Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Mark Antonio'
_publ_contact_author_address     
;
Chemistry Division, Building 200
Argonne National Laboratory
9700 South Cass Avenue
Argonne
IL-60439-4831
UNITED STATES OF AMERICA
;

_publ_contact_author_email       MANTONIO@ANL.GOV

_publ_section_title              
;
Tetraalkylphosphonium polyoxometalates: Electroactive,
"task-specific" ionic liquids
;
_publ_requested_category         FM
loop_
_publ_author_name
'Mark Antonio'
'Mark Dietz'
'Millicent A. Firestone'
'Karrie-Ann Kubatko'
'P. G. Rickert'
;
T.Szreder
;
'J. Wishart'

data_revisions
_database_code_depnum_ccdc_archive 'CCDC 618889'

_audit_creation_date             2006-11-03T01:08:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Tetraalkylammonium polyoxometalate
;
_chemical_name_common            'Tetraalkylammonium polyoxometalate'
_chemical_formula_moiety         '2(C16 H36 N), O19 W6'
_chemical_formula_sum            'C32 H72 N2 O19 W6'
_chemical_formula_weight         1891.96
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5863(3)
_cell_length_b                   12.5910(4)
_cell_length_c                   19.0145(6)
_cell_angle_alpha                78.832(2)
_cell_angle_beta                 74.601(2)
_cell_angle_gamma                62.8050(10)
_cell_volume                     2370.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      35.9
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blocky
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .140
_exptl_crystal_size_mid          .110
_exptl_crystal_size_min          .080
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    14.57
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_process_details   ellipsoidal

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_number            86257
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         35.9
_diffrn_reflns_theta_full        35.9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             21989
_reflns_number_gt                19809
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

H-atoms positions were located in the difference fourier map and refined
isotropically. C-H distances were fixed to 0.96(3)/A. During refinement,
Uiso values for all 72 H atom positions were fixed to 0.05.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21989
_refine_ls_number_parameters     751
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.252

