C113 C 0.7796(11) 1.0399(10) 0.2356(5) 0.089(5) Uani 1 1 d . . . . .
H11G H 0.769865 0.995660 0.249867 0.107 Uiso 1 1 calc R U . . .
H11H H 0.737285 1.024427 0.209250 0.107 Uiso 1 1 calc R U . . .
C125 C 1.0290(7) 0.3159(8) 0.1772(4) 0.057(3) Uani 1 1 d D U . . .
C126 C 0.858(2) 0.1904(17) 0.0330(9) 0.145(8) Uani 1 1 d . U . . .
C127 C 0.7704(18) 0.2933(17) 0.0543(9) 0.143(8) Uani 1 1 d . U . . .
C200 C 0.746(3) 1.122(2) 0.5251(14) 0.124(8) Uani 0.5 1 d . U P . .
H20A H 0.712586 1.149202 0.506577 0.148 Uiso 0.5 1 calc R U P . .
H20B H 0.739192 1.142654 0.552632 0.148 Uiso 0.5 1 calc R U P . .
C201 C 0.853(3) 1.140(2) 0.5227(13) 0.113(8) Uani 0.5 1 d . U P . .
H20C H 0.859050 1.159055 0.497625 0.136 Uiso 0.5 1 calc R U P . .
H20D H 0.885899 1.182774 0.545349 0.136 Uiso 0.5 1 calc R U P . .
C202 C 0.889(3) 1.084(3) 0.5235(13) 0.118(8) Uani 0.5 1 d . U P . .
H20E H 0.945061 1.098079 0.512863 0.142 Uiso 0.5 1 calc R U P . .
H20F H 0.909818 1.085254 0.552396 0.142 Uiso 0.5 1 calc R U P . .
C203 C 0.860(3) 1.014(2) 0.5093(12) 0.108(7) Uani 0.5 1 d . U P . .
H20G H 0.903892 0.984041 0.520189 0.130 Uiso 0.5 1 calc R U P . .
H20H H 0.855121 1.005713 0.479862 0.130 Uiso 0.5 1 calc R U P . .
C204 C 0.774(3) 0.989(2) 0.5185(12) 0.111(8) Uani 0.5 1 d . U P . .
H20I H 0.750397 0.934470 0.503039 0.133 Uiso 0.5 1 calc R U P . .
H20J H 0.785607 0.984823 0.547105 0.133 Uiso 0.5 1 calc R U P . .
C205 C 0.704(3) 1.027(2) 0.5131(12) 0.115(8) Uani 0.5 1 d . U P . .
H20K H 0.659554 1.012240 0.530254 0.138 Uiso 0.5 1 calc R U P . .
H20L H 0.671033 1.012829 0.484853 0.138 Uiso 0.5 1 calc R U P . .
C206 C 1.109(3) 0.689(2) 0.6052(13) 0.116(8) Uani 0.5 1 d . U P . .
H20M H 1.093440 0.674383 0.630068 0.139 Uiso 0.5 1 calc R U P . .
H20N H 1.166640 0.729975 0.612909 0.139 Uiso 0.5 1 calc R U P . .
C207 C 1.0420(18) 0.7227(16) 0.5888(8) 0.158(7) Uani 1 1 d . U . . .
H20O H 1.067630 0.779981 0.596144 0.189 Uiso 1 1 calc R U . . .
H20P H 0.992728 0.712441 0.604193 0.189 Uiso 1 1 calc R U . . .
C208 C 0.9959(18) 0.7090(15) 0.5480(7) 0.147(7) Uani 1 1 d . U . . .
H20Q H 1.022905 0.751329 0.535059 0.177 Uiso 1 1 calc R U . . .
H20R H 0.930405 0.710010 0.546929 0.177 Uiso 1 1 calc R U . . .
C209 C 1.0042(19) 0.6269(16) 0.5244(8) 0.160(7) Uani 1 1 d . U . . .
H20S H 0.953903 0.585639 0.527927 0.192 Uiso 1 1 calc R U . . .
H20T H 0.996082 0.628219 0.495447 0.192 Uiso 1 1 calc R U . . .
C210 C 1.0907(19) 0.6057(16) 0.5370(8) 0.159(7) Uani 1 1 d . U . . .
H21A H 1.137281 0.634127 0.524350 0.191 Uiso 1 1 calc R U . . .
H21B H 1.083920 0.548795 0.526855 0.191 Uiso 1 1 calc R U . . .
C211 C 1.1258(17) 0.6226(14) 0.5811(7) 0.139(6) Uani 1 1 d . U . . .
H21C H 1.100054 0.575970 0.591510 0.167 Uiso 1 1 calc R U . . .
H21D H 1.193055 0.627367 0.585559 0.167 Uiso 1 1 calc R U . . .
C212 C 0.7224(17) 0.8495(15) 0.1430(8) 0.147(8) Uani 1 1 d . U . . .
H21E H 0.657796 0.854892 0.139268 0.176 Uiso 1 1 calc R U . . .
H21F H 0.747704 0.858816 0.172027 0.176 Uiso 1 1 calc R U . . .
C213 C 0.7786(16) 0.9097(14) 0.1234(6) 0.132(7) Uani 1 1 d D U . . .
H21G H 0.772002 0.962903 0.135103 0.158 Uiso 1 1 calc R U . . .
H21H H 0.844087 0.908032 0.130643 0.158 Uiso 1 1 calc R U . . .
C214 C 0.7542(17) 0.8985(15) 0.0817(7) 0.139(7) Uani 1 1 d D U . . .
H21I H 0.795081 0.939436 0.072515 0.167 Uiso 1 1 calc R U . . .
H21J H 0.690883 0.906186 0.074639 0.167 Uiso 1 1 calc R U . . .
C215 C 0.7590(19) 0.8173(15) 0.0587(8) 0.154(7) Uani 1 1 d . U . . .
H21K H 0.823948 0.814884 0.059096 0.185 Uiso 1 1 calc R U . . .
H21L H 0.728041 0.810439 0.030396 0.185 Uiso 1 1 calc R U . . .
C216 C 0.711(2) 0.7470(17) 0.0780(9) 0.172(8) Uani 1 1 d . U . . .
H21M H 0.644129 0.735083 0.067558 0.206 Uiso 1 1 calc R U . . .
H21N H 0.733988 0.699327 0.069174 0.206 Uiso 1 1 calc R U . . .
C217 C 0.728(2) 0.7648(16) 0.1223(8) 0.164(8) Uani 1 1 d . U . . .
H21O H 0.789609 0.756270 0.132477 0.196 Uiso 1 1 calc R U . . .
H21P H 0.682981 0.726251 0.131104 0.196 Uiso 1 1 calc R U . . .
C218 C 0.5822(14) -0.0259(13) 0.0120(6) 0.118(6) Uani 1 1 d . U . . .
H21Q H 0.612909 0.017438 0.034877 0.142 Uiso 1 1 calc R U . . .
H21R H 0.622104 -0.064342 0.010007 0.142 Uiso 1 1 calc R U . . .
C219 C 0.5729(15) 0.0068(13) -0.0258(6) 0.123(6) Uani 1 1 d . U . . .
H21S H 0.545121 -0.035712 -0.049399 0.147 Uiso 1 1 calc R U . . .
H21T H 0.633567 0.033444 -0.029519 0.147 Uiso 1 1 calc R U . . .
C220 C 0.5099(13) 0.0663(12) -0.0206(6) 0.109(5) Uani 1 1 d . U . . .
H22A H 0.540633 0.110483 0.001764 0.131 Uiso 1 1 calc R U . . .
H22B H 0.498669 0.087737 -0.045336 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N7 B2 1.583(11) . ?
N7 N6 1.364(9) . ?
N7 C14 1.335(10) . ?
Mo2 N17 2.093(7) . ?
Mo2 N19 2.136(6) . ?
Mo2 N12 2.171(6) . ?
Mo2 N13 2.156(6) . ?
Mo2 N15 2.101(7) . ?
Mo2 N21 1.934(7) . ?
Al1 O1 1.727(5) . ?
Al1 O2 1.729(6) . ?
Al1 O3 1.720(6) . ?
Al1 O4 1.730(6) . ?
F1 C92 1.337(15) . ?
O1 C90 1.351(9) . ?
N5 B1 1.606(10) . ?
N5 N4 1.370(8) . ?
N5 C11 1.312(10) . ?
C9 H9 0.9300 . ?
C9 N4 1.333(10) . ?
C9 C10 1.380(12) . ?
B1 N3 1.594(10) . ?
B1 C18 1.624(10) . ?
B1 C1 1.588(12) . ?
Mo1 N4 2.120(6) . ?
Mo1 N2 2.149(6) . ?
Mo1 N1 2.180(6) . ?
Mo1 N8 2.158(6) . ?
Mo1 N10 1.941(7) . ?
Mo1 N6 2.101(6) . ?
Al2 O5 1.693(7) . ?
Al2 O6 1.683(8) . ?
Al2 O8 1.676(8) . ?
Al2 O9 1.685(9) . ?
F2 C92 1.387(15) . ?
O2 C86 1.338(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(12) . ?
B4 N18 1.573(11) . ?
B4 N20 1.576(11) . ?
B4 C65 1.617(11) . ?
B4 C45 1.626(12) . ?
F3 C92 1.371(16) . ?
O3 C95 1.358(10) . ?
N3 N2 1.365(8) . ?
N3 C8 1.315(10) . ?
C11 H11 0.9300 . ?
B2 C5 1.629(10) . ?
B2 C25 1.607(12) . ?
B2 N9 1.594(10) . ?
F4 C91 1.367(12) . ?
O4 C82 1.331(11) . ?
N2 C6 1.363(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(12) . ?
B3 N14 1.577(11) . ?
B3 N16 1.575(10) . ?
B3 C41 1.652(11) . ?
B3 C58 1.607(12) . ?
F5 C91 1.375(13) . ?
O5 C115 1.80(5) . ?
O5 C125 1.270(12) . ?
N1 C1 1.374(9) . ?
N1 C5 1.351(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(12) . ?
F6 C91 1.358(14) . ?
O6 C105 1.311(12) . ?
N8 N9 1.354(9) . ?
N8 C15 1.359(10) . ?
C8 H8 0.9300 . ?
F7 C93 1.372(12) . ?
N10 C32 1.210(11) . ?
C18 C23 1.413(11) . ?
C18 C19 1.365(12) . ?
F8 C93 1.386(15) . ?
O8 C99 1.324(12) . ?
N6 C12 1.346(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(11) . ?
F9 C93 1.318(12) . ?
O9 C103 1.318(13) . ?
N11 C32 1.199(11) . ?
N11 C33 1.361(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(13) . ?
F10 C85 1.325(14) . ?
N17 N18 1.378(9) . ?
N17 C52 1.345(10) . ?
C21 C20 1.410(16) . ?
C21 C24 1.506(13) . ?
F11 C85 1.45(2) . ?
N18 C54 1.323(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.392(14) . ?
F12 C85 1.311(15) . ?
N19 N20 1.389(9) . ?
N19 C55 1.346(10) . ?
C19 H19 0.9300 . ?
F13 C83 1.342(17) . ?
N20 C57 1.331(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
F14 C83 1.312(16) . ?
N12 C45 1.384(9) . ?
N12 C41 1.365(9) . ?
C1 C2 1.398(10) . ?
F15 C83 1.37(2) . ?
N13 N14 1.380(9) . ?
N13 C46 1.355(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(11) . ?
F16 C84 1.297(19) . ?
N14 C48 1.344(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(11) . ?
F17 C84 1.373(14) . ?
N15 N16 1.364(9) . ?
N15 C49 1.356(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(10) . ?
F18 C84 1.352(17) . ?
N16 C51 1.341(10) . ?
F19 C88 1.326(11) . ?
N21 C72 1.207(10) . ?
C25 C26 1.419(12) . ?
C25 C30 1.413(12) . ?
F20 C88 1.300(14) . ?
N22 C72 1.216(10) . ?
N22 C73 1.392(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(14) . ?
F21 C88 1.327(12) . ?
N9 C17 1.341(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(17) . ?
F22 C89 1.335(13) . ?
C28 C29 1.410(17) . ?
C28 C31 1.510(16) . ?
F23 C89 1.320(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.351(15) . ?
F24 C89 1.321(11) . ?
C30 H30 0.9300 . ?
F25 C87 1.327(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
F26 C87 1.333(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.353(12) . ?
