#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1571768
loop_
_publ_author_name
'Gueye, Papa Aly'
'Yaffa, Lamine'
'Seye, Dame'
'Ndoye, Daouda'
'Traoré, Bocar'
'Sidibé, Mamadou'
'Diop, Cheikh Abdoul Khadir'
'Shova, Sergiu'
_publ_section_title
;
 Octakis(dibutylammonium) decamolybdate(VI)
;
_journal_coeditor_code           WM4210
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240463
_journal_paper_doi               10.1107/S2414314624004632
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C8 H20 N)8 [Mo10 O34]'
_chemical_formula_moiety         '8(C8 H20 N +), Mo10 O34 8-'
_chemical_formula_sum            'C64 H160 Mo10 N8 O34'
_chemical_formula_weight         2545.39
_chemical_name_systematic
;
Octakis(dibutylammonium) decamolybdate(VI)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0785(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.21628(18)
_cell_length_b                   20.7477(2)
_cell_length_c                   18.2210(2)
_cell_measurement_reflns_used    25536
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      76.6870
_cell_measurement_theta_min      3.2990
_cell_volume                     5047.74(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42024
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.310
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       needle
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0685P)²+16.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8753
_reflns_number_total             9853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4210.cif
_cod_data_source_block           I
_cod_original_cell_volume        5047.74(12)
_cod_database_code               1571768
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.46738(3) 0.39489(2) 0.35188(2) 0.02715(10) Uani d 1 . .
Mo Mo2 0.39496(3) 0.38023(2) 0.50285(2) 0.02920(10) Uani d 1 . .
Mo Mo3 0.60253(3) 0.46487(2) 0.57062(2) 0.02504(10) Uani d 1 . .
Mo Mo4 0.50325(3) 0.45478(2) 0.70777(2) 0.02984(10) Uani d 1 . .
Mo Mo5 0.60971(3) 0.54579(2) 0.89668(2) 0.03279(11) Uani d 1 . .
O O1 0.3980(3) 0.37372(16) 0.25734(19) 0.0367(8) Uani d 1 . .
O O2 0.5564(3) 0.45633(15) 0.33548(19) 0.0323(7) Uani d 1 . .
O O3 0.5479(3) 0.33261(16) 0.3883(2) 0.0358(7) Uani d 1 . .
O O4 0.5043(2) 0.43977(14) 0.47119(17) 0.0248(6) Uani d 1 . .
O O5 0.3602(3) 0.37118(15) 0.39495(18) 0.0298(7) Uani d 1 . .
O O6 0.2865(3) 0.37049(17) 0.5231(2) 0.0386(8) Uani d 1 . .
O O7 0.4603(3) 0.30910(16) 0.53384(19) 0.0343(7) Uani d 1 . .
O O8 0.4764(2) 0.43107(15) 0.59639(18) 0.0284(6) Uani d 1 . .
O O9 0.6765(3) 0.39936(16) 0.60011(19) 0.0345(7) Uani d 1 . .
O O10 0.6746(2) 0.51676(16) 0.53399(19) 0.0305(7) Uani d 1 . .
O O11 0.6152(2) 0.50842(14) 0.66534(18) 0.0284(6) Uani d 1 . .
O O12 0.3977(3) 0.41825(18) 0.7121(2) 0.0425(9) Uani d 1 . .
O O13 0.5989(3) 0.39987(17) 0.7488(2) 0.0419(8) Uani d 1 . .
O O14 0.5422(4) 0.50320(18) 0.8079(2) 0.0483(10) Uani d 1 . .
O O15 0.5518(3) 0.61967(17) 0.9041(2) 0.0406(8) Uani d 1 . .
O O16 0.7336(3) 0.5584(2) 0.9045(2) 0.0486(9) Uani d 1 . .
O O17 0.6081(3) 0.49797(18) 0.9747(2) 0.0473(9) Uani d 1 . .
N N1 1.2542(4) 0.5261(3) 0.5803(3) 0.0528(13) Uani d 1 . .
H H1A 1.317838 0.533197 0.613310 0.063 Uiso calc 1 . .
H H1B 1.257981 0.498154 0.542852 0.063 Uiso calc 1 . .
C C1 1.0075(8) 0.6326(6) 0.3483(6) 0.103(4) Uani d 1 . .
H H1C 1.003411 0.670808 0.315617 0.155 Uiso calc 1 . .
H H1D 0.944901 0.627889 0.358998 0.155 Uiso calc 1 . .
H H1E 1.018427 0.594290 0.320836 0.155 Uiso calc 1 . .
C C2 1.0942(7) 0.6403(5) 0.4248(5) 0.087(3) Uani d 1 . .
H H2A 1.152069 0.659291 0.414106 0.104 Uiso calc 1 . .
H H2B 1.074403 0.670627 0.458930 0.104 Uiso calc 1 . .
