# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NBu4-1
_database_code_depnum_ccdc_archive 'CCDC 1428590'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Mo6 N2 O18, 2(C16 H36 N)'
_chemical_formula_sum            'C42 H80 Mo6 N4 O18'
_chemical_formula_weight         1504.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6395(2)
_cell_length_b                   33.6792(5)
_cell_length_c                   14.0382(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5770(10)
_cell_angle_gamma                90.00
_cell_volume                     5501.02(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    27848
_cell_measurement_theta_min      2.8794
_cell_measurement_theta_max      32.6039

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122706
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         32.678
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18893
_reflns_number_gt                15094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.7752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18893
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5249(3) 0.23559(11) 0.6876(3) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.5400(4) 0.21397(12) 0.7717(3) 0.0222(8) Uani 1 1 d . . . . .
H2 H 0.4991 0.2210 0.8252 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6151(3) 0.18229(12) 0.7763(3) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.6244 0.1681 0.8328 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6775(3) 0.17144(11) 0.6964(3) 0.0165(7) Uani 1 1 d . . . . .
C5 C 0.6584(3) 0.19197(11) 0.6114(3) 0.0164(7) Uani 1 1 d . . . . .
H5 H 0.6962 0.1841 0.5570 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5840(3) 0.22402(11) 0.6068(3) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.5733 0.2379 0.5499 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8144(4) 0.12777(12) 0.7861(3) 0.0237(8) Uani 1 1 d . . . . .
H7 H 0.7957 0.1351 0.8476 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8985(4) 0.10177(13) 0.7625(3) 0.0278(9) Uani 1 1 d . . . . .
H8 H 0.9470 0.0881 0.8048 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8988(4) 0.09923(13) 0.6619(3) 0.0282(9) Uani 1 1 d . . . . .
H9 H 0.9473 0.0835 0.6262 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8153(4) 0.12384(12) 0.6269(3) 0.0224(8) Uani 1 1 d . . . . .
H10 H 0.7973 0.1282 0.5627 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2981(3) 0.21756(11) 0.4982(3) 0.0188(7) Uani 1 1 d . . . . .
H11A H 0.2727 0.2426 0.5243 0.023 Uiso 1 1 calc R U . . .
H11B H 0.3765 0.2133 0.5213 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3005(4) 0.22195(12) 0.3912(3) 0.0217(8) Uani 1 1 d . . . . .
H12A H 0.2229 0.2239 0.3647 0.026 Uiso 1 1 calc R U . . .
H12B H 0.3376 0.1991 0.3632 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3680(4) 0.25995(12) 0.3700(3) 0.0242(8) Uani 1 1 d . . . . .
H13A H 0.3233 0.2828 0.3889 0.029 Uiso 1 1 calc R U . . .
H13B H 0.4390 0.2599 0.4078 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3962(4) 0.26401(14) 0.2655(3) 0.0310(10) Uani 1 1 d . . . . .
H14A H 0.4463 0.2428 0.2477 0.046 Uiso 1 1 calc R U . . .
H14B H 0.4336 0.2890 0.2553 0.046 Uiso 1 1 calc R U . . .
H14C H 0.3266 0.2628 0.2273 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2610(4) 0.14415(12) 0.5063(3) 0.0246(8) Uani 1 1 d . . . . .
H15A H 0.2536 0.1435 0.4373 0.029 Uiso 1 1 calc R U . . .
H15B H 0.2074 0.1249 0.5306 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3820(4) 0.13063(13) 0.5344(3) 0.0290(9) Uani 1 1 d . . . . .
H16A H 0.4374 0.1504 0.5149 0.035 Uiso 1 1 calc R U . . .
H16B H 0.3890 0.1276 0.6030 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4064(5) 0.09118(15) 0.4862(5) 0.0442(14) Uani 1 1 d . . . . .
H17A H 0.3478 0.0722 0.5035 0.053 Uiso 1 1 calc R U . . .
H17B H 0.4008 0.0948 0.4177 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5230(5) 0.07399(19) 0.5120(4) 0.0523(16) Uani 1 1 d . . . . .
H18A H 0.5818 0.0923 0.4942 0.078 Uiso 1 1 calc R U . . .
H18B H 0.5329 0.0494 0.4787 0.078 Uiso 1 1 calc R U . . .
H18C H 0.5284 0.0693 0.5794 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2386(4) 0.18968(13) 0.6462(3) 0.0230(8) Uani 1 1 d . . . . .
H19A H 0.3197 0.1869 0.6625 0.028 Uiso 1 1 calc R U . . .
H19B H 0.2169 0.2166 0.6621 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1731(4) 0.16189(14) 0.7099(3) 0.0308(10) Uani 1 1 d . . . . .
H20A H 0.1942 0.1345 0.6975 0.037 Uiso 1 1 calc R U . . .
H20B H 0.0911 0.1648 0.6982 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2051(5) 0.17309(19) 0.8139(4) 0.0462(14) Uani 1 1 d . . . . .
H21A H 0.2868 0.1688 0.8246 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1903 0.2012 0.8227 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1413(6) 0.1503(2) 0.8871(4) 0.0596(18) Uani 1 1 d . . . . .
H22A H 0.0603 0.1547 0.8781 0.089 Uiso 1 1 calc R U . . .
H22B H 0.1654 0.1589 0.9496 0.089 Uiso 1 1 calc R U . . .
H22C H 0.1573 0.1224 0.8805 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0993(3) 0.18913(12) 0.5071(3) 0.0209(8) Uani 1 1 d . . . . .
H23A H 0.0550 0.1691 0.5396 0.025 Uiso 1 1 calc R U . . .
H23B H 0.0937 0.1833 0.4394 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0438(3) 0.22920(12) 0.5236(3) 0.0219(8) Uani 1 1 d . . . . .
H24A H 0.0808 0.2494 0.4860 0.026 Uiso 1 1 calc R U . . .
H24B H 0.0516 0.2365 0.5903 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0829(4) 0.22598(14) 0.4943(4) 0.0293(9) Uani 1 1 d . . . . .
H25A H -0.0886 0.2172 0.4284 0.035 Uiso 1 1 calc R U . . .
H25B H -0.1182 0.2057 0.5330 0.035 Uiso 1 1 calc R U . . .
C26 C -0.1501(4) 0.26396(14) 0.5037(4) 0.0317(10) Uani 1 1 d . . . . .
H26A H -0.1443 0.2731 0.5684 0.048 Uiso 1 1 calc R U . . .
H26B H -0.2293 0.2592 0.4865 0.048 Uiso 1 1 calc R U . . .
H26C H -0.1195 0.2837 0.4622 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3179(4) 0.51299(13) 0.2954(3) 0.0293(10) Uani 1 1 d . . . . .
H27A H 0.3783 0.5328 0.2924 0.035 Uiso 1 1 calc R U . . .
H27B H 0.3544 0.4878 0.3106 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2613(5) 0.50957(17) 0.1971(4) 0.0409(12) Uani 1 1 d . . . . .
H28A H 0.2123 0.5324 0.1848 0.049 Uiso 1 1 calc R U . . .
H28B H 0.2140 0.4859 0.1936 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3545(5) 0.50748(16) 0.1228(4) 0.0461(14) Uani 1 1 d . . . . .
H29A H 0.3906 0.5333 0.1180 0.055 Uiso 1 1 calc R U . . .
H29B H 0.4129 0.4887 0.1442 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3093(7) 0.4951(2) 0.0248(5) 0.069(2) Uani 1 1 d . . . . .
H30A H 0.2793 0.4686 0.0279 0.103 Uiso 1 1 calc R U . . .
H30B H 0.3707 0.4959 -0.0194 0.103 Uiso 1 1 calc R U . . .
H30C H 0.2494 0.5129 0.0041 0.103 Uiso 1 1 calc R U . . .
C31 C 0.1918(3) 0.56550(12) 0.3644(3) 0.0243(8) Uani 1 1 d . . . . .
H31A H 0.1419 0.5654 0.3079 0.029 Uiso 1 1 calc R U . . .
H31B H 0.1442 0.5713 0.4183 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2776(4) 0.59903(12) 0.3548(4) 0.0278(9) Uani 1 1 d . . . . .
H32A H 0.3257 0.5941 0.3007 0.033 Uiso 1 1 calc R U . . .
H32B H 0.3266 0.6005 0.4117 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2131(4) 0.63816(12) 0.3407(3) 0.0267(9) Uani 1 1 d . . . . .
H33A H 0.1593 0.6356 0.2870 0.032 Uiso 1 1 calc R U . . .
H33B H 0.1693 0.6438 0.3969 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2942(4) 0.67239(13) 0.3229(3) 0.0280(9) Uani 1 1 d . . . . .
H34A H 0.3436 0.6763 0.3780 0.042 Uiso 1 1 calc R U . . .
H34B H 0.2505 0.6961 0.3105 0.042 Uiso 1 1 calc R U . . .
H34C H 0.3400 0.6664 0.2688 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3164(4) 0.52075(13) 0.4670(3) 0.0265(9) Uani 1 1 d . . . . .
H35A H 0.3456 0.4938 0.4709 0.032 Uiso 1 1 calc R U . . .
H35B H 0.3819 0.5381 0.4595 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2630(4) 0.53052(13) 0.5609(3) 0.0282(9) Uani 1 1 d . . . . .
H36A H 0.2007 0.5122 0.5729 0.034 Uiso 1 1 calc R U . . .
H36B H 0.2319 0.5572 0.5591 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3550(4) 0.52725(14) 0.6400(4) 0.0340(11) Uani 1 1 d . . . . .
H37A H 0.3862 0.5005 0.6402 0.041 Uiso 1 1 calc R U . . .
H37B H 0.4171 0.5454 0.6265 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3104(5) 0.53642(17) 0.7380(4) 0.0482(14) Uani 1 1 d . . . . .
H38A H 0.2826 0.5632 0.7393 0.072 Uiso 1 1 calc R U . . .
H38B H 0.3715 0.5333 0.7847 0.072 Uiso 1 1 calc R U . . .
H38C H 0.2490 0.5185 0.7520 0.072 Uiso 1 1 calc R U . . .
C39 C 0.1378(3) 0.49658(12) 0.3817(3) 0.0254(9) Uani 1 1 d . . . . .
H39A H 0.0882 0.5062 0.4312 0.030 Uiso 1 1 calc R U . . .
H39B H 0.0950 0.4986 0.3217 0.030 Uiso 1 1 calc R U . . .
C40 C 0.1626(4) 0.45339(12) 0.4005(3) 0.0279(9) Uani 1 1 d . . . . .
H40A H 0.1944 0.4503 0.4646 0.033 Uiso 1 1 calc R U . . .
H40B H 0.2193 0.4440 0.3563 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0529(4) 0.42846(13) 0.3890(3) 0.0298(9) Uani 1 1 d . . . . .
H41A H 0.0681 0.4020 0.4137 0.036 Uiso 1 1 calc R U . . .
H41B H -0.0064 0.4402 0.4272 0.036 Uiso 1 1 calc R U . . .
C42 C 0.0078(5) 0.42493(15) 0.2871(4) 0.0443(14) Uani 1 1 d . . . . .
H42A H -0.0172 0.4505 0.2647 0.066 Uiso 1 1 calc R U . . .
H42B H -0.0558 0.4068 0.2845 0.066 Uiso 1 1 calc R U . . .
H42C H 0.0677 0.4152 0.2476 0.066 Uiso 1 1 calc R U . . .
N1 N 0.4521(3) 0.26816(9) 0.6829(2) 0.0187(6) Uani 1 1 d . . . . .
N2 N 0.7616(3) 0.14133(9) 0.7027(2) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.2240(3) 0.18489(10) 0.5393(2) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.2407(3) 0.52395(10) 0.3776(3) 0.0231(7) Uani 1 1 d . . . . .
O1 O 0.2614(2) 0.36399(7) 0.70988(18) 0.0133(5) Uani 1 1 d . . . . .
O2 O 0.2602(2) 0.43704(8) 0.6385(2) 0.0212(6) Uani 1 1 d . . . . .
O3 O 0.0757(2) 0.38280(8) 0.8066(2) 0.0197(5) Uani 1 1 d . . . . .
O4 O 0.2552(2) 0.29210(8) 0.7838(2) 0.0197(6) Uani 1 1 d . . . . .
O5 O 0.4439(2) 0.34805(8) 0.61053(19) 0.0189(5) Uani 1 1 d . . . . .
O6 O 0.2512(2) 0.30287(8) 0.5924(2) 0.0189(5) Uani 1 1 d . . . . .
O7 O 0.0741(2) 0.39404(8) 0.62229(19) 0.0179(5) Uani 1 1 d . . . . .
O8 O 0.2649(2) 0.42693(8) 0.8261(2) 0.0215(6) Uani 1 1 d . . . . .
O9 O 0.4470(2) 0.33690(8) 0.80024(19) 0.0165(5) Uani 1 1 d . . . . .
O10 O 0.2538(2) 0.37475(8) 0.52124(19) 0.0178(5) Uani 1 1 d . . . . .
O11 O 0.4476(2) 0.41040(8) 0.7241(2) 0.0187(5) Uani 1 1 d . . . . .
O12 O 0.2633(2) 0.35572(8) 0.89834(19) 0.0185(5) Uani 1 1 d . . . . .
O13 O 0.0693(2) 0.32024(8) 0.69544(19) 0.0178(5) Uani 1 1 d . . . . .
O14 O 0.0468(2) 0.33007(9) 0.4951(2) 0.0218(6) Uani 1 1 d . . . . .
O15 O 0.4492(3) 0.42377(10) 0.5206(2) 0.0277(7) Uani 1 1 d . . . . .
O16 O 0.0645(3) 0.30784(10) 0.8982(2) 0.0272(7) Uani 1 1 d . . . . .
O17 O 0.0673(3) 0.46264(9) 0.7429(2) 0.0307(7) Uani 1 1 d . . . . .
O18 O 0.4724(2) 0.40157(9) 0.9243(2) 0.0232(6) Uani 1 1 d . . . . .
Mo1 Mo 0.13217(3) 0.34413(2) 0.58875(2) 0.01496(6) Uani 1 1 d . . . . .
Mo2 Mo 0.38713(3) 0.38628(2) 0.83211(2) 0.01572(6) Uani 1 1 d . . . . .
Mo3 Mo 0.36926(3) 0.39777(2) 0.59796(2) 0.01785(7) Uani 1 1 d . . . . .
Mo4 Mo 0.14964(3) 0.33155(2) 0.82093(2) 0.01761(7) Uani 1 1 d . . . . .
Mo5 Mo 0.36563(3) 0.31004(2) 0.69059(2) 0.01626(6) Uani 1 1 d . . . . .
Mo6 Mo 0.15008(3) 0.42175(2) 0.73135(3) 0.01863(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
C1 N1 1.387(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.399(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 N2 1.411(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.361(6) . ?
C7 N2 1.384(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.510(6) . ?
C11 N3 1.521(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.536(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.519(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.514(5) . ?
C15 C16 1.522(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.521(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.514(6) . ?
C19 N3 1.515(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.543(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.497(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.515(5) . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.524(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.518(7) . ?
C27 N4 1.527(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.527(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.516(6) . ?
C31 N4 1.520(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.527(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.515(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.509(7) . ?
C35 N4 1.517(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.525(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.514(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.505(6) . ?
C39 N4 1.514(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.533(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.515(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Mo5 1.738(3) . ?
O1 Mo5 2.206(2) . ?
O1 Mo4 2.330(3) . ?
O1 Mo3 2.334(3) . ?
O1 Mo1 2.337(3) . ?
O1 Mo2 2.348(3) . ?
O1 Mo6 2.361(2) . ?
O2 Mo6 1.923(3) . ?
O2 Mo3 1.930(3) . ?
O3 Mo6 1.907(3) . ?
O3 Mo4 1.937(3) . ?
O4 Mo4 1.892(3) . ?
O4 Mo5 1.955(3) . ?
O5 Mo3 1.893(3) . ?
O5 Mo5 1.946(3) . ?
O6 Mo5 1.905(3) . ?
O6 Mo1 1.962(3) . ?
O7 Mo1 1.876(3) . ?
O7 Mo6 1.980(3) . ?
O8 Mo6 1.868(3) . ?
O8 Mo2 1.974(3) . ?
O9 Mo2 1.862(3) . ?
O9 Mo5 2.001(3) . ?
O10 Mo3 1.868(3) . ?
O10 Mo1 2.010(3) . ?
O11 Mo2 1.874(3) . ?
O11 Mo3 2.015(3) . ?
O12 Mo4 1.875(3) . ?
O12 Mo2 2.018(3) . ?
O13 Mo1 1.867(3) . ?
O13 Mo4 2.008(3) . ?
O14 Mo1 1.693(3) . ?
O15 Mo3 1.694(3) . ?
O16 Mo4 1.690(3) . ?
O17 Mo6 1.691(3) . ?
O18 Mo2 1.690(3) . ?

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 C1 C2 121.1(4) . . ?
N1 C1 C6 119.7(4) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 N2 120.3(3) . . ?
C3 C4 N2 120.7(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 N2 108.2(4) . . ?
C8 C7 H7 125.9 . . ?
N2 C7 H7 125.9 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
C9 C10 N2 108.4(4) . . ?
C9 C10 H10 125.8 . . ?
N2 C10 H10 125.8 . . ?
C12 C11 N3 118.3(3) . . ?
C12 C11 H11A 107.7 . . ?
N3 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
N3 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 C13 C12 112.9(4) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 117.4(3) . . ?
N3 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
N3 C15 H15B 107.9 . . ?
C16 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C17 C16 C15 109.2(4) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 113.9(5) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 118.4(3) . . ?
C20 C19 H19A 107.7 . . ?
N3 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
N3 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 C21 107.2(4) . . ?
C19 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 114.4(5) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 116.6(3) . . ?
N3 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
N3 C23 H23B 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 108.0(3) . . ?
C23 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 114.6(4) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 117.1(4) . . ?
C28 C27 H27A 108.0 . . ?
N4 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
N4 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 C29 109.0(5) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 113.4(5) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N4 116.8(3) . . ?
C32 C31 H31A 108.1 . . ?
N4 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
N4 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 109.4(3) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 111.8(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N4 117.6(3) . . ?
C36 C35 H35A 107.9 . . ?
N4 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
N4 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 C37 108.8(4) . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 113.3(4) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 116.5(3) . . ?
C40 C39 H39A 108.2 . . ?
N4 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N4 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 110.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 114.1(4) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 Mo5 173.3(3) . . ?
C10 N2 C7 108.1(3) . . ?
C10 N2 C4 125.8(3) . . ?
C7 N2 C4 125.6(3) . . ?
C15 N3 C23 105.8(3) . . ?
C15 N3 C19 112.0(3) . . ?
C23 N3 C19 111.4(3) . . ?
C15 N3 C11 111.7(3) . . ?
C23 N3 C11 111.5(3) . . ?
C19 N3 C11 104.5(3) . . ?
C39 N4 C35 111.5(3) . . ?
C39 N4 C31 105.7(3) . . ?
C35 N4 C31 111.9(3) . . ?
C39 N4 C27 111.4(3) . . ?
C35 N4 C27 105.5(3) . . ?
C31 N4 C27 110.9(3) . . ?
Mo5 O1 Mo4 90.85(9) . . ?
Mo5 O1 Mo3 90.63(9) . . ?
Mo4 O1 Mo3 178.41(13) . . ?
Mo5 O1 Mo1 91.14(9) . . ?
Mo4 O1 Mo1 89.58(9) . . ?
Mo3 O1 Mo1 89.83(9) . . ?
Mo5 O1 Mo2 91.10(9) . . ?
Mo4 O1 Mo2 90.53(9) . . ?
Mo3 O1 Mo2 90.01(9) . . ?
Mo1 O1 Mo2 177.75(12) . . ?
Mo5 O1 Mo6 179.71(14) . . ?
Mo4 O1 Mo6 89.00(9) . . ?
Mo3 O1 Mo6 89.52(9) . . ?
Mo1 O1 Mo6 89.10(9) . . ?
Mo2 O1 Mo6 88.65(8) . . ?
Mo6 O2 Mo3 118.19(13) . . ?
Mo6 O3 Mo4 117.61(13) . . ?
Mo4 O4 Mo5 114.27(13) . . ?
Mo3 O5 Mo5 114.51(13) . . ?
Mo5 O6 Mo1 114.09(13) . . ?
Mo1 O7 Mo6 117.40(13) . . ?
Mo6 O8 Mo2 117.80(14) . . ?
Mo2 O9 Mo5 114.62(13) . . ?
Mo3 O10 Mo1 116.50(13) . . ?
Mo2 O11 Mo3 116.64(13) . . ?
Mo4 O12 Mo2 117.12(13) . . ?
Mo1 O13 Mo4 116.01(13) . . ?
O14 Mo1 O13 105.51(13) . . ?
O14 Mo1 O7 103.75(13) . . ?
O13 Mo1 O7 91.88(12) . . ?
O14 Mo1 O6 102.77(13) . . ?