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.978112(12) 0.038869(9) 0.118681(6) 0.01292(2) Uani 1 1 d . . .
W2 W 0.845581(12) -0.080871(10) 0.042282(7) 0.01371(2) Uani 1 1 d . . .
W3 W 0.829524(11) 0.187963(9) -0.018565(7) 0.01291(2) Uani 1 1 d . . .
W4 W 0.445360(11) 0.691704(9) 0.527955(6) 0.01172(2) Uani 1 1 d . . .
W5 W 0.650647(11) 0.520373(9) 0.395931(6) 0.01165(2) Uani 1 1 d . . .
W6 W 0.666923(11) 0.419659(9) 0.567555(6) 0.01176(2) Uani 1 1 d . . .
O1 O 1 0 0 0.0125(5) Uani 1 2 d S . .
O2 O 0.9582(3) 0.0677(2) 0.20630(14) 0.0205(5) Uani 1 1 d . . .
O3 O 0.8557(2) -0.03188(19) 0.12857(13) 0.0154(4) Uani 1 1 d . . .
O4 O 0.8836(2) 0.12110(19) -0.11162(13) 0.0157(4) Uani 1 1 d . . .
O5 O 0.8435(2) 0.18234(18) 0.08002(13) 0.0149(4) Uani 1 1 d . . .
O6 O 1.1040(2) 0.09712(19) 0.06233(13) 0.0157(4) Uani 1 1 d . . .
O7 O 0.7401(2) 0.08578(19) 0.01639(13) 0.0159(4) Uani 1 1 d . . .
O8 O 0.7344(3) -0.1418(2) 0.07418(16) 0.0231(5) Uani 1 1 d . . .
O9 O 0.9868(2) 0.21595(18) -0.04828(13) 0.0157(4) Uani 1 1 d . . .
O10 O 0.7041(2) 0.32730(19) -0.03096(15) 0.0192(5) Uani 1 1 d . . .
O11 O 0.5 0.5 0.5 0.0109(5) Uani 1 2 d S . .
O12 O 0.4079(3) 0.8319(2) 0.54905(15) 0.0196(5) Uani 1 1 d . . .
O13 O 0.6650(2) 0.36268(19) 0.39362(13) 0.0143(4) Uani 1 1 d . . .
O14 O 0.5892(2) 0.58824(19) 0.57747(13) 0.0143(4) Uani 1 1 d . . .
O15 O 0.6768(2) 0.28182(18) 0.53205(13) 0.0146(4) Uani 1 1 d . . .
O16 O 0.5785(2) 0.67012(19) 0.43933(13) 0.0143(4) Uani 1 1 d . . .
O17 O 0.7543(2) 0.4520(2) 0.47093(13) 0.0140(4) Uani 1 1 d . . .
O18 O 0.7876(2) 0.3624(2) 0.61798(15) 0.0199(5) Uani 1 1 d . . .
O19 O 0.5125(2) 0.41753(18) 0.63791(12) 0.0134(4) Uani 1 1 d . . .
O20 O 0.7595(2) 0.5368(2) 0.31799(14) 0.0197(4) Uani 1 1 d . . .
N1 N 0.8346(2) 0.8428(2) 0.36357(15) 0.0136(4) Uani 1 1 d . . .
C1 C 0.8940(3) 0.7263(2) 0.32638(19) 0.0167(5) Uani 1 1 d D . .
H1 H 0.844(6) 0.681(5) 0.345(4) 0.05 Uiso 1 1 d D . .
H2 H 0.983(4) 0.679(5) 0.334(4) 0.05 Uiso 1 1 d D . .
C2 C 0.9165(4) 0.7415(3) 0.2432(2) 0.0193(6) Uani 1 1 d D . .
H3 H 0.964(6) 0.792(5) 0.224(4) 0.05 Uiso 1 1 d D . .
H4 H 0.836(5) 0.762(6) 0.225(4) 0.05 Uiso 1 1 d D . .
C3 C 1.0021(3) 0.6188(3) 0.2118(2) 0.0186(6) Uani 1 1 d D . .
H5 H 0.989(7) 0.635(6) 0.1617(19) 0.05 Uiso 1 1 d D . .
H6 H 0.957(6) 0.568(5) 0.239(3) 0.05 Uiso 1 1 d D . .
C4 C 1.1491(4) 0.5747(3) 0.2092(2) 0.0246(7) Uani 1 1 d D . .
H7 H 1.185(6) 0.625(5) 0.175(3) 0.05 Uiso 1 1 d D . .
H8 H 1.205(6) 0.499(4) 0.192(4) 0.05 Uiso 1 1 d D . .
H9 H 1.157(7) 0.582(6) 0.255(2) 0.05 Uiso 1 1 d D . .
C5 C 0.7260(3) 0.9429(2) 0.3268(2) 0.0168(5) Uani 1 1 d D . .
H10 H 0.772(6) 0.962(6) 0.279(2) 0.05 Uiso 1 1 d D . .