F27 C87 1.314(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(12) . ?
F28 C96 1.26(2) . ?
C15 H15 0.9300 . ?
F29 C96 1.36(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(13) . ?
F30 C96 1.44(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.343(13) . ?
F31 C98 1.205(15) . ?
C12 H12 0.9300 . ?
F32 C98 1.328(15) . ?
F33 C98 1.581(19) . ?
F34 C101 1.323(16) . ?
C33 C38 1.405(18) . ?
C33 C34 1.40(2) . ?
F35 C101 1.299(16) . ?
C38 C37 1.37(2) . ?
C38 C40 1.49(2) . ?
F36 C101 1.338(16) . ?
C37 H37 0.9300 . ?
C37 C36 1.24(2) . ?
F37 C100 1.43(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.45(2) . ?
F38 C100 1.32(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.43(2) . ?
F39 C100 1.25(2) . ?
C34 C39 1.50(2) . ?
F40 C102 1.284(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
F41 C102 1.357(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
F42 C102 1.298(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(12) . ?
F43 C104 1.30(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(12) . ?
F44 C104 1.23(2) . ?
C48 H48 0.9300 . ?
F45 C104 1.49(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.343(13) . ?
F46 C106 1.41(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.364(14) . ?
F47 C106 1.281(18) . ?
C49 H49 0.9300 . ?
F48 C106 1.21(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.355(13) . ?
F49 C108 1.27(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.360(13) . ?
F50 C108 1.26(3) . ?
C54 H54 0.9300 . ?
F51 C108 1.31(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(13) . ?
F52 C107 1.32(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(12) . ?
F53 C107 1.297(19) . ?
C57 H57 0.9300 . ?
F54 C107 1.275(16) . ?
C65 C70 1.371(12) . ?
C65 C66 1.418(12) . ?
C70 H70 0.9300 . ?
C70 C69 1.398(13) . ?
C69 H69 0.9300 . ?
C69 C68 1.361(16) . ?
C81 F55 1.415(17) . ?
C81 F56 1.236(17) . ?
C81 F57 1.236(16) . ?
C81 C125 1.532(16) . ?
C68 C67 1.399(16) . ?
C68 C71 1.516(14) . ?
C67 H67 0.9300 . ?
C67 C66 1.371(13) . ?
C66 H66 0.9300 . ?
C124 F58 1.31(3) . ?
C124 F59 1.34(3) . ?
C124 F60 1.37(3) . ?
C124 C125 1.70(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C45 C44 1.380(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(11) . ?
C114 F61 1.40(3) . ?
C114 F62 1.63(3) . ?
C114 F63 1.36(3) . ?
C114 C125 1.41(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.385(11) . ?
F64 C126 1.27(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.392(10) . ?
F65 C126 1.41(3) . ?
F66 C126 1.35(3) . ?
C58 C63 1.411(11) . ?
C58 C59 1.381(13) . ?
F67 C127 1.69(3) . ?
C63 H63 0.9300 . ?
C63 C62 1.378(12) . ?
F68 C127 1.06(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.381(15) . ?
F69 C127 1.43(3) . ?
C61 C60 1.379(16) . ?
C61 C64 1.541(15) . ?
F70 C97 1.401(18) . ?
C60 H60 0.9300 . ?
C60 C59 1.371(15) . ?
F71 C97 1.51(2) . ?
C59 H59 0.9300 . ?
F72 C97 1.351(18) . ?
C117 F79 1.43(5) . ?
C117 F80 1.53(5) . ?
C117 F81 1.13(5) . ?
C117 C125 1.46(4) . ?
C116 F76 1.69(2) . ?
C116 F77 1.34(10) . ?
C116 F78 1.29(10) . ?
C116 C115 0.99(7) . ?
C116 F75 1.48(8) . ?
C116 C125 1.48(9) . ?
F77 C115 1.86(8) . ?
F77 F75 0.99(6) . ?
F78 C115 1.50(7) . ?
F78 F74 1.23(6) . ?
C115 F73 1.55(5) . ?
C115 F74 1.58(2) . ?
C115 F75 1.54(6) . ?
C115 C125 1.40(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C73 C74 1.389(14) . ?
C73 C78 1.436(13) . ?
C74 C75 1.393(17) . ?
C74 C79 1.462(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.41(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.33(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.390(16) . ?
C78 C80 1.459(17) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 H80D 0.9600 . ?
C80 H80E 0.9600 . ?
C80 H80F 0.9600 . ?
C82 C83 1.501(15) . ?
C82 C84 1.566(19) . ?
C82 C85 1.532(18) . ?
C86 C87 1.573(13) . ?
C86 C88 1.576(12) . ?
C86 C89 1.532(14) . ?
C90 C91 1.504(14) . ?
C90 C92 1.527(16) . ?
C90 C93 1.540(14) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C112 1.51(2) . ?
C94 C113 1.49(2) . ?
C95 C96 1.61(2) . ?
C95 C97 1.468(18) . ?
C95 C98 1.549(17) . ?
C99 C100 1.553(18) . ?
C99 C101 1.538(19) . ?
C99 C102 1.58(2) . ?
C103 C104 1.61(3) . ?
C103 C126 1.71(3) . ?
C103 C127 1.52(3) . ?
C105 C106 1.538(17) . ?
C105 C107 1.491(18) . ?
C105 C108 1.54(2) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 C110 1.45(2) . ?
C109 C113 1.50(2) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.49(2) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 C112 1.56(3) . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C113 H11H 0.9700 . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C200 C201 1.57(5) . ?
C200 C205 1.61(5) . ?
C201 H20C 0.9700 . ?
C201 H20D 0.9700 . ?
C201 C202 1.20(5) . ?
C202 H20E 0.9700 . ?
C202 H20F 0.9700 . ?
C202 C203 1.18(5) . ?
C203 H20G 0.9700 . ?
C203 H20H 0.9700 . ?
C203 C204 1.38(5) . ?
C204 H20I 0.9700 . ?
C204 H20J 0.9700 . ?
C204 C205 1.34(5) . ?
C205 H20K 0.9700 . ?
C205 H20L 0.9700 . ?
C206 H20M 0.9700 . ?
C206 H20N 0.9700 . ?
C206 C207 1.32(4) . ?
C206 C211 1.39(4) . ?
C207 H20O 0.9700 . ?
C207 H20P 0.9700 . ?
C207 C208 1.40(3) . ?
C208 H20Q 0.9700 . ?
C208 H20R 0.9700 . ?
C208 C209 1.55(3) . ?
C209 H20S 0.9700 . ?
C209 H20T 0.9700 . ?
C209 C210 1.42(3) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C210 C211 1.46(3) . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C212 C213 1.51(3) . ?
C212 C217 1.54(3) . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C213 C214 1.371(16) . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C214 C215 1.51(3) . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C215 C216 1.58(3) . ?
C216 H21M 0.9700 . ?
C216 H21N 0.9700 . ?
C216 C217 1.45(3) . ?
C217 H21O 0.9700 . ?
C217 H21P 0.9700 . ?
C218 H21Q 0.9700 . ?
C218 H21R 0.9700 . ?
C218 C219 1.48(2) . ?
C218 C220 1.51(3) 2_655 ?
C219 H21S 0.9700 . ?
C219 H21T 0.9700 . ?
C219 C220 1.52(3) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 N7 B2 122.1(6) . . ?
C14 N7 B2 129.3(7) . . ?
C14 N7 N6 108.5(7) . . ?
N17 Mo2 N19 85.1(2) . . ?
N17 Mo2 N12 86.4(2) . . ?
N17 Mo2 N13 172.0(2) . . ?
N17 Mo2 N15 94.5(3) . . ?
N19 Mo2 N12 85.9(2) . . ?
N19 Mo2 N13 96.4(2) . . ?
N13 Mo2 N12 85.9(2) . . ?
N15 Mo2 N19 173.3(2) . . ?
N15 Mo2 N12 87.4(2) . . ?
N15 Mo2 N13 83.1(2) . . ?
N21 Mo2 N17 96.3(3) . . ?
N21 Mo2 N19 91.8(3) . . ?
N21 Mo2 N12 176.3(2) . . ?
N21 Mo2 N13 91.5(3) . . ?
N21 Mo2 N15 94.9(3) . . ?
O1 Al1 O2 106.5(3) . . ?
O1 Al1 O4 113.3(3) . . ?
O2 Al1 O4 107.9(3) . . ?
O3 Al1 O1 107.1(3) . . ?
O3 Al1 O2 114.0(3) . . ?
O3 Al1 O4 108.2(3) . . ?
C90 O1 Al1 146.8(5) . . ?
N4 N5 B1 121.0(6) . . ?
C11 N5 B1 130.9(7) . . ?
C11 N5 N4 108.1(6) . . ?
N4 C9 H9 125.4 . . ?
N4 C9 C10 109.2(7) . . ?
C10 C9 H9 125.4 . . ?
N5 B1 C18 104.7(6) . . ?
N3 B1 N5 105.4(6) . . ?
N3 B1 C18 114.6(6) . . ?
C1 B1 N5 111.6(6) . . ?
C1 B1 N3 104.3(6) . . ?
C1 B1 C18 115.9(6) . . ?
N4 Mo1 N2 84.1(2) . . ?
N4 Mo1 N1 87.0(2) . . ?
N4 Mo1 N8 173.3(2) . . ?
N2 Mo1 N1 85.4(2) . . ?
N2 Mo1 N8 96.3(2) . . ?
N8 Mo1 N1 86.3(2) . . ?
N10 Mo1 N4 93.1(3) . . ?
N10 Mo1 N2 92.9(3) . . ?
N10 Mo1 N1 178.2(2) . . ?
N10 Mo1 N8 93.5(3) . . ?
N10 Mo1 N6 95.3(3) . . ?
N6 Mo1 N4 94.7(2) . . ?
N6 Mo1 N2 171.8(2) . . ?
N6 Mo1 N1 86.4(2) . . ?
N6 Mo1 N8 84.0(2) . . ?
O6 Al2 O5 109.4(5) . . ?
O6 Al2 O9 109.0(6) . . ?
O8 Al2 O5 110.7(5) . . ?
O8 Al2 O6 108.9(6) . . ?
O8 Al2 O9 112.6(5) . . ?
O9 Al2 O5 106.2(5) . . ?
C86 O2 Al1 147.0(5) . . ?
N5 N4 Mo1 119.5(5) . . ?
C9 N4 N5 107.2(6) . . ?
C9 N4 Mo1 133.0(5) . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.1(8) . . ?
C11 C10 H10 127.4 . . ?
N18 B4 N20 107.6(6) . . ?
N18 B4 C65 105.6(7) . . ?
N18 B4 C45 110.9(6) . . ?
N20 B4 C65 110.8(7) . . ?
N20 B4 C45 103.6(6) . . ?
C65 B4 C45 118.0(7) . . ?
C95 O3 Al1 148.3(6) . . ?
N2 N3 B1 116.8(6) . . ?
C8 N3 B1 133.5(6) . . ?
C8 N3 N2 109.3(6) . . ?
N5 C11 C10 110.4(8) . . ?
N5 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
N7 B2 C5 111.1(6) . . ?
N7 B2 C25 107.7(6) . . ?
N7 B2 N9 105.2(6) . . ?
C25 B2 C5 115.6(6) . . ?
N9 B2 C5 103.5(6) . . ?
N9 B2 C25 113.3(6) . . ?
C82 O4 Al1 150.4(6) . . ?
N3 N2 Mo1 123.0(5) . . ?
C6 N2 Mo1 130.4(5) . . ?
C6 N2 N3 106.4(6) . . ?
N2 C6 H6 125.6 . . ?
N2 C6 C7 108.9(7) . . ?
C7 C6 H6 125.6 . . ?
N14 B3 C41 104.0(6) . . ?
N14 B3 C58 116.2(7) . . ?
N16 B3 N14 105.3(6) . . ?
N16 B3 C41 110.9(6) . . ?
N16 B3 C58 106.4(6) . . ?
C58 B3 C41 113.7(6) . . ?
Al2 O5 C115 144.0(16) . . ?
C125 O5 Al2 165.0(9) . . ?
C125 O5 C115 51.0(16) . . ?
C1 N1 Mo1 116.8(5) . . ?
C5 N1 Mo1 117.8(4) . . ?
C5 N1 C1 123.9(6) . . ?
C6 C7 H7 127.3 . . ?
C8 C7 C6 105.5(7) . . ?