O13 Mo1 O6 88.05(12) . . ?
O7 Mo1 O6 152.46(11) . . ?
O14 Mo1 O10 100.57(12) . . ?
O13 Mo1 O10 153.64(11) . . ?
O7 Mo1 O10 85.51(11) . . ?
O6 Mo1 O10 82.52(11) . . ?
O14 Mo1 O1 175.65(12) . . ?
O13 Mo1 O1 78.37(10) . . ?
O7 Mo1 O1 77.87(10) . . ?
O6 Mo1 O1 75.16(10) . . ?
O10 Mo1 O1 75.44(10) . . ?
O18 Mo2 O9 103.92(13) . . ?
O18 Mo2 O11 105.18(13) . . ?
O9 Mo2 O11 92.38(12) . . ?
O18 Mo2 O8 103.23(13) . . ?
O9 Mo2 O8 151.97(11) . . ?
O11 Mo2 O8 87.19(12) . . ?
O18 Mo2 O12 102.36(13) . . ?
O9 Mo2 O12 86.08(11) . . ?
O11 Mo2 O12 151.95(11) . . ?
O8 Mo2 O12 81.42(12) . . ?
O18 Mo2 O1 176.95(12) . . ?
O9 Mo2 O1 76.62(10) . . ?
O11 Mo2 O1 77.75(10) . . ?
O8 Mo2 O1 75.91(10) . . ?
O12 Mo2 O1 74.64(10) . . ?
O15 Mo3 O10 104.14(13) . . ?
O15 Mo3 O5 104.97(14) . . ?
O10 Mo3 O5 90.44(12) . . ?
O15 Mo3 O2 102.26(14) . . ?
O10 Mo3 O2 89.17(12) . . ?
O5 Mo3 O2 152.00(12) . . ?
O15 Mo3 O11 102.18(13) . . ?
O10 Mo3 O11 153.59(11) . . ?
O5 Mo3 O11 84.80(11) . . ?
O2 Mo3 O11 83.21(12) . . ?
O15 Mo3 O1 177.43(13) . . ?
O10 Mo3 O1 78.11(10) . . ?
O5 Mo3 O1 76.11(10) . . ?
O2 Mo3 O1 76.42(10) . . ?
O11 Mo3 O1 75.53(10) . . ?
O16 Mo4 O12 104.51(13) . . ?
O16 Mo4 O4 103.97(14) . . ?
O12 Mo4 O4 90.64(12) . . ?
O16 Mo4 O3 102.77(14) . . ?
O12 Mo4 O3 88.74(12) . . ?
O4 Mo4 O3 152.51(11) . . ?
O16 Mo4 O13 101.88(13) . . ?
O12 Mo4 O13 153.52(11) . . ?
O4 Mo4 O13 85.16(11) . . ?
O3 Mo4 O13 83.28(11) . . ?
O16 Mo4 O1 177.76(12) . . ?
O12 Mo4 O1 77.65(10) . . ?
O4 Mo4 O1 76.50(10) . . ?
O3 Mo4 O1 76.54(10) . . ?
O13 Mo4 O1 75.95(10) . . ?
N1 Mo5 O6 104.26(13) . . ?
N1 Mo5 O5 102.52(14) . . ?
O6 Mo5 O5 89.69(12) . . ?
N1 Mo5 O4 100.57(14) . . ?
O6 Mo5 O4 89.19(12) . . ?
O5 Mo5 O4 156.42(11) . . ?
N1 Mo5 O9 98.78(13) . . ?
O6 Mo5 O9 156.96(11) . . ?
O5 Mo5 O9 85.85(11) . . ?
O4 Mo5 O9 86.02(11) . . ?
N1 Mo5 O1 176.14(13) . . ?
O6 Mo5 O1 79.48(10) . . ?
O5 Mo5 O1 78.27(10) . . ?
O4 Mo5 O1 78.37(10) . . ?
O9 Mo5 O1 77.47(10) . . ?
O17 Mo6 O8 104.73(13) . . ?
O17 Mo6 O3 103.80(15) . . ?
O8 Mo6 O3 89.82(12) . . ?
O17 Mo6 O2 103.83(15) . . ?
O8 Mo6 O2 88.88(13) . . ?
O3 Mo6 O2 151.73(11) . . ?
O17 Mo6 O7 102.38(13) . . ?
O8 Mo6 O7 152.88(11) . . ?
O3 Mo6 O7 84.50(12) . . ?
O2 Mo6 O7 83.90(12) . . ?
O17 Mo6 O1 177.77(12) . . ?
O8 Mo6 O1 77.49(10) . . ?
O3 Mo6 O1 76.30(10) . . ?
O2 Mo6 O1 75.86(10) . . ?
O7 Mo6 O1 75.39(10) . . ?

_refine_diff_density_max         1.707
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_NBu4-2
_database_code_depnum_ccdc_archive 'CCDC 1428591'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Mo6 N2 O18, 2(C16 H36 N)'
_chemical_formula_sum            'C50 H84 Mo6 N4 O18'
_chemical_formula_weight         1604.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   17.5590(11)
_cell_length_b                   17.7832(13)
_cell_length_c                   19.6079(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6122.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30611
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blade
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.260
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            42376
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14052
_reflns_number_gt                5819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1823 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14052
_refine_ls_number_parameters     771
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.05546(7) 0.48756(9) 0.38645(8) 0.0909(5) Uani 1 1 d . . . . .
Mo2 Mo -0.16688(8) 0.48650(9) 0.51535(10) 0.0999(5) Uani 1 1 d . . . . .
Mo3 Mo -0.04832(8) 0.61706(8) 0.46145(9) 0.0935(5) Uani 1 1 d . . . . .
Mo4 Mo 0.01376(8) 0.47391(10) 0.54674(9) 0.0975(5) Uani 1 1 d . . . . .
Mo5 Mo -0.12674(8) 0.50234(10) 0.35192(9) 0.1073(6) Uani 1 1 d . . . . .
Mo6 Mo -0.06198(9) 0.35713(9) 0.43912(10) 0.0998(6) Uani 1 1 d . . . . .
O1 O -0.1746(7) 0.5136(8) 0.2821(7) 0.131(4) Uani 1 1 d . . . . .
O2 O -0.1050(7) 0.6032(7) 0.3795(6) 0.106(4) Uani 1 1 d . . . . .
O3 O -0.2013(5) 0.5008(6) 0.4255(8) 0.122(5) Uani 1 1 d . . . . .
O4 O -0.0420(6) 0.7101(6) 0.4690(7) 0.111(4) Uani 1 1 d . . . . .
O5 O 0.0063(6) 0.5814(6) 0.5395(6) 0.100(4) Uani 1 1 d . . . . .
O6 O -0.0082(7) 0.3685(6) 0.5203(7) 0.105(4) Uani 1 1 d . . . . .
O7 O -0.0699(7) 0.2636(7) 0.4300(8) 0.123(4) Uani 1 1 d . . . . .
O8 O 0.0916(5) 0.4752(7) 0.4785(6) 0.100(3) Uani 1 1 d . . . . .
O9 O -0.1536(6) 0.3837(6) 0.4912(7) 0.105(4) Uani 1 1 d . . . . .
O10 O -0.1388(5) 0.5924(6) 0.5094(6) 0.090(3) Uani 1 1 d . . . . .
O11 O -0.2498(6) 0.4869(7) 0.5603(7) 0.120(4) Uani 1 1 d . . . . .
O12 O -0.0914(6) 0.4758(6) 0.5813(6) 0.105(4) Uani 1 1 d . . . . .
O13 O -0.0546(5) 0.4871(6) 0.4514(5) 0.084(3) Uani 1 1 d . . . . .
O14 O -0.0208(7) 0.4992(7) 0.3210(6) 0.106(4) Uani 1 1 d . . . . .
O15 O 0.1371(6) 0.4850(8) 0.3430(7) 0.113(4) Uani 1 1 d . . . . .
O16 O -0.1170(6) 0.3937(7) 0.3628(7) 0.115(4) Uani 1 1 d . . . . .
O17 O 0.0410(6) 0.5905(7) 0.4093(6) 0.096(3) Uani 1 1 d . . . . .
O18 O 0.0282(6) 0.3820(7) 0.3897(7) 0.105(4) Uani 1 1 d . . . . .
N1 N 0.0666(9) 0.4618(9) 0.6206(8) 0.105(5) Uani 1 1 d . . . . .
C1 C 0.1007(11) 0.4457(12) 0.6789(12) 0.111(6) Uani 1 1 d . . . . .
C2 C 0.0732(14) 0.3863(16) 0.7201(16) 0.188(13) Uani 1 1 d . . . . .
H2 H 0.0292 0.3591 0.7066 0.226 Uiso 1 1 calc R U . . .
C3 C 0.1099(17) 0.3680(16) 0.7795(15) 0.180(12) Uani 1 1 d . . . . .
H3 H 0.0887 0.3280 0.8053 0.215 Uiso 1 1 calc R U . . .
C4 C 0.1708(11) 0.3995(13) 0.8044(11) 0.112(6) Uani 1 1 d . . . . .
C5 C 0.2011(12) 0.4599(13) 0.7655(12) 0.128(7) Uani 1 1 d . . . . .
H5 H 0.2452 0.4859 0.7806 0.153 Uiso 1 1 calc R U . . .
C6 C 0.1651(11) 0.4810(12) 0.7042(11) 0.118(6) Uani 1 1 d . . . . .
H6 H 0.1860 0.5216 0.6789 0.141 Uiso 1 1 calc R U . . .
C7 C 0.2065(13) 0.3748(14) 0.8659(13) 0.122(7) Uani 1 1 d . . . . .
C8 C 0.2330(12) 0.3502(12) 0.9192(12) 0.112(6) Uani 1 1 d . . . . .
C9 C 0.2629(12) 0.3144(12) 0.9797(10) 0.108(6) Uani 1 1 d . . . . .
C10 C 0.2204(11) 0.2549(13) 1.0060(11) 0.111(6) Uani 1 1 d . . . . .
H10 H 0.1747 0.2386 0.9848 0.133 Uiso 1 1 calc R U . . .
C11 C 0.2471(12) 0.2218(13) 1.0623(12) 0.117(6) Uani 1 1 d . . . . .
H11 H 0.2195 0.1806 1.0807 0.140 Uiso 1 1 calc R U . . .
C12 C 0.3133(12) 0.2447(11) 1.0953(13) 0.118(7) Uani 1 1 d . . . . .
C13 C 0.3524(12) 0.3034(13) 1.0714(12) 0.111(6) Uani 1 1 d . . . . .
H13 H 0.3962 0.3209 1.0950 0.134 Uiso 1 1 calc R U . . .
C14 C 0.3291(11) 0.3385(12) 1.0125(14) 0.117(7) Uani 1 1 d . . . . .
H14 H 0.3580 0.3789 0.9941 0.140 Uiso 1 1 calc R U . . .
N2 N 0.3350(8) 0.2093(11) 1.1573(10) 0.138(6) Uani 1 1 d D U . . .
C15 C 0.3899(14) 0.2369(17) 1.2035(14) 0.216(12) Uani 1 1 d D U . . .
H15 H 0.4183 0.2820 1.1983 0.259 Uiso 1 1 calc R U . . .
C16 C 0.3950(14) 0.1891(19) 1.2555(13) 0.230(13) Uani 1 1 d D U . . .
H16 H 0.4277 0.1943 1.2938 0.276 Uiso 1 1 calc R U . . .
C17 C 0.3427(16) 0.1279(15) 1.2438(12) 0.194(10) Uani 1 1 d D U . . .
H17 H 0.3350 0.0856 1.2726 0.233 Uiso 1 1 calc R U . . .
C18 C 0.3073(15) 0.1417(15) 1.1851(13) 0.173(9) Uani 1 1 d D U . . .
H18 H 0.2692 0.1108 1.1651 0.207 Uiso 1 1 calc R U . . .
N3 N 0.1006(9) 0.8336(9) 0.3436(7) 0.101(4) Uani 1 1 d . . . . .
C19 C 0.1310(17) 0.6168(13) 0.1793(11) 0.158(10) Uani 1 1 d . . . . .
H19A H 0.0965 0.6408 0.1466 0.236 Uiso 1 1 calc R U . . .
H19B H 0.1255 0.5621 0.1764 0.236 Uiso 1 1 calc R U . . .
H19C H 0.1837 0.6308 0.1685 0.236 Uiso 1 1 calc R U . . .
C20 C 0.1120(15) 0.6423(11) 0.2494(11) 0.127(7) Uani 1 1 d . . . . .
H20A H 0.1488 0.6200 0.2819 0.152 Uiso 1 1 calc R U . . .
H20B H 0.0606 0.6238 0.2616 0.152 Uiso 1 1 calc R U . . .
C21 C 0.1138(14) 0.7289(11) 0.2565(11) 0.122(7) Uani 1 1 d . . . . .
H21A H 0.1629 0.7484 0.2390 0.147 Uiso 1 1 calc R U . . .
H21B H 0.0723 0.7512 0.2290 0.147 Uiso 1 1 calc R U . . .
C22 C 0.1043(11) 0.7514(11) 0.3307(10) 0.103(5) Uani 1 1 d . . . . .
H22A H 0.0571 0.7280 0.3483 0.123 Uiso 1 1 calc R U . . .
H22B H 0.1474 0.7303 0.3570 0.123 Uiso 1 1 calc R U . . .
C23 C 0.1693(11) 0.8740(11) 0.3173(10) 0.107(6) Uani 1 1 d . . . . .
H23A H 0.1650 0.9274 0.3311 0.128 Uiso 1 1 calc R U . . .
H23B H 0.1675 0.8725 0.2669 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2466(10) 0.8462(13) 0.3394(11) 0.119(6) Uani 1 1 d . . . . .
H24A H 0.2507 0.8484 0.3897 0.143 Uiso 1 1 calc R U . . .
H24B H 0.2533 0.7932 0.3250 0.143 Uiso 1 1 calc R U . . .
C25 C 0.3068(12) 0.8936(14) 0.3080(12) 0.127(7) Uani 1 1 d . . . . .
H25A H 0.3035 0.9451 0.3270 0.152 Uiso 1 1 calc R U . . .
H25B H 0.2978 0.8968 0.2583 0.152 Uiso 1 1 calc R U . . .
C26 C 0.3872(14) 0.8621(16) 0.3209(11) 0.155(9) Uani 1 1 d . . . . .
H26A H 0.3958 0.8574 0.3701 0.232 Uiso 1 1 calc R U . . .
H26B H 0.4252 0.8963 0.3014 0.232 Uiso 1 1 calc R U . . .
H26C H 0.3919 0.8126 0.2994 0.232 Uiso 1 1 calc R U . . .
C27 C 0.077(3) 1.000(2) 0.555(3) 0.22(2) Uani 0.60(4) 1 d D U P A 1
H27A H 0.1067 1.0327 0.5254 0.335 Uiso 0.60(4) 1 calc R U P A 1
H27B H 0.0981 1.0016 0.6016 0.335 Uiso 0.60(4) 1 calc R U P A 1
H27C H 0.0239 1.0164 0.5562 0.335 Uiso 0.60(4) 1 calc R U P A 1
C28 C 0.081(4) 0.916(2) 0.528(2) 0.150(12) Uani 0.60(4) 1 d D U P A 1
H28A H 0.0348 0.8876 0.5410 0.180 Uiso 0.60(4) 1 calc R U P A 1
H28B H 0.1262 0.8897 0.5465 0.180 Uiso 0.60(4) 1 calc R U P A 1
C29 C 0.087(4) 0.9214(18) 0.447(2) 0.133(10) Uani 0.60(4) 1 d D U P A 1
H29A H 0.0403 0.9446 0.4278 0.159 Uiso 0.60(4) 1 calc R U P A 1
H29B H 0.1313 0.9526 0.4336 0.159 Uiso 0.60(4) 1 calc R U P A 1
C30 C 0.0962(13) 0.8426(13) 0.4203(12) 0.131(6) Uani 0.60(4) 1 d D U P A 1
H30A H 0.0529 0.8122 0.4370 0.157 Uiso 0.60(4) 1 calc R U P A 1
H30B H 0.1432 0.8212 0.4403 0.157 Uiso 0.60(4) 1 calc R U P A 1
C27B C 0.028(3) 0.887(3) 0.565(3) 0.15(2) Uani 0.40(4) 1 d D U P A 2
H27D H 0.0334 0.8325 0.5573 0.229 Uiso 0.40(4) 1 calc R U P A 2
H27E H -0.0232 0.9025 0.5494 0.229 Uiso 0.40(4) 1 calc R U P A 2
H27F H 0.0334 0.8980 0.6133 0.229 Uiso 0.40(4) 1 calc R U P A 2
C28B C 0.091(5) 0.931(4) 0.522(3) 0.144(13) Uani 0.40(4) 1 d D U P A 2
H28C H 0.0901 0.9849 0.5340 0.173 Uiso 0.40(4) 1 calc R U P A 2
H28D H 0.1421 0.9106 0.5329 0.173 Uiso 0.40(4) 1 calc R U P A 2
C29B C 0.073(6) 0.920(2) 0.443(3) 0.134(11) Uani 0.40(4) 1 d D U P A 2
H29C H 0.0177 0.9270 0.4354 0.160 Uiso 0.40(4) 1 calc R U P A 2
H29D H 0.1007 0.9582 0.4166 0.160 Uiso 0.40(4) 1 calc R U P A 2
C30B C 0.0962(13) 0.8426(13) 0.4203(12) 0.131(6) Uani 0.40(4) 1 d D U P A 2
H30C H 0.0593 0.8056 0.4385 0.157 Uiso 0.40(4) 1 calc R U P A 2
H30D H 0.1467 0.8307 0.4400 0.157 Uiso 0.40(4) 1 calc R U P A 2
C31 C -0.1876(11) 0.8447(15) 0.2987(12) 0.145(8) Uani 1 1 d . . . . .
H31A H -0.1901 0.7897 0.2959 0.217 Uiso 1 1 calc R U . . .
H31B H -0.2230 0.8667 0.2657 0.217 Uiso 1 1 calc R U . . .
H31C H -0.2016 0.8608 0.3448 0.217 Uiso 1 1 calc R U . . .
C32 C -0.1091(13) 0.8700(14) 0.2833(12) 0.135(8) Uani 1 1 d . . . . .
H32A H -0.1070 0.9252 0.2888 0.162 Uiso 1 1 calc R U . . .
H32B H -0.0983 0.8587 0.2348 0.162 Uiso 1 1 calc R U . . .
C33 C -0.0456(12) 0.8347(12) 0.3271(12) 0.129(7) Uani 1 1 d . . . . .
H33A H -0.0559 0.8448 0.3759 0.155 Uiso 1 1 calc R U . . .
H33B H -0.0452 0.7796 0.3204 0.155 Uiso 1 1 calc R U . . .
C34 C 0.0322(10) 0.8668(12) 0.3081(11) 0.114(6) Uani 1 1 d . . . . .
H34A H 0.0392 0.8605 0.2584 0.137 Uiso 1 1 calc R U . . .
H34B H 0.0314 0.9215 0.3176 0.137 Uiso 1 1 calc R U . . .
C35 C 0.581(3) 0.402(2) 0.657(3) 0.31(2) Uani 1 1 d D U . . .
H35A H 0.6095 0.4350 0.6872 0.469 Uiso 1 1 calc R U . . .
H35B H 0.5265 0.4042 0.6685 0.469 Uiso 1 1 calc R U . . .
H35C H 0.5877 0.4183 0.6094 0.469 Uiso 1 1 calc R U . . .
C36 C 0.610(2) 0.319(2) 0.665(2) 0.255(16) Uani 1 1 d D U . . .
H36A H 0.5689 0.2838 0.6518 0.306 Uiso 1 1 calc R U . . .
H36B H 0.6236 0.3098 0.7129 0.306 Uiso 1 1 calc R U . . .
C37 C 0.681(2) 0.307(2) 0.618(2) 0.239(14) Uani 1 1 d . U . . .
H37A H 0.6751 0.3355 0.5749 0.287 Uiso 1 1 calc R U . . .
H37B H 0.7275 0.3252 0.6413 0.287 Uiso 1 1 calc R U . . .
C38 C 0.6884(16) 0.2226(18) 0.6025(17) 0.185(10) Uani 1 1 d . U . . .