H11 H 0.700(7) 1.007(4) 0.355(3) 0.05 Uiso 1 1 d D . .
C6 C 0.6094(3) 0.9182(3) 0.3246(2) 0.0179(5) Uani 1 1 d D . .
H12 H 0.586(7) 0.952(6) 0.277(2) 0.05 Uiso 1 1 d D . .
H13 H 0.636(6) 0.837(3) 0.330(4) 0.05 Uiso 1 1 d D . .
C7 C 0.4850(3) 0.9776(3) 0.3825(2) 0.0203(6) Uani 1 1 d D . .
H14 H 0.468(7) 1.061(3) 0.375(4) 0.05 Uiso 1 1 d D . .
H15 H 0.508(7) 0.942(6) 0.430(2) 0.05 Uiso 1 1 d D . .
C8 C 0.3679(3) 0.9633(3) 0.3715(2) 0.0242(7) Uani 1 1 d D . .
H16 H 0.365(7) 0.997(6) 0.3219(19) 0.05 Uiso 1 1 d D . .
H17 H 0.287(4) 1.000(6) 0.407(3) 0.05 Uiso 1 1 d D . .
H18 H 0.4038 0.8766 0.3733 0.05 Uiso 1 1 d D . .
C9 C 0.7766(3) 0.8200(3) 0.44343(19) 0.0161(5) Uani 1 1 d D . .
H19 H 0.736(6) 0.893(4) 0.468(3) 0.05 Uiso 1 1 d D . .
H20 H 0.703(5) 0.803(6) 0.446(4) 0.05 Uiso 1 1 d D . .
C10 C 0.8733(3) 0.7209(3) 0.4873(2) 0.0211(6) Uani 1 1 d D . .
H21 H 0.905(6) 0.645(4) 0.468(4) 0.05 Uiso 1 1 d D . .
H22 H 0.949(5) 0.739(6) 0.482(4) 0.05 Uiso 1 1 d D . .
C11 C 0.8044(3) 0.7132(3) 0.56703(18) 0.0180(5) Uani 1 1 d D . .
H23 H 0.724(4) 0.703(6) 0.571(4) 0.05 Uiso 1 1 d D . .
H24 H 0.777(7) 0.787(4) 0.588(4) 0.05 Uiso 1 1 d D . .
C12 C 0.8946(4) 0.6100(3) 0.6121(2) 0.0262(7) Uani 1 1 d D . .
H25 H 0.920(7) 0.533(3) 0.598(4) 0.05 Uiso 1 1 d D . .
H26 H 0.847(6) 0.615(6) 0.6634(19) 0.05 Uiso 1 1 d D . .
H27 H 0.974(4) 0.616(6) 0.612(4) 0.05 Uiso 1 1 d D . .
C13 C 0.9450(3) 0.8807(2) 0.35536(19) 0.0155(5) Uani 1 1 d D . .
H28 H 0.978(6) 0.892(6) 0.3030(17) 0.05 Uiso 1 1 d D . .
H29 H 1.012(5) 0.813(4) 0.376(4) 0.05 Uiso 1 1 d D . .
C14 C 0.9065(3) 0.9960(3) 0.3881(2) 0.0192(6) Uani 1 1 d D . .
H30 H 0.860(6) 1.060(5) 0.354(3) 0.05 Uiso 1 1 d D . .
H31 H 0.876(6) 0.987(6) 0.4392(17) 0.05 Uiso 1 1 d D . .
C15 C 1.0285(3) 1.0184(3) 0.3784(2) 0.0222(6) Uani 1 1 d D . .
H32 H 1.080(6) 1.015(6) 0.328(2) 0.05 Uiso 1 1 d D . .
H33 H 1.085(6) 0.957(5) 0.409(3) 0.05 Uiso 1 1 d D . .
C16 C 0.9914(4) 1.139(6) 0.4038(3) 0.0367(11) Uani 1 1 d D . .
H34 H 0.940(5) 1.145(5) 0.4518(2) 0.05 Uiso 1 1 d D . .
H35 H 0.941(6) 1.201(5) 0.368(3) 0.05 Uiso 1 1 d D . .
H36 H 1.070(4) 1.149(6) 0.400(4) 0.05 Uiso 1 1 d D . .
N2 N 0.6384(3) 0.5503(2) 0.12680(15) 0.0132(4) Uani 1 1 d . . .
C17 C 0.7797(3) 0.5250(3) 0.12793(18) 0.0157(5) Uani 1 1 d D . .
H37 H 0.783(7) 0.509(6) 0.1799(18) 0.05 Uiso 1 1 d D . .
H38 H 0.788(7) 0.600(4) 0.111(4) 0.05 Uiso 1 1 d D . .
C18 C 0.8900(3) 0.4227(3) 0.0840(2) 0.0192(6) Uani 1 1 d D . .
H39 H 0.876(6) 0.352(4) 0.092(4) 0.05 Uiso 1 1 d D . .
H40 H 0.898(7) 0.447(6) 0.0327(17) 0.05 Uiso 1 1 d D . .
C19 C 1.0238(3) 0.3889(3) 0.1021(2) 0.0223(6) Uani 1 1 d D . .
H41 H 1.099(5) 0.337(5) 0.068(3) 0.05 Uiso 1 1 d D . .