C8 C7 H7 127.3 . . ?
C105 O6 Al2 168.5(10) . . ?
N9 N8 Mo1 122.0(4) . . ?
N9 N8 C15 107.5(6) . . ?
C15 N8 Mo1 130.3(6) . . ?
N3 C8 C7 109.9(7) . . ?
N3 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
C32 N10 Mo1 165.7(7) . . ?
C23 C18 B1 117.6(7) . . ?
C19 C18 B1 126.6(7) . . ?
C19 C18 C23 115.6(7) . . ?
C99 O8 Al2 168.8(11) . . ?
N7 N6 Mo1 119.3(4) . . ?
C12 N6 N7 106.4(6) . . ?
C12 N6 Mo1 133.9(6) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 C18 122.5(8) . . ?
C22 C23 H23 118.8 . . ?
C103 O9 Al2 165.4(9) . . ?
C32 N11 C33 136.5(11) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
N18 N17 Mo2 120.0(5) . . ?
C52 N17 Mo2 134.4(6) . . ?
C52 N17 N18 105.6(7) . . ?
C22 C21 C20 116.7(8) . . ?
C22 C21 C24 123.1(10) . . ?
C20 C21 C24 120.2(10) . . ?
N17 N18 B4 121.0(6) . . ?
C54 N18 B4 130.5(7) . . ?
C54 N18 N17 108.5(7) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(10) . . ?
C19 C20 H20 119.4 . . ?
N20 N19 Mo2 121.1(4) . . ?
C55 N19 Mo2 132.8(6) . . ?
C55 N19 N20 105.8(6) . . ?
C18 C19 C20 122.5(10) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
N19 N20 B4 118.2(6) . . ?
C57 N20 B4 132.4(7) . . ?
C57 N20 N19 108.9(6) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C45 N12 Mo2 118.7(5) . . ?
C41 N12 Mo2 118.1(4) . . ?
C41 N12 C45 122.2(6) . . ?
N1 C1 B1 122.3(6) . . ?
N1 C1 C2 116.3(7) . . ?
C2 C1 B1 121.1(6) . . ?
N14 N13 Mo2 122.3(5) . . ?
C46 N13 Mo2 130.7(5) . . ?
C46 N13 N14 107.1(6) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
N13 N14 B3 117.4(6) . . ?
C48 N14 B3 134.9(7) . . ?
C48 N14 N13 107.7(6) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
N16 N15 Mo2 120.1(5) . . ?
C49 N15 Mo2 133.7(6) . . ?
C49 N15 N16 105.8(7) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
N15 N16 B3 121.8(6) . . ?
C51 N16 B3 130.1(7) . . ?
C51 N16 N15 107.7(7) . . ?
N1 C5 B2 121.0(6) . . ?
N1 C5 C4 118.8(6) . . ?
C4 C5 B2 120.0(7) . . ?
C72 N21 Mo2 172.7(7) . . ?
C26 C25 B2 120.5(7) . . ?
C30 C25 B2 124.8(8) . . ?
C30 C25 C26 114.5(8) . . ?
C72 N22 C73 132.9(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(8) . . ?
C27 C26 H26 119.2 . . ?
N8 N9 B2 117.9(6) . . ?
C17 N9 B2 133.9(7) . . ?
C17 N9 N8 108.1(6) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(10) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 115.4(10) . . ?
C27 C28 C31 122.6(12) . . ?
C29 C28 C31 121.6(11) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(10) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 118.5 . . ?
C29 C30 C25 123.1(10) . . ?
C29 C30 H30 118.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C17 H17 125.3 . . ?
N9 C17 C16 109.4(8) . . ?
C16 C17 H17 125.3 . . ?
C17 C16 H16 126.7 . . ?
C17 C16 C15 106.5(7) . . ?
C15 C16 H16 126.7 . . ?
N8 C15 C16 108.4(7) . . ?
N8 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
N7 C14 H14 125.6 . . ?
N7 C14 C13 108.8(8) . . ?
C13 C14 H14 125.6 . . ?
C14 C13 H13 127.3 . . ?
C12 C13 C14 105.4(7) . . ?
C12 C13 H13 127.3 . . ?
N6 C12 H12 124.6 . . ?
C13 C12 N6 110.8(8) . . ?
C13 C12 H12 124.6 . . ?
N11 C32 N10 171.4(10) . . ?
N11 C33 C38 116.9(13) . . ?
N11 C33 C34 121.4(11) . . ?
C34 C33 C38 121.7(12) . . ?
C33 C38 C40 119.1(12) . . ?
C37 C38 C33 120.3(16) . . ?
C37 C38 C40 120.6(15) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 C38 117.9(17) . . ?
C36 C37 H37 121.0 . . ?
C37 C36 H36 115.7 . . ?
C37 C36 C35 128.5(17) . . ?
C35 C36 H36 115.7 . . ?
C36 C35 H35 122.9 . . ?
C34 C35 C36 114.2(17) . . ?
C34 C35 H35 122.9 . . ?
C33 C34 C35 117.3(16) . . ?
C33 C34 C39 122.3(10) . . ?
C35 C34 C39 120.4(16) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13 C46 H46 125.0 . . ?
N13 C46 C47 110.0(7) . . ?
C47 C46 H46 125.0 . . ?
C46 C47 H47 127.5 . . ?
C48 C47 C46 105.0(7) . . ?
C48 C47 H47 127.5 . . ?
N14 C48 C47 110.2(8) . . ?
N14 C48 H48 124.9 . . ?
C47 C48 H48 124.9 . . ?
N16 C51 H51 124.5 . . ?
N16 C51 C50 111.0(9) . . ?
C50 C51 H51 124.5 . . ?
C51 C50 H50 127.7 . . ?
C51 C50 C49 104.6(8) . . ?
C49 C50 H50 127.7 . . ?
N15 C49 C50 110.8(8) . . ?
N15 C49 H49 124.6 . . ?
C50 C49 H49 124.6 . . ?
N17 C52 H52 124.7 . . ?
N17 C52 C53 110.6(8) . . ?
C53 C52 H52 124.7 . . ?
C52 C53 H53 127.2 . . ?
C52 C53 C54 105.5(8) . . ?
C54 C53 H53 127.2 . . ?
N18 C54 C53 109.7(8) . . ?
N18 C54 H54 125.1 . . ?
C53 C54 H54 125.1 . . ?
N19 C55 H55 124.5 . . ?
N19 C55 C56 110.9(8) . . ?
C56 C55 H55 124.5 . . ?
C55 C56 H56 127.4 . . ?
C55 C56 C57 105.1(7) . . ?
C57 C56 H56 127.4 . . ?
N20 C57 C56 109.1(8) . . ?
N20 C57 H57 125.4 . . ?
C56 C57 H57 125.4 . . ?
C70 C65 B4 122.5(7) . . ?
C70 C65 C66 114.4(7) . . ?
C66 C65 B4 122.8(8) . . ?
C65 C70 H70 118.0 . . ?
C65 C70 C69 124.1(9) . . ?
C69 C70 H70 118.0 . . ?
C70 C69 H69 119.9 . . ?
C68 C69 C70 120.2(10) . . ?
C68 C69 H69 119.9 . . ?
F55 C81 C125 108.7(11) . . ?
F56 C81 F55 100.3(12) . . ?
F56 C81 C125 113.9(13) . . ?
F57 C81 F55 97.0(12) . . ?
F57 C81 F56 116.6(14) . . ?
F57 C81 C125 116.9(11) . . ?
C69 C68 C67 117.7(9) . . ?
C69 C68 C71 120.5(11) . . ?
C67 C68 C71 121.7(11) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 C68 121.3(9) . . ?
C66 C67 H67 119.4 . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(9) . . ?
C67 C66 H66 119.0 . . ?
F58 C124 F59 109(2) . . ?
F58 C124 F60 111(2) . . ?
F58 C124 C125 105.3(17) . . ?
F59 C124 F60 114(2) . . ?
F59 C124 C125 105.9(18) . . ?
F60 C124 C125 110.5(17) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N12 C45 B4 119.1(6) . . ?
C44 C45 B4 123.4(7) . . ?
C44 C45 N12 117.2(7) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 H44 118.8 . . ?
F61 C114 F62 99.8(17) . . ?
F61 C114 C125 113.4(19) . . ?
F63 C114 F61 109.6(19) . . ?
F63 C114 F62 125.8(19) . . ?
F63 C114 C125 104.1(17) . . ?
C125 C114 F62 104.4(17) . . ?
C44 C43 H43 120.6 . . ?
C44 C43 C42 118.7(7) . . ?
C42 C43 H43 120.6 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.1(8) . . ?
C41 C42 H42 120.0 . . ?
N12 C41 B3 120.7(6) . . ?
N12 C41 C42 119.2(7) . . ?
C42 C41 B3 119.9(7) . . ?
C63 C58 B3 117.6(7) . . ?
C59 C58 B3 127.9(8) . . ?
C59 C58 C63 114.0(8) . . ?
C58 C63 H63 118.6 . . ?
C62 C63 C58 122.8(8) . . ?
C62 C63 H63 118.6 . . ?
C63 C62 H62 119.9 . . ?
C63 C62 C61 120.2(9) . . ?
C61 C62 H62 119.9 . . ?
C62 C61 C64 120.5(11) . . ?
C60 C61 C62 118.5(10) . . ?
C60 C61 C64 121.0(11) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 119.9(10) . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 117.9 . . ?
C60 C59 C58 124.1(10) . . ?
C60 C59 H59 117.9 . . ?
F79 C117 F80 105(3) . . ?
F79 C117 C125 111(3) . . ?
F81 C117 F79 101(4) . . ?
F81 C117 F80 129(4) . . ?
F81 C117 C125 112(4) . . ?
C125 C117 F80 99(3) . . ?
F77 C116 F76 94(5) . . ?
F77 C116 F75 41(4) . . ?
F77 C116 C125 129(7) . . ?
F78 C116 F76 83(5) . . ?
F78 C116 F77 128(8) . . ?
F78 C116 F75 97(6) . . ?
F78 C116 C125 101(6) . . ?
C115 C116 F76 160(9) . . ?
C115 C116 F77 105(7) . . ?
C115 C116 F78 81(7) . . ?
C115 C116 F75 75(5) . . ?
C115 C116 C125 66(5) . . ?
F75 C116 F76 119(5) . . ?
F75 C116 C125 133(4) . . ?
C125 C116 F76 106(5) . . ?
C116 F77 C115 31(2) . . ?
F75 F77 C116 77(5) . . ?
F75 F77 C115 56(3) . . ?
C116 F78 C115 41(3) . . ?
F74 F78 C116 103(5) . . ?
F74 F78 C115 70(3) . . ?
O5 C115 F77 146(3) . . ?
C116 C115 O5 113(6) . . ?
C116 C115 F77 44(6) . . ?
C116 C115 F78 58(6) . . ?
C116 C115 F73 144(7) . . ?
C116 C115 F74 97(7) . . ?
C116 C115 F75 67(6) . . ?
C116 C115 C125 74(6) . . ?
F78 C115 O5 98(3) . . ?
F78 C115 F77 88(4) . . ?
F78 C115 F73 129(3) . . ?
F78 C115 F74 47(2) . . ?
F78 C115 F75 86(4) . . ?
F73 C115 O5 101(4) . . ?
F73 C115 F77 101(3) . . ?
F73 C115 F74 82(2) . . ?
F74 C115 O5 107(3) . . ?
F74 C115 F77 102(3) . . ?
F75 C115 O5 176(3) . . ?
F75 C115 F77 32(2) . . ?
F75 C115 F73 78(2) . . ?
F75 C115 F74 77(2) . . ?
C125 C115 O5 44.6(14) . . ?
C125 C115 F77 101(4) . . ?
C125 C115 F78 95(3) . . ?
C125 C115 F73 131(4) . . ?
C125 C115 F74 134(3) . . ?
C125 C115 F75 134(4) . . ?
F78 F74 C115 63(3) . . ?
C116 F75 C115 38(3) . . ?
F77 F75 C116 62(4) . . ?
F77 F75 C115 92(4) . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N21 C72 N22 171.6(9) . . ?
N22 C73 C78 114.1(9) . . ?
C74 C73 N22 122.0(8) . . ?
C74 C73 C78 123.8(8) . . ?
C73 C74 C75 116.4(12) . . ?
C73 C74 C79 122.4(9) . . ?