C C3 1.1249(5) 0.5784(4) 0.4665(4) 0.068(2) Uani d 1 . .
H H3C 1.143849 0.547696 0.432336 0.081 Uiso calc 1 . .
H H3D 1.067847 0.559794 0.478613 0.081 Uiso calc 1 . .
C C4 1.2132(5) 0.5878(4) 0.5420(4) 0.0581(16) Uani d 1 . .
H H4C 1.266756 0.611691 0.530394 0.070 Uiso calc 1 . .
H H4D 1.191445 0.614235 0.578467 0.070 Uiso calc 1 . .
C C5 1.1975(5) 0.4946(4) 0.6249(4) 0.0613(17) Uani d 1 . .
H H5A 1.217167 0.448646 0.633571 0.074 Uiso calc 1 . .
H H5B 1.124920 0.496506 0.594592 0.074 Uiso calc 1 . .
C C6 1.2188(7) 0.5285(5) 0.7041(5) 0.078(2) Uani d 1 . .
H H6A 1.292066 0.533544 0.729856 0.093 Uiso calc 1 . .
H H6B 1.188595 0.572041 0.695217 0.093 Uiso calc 1 . .
C C7 1.1781(8) 0.4919(6) 0.7566(6) 0.097(3) Uani d 1 . .
H H7A 1.204890 0.447427 0.763302 0.116 Uiso calc 1 . .
H H7B 1.104202 0.489454 0.733008 0.116 Uiso calc 1 . .
C C8 1.2075(11) 0.5256(7) 0.8371(6) 0.132(5) Uani d 1 . .
H H8A 1.164148 0.563035 0.833396 0.197 Uiso calc 1 . .
H H8B 1.277455 0.539697 0.853090 0.197 Uiso calc 1 . .
H H8C 1.199623 0.495291 0.875880 0.197 Uiso calc 1 . .
N N2 0.5610(4) 0.7400(2) 0.8400(3) 0.0435(11) Uani d 1 . .
H H2C 0.558726 0.697106 0.849875 0.052 Uiso calc 1 . .
H H2D 0.551162 0.761770 0.880137 0.052 Uiso calc 1 . .
C C9 0.9281(8) 0.7162(6) 0.9733(10) 0.136(5) Uani d 1 . .
H H9A 0.925536 0.730830 1.023715 0.204 Uiso calc 1 . .
H H9B 0.993739 0.726632 0.969919 0.204 Uiso calc 1 . .
H H9C 0.917704 0.669441 0.968751 0.204 Uiso calc 1 . .
C C10 0.8498(7) 0.7484(4) 0.9101(6) 0.083(3) Uani d 1 . .
H H10A 0.856978 0.736603 0.859627 0.099 Uiso calc 1 . .
H H10B 0.858736 0.795591 0.916640 0.099 Uiso calc 1 . .
C C11 0.7436(5) 0.7304(3) 0.9077(4) 0.0569(16) Uani d 1 . .
H H11A 0.737917 0.682872 0.908117 0.068 Uiso calc 1 . .
H H11B 0.733897 0.747021 0.955539 0.068 Uiso calc 1 . .
C C12 0.6631(5) 0.7559(3) 0.8388(4) 0.0496(14) Uani d 1 . .
H H12A 0.670511 0.737780 0.790857 0.059 Uiso calc 1 . .
H H12B 0.669932 0.803313 0.837023 0.059 Uiso calc 1 . .
C C13 0.4791(5) 0.7553(3) 0.7679(3) 0.0521(15) Uani d 1 . .
H H13A 0.487501 0.730037 0.724489 0.063 Uiso calc 1 . .
H H13B 0.482772 0.801585 0.755759 0.063 Uiso calc 1 . .
C C14 0.3794(6) 0.7416(4) 0.7727(5) 0.071(2) Uani d 1 . .
H H14A 0.369298 0.768421 0.814244 0.085 Uiso calc 1 . .
H H14B 0.376330 0.695772 0.786885 0.085 Uiso calc 1 . .
C C15 0.2959(6) 0.7553(4) 0.6953(6) 0.085(3) Uani d 1 . .
H H15A 0.301443 0.800569 0.680112 0.102 Uiso calc 1 . .
H H15B 0.305073 0.727183 0.654378 0.102 Uiso calc 1 . .
C C16 0.1939(9) 0.7446(7) 0.6986(9) 0.138(5) Uani d 1 . .
H H16A 0.187367 0.767691 0.743506 0.207 Uiso calc 1 . .
H H16B 0.183356 0.698427 0.703895 0.207 Uiso calc 1 . .
H H16C 0.143702 0.760723 0.650403 0.207 Uiso calc 1 . .
N N3 0.5165(4) 0.3786(2) 0.9706(3) 0.0484(12) Uani d 1 . .
H H3A 0.498144 0.376434 1.013761 0.058 Uiso calc 1 . .