H38A H 0.6378 0.2038 0.5880 0.222 Uiso 1 1 calc R U . B 1
H38B H 0.7017 0.1965 0.6455 0.222 Uiso 1 1 calc R U . B 1
N4 N 0.7477(11) 0.1998(14) 0.5472(13) 0.163(8) Uani 0.30(4) 1 d D . P C 1
C39 C 0.742(4) 0.243(4) 0.480(2) 0.178(17) Uani 0.30(4) 1 d D U P C 1
H39A H 0.7355 0.2970 0.4904 0.214 Uiso 0.30(4) 1 calc R U P C 1
H39B H 0.7914 0.2378 0.4556 0.214 Uiso 0.30(4) 1 calc R U P C 1
C40 C 0.684(6) 0.222(7) 0.434(4) 0.186(16) Uani 0.30(4) 1 d D U P C 1
H40A H 0.6333 0.2290 0.4554 0.223 Uiso 0.30(4) 1 calc R U P C 1
H40B H 0.6894 0.1686 0.4208 0.223 Uiso 0.30(4) 1 calc R U P C 1
C41 C 0.691(4) 0.271(8) 0.373(4) 0.197(18) Uani 0.30(4) 1 d D U P C 1
H41A H 0.7114 0.3210 0.3863 0.236 Uiso 0.30(4) 1 calc R U P C 1
H41B H 0.7273 0.2484 0.3399 0.236 Uiso 0.30(4) 1 calc R U P C 1
C42 C 0.616(3) 0.281(4) 0.339(4) 0.23(3) Uani 0.30(4) 1 d D U P C 1
H42A H 0.5761 0.2594 0.3684 0.345 Uiso 0.30(4) 1 calc R U P C 1
H42B H 0.6160 0.2556 0.2951 0.345 Uiso 0.30(4) 1 calc R U P C 1
H42C H 0.6058 0.3348 0.3327 0.345 Uiso 0.30(4) 1 calc R U P C 1
N4B N 0.7477(11) 0.1998(14) 0.5472(13) 0.163(8) Uani 0.70(4) 1 d D . P C 2
C39B C 0.728(2) 0.243(3) 0.4813(18) 0.174(12) Uani 0.70(4) 1 d D U P C 2
H39C H 0.7347 0.2970 0.4904 0.209 Uiso 0.70(4) 1 calc R U P C 2
H39D H 0.7665 0.2285 0.4463 0.209 Uiso 0.70(4) 1 calc R U P C 2
C40B C 0.655(2) 0.231(3) 0.453(2) 0.192(14) Uani 0.70(4) 1 d D U P C 2
H40C H 0.6158 0.2493 0.4854 0.230 Uiso 0.70(4) 1 calc R U P C 2
H40D H 0.6466 0.1772 0.4446 0.230 Uiso 0.70(4) 1 calc R U P C 2
C41B C 0.651(3) 0.274(3) 0.389(3) 0.197(15) Uani 0.70(4) 1 d D U P C 2
H41C H 0.6014 0.2621 0.3669 0.237 Uiso 0.70(4) 1 calc R U P C 2
H41D H 0.6916 0.2558 0.3584 0.237 Uiso 0.70(4) 1 calc R U P C 2
C42B C 0.657(3) 0.356(3) 0.396(2) 0.207(17) Uani 0.70(4) 1 d D U P C 2
H42D H 0.6369 0.3711 0.4406 0.310 Uiso 0.70(4) 1 calc R U P C 2
H42E H 0.6287 0.3803 0.3597 0.310 Uiso 0.70(4) 1 calc R U P C 2
H42F H 0.7112 0.3702 0.3933 0.310 Uiso 0.70(4) 1 calc R U P C 2
C43 C 0.7360(18) 0.1156(18) 0.540(2) 0.239(15) Uani 1 1 d D U . . .
H43A H 0.6867 0.1048 0.5175 0.287 Uiso 1 1 calc R U . C 1
H43B H 0.7366 0.0910 0.5852 0.287 Uiso 1 1 calc R U . C 1
C44 C 0.805(2) 0.0860(19) 0.494(2) 0.286(16) Uani 1 1 d D U . . .
H44A H 0.8045 0.1098 0.4484 0.343 Uiso 1 1 calc R U . . .
H44B H 0.8548 0.0966 0.5161 0.343 Uiso 1 1 calc R U . . .
C45 C 0.792(2) 0.0019(18) 0.489(2) 0.280(16) Uani 1 1 d D U . . .
H45A H 0.7446 -0.0072 0.4621 0.335 Uiso 1 1 calc R U . . .
H45B H 0.7841 -0.0191 0.5349 0.335 Uiso 1 1 calc R U . . .
C46 C 0.859(2) -0.0386(18) 0.4538(16) 0.274(19) Uani 1 1 d D U . . .
H46A H 0.8833 -0.0044 0.4211 0.411 Uiso 1 1 calc R U . . .
H46B H 0.8405 -0.0833 0.4298 0.411 Uiso 1 1 calc R U . . .
H46C H 0.8964 -0.0536 0.4884 0.411 Uiso 1 1 calc R U . . .
C47 C 0.966(3) 0.097(4) 0.686(3) 0.47(4) Uani 1 1 d D U . . .
H47A H 0.9877 0.0542 0.6612 0.711 Uiso 1 1 calc R U . . .
H47B H 0.9224 0.0811 0.7126 0.711 Uiso 1 1 calc R U . . .
H47C H 1.0052 0.1186 0.7161 0.711 Uiso 1 1 calc R U . . .
C48 C 0.941(2) 0.158(3) 0.633(3) 0.37(2) Uani 1 1 d D U . . .
H48A H 0.9566 0.1427 0.5871 0.447 Uiso 1 1 calc R U . . .
H48B H 0.9669 0.2063 0.6441 0.447 Uiso 1 1 calc R U . . .
C49 C 0.8529(18) 0.171(3) 0.634(2) 0.331(19) Uani 1 1 d D U . . .
H49A H 0.8267 0.1219 0.6344 0.397 Uiso 1 1 calc R U . . .
H49B H 0.8387 0.1979 0.6769 0.397 Uiso 1 1 calc R U . . .
C50 C 0.8267(17) 0.217(2) 0.5737(18) 0.269(18) Uani 1 1 d . U . . .
H50A H 0.8634 0.2085 0.5361 0.323 Uiso 1 1 calc R U . C 1
H50B H 0.8289 0.2705 0.5861 0.323 Uiso 1 1 calc R U . C 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 O15 1.668(11) . ?
Mo1 O14 1.867(12) . ?
Mo1 O17 1.902(12) . ?
Mo1 O8 1.926(12) . ?
Mo1 O18 1.938(12) . ?
Mo1 O13 2.314(9) . ?
Mo2 O11 1.702(10) . ?
Mo2 O12 1.862(13) . ?
Mo2 O3 1.880(15) . ?
Mo2 O9 1.904(11) . ?
Mo2 O10 1.950(11) . ?
Mo2 O13 2.337(9) . ?
Mo3 O4 1.664(12) . ?
Mo3 O10 1.898(11) . ?
Mo3 O2 1.906(13) . ?
Mo3 O5 1.913(12) . ?
Mo3 O17 1.930(11) . ?
Mo3 O13 2.323(11) . ?
Mo4 N1 1.734(16) . ?
Mo4 O8 1.913(11) . ?
Mo4 O5 1.921(12) . ?
Mo4 O12 1.967(10) . ?
Mo4 O6 1.983(12) . ?
Mo4 O13 2.234(10) . ?
Mo5 O1 1.618(14) . ?
Mo5 O2 1.911(13) . ?
Mo5 O3 1.949(13) . ?
Mo5 O16 1.951(13) . ?
Mo5 O14 1.957(11) . ?
Mo5 O13 2.342(10) . ?
Mo6 O7 1.678(12) . ?
Mo6 O6 1.862(14) . ?
Mo6 O16 1.897(15) . ?
Mo6 O18 1.909(12) . ?
Mo6 O9 1.963(11) . ?
Mo6 O13 2.327(11) . ?
N1 C1 1.32(2) . ?
C1 C6 1.39(3) . ?
C1 C2 1.41(3) . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.30(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(3) . ?
C4 C7 1.43(3) . ?
C5 C6 1.41(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.23(3) . ?
C8 C9 1.44(3) . ?
C9 C10 1.39(3) . ?
C9 C14 1.40(3) . ?
C10 C11 1.34(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.33(3) . ?
C12 N2 1.42(3) . ?
C13 C14 1.38(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N2 C18 1.41(2) . ?
N2 C15 1.41(2) . ?
C15 C16 1.33(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.44(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.33(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 C22 1.49(2) . ?
N3 C23 1.49(2) . ?
N3 C34 1.51(2) . ?
N3 C30 1.51(3) . ?
N3 C30B 1.51(3) . ?
C19 C20 1.49(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.55(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.52(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.51(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.48(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.54(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.59(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.59(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.50(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C27B C28B 1.60(2) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.59(4) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.50(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31 C32 1.48(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.54(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.53(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.56(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.57(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.54(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N4B 1.56(3) . ?
C38 N4 1.56(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N4 C50 1.51(3) . ?
N4 C43 1.52(3) . ?
N4 C39 1.54(4) . ?
C39 C40 1.41(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.49(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.48(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N4B C50 1.51(3) . ?
N4B C43 1.52(3) . ?
N4B C39B 1.54(3) . ?
C39B C40B 1.41(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.47(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.47(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C44 1.60(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.55(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.56(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.56(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.51(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Mo1 O14 105.6(5) . . ?
O15 Mo1 O17 105.2(6) . . ?
O14 Mo1 O17 87.7(5) . . ?
O15 Mo1 O8 101.1(5) . . ?
O14 Mo1 O8 153.3(4) . . ?
O17 Mo1 O8 86.1(5) . . ?
O15 Mo1 O18 101.7(6) . . ?
O14 Mo1 O18 87.3(5) . . ?
O17 Mo1 O18 153.1(4) . . ?
O8 Mo1 O18 86.6(5) . . ?
O15 Mo1 O13 176.8(5) . . ?
O14 Mo1 O13 77.3(4) . . ?
O17 Mo1 O13 76.2(4) . . ?
O8 Mo1 O13 76.0(4) . . ?
O18 Mo1 O13 76.8(4) . . ?
O11 Mo2 O12 104.4(6) . . ?
O11 Mo2 O3 102.1(6) . . ?
O12 Mo2 O3 153.4(4) . . ?
O11 Mo2 O9 103.7(5) . . ?
O12 Mo2 O9 89.3(5) . . ?
O3 Mo2 O9 86.3(5) . . ?
O11 Mo2 O10 104.1(5) . . ?
O12 Mo2 O10 87.7(5) . . ?
O3 Mo2 O10 83.9(5) . . ?
O9 Mo2 O10 151.9(4) . . ?
O11 Mo2 O13 178.7(6) . . ?
O12 Mo2 O13 76.9(4) . . ?
O3 Mo2 O13 76.6(4) . . ?
O9 Mo2 O13 76.5(4) . . ?
O10 Mo2 O13 75.5(4) . . ?
O4 Mo3 O10 104.0(5) . . ?
O4 Mo3 O2 103.8(6) . . ?
O10 Mo3 O2 87.2(5) . . ?
O4 Mo3 O5 103.0(6) . . ?
O10 Mo3 O5 86.9(5) . . ?
O2 Mo3 O5 153.2(5) . . ?
O4 Mo3 O17 103.6(5) . . ?
O10 Mo3 O17 152.4(5) . . ?
O2 Mo3 O17 86.9(5) . . ?
O5 Mo3 O17 86.3(5) . . ?
O4 Mo3 O13 178.8(5) . . ?
O10 Mo3 O13 76.8(4) . . ?
O2 Mo3 O13 77.0(4) . . ?
O5 Mo3 O13 76.2(4) . . ?
O17 Mo3 O13 75.5(4) . . ?
N1 Mo4 O8 101.7(6) . . ?
N1 Mo4 O5 102.8(7) . . ?
O8 Mo4 O5 89.1(5) . . ?
N1 Mo4 O12 102.5(6) . . ?
O8 Mo4 O12 155.7(5) . . ?
O5 Mo4 O12 86.8(5) . . ?
N1 Mo4 O6 101.9(7) . . ?
O8 Mo4 O6 88.2(5) . . ?
O5 Mo4 O6 155.2(5) . . ?
O12 Mo4 O6 85.6(5) . . ?
N1 Mo4 O13 178.9(6) . . ?
O8 Mo4 O13 78.3(4) . . ?
O5 Mo4 O13 78.3(5) . . ?
O12 Mo4 O13 77.5(4) . . ?
O6 Mo4 O13 77.0(5) . . ?
O1 Mo5 O2 103.1(6) . . ?
O1 Mo5 O3 106.2(6) . . ?
O2 Mo5 O3 86.4(5) . . ?
O1 Mo5 O16 105.1(6) . . ?
O2 Mo5 O16 151.7(5) . . ?
O3 Mo5 O16 87.9(5) . . ?
O1 Mo5 O14 103.6(6) . . ?
O2 Mo5 O14 85.7(5) . . ?
O3 Mo5 O14 150.2(5) . . ?
O16 Mo5 O14 85.5(5) . . ?
O1 Mo5 O13 178.5(6) . . ?
O2 Mo5 O13 76.4(4) . . ?
O3 Mo5 O13 75.2(4) . . ?
O16 Mo5 O13 75.3(5) . . ?
O14 Mo5 O13 74.9(4) . . ?
O7 Mo6 O6 103.9(6) . . ?
O7 Mo6 O16 102.4(6) . . ?
O6 Mo6 O16 153.6(5) . . ?
O7 Mo6 O18 104.1(5) . . ?
O6 Mo6 O18 89.3(5) . . ?
O16 Mo6 O18 86.7(5) . . ?
O7 Mo6 O9 103.1(5) . . ?
O6 Mo6 O9 86.9(5) . . ?
O16 Mo6 O9 84.8(5) . . ?
O18 Mo6 O9 152.7(5) . . ?
O7 Mo6 O13 178.5(5) . . ?
O6 Mo6 O13 77.0(4) . . ?
O16 Mo6 O13 76.7(4) . . ?
O18 Mo6 O13 77.0(4) . . ?
O9 Mo6 O13 75.7(4) . . ?
Mo3 O2 Mo5 117.7(6) . . ?
Mo2 O3 Mo5 118.7(4) . . ?
Mo3 O5 Mo4 115.1(6) . . ?
Mo6 O6 Mo4 115.1(6) . . ?
Mo4 O8 Mo1 114.9(5) . . ?
Mo2 O9 Mo6 117.4(5) . . ?
Mo3 O10 Mo2 117.7(5) . . ?
Mo2 O12 Mo4 115.5(6) . . ?
Mo4 O13 Mo1 90.7(3) . . ?
Mo4 O13 Mo3 90.4(4) . . ?
Mo1 O13 Mo3 90.2(4) . . ?
Mo4 O13 Mo6 90.7(4) . . ?
Mo1 O13 Mo6 89.6(3) . . ?
Mo3 O13 Mo6 178.8(5) . . ?
Mo4 O13 Mo2 90.2(4) . . ?
Mo1 O13 Mo2 179.1(5) . . ?
Mo3 O13 Mo2 89.9(3) . . ?
Mo6 O13 Mo2 90.2(4) . . ?
Mo4 O13 Mo5 179.3(5) . . ?
Mo1 O13 Mo5 89.6(4) . . ?
Mo3 O13 Mo5 88.9(4) . . ?
Mo6 O13 Mo5 89.9(3) . . ?
Mo2 O13 Mo5 89.5(3) . . ?
Mo1 O14 Mo5 118.2(6) . . ?
Mo6 O16 Mo5 118.1(6) . . ?
Mo1 O17 Mo3 118.0(5) . . ?
Mo6 O18 Mo1 116.5(5) . . ?
C1 N1 Mo4 172.6(16) . . ?
N1 C1 C6 125(2) . . ?
N1 C1 C2 120(2) . . ?
C6 C1 C2 114(2) . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 127(3) . . ?
C4 C3 H3 116.5 . . ?
C2 C3 H3 116.5 . . ?
C3 C4 C5 116(2) . . ?
C3 C4 C7 123(2) . . ?
C5 C4 C7 121(2) . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 123(2) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C4 176(2) . . ?
C7 C8 C9 175(2) . . ?
C10 C9 C14 121(2) . . ?
C10 C9 C8 116(2) . . ?
C14 C9 C8 123(2) . . ?
C11 C10 C9 116.9(19) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C10 C11 C12 123(2) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 N2 121(2) . . ?
C11 C12 N2 119.5(19) . . ?
C12 C13 C14 120(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 119.7(19) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C18 N2 C15 107(2) . . ?
C18 N2 C12 128.1(19) . . ?
C15 N2 C12 125(2) . . ?
C16 C15 N2 108(2) . . ?
C16 C15 H15 125.8 . . ?
N2 C15 H15 125.8 . . ?
C15 C16 C17 108.5(17) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
C18 C17 C16 107.2(16) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 N2 109(2) . . ?
C17 C18 H18 125.4 . . ?
N2 C18 H18 125.4 . . ?
C22 N3 C23 112.3(15) . . ?
C22 N3 C34 110.0(15) . . ?
C23 N3 C34 107.2(13) . . ?
C22 N3 C30 106.0(15) . . ?
C23 N3 C30 109.4(15) . . ?
C34 N3 C30 112.0(16) . . ?
C22 N3 C30B 106.0(15) . . ?
C23 N3 C30B 109.4(15) . . ?
C34 N3 C30B 112.0(16) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 112.4(19) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 110.2(17) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N3 C22 C21 115.3(15) . . ?
N3 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
N3 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
N3 C23 C24 118.0(16) . . ?
N3 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
N3 C23 H23B 107.8 . . ?
C24 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C25 C24 C23 109.6(18) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 112(2) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 C29 107(3) . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C30 C29 C28 107(3) . . ?
C30 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 N3 117(2) . . ?
C29 C30 H30A 108.1 . . ?
N3 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
N3 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C28B C27B H27D 109.5 . . ?
C28B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C28B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B C27B 108(4) . . ?
C29B C28B H28C 110.1 . . ?
C27B C28B H28C 110.1 . . ?
C29B C28B H28D 110.1 . . ?
C27B C28B H28D 110.1 . . ?
H28C C28B H28D 108.4 . . ?
C30B C29B C28B 111(4) . . ?
C30B C29B H29C 109.5 . . ?
C28B C29B H29C 109.5 . . ?
C30B C29B H29D 109.5 . . ?
C28B C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C29B C30B N3 114(3) . . ?
C29B C30B H30C 108.7 . . ?
N3 C30B H30C 108.7 . . ?
C29B C30B H30D 108.7 . . ?
N3 C30B H30D 108.7 . . ?
H30C C30B H30D 107.6 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 116(2) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 111.1(17) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N3 C34 C33 117.0(15) . . ?
N3 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
N3 C34 H34B 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 110(3) . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C36 109(3) . . ?
C38 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 N4B 117(2) . . ?
C37 C38 N4 117(2) . . ?
C37 C38 H38A 108.1 . . ?
N4 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
N4 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C50 N4 C43 111(3) . . ?
C50 N4 C39 105(3) . . ?
C43 N4 C39 114(4) . . ?
C50 N4 C38 109(2) . . ?
C43 N4 C38 103.5(19) . . ?
C39 N4 C38 115(4) . . ?
C40 C39 N4 118(4) . . ?
C40 C39 H39A 107.9 . . ?
N4 C39 H39A 107.9 . . ?
C40 C39 H39B 107.9 . . ?
N4 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 C41 107(4) . . ?
C39 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 C40 110(4) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 N4B C43 111(3) . . ?
C50 N4B C39B 113(2) . . ?
C43 N4B C39B 112(3) . . ?
C50 N4B C38 109(2) . . ?
C43 N4B C38 103.5(19) . . ?
C39B N4B C38 108(3) . . ?
C40B C39B N4B 117(3) . . ?
C40B C39B H39C 108.0 . . ?
N4B C39B H39C 108.0 . . ?
C40B C39B H39D 108.0 . . ?
N4B C39B H39D 108.0 . . ?
H39C C39B H39D 107.2 . . ?
C39B C40B C41B 108(3) . . ?
C39B C40B H40C 110.1 . . ?
C41B C40B H40C 110.1 . . ?
C39B C40B H40D 110.1 . . ?
C41B C40B H40D 110.1 . . ?
H40C C40B H40D 108.4 . . ?
C40B C41B C42B 115(4) . . ?
C40B C41B H41C 108.5 . . ?
C42B C41B H41C 108.5 . . ?
C40B C41B H41D 108.5 . . ?
C42B C41B H41D 108.5 . . ?
H41C C41B H41D 107.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N4B C43 C44 106(2) . . ?
N4 C43 C44 106(2) . . ?
N4 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
N4 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C45 C44 C43 104(2) . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 109.0 . . ?
C44 C45 C46 112(3) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 112(4) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C48 112(3) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 N4 116(3) . . ?
C49 C50 N4B 116(3) . . ?
C49 C50 H50A 108.2 . . ?
N4 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
N4 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_NBu4-3
_database_code_depnum_ccdc_archive 'CCDC 1428592'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     ?
_chemical_formula_moiety         'C14 H10 Mo6 N2 O18, 2(C16 H36 N)'
_chemical_formula_sum            'C46 H82 Mo6 N4 O18'
_chemical_formula_weight         1554.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.9271(11)
_cell_length_b                   24.5421(17)
_cell_length_c                   29.984(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11720.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100000
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       'Cut Blade'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             6256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.314
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            153015
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26880
_reflns_number_gt                25551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+17.5953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26880
_refine_ls_number_parameters     1627
_refine_ls_number_restraints     2019
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.11921(6) 0.39872(3) 0.88922(3) 0.0626(2) Uani 1 1 d . . . . .