C75 C74 C79 121.0(13) . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(15) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.1(13) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 117.6 . . ?
C76 C77 C78 124.8(12) . . ?
C78 C77 H77 117.6 . . ?
C73 C78 C80 121.9(9) . . ?
C77 C78 C73 114.4(11) . . ?
C77 C78 C80 123.7(10) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H80D C80 H80E 109.5 . . ?
H80D C80 H80F 109.5 . . ?
H80E C80 H80F 109.5 . . ?
O4 C82 C83 109.3(9) . . ?
O4 C82 C84 108.7(9) . . ?
O4 C82 C85 111.4(8) . . ?
C83 C82 C84 109.9(10) . . ?
C83 C82 C85 110.6(12) . . ?
C85 C82 C84 106.8(12) . . ?
F13 C83 F15 108.1(14) . . ?
F13 C83 C82 111.3(11) . . ?
F14 C83 F13 104.2(13) . . ?
F14 C83 F15 108.3(12) . . ?
F14 C83 C82 114.3(13) . . ?
F15 C83 C82 110.3(12) . . ?
F16 C84 F17 106.4(13) . . ?
F16 C84 F18 112.4(15) . . ?
F16 C84 C82 110.7(11) . . ?
F17 C84 C82 110.2(13) . . ?
F18 C84 F17 107.5(11) . . ?
F18 C84 C82 109.6(12) . . ?
F10 C85 F11 108.4(12) . . ?
F10 C85 C82 114.2(12) . . ?
F11 C85 C82 104.7(12) . . ?
F12 C85 F10 109.3(13) . . ?
F12 C85 F11 107.2(12) . . ?
F12 C85 C82 112.6(11) . . ?
O2 C86 C87 109.6(7) . . ?
O2 C86 C88 108.6(6) . . ?
O2 C86 C89 113.4(8) . . ?
C87 C86 C88 106.6(8) . . ?
C89 C86 C87 108.1(8) . . ?
C89 C86 C88 110.2(8) . . ?
F25 C87 F26 107.1(8) . . ?
F25 C87 C86 113.9(8) . . ?
F26 C87 C86 110.6(9) . . ?
F27 C87 F25 106.9(9) . . ?
F27 C87 F26 106.0(9) . . ?
F27 C87 C86 111.9(8) . . ?
F19 C88 F21 108.1(9) . . ?
F19 C88 C86 111.9(8) . . ?
F20 C88 F19 109.7(9) . . ?
F20 C88 F21 107.5(9) . . ?
F20 C88 C86 111.0(9) . . ?
F21 C88 C86 108.5(8) . . ?
F22 C89 C86 110.3(8) . . ?
F23 C89 F22 106.7(9) . . ?
F23 C89 F24 107.7(8) . . ?
F23 C89 C86 110.4(8) . . ?
F24 C89 F22 107.8(9) . . ?
F24 C89 C86 113.7(9) . . ?
O1 C90 C91 109.6(7) . . ?
O1 C90 C92 106.8(8) . . ?
O1 C90 C93 110.5(7) . . ?
C91 C90 C92 110.3(9) . . ?
C91 C90 C93 110.3(9) . . ?
C92 C90 C93 109.3(9) . . ?
F4 C91 F5 109.8(9) . . ?
F4 C91 C90 112.1(8) . . ?
F5 C91 C90 109.9(9) . . ?
F6 C91 F4 104.9(9) . . ?
F6 C91 F5 109.3(9) . . ?
F6 C91 C90 110.7(9) . . ?
F1 C92 F2 102.8(10) . . ?
F1 C92 F3 112.5(12) . . ?
F1 C92 C90 111.4(10) . . ?
F2 C92 C90 110.3(11) . . ?
F3 C92 F2 109.8(10) . . ?
F3 C92 C90 109.8(10) . . ?
F7 C93 F8 108.7(10) . . ?
F7 C93 C90 110.7(9) . . ?
F8 C93 C90 109.2(9) . . ?
F9 C93 F7 104.1(9) . . ?
F9 C93 F8 111.9(10) . . ?
F9 C93 C90 112.1(10) . . ?
H94A C94 H94B 108.1 . . ?
C112 C94 H94A 109.5 . . ?
C112 C94 H94B 109.5 . . ?
C113 C94 H94A 109.5 . . ?
C113 C94 H94B 109.5 . . ?
C113 C94 C112 110.6(13) . . ?
O3 C95 C96 104.4(10) . . ?
O3 C95 C97 112.8(9) . . ?
O3 C95 C98 110.5(8) . . ?
C97 C95 C96 111.4(12) . . ?
C97 C95 C98 112.9(11) . . ?
C98 C95 C96 104.3(11) . . ?
F28 C96 F29 118.5(17) . . ?
F28 C96 F30 106.7(13) . . ?
F28 C96 C95 111.8(13) . . ?
F29 C96 F30 109.6(15) . . ?
F29 C96 C95 106.1(12) . . ?
F30 C96 C95 103.1(14) . . ?
F70 C97 F71 106.4(11) . . ?
F70 C97 C95 110.8(13) . . ?
F72 C97 F70 103.0(14) . . ?
F72 C97 F71 114.6(14) . . ?
F72 C97 C95 116.9(13) . . ?
C95 C97 F71 104.8(12) . . ?
F31 C98 F32 114.9(12) . . ?
F31 C98 F33 107.2(13) . . ?
F31 C98 C95 117.6(12) . . ?
F32 C98 F33 104.3(11) . . ?
F32 C98 C95 112.6(12) . . ?
C95 C98 F33 97.6(10) . . ?
O8 C99 C100 108.1(13) . . ?
O8 C99 C101 110.0(11) . . ?
O8 C99 C102 109.6(10) . . ?
C100 C99 C102 112.6(13) . . ?
C101 C99 C100 108.1(11) . . ?
C101 C99 C102 108.4(10) . . ?
F37 C100 C99 105.6(16) . . ?
F38 C100 F37 108.0(16) . . ?
F38 C100 C99 110.6(13) . . ?
F39 C100 F37 110.4(16) . . ?
F39 C100 F38 110.9(19) . . ?
F39 C100 C99 111.2(15) . . ?
F34 C101 F36 107.3(13) . . ?
F34 C101 C99 112.5(12) . . ?
F35 C101 F34 109.4(14) . . ?
F35 C101 F36 105.2(13) . . ?
F35 C101 C99 112.7(12) . . ?
F36 C101 C99 109.3(12) . . ?
F40 C102 F41 108.7(14) . . ?
F40 C102 F42 112.9(18) . . ?
F40 C102 C99 111.2(12) . . ?
F41 C102 C99 107.1(15) . . ?
F42 C102 F41 107.8(14) . . ?
F42 C102 C99 109.0(12) . . ?
O9 C103 C104 109.0(12) . . ?
O9 C103 C126 112.3(13) . . ?
O9 C103 C127 107.8(14) . . ?
C104 C103 C126 108.6(15) . . ?
C127 C103 C104 119.1(16) . . ?
C127 C103 C126 99.9(16) . . ?
F43 C104 F45 111.2(18) . . ?
F43 C104 C103 108.1(17) . . ?
F44 C104 F43 110(2) . . ?
F44 C104 F45 113(2) . . ?
F44 C104 C103 115.8(19) . . ?
F45 C104 C103 98.6(16) . . ?
O6 C105 C106 105.5(10) . . ?
O6 C105 C107 113.4(12) . . ?
O6 C105 C108 108.0(12) . . ?
C106 C105 C108 109.2(15) . . ?
C107 C105 C106 111.2(11) . . ?
C107 C105 C108 109.3(12) . . ?
F46 C106 C105 108.4(13) . . ?
F47 C106 F46 104.7(17) . . ?
F47 C106 C105 111.8(12) . . ?
F48 C106 F46 100.5(17) . . ?
F48 C106 F47 112.2(16) . . ?
F48 C106 C105 117.7(18) . . ?
F52 C107 C105 114.5(14) . . ?
F53 C107 F52 100.6(15) . . ?
F53 C107 C105 112.5(12) . . ?
F54 C107 F52 103.5(14) . . ?
F54 C107 F53 108.7(16) . . ?
F54 C107 C105 115.6(13) . . ?
F49 C108 F51 110(2) . . ?
F49 C108 C105 110.8(16) . . ?
F50 C108 F49 109(2) . . ?
F50 C108 F51 110(2) . . ?
F50 C108 C105 107.8(18) . . ?
F51 C108 C105 108.9(18) . . ?
H10A C109 H10B 107.7 . . ?
C110 C109 H10A 108.9 . . ?
C110 C109 H10B 108.9 . . ?
C110 C109 C113 113.3(12) . . ?
C113 C109 H10A 108.9 . . ?
C113 C109 H10B 108.9 . . ?
C109 C110 H11A 109.4 . . ?
C109 C110 H11B 109.4 . . ?
C109 C110 C111 111.3(14) . . ?
H11A C110 H11B 108.0 . . ?
C111 C110 H11A 109.4 . . ?
C111 C110 H11B 109.4 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 C112 110.8(13) . . ?
H11C C111 H11D 108.1 . . ?
C112 C111 H11C 109.5 . . ?
C112 C111 H11D 109.5 . . ?
C94 C112 C111 111.6(12) . . ?
C94 C112 H11E 109.3 . . ?
C94 C112 H11F 109.3 . . ?
C111 C112 H11E 109.3 . . ?
C111 C112 H11F 109.3 . . ?
H11E C112 H11F 108.0 . . ?
C94 C113 C109 111.7(14) . . ?
C94 C113 H11G 109.3 . . ?
C94 C113 H11H 109.3 . . ?
C109 C113 H11G 109.3 . . ?
C109 C113 H11H 109.3 . . ?
H11G C113 H11H 107.9 . . ?
O5 C125 C81 113.1(9) . . ?
O5 C125 C124 102.6(13) . . ?
O5 C125 C114 117.0(14) . . ?
O5 C125 C117 124.9(19) . . ?
O5 C125 C116 119(3) . . ?
O5 C125 C115 84(3) . . ?
C81 C125 C124 103.8(13) . . ?
C114 C125 C81 110.8(14) . . ?
C114 C125 C124 108.3(16) . . ?
C117 C125 C116 93(4) . . ?
C115 C125 C117 98(2) . . ?
C115 C125 C116 40(3) . . ?
F64 C126 F65 116(2) . . ?
F64 C126 F66 122(3) . . ?
F64 C126 C103 103.4(19) . . ?
F65 C126 C103 99.5(18) . . ?
F66 C126 F65 112(2) . . ?
F66 C126 C103 98.3(19) . . ?
F68 C127 F67 101(2) . . ?
F68 C127 F69 117(3) . . ?
F68 C127 C103 132(2) . . ?
F69 C127 F67 94.0(17) . . ?
F69 C127 C103 107(2) . . ?
C103 C127 F67 92.5(17) . . ?
H20A C200 H20B 108.2 . . ?
C201 C200 H20A 109.7 . . ?
C201 C200 H20B 109.7 . . ?
C201 C200 C205 110(3) . . ?
C205 C200 H20A 109.7 . . ?
C205 C200 H20B 109.7 . . ?
C200 C201 H20C 108.6 . . ?
C200 C201 H20D 108.6 . . ?
H20C C201 H20D 107.6 . . ?
C202 C201 C200 115(4) . . ?
C202 C201 H20C 108.6 . . ?
C202 C201 H20D 108.6 . . ?
C201 C202 H20E 104.3 . . ?
C201 C202 H20F 104.3 . . ?
H20E C202 H20F 105.6 . . ?
C203 C202 C201 132(5) . . ?
C203 C202 H20E 104.3 . . ?
C203 C202 H20F 104.3 . . ?
C202 C203 H20G 109.7 . . ?
C202 C203 H20H 109.7 . . ?
C202 C203 C204 110(4) . . ?
H20G C203 H20H 108.2 . . ?
C204 C203 H20G 109.7 . . ?
C204 C203 H20H 109.7 . . ?
C203 C204 H20I 106.4 . . ?
C203 C204 H20J 106.4 . . ?
H20I C204 H20J 106.5 . . ?
C205 C204 C203 124(4) . . ?
C205 C204 H20I 106.4 . . ?
C205 C204 H20J 106.4 . . ?
C200 C205 H20K 110.0 . . ?
C200 C205 H20L 110.0 . . ?
C204 C205 C200 109(3) . . ?
C204 C205 H20K 110.0 . . ?