H H3B 0.548926 0.416775 0.972730 0.058 Uiso calc 1 . .
C C18 0.2616(9) 0.3213(6) 0.8363(6) 0.105(3) Uani d 1 . .
H H18A 0.261341 0.352706 0.795295 0.126 Uiso calc 0.333(15) A 1
H H18B 0.244014 0.278560 0.811063 0.126 Uiso calc 0.333(15) A 1
H H18C 0.227094 0.359599 0.847226 0.126 Uiso calc 0.667(15) A 2
H H18D 0.267273 0.327310 0.784033 0.126 Uiso calc 0.667(15) A 2
C C19 0.3625(8) 0.3181(4) 0.8945(6) 0.091(3) Uani d 1 . .
H H19A 0.398549 0.281599 0.881310 0.110 Uiso calc 1 . .
H H19B 0.356831 0.309039 0.946131 0.110 Uiso calc 1 . .
C C20 0.4248(7) 0.3793(4) 0.9009(4) 0.0668(19) Uani d 1 . .
H H20A 0.443553 0.383491 0.853603 0.080 Uiso calc 1 . .
H H20B 0.383793 0.417232 0.903352 0.080 Uiso calc 1 . .
C C21 0.5880(6) 0.3257(4) 0.9748(6) 0.080(2) Uani d 1 . .
H H21A 0.558598 0.284238 0.983043 0.096 Uiso calc 1 . .
H H21B 0.600695 0.322988 0.924752 0.096 Uiso calc 1 . .
C C22 0.6830(8) 0.3368(6) 1.0391(7) 0.102(3) Uani d 1 . .
H H22A 0.668767 0.339739 1.088525 0.123 Uiso calc 1 . .
H H22B 0.710307 0.378925 1.030655 0.123 Uiso calc 1 . .
C C23 0.7605(11) 0.2871(8) 1.0484(10) 0.156(6) Uani d 1 . .
H H23A 0.775827 0.284082 0.999411 0.187 Uiso calc 1 . .
H H23B 0.734182 0.244800 1.057416 0.187 Uiso calc 1 . .
C C24 0.8592(12) 0.3022(9) 1.1178(9) 0.163(7) Uani d 1 . .
H H24A 0.891581 0.340187 1.105114 0.245 Uiso calc 1 . .
H H24B 0.904591 0.265168 1.126657 0.245 Uiso calc 1 . .
H H24C 0.843257 0.310613 1.165148 0.245 Uiso calc 1 . .
C C17X 0.189(2) 0.3390(16) 0.868(2) 0.106(5) Uani d 0.333(15) A 1
H H17A 0.124953 0.344533 0.825605 0.159 Uiso calc 0.333(15) A 1
H H17B 0.208992 0.379747 0.896216 0.159 Uiso calc 0.333(15) A 1
H H17C 0.183507 0.305427 0.903659 0.159 Uiso calc 0.333(15) A 1
C C17 0.2031(13) 0.2674(8) 0.8340(12) 0.106(5) Uani d 0.667(15) A 2
H H17D 0.234106 0.229559 0.819533 0.159 Uiso calc 0.667(15) A 2
H H17E 0.136177 0.273997 0.795289 0.159 Uiso calc 0.667(15) A 2
H H17F 0.197592 0.260561 0.885594 0.159 Uiso calc 0.667(15) A 2
N N4 0.7926(4) 0.5318(3) 0.7782(3) 0.0639(17) Uani d 1 . .
H H4A 0.733073 0.530722 0.737974 0.077 Uiso calc 1 . .
H H4B 0.779178 0.542145 0.822093 0.077 Uiso calc 1 . .
C C25 0.9612(7) 0.6165(5) 0.5961(6) 0.088(3) Uani d 1 . .
H H25A 0.897792 0.615423 0.552036 0.132 Uiso calc 1 . .
H H25B 0.997253 0.575933 0.598168 0.132 Uiso calc 1 . .
H H25C 1.002122 0.652488 0.589347 0.132 Uiso calc 1 . .
C C26 0.9400(8) 0.6254(5) 0.6717(7) 0.097(3) Uani d 1 . .
H H26A 1.004535 0.628966 0.715395 0.116 Uiso calc 1 . .
H H26B 0.903308 0.666367 0.668837 0.116 Uiso calc 1 . .
C C27 0.8807(5) 0.5722(4) 0.6890(4) 0.0587(17) Uani d 1 . .
H H27A 0.919594 0.531675 0.695964 0.070 Uiso calc 1 . .
H H27B 0.818304 0.566349 0.643671 0.070 Uiso calc 1 . .
C C28 0.8530(6) 0.5842(5) 0.7627(5) 0.076(2) Uani d 1 . .
H H28A 0.915332 0.588959 0.808361 0.091 Uiso calc 1 . .
H H28B 0.815198 0.625050 0.756318 0.091 Uiso calc 1 . .