Mo2 Mo 0.30175(6) 0.36899(3) 0.84347(3) 0.0598(2) Uani 1 1 d . . . . .
Mo3 Mo 0.29101(7) 0.40884(4) 0.94840(3) 0.0694(2) Uani 1 1 d . . . . .
Mo4 Mo 0.18853(5) 0.52019(3) 0.91663(3) 0.05274(17) Uani 1 1 d . . . . .
Mo5 Mo 0.19826(5) 0.47914(4) 0.81204(2) 0.05655(18) Uani 1 1 d . . . . .
Mo6 Mo 0.36711(4) 0.48850(3) 0.87274(2) 0.04537(15) Uani 1 1 d . . . . .
Mo7 Mo 0.88587(5) 0.60100(3) 0.10524(3) 0.05202(17) Uani 1 1 d . . . . .
Mo8 Mo 0.82105(5) 0.47731(3) 0.07912(3) 0.05757(19) Uani 1 1 d . . . . .
Mo9 Mo 0.80339(5) 0.52162(3) 0.18231(2) 0.05537(18) Uani 1 1 d . . . . .
Mo10 Mo 0.71794(6) 0.58616(3) 0.04288(2) 0.05694(19) Uani 1 1 d . . . . .
Mo11 Mo 0.69943(5) 0.62950(3) 0.14660(2) 0.04836(16) Uani 1 1 d . . . . .
Mo12 Mo 0.63865(5) 0.50831(3) 0.11881(3) 0.05007(17) Uani 1 1 d . . . . .
O1 O 0.0295(5) 0.3619(4) 0.8956(3) 0.090(3) Uani 1 1 d . . . . .
O2 O 0.1104(4) 0.4288(4) 0.8308(2) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.0956(4) 0.4671(3) 0.9135(2) 0.0601(15) Uani 1 1 d . . . . .
O4 O 0.1809(5) 0.3810(3) 0.9423(2) 0.0721(19) Uani 1 1 d . . . . .
O5 O 0.1956(5) 0.3454(3) 0.8611(3) 0.074(2) Uani 1 1 d . . . . .
O6 O 0.2473(3) 0.4451(2) 0.88008(16) 0.0418(11) Uani 1 1 d . . . . .
O7 O 0.3437(6) 0.3131(3) 0.8199(4) 0.092(3) Uani 1 1 d . . . . .
O8 O 0.1641(5) 0.4991(5) 0.7616(3) 0.098(3) Uani 1 1 d . . . . .
O9 O 0.1428(5) 0.5749(3) 0.9409(3) 0.077(2) Uani 1 1 d . . . . .
O10 O 0.3221(7) 0.3874(5) 0.9997(3) 0.112(3) Uani 1 1 d . . . . .
O11 O 0.2311(5) 0.4792(3) 0.9637(2) 0.0647(17) Uani 1 1 d . . . . .
O12 O 0.2572(4) 0.4086(3) 0.7968(2) 0.0632(17) Uani 1 1 d . . . . .
O13 O 0.3319(5) 0.3580(3) 0.9086(3) 0.073(2) Uani 1 1 d . . . . .
O14 O 0.1578(4) 0.5308(3) 0.8517(2) 0.0627(16) Uani 1 1 d . . . . .
O15 O 0.3788(4) 0.4595(3) 0.9316(2) 0.0608(16) Uani 1 1 d . . . . .
O16 O 0.3947(4) 0.4200(2) 0.8463(2) 0.0540(14) Uani 1 1 d . . . . .
O17 O 0.3079(4) 0.5079(2) 0.81691(18) 0.0509(12) Uani 1 1 d . . . . .
O18 O 0.2946(4) 0.5455(2) 0.8998(2) 0.0523(13) Uani 1 1 d . . . . .
O19 O 0.6911(6) 0.6049(4) -0.0088(2) 0.088(2) Uani 1 1 d . . . . .
O20 O 0.9739(4) 0.6383(3) 0.0996(3) 0.0670(17) Uani 1 1 d . . . . .
O21 O 0.8914(4) 0.5733(3) 0.1639(2) 0.0565(14) Uani 1 1 d . . . . .
O22 O 0.8273(4) 0.6157(2) 0.0505(2) 0.0573(14) Uani 1 1 d . . . . .
O23 O 0.8368(5) 0.5034(4) 0.2337(2) 0.079(2) Uani 1 1 d . . . . .
O24 O 0.8500(4) 0.4706(2) 0.1438(2) 0.0598(15) Uani 1 1 d . . . . .
O25 O 0.9129(4) 0.5320(3) 0.0823(2) 0.0595(15) Uani 1 1 d . . . . .
O26 O 0.8061(4) 0.6553(2) 0.1300(2) 0.0566(14) Uani 1 1 d . . . . .
O27 O 0.7589(3) 0.55252(19) 0.11303(17) 0.0393(10) Uani 1 1 d . . . . .
O28 O 0.7801(4) 0.5152(3) 0.0309(2) 0.0610(15) Uani 1 1 d . . . . .
O29 O 0.6735(4) 0.6378(2) 0.0802(2) 0.0559(14) Uani 1 1 d . . . . .
O30 O 0.8699(6) 0.4228(3) 0.0570(3) 0.086(2) Uani 1 1 d . . . . .
O31 O 0.6520(5) 0.6855(3) 0.1679(3) 0.0672(18) Uani 1 1 d . . . . .
O32 O 0.7409(4) 0.5917(3) 0.19535(19) 0.0538(14) Uani 1 1 d . . . . .
O33 O 0.6301(4) 0.5362(3) 0.0601(2) 0.0596(15) Uani 1 1 d . . . . .
O34 O 0.6080(4) 0.5771(2) 0.1433(2) 0.0513(13) Uani 1 1 d . . . . .
O35 O 0.6957(4) 0.4907(2) 0.17632(19) 0.0542(13) Uani 1 1 d . . . . .
O36 O 0.7156(4) 0.4510(2) 0.0944(2) 0.0611(16) Uani 1 1 d . . . . .
N1 N 0.4603(5) 0.5245(3) 0.8662(3) 0.0545(16) Uani 1 1 d . . . . .
N2 N 0.9355(6) 0.9110(3) 0.8194(3) 0.069(2) Uani 1 1 d D . . . .
C1 C 0.5315(5) 0.5559(3) 0.8594(3) 0.0525(18) Uani 1 1 d . . . . .
C2 C 0.5673(7) 0.5601(4) 0.8180(3) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.5486 0.5375 0.7943 0.072 Uiso 1 1 calc R U . . .
C3 C 0.6314(6) 0.5977(4) 0.8110(3) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.6540 0.6017 0.7818 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6628(6) 0.6289(4) 0.8450(3) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.6342(7) 0.6195(4) 0.8883(3) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.6593 0.6378 0.9128 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5680(7) 0.5827(5) 0.8954(3) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.5481 0.5762 0.9248 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7228(7) 0.6720(4) 0.8373(3) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.7664(6) 0.7110(4) 0.8323(3) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.8149(6) 0.7601(4) 0.8262(3) 0.0540(19) Uani 1 1 d . . . . .
C10 C 0.7936(7) 0.7972(4) 0.7936(3) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.7498 0.7886 0.7733 0.073 Uiso 1 1 calc R U . . .
C11 C 0.8352(6) 0.8470(3) 0.7899(3) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.8195 0.8723 0.7673 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8999(6) 0.8595(4) 0.8195(3) 0.0543(19) Uani 1 1 d D . . . .
C13 C 0.9248(6) 0.8212(4) 0.8504(3) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.9714 0.8288 0.8693 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8833(6) 0.7719(3) 0.8546(3) 0.0522(18) Uani 1 1 d . . . . .
H14 H 0.9007 0.7462 0.8764 0.063 Uiso 1 1 calc R U . . .
N3 N 0.8062(6) 0.4297(4) 0.9168(3) 0.072(2) Uani 1 1 d . U . . .
C15 C 0.8730(7) 0.4658(4) 0.9371(4) 0.071(3) Uani 1 1 d . U . . .
H15A H 0.8753 0.4581 0.9695 0.085 Uiso 1 1 calc R U . . .
H15B H 0.9279 0.4550 0.9244 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8634(7) 0.5257(5) 0.9312(4) 0.073(3) Uani 1 1 d . U . . .
H16A H 0.8079 0.5372 0.9426 0.088 Uiso 1 1 calc R U . . .
H16B H 0.8660 0.5347 0.8990 0.088 Uiso 1 1 calc R U . . .
C17 C 0.9327(8) 0.5569(4) 0.9561(4) 0.082(3) Uani 1 1 d D U . . .
H17A H 0.9286 0.5488 0.9883 0.098 Uiso 1 1 calc R U . . .
H17B H 0.9882 0.5440 0.9455 0.098 Uiso 1 1 calc R U . . .
C18 C 0.9272(10) 0.6181(4) 0.9493(5) 0.099(5) Uani 1 1 d D U . . .
H18A H 0.9213 0.6260 0.9174 0.149 Uiso 1 1 calc R U . . .
H18B H 0.9783 0.6353 0.9607 0.149 Uiso 1 1 calc R U . . .
H18C H 0.8784 0.6323 0.9654 0.149 Uiso 1 1 calc R U . . .
C19 C 0.8309(7) 0.3690(4) 0.9207(3) 0.071(2) Uani 1 1 d . U . . .
H19A H 0.7868 0.3472 0.9058 0.085 Uiso 1 1 calc R U . . .
H19B H 0.8836 0.3636 0.9036 0.085 Uiso 1 1 calc R U . . .
C20 C 0.8440(8) 0.3457(5) 0.9675(4) 0.078(3) Uani 1 1 d . U . . .
H20A H 0.8892 0.3660 0.9829 0.094 Uiso 1 1 calc R U . . .
H20B H 0.7918 0.3495 0.9851 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8677(9) 0.2860(5) 0.9637(4) 0.089(3) Uani 1 1 d D U . . .
H21A H 0.9181 0.2826 0.9446 0.107 Uiso 1 1 calc R U . . .
H21B H 0.8213 0.2660 0.9491 0.107 Uiso 1 1 calc R U . . .
C22 C 0.8857(12) 0.2600(8) 1.0087(5) 0.127(6) Uani 1 1 d D U . . .
H22A H 0.9289 0.2811 1.0243 0.191 Uiso 1 1 calc R U . . .
H22B H 0.9055 0.2226 1.0042 0.191 Uiso 1 1 calc R U . . .
H22C H 0.8342 0.2595 1.0266 0.191 Uiso 1 1 calc R U . . .
C23A C 0.7234(7) 0.4399(5) 0.9425(4) 0.073(3) Uani 0.5 1 d . U P A 1
H23A H 0.7352 0.4370 0.9748 0.088 Uiso 0.5 1 calc R U P A 1
H23B H 0.7049 0.4777 0.9365 0.088 Uiso 0.5 1 calc R U P A 1
C24A C 0.6538(6) 0.4031(5) 0.9318(4) 0.083(3) Uani 0.5 1 d D U P A 1
H24A H 0.6711 0.3646 0.9357 0.099 Uiso 0.5 1 calc R U P A 1
H24B H 0.6351 0.4084 0.9006 0.099 Uiso 0.5 1 calc R U P A 1
C25A C 0.5836(15) 0.4175(14) 0.9642(10) 0.093(7) Uani 0.5 1 d D U P A 1
H25A H 0.5573 0.4523 0.9550 0.112 Uiso 0.5 1 calc R U P A 1
H25B H 0.6072 0.4224 0.9945 0.112 Uiso 0.5 1 calc R U P A 1
C26A C 0.5135(16) 0.3701(14) 0.9651(9) 0.098(8) Uani 0.5 1 d . U P A 1
H26A H 0.4823 0.3703 0.9369 0.147 Uiso 0.5 1 calc R U P A 1
H26B H 0.4747 0.3766 0.9899 0.147 Uiso 0.5 1 calc R U P A 1
H26C H 0.5409 0.3347 0.9690 0.147 Uiso 0.5 1 calc R U P A 1
C23B C 0.7234(7) 0.4399(5) 0.9425(4) 0.073(3) Uani 0.5 1 d . U P A 2
H23C H 0.7352 0.4370 0.9748 0.088 Uiso 0.5 1 calc R U P A 2
H23D H 0.7049 0.4777 0.9365 0.088 Uiso 0.5 1 calc R U P A 2
C24B C 0.6538(6) 0.4031(5) 0.9318(4) 0.083(3) Uani 0.5 1 d D U P A 2
H24C H 0.6588 0.3702 0.9508 0.099 Uiso 0.5 1 calc R U P A 2
H24D H 0.6598 0.3912 0.9004 0.099 Uiso 0.5 1 calc R U P A 2
C25B C 0.5684(10) 0.4262(11) 0.9378(10) 0.083(6) Uani 0.5 1 d D U P A 2
H25C H 0.5251 0.4004 0.9270 0.099 Uiso 0.5 1 calc R U P A 2
H25D H 0.5625 0.4610 0.9213 0.099 Uiso 0.5 1 calc R U P A 2
C26B C 0.5600(13) 0.4353(11) 0.9882(8) 0.077(6) Uani 0.5 1 d . U P A 2
H26D H 0.5868 0.4052 1.0042 0.116 Uiso 0.5 1 calc R U P A 2
H26E H 0.5004 0.4370 0.9962 0.116 Uiso 0.5 1 calc R U P A 2
H26F H 0.5873 0.4697 0.9964 0.116 Uiso 0.5 1 calc R U P A 2
C27 C 0.7945(9) 0.4443(5) 0.8682(4) 0.084(3) Uani 1 1 d . U . . .
H27A H 0.7727 0.4820 0.8663 0.101 Uiso 1 1 calc R U . . .
H27B H 0.7516 0.4198 0.8552 0.101 Uiso 1 1 calc R U . . .
C28 C 0.8750(9) 0.4404(5) 0.8399(3) 0.081(3) Uani 1 1 d . U . . .
H28A H 0.8991 0.4033 0.8424 0.097 Uiso 1 1 calc R U . . .
H28B H 0.9171 0.4668 0.8509 0.097 Uiso 1 1 calc R U . . .
C29 C 0.8537(10) 0.4528(7) 0.7905(4) 0.098(4) Uani 1 1 d . U . . .
H29A H 0.8121 0.4260 0.7795 0.117 Uiso 1 1 calc R U . . .
H29B H 0.8283 0.4896 0.7883 0.117 Uiso 1 1 calc R U . . .
C30 C 0.9299(10) 0.4504(5) 0.7626(4) 0.091(4) Uani 1 1 d . U . . .
H30A H 0.9705 0.4776 0.7731 0.136 Uiso 1 1 calc R U . . .
H30B H 0.9150 0.4582 0.7315 0.136 Uiso 1 1 calc R U . . .
H30C H 0.9547 0.4140 0.7647 0.136 Uiso 1 1 calc R U . . .
N4 N 0.3497(7) 0.6918(3) 0.8340(3) 0.080(2) Uani 1 1 d D U . . .