C204 C205 H20L 110.0 . . ?
H20K C205 H20L 108.3 . . ?
H20M C206 H20N 107.3 . . ?
C207 C206 H20M 108.0 . . ?
C207 C206 H20N 108.0 . . ?
C207 C206 C211 117(3) . . ?
C211 C206 H20M 108.0 . . ?
C211 C206 H20N 108.0 . . ?
C206 C207 H20O 105.1 . . ?
C206 C207 H20P 105.1 . . ?
C206 C207 C208 129(3) . . ?
H20O C207 H20P 105.9 . . ?
C208 C207 H20O 105.1 . . ?
C208 C207 H20P 105.1 . . ?
C207 C208 H20Q 109.4 . . ?
C207 C208 H20R 109.4 . . ?
C207 C208 C209 111(2) . . ?
H20Q C208 H20R 108.0 . . ?
C209 C208 H20Q 109.4 . . ?
C209 C208 H20R 109.4 . . ?
C208 C209 H20S 108.8 . . ?
C208 C209 H20T 108.8 . . ?
H20S C209 H20T 107.7 . . ?
C210 C209 C208 114(2) . . ?
C210 C209 H20S 108.8 . . ?
C210 C209 H20T 108.8 . . ?
C209 C210 H21A 108.4 . . ?
C209 C210 H21B 108.4 . . ?
C209 C210 C211 115(2) . . ?
H21A C210 H21B 107.5 . . ?
C211 C210 H21A 108.4 . . ?
C211 C210 H21B 108.4 . . ?
C206 C211 C210 119(2) . . ?
C206 C211 H21C 107.5 . . ?
C206 C211 H21D 107.5 . . ?
C210 C211 H21C 107.5 . . ?
C210 C211 H21D 107.5 . . ?
H21C C211 H21D 107.0 . . ?
H21E C212 H21F 108.4 . . ?
C213 C212 H21E 110.1 . . ?
C213 C212 H21F 110.1 . . ?
C213 C212 C217 108(2) . . ?
C217 C212 H21E 110.1 . . ?
C217 C212 H21F 110.1 . . ?
C212 C213 H21G 108.4 . . ?
C212 C213 H21H 108.4 . . ?
H21G C213 H21H 107.5 . . ?
C214 C213 C212 115(2) . . ?
C214 C213 H21G 108.4 . . ?
C214 C213 H21H 108.4 . . ?
C213 C214 H21I 108.5 . . ?
C213 C214 H21J 108.5 . . ?
C213 C214 C215 115(2) . . ?
H21I C214 H21J 107.5 . . ?
C215 C214 H21I 108.5 . . ?
C215 C214 H21J 108.5 . . ?
C214 C215 H21K 109.3 . . ?
C214 C215 H21L 109.3 . . ?
C214 C215 C216 112(2) . . ?
H21K C215 H21L 108.0 . . ?
C216 C215 H21K 109.3 . . ?
C216 C215 H21L 109.3 . . ?
C215 C216 H21M 108.8 . . ?
C215 C216 H21N 108.8 . . ?
H21M C216 H21N 107.7 . . ?
C217 C216 C215 114(2) . . ?
C217 C216 H21M 108.8 . . ?
C217 C216 H21N 108.8 . . ?
C212 C217 H21O 108.0 . . ?
C212 C217 H21P 108.0 . . ?
C216 C217 C212 117(2) . . ?
C216 C217 H21O 108.0 . . ?
C216 C217 H21P 108.0 . . ?
H21O C217 H21P 107.3 . . ?
H21Q C218 H21R 107.7 . . ?
C219 C218 H21Q 108.8 . . ?
C219 C218 H21R 108.8 . . ?
C219 C218 C220 113.8(17) . 2_655 ?
C220 C218 H21Q 108.8 2_655 . ?
C220 C218 H21R 108.8 2_655 . ?
C218 C219 H21S 110.5 . . ?
C218 C219 H21T 110.5 . . ?
C218 C219 C220 106.0(18) . . ?
H21S C219 H21T 108.7 . . ?
C220 C219 H21S 110.5 . . ?
C220 C219 H21T 110.5 . . ?
C218 C220 C219 110.4(17) 2_655 . ?
C218 C220 H22A 109.6 2_655 . ?
C218 C220 H22B 109.6 2_655 . ?
C219 C220 H22A 109.6 . . ?
C219 C220 H22B 109.6 . . ?
H22A C220 H22B 108.1 . . ?

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
N7 B2 C5 N1 -43.4(9) . . . . ?
N7 B2 C5 C4 142.1(7) . . . . ?
N7 B2 C25 C26 -87.7(9) . . . . ?
N7 B2 C25 C30 85.9(10) . . . . ?
N7 B2 N9 N8 55.2(7) . . . . ?
N7 B2 N9 C17 -129.6(8) . . . . ?
N7 N6 C12 C13 1.0(9) . . . . ?
N7 C14 C13 C12 2.1(10) . . . . ?
Mo2 N17 N18 B4 1.0(9) . . . . ?
Mo2 N17 N18 C54 -178.7(6) . . . . ?
Mo2 N17 C52 C53 179.4(7) . . . . ?
Mo2 N19 N20 B4 3.2(8) . . . . ?
Mo2 N19 N20 C57 -170.2(5) . . . . ?
Mo2 N19 C55 C56 170.0(6) . . . . ?
Mo2 N12 C45 B4 -10.3(8) . . . . ?
Mo2 N12 C45 C44 163.7(5) . . . . ?
Mo2 N12 C41 B3 11.4(8) . . . . ?
Mo2 N12 C41 C42 -163.4(5) . . . . ?
Mo2 N13 N14 B3 -1.0(8) . . . . ?
Mo2 N13 N14 C48 179.7(5) . . . . ?
Mo2 N13 C46 C47 -178.9(5) . . . . ?
Mo2 N15 N16 B3 -0.5(9) . . . . ?
Mo2 N15 N16 C51 173.3(5) . . . . ?
Mo2 N15 C49 C50 -172.4(7) . . . . ?
Al1 O1 C90 C91 99.8(11) . . . . ?
Al1 O1 C90 C92 -140.6(10) . . . . ?
Al1 O1 C90 C93 -21.9(15) . . . . ?
Al1 O2 C86 C87 -70.5(14) . . . . ?
Al1 O2 C86 C88 173.3(9) . . . . ?
Al1 O2 C86 C89 50.4(14) . . . . ?
Al1 O3 C95 C96 131.1(12) . . . . ?
Al1 O3 C95 C97 -107.8(14) . . . . ?
Al1 O3 C95 C98 19.6(17) . . . . ?
Al1 O4 C82 C83 -171.8(12) . . . . ?
Al1 O4 C82 C84 68.2(17) . . . . ?
Al1 O4 C82 C85 -49.3(19) . . . . ?
O1 Al1 O2 C86 41.1(12) . . . . ?
O1 Al1 O3 C95 165.3(11) . . . . ?
O1 Al1 O4 C82 77.1(14) . . . . ?
O1 C90 C91 F4 -165.0(8) . . . . ?
O1 C90 C91 F5 72.5(10) . . . . ?
O1 C90 C91 F6 -48.3(11) . . . . ?
O1 C90 C92 F1 -45.8(12) . . . . ?
O1 C90 C92 F2 -159.4(9) . . . . ?
O1 C90 C92 F3 79.5(11) . . . . ?
O1 C90 C93 F7 -156.3(9) . . . . ?
O1 C90 C93 F8 84.1(9) . . . . ?
O1 C90 C93 F9 -40.6(13) . . . . ?
N5 B1 N3 N2 -57.5(8) . . . . ?
N5 B1 N3 C8 130.1(9) . . . . ?
N5 B1 C18 C23 82.1(8) . . . . ?
N5 B1 C18 C19 -92.4(9) . . . . ?
N5 B1 C1 N1 45.6(9) . . . . ?
N5 B1 C1 C2 -140.9(7) . . . . ?
C9 C10 C11 N5 1.0(11) . . . . ?
B1 N5 N4 C9 -177.4(7) . . . . ?
B1 N5 N4 Mo1 -2.9(9) . . . . ?
B1 N5 C11 C10 177.1(8) . . . . ?
B1 N3 N2 Mo1 -1.0(9) . . . . ?
B1 N3 N2 C6 -176.0(6) . . . . ?
B1 N3 C8 C7 173.7(8) . . . . ?
B1 C18 C23 C22 -179.7(8) . . . . ?
B1 C18 C19 C20 -179.9(9) . . . . ?
B1 C1 C2 C3 -172.2(7) . . . . ?
Mo1 N2 C6 C7 -172.5(6) . . . . ?
Mo1 N1 C1 B1 10.7(8) . . . . ?
Mo1 N1 C1 C2 -163.1(5) . . . . ?
Mo1 N1 C5 B2 -13.0(8) . . . . ?
Mo1 N1 C5 C4 161.5(5) . . . . ?
Mo1 N8 N9 B2 3.2(8) . . . . ?
Mo1 N8 N9 C17 -173.2(5) . . . . ?
Mo1 N8 C15 C16 173.2(5) . . . . ?
Mo1 N6 C12 C13 173.6(6) . . . . ?
Al2 O5 C115 C116 147(6) . . . . ?
Al2 O5 C115 F77 -173(4) . . . . ?
Al2 O5 C115 F78 88(4) . . . . ?
Al2 O5 C115 F73 -44(3) . . . . ?
Al2 O5 C115 F74 41(5) . . . . ?
Al2 O5 C115 C125 177.5(16) . . . . ?
Al2 O5 C125 C81 -76(4) . . . . ?
Al2 O5 C125 C124 35(4) . . . . ?
Al2 O5 C125 C114 153(3) . . . . ?
Al2 O5 C125 C117 90(4) . . . . ?
Al2 O5 C125 C116 -153(4) . . . . ?
Al2 O5 C125 C115 -174(4) . . . . ?
Al2 O6 C105 C106 -90(4) . . . . ?
Al2 O6 C105 C107 31(5) . . . . ?
Al2 O6 C105 C108 153(4) . . . . ?
Al2 O8 C99 C100 -145(5) . . . . ?
Al2 O8 C99 C101 -27(6) . . . . ?
Al2 O8 C99 C102 92(5) . . . . ?
Al2 O9 C103 C104 11(4) . . . . ?
Al2 O9 C103 C126 131(3) . . . . ?
Al2 O9 C103 C127 -120(4) . . . . ?
O2 Al1 O1 C90 -162.8(10) . . . . ?
O2 Al1 O3 C95 -77.1(12) . . . . ?
O2 Al1 O4 C82 -40.6(14) . . . . ?
O2 C86 C87 F25 -159.5(8) . . . . ?
O2 C86 C87 F26 79.8(10) . . . . ?
O2 C86 C87 F27 -38.2(11) . . . . ?
O2 C86 C88 F19 -166.2(9) . . . . ?
O2 C86 C88 F20 70.9(10) . . . . ?
O2 C86 C88 F21 -47.0(12) . . . . ?
O2 C86 C89 F22 76.5(10) . . . . ?
O2 C86 C89 F23 -41.2(11) . . . . ?
O2 C86 C89 F24 -162.4(8) . . . . ?
N4 N5 B1 N3 61.6(8) . . . . ?
N4 N5 B1 C18 -177.2(6) . . . . ?
N4 N5 B1 C1 -51.0(9) . . . . ?
N4 N5 C11 C10 -1.4(10) . . . . ?
N4 C9 C10 C11 -0.2(11) . . . . ?
C10 C9 N4 N5 -0.7(10) . . . . ?
C10 C9 N4 Mo1 -174.2(6) . . . . ?
B4 N18 C54 C53 179.3(8) . . . . ?
B4 N20 C57 C56 -175.4(8) . . . . ?
B4 C65 C70 C69 -176.7(9) . . . . ?
B4 C65 C66 C67 175.8(9) . . . . ?
B4 C45 C44 C43 175.4(7) . . . . ?
O3 Al1 O1 C90 -40.5(11) . . . . ?
O3 Al1 O2 C86 -76.8(12) . . . . ?
O3 Al1 O4 C82 -164.3(13) . . . . ?
O3 C95 C96 F28 47.3(15) . . . . ?
O3 C95 C96 F29 -83.3(14) . . . . ?
O3 C95 C96 F30 161.6(11) . . . . ?
O3 C95 C97 F70 41.3(17) . . . . ?
O3 C95 C97 F71 -73.0(13) . . . . ?