C C29 0.8358(6) 0.4650(5) 0.7886(5) 0.084(3) Uani d 1 . .
H H29C 0.851243 0.451059 0.742069 0.100 Uiso calc 0.354(12) B 2
H H29D 0.789472 0.433582 0.798999 0.100 Uiso calc 0.354(12) B 2
H H29A 0.787341 0.437231 0.801932 0.100 Uiso calc 0.646(12) B 1
H H29B 0.834884 0.450959 0.736475 0.100 Uiso calc 0.646(12) B 1
C C30 0.9371(9) 0.4479(14) 0.8450(7) 0.116(9) Uani d 0.646(12) B 1
H H30A 0.951345 0.402023 0.838008 0.140 Uiso calc 0.646(12) B 1
H H30B 0.988524 0.474333 0.833678 0.140 Uiso calc 0.646(12) B 1
C C31 0.9435(14) 0.4588(10) 0.9272(9) 0.118(4) Uani d 0.646(12) B 1
H H31A 0.928863 0.504727 0.933306 0.142 Uiso calc 0.646(12) B 1
H H31B 1.013140 0.450351 0.961847 0.142 Uiso calc 0.646(12) B 1
C C32 0.8742(14) 0.4181(10) 0.9538(11) 0.118(4) Uani d 0.646(12) B 1
H H32A 0.811153 0.411778 0.910258 0.178 Uiso calc 0.646(12) B 1
H H32B 0.860589 0.439740 0.996901 0.178 Uiso calc 0.646(12) B 1
H H32C 0.905380 0.376152 0.971561 0.178 Uiso calc 0.646(12) B 1
C C30X 0.930(2) 0.4727(16) 0.8584(18) 0.116(9) Uani d 0.354(12) B 2
H H30C 0.914077 0.496308 0.900096 0.140 Uiso calc 0.354(12) B 2
H H30D 0.979275 0.498075 0.843703 0.140 Uiso calc 0.354(12) B 2
C C31X 0.973(2) 0.4078(16) 0.888(2) 0.118(4) Uani d 0.354(12) B 2
H H31C 1.040851 0.413603 0.926996 0.142 Uiso calc 0.354(12) B 2
H H31D 0.978545 0.382011 0.844473 0.142 Uiso calc 0.354(12) B 2
C C32X 0.910(2) 0.3715(18) 0.926(2) 0.118(4) Uani d 0.354(12) B 2
H H32D 0.846812 0.358446 0.886039 0.178 Uiso calc 0.354(12) B 2
H H32E 0.895563 0.399259 0.964503 0.178 Uiso calc 0.354(12) B 2
H H32F 0.946241 0.333117 0.952337 0.178 Uiso calc 0.354(12) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O2 . . 101.45(16) ?
O1 Mo1 O4 . . 158.94(15) ?
O1 Mo1 O5 . . 94.45(16) ?
O1 Mo1 O11 . 3_666 89.75(14) ?
O2 Mo1 O4 . . 85.83(12) ?
O2 Mo1 O5 . . 150.37(13) ?
O2 Mo1 O11 . 3_666 74.19(13) ?
O3 Mo1 O1 . . 105.88(17) ?
O3 Mo1 O2 . . 100.13(16) ?
O3 Mo1 O4 . . 92.02(14) ?
O3 Mo1 O5 . . 99.31(15) ?
O3 Mo1 O11 . 3_666 164.24(14) ?
O4 Mo1 O11 . 3_666 73.09(11) ?
O5 Mo1 O4 . . 71.33(12) ?
O5 Mo1 O11 . 3_666 81.10(12) ?
O4 Mo2 O10 . 3_666 71.49(11) ?
O5 Mo2 O4 . . 74.75(12) ?
O5 Mo2 O8 . . 144.85(13) ?
O5 Mo2 O10 . 3_666 81.80(12) ?
O6 Mo2 O4 . . 152.33(15) ?
O6 Mo2 O5 . . 106.39(17) ?
O6 Mo2 O7 . . 104.51(17) ?
O6 Mo2 O8 . . 100.31(15) ?
O6 Mo2 O10 . 3_666 81.24(15) ?
O7 Mo2 O4 . . 102.40(14) ?
O7 Mo2 O5 . . 100.16(15) ?
O7 Mo2 O8 . . 94.73(15) ?
O7 Mo2 O10 . 3_666 172.96(14) ?
O8 Mo2 O4 . . 71.01(12) ?
O8 Mo2 O10 . 3_666 80.09(12) ?
O4 Mo3 O4 . 3_666 75.88(12) ?
O4 Mo3 O8 . . 74.10(12) ?
O8 Mo3 O4 . 3_666 81.68(11) ?
O9 Mo3 O4 . 3_666 179.57(15) ?
O9 Mo3 O4 . . 104.54(15) ?