C31A C 0.381(5) 0.679(2) 0.8797(8) 0.080(8) Uani 0.5 1 d D U P B 1
H31A H 0.4434 0.6764 0.8792 0.096 Uiso 0.5 1 calc R U P B 1
H31B H 0.3593 0.6427 0.8891 0.096 Uiso 0.5 1 calc R U P B 1
C32A C 0.354(4) 0.7215(19) 0.9127(9) 0.093(8) Uani 0.5 1 d D U P B 1
H32A H 0.3795 0.7569 0.9040 0.112 Uiso 0.5 1 calc R U P B 1
H32B H 0.2927 0.7254 0.9115 0.112 Uiso 0.5 1 calc R U P B 1
C33A C 0.3801(16) 0.7082(9) 0.9598(8) 0.071(6) Uani 0.5 1 d D U P B 1
H33A H 0.4406 0.6990 0.9598 0.085 Uiso 0.5 1 calc R U P B 1
H33B H 0.3491 0.6753 0.9694 0.085 Uiso 0.5 1 calc R U P B 1
C34A C 0.366(2) 0.7524(10) 0.9941(10) 0.090(8) Uani 0.5 1 d D U P B 1
H34A H 0.3972 0.7851 0.9856 0.135 Uiso 0.5 1 calc R U P B 1
H34B H 0.3848 0.7397 1.0234 0.135 Uiso 0.5 1 calc R U P B 1
H34C H 0.3057 0.7611 0.9955 0.135 Uiso 0.5 1 calc R U P B 1
C35A C 0.3840(18) 0.7439(13) 0.8129(13) 0.078(6) Uani 0.5 1 d D U P B 1
H35A H 0.3626 0.7479 0.7820 0.094 Uiso 0.5 1 calc R U P B 1
H35B H 0.3664 0.7761 0.8304 0.094 Uiso 0.5 1 calc R U P B 1
C36A C 0.4781(18) 0.7392(12) 0.8127(10) 0.100(7) Uani 0.5 1 d D U P B 1
H36A H 0.4975 0.7065 0.7962 0.120 Uiso 0.5 1 calc R U P B 1
H36B H 0.5018 0.7391 0.8432 0.120 Uiso 0.5 1 calc R U P B 1
C37A C 0.4976(15) 0.7915(13) 0.7879(11) 0.110(8) Uani 0.5 1 d D U P B 1
H37A H 0.4825 0.7873 0.7560 0.132 Uiso 0.5 1 calc R U P B 1
H37B H 0.4635 0.8216 0.8004 0.132 Uiso 0.5 1 calc R U P B 1
C38A C 0.5884(14) 0.8056(16) 0.7916(16) 0.146(14) Uani 0.5 1 d D U P B 1
H38A H 0.6023 0.8341 0.7699 0.218 Uiso 0.5 1 calc R U P B 1
H38B H 0.6223 0.7731 0.7855 0.218 Uiso 0.5 1 calc R U P B 1
H38C H 0.6003 0.8187 0.8218 0.218 Uiso 0.5 1 calc R U P B 1
C39A C 0.258(3) 0.6988(14) 0.8232(13) 0.097(7) Uani 0.5 1 d . U P B 1
H39A H 0.2345 0.7266 0.8437 0.116 Uiso 0.5 1 calc R U P B 1
H39B H 0.2534 0.7136 0.7926 0.116 Uiso 0.5 1 calc R U P B 1
C40A C 0.206(2) 0.6515(14) 0.8260(12) 0.103(7) Uani 0.5 1 d . U P B 1
H40A H 0.2185 0.6332 0.8547 0.124 Uiso 0.5 1 calc R U P B 1
H40B H 0.2235 0.6263 0.8019 0.124 Uiso 0.5 1 calc R U P B 1
C41A C 0.115(2) 0.6594(14) 0.8229(12) 0.130(9) Uani 0.5 1 d D U P B 1
H41A H 0.0867 0.6236 0.8215 0.156 Uiso 0.5 1 calc R U P B 1
H41B H 0.1013 0.6798 0.7954 0.156 Uiso 0.5 1 calc R U P B 1
C42A C 0.085(3) 0.690(2) 0.8629(17) 0.19(2) Uani 0.5 1 d D U P B 1
H42A H 0.1283 0.6895 0.8861 0.287 Uiso 0.5 1 calc R U P B 1
H42B H 0.0334 0.6737 0.8742 0.287 Uiso 0.5 1 calc R U P B 1
H42C H 0.0738 0.7283 0.8545 0.287 Uiso 0.5 1 calc R U P B 1
C43A C 0.3748(11) 0.6420(4) 0.8056(4) 0.096(4) Uani 0.5 1 d . U P B 1
H43A H 0.3381 0.6114 0.8146 0.115 Uiso 0.5 1 calc R U P B 1
H43B H 0.4328 0.6320 0.8140 0.115 Uiso 0.5 1 calc R U P B 1
C44A C 0.3718(19) 0.6457(9) 0.7530(8) 0.075(5) Uani 0.5 1 d . U P B 1
H44A H 0.3127 0.6485 0.7429 0.090 Uiso 0.5 1 calc R U P B 1
H44B H 0.4021 0.6787 0.7428 0.090 Uiso 0.5 1 calc R U P B 1
C45A C 0.4113(16) 0.5962(8) 0.7334(7) 0.064(4) Uani 0.5 1 d . U P B 1
H45A H 0.3835 0.5636 0.7459 0.076 Uiso 0.5 1 calc R U P B 1
H45B H 0.4711 0.5951 0.7425 0.076 Uiso 0.5 1 calc R U P B 1
C46A C 0.4061(19) 0.5937(9) 0.6806(7) 0.087(7) Uani 0.5 1 d . U P B 1
H46A H 0.3500 0.5814 0.6717 0.130 Uiso 0.5 1 calc R U P B 1
H46B H 0.4483 0.5681 0.6694 0.130 Uiso 0.5 1 calc R U P B 1
H46C H 0.4168 0.6300 0.6683 0.130 Uiso 0.5 1 calc R U P B 1
C31B C 0.373(4) 0.681(2) 0.8814(8) 0.077(7) Uani 0.5 1 d D U P B 2
H31C H 0.4301 0.6647 0.8808 0.092 Uiso 0.5 1 calc R U P B 2
H31D H 0.3349 0.6515 0.8919 0.092 Uiso 0.5 1 calc R U P B 2
C32B C 0.374(4) 0.723(2) 0.9174(14) 0.096(9) Uani 0.5 1 d D U P B 2
H32C H 0.3155 0.7316 0.9264 0.116 Uiso 0.5 1 calc R U P B 2
H32D H 0.3989 0.7573 0.9054 0.116 Uiso 0.5 1 calc R U P B 2
C33B C 0.423(3) 0.7059(15) 0.9577(12) 0.114(10) Uani 0.5 1 d D U P B 2
H33C H 0.3976 0.6721 0.9699 0.137 Uiso 0.5 1 calc R U P B 2
H33D H 0.4812 0.6975 0.9487 0.137 Uiso 0.5 1 calc R U P B 2
C34B C 0.424(3) 0.7487(18) 0.9935(15) 0.150(16) Uani 0.5 1 d D U P B 2
H34D H 0.4520 0.7341 1.0201 0.225 Uiso 0.5 1 calc R U P B 2
H34E H 0.3665 0.7591 1.0010 0.225 Uiso 0.5 1 calc R U P B 2
H34F H 0.4549 0.7807 0.9827 0.225 Uiso 0.5 1 calc R U P B 2
C35B C 0.4066(14) 0.7390(11) 0.8224(14) 0.073(6) Uani 0.5 1 d D U P B 2
H35C H 0.3808 0.7715 0.8364 0.088 Uiso 0.5 1 calc R U P B 2
H35D H 0.4009 0.7442 0.7898 0.088 Uiso 0.5 1 calc R U P B 2
C36B C 0.4994(14) 0.7429(11) 0.8322(9) 0.088(6) Uani 0.5 1 d D U P B 2
H36C H 0.5266 0.7090 0.8215 0.106 Uiso 0.5 1 calc R U P B 2
H36D H 0.5069 0.7443 0.8649 0.106 Uiso 0.5 1 calc R U P B 2
C37B C 0.5453(19) 0.7908(10) 0.8120(8) 0.081(6) Uani 0.5 1 d D U P B 2
H37C H 0.5171 0.8250 0.8210 0.097 Uiso 0.5 1 calc R U P B 2
H37D H 0.6036 0.7917 0.8235 0.097 Uiso 0.5 1 calc R U P B 2
C38B C 0.5466(15) 0.7868(14) 0.7620(8) 0.087(7) Uani 0.5 1 d . U P B 2
H38D H 0.5768 0.7537 0.7531 0.131 Uiso 0.5 1 calc R U P B 2
H38E H 0.5749 0.8188 0.7495 0.131 Uiso 0.5 1 calc R U P B 2
H38F H 0.4889 0.7852 0.7507 0.131 Uiso 0.5 1 calc R U P B 2
C39B C 0.261(2) 0.7090(13) 0.8393(14) 0.089(7) Uani 0.5 1 d . U P B 2
H39C H 0.2389 0.7188 0.8095 0.106 Uiso 0.5 1 calc R U P B 2
H39D H 0.2601 0.7425 0.8577 0.106 Uiso 0.5 1 calc R U P B 2
C40B C 0.1985(16) 0.6663(10) 0.8611(12) 0.094(6) Uani 0.5 1 d D U P B 2
H40C H 0.1936 0.6345 0.8410 0.113 Uiso 0.5 1 calc R U P B 2
H40D H 0.2231 0.6534 0.8896 0.113 Uiso 0.5 1 calc R U P B 2
C41B C 0.1125(17) 0.6879(13) 0.8702(13) 0.110(8) Uani 0.5 1 d D U P B 2
H41C H 0.0736 0.6566 0.8727 0.132 Uiso 0.5 1 calc R U P B 2
H41D H 0.0946 0.7097 0.8441 0.132 Uiso 0.5 1 calc R U P B 2
C43B C 0.3748(11) 0.6420(4) 0.8056(4) 0.096(4) Uani 0.5 1 d D U P B 2
H43C H 0.4339 0.6451 0.7957 0.115 Uiso 0.5 1 calc R U P B 2
H43D H 0.3684 0.6080 0.8230 0.115 Uiso 0.5 1 calc R U P B 2
C42B C 0.1028(19) 0.7225(12) 0.9111(11) 0.115(9) Uani 0.5 1 d D U P B 2
H42D H 0.1158 0.7007 0.9376 0.172 Uiso 0.5 1 calc R U P B 2
H42E H 0.0448 0.7357 0.9130 0.172 Uiso 0.5 1 calc R U P B 2
H42F H 0.1413 0.7535 0.9095 0.172 Uiso 0.5 1 calc R U P B 2
C44B C 0.3163(19) 0.6418(11) 0.7656(8) 0.098(6) Uani 0.5 1 d D U P B 2
H44C H 0.2582 0.6346 0.7757 0.117 Uiso 0.5 1 calc R U P B 2
H44D H 0.3173 0.6780 0.7511 0.117 Uiso 0.5 1 calc R U P B 2
C45B C 0.342(2) 0.5993(10) 0.7329(10) 0.093(6) Uani 0.5 1 d . U P B 2
H45C H 0.2999 0.5951 0.7090 0.111 Uiso 0.5 1 calc R U P B 2
H45D H 0.3508 0.5636 0.7477 0.111 Uiso 0.5 1 calc R U P B 2
C46B C 0.423(2) 0.6216(15) 0.7150(12) 0.122(11) Uani 0.5 1 d . U P B 2
H46D H 0.4127 0.6565 0.7002 0.183 Uiso 0.5 1 calc R U P B 2
H46E H 0.4470 0.5958 0.6934 0.183 Uiso 0.5 1 calc R U P B 2
H46F H 0.4629 0.6269 0.7396 0.183 Uiso 0.5 1 calc R U P B 2
N5 N 0.5445(5) 0.4727(3) 0.1241(3) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.0684(6) 0.0893(3) 0.1916(4) 0.068(2) Uani 1 1 d D . . . .
C47 C 0.4728(6) 0.4419(3) 0.1309(3) 0.057(2) Uani 1 1 d . . . . .
C48 C 0.4334(6) 0.4399(4) 0.1723(4) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.4502 0.4642 0.1952 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3701(6) 0.4029(4) 0.1801(4) 0.063(2) Uani 1 1 d . . . . .
H49 H 0.3434 0.4015 0.2085 0.076 Uiso 1 1 calc R U . . .
C50 C 0.3454(6) 0.3673(4) 0.1460(3) 0.061(2) Uani 1 1 d . . . . .
C51 C 0.3780(7) 0.3725(4) 0.1041(3) 0.067(2) Uani 1 1 d . . . . .
H51 H 0.3567 0.3505 0.0806 0.080 Uiso 1 1 calc R U . . .
C52 C 0.4423(7) 0.4096(4) 0.0952(4) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.4649 0.4132 0.0661 0.079 Uiso 1 1 calc R U . . .
C53 C 0.2857(6) 0.3242(4) 0.1557(3) 0.059(2) Uani 1 1 d . . . . .
C54 C 0.2413(6) 0.2858(4) 0.1638(3) 0.056(2) Uani 1 1 d . . . . .
C55 C 0.1928(6) 0.2378(3) 0.1731(3) 0.0539(19) Uani 1 1 d . . . . .
C56 C 0.2163(6) 0.2025(4) 0.2071(3) 0.0531(19) Uani 1 1 d . . . . .
H56 H 0.2624 0.2118 0.2257 0.064 Uiso 1 1 calc R U . . .
C57 C 0.1737(6) 0.1540(4) 0.2144(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.1913 0.1304 0.2378 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1053(5) 0.1396(3) 0.1878(3) 0.0508(18) Uani 1 1 d D . . . .
C59 C 0.0786(6) 0.1764(3) 0.1558(3) 0.055(2) Uani 1 1 d . . . . .
H59 H 0.0294 0.1689 0.1390 0.066 Uiso 1 1 calc R U . . .
C60 C 0.1232(6) 0.2246(4) 0.1480(3) 0.0533(19) Uani 1 1 d . . . . .
H60 H 0.1052 0.2485 0.1251 0.064 Uiso 1 1 calc R U . . .
N7 N 0.3537(6) 0.8101(3) 0.3315(3) 0.0661(19) Uani 1 1 d D U . . .
C61 C 0.2620(8) 0.8000(5) 0.3223(6) 0.095(4) Uani 1 1 d . U . . .
H61A H 0.2418 0.7705 0.3421 0.115 Uiso 1 1 calc R U . . .
H61B H 0.2555 0.7874 0.2911 0.115 Uiso 1 1 calc R U . . .
C62 C 0.2072(8) 0.8503(6) 0.3293(6) 0.124(6) Uani 1 1 d . U . . .
H62A H 0.2159 0.8643 0.3599 0.148 Uiso 1 1 calc R U . . .
H62B H 0.2246 0.8791 0.3081 0.148 Uiso 1 1 calc R U . . .
C63 C 0.1151(11) 0.8379(9) 0.3226(7) 0.149(7) Uani 1 1 d D U . . .
H63A H 0.0830 0.8720 0.3182 0.178 Uiso 1 1 calc R U . . .
H63B H 0.1071 0.8143 0.2962 0.178 Uiso 1 1 calc R U . . .
C64 C 0.0868(13) 0.8095(7) 0.3635(8) 0.156(8) Uani 1 1 d D U . . .
H64A H 0.1036 0.7711 0.3622 0.235 Uiso 1 1 calc R U . . .
H64B H 0.0255 0.8119 0.3658 0.235 Uiso 1 1 calc R U . . .
H64C H 0.1125 0.8267 0.3897 0.235 Uiso 1 1 calc R U . . .
C65 C 0.3713(8) 0.8209(3) 0.3800(4) 0.068(2) Uani 1 1 d . U . . .
H65A H 0.3417 0.8548 0.3887 0.082 Uiso 1 1 calc R U . . .
H65B H 0.4323 0.8277 0.3835 0.082 Uiso 1 1 calc R U . . .
C66 C 0.3457(11) 0.7754(4) 0.4127(4) 0.100(4) Uani 1 1 d . U . . .
H66A H 0.2841 0.7701 0.4120 0.119 Uiso 1 1 calc R U . . .
H66B H 0.3728 0.7407 0.4041 0.119 Uiso 1 1 calc R U . . .
C67 C 0.3733(13) 0.7918(5) 0.4594(4) 0.105(5) Uani 1 1 d . U . . .
H67A H 0.4330 0.8029 0.4584 0.126 Uiso 1 1 calc R U . . .
H67B H 0.3401 0.8239 0.4689 0.126 Uiso 1 1 calc R U . . .
C68 C 0.3634(15) 0.7477(7) 0.4934(6) 0.127(7) Uani 1 1 d . U . . .
H68A H 0.3040 0.7379 0.4960 0.190 Uiso 1 1 calc R U . . .
H68B H 0.3839 0.7607 0.5224 0.190 Uiso 1 1 calc R U . . .
H68C H 0.3959 0.7157 0.4843 0.190 Uiso 1 1 calc R U . . .
C69 C 0.4000(7) 0.7581(3) 0.3166(4) 0.067(2) Uani 1 1 d . U . . .
H69A H 0.3945 0.7546 0.2838 0.081 Uiso 1 1 calc R U . . .
H69B H 0.3719 0.7262 0.3302 0.081 Uiso 1 1 calc R U . . .
C70 C 0.4941(8) 0.7562(4) 0.3287(4) 0.072(3) Uani 1 1 d . U . . .
H70A H 0.5216 0.7908 0.3200 0.087 Uiso 1 1 calc R U . . .
H70B H 0.5009 0.7514 0.3613 0.087 Uiso 1 1 calc R U . . .
C71 C 0.5353(9) 0.7079(5) 0.3036(4) 0.088(4) Uani 1 1 d . U . . .
H71A H 0.5890 0.6985 0.3184 0.106 Uiso 1 1 calc R U . . .
H71B H 0.4980 0.6757 0.3055 0.106 Uiso 1 1 calc R U . . .
C72 C 0.5519(9) 0.7206(8) 0.2554(4) 0.105(5) Uani 1 1 d . U . . .
H72A H 0.4986 0.7278 0.2401 0.158 Uiso 1 1 calc R U . . .
H72B H 0.5799 0.6895 0.2412 0.158 Uiso 1 1 calc R U . . .
H72C H 0.5880 0.7528 0.2532 0.158 Uiso 1 1 calc R U . . .
C73A C 0.3885(18) 0.8559(9) 0.3040(11) 0.067(6) Uani 0.5 1 d D U P C 1
H73A H 0.4484 0.8595 0.3121 0.080 Uiso 0.5 1 calc R U P C 1
H73B H 0.3603 0.8896 0.3143 0.080 Uiso 0.5 1 calc R U P C 1
C74A C 0.384(3) 0.8566(12) 0.2506(10) 0.079(6) Uani 0.5 1 d . U P C 1
H74A H 0.3969 0.8196 0.2393 0.095 Uiso 0.5 1 calc R U P C 1
H74B H 0.3265 0.8660 0.2412 0.095 Uiso 0.5 1 calc R U P C 1
C75A C 0.444(2) 0.8961(11) 0.2301(10) 0.083(7) Uani 0.5 1 d . U P C 1
H75A H 0.4350 0.9324 0.2436 0.100 Uiso 0.5 1 calc R U P C 1
H75B H 0.5023 0.8847 0.2374 0.100 Uiso 0.5 1 calc R U P C 1
C76A C 0.436(3) 0.901(2) 0.1832(12) 0.108(12) Uani 0.5 1 d . U P C 1
H76A H 0.4412 0.8644 0.1697 0.162 Uiso 0.5 1 calc R U P C 1
H76B H 0.4809 0.9243 0.1717 0.162 Uiso 0.5 1 calc R U P C 1
H76C H 0.3815 0.9163 0.1759 0.162 Uiso 0.5 1 calc R U P C 1
C73B C 0.3809(17) 0.8607(9) 0.3081(10) 0.077(7) Uani 0.5 1 d D U P C 2
H73C H 0.4418 0.8659 0.3130 0.093 Uiso 0.5 1 calc R U P C 2
H73D H 0.3514 0.8922 0.3215 0.093 Uiso 0.5 1 calc R U P C 2
C74B C 0.364(2) 0.8599(10) 0.2587(8) 0.093(8) Uani 0.5 1 d D U P C 2
H74C H 0.3861 0.8254 0.2462 0.111 Uiso 0.5 1 calc R U P C 2
H74D H 0.3024 0.8600 0.2540 0.111 Uiso 0.5 1 calc R U P C 2
C75B C 0.401(2) 0.9065(9) 0.2335(10) 0.099(8) Uani 0.5 1 d D U P C 2
H75C H 0.3785 0.9405 0.2464 0.118 Uiso 0.5 1 calc R U P C 2
H75D H 0.4625 0.9064 0.2395 0.118 Uiso 0.5 1 calc R U P C 2
C76B C 0.390(3) 0.910(2) 0.1840(10) 0.111(12) Uani 0.5 1 d D U P C 2
H76D H 0.3912 0.8730 0.1713 0.167 Uiso 0.5 1 calc R U P C 2
H76E H 0.4353 0.9316 0.1710 0.167 Uiso 0.5 1 calc R U P C 2
H76F H 0.3358 0.9269 0.1773 0.167 Uiso 0.5 1 calc R U P C 2
N8 N 0.2022(6) 0.5662(4) 0.0787(3) 0.081(2) Uani 1 1 d D U . . .
C77A C 0.1277(15) 0.5382(9) 0.0554(7) 0.058(4) Uani 0.5 1 d . U P D 1
H77A H 0.0740 0.5501 0.0689 0.069 Uiso 0.5 1 calc R U P D 1
H77B H 0.1270 0.5474 0.0233 0.069 Uiso 0.5 1 calc R U P D 1
C78A C 0.1397(15) 0.4769(9) 0.0618(8) 0.061(4) Uani 0.5 1 d . U P D 1
H78A H 0.1381 0.4679 0.0940 0.073 Uiso 0.5 1 calc R U P D 1
H78B H 0.1951 0.4657 0.0499 0.073 Uiso 0.5 1 calc R U P D 1
C79A C 0.0701(13) 0.4465(9) 0.0374(7) 0.063(4) Uani 0.5 1 d . U P D 1
H79A H 0.0149 0.4601 0.0477 0.075 Uiso 0.5 1 calc R U P D 1
H79B H 0.0745 0.4537 0.0050 0.075 Uiso 0.5 1 calc R U P D 1
C80A C 0.0755(16) 0.3846(9) 0.0458(7) 0.072(5) Uani 0.5 1 d . U P D 1
H80A H 0.1334 0.3723 0.0411 0.108 Uiso 0.5 1 calc R U P D 1
H80B H 0.0381 0.3655 0.0251 0.108 Uiso 0.5 1 calc R U P D 1
H80C H 0.0585 0.3767 0.0765 0.108 Uiso 0.5 1 calc R U P D 1
C77B C 0.1545(19) 0.5157(12) 0.0619(10) 0.090(6) Uani 0.5 1 d D U P D 2
H77C H 0.0957 0.5214 0.0714 0.108 Uiso 0.5 1 calc R U P D 2
H77D H 0.1544 0.5191 0.0290 0.108 Uiso 0.5 1 calc R U P D 2
C78B C 0.172(2) 0.4572(11) 0.0707(11) 0.102(8) Uani 0.5 1 d D U P D 2
H78C H 0.1770 0.4514 0.1033 0.123 Uiso 0.5 1 calc R U P D 2
H78D H 0.2260 0.4470 0.0568 0.123 Uiso 0.5 1 calc R U P D 2
C79B C 0.103(2) 0.4212(12) 0.0527(11) 0.112(8) Uani 0.5 1 d D U P D 2
H79C H 0.0487 0.4326 0.0652 0.134 Uiso 0.5 1 calc R U P D 2
H79D H 0.1008 0.4248 0.0198 0.134 Uiso 0.5 1 calc R U P D 2
C80B C 0.120(3) 0.3630(13) 0.0648(14) 0.139(13) Uani 0.5 1 d D U P D 2
H80D H 0.1791 0.3589 0.0736 0.209 Uiso 0.5 1 calc R U P D 2
H80E H 0.1086 0.3397 0.0390 0.209 Uiso 0.5 1 calc R U P D 2
H80F H 0.0838 0.3524 0.0897 0.209 Uiso 0.5 1 calc R U P D 2
C81 C 0.2088(7) 0.5563(5) 0.1280(4) 0.073(2) Uani 1 1 d . U . . .
H81A H 0.2452 0.5849 0.1410 0.087 Uiso 1 1 calc R U . . .
H81B H 0.2373 0.5209 0.1327 0.087 Uiso 1 1 calc R U . . .
C82 C 0.1264(7) 0.5556(5) 0.1540(3) 0.072(3) Uani 1 1 d . U . . .
H82A H 0.0963 0.5904 0.1493 0.086 Uiso 1 1 calc R U . . .
H82B H 0.0903 0.5257 0.1426 0.086 Uiso 1 1 calc R U . . .
C83 C 0.1422(8) 0.5473(6) 0.2036(3) 0.081(3) Uani 1 1 d . U . . .
H83A H 0.1752 0.5136 0.2079 0.097 Uiso 1 1 calc R U . . .
H83B H 0.1761 0.5782 0.2150 0.097 Uiso 1 1 calc R U . . .
C84 C 0.0625(8) 0.5434(6) 0.2301(4) 0.085(3) Uani 1 1 d . U . . .
H84A H 0.0311 0.5776 0.2273 0.127 Uiso 1 1 calc R U . . .
H84B H 0.0760 0.5370 0.2615 0.127 Uiso 1 1 calc R U . . .
H84C H 0.0285 0.5132 0.2187 0.127 Uiso 1 1 calc R U . . .