O3 C95 C97 F72 158.9(14) . . . . ?
O3 C95 C98 F31 29.3(18) . . . . ?
O3 C95 C98 F32 166.2(10) . . . . ?
O3 C95 C98 F33 -84.8(10) . . . . ?
N3 B1 C18 C23 -162.9(7) . . . . ?
N3 B1 C18 C19 22.5(11) . . . . ?
N3 B1 C1 N1 -67.7(8) . . . . ?
N3 B1 C1 C2 105.8(7) . . . . ?
N3 N2 C6 C7 2.0(9) . . . . ?
C11 N5 B1 N3 -116.8(9) . . . . ?
C11 N5 B1 C18 4.5(11) . . . . ?
C11 N5 B1 C1 130.6(8) . . . . ?
C11 N5 N4 C9 1.3(9) . . . . ?
C11 N5 N4 Mo1 175.8(5) . . . . ?
B2 N7 N6 Mo1 3.4(8) . . . . ?
B2 N7 N6 C12 177.3(7) . . . . ?
B2 N7 C14 C13 -178.3(7) . . . . ?
B2 C25 C26 C27 -178.2(9) . . . . ?
B2 C25 C30 C29 178.9(10) . . . . ?
B2 N9 C17 C16 -177.6(7) . . . . ?
O4 Al1 O1 C90 78.7(11) . . . . ?
O4 Al1 O2 C86 163.0(11) . . . . ?
O4 Al1 O3 C95 42.9(12) . . . . ?
O4 C82 C83 F13 44.6(17) . . . . ?
O4 C82 C83 F14 162.4(12) . . . . ?
O4 C82 C83 F15 -75.3(13) . . . . ?
O4 C82 C84 F16 45.1(14) . . . . ?
O4 C82 C84 F17 162.5(11) . . . . ?
O4 C82 C84 F18 -79.4(13) . . . . ?
O4 C82 C85 F10 164.6(11) . . . . ?
O4 C82 C85 F11 -76.9(11) . . . . ?
O4 C82 C85 F12 39.3(17) . . . . ?
N2 N3 C8 C7 0.9(10) . . . . ?
N2 C6 C7 C8 -1.5(10) . . . . ?
C6 C7 C8 N3 0.4(10) . . . . ?
B3 N14 C48 C47 -179.8(7) . . . . ?
B3 N16 C51 C50 173.8(8) . . . . ?
B3 C58 C63 C62 -178.7(8) . . . . ?
B3 C58 C59 C60 178.8(10) . . . . ?
O5 Al2 O6 C105 -72(4) . . . . ?
O5 Al2 O8 C99 -26(5) . . . . ?
O5 Al2 O9 C103 -176(4) . . . . ?
O5 C115 F74 F78 85(4) . . . . ?
O5 C115 C125 C117 125(2) . . . . ?
O5 C115 C125 C116 -151(6) . . . . ?
N1 C1 C2 C3 1.7(10) . . . . ?
O6 Al2 O5 C115 78(3) . . . . ?
O6 Al2 O5 C125 -110(3) . . . . ?
O6 Al2 O8 C99 -146(5) . . . . ?
O6 Al2 O9 C103 -58(4) . . . . ?
O6 C105 C106 F46 75.9(15) . . . . ?
O6 C105 C106 F47 -39(2) . . . . ?
O6 C105 C106 F48 -171.0(19) . . . . ?
O6 C105 C107 F52 -161.7(13) . . . . ?
O6 C105 C107 F53 -47.7(18) . . . . ?
O6 C105 C107 F54 78.0(18) . . . . ?
O6 C105 C108 F49 65(2) . . . . ?
O6 C105 C108 F50 -54.7(19) . . . . ?
O6 C105 C108 F51 -173.6(16) . . . . ?
N8 N9 C17 C16 -2.0(9) . . . . ?
C8 N3 N2 Mo1 173.2(5) . . . . ?
C8 N3 N2 C6 -1.8(9) . . . . ?
C18 B1 N3 N2 -172.1(6) . . . . ?
C18 B1 N3 C8 15.5(12) . . . . ?
C18 B1 C1 N1 165.4(6) . . . . ?
C18 B1 C1 C2 -21.2(10) . . . . ?
C18 C23 C22 C21 1.8(14) . . . . ?
O8 Al2 O5 C115 -42(3) . . . . ?
O8 Al2 O5 C125 130(3) . . . . ?
O8 Al2 O6 C105 50(4) . . . . ?
O8 Al2 O9 C103 63(4) . . . . ?
O8 C99 C100 F37 -165.1(13) . . . . ?
O8 C99 C100 F38 78.3(18) . . . . ?
O8 C99 C100 F39 -45(2) . . . . ?
O8 C99 C101 F34 -165.7(11) . . . . ?
O8 C99 C101 F35 -41.4(15) . . . . ?
O8 C99 C101 F36 75.2(14) . . . . ?
O8 C99 C102 F40 -164.6(14) . . . . ?
O8 C99 C102 F41 76.8(15) . . . . ?
O8 C99 C102 F42 -39.5(17) . . . . ?
N6 N7 B2 C5 50.3(9) . . . . ?
N6 N7 B2 C25 177.8(6) . . . . ?
N6 N7 B2 N9 -61.2(8) . . . . ?
N6 N7 C14 C13 -1.6(9) . . . . ?
C23 C18 C19 C20 5.4(14) . . . . ?
C23 C22 C21 C20 0.2(15) . . . . ?
C23 C22 C21 C24 -178.3(11) . . . . ?
O9 Al2 O5 C115 -165(3) . . . . ?
O9 Al2 O5 C125 8(3) . . . . ?
O9 Al2 O6 C105 173(4) . . . . ?
O9 Al2 O8 C99 93(5) . . . . ?
O9 C103 C104 F43 -37(2) . . . . ?
O9 C103 C104 F44 -160(2) . . . . ?
O9 C103 C104 F45 79.2(15) . . . . ?
O9 C103 C126 F64 -35(2) . . . . ?
O9 C103 C126 F65 -154.7(14) . . . . ?
O9 C103 C126 F66 90.9(19) . . . . ?
O9 C103 C127 F67 85.9(14) . . . . ?
O9 C103 C127 F68 -22(4) . . . . ?
O9 C103 C127 F69 -179.1(15) . . . . ?
N11 C33 C38 C37 176.6(11) . . . . ?
N11 C33 C38 C40 -1.8(17) . . . . ?
N11 C33 C34 C35 -178.2(11) . . . . ?
N11 C33 C34 C39 2.7(17) . . . . ?
C22 C21 C20 C19 0.6(17) . . . . ?
N17 N18 C54 C53 -0.9(10) . . . . ?
N17 C52 C53 C54 -1.5(12) . . . . ?
C21 C20 C19 C18 -3.7(18) . . . . ?
N18 B4 N20 N19 54.6(8) . . . . ?
N18 B4 N20 C57 -133.9(8) . . . . ?
N18 B4 C65 C70 79.8(10) . . . . ?
N18 B4 C65 C66 -93.5(9) . . . . ?
N18 B4 C45 N12 -47.3(9) . . . . ?
N18 B4 C45 C44 139.1(7) . . . . ?
N18 N17 C52 C53 0.9(10) . . . . ?
N19 N20 C57 C56 -3.4(9) . . . . ?
N19 C55 C56 C57 1.4(10) . . . . ?
C19 C18 C23 C22 -4.5(12) . . . . ?
N20 B4 N18 N17 -58.5(9) . . . . ?
N20 B4 N18 C54 121.2(9) . . . . ?
N20 B4 C65 C70 -36.3(11) . . . . ?
N20 B4 C65 C66 150.4(8) . . . . ?
N20 B4 C45 N12 67.8(8) . . . . ?
N20 B4 C45 C44 -105.8(7) . . . . ?
N20 N19 C55 C56 -3.4(9) . . . . ?
C24 C21 C20 C19 179.2(12) . . . . ?
N12 C45 C44 C43 1.7(10) . . . . ?
C1 B1 N3 N2 60.1(8) . . . . ?
C1 B1 N3 C8 -112.3(9) . . . . ?
C1 B1 C18 C23 -41.3(9) . . . . ?
C1 B1 C18 C19 144.2(8) . . . . ?
C1 N1 C5 B2 -178.9(6) . . . . ?
C1 N1 C5 C4 -4.3(10) . . . . ?
C1 C2 C3 C4 -4.6(11) . . . . ?
N13 N14 C48 C47 -0.6(8) . . . . ?
N13 C46 C47 C48 -1.3(9) . . . . ?
C2 C3 C4 C5 3.2(11) . . . . ?
N14 B3 N16 N15 59.9(9) . . . . ?
N14 B3 N16 C51 -112.3(9) . . . . ?
N14 B3 C41 N12 -68.2(8) . . . . ?
N14 B3 C41 C42 106.6(7) . . . . ?
N14 B3 C58 C63 -164.3(7) . . . . ?
N14 B3 C58 C59 24.2(12) . . . . ?
N14 N13 C46 C47 1.0(8) . . . . ?
C3 C4 C5 B2 175.7(7) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
N15 N16 C51 C50 0.7(10) . . . . ?
N16 B3 N14 N13 -56.8(8) . . . . ?
N16 B3 N14 C48 122.3(8) . . . . ?
N16 B3 C41 N12 44.6(9) . . . . ?
N16 B3 C41 C42 -140.7(7) . . . . ?
N16 B3 C58 C63 78.9(8) . . . . ?
N16 B3 C58 C59 -92.7(10) . . . . ?
N16 N15 C49 C50 0.4(10) . . . . ?
N16 C51 C50 C49 -0.4(12) . . . . ?
C5 B2 C25 C26 37.2(11) . . . . ?
C5 B2 C25 C30 -149.2(8) . . . . ?
C5 B2 N9 N8 -61.6(7) . . . . ?
C5 B2 N9 C17 113.7(9) . . . . ?
C5 N1 C1 B1 176.7(6) . . . . ?
C5 N1 C1 C2 2.9(10) . . . . ?
C25 B2 C5 N1 -166.5(6) . . . . ?
C25 B2 C5 C4 19.0(10) . . . . ?
C25 B2 N9 N8 172.5(6) . . . . ?
C25 B2 N9 C17 -12.2(11) . . . . ?
C25 C26 C27 C28 0.7(17) . . . . ?
N22 C73 C74 C75 -177.8(11) . . . . ?
N22 C73 C74 C79 -1.4(16) . . . . ?
N22 C73 C78 C77 179.3(9) . . . . ?
N22 C73 C78 C80 -0.7(12) . . . . ?
C26 C25 C30 C29 -7.3(15) . . . . ?
C26 C27 C28 C29 -9.5(18) . . . . ?
C26 C27 C28 C31 177.3(13) . . . . ?
N9 B2 C5 N1 69.0(8) . . . . ?
N9 B2 C5 C4 -105.4(7) . . . . ?
N9 B2 C25 C26 156.5(7) . . . . ?
N9 B2 C25 C30 -30.0(11) . . . . ?
N9 N8 C15 C16 -1.7(8) . . . . ?
N9 C17 C16 C15 0.9(9) . . . . ?
C27 C28 C29 C30 9.9(19) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C30 C25 C26 C27 7.7(14) . . . . ?
C31 C28 C29 C30 -176.8(14) . . . . ?
C17 C16 C15 N8 0.5(9) . . . . ?
C15 N8 N9 B2 178.7(6) . . . . ?
C15 N8 N9 C17 2.3(8) . . . . ?
C14 N7 B2 C5 -133.4(8) . . . . ?
C14 N7 B2 C25 -5.9(10) . . . . ?
C14 N7 B2 N9 115.1(8) . . . . ?
C14 N7 N6 Mo1 -173.5(5) . . . . ?
C14 N7 N6 C12 0.4(8) . . . . ?
C14 C13 C12 N6 -1.9(10) . . . . ?
C32 N11 C33 C38 -172.8(12) . . . . ?
C32 N11 C33 C34 5.3(18) . . . . ?
C33 C38 C37 C36 2(2) . . . . ?
C38 C33 C34 C35 -0.2(17) . . . . ?
C38 C33 C34 C39 -179.3(11) . . . . ?
C38 C37 C36 C35 -1(3) . . . . ?
C37 C36 C35 C34 0(3) . . . . ?
C36 C35 C34 C33 0.9(19) . . . . ?
C36 C35 C34 C39 -179.9(13) . . . . ?