O9 Mo3 O8 . . 98.32(15) ?
O9 Mo3 O10 . . 103.39(16) ?
O9 Mo3 O11 . . 103.82(15) ?
O10 Mo3 O4 . . 97.80(14) ?
O10 Mo3 O4 . 3_666 76.62(12) ?
O10 Mo3 O8 . . 158.14(14) ?
O10 Mo3 O11 . . 99.60(14) ?
O11 Mo3 O4 . 3_666 75.77(12) ?
O11 Mo3 O4 . . 142.06(14) ?
O11 Mo3 O8 . . 77.31(13) ?
O2 Mo4 O11 3_666 . 71.28(12) ?
O8 Mo4 O2 . 3_666 85.53(13) ?
O8 Mo4 O11 . . 71.79(12) ?
O12 Mo4 O2 . 3_666 99.29(17) ?
O12 Mo4 O8 . . 94.19(15) ?
O12 Mo4 O11 . . 163.32(15) ?
O12 Mo4 O13 . . 105.07(19) ?
O12 Mo4 O14 . . 98.93(17) ?
O13 Mo4 O2 . 3_666 155.20(16) ?
O13 Mo4 O8 . . 97.15(15) ?
O13 Mo4 O11 . . 86.08(15) ?
O13 Mo4 O14 . . 90.34(18) ?
O14 Mo4 O2 . 3_666 81.24(15) ?
O14 Mo4 O8 . . 162.67(14) ?
O14 Mo4 O11 . . 93.27(14) ?
O15 Mo5 O14 . . 112.07(19) ?
O16 Mo5 O14 . . 111.0(2) ?
O16 Mo5 O15 . . 110.43(19) ?
O16 Mo5 O17 . . 108.5(2) ?
O17 Mo5 O14 . . 107.55(18) ?
O17 Mo5 O15 . . 107.13(18) ?
Mo1 O2 Mo4 . 3_666 116.86(17) ?
Mo1 O4 Mo3 . 3_666 96.86(11) ?
Mo2 O4 Mo1 . . 93.97(11) ?
Mo2 O4 Mo3 . 3_666 96.67(11) ?
Mo3 O4 Mo1 . . 149.92(16) ?
Mo3 O4 Mo2 . . 104.56(12) ?
Mo3 O4 Mo3 . 3_666 104.12(12) ?
Mo2 O5 Mo1 . . 115.25(16) ?
Mo2 O8 Mo3 . . 105.76(13) ?
Mo4 O8 Mo2 . . 148.17(17) ?
Mo4 O8 Mo3 . . 105.24(14) ?
Mo3 O10 Mo2 . 3_666 114.80(15) ?
Mo3 O11 Mo1 . 3_666 114.04(14) ?
Mo3 O11 Mo4 . . 102.46(13) ?
Mo4 O11 Mo1 . 3_666 95.11(12) ?
Mo5 O14 Mo4 . . 165.0(3) ?
H1A N1 H1B . . 107.4 ?
C4 N1 H1A . . 108.2 ?
C4 N1 H1B . . 108.2 ?
C4 N1 C5 . . 116.2(5) ?
C5 N1 H1A . . 108.2 ?
C5 N1 H1B . . 108.2 ?
H1C C1 H1D . . 109.5 ?
H1C C1 H1E . . 109.5 ?
H1D C1 H1E . . 109.5 ?
C2 C1 H1C . . 109.5 ?
C2 C1 H1D . . 109.5 ?
C2 C1 H1E . . 109.5 ?
C1 C2 H2A . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.8 ?
C3 C2 C1 . . 112.5(9) ?
C3 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C2 C3 H3C . . 109.4 ?
C2 C3 H3D . . 109.4 ?
C2 C3 C4 . . 111.0(7) ?
H3C C3 H3D . . 108.0 ?
C4 C3 H3C . . 109.4 ?
C4 C3 H3D . . 109.4 ?
N1 C4 C3 . . 112.6(6) ?
N1 C4 H4C . . 109.1 ?
N1 C4 H4D . . 109.1 ?
C3 C4 H4C . . 109.1 ?
C3 C4 H4D . . 109.1 ?
H4C C4 H4D . . 107.8 ?
N1 C5 H5A . . 109.6 ?
N1 C5 H5B . . 109.6 ?
N1 C5 C6 . . 110.1(6) ?
H5A C5 H5B . . 108.1 ?
C6 C5 H5A . . 109.6 ?
C6 C5 H5B . . 109.6 ?
C5 C6 H6A . . 109.2 ?
C5 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C7 C6 C5 . . 112.1(8) ?
C7 C6 H6A . . 109.2 ?
C7 C6 H6B . . 109.2 ?
C6 C7 H7A . . 109.7 ?
C6 C7 H7B . . 109.7 ?
C6 C7 C8 . . 110.0(11) ?
H7A C7 H7B . . 108.2 ?