C85A C 0.1763(8) 0.6262(5) 0.0725(4) 0.095(3) Uani 0.5 1 d D U P D 1
H85A H 0.1240 0.6301 0.0901 0.114 Uiso 0.5 1 calc R U P D 1
H85B H 0.2195 0.6473 0.0888 0.114 Uiso 0.5 1 calc R U P D 1
C86A C 0.1608(14) 0.6580(8) 0.0312(6) 0.146(6) Uani 0.5 1 d D U P D 1
H86A H 0.1152 0.6395 0.0146 0.175 Uiso 0.5 1 calc R U P D 1
H86B H 0.2120 0.6555 0.0126 0.175 Uiso 0.5 1 calc R U P D 1
C87A C 0.1378(16) 0.7173(8) 0.0347(7) 0.155(7) Uani 0.5 1 d D U P D 1
H87A H 0.1480 0.7344 0.0054 0.186 Uiso 0.5 1 calc R U P D 1
H87B H 0.0768 0.7196 0.0407 0.186 Uiso 0.5 1 calc R U P D 1
C88A C 0.182(4) 0.750(2) 0.0690(14) 0.21(2) Uani 0.5 1 d D U P D 1
H88A H 0.2126 0.7259 0.0892 0.318 Uiso 0.5 1 calc R U P D 1
H88B H 0.1406 0.7712 0.0861 0.318 Uiso 0.5 1 calc R U P D 1
H88C H 0.2212 0.7751 0.0544 0.318 Uiso 0.5 1 calc R U P D 1
C89A C 0.2860(8) 0.5564(7) 0.0573(7) 0.122(5) Uani 0.5 1 d D U P D 1
H89A H 0.3073 0.5214 0.0694 0.147 Uiso 0.5 1 calc R U P D 1
H89B H 0.2753 0.5504 0.0252 0.147 Uiso 0.5 1 calc R U P D 1
C90A C 0.3547(9) 0.5952(7) 0.0604(7) 0.134(5) Uani 0.5 1 d D U P D 1
H90A H 0.3535 0.6123 0.0903 0.160 Uiso 0.5 1 calc R U P D 1
H90B H 0.3454 0.6244 0.0381 0.160 Uiso 0.5 1 calc R U P D 1
C91A C 0.4399(12) 0.5710(13) 0.0529(8) 0.092(7) Uani 0.5 1 d D U P D 1
H91A H 0.4457 0.5370 0.0703 0.111 Uiso 0.5 1 calc R U P D 1
H91B H 0.4838 0.5969 0.0629 0.111 Uiso 0.5 1 calc R U P D 1
C92A C 0.4502(18) 0.5593(14) 0.0044(7) 0.099(8) Uani 0.5 1 d D U P D 1
H92A H 0.4063 0.5782 -0.0125 0.149 Uiso 0.5 1 calc R U P D 1
H92B H 0.4457 0.5199 -0.0006 0.149 Uiso 0.5 1 calc R U P D 1
H92C H 0.5055 0.5720 -0.0055 0.149 Uiso 0.5 1 calc R U P D 1
C85B C 0.1763(8) 0.6262(5) 0.0725(4) 0.095(3) Uani 0.5 1 d . U P D 2
H85C H 0.1240 0.6301 0.0901 0.114 Uiso 0.5 1 calc R U P D 2
H85D H 0.2195 0.6473 0.0888 0.114 Uiso 0.5 1 calc R U P D 2
C86B C 0.1608(14) 0.6580(8) 0.0312(6) 0.146(6) Uani 0.5 1 d . U P D 2
H86C H 0.1152 0.6395 0.0146 0.175 Uiso 0.5 1 calc R U P D 2
H86D H 0.2120 0.6555 0.0126 0.175 Uiso 0.5 1 calc R U P D 2
C87B C 0.1378(16) 0.7173(8) 0.0347(7) 0.155(7) Uani 0.5 1 d D U P D 2
H87C H 0.1869 0.7365 0.0475 0.186 Uiso 0.5 1 calc R U P D 2
H87D H 0.0919 0.7201 0.0569 0.186 Uiso 0.5 1 calc R U P D 2
C88B C 0.111(3) 0.7490(17) -0.0061(11) 0.181(18) Uani 0.5 1 d D U P D 2
H88D H 0.1576 0.7517 -0.0270 0.271 Uiso 0.5 1 calc R U P D 2
H88E H 0.0928 0.7856 0.0028 0.271 Uiso 0.5 1 calc R U P D 2
H88F H 0.0635 0.7302 -0.0205 0.271 Uiso 0.5 1 calc R U P D 2
C89B C 0.2860(8) 0.5564(7) 0.0573(7) 0.122(5) Uani 0.5 1 d . U P D 2
H89C H 0.3073 0.5214 0.0694 0.147 Uiso 0.5 1 calc R U P D 2
H89D H 0.2753 0.5504 0.0252 0.147 Uiso 0.5 1 calc R U P D 2
C90B C 0.3547(9) 0.5952(7) 0.0604(7) 0.134(5) Uani 0.5 1 d D U P D 2
H90C H 0.3799 0.5954 0.0906 0.160 Uiso 0.5 1 calc R U P D 2
H90D H 0.3360 0.6325 0.0527 0.160 Uiso 0.5 1 calc R U P D 2
C91B C 0.4159(17) 0.5728(14) 0.0256(11) 0.127(9) Uani 0.5 1 d D U P D 2
H91C H 0.4339 0.5351 0.0324 0.152 Uiso 0.5 1 calc R U P D 2
H91D H 0.3928 0.5746 -0.0050 0.152 Uiso 0.5 1 calc R U P D 2
C92B C 0.4841(17) 0.6131(13) 0.0329(10) 0.105(8) Uani 0.5 1 d D U P D 2
H92D H 0.4675 0.6484 0.0203 0.158 Uiso 0.5 1 calc R U P D 2
H92E H 0.5356 0.6005 0.0183 0.158 Uiso 0.5 1 calc R U P D 2
H92F H 0.4942 0.6172 0.0650 0.158 Uiso 0.5 1 calc R U P D 2
H02A H 0.926(4) 0.930(2) 0.801(2) 0.029(19) Uiso 1 1 d D . . . .
H02B H 0.988(2) 0.908(3) 0.831(2) 0.032(18) Uiso 1 1 d D . . . .
H06A H 0.069(6) 0.084(4) 0.2218(12) 0.11(5) Uiso 1 1 d D . . . .
H06B H 0.015(2) 0.095(3) 0.184(3) 0.06(3) Uiso 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 1.701(8) . ?
Mo1 O3 1.867(6) . ?
Mo1 O2 1.905(8) . ?
Mo1 O4 1.921(8) . ?
Mo1 O5 1.976(8) . ?
Mo1 O6 2.353(5) . ?
Mo2 O7 1.682(7) . ?
Mo2 O12 1.846(8) . ?
Mo2 O5 1.864(7) . ?
Mo2 O16 1.940(6) . ?
Mo2 O13 2.028(8) . ?
Mo2 O6 2.334(5) . ?
Mo3 O10 1.700(8) . ?
Mo3 O13 1.846(8) . ?
Mo3 O4 1.892(8) . ?
Mo3 O15 1.938(7) . ?
Mo3 O11 2.025(7) . ?
Mo3 O6 2.339(5) . ?
Mo4 O9 1.691(7) . ?
Mo4 O11 1.861(7) . ?
Mo4 O18 1.869(6) . ?
Mo4 O3 1.975(6) . ?
Mo4 O14 2.025(7) . ?
Mo4 O6 2.339(5) . ?
Mo5 O8 1.680(7) . ?
Mo5 O14 1.853(7) . ?
Mo5 O17 1.890(6) . ?
Mo5 O2 1.949(7) . ?
Mo5 O12 2.023(7) . ?
Mo5 O6 2.339(5) . ?
Mo6 N1 1.738(7) . ?
Mo6 O16 1.910(6) . ?
Mo6 O15 1.912(6) . ?
Mo6 O17 1.980(6) . ?
Mo6 O18 1.987(6) . ?
Mo6 O6 2.196(5) . ?
Mo7 O20 1.682(6) . ?
Mo7 O25 1.878(7) . ?
Mo7 O21 1.889(7) . ?
Mo7 O22 1.922(7) . ?
Mo7 O26 1.985(6) . ?
Mo7 O27 2.358(5) . ?
Mo8 O30 1.685(7) . ?
Mo8 O28 1.839(7) . ?
Mo8 O36 1.857(7) . ?
Mo8 O25 1.988(7) . ?
Mo8 O24 2.000(7) . ?
Mo8 O27 2.328(5) . ?
Mo9 O23 1.690(7) . ?
Mo9 O24 1.859(7) . ?
Mo9 O35 1.884(6) . ?
Mo9 O21 1.968(6) . ?
Mo9 O32 2.026(7) . ?
Mo9 O27 2.322(5) . ?
Mo10 O19 1.673(7) . ?
Mo10 O29 1.833(7) . ?
Mo10 O22 1.901(7) . ?
Mo10 O33 1.931(7) . ?
Mo10 O28 2.035(7) . ?
Mo10 O27 2.352(5) . ?
Mo11 O31 1.693(6) . ?
Mo11 O32 1.853(7) . ?
Mo11 O26 1.881(6) . ?
Mo11 O34 1.946(6) . ?
Mo11 O29 2.042(6) . ?
Mo11 O27 2.341(5) . ?
Mo12 N5 1.742(8) . ?
Mo12 O33 1.895(6) . ?
Mo12 O34 1.904(6) . ?
Mo12 O35 1.996(6) . ?
Mo12 O36 2.003(7) . ?
Mo12 O27 2.208(5) . ?
N1 C1 1.386(10) . ?
N2 C12 1.386(11) . ?
N2 H02A 0.75(5) . ?
N2 H02B 0.91(3) . ?
C1 C2 1.370(13) . ?
C1 C6 1.390(13) . ?
C2 C3 1.392(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(14) . ?
C4 C7 1.443(12) . ?
C5 C6 1.404(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.193(13) . ?
C8 C9 1.441(12) . ?
C9 C10 1.378(13) . ?
C9 C14 1.413(13) . ?
C10 C11 1.396(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(13) . ?
C13 C14 1.384(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N3 C15 1.513(12) . ?
N3 C27 1.511(15) . ?
N3 C19 1.545(15) . ?
N3 C23A 1.547(14) . ?
N3 C23B 1.547(14) . ?
C15 C16 1.489(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A C24A 1.465(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.522(13) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.61(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C23B C24B 1.465(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.485(13) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.53(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.540(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.550(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.48(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N4 C39B 1.48(4) . ?
N4 C31A 1.497(13) . ?
N4 C31B 1.495(13) . ?
N4 C35B 1.511(13) . ?
N4 C39A 1.51(4) . ?
N4 C35A 1.53(3) . ?
N4 C43B 1.542(14) . ?
N4 C43A 1.542(14) . ?
C31A C32A 1.505(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.506(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.512(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.502(14) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.517(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.491(14) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.42(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.47(4) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.499(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.58(3) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.49(3) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.59(3) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C31B C32B 1.505(14) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.499(14) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.501(14) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.511(14) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.510(13) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.50(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.59(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.493(14) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.499(14) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C43B C44B 1.517(13) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C44B C45B 1.49(4) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.50(4) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
N5 C47 1.385(12) . ?
N6 C58 1.372(11) . ?
N6 H06A 0.92(3) . ?
N6 H06B 0.90(3) . ?
C47 C48 1.390(14) . ?
C47 C52 1.417(14) . ?
C48 C49 1.377(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(14) . ?
C50 C53 1.452(12) . ?
C51 C52 1.396(12) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.201(12) . ?
C54 C55 1.436(12) . ?
C55 C60 1.379(13) . ?
C55 C56 1.389(12) . ?
C56 C57 1.388(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(12) . ?
C59 C60 1.397(12) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N7 C73B 1.492(13) . ?
N7 C73A 1.502(13) . ?
N7 C65 1.505(14) . ?
N7 C61 1.508(14) . ?
N7 C69 1.539(11) . ?
C61 C62 1.526(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.51(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.481(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.542(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.52(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.50(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.543(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.550(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.504(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73A C74A 1.60(3) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A C75A 1.49(4) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A C76A 1.42(4) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C73B C74B 1.505(14) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.496(14) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B C76B 1.498(14) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
N8 C81 1.501(14) . ?
N8 C89B 1.500(11) . ?
N8 C89A 1.500(11) . ?
N8 C77B 1.54(3) . ?
N8 C77A 1.54(2) . ?
N8 C85A 1.541(11) . ?
N8 C85B 1.541(11) . ?
C77A C78A 1.53(3) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A C79A 1.52(3) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C79A C80A 1.54(3) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C77B C78B 1.486(14) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B C79B 1.503(14) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B C80B 1.496(14) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81 C82 1.526(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.524(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.500(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85A C86A 1.485(12) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C86A C87A 1.503(13) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C87A C88A 1.482(14) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C89A C90A 1.454(12) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C90A C91A 1.498(13) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C91A C92A 1.491(14) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C85B C86B 1.485(12) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86B C87B 1.503(13) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C87B C88B 1.515(14) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B C90B 1.454(12) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90B C91B 1.530(14) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B C92B 1.486(14) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O3 105.3(4) . . ?
O1 Mo1 O2 104.3(4) . . ?
O3 Mo1 O2 89.7(3) . . ?
O1 Mo1 O4 102.5(4) . . ?
O3 Mo1 O4 89.0(3) . . ?
O2 Mo1 O4 152.5(3) . . ?
O1 Mo1 O5 102.3(4) . . ?
O3 Mo1 O5 152.3(3) . . ?
O2 Mo1 O5 84.8(3) . . ?
O4 Mo1 O5 83.6(4) . . ?
O1 Mo1 O6 176.9(3) . . ?
O3 Mo1 O6 77.6(2) . . ?
O2 Mo1 O6 76.6(2) . . ?
O4 Mo1 O6 76.3(2) . . ?
O5 Mo1 O6 74.7(2) . . ?
O7 Mo2 O12 105.2(4) . . ?
O7 Mo2 O5 103.1(4) . . ?
O12 Mo2 O5 91.7(3) . . ?
O7 Mo2 O16 104.0(4) . . ?
O12 Mo2 O16 89.3(3) . . ?
O5 Mo2 O16 151.6(3) . . ?
O7 Mo2 O13 101.7(4) . . ?
O12 Mo2 O13 153.0(3) . . ?
O5 Mo2 O13 84.3(3) . . ?
O16 Mo2 O13 82.1(3) . . ?
O7 Mo2 O6 176.7(4) . . ?
O12 Mo2 O6 78.1(2) . . ?
O5 Mo2 O6 77.2(2) . . ?
O16 Mo2 O6 75.3(2) . . ?
O13 Mo2 O6 75.0(2) . . ?
O10 Mo3 O13 105.9(5) . . ?
O10 Mo3 O4 104.2(4) . . ?
O13 Mo3 O4 91.2(4) . . ?
O10 Mo3 O15 102.9(4) . . ?
O13 Mo3 O15 90.6(3) . . ?
O4 Mo3 O15 151.2(3) . . ?
O10 Mo3 O11 101.3(4) . . ?
O13 Mo3 O11 152.7(3) . . ?
O4 Mo3 O11 83.9(3) . . ?
O15 Mo3 O11 81.5(3) . . ?
O10 Mo3 O6 175.5(4) . . ?
O13 Mo3 O6 78.2(3) . . ?
O4 Mo3 O6 77.2(3) . . ?
O15 Mo3 O6 75.1(2) . . ?
O11 Mo3 O6 74.5(2) . . ?
O9 Mo4 O11 105.1(4) . . ?
O9 Mo4 O18 104.0(3) . . ?
O11 Mo4 O18 93.1(3) . . ?
O9 Mo4 O3 102.8(3) . . ?
O11 Mo4 O3 87.2(3) . . ?
O18 Mo4 O3 152.2(2) . . ?
O9 Mo4 O14 102.0(4) . . ?
O11 Mo4 O14 152.5(3) . . ?
O18 Mo4 O14 85.2(3) . . ?
O3 Mo4 O14 81.9(3) . . ?
O9 Mo4 O6 177.2(4) . . ?
O11 Mo4 O6 77.5(2) . . ?
O18 Mo4 O6 76.9(2) . . ?
O3 Mo4 O6 76.0(2) . . ?
O14 Mo4 O6 75.4(2) . . ?
O8 Mo5 O14 105.4(4) . . ?
O8 Mo5 O17 105.0(4) . . ?
O14 Mo5 O17 90.9(3) . . ?
O8 Mo5 O2 102.3(4) . . ?
O14 Mo5 O2 89.9(3) . . ?
O17 Mo5 O2 151.4(3) . . ?
O8 Mo5 O12 101.3(4) . . ?
O14 Mo5 O12 153.2(3) . . ?
O17 Mo5 O12 84.8(3) . . ?
O2 Mo5 O12 81.7(3) . . ?
O8 Mo5 O6 175.9(4) . . ?
O14 Mo5 O6 78.5(2) . . ?
O17 Mo5 O6 76.0(2) . . ?
O2 Mo5 O6 76.2(3) . . ?
O12 Mo5 O6 74.7(2) . . ?
N1 Mo6 O16 101.8(3) . . ?
N1 Mo6 O15 102.1(3) . . ?
O16 Mo6 O15 91.9(3) . . ?
N1 Mo6 O17 100.9(3) . . ?
O16 Mo6 O17 88.4(3) . . ?
O15 Mo6 O17 156.5(3) . . ?
N1 Mo6 O18 100.6(3) . . ?
O16 Mo6 O18 157.3(3) . . ?
O15 Mo6 O18 86.6(3) . . ?
O17 Mo6 O18 84.2(3) . . ?
N1 Mo6 O6 178.2(3) . . ?
O16 Mo6 O6 79.3(2) . . ?
O15 Mo6 O6 79.2(2) . . ?
O17 Mo6 O6 77.8(2) . . ?
O18 Mo6 O6 78.2(2) . . ?
O20 Mo7 O25 105.2(3) . . ?
O20 Mo7 O21 104.5(3) . . ?
O25 Mo7 O21 90.4(3) . . ?
O20 Mo7 O22 102.5(3) . . ?
O25 Mo7 O22 88.1(3) . . ?
O21 Mo7 O22 152.4(3) . . ?
O20 Mo7 O26 101.9(3) . . ?
O25 Mo7 O26 152.8(3) . . ?
O21 Mo7 O26 85.6(3) . . ?
O22 Mo7 O26 83.3(3) . . ?
O20 Mo7 O27 177.4(3) . . ?
O25 Mo7 O27 77.2(2) . . ?
O21 Mo7 O27 76.5(2) . . ?
O22 Mo7 O27 76.3(2) . . ?
O26 Mo7 O27 75.7(2) . . ?
O30 Mo8 O28 104.8(4) . . ?
O30 Mo8 O36 103.9(4) . . ?
O28 Mo8 O36 92.8(3) . . ?
O30 Mo8 O25 102.4(4) . . ?
O28 Mo8 O25 87.5(3) . . ?
O36 Mo8 O25 152.7(3) . . ?
O30 Mo8 O24 102.1(4) . . ?
O28 Mo8 O24 152.4(3) . . ?
O36 Mo8 O24 86.6(3) . . ?
O25 Mo8 O24 80.8(3) . . ?
O30 Mo8 O27 176.8(4) . . ?
O28 Mo8 O27 78.0(2) . . ?
O36 Mo8 O27 77.4(2) . . ?
O25 Mo8 O27 75.9(2) . . ?
O24 Mo8 O27 74.9(2) . . ?
O23 Mo9 O24 105.2(4) . . ?
O23 Mo9 O35 105.5(3) . . ?
O24 Mo9 O35 91.9(3) . . ?
O23 Mo9 O21 101.6(3) . . ?
O24 Mo9 O21 88.6(3) . . ?
O35 Mo9 O21 151.7(2) . . ?
O23 Mo9 O32 101.8(4) . . ?
O24 Mo9 O32 152.7(3) . . ?
O35 Mo9 O32 85.0(3) . . ?
O21 Mo9 O32 81.8(3) . . ?
O23 Mo9 O27 176.3(3) . . ?
O24 Mo9 O27 77.6(2) . . ?
O35 Mo9 O27 76.6(2) . . ?
O21 Mo9 O27 75.9(2) . . ?
O32 Mo9 O27 75.3(2) . . ?
O19 Mo10 O29 106.1(4) . . ?
O19 Mo10 O22 103.9(4) . . ?
O29 Mo10 O22 91.0(3) . . ?
O19 Mo10 O33 103.7(4) . . ?
O29 Mo10 O33 89.8(3) . . ?
O22 Mo10 O33 151.0(3) . . ?
O19 Mo10 O28 101.3(4) . . ?
O29 Mo10 O28 152.5(3) . . ?
O22 Mo10 O28 84.4(3) . . ?
O33 Mo10 O28 81.7(3) . . ?
O19 Mo10 O27 175.1(3) . . ?
O29 Mo10 O27 78.6(2) . . ?
O22 Mo10 O27 76.8(2) . . ?
O33 Mo10 O27 74.9(2) . . ?
O28 Mo10 O27 73.9(2) . . ?
O31 Mo11 O32 105.5(3) . . ?
O31 Mo11 O26 103.2(3) . . ?
O32 Mo11 O26 93.2(3) . . ?
O31 Mo11 O34 102.8(3) . . ?
O32 Mo11 O34 88.7(3) . . ?
O26 Mo11 O34 152.3(3) . . ?
O31 Mo11 O29 101.3(3) . . ?
O32 Mo11 O29 152.9(3) . . ?
O26 Mo11 O29 83.7(3) . . ?
O34 Mo11 O29 82.2(3) . . ?
O31 Mo11 O27 176.1(3) . . ?
O32 Mo11 O27 77.9(2) . . ?
O26 Mo11 O27 78.0(2) . . ?
O34 Mo11 O27 75.4(2) . . ?
O29 Mo11 O27 75.1(2) . . ?