C34 C33 C38 C37 -1.5(18) . . . . ?
C34 C33 C38 C40 -179.9(12) . . . . ?
C40 C38 C37 C36 -179.3(15) . . . . ?
C46 N13 N14 B3 179.1(6) . . . . ?
C46 N13 N14 C48 -0.2(8) . . . . ?
C46 C47 C48 N14 1.2(9) . . . . ?
C51 C50 C49 N15 0.0(12) . . . . ?
C49 N15 N16 B3 -174.5(7) . . . . ?
C49 N15 N16 C51 -0.7(9) . . . . ?
C52 N17 N18 B4 179.8(7) . . . . ?
C52 N17 N18 C54 0.0(9) . . . . ?
C52 C53 C54 N18 1.5(12) . . . . ?
C55 N19 N20 B4 177.5(7) . . . . ?
C55 N19 N20 C57 4.1(8) . . . . ?
C55 C56 C57 N20 1.3(10) . . . . ?
C65 B4 N18 N17 -176.9(6) . . . . ?
C65 B4 N18 C54 2.8(12) . . . . ?
C65 B4 N20 N19 169.5(6) . . . . ?
C65 B4 N20 C57 -19.0(12) . . . . ?
C65 B4 C45 N12 -169.2(6) . . . . ?
C65 B4 C45 C44 17.1(11) . . . . ?
C65 C70 C69 C68 -0.1(17) . . . . ?
C70 C65 C66 C67 2.0(14) . . . . ?
C70 C69 C68 C67 4.0(17) . . . . ?
C70 C69 C68 C71 -179.9(12) . . . . ?
C69 C68 C67 C66 -4.8(17) . . . . ?
F55 C81 C125 O5 32.9(16) . . . . ?
F55 C81 C125 C124 -77.5(14) . . . . ?
F55 C81 C125 C114 166.5(15) . . . . ?
F56 C81 C125 O5 -78.0(18) . . . . ?
F56 C81 C125 C124 171.6(15) . . . . ?
F56 C81 C125 C114 55.6(19) . . . . ?
F57 C81 C125 O5 141.3(14) . . . . ?
F57 C81 C125 C124 30.9(18) . . . . ?
F57 C81 C125 C114 -85(2) . . . . ?
C68 C67 C66 C65 1.8(17) . . . . ?
C66 C65 C70 C69 -2.9(14) . . . . ?
F58 C124 C125 O5 160.6(18) . . . . ?
F58 C124 C125 C81 -81(2) . . . . ?
F58 C124 C125 C114 36(2) . . . . ?
F59 C124 C125 O5 44.9(19) . . . . ?
F59 C124 C125 C81 162.8(16) . . . . ?
F59 C124 C125 C114 -79(2) . . . . ?
F60 C124 C125 O5 -79.7(18) . . . . ?
F60 C124 C125 C81 38.3(19) . . . . ?
F60 C124 C125 C114 156.0(18) . . . . ?
C71 C68 C67 C66 179.1(12) . . . . ?
C45 B4 N18 N17 54.1(9) . . . . ?
C45 B4 N18 C54 -126.1(9) . . . . ?
C45 B4 N20 N19 -63.0(8) . . . . ?
C45 B4 N20 C57 108.5(9) . . . . ?
C45 B4 C65 C70 -155.5(8) . . . . ?
C45 B4 C65 C66 31.2(12) . . . . ?
C45 N12 C41 B3 179.9(6) . . . . ?
C45 N12 C41 C42 5.2(10) . . . . ?
C45 C44 C43 C42 0.9(11) . . . . ?
C44 C43 C42 C41 -0.5(11) . . . . ?
F61 C114 C125 O5 170.6(16) . . . . ?
F61 C114 C125 C81 39(2) . . . . ?
F61 C114 C125 C124 -74(2) . . . . ?
F62 C114 C125 O5 -81.8(19) . . . . ?
F62 C114 C125 C81 146.5(13) . . . . ?
F62 C114 C125 C124 33.4(19) . . . . ?
F63 C114 C125 O5 52(2) . . . . ?
F63 C114 C125 C81 -80.1(18) . . . . ?
F63 C114 C125 C124 166.7(15) . . . . ?
C43 C42 C41 B3 -177.2(7) . . . . ?
C43 C42 C41 N12 -2.4(10) . . . . ?
C41 B3 N14 N13 59.9(7) . . . . ?
C41 B3 N14 C48 -121.0(8) . . . . ?
C41 B3 N16 N15 -52.0(9) . . . . ?
C41 B3 N16 C51 135.8(8) . . . . ?
C41 B3 C58 C63 -43.6(9) . . . . ?
C41 B3 C58 C59 144.9(8) . . . . ?
C41 N12 C45 B4 -178.8(6) . . . . ?
C41 N12 C45 C44 -4.8(10) . . . . ?
C58 B3 N14 N13 -174.3(6) . . . . ?
C58 B3 N14 C48 4.8(12) . . . . ?
C58 B3 N16 N15 -176.1(6) . . . . ?
C58 B3 N16 C51 11.6(11) . . . . ?
C58 B3 C41 N12 164.5(6) . . . . ?
C58 B3 C41 C42 -20.8(9) . . . . ?
C58 C63 C62 C61 3.8(14) . . . . ?
C63 C58 C59 C60 7.0(14) . . . . ?
C63 C62 C61 C60 -2.0(16) . . . . ?
C63 C62 C61 C64 -179.8(11) . . . . ?
C62 C61 C60 C59 2.9(18) . . . . ?
C61 C60 C59 C58 -5.8(18) . . . . ?
C59 C58 C63 C62 -6.0(12) . . . . ?
F79 C117 C125 O5 172(2) . . . . ?
F79 C117 C125 C116 43(4) . . . . ?
F79 C117 C125 C115 83(4) . . . . ?
F80 C117 C125 O5 62(3) . . . . ?
F80 C117 C125 C116 -67(3) . . . . ?
F80 C117 C125 C115 -27(4) . . . . ?
F81 C117 C125 O5 -77(5) . . . . ?
F81 C117 C125 C116 155(5) . . . . ?
F81 C117 C125 C115 -165(5) . . . . ?
C116 F77 C115 O5 -59(10) . . . . ?
C116 F77 C115 F78 43(9) . . . . ?
C116 F77 C115 F73 172(9) . . . . ?
C116 F77 C115 F74 88(9) . . . . ?
C116 F77 C115 F75 127(10) . . . . ?
C116 F77 C115 C125 -52(8) . . . . ?
C116 F77 F75 C115 -25(4) . . . . ?
C116 F78 C115 O5 112(7) . . . . ?
C116 F78 C115 F77 -34(7) . . . . ?
C116 F78 C115 F73 -136(9) . . . . ?
C116 F78 C115 F74 -142(7) . . . . ?
C116 F78 C115 F75 -66(7) . . . . ?
C116 F78 C115 C125 68(7) . . . . ?
C116 F78 F74 C115 24(5) . . . . ?
C116 C115 F74 F78 -32(6) . . . . ?
C116 C115 F75 F77 37(7) . . . . ?
C116 C115 C125 O5 151(6) . . . . ?
C116 C115 C125 C117 -85(6) . . . . ?
F76 C116 F77 C115 -175(11) . . . . ?
F76 C116 F77 F75 -132(5) . . . . ?
F76 C116 F78 C115 -168(8) . . . . ?
F76 C116 F78 F74 155(4) . . . . ?
F76 C116 C115 O5 -48(28) . . . . ?
F76 C116 C115 F77 164(32) . . . . ?
F76 C116 C115 F78 37(24) . . . . ?
F76 C116 C115 F73 150(19) . . . . ?
F76 C116 C115 F74 64(26) . . . . ?
F76 C116 C115 F75 137(28) . . . . ?
F76 C116 C115 C125 -70(25) . . . . ?
F76 C116 F75 F77 58(6) . . . . ?
F76 C116 F75 C115 -165(11) . . . . ?
F76 C116 C125 O5 127(4) . . . . ?
F76 C116 C125 C117 -100(5) . . . . ?
F76 C116 C125 C115 161(9) . . . . ?
F77 C116 F78 C115 102(8) . . . . ?
F77 C116 F78 F74 66(7) . . . . ?
F77 C116 C115 O5 148(5) . . . . ?
F77 C116 C115 F78 -127(9) . . . . ?
F77 C116 C115 F73 -14(15) . . . . ?
F77 C116 C115 F74 -100(7) . . . . ?
F77 C116 C115 F75 -27(5) . . . . ?
F77 C116 C115 C125 126(7) . . . . ?
F77 C116 F75 C115 137(8) . . . . ?
F77 C116 C125 O5 -124(6) . . . . ?
F77 C116 C125 C117 9(6) . . . . ?
F77 C116 C125 C115 -90(6) . . . . ?
F77 C115 F74 F78 -76(4) . . . . ?
F77 C115 F75 C116 -37(7) . . . . ?
F77 C115 C125 O5 -175(3) . . . . ?
F77 C115 C125 C117 -50(3) . . . . ?
F77 C115 C125 C116 35(6) . . . . ?
F78 C116 F77 C115 -91(9) . . . . ?
F78 C116 F77 F75 -48(6) . . . . ?
F78 C116 C115 O5 -85(6) . . . . ?
F78 C116 C115 F77 127(9) . . . . ?
F78 C116 C115 F73 113(9) . . . . ?
F78 C116 C115 F74 27(5) . . . . ?
F78 C116 C115 F75 99(5) . . . . ?
F78 C116 C115 C125 -107(5) . . . . ?
F78 C116 F75 F77 144(6) . . . . ?
F78 C116 F75 C115 -79(6) . . . . ?
F78 C116 C125 O5 41(4) . . . . ?
F78 C116 C125 C117 174(4) . . . . ?
F78 C116 C125 C115 75(6) . . . . ?
F78 C115 F75 C116 57(7) . . . . ?
F78 C115 F75 F77 94(5) . . . . ?
F78 C115 C125 O5 96(3) . . . . ?
F78 C115 C125 C117 -139(4) . . . . ?
F78 C115 C125 C116 -55(6) . . . . ?
C115 O5 C125 C117 -96(3) . . . . ?
C115 O5 C125 C116 21(4) . . . . ?
C115 C116 F77 F75 43(8) . . . . ?
C115 C116 F78 F74 -36(7) . . . . ?
C115 C116 F75 F77 -137(8) . . . . ?
C115 C116 C125 O5 -34(6) . . . . ?
C115 C116 C125 C117 99(5) . . . . ?
C115 F77 F75 C116 25(4) . . . . ?
F73 C115 F74 F78 -175(4) . . . . ?
F73 C115 F75 C116 -172(7) . . . . ?
F73 C115 F75 F77 -135(4) . . . . ?
F73 C115 C125 O5 -59(5) . . . . ?
F73 C115 C125 C117 65(5) . . . . ?
F73 C115 C125 C116 150(9) . . . . ?
F74 F78 C115 O5 -106(3) . . . . ?
F74 F78 C115 C116 142(7) . . . . ?
F74 F78 C115 F77 108(3) . . . . ?
F74 F78 C115 F73 6(6) . . . . ?
F74 F78 C115 F75 76(3) . . . . ?
F74 F78 C115 C125 -150(4) . . . . ?
F74 C115 F75 C116 104(7) . . . . ?
F74 C115 F75 F77 140(4) . . . . ?
F74 C115 C125 O5 66(6) . . . . ?
F74 C115 C125 C117 -169(6) . . . . ?
F74 C115 C125 C116 -84(9) . . . . ?
F75 C116 F77 C115 -43(8) . . . . ?
F75 C116 F78 C115 73(4) . . . . ?
F75 C116 F78 F74 37(5) . . . . ?
F75 C116 C115 O5 176(3) . . . . ?
F75 C116 C115 F77 27(5) . . . . ?
F75 C116 C115 F78 -99(5) . . . . ?
F75 C116 C115 F73 14(11) . . . . ?
F75 C116 C115 F74 -73(3) . . . . ?
F75 C116 C115 C125 154(4) . . . . ?
F75 C116 C125 O5 -69(9) . . . . ?
F75 C116 C125 C117 64(8) . . . . ?
F75 C116 C125 C115 -35(5) . . . . ?
F75 F77 C115 O5 174(6) . . . . ?
F75 F77 C115 C116 -127(10) . . . . ?
F75 F77 C115 F78 -84(4) . . . . ?
F75 F77 C115 F73 45(4) . . . . ?