C8 C7 H7A . . 109.7 ?
C8 C7 H7B . . 109.7 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
H2C N2 H2D . . 107.6 ?
C12 N2 H2C . . 108.6 ?
C12 N2 H2D . . 108.6 ?
C13 N2 H2C . . 108.6 ?
C13 N2 H2D . . 108.6 ?
C13 N2 C12 . . 114.6(5) ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
C9 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C9 C10 C11 . . 112.7(8) ?
H10A C10 H10B . . 107.8 ?
C11 C10 H10A . . 109.0 ?
C11 C10 H10B . . 109.0 ?
C10 C11 H11A . . 108.8 ?
C10 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C12 C11 C10 . . 113.8(6) ?
C12 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
N2 C12 H12A . . 109.1 ?
N2 C12 H12B . . 109.1 ?
C11 C12 N2 . . 112.4(5) ?
C11 C12 H12A . . 109.1 ?
C11 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
N2 C13 H13A . . 109.0 ?
N2 C13 H13B . . 109.0 ?
N2 C13 C14 . . 112.9(6) ?
H13A C13 H13B . . 107.8 ?
C14 C13 H13A . . 109.0 ?
C14 C13 H13B . . 109.0 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
C13 C14 C15 . . 111.6(7) ?
H14A C14 H14B . . 108.0 ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C14 C15 H15A . . 108.9 ?
C14 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.7 ?
C16 C15 C14 . . 113.3(10) ?
C16 C15 H15A . . 108.9 ?
C16 C15 H15B . . 108.9 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
H3A N3 H3B . . 107.4 ?
C20 N3 H3A . . 108.3 ?
C20 N3 H3B . . 108.3 ?
C20 N3 C21 . . 116.0(6) ?
C21 N3 H3A . . 108.3 ?
C21 N3 H3B . . 108.3 ?
H18A C18 H18B . . 107.8 ?
H18C C18 H18D . . 107.6 ?
C19 C18 H18A . . 109.0 ?
C19 C18 H18B . . 109.0 ?
C19 C18 H18C . . 108.6 ?
C19 C18 H18D . . 108.6 ?
C17X C18 H18A . . 109.0 ?
C17X C18 H18B . . 109.0 ?
C17X C18 C19 . . 113.1(19) ?
C17 C18 H18C . . 108.6 ?
C17 C18 H18D . . 108.6 ?
C17 C18 C19 . . 114.5(12) ?
C18 C19 H19A . . 108.6 ?
C18 C19 H19B . . 108.6 ?
C18 C19 C20 . . 114.7(9) ?
H19A C19 H19B . . 107.6 ?
C20 C19 H19A . . 108.6 ?
C20 C19 H19B . . 108.6 ?
N3 C20 C19 . . 112.1(6) ?
N3 C20 H20A . . 109.2 ?
N3 C20 H20B . . 109.2 ?
C19 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
N3 C21 H21A . . 109.5 ?
N3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.1 ?
C22 C21 N3 . . 110.5(8) ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
C21 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C21 C22 C23 . . 115.3(11) ?
H22A C22 H22B . . 107.5 ?
C23 C22 H22A . . 108.5 ?
C23 C22 H22B . . 108.5 ?
C22 C23 H23A . . 109.1 ?
C22 C23 H23B . . 109.1 ?
C22 C23 C24 . . 112.3(12) ?
H23A C23 H23B . . 107.9 ?
C24 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C18 C17X H17A . . 109.5 ?
C18 C17X H17B . . 109.5 ?
C18 C17X H17C . . 109.5 ?
H17A C17X H17B . . 109.5 ?
H17A C17X H17C . . 109.5 ?
H17B C17X H17C . . 109.5 ?
C18 C17 H17D . . 109.5 ?
C18 C17 H17E . . 109.5 ?
C18 C17 H17F . . 109.5 ?
H17D C17 H17E . . 109.5 ?
H17D C17 H17F . . 109.5 ?
H17E C17 H17F . . 109.5 ?
H4A N4 H4B . . 107.2 ?
C28 N4 H4A . . 107.9 ?
C28 N4 H4B . . 107.9 ?
C28 N4 C29 . . 117.8(6) ?
C29 N4 H4A . . 107.9 ?
C29 N4 H4B . . 107.9 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C26 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
C26 C25 H25C . . 109.5 ?
C25 C26 H26A . . 108.8 ?
C25 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C27 C26 C25 . . 114.0(8) ?
C27 C26 H26A . . 108.8 ?
C27 C26 H26B . . 108.8 ?
C26 C27 H27A . . 108.9 ?
C26 C27 H27B . . 108.9 ?
C26 C27 C28 . . 113.4(7) ?
H27A C27 H27B . . 107.7 ?
C28 C27 H27A . . 108.9 ?
C28 C27 H27B . . 108.9 ?
N4 C28 C27 . . 112.8(6) ?