N5 Mo12 O33 101.7(4) . . ?
N5 Mo12 O34 100.9(3) . . ?
O33 Mo12 O34 91.1(3) . . ?
N5 Mo12 O35 101.9(3) . . ?
O33 Mo12 O35 156.0(3) . . ?
O34 Mo12 O35 88.6(3) . . ?
N5 Mo12 O36 102.0(3) . . ?
O33 Mo12 O36 87.6(3) . . ?
O34 Mo12 O36 156.9(3) . . ?
O35 Mo12 O36 83.4(3) . . ?
N5 Mo12 O27 179.0(3) . . ?
O33 Mo12 O27 79.2(2) . . ?
O34 Mo12 O27 79.5(2) . . ?
O35 Mo12 O27 77.2(2) . . ?
O36 Mo12 O27 77.6(2) . . ?
Mo1 O2 Mo5 117.3(3) . . ?
Mo1 O3 Mo4 117.4(3) . . ?
Mo3 O4 Mo1 118.1(3) . . ?
Mo2 O5 Mo1 118.3(3) . . ?
Mo6 O6 Mo2 91.05(19) . . ?
Mo6 O6 Mo4 90.73(18) . . ?
Mo2 O6 Mo4 178.2(3) . . ?
Mo6 O6 Mo5 91.70(17) . . ?
Mo2 O6 Mo5 89.98(18) . . ?
Mo4 O6 Mo5 89.63(18) . . ?
Mo6 O6 Mo3 90.80(19) . . ?
Mo2 O6 Mo3 89.82(18) . . ?
Mo4 O6 Mo3 90.50(18) . . ?
Mo5 O6 Mo3 177.5(2) . . ?
Mo6 O6 Mo1 179.1(3) . . ?
Mo2 O6 Mo1 89.40(17) . . ?
Mo4 O6 Mo1 88.82(18) . . ?
Mo5 O6 Mo1 89.11(18) . . ?
Mo3 O6 Mo1 88.39(17) . . ?
Mo4 O11 Mo3 117.5(3) . . ?
Mo2 O12 Mo5 117.2(3) . . ?
Mo3 O13 Mo2 116.7(3) . . ?
Mo5 O14 Mo4 116.4(3) . . ?
Mo6 O15 Mo3 114.1(3) . . ?
Mo6 O16 Mo2 114.3(3) . . ?
Mo5 O17 Mo6 114.5(3) . . ?
Mo4 O18 Mo6 113.7(3) . . ?
Mo7 O21 Mo9 117.4(3) . . ?
Mo10 O22 Mo7 118.4(3) . . ?
Mo9 O24 Mo8 117.1(3) . . ?
Mo7 O25 Mo8 117.2(3) . . ?
Mo11 O26 Mo7 116.8(3) . . ?
Mo12 O27 Mo9 91.94(19) . . ?
Mo12 O27 Mo8 90.77(17) . . ?
Mo9 O27 Mo8 90.12(17) . . ?
Mo12 O27 Mo11 90.68(18) . . ?
Mo9 O27 Mo11 90.13(17) . . ?
Mo8 O27 Mo11 178.5(3) . . ?
Mo12 O27 Mo10 90.13(18) . . ?
Mo9 O27 Mo10 177.9(2) . . ?
Mo8 O27 Mo10 90.33(17) . . ?
Mo11 O27 Mo10 89.38(17) . . ?
Mo12 O27 Mo7 178.5(3) . . ?
Mo9 O27 Mo7 89.52(17) . . ?
Mo8 O27 Mo7 89.55(17) . . ?
Mo11 O27 Mo7 88.99(16) . . ?
Mo10 O27 Mo7 88.41(17) . . ?
Mo8 O28 Mo10 117.8(3) . . ?
Mo10 O29 Mo11 116.7(3) . . ?
Mo11 O32 Mo9 116.6(3) . . ?
Mo12 O33 Mo10 115.2(3) . . ?
Mo12 O34 Mo11 114.4(3) . . ?
Mo9 O35 Mo12 114.2(3) . . ?
Mo8 O36 Mo12 113.6(3) . . ?
C1 N1 Mo6 176.1(7) . . ?
C12 N2 H02A 120(4) . . ?
C12 N2 H02B 108(4) . . ?
H02A N2 H02B 121(7) . . ?
C2 C1 N1 121.0(8) . . ?
C2 C1 C6 119.6(8) . . ?
N1 C1 C6 119.4(9) . . ?
C1 C2 C3 119.4(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.8(9) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C7 122.2(9) . . ?
C5 C4 C7 119.1(9) . . ?
C4 C5 C6 119.6(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.0(9) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C4 173.7(12) . . ?
C7 C8 C9 176.7(12) . . ?
C10 C9 C14 118.7(8) . . ?
C10 C9 C8 120.6(9) . . ?
C14 C9 C8 120.6(9) . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 N2 120.3(8) . . ?
C13 C12 C11 119.5(8) . . ?
N2 C12 C11 120.1(8) . . ?
C14 C13 C12 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 119.7(8) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C15 N3 C27 109.6(9) . . ?
C15 N3 C19 110.7(9) . . ?
C27 N3 C19 109.4(8) . . ?
C15 N3 C23A 107.8(7) . . ?
C27 N3 C23A 109.7(10) . . ?
C19 N3 C23A 109.6(8) . . ?
C15 N3 C23B 107.8(7) . . ?
C27 N3 C23B 109.7(10) . . ?
C19 N3 C23B 109.6(8) . . ?
C16 C15 N3 117.2(11) . . ?
C16 C15 H15A 108.0 . . ?
N3 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
N3 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
C15 C16 C17 111.2(11) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 112.8(12) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 117.7(8) . . ?
C20 C19 H19A 107.9 . . ?
N3 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
N3 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C21 C20 C19 109.1(9) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 112.8(12) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23A N3 115.9(9) . . ?
C24A C23A H23A 108.3 . . ?
N3 C23A H23A 108.3 . . ?
C24A C23A H23B 108.3 . . ?
N3 C23A H23B 108.3 . . ?
H23A C23A H23B 107.4 . . ?
C23A C24A C25A 105.8(15) . . ?
C23A C24A H24A 110.6 . . ?
C25A C24A H24A 110.6 . . ?
C23A C24A H24B 110.6 . . ?
C25A C24A H24B 110.6 . . ?
H24A C24A H24B 108.7 . . ?
C24A C25A C26A 111(2) . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24B C23B N3 115.9(9) . . ?
C24B C23B H23C 108.3 . . ?
N3 C23B H23C 108.3 . . ?
C24B C23B H23D 108.3 . . ?
N3 C23B H23D 108.3 . . ?
H23C C23B H23D 107.4 . . ?
C23B C24B C25B 115.6(14) . . ?
C23B C24B H24C 108.4 . . ?
C25B C24B H24C 108.4 . . ?
C23B C24B H24D 108.4 . . ?
C25B C24B H24D 108.4 . . ?
H24C C24B H24D 107.4 . . ?
C24B C25B C26B 104.7(17) . . ?
C24B C25B H25C 110.8 . . ?
C26B C25B H25C 110.8 . . ?
C24B C25B H25D 110.8 . . ?
C26B C25B H25D 110.8 . . ?
H25C C25B H25D 108.9 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N3 C27 C28 114.5(11) . . ?
N3 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N3 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 109.4(12) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 110.7(13) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C39B N4 C31B 101(3) . . ?
C39B N4 C35B 112.2(18) . . ?
C31B N4 C35B 102(3) . . ?
C31A N4 C39A 123(4) . . ?
C31A N4 C35A 116(3) . . ?
C39A N4 C35A 99.4(18) . . ?
C39B N4 C43B 122.2(15) . . ?
C31B N4 C43B 108(2) . . ?
C35B N4 C43B 109(2) . . ?
C31A N4 C43A 104(2) . . ?
C39A N4 C43A 102.9(17) . . ?
C35A N4 C43A 109.9(17) . . ?
N4 C31A C32A 111(2) . . ?
N4 C31A H31A 109.5 . . ?
C32A C31A H31A 109.5 . . ?
N4 C31A H31B 109.5 . . ?
C32A C31A H31B 109.5 . . ?
H31A C31A H31B 108.1 . . ?
C33A C32A C31A 113(2) . . ?
C33A C32A H32A 109.0 . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A H32B 109.0 . . ?
C31A C32A H32B 109.0 . . ?
H32A C32A H32B 107.8 . . ?
C32A C33A C34A 116(3) . . ?
C32A C33A H33A 108.2 . . ?
C34A C33A H33A 108.2 . . ?
C32A C33A H33B 108.2 . . ?
C34A C33A H33B 108.2 . . ?
H33A C33A H33B 107.4 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A N4 107.1(19) . . ?
C36A C35A H35A 110.3 . . ?
N4 C35A H35A 110.3 . . ?
C36A C35A H35B 110.3 . . ?
N4 C35A H35B 110.3 . . ?
H35A C35A H35B 108.6 . . ?
C35A C36A C37A 98(2) . . ?
C35A C36A H36A 112.1 . . ?
C37A C36A H36A 112.1 . . ?
C35A C36A H36B 112.1 . . ?
C37A C36A H36B 112.1 . . ?
H36A C36A H36B 109.8 . . ?
C38A C37A C36A 111(2) . . ?
C38A C37A H37A 109.4 . . ?
C36A C37A H37A 109.4 . . ?
C38A C37A H37B 109.4 . . ?
C36A C37A H37B 109.4 . . ?
H37A C37A H37B 108.0 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C40A C39A N4 117(2) . . ?
C40A C39A H39A 108.1 . . ?
N4 C39A H39A 108.1 . . ?
C40A C39A H39B 108.1 . . ?
N4 C39A H39B 108.1 . . ?
H39A C39A H39B 107.3 . . ?
C39A C40A C41A 117(3) . . ?
C39A C40A H40A 108.0 . . ?
C41A C40A H40A 108.0 . . ?
C39A C40A H40B 108.0 . . ?
C41A C40A H40B 108.0 . . ?
H40A C40A H40B 107.2 . . ?
C40A C41A C42A 109(3) . . ?
C40A C41A H41A 109.8 . . ?
C42A C41A H41A 109.8 . . ?
C40A C41A H41B 109.8 . . ?
C42A C41A H41B 109.8 . . ?
H41A C41A H41B 108.3 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N4 C43A C44A 119.9(11) . . ?
N4 C43A H43A 107.4 . . ?
C44A C43A H43A 107.4 . . ?
N4 C43A H43B 107.4 . . ?
C44A C43A H43B 107.4 . . ?
H43A C43A H43B 106.9 . . ?
C45A C44A C43A 109.4(16) . . ?
C45A C44A H44A 109.8 . . ?
C43A C44A H44A 109.8 . . ?
C45A C44A H44B 109.8 . . ?
C43A C44A H44B 109.8 . . ?
H44A C44A H44B 108.2 . . ?
C44A C45A C46A 113.7(19) . . ?
C44A C45A H45A 108.8 . . ?
C46A C45A H45A 108.8 . . ?
C44A C45A H45B 108.8 . . ?
C46A C45A H45B 108.8 . . ?
H45A C45A H45B 107.7 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
N4 C31B C32B 124(3) . . ?
N4 C31B H31C 106.3 . . ?
C32B C31B H31C 106.3 . . ?
N4 C31B H31D 106.3 . . ?
C32B C31B H31D 106.3 . . ?
H31C C31B H31D 106.4 . . ?
C31B C32B C33B 113(3) . . ?
C31B C32B H32C 109.1 . . ?
C33B C32B H32C 109.1 . . ?
C31B C32B H32D 109.1 . . ?
C33B C32B H32D 109.1 . . ?
H32C C32B H32D 107.8 . . ?
C34B C33B C32B 112(3) . . ?
C34B C33B H33C 109.1 . . ?
C32B C33B H33C 109.1 . . ?
C34B C33B H33D 109.1 . . ?
C32B C33B H33D 109.1 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N4 C35B C36B 126.2(17) . . ?
N4 C35B H35C 105.8 . . ?
C36B C35B H35C 105.8 . . ?
N4 C35B H35D 105.8 . . ?
C36B C35B H35D 105.8 . . ?
H35C C35B H35D 106.2 . . ?
C35B C36B C37B 116(2) . . ?
C35B C36B H36C 108.2 . . ?
C37B C36B H36C 108.2 . . ?
C35B C36B H36D 108.2 . . ?
C37B C36B H36D 108.2 . . ?
H36C C36B H36D 107.3 . . ?
C38B C37B C36B 111(2) . . ?
C38B C37B H37C 109.5 . . ?
C36B C37B H37C 109.5 . . ?
C38B C37B H37D 109.5 . . ?
C36B C37B H37D 109.5 . . ?
H37C C37B H37D 108.1 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N4 C39B C40B 117(3) . . ?
N4 C39B H39C 108.1 . . ?
C40B C39B H39C 108.1 . . ?
N4 C39B H39D 108.1 . . ?
C40B C39B H39D 108.1 . . ?
H39C C39B H39D 107.3 . . ?
C41B C40B C39B 115(2) . . ?
C41B C40B H40C 108.6 . . ?
C39B C40B H40C 108.6 . . ?
C41B C40B H40D 108.6 . . ?
C39B C40B H40D 108.6 . . ?
H40C C40B H40D 107.6 . . ?
C40B C41B C42B 116(3) . . ?
C40B C41B H41C 108.2 . . ?
C42B C41B H41C 108.2 . . ?
C40B C41B H41D 108.2 . . ?
C42B C41B H41D 108.2 . . ?
H41C C41B H41D 107.3 . . ?
C44B C43B N4 106.3(14) . . ?
C44B C43B H43C 110.5 . . ?
N4 C43B H43C 110.5 . . ?
C44B C43B H43D 110.5 . . ?
N4 C43B H43D 110.5 . . ?
H43C C43B H43D 108.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C45B C44B C43B 111(2) . . ?
C45B C44B H44C 109.5 . . ?
C43B C44B H44C 109.5 . . ?
C45B C44B H44D 109.5 . . ?
C43B C44B H44D 109.5 . . ?
H44C C44B H44D 108.1 . . ?
C44B C45B C46B 103(3) . . ?
C44B C45B H45C 111.2 . . ?
C46B C45B H45C 111.2 . . ?
C44B C45B H45D 111.2 . . ?
C46B C45B H45D 111.2 . . ?
H45C C45B H45D 109.2 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C47 N5 Mo12 175.3(7) . . ?
C58 N6 H06A 103(5) . . ?
C58 N6 H06B 105(5) . . ?
H06A N6 H06B 107(6) . . ?
N5 C47 C48 121.6(9) . . ?
N5 C47 C52 118.4(9) . . ?
C48 C47 C52 119.9(8) . . ?
C49 C48 C47 120.5(9) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.4(10) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 120.5(9) . . ?
C51 C50 C53 120.1(9) . . ?
C49 C50 C53 119.4(10) . . ?
C50 C51 C52 120.9(9) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 118.2(9) . . ?
C51 C52 H52 120.9 . . ?
C47 C52 H52 120.9 . . ?
C54 C53 C50 175.1(10) . . ?
C53 C54 C55 176.3(10) . . ?
C60 C55 C56 118.0(8) . . ?
C60 C55 C54 121.3(9) . . ?
C56 C55 C54 120.7(9) . . ?
C57 C56 C55 121.4(8) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.4(8) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
N6 C58 C59 120.9(8) . . ?
N6 C58 C57 120.9(9) . . ?
C59 C58 C57 118.1(8) . . ?
C58 C59 C60 120.8(8) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 121.1(8) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C73B N7 C65 104.7(13) . . ?
C73A N7 C65 109.2(16) . . ?
C73B N7 C61 109.3(13) . . ?
C73A N7 C61 112.3(16) . . ?
C65 N7 C61 112.7(10) . . ?
C73B N7 C69 114.5(16) . . ?
C73A N7 C69 106.5(12) . . ?
C65 N7 C69 109.8(8) . . ?
C61 N7 C69 106.0(8) . . ?
N7 C61 C62 113.4(9) . . ?
N7 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
N7 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 111.9(13) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 106.3(18) . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 115.9(8) . . ?
N7 C65 H65A 108.3 . . ?
C66 C65 H65A 108.3 . . ?
N7 C65 H65B 108.3 . . ?
C66 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C67 C66 C65 108.5(10) . . ?
C67 C66 H66A 110.0 . . ?
C65 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
C68 C67 C66 113.9(13) . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C70 115.0(9) . . ?
N7 C69 H69A 108.5 . . ?
C70 C69 H69A 108.5 . . ?
N7 C69 H69B 108.5 . . ?
C70 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C71 C70 C69 108.7(10) . . ?
C71 C70 H70A 110.0 . . ?
C69 C70 H70A 110.0 . . ?
C71 C70 H70B 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.3 . . ?
C72 C71 C70 112.5(12) . . ?
C72 C71 H71A 109.1 . . ?
C70 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C70 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73A C74A 123(2) . . ?
N7 C73A H73A 106.6 . . ?
C74A C73A H73A 106.6 . . ?
N7 C73A H73B 106.6 . . ?
C74A C73A H73B 106.6 . . ?
H73A C73A H73B 106.6 . . ?
C75A C74A C73A 113(3) . . ?
C75A C74A H74A 109.0 . . ?
C73A C74A H74A 109.0 . . ?
C75A C74A H74B 109.0 . . ?
C73A C74A H74B 109.0 . . ?
H74A C74A H74B 107.8 . . ?
C76A C75A C74A 114(3) . . ?
C76A C75A H75A 108.8 . . ?
C74A C75A H75A 108.8 . . ?
C76A C75A H75B 108.8 . . ?
C74A C75A H75B 108.8 . . ?
H75A C75A H75B 107.7 . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
N7 C73B C74B 113.6(15) . . ?
N7 C73B H73C 108.9 . . ?
C74B C73B H73C 108.9 . . ?
N7 C73B H73D 108.9 . . ?
C74B C73B H73D 108.9 . . ?
H73C C73B H73D 107.7 . . ?
C75B C74B C73B 115(2) . . ?
C75B C74B H74C 108.6 . . ?
C73B C74B H74C 108.6 . . ?
C75B C74B H74D 108.6 . . ?
C73B C74B H74D 108.6 . . ?
H74C C74B H74D 107.6 . . ?
C76B C75B C74B 120(3) . . ?
C76B C75B H75C 107.4 . . ?
C74B C75B H75C 107.4 . . ?
C76B C75B H75D 107.4 . . ?
C74B C75B H75D 107.4 . . ?
H75C C75B H75D 107.0 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C81 N8 C89B 109.4(12) . . ?
C81 N8 C89A 109.4(12) . . ?
C81 N8 C77B 103.1(13) . . ?
C89B N8 C77B 99.7(14) . . ?
C81 N8 C77A 115.4(11) . . ?
C89A N8 C77A 114.8(12) . . ?
C81 N8 C85A 107.0(9) . . ?
C89A N8 C85A 109.9(11) . . ?
C77A N8 C85A 99.5(12) . . ?
C81 N8 C85B 107.0(9) . . ?
C89B N8 C85B 109.9(11) . . ?
C77B N8 C85B 126.7(14) . . ?
C78A C77A N8 106.6(16) . . ?
C78A C77A H77A 110.4 . . ?
N8 C77A H77A 110.4 . . ?
C78A C77A H77B 110.4 . . ?
N8 C77A H77B 110.4 . . ?
H77A C77A H77B 108.6 . . ?
C77A C78A C79A 109.3(18) . . ?
C77A C78A H78A 109.8 . . ?
C79A C78A H78A 109.8 . . ?
C77A C78A H78B 109.8 . . ?
C79A C78A H78B 109.8 . . ?
H78A C78A H78B 108.3 . . ?
C80A C79A C78A 111.3(19) . . ?
C80A C79A H79A 109.4 . . ?
C78A C79A H79A 109.4 . . ?
C80A C79A H79B 109.4 . . ?
C78A C79A H79B 109.4 . . ?
H79A C79A H79B 108.0 . . ?
C79A C80A H80A 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C78B C77B N8 129(2) . . ?
C78B C77B H77C 105.1 . . ?
N8 C77B H77C 105.1 . . ?
C78B C77B H77D 105.1 . . ?
N8 C77B H77D 105.1 . . ?
H77C C77B H77D 105.9 . . ?
C77B C78B C79B 112(3) . . ?
C77B C78B H78C 109.3 . . ?
C79B C78B H78C 109.3 . . ?
C77B C78B H78D 109.3 . . ?
C79B C78B H78D 109.3 . . ?
H78C C78B H78D 107.9 . . ?
C80B C79B C78B 110(3) . . ?
C80B C79B H79C 109.6 . . ?
C78B C79B H79C 109.6 . . ?
C80B C79B H79D 109.6 . . ?
C78B C79B H79D 109.6 . . ?
H79C C79B H79D 108.1 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N8 C81 C82 116.3(9) . . ?
N8 C81 H81A 108.2 . . ?
C82 C81 H81A 108.2 . . ?
N8 C81 H81B 108.2 . . ?