F75 F77 C115 F74 -39(4) . . . . ?
F75 F77 C115 C125 -179(5) . . . . ?
F75 C115 F74 F78 -96(4) . . . . ?
F75 C115 C125 O5 -175(5) . . . . ?
F75 C115 C125 C117 -51(5) . . . . ?
F75 C115 C125 C116 34(6) . . . . ?
C64 C61 C60 C59 -179.3(12) . . . . ?
C72 N22 C73 C74 -4.6(14) . . . . ?
C72 N22 C73 C78 176.9(8) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C73 C78 C77 0.8(14) . . . . ?
C74 C73 C78 C80 -179.1(10) . . . . ?
C74 C75 C76 C77 3(3) . . . . ?
C75 C76 C77 C78 -2(2) . . . . ?
C76 C77 C78 C73 -0.2(19) . . . . ?
C76 C77 C78 C80 179.7(13) . . . . ?
C78 C73 C74 C75 0.6(16) . . . . ?
C78 C73 C74 C79 176.9(11) . . . . ?
C79 C74 C75 C76 -179.0(15) . . . . ?
C83 C82 C84 F16 -74.6(14) . . . . ?
C83 C82 C84 F17 42.9(17) . . . . ?
C83 C82 C84 F18 160.9(12) . . . . ?
C83 C82 C85 F10 -73.5(17) . . . . ?
C83 C82 C85 F11 44.9(12) . . . . ?
C83 C82 C85 F12 161.1(12) . . . . ?
C84 C82 C83 F13 163.9(13) . . . . ?
C84 C82 C83 F14 -78.4(17) . . . . ?
C84 C82 C83 F15 43.9(15) . . . . ?
C84 C82 C85 F10 46.0(16) . . . . ?
C84 C82 C85 F11 164.5(9) . . . . ?
C84 C82 C85 F12 -79.3(14) . . . . ?
C85 C82 C83 F13 -78.4(16) . . . . ?
C85 C82 C83 F14 39.3(18) . . . . ?
C85 C82 C83 F15 161.6(11) . . . . ?
C85 C82 C84 F16 165.4(11) . . . . ?
C85 C82 C84 F17 -77.2(14) . . . . ?
C85 C82 C84 F18 40.9(14) . . . . ?
C87 C86 C88 F19 75.8(11) . . . . ?
C87 C86 C88 F20 -47.2(10) . . . . ?
C87 C86 C88 F21 -165.1(9) . . . . ?
C87 C86 C89 F22 -161.7(8) . . . . ?
C87 C86 C89 F23 80.6(9) . . . . ?
C87 C86 C89 F24 -40.6(11) . . . . ?
C88 C86 C87 F25 -42.1(12) . . . . ?
C88 C86 C87 F26 -162.9(8) . . . . ?
C88 C86 C87 F27 79.2(10) . . . . ?
C88 C86 C89 F22 -45.5(10) . . . . ?
C88 C86 C89 F23 -163.2(8) . . . . ?
C88 C86 C89 F24 75.6(10) . . . . ?
C89 C86 C87 F25 76.4(11) . . . . ?
C89 C86 C87 F26 -44.4(10) . . . . ?
C89 C86 C87 F27 -162.3(8) . . . . ?
C89 C86 C88 F19 -41.3(12) . . . . ?
C89 C86 C88 F20 -164.3(8) . . . . ?
C89 C86 C88 F21 77.8(10) . . . . ?
C91 C90 C92 F1 73.2(12) . . . . ?
C91 C90 C92 F2 -40.3(13) . . . . ?
C91 C90 C92 F3 -161.5(9) . . . . ?
C91 C90 C93 F7 82.3(12) . . . . ?
C91 C90 C93 F8 -37.3(10) . . . . ?
C91 C90 C93 F9 -161.9(10) . . . . ?
C92 C90 C91 F4 77.7(12) . . . . ?
C92 C90 C91 F5 -44.7(12) . . . . ?
C92 C90 C91 F6 -165.6(9) . . . . ?
C92 C90 C93 F7 -39.2(13) . . . . ?
C92 C90 C93 F8 -158.8(9) . . . . ?
C92 C90 C93 F9 76.6(12) . . . . ?
C93 C90 C91 F4 -43.2(12) . . . . ?
C93 C90 C91 F5 -165.6(8) . . . . ?
C93 C90 C91 F6 73.5(10) . . . . ?
C93 C90 C92 F1 -165.3(9) . . . . ?
C93 C90 C92 F2 81.2(12) . . . . ?
C93 C90 C92 F3 -40.0(13) . . . . ?
C96 C95 C97 F70 158.3(13) . . . . ?
C96 C95 C97 F71 44.0(14) . . . . ?
C96 C95 C97 F72 -84.1(19) . . . . ?
C96 C95 C98 F31 -82.3(16) . . . . ?
C96 C95 C98 F32 54.6(15) . . . . ?
C96 C95 C98 F33 163.6(10) . . . . ?
C97 C95 C96 F28 -74.7(16) . . . . ?
C97 C95 C96 F29 154.8(13) . . . . ?
C97 C95 C96 F30 39.6(16) . . . . ?
C97 C95 C98 F31 156.6(14) . . . . ?
C97 C95 C98 F32 -66.4(16) . . . . ?
C97 C95 C98 F33 42.6(13) . . . . ?
C98 C95 C96 F28 163.2(13) . . . . ?
C98 C95 C96 F29 32.7(15) . . . . ?
C98 C95 C96 F30 -82.5(13) . . . . ?
C98 C95 C97 F70 -84.8(14) . . . . ?
C98 C95 C97 F71 160.9(10) . . . . ?
C98 C95 C97 F72 33(2) . . . . ?
C100 C99 C101 F34 -47.9(17) . . . . ?
C100 C99 C101 F35 76.4(16) . . . . ?
C100 C99 C101 F36 -167.0(14) . . . . ?
C100 C99 C102 F40 75.0(18) . . . . ?
C100 C99 C102 F41 -43.6(16) . . . . ?
C100 C99 C102 F42 -159.9(14) . . . . ?
C101 C99 C100 F37 75.9(15) . . . . ?
C101 C99 C100 F38 -41(2) . . . . ?
C101 C99 C100 F39 -164.4(17) . . . . ?
C101 C99 C102 F40 -44.6(17) . . . . ?
C101 C99 C102 F41 -163.1(12) . . . . ?
C101 C99 C102 F42 80.5(14) . . . . ?
C102 C99 C100 F37 -43.8(16) . . . . ?
C102 C99 C100 F38 -160.4(15) . . . . ?
C102 C99 C100 F39 76(2) . . . . ?
C102 C99 C101 F34 74.4(14) . . . . ?
C102 C99 C101 F35 -161.3(12) . . . . ?
C102 C99 C101 F36 -44.7(14) . . . . ?
C104 C103 C126 F64 85(2) . . . . ?
C104 C103 C126 F65 -34(2) . . . . ?
C104 C103 C126 F66 -148.6(17) . . . . ?
C104 C103 C127 F67 -39(2) . . . . ?
C104 C103 C127 F68 -147(3) . . . . ?
C104 C103 C127 F69 56(2) . . . . ?
C106 C105 C107 F52 -43.0(18) . . . . ?
C106 C105 C107 F53 71.0(19) . . . . ?
C106 C105 C107 F54 -163.2(16) . . . . ?
C106 C105 C108 F49 -50(2) . . . . ?
C106 C105 C108 F50 -169.0(16) . . . . ?
C106 C105 C108 F51 72(2) . . . . ?
C107 C105 C106 F46 -47.4(17) . . . . ?
C107 C105 C106 F47 -162.4(16) . . . . ?
C107 C105 C106 F48 66(2) . . . . ?
C107 C105 C108 F49 -171.5(18) . . . . ?
C107 C105 C108 F50 69.1(19) . . . . ?
C107 C105 C108 F51 -50(2) . . . . ?
C108 C105 C106 F46 -168.2(14) . . . . ?
C108 C105 C106 F47 77(2) . . . . ?
C108 C105 C106 F48 -55(2) . . . . ?
C108 C105 C107 F52 77.7(17) . . . . ?
C108 C105 C107 F53 -168.3(17) . . . . ?
C108 C105 C107 F54 -43(2) . . . . ?
C109 C110 C111 C112 -54.7(18) . . . . ?
C110 C109 C113 C94 -56.4(18) . . . . ?
C110 C111 C112 C94 53.3(18) . . . . ?
C112 C94 C113 C109 53.3(17) . . . . ?
C113 C94 C112 C111 -52.5(17) . . . . ?
C113 C109 C110 C111 56.9(19) . . . . ?
C125 O5 C115 C116 -31(6) . . . . ?
C125 O5 C115 F77 9(5) . . . . ?
C125 O5 C115 F78 -89(4) . . . . ?
C125 O5 C115 F73 139(3) . . . . ?
C125 O5 C115 F74 -136(4) . . . . ?
C125 C116 F77 C115 71(5) . . . . ?
C125 C116 F77 F75 114(6) . . . . ?
C125 C116 F78 C115 -63(4) . . . . ?
C125 C116 F78 F74 -100(4) . . . . ?
C125 C116 C115 O5 22(4) . . . . ?
C125 C116 C115 F77 -126(7) . . . . ?
C125 C116 C115 F78 107(5) . . . . ?
C125 C116 C115 F73 -140(9) . . . . ?
C125 C116 C115 F74 134(3) . . . . ?
C125 C116 C115 F75 -154(4) . . . . ?
C125 C116 F75 F77 -104(10) . . . . ?
C125 C116 F75 C115 33(5) . . . . ?
C125 C115 F74 F78 43(6) . . . . ?
C125 C115 F75 C116 -36(6) . . . . ?
C125 C115 F75 F77 1(6) . . . . ?
C126 C103 C104 F43 -159.1(18) . . . . ?
C126 C103 C104 F44 78(3) . . . . ?
C126 C103 C104 F45 -43.4(18) . . . . ?
C126 C103 C127 F67 -156.7(14) . . . . ?
C126 C103 C127 F68 96(4) . . . . ?
C126 C103 C127 F69 -62(2) . . . . ?
C127 C103 C104 F43 88(2) . . . . ?
C127 C103 C104 F44 -36(3) . . . . ?
C127 C103 C104 F45 -156.6(16) . . . . ?
C127 C103 C126 F64 -149(2) . . . . ?
C127 C103 C126 F65 91.3(19) . . . . ?
C127 C103 C126 F66 -23(2) . . . . ?
C200 C201 C202 C203 37(8) . . . . ?
C201 C200 C205 C204 22(5) . . . . ?
C201 C202 C203 C204 -48(8) . . . . ?
C202 C203 C204 C205 49(6) . . . . ?
C203 C204 C205 C200 -38(6) . . . . ?
C205 C200 C201 C202 -19(6) . . . . ?
C206 C207 C208 C209 21(5) . . . . ?
C207 C206 C211 C210 17(5) . . . . ?
C207 C208 C209 C210 -35(4) . . . . ?
C208 C209 C210 C211 42(4) . . . . ?
C209 C210 C211 C206 -34(4) . . . . ?
C211 C206 C207 C208 -12(6) . . . . ?
C212 C213 C214 C215 -57(3) . . . . ?
C213 C212 C217 C216 -47(3) . . . . ?
C213 C214 C215 C216 47(3) . . . . ?
C214 C215 C216 C217 -39(3) . . . . ?
C215 C216 C217 C212 42(4) . . . . ?
C217 C212 C213 C214 55(3) . . . . ?
C218 C219 C220 C218 -56(2) . . . 2_655 ?
C220 C218 C219 C220 58(2) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_cu_20230221CA672_0m_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: ...
;
_vrf_PLAT020_cu_20230221CA672_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.216 Report
RESPONSE: ...
;
_vrf_PLAT230_cu_20230221CA672_0m_a 
;
PROBLEM: Hirshfeld Test Diff for    C103     --C126     .        7.5 s.u.  
RESPONSE: non coordinated disordered cation
;
_vrf_PLAT241_cu_20230221CA672_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O6 Check 
RESPONSE: non coordinated disordered cation
;
_vrf_PLAT242_cu_20230221CA672_0m_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Al2 Check 
RESPONSE: non coordinated disordered cation
;
_vrf_PLAT972_cu_20230221CA672_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Mo2            -2.61 eA-3  
RESPONSE: Q peak besides a heavy metal Mo
;
# end Validation Reply Form