N4 C28 H28A . . 109.0 ?
N4 C28 H28B . . 109.0 ?
C27 C28 H28A . . 109.0 ?
C27 C28 H28B . . 109.0 ?
H28A C28 H28B . . 107.8 ?
N4 C29 H29C . . 111.3 ?
N4 C29 H29D . . 111.3 ?
N4 C29 H29A . . 106.3 ?
N4 C29 H29B . . 106.3 ?
N4 C29 C30X . . 102.4(16) ?
H29C C29 H29D . . 109.2 ?
H29A C29 H29B . . 106.4 ?
C30 C29 N4 . . 124.2(13) ?
C30 C29 H29A . . 106.3 ?
C30 C29 H29B . . 106.3 ?
C30X C29 H29C . . 111.3 ?
C30X C29 H29D . . 111.3 ?
C29 C30 H30A . . 109.3 ?
C29 C30 H30B . . 109.3 ?
H30A C30 H30B . . 108.0 ?
C31 C30 C29 . . 111.5(13) ?
C31 C30 H30A . . 109.3 ?
C31 C30 H30B . . 109.3 ?
C30 C31 H31A . . 108.5 ?
C30 C31 H31B . . 108.5 ?
C30 C31 C32 . . 114.9(13) ?
H31A C31 H31B . . 107.5 ?
C32 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C29 C30X H30C . . 109.6 ?
C29 C30X H30D . . 109.6 ?
C29 C30X C31X . . 110(2) ?
H30C C30X H30D . . 108.1 ?
C31X C30X H30C . . 109.6 ?
C31X C30X H30D . . 109.6 ?
C30X C31X H31C . . 109.1 ?
C30X C31X H31D . . 109.1 ?
C30X C31X C32X . . 112.5(14) ?
H31C C31X H31D . . 107.8 ?
C32X C31X H31C . . 109.1 ?
C32X C31X H31D . . 109.1 ?
C31X C32X H32D . . 109.5 ?
C31X C32X H32E . . 109.5 ?
C31X C32X H32F . . 109.5 ?
H32D C32X H32E . . 109.5 ?
H32D C32X H32F . . 109.5 ?
H32E C32X H32F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.723(3) ?
Mo1 O2 . 1.891(3) ?
Mo1 O3 . 1.703(3) ?
Mo1 O4 . 2.255(3) ?
Mo1 O5 . 2.001(3) ?
Mo1 O11 3_666 2.291(3) ?
Mo2 O4 . 2.211(3) ?
Mo2 O5 . 1.865(3) ?
Mo2 O6 . 1.717(4) ?
Mo2 O7 . 1.732(3) ?
Mo2 O8 . 2.001(3) ?
Mo2 O10 3_666 2.354(3) ?
Mo3 O4 . 1.941(3) ?
Mo3 O4 3_666 2.451(3) ?
Mo3 O8 . 2.122(3) ?
Mo3 O9 . 1.690(3) ?
Mo3 O10 . 1.767(3) ?
Mo3 O11 . 1.901(3) ?
Mo4 O2 3_666 2.070(3) ?
Mo4 O8 . 1.994(3) ?
Mo4 O11 . 2.284(3) ?
Mo4 O12 . 1.706(4) ?
Mo4 O13 . 1.734(4) ?
Mo4 O14 . 1.987(4) ?
Mo5 O14 . 1.804(4) ?
Mo5 O15 . 1.767(4) ?
Mo5 O16 . 1.738(4) ?
Mo5 O17 . 1.741(4) ?
N1 H1A . 0.9100 ?
N1 H1B . 0.9100 ?
N1 C4 . 1.479(9) ?
N1 C5 . 1.480(9) ?
C1 H1C . 0.9800 ?
C1 H1D . 0.9800 ?
C1 H1E . 0.9800 ?
C1 C2 . 1.520(12) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.480(13) ?
C3 H3C . 0.9900 ?
C3 H3D . 0.9900 ?
C3 C4 . 1.523(10) ?
C4 H4C . 0.9900 ?
C4 H4D . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.540(10) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.485(13) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.547(14) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
N2 H2C . 0.9100 ?
N2 H2D . 0.9100 ?
N2 C12 . 1.496(8) ?
N2 C13 . 1.461(8) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C9 C10 . 1.460(16) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 C11 . 1.541(10) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.476(10) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.477(11) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.526(11) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.489(16) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N3 H3A . 0.9100 ?
N3 H3B . 0.9100 ?
N3 C20 . 1.475(10) ?
N3 C21 . 1.481(9) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 H18C . 0.9900 ?
C18 H18D . 0.9900 ?
C18 C19 . 1.463(14) ?
C18 C17X . 1.386(18) ?
C18 C17 . 1.386(16) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.529(12) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.471(14) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.476(16) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.56(2) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C17X H17A . 0.9800 ?
C17X H17B . 0.9800 ?