C82 C81 H81B 108.2 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C81 110.9(10) . . ?
C83 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 112.6(10) . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C82 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86A C85A N8 130.4(13) . . ?
C86A C85A H85A 104.7 . . ?
N8 C85A H85A 104.7 . . ?
C86A C85A H85B 104.7 . . ?
N8 C85A H85B 104.7 . . ?
H85A C85A H85B 105.7 . . ?
C85A C86A C87A 119.3(16) . . ?
C85A C86A H86A 107.5 . . ?
C87A C86A H86A 107.5 . . ?
C85A C86A H86B 107.5 . . ?
C87A C86A H86B 107.5 . . ?
H86A C86A H86B 107.0 . . ?
C88A C87A C86A 117(3) . . ?
C88A C87A H87A 107.9 . . ?
C86A C87A H87A 107.9 . . ?
C88A C87A H87B 107.9 . . ?
C86A C87A H87B 107.9 . . ?
H87A C87A H87B 107.2 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C90A C89A N8 122.5(13) . . ?
C90A C89A H89A 106.7 . . ?
N8 C89A H89A 106.7 . . ?
C90A C89A H89B 106.7 . . ?
N8 C89A H89B 106.7 . . ?
H89A C89A H89B 106.6 . . ?
C89A C90A C91A 114.4(17) . . ?
C89A C90A H90A 108.7 . . ?
C91A C90A H90A 108.7 . . ?
C89A C90A H90B 108.7 . . ?
C91A C90A H90B 108.7 . . ?
H90A C90A H90B 107.6 . . ?
C90A C91A C92A 109(2) . . ?
C90A C91A H91A 109.9 . . ?
C92A C91A H91A 109.9 . . ?
C90A C91A H91B 109.9 . . ?
C92A C91A H91B 109.9 . . ?
H91A C91A H91B 108.3 . . ?
C91A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
H92A C92A H92B 109.5 . . ?
C91A C92A H92C 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C86B C85B N8 130.4(13) . . ?
C86B C85B H85C 104.7 . . ?
N8 C85B H85C 104.7 . . ?
C86B C85B H85D 104.7 . . ?
N8 C85B H85D 104.7 . . ?
H85C C85B H85D 105.7 . . ?
C85B C86B C87B 119.3(16) . . ?
C85B C86B H86C 107.5 . . ?
C87B C86B H86C 107.5 . . ?
C85B C86B H86D 107.5 . . ?
C87B C86B H86D 107.5 . . ?
H86C C86B H86D 107.0 . . ?
C86B C87B C88B 121(3) . . ?
C86B C87B H87C 107.2 . . ?
C88B C87B H87C 107.2 . . ?
C86B C87B H87D 107.2 . . ?
C88B C87B H87D 107.2 . . ?
H87C C87B H87D 106.8 . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C90B C89B N8 122.5(13) . . ?
C90B C89B H89C 106.7 . . ?
N8 C89B H89C 106.7 . . ?
C90B C89B H89D 106.7 . . ?
N8 C89B H89D 106.7 . . ?
H89C C89B H89D 106.6 . . ?
C89B C90B C91B 101.6(16) . . ?
C89B C90B H90C 111.4 . . ?
C91B C90B H90C 111.4 . . ?
C89B C90B H90D 111.4 . . ?
C91B C90B H90D 111.4 . . ?
H90C C90B H90D 109.3 . . ?
C92B C91B C90B 97(2) . . ?
C92B C91B H91C 112.3 . . ?
C90B C91B H91C 112.3 . . ?
C92B C91B H91D 112.3 . . ?
C90B C91B H91D 112.3 . . ?
H91C C91B H91D 109.9 . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 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
O1 Mo1 O3 Mo4 175.3(5) . . . . ?
O2 Mo1 O3 Mo4 -79.9(4) . . . . ?
O4 Mo1 O3 Mo4 72.7(4) . . . . ?
O5 Mo1 O3 Mo4 -1.6(9) . . . . ?
O6 Mo1 O3 Mo4 -3.5(3) . . . . ?
O10 Mo3 O4 Mo1 177.2(5) . . . . ?
O13 Mo3 O4 Mo1 -76.1(4) . . . . ?
O15 Mo3 O4 Mo1 17.4(9) . . . . ?
O11 Mo3 O4 Mo1 77.0(4) . . . . ?
O6 Mo3 O4 Mo1 1.6(4) . . . . ?
O7 Mo2 O5 Mo1 -177.8(5) . . . . ?
O12 Mo2 O5 Mo1 -71.8(5) . . . . ?
O16 Mo2 O5 Mo1 19.9(10) . . . . ?
O13 Mo2 O5 Mo1 81.5(5) . . . . ?
O6 Mo2 O5 Mo1 5.6(4) . . . . ?
O9 Mo4 O11 Mo3 179.6(4) . . . . ?
O18 Mo4 O11 Mo3 -75.0(4) . . . . ?
O3 Mo4 O11 Mo3 77.1(4) . . . . ?
O14 Mo4 O11 Mo3 10.7(8) . . . . ?
O6 Mo4 O11 Mo3 0.8(3) . . . . ?
O7 Mo2 O12 Mo5 178.9(4) . . . . ?
O5 Mo2 O12 Mo5 74.8(4) . . . . ?
O16 Mo2 O12 Mo5 -76.8(4) . . . . ?
O13 Mo2 O12 Mo5 -6.0(9) . . . . ?
O6 Mo2 O12 Mo5 -1.7(3) . . . . ?
O10 Mo3 O13 Mo2 177.3(5) . . . . ?
O4 Mo3 O13 Mo2 72.2(4) . . . . ?
O15 Mo3 O13 Mo2 -79.1(4) . . . . ?
O11 Mo3 O13 Mo2 -6.7(9) . . . . ?
O6 Mo3 O13 Mo2 -4.4(3) . . . . ?
O8 Mo5 O14 Mo4 -179.2(4) . . . . ?
O17 Mo5 O14 Mo4 -73.3(4) . . . . ?
O2 Mo5 O14 Mo4 78.1(4) . . . . ?
O12 Mo5 O14 Mo4 6.8(9) . . . . ?
O6 Mo5 O14 Mo4 2.1(3) . . . . ?
O8 Mo5 O17 Mo6 -177.7(5) . . . . ?
O14 Mo5 O17 Mo6 76.1(3) . . . . ?
O2 Mo5 O17 Mo6 -15.4(8) . . . . ?
O12 Mo5 O17 Mo6 -77.4(3) . . . . ?
O6 Mo5 O17 Mo6 -1.8(3) . . . . ?
O9 Mo4 O18 Mo6 176.9(4) . . . . ?
O11 Mo4 O18 Mo6 70.5(4) . . . . ?
O3 Mo4 O18 Mo6 -19.4(8) . . . . ?
O14 Mo4 O18 Mo6 -81.9(3) . . . . ?
O6 Mo4 O18 Mo6 -5.8(3) . . . . ?
O20 Mo7 O21 Mo9 -174.9(4) . . . . ?
O25 Mo7 O21 Mo9 -69.1(4) . . . . ?
O22 Mo7 O21 Mo9 17.6(8) . . . . ?
O26 Mo7 O21 Mo9 84.0(4) . . . . ?
O27 Mo7 O21 Mo9 7.6(3) . . . . ?
O23 Mo9 O24 Mo8 178.0(4) . . . . ?
O35 Mo9 O24 Mo8 71.4(4) . . . . ?
O21 Mo9 O24 Mo8 -80.4(4) . . . . ?
O32 Mo9 O24 Mo8 -11.5(8) . . . . ?
O27 Mo9 O24 Mo8 -4.5(3) . . . . ?
O20 Mo7 O25 Mo8 -175.7(4) . . . . ?
O21 Mo7 O25 Mo8 79.1(4) . . . . ?
O22 Mo7 O25 Mo8 -73.3(4) . . . . ?
O26 Mo7 O25 Mo8 -2.0(9) . . . . ?
O27 Mo7 O25 Mo8 3.1(3) . . . . ?
O31 Mo11 O26 Mo7 177.5(4) . . . . ?
O32 Mo11 O26 Mo7 70.7(4) . . . . ?
O34 Mo11 O26 Mo7 -22.5(8) . . . . ?
O29 Mo11 O26 Mo7 -82.3(4) . . . . ?
O27 Mo11 O26 Mo7 -6.2(3) . . . . ?
O30 Mo8 O28 Mo10 -178.5(4) . . . . ?
O36 Mo8 O28 Mo10 76.3(4) . . . . ?
O25 Mo8 O28 Mo10 -76.4(4) . . . . ?
O24 Mo8 O28 Mo10 -11.7(8) . . . . ?
O27 Mo8 O28 Mo10 -0.2(3) . . . . ?
O19 Mo10 O29 Mo11 -177.1(4) . . . . ?
O22 Mo10 O29 Mo11 -72.3(3) . . . . ?
O33 Mo10 O29 Mo11 78.7(4) . . . . ?
O28 Mo10 O29 Mo11 7.4(8) . . . . ?
O27 Mo10 O29 Mo11 4.1(3) . . . . ?
O31 Mo11 O32 Mo9 -179.5(3) . . . . ?
O26 Mo11 O32 Mo9 -74.9(3) . . . . ?
O34 Mo11 O32 Mo9 77.5(3) . . . . ?
O29 Mo11 O32 Mo9 7.6(7) . . . . ?
O27 Mo11 O32 Mo9 2.2(3) . . . . ?
N5 Mo12 O33 Mo10 173.2(4) . . . . ?
O34 Mo12 O33 Mo10 71.8(4) . . . . ?
O35 Mo12 O33 Mo10 -17.3(9) . . . . ?
O36 Mo12 O33 Mo10 -85.1(4) . . . . ?
O27 Mo12 O33 Mo10 -7.2(3) . . . . ?
O23 Mo9 O35 Mo12 177.8(4) . . . . ?
O24 Mo9 O35 Mo12 -75.8(3) . . . . ?
O21 Mo9 O35 Mo12 14.7(8) . . . . ?
O32 Mo9 O35 Mo12 77.0(3) . . . . ?
O27 Mo9 O35 Mo12 1.0(3) . . . . ?
O30 Mo8 O36 Mo12 -176.6(4) . . . . ?
O28 Mo8 O36 Mo12 -70.6(4) . . . . ?
O25 Mo8 O36 Mo12 19.5(9) . . . . ?
O24 Mo8 O36 Mo12 81.8(4) . . . . ?
O27 Mo8 O36 Mo12 6.5(3) . . . . ?
N1 C1 C2 C3 171.1(9) . . . . ?
C6 C1 C2 C3 -10.2(15) . . . . ?
C1 C2 C3 C4 3.4(16) . . . . ?
C2 C3 C4 C5 5.2(16) . . . . ?
C2 C3 C4 C7 -173.2(10) . . . . ?
C3 C4 C5 C6 -6.8(17) . . . . ?
C7 C4 C5 C6 171.6(11) . . . . ?
C2 C1 C6 C5 8.5(17) . . . . ?
N1 C1 C6 C5 -172.8(10) . . . . ?
C4 C5 C6 C1 0.1(18) . . . . ?
C14 C9 C10 C11 -3.6(15) . . . . ?
C8 C9 C10 C11 174.2(9) . . . . ?
C9 C10 C11 C12 0.4(15) . . . . ?
C10 C11 C12 C13 3.5(15) . . . . ?
C10 C11 C12 N2 -172.8(10) . . . . ?
N2 C12 C13 C14 172.1(9) . . . . ?
C11 C12 C13 C14 -4.2(15) . . . . ?
C12 C13 C14 C9 1.0(14) . . . . ?
C10 C9 C14 C13 2.9(14) . . . . ?
C8 C9 C14 C13 -174.9(9) . . . . ?
C27 N3 C15 C16 52.0(13) . . . . ?
C19 N3 C15 C16 172.8(9) . . . . ?
C23A N3 C15 C16 -67.3(12) . . . . ?
C23B N3 C15 C16 -67.3(12) . . . . ?
N3 C15 C16 C17 176.4(8) . . . . ?
C15 C16 C17 C18 177.7(10) . . . . ?
C15 N3 C19 C20 60.3(12) . . . . ?
C27 N3 C19 C20 -178.8(10) . . . . ?
C23A N3 C19 C20 -58.5(12) . . . . ?
C23B N3 C19 C20 -58.5(12) . . . . ?
N3 C19 C20 C21 179.9(10) . . . . ?
C19 C20 C21 C22 177.5(12) . . . . ?
C15 N3 C23A C24A -171.8(11) . . . . ?
C27 N3 C23A C24A 68.9(13) . . . . ?
C19 N3 C23A C24A -51.2(13) . . . . ?
N3 C23A C24A C25A 174.5(16) . . . . ?
C23A C24A C25A C26A -164.7(19) . . . . ?
C15 N3 C23B C24B -171.8(11) . . . . ?
C27 N3 C23B C24B 68.9(13) . . . . ?
C19 N3 C23B C24B -51.2(13) . . . . ?
N3 C23B C24B C25B -151.6(16) . . . . ?
C23B C24B C25B C26B -66(2) . . . . ?
C15 N3 C27 C28 57.0(13) . . . . ?
C19 N3 C27 C28 -64.5(12) . . . . ?
C23A N3 C27 C28 175.2(9) . . . . ?
C23B N3 C27 C28 175.2(9) . . . . ?
N3 C27 C28 C29 176.6(10) . . . . ?
C27 C28 C29 C30 178.9(11) . . . . ?
C39A N4 C31A C32A -58(7) . . . . ?
C35A N4 C31A C32A 64(6) . . . . ?
C43A N4 C31A C32A -175(5) . . . . ?
N4 C31A C32A C33A 176(4) . . . . ?
C31A C32A C33A C34A 172(5) . . . . ?
C31A N4 C35A C36A 56(4) . . . . ?
C39A N4 C35A C36A -170(3) . . . . ?
C43A N4 C35A C36A -62(3) . . . . ?
N4 C35A C36A C37A 176(3) . . . . ?
C35A C36A C37A C38A 166(3) . . . . ?
C31A N4 C39A C40A -68(5) . . . . ?
C35A N4 C39A C40A 162(3) . . . . ?
C43A N4 C39A C40A 49(3) . . . . ?
N4 C39A C40A C41A 170(3) . . . . ?
C39A C40A C41A C42A -66(5) . . . . ?
C31A N4 C43A C44A -166(4) . . . . ?
C39A N4 C43A C44A 65(2) . . . . ?
C35A N4 C43A C44A -40(2) . . . . ?
N4 C43A C44A C45A 171.1(18) . . . . ?
C43A C44A C45A C46A 176(2) . . . . ?
C39B N4 C31B C32B -63(7) . . . . ?
C35B N4 C31B C32B 53(7) . . . . ?
C43B N4 C31B C32B 168(5) . . . . ?
N4 C31B C32B C33B -163(5) . . . . ?
C31B C32B C33B C34B 180(5) . . . . ?
C39B N4 C35B C36B 154(4) . . . . ?
C31B N4 C35B C36B 47(5) . . . . ?
C43B N4 C35B C36B -68(4) . . . . ?
N4 C35B C36B C37B 172(3) . . . . ?
C35B C36B C37B C38B -66(4) . . . . ?
C31B N4 C39B C40B -60(4) . . . . ?
C35B N4 C39B C40B -168(3) . . . . ?
C43B N4 C39B C40B 60(4) . . . . ?
N4 C39B C40B C41B 174(3) . . . . ?
C39B C40B C41B C42B -79(4) . . . . ?
C39B N4 C43B C44B 37(3) . . . . ?
C31B N4 C43B C44B 153(3) . . . . ?
C35B N4 C43B C44B -96(2) . . . . ?
N4 C43B C44B C45B 173(2) . . . . ?
C43B C44B C45B C46B -69(3) . . . . ?
N5 C47 C48 C49 -170.2(9) . . . . ?
C52 C47 C48 C49 6.5(14) . . . . ?
C47 C48 C49 C50 -0.3(15) . . . . ?
C48 C49 C50 C51 -6.1(15) . . . . ?
C48 C49 C50 C53 172.9(9) . . . . ?
C49 C50 C51 C52 6.2(16) . . . . ?
C53 C50 C51 C52 -172.8(10) . . . . ?
C50 C51 C52 C47 0.0(16) . . . . ?
N5 C47 C52 C51 170.5(9) . . . . ?
C48 C47 C52 C51 -6.3(15) . . . . ?
C60 C55 C56 C57 3.0(14) . . . . ?
C54 C55 C56 C57 -175.2(9) . . . . ?
C55 C56 C57 C58 -0.5(14) . . . . ?
C56 C57 C58 N6 173.1(9) . . . . ?
C56 C57 C58 C59 -3.7(14) . . . . ?
N6 C58 C59 C60 -171.5(9) . . . . ?
C57 C58 C59 C60 5.3(14) . . . . ?
C56 C55 C60 C59 -1.4(14) . . . . ?
C54 C55 C60 C59 176.8(9) . . . . ?
C58 C59 C60 C55 -2.8(14) . . . . ?
C73B N7 C61 C62 -48(2) . . . . ?
C73A N7 C61 C62 -56(2) . . . . ?
C65 N7 C61 C62 67.5(16) . . . . ?
C69 N7 C61 C62 -172.3(13) . . . . ?
N7 C61 C62 C63 -176.4(15) . . . . ?
C61 C62 C63 C64 77(2) . . . . ?
C73B N7 C65 C66 177.7(16) . . . . ?
C73A N7 C65 C66 -175.5(14) . . . . ?
C61 N7 C65 C66 59.0(13) . . . . ?
C69 N7 C65 C66 -59.0(13) . . . . ?
N7 C65 C66 C67 176.3(12) . . . . ?
C65 C66 C67 C68 -171.6(14) . . . . ?
C73B N7 C69 C70 67.1(15) . . . . ?
C73A N7 C69 C70 68.0(18) . . . . ?
C65 N7 C69 C70 -50.2(11) . . . . ?
C61 N7 C69 C70 -172.2(11) . . . . ?
N7 C69 C70 C71 -168.8(9) . . . . ?
C69 C70 C71 C72 77.8(14) . . . . ?
C65 N7 C73A C74A 177(2) . . . . ?
C61 N7 C73A C74A -57(3) . . . . ?
C69 N7 C73A C74A 59(3) . . . . ?
N7 C73A C74A C75A -162(2) . . . . ?
C73A C74A C75A C76A -175(3) . . . . ?
C65 N7 C73B C74B -177(2) . . . . ?
C61 N7 C73B C74B -56(3) . . . . ?
C69 N7 C73B C74B 63(2) . . . . ?
N7 C73B C74B C75B -172(2) . . . . ?
C73B C74B C75B C76B 179(3) . . . . ?
C81 N8 C77A C78A -61.4(19) . . . . ?
C89A N8 C77A C78A 67.3(19) . . . . ?
C85A N8 C77A C78A -175.5(14) . . . . ?
N8 C77A C78A C79A -177.2(15) . . . . ?
C77A C78A C79A C80A -175.7(18) . . . . ?
C81 N8 C77B C78B -50(3) . . . . ?
C89B N8 C77B C78B 63(3) . . . . ?
C85B N8 C77B C78B -173(2) . . . . ?
N8 C77B C78B C79B 173(3) . . . . ?
C77B C78B C79B C80B -176(3) . . . . ?
C89B N8 C81 C82 -170.5(11) . . . . ?
C89A N8 C81 C82 -170.5(11) . . . . ?
C77B N8 C81 C82 -65.1(16) . . . . ?
C77A N8 C81 C82 -39.3(17) . . . . ?
C85A N8 C81 C82 70.4(12) . . . . ?
C85B N8 C81 C82 70.4(12) . . . . ?
N8 C81 C82 C83 -177.8(10) . . . . ?
C81 C82 C83 C84 -177.0(11) . . . . ?
C81 N8 C85A C86A 180.0(16) . . . . ?
C89A N8 C85A C86A 61(2) . . . . ?
C77A N8 C85A C86A -59.6(19) . . . . ?
N8 C85A C86A C87A -178.5(16) . . . . ?
C85A C86A C87A C88A 40(4) . . . . ?
C81 N8 C89A C90A -76(2) . . . . ?
C77A N8 C89A C90A 152.0(19) . . . . ?
C85A N8 C89A C90A 41(2) . . . . ?
N8 C89A C90A C91A 157.9(18) . . . . ?
C89A C90A C91A C92A 74(3) . . . . ?
C81 N8 C85B C86B 180.0(16) . . . . ?
C89B N8 C85B C86B 61(2) . . . . ?
C77B N8 C85B C86B -58(2) . . . . ?
N8 C85B C86B C87B -178.5(16) . . . . ?
C85B C86B C87B C88B -172(2) . . . . ?
C81 N8 C89B C90B -76(2) . . . . ?
C77B N8 C89B C90B 176(2) . . . . ?
C85B N8 C89B C90B 41(2) . . . . ?
N8 C89B C90B C91B -168(2) . . . . ?
C89B C90B C91B C92B -177(2) . . . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.129