C17X H17C . 0.9800 ?
C17 H17D . 0.9800 ?
C17 H17E . 0.9800 ?
C17 H17F . 0.9800 ?
N4 H4A . 0.9100 ?
N4 H4B . 0.9100 ?
N4 C28 . 1.471(11) ?
N4 C29 . 1.500(12) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C25 C26 . 1.518(13) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.488(12) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.543(10) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29C . 0.9900 ?
C29 H29D . 0.9900 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.497(11) ?
C29 C30X . 1.502(12) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 C31 . 1.486(12) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.500(12) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C30X H30C . 0.9900 ?
C30X H30D . 0.9900 ?
C30X C31X . 1.502(13) ?
C31X H31C . 0.9900 ?
C31X H31D . 0.9900 ?
C31X C32X . 1.502(12) ?
C32X H32D . 0.9800 ?
C32X H32E . 0.9800 ?
C32X H32F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 3_766 0.91 1.72 2.627(6) 171.6 yes
N1 H1B O10 3_766 0.91 1.97 2.755(6) 143.0 yes
N2 H2C O15 . 0.91 1.91 2.778(6) 159.6 yes
N2 H2D O7 2_656 0.91 1.90 2.812(5) 176.2 yes
N3 H3A O15 3_667 0.91 1.87 2.770(6) 172.4 yes
N3 H3B O17 . 0.91 1.88 2.786(6) 176.4 yes
N4 H4A O11 . 0.91 1.80 2.695(6) 166.0 yes
N4 H4B O16 . 0.91 1.86 2.762(7) 171.8 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Mo1 O2 Mo4 . . . 3_666 72.5(2) ?
O3 Mo1 O2 Mo4 . . . 3_666 -178.82(17) ?
O4 Mo1 O2 Mo4 . . . 3_666 -87.51(17) ?
O4 Mo2 O5 Mo1 . . . . 18.83(15) ?
O4 Mo3 O10 Mo2 . . . 3_666 78.67(16) ?
O4 Mo3 O10 Mo2 3_666 . . 3_666 5.27(13) ?
O5 Mo1 O2 Mo4 . . . 3_666 -48.5(4) ?
O6 Mo2 O5 Mo1 . . . . 170.08(17) ?
O7 Mo2 O5 Mo1 . . . . -81.38(19) ?
O8 Mo2 O5 Mo1 . . . . 32.2(3) ?
O8 Mo3 O10 Mo2 . . . 3_666 12.3(4) ?
O9 Mo3 O10 Mo2 . . . 3_666 -174.29(16) ?
O10 Mo2 O5 Mo1 3_666 . . . 91.78(17) ?
O11 Mo1 O2 Mo4 3_666 . . 3_666 -13.91(15) ?
O11 Mo3 O10 Mo2 . . . 3_666 -67.48(17) ?
O15 Mo5 O14 Mo4 . . . . 130.5(8) ?
O16 Mo5 O14 Mo4 . . . . 6.5(9) ?
O17 Mo5 O14 Mo4 . . . . -112.0(9) ?
N1 C5 C6 C7 . . . . -170.0(7) ?
C1 C2 C3 C4 . . . . 178.8(7) ?
C2 C3 C4 N1 . . . . -172.8(6) ?
C4 N1 C5 C6 . . . . -77.2(8) ?
C5 N1 C4 C3 . . . . -78.5(7) ?
C5 C6 C7 C8 . . . . 176.2(8) ?
N2 C13 C14 C15 . . . . -177.5(6) ?
C9 C10 C11 C12 . . . . -172.9(9) ?
C10 C11 C12 N2 . . . . -177.6(6) ?
C12 N2 C13 C14 . . . . -177.5(5) ?
C13 N2 C12 C11 . . . . -171.1(5) ?
C13 C14 C15 C16 . . . . -177.6(8) ?
N3 C21 C22 C23 . . . . -179.5(12) ?
C18 C19 C20 N3 . . . . 168.1(8) ?
C20 N3 C21 C22 . . . . 170.1(8) ?
C21 N3 C20 C19 . . . . 60.7(9) ?
C21 C22 C23 C24 . . . . 180.0(14) ?
C17X C18 C19 C20 . . . . -95.2(19) ?
C17 C18 C19 C20 . . . . -176.1(12) ?
N4 C29 C30 C31 . . . . 64(2) ?
N4 C29 C30X C31X . . . . 168(2) ?
C25 C26 C27 C28 . . . . -175.7(8) ?
C26 C27 C28 N4 . . . . 178.8(8) ?
C28 N4 C29 C30 . . . . 52.8(12) ?
C28 N4 C29 C30X . . . . 60.7(19) ?
C29 N4 C28 C27 . . . . 57.9(9) ?
C29 C30 C31 C32 . . . . 63(3) ?
C29 C30X C31X C32X . . . . -70(4) ?