H42 H 1.031(7) 0.462(4) 0.096(4) 0.05 Uiso 1 1 d D . .
C20 C 1.0387(4) 0.3244(3) 0.1789(3) 0.0262(7) Uani 1 1 d D . .
H43 H 0.970(5) 0.375(5) 0.216(3) 0.05 Uiso 1 1 d D . .
H44 H 1.0224 0.255(2) 0.181 0.05 Uiso 1 1 d D . .
H45 H 1.124(4) 0.309(6) 0.186(4) 0.05 Uiso 1 1 d D . .
C21 C 0.6123(3) 0.4392(2) 0.15170(18) 0.0148(5) Uani 1 1 d D . .
H46 H 0.520(3) 0.465(6) 0.151(4) 0.05 Uiso 1 1 d D . .
H47 H 0.670(6) 0.389(5) 0.114(3) 0.05 Uiso 1 1 d D . .
C22 C 0.6401(3) 0.3784(3) 0.22616(19) 0.0180(5) Uani 1 1 d D . .
H48 H 0.598(6) 0.435(5) 0.261(3) 0.05 Uiso 1 1 d D . .
H49 H 0.735(3) 0.347(6) 0.226(4) 0.05 Uiso 1 1 d D . .
C23 C 0.6084(4) 0.2689(3) 0.2454(2) 0.0216(6) Uani 1 1 d D . .
H50 H 0.657(6) 0.225(5) 0.202(3) 0.05 Uiso 1 1 d D . .
H51 H 0.636(7) 0.226(5) 0.289(2) 0.05 Uiso 1 1 d D . .
C24 C 0.4620(4) 0.2997(4) 0.2563(2) 0.0263(7) Uani 1 1 d D . .
H52 H 0.411(6) 0.358(5) 0.292(3) 0.05 Uiso 1 1 d D . .
H53 H 0.445(7) 0.230(4) 0.268(4) 0.05 Uiso 1 1 d D . .
H54 H 0.438(7) 0.327(6) 0.208(2) 0.05 Uiso 1 1 d D . .
C25 C 0.5492(3) 0.6498(3) 0.17755(17) 0.0142(5) Uani 1 1 d D . .
H55 H 0.576(7) 0.626(6) 0.225(2) 0.05 Uiso 1 1 d D . .
H56 H 0.577(6) 0.712(4) 0.154(4) 0.05 Uiso 1 1 d D . .
C26 C 0.4018(3) 0.6867(3) 0.18820(19) 0.0160(5) Uani 1 1 d D . .
H57 H 0.374(6) 0.625(5) 0.214(3) 0.05 Uiso 1 1 d D . .
H58 H 0.370(6) 0.704(6) 0.143(2) 0.05 Uiso 1 1 d D . .
C27 C 0.3206(3) 0.8016(3) 0.2284(2) 0.0189(6) Uani 1 1 d D . .
H59 H 0.231(4) 0.809(6) 0.233(4) 0.05 Uiso 1 1 d D . .
H60 H 0.348(7) 0.785(6) 0.276(2) 0.05 Uiso 1 1 d D . .
C28 C 0.3340(4) 0.9124(3) 0.1850(2) 0.0232(7) Uani 1 1 d D . .
H61 H 0.2705 0.9821 0.2132 0.05 Uiso 1 1 d D . .
H62 H 0.307(7) 0.930(6) 0.139(2) 0.05 Uiso 1 1 d D . .
H63 H 0.421(4) 0.907(6) 0.178(4) 0.05 Uiso 1 1 d D . .
C29 C 0.6115(3) 0.5880(3) 0.04925(17) 0.0148(5) Uani 1 1 d D . .
H64 H 0.674(5) 0.523(4) 0.021(3) 0.05 Uiso 1 1 d D . .
H65 H 0.529(4) 0.584(6) 0.051(4) 0.05 Uiso 1 1 d D . .
C30 C 0.6078(4) 0.7097(3) 0.01561(19) 0.0181(5) Uani 1 1 d D . .
H66 H 0.526(4) 0.765(5) 0.042(3) 0.05 Uiso 1 1 d D . .
H67 H 0.683(5) 0.721(6) 0.022(4) 0.05 Uiso 1 1 d D . .
C31 C 0.5977(4) 0.7268(3) -0.06427(19) 0.0198(6) Uani 1 1 d D . .
H68 H 0.519(4) 0.723(6) -0.069(4) 0.05 Uiso 1 1 d D . .
H69 H 0.674(5) 0.661(5) -0.089(4) 0.05 Uiso 1 1 d D . .
C32 C 0.5926(4) 0.8477(3) -0.1003(2) 0.0278(8) Uani 1 1 d D . .
H70 H 0.669(5) 0.855(6) -0.089(4) 0.05 Uiso 1 1 d D . .
H71 H 0.594(7) 0.858(6) -0.149(2) 0.05 Uiso 1 1 d D . .
H72 H 0.512(4) 0.910(3) -0.080(3) 0.05 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01718(5) 0.01195(4) 0.00972(5) -0.00177(3) -0.00311(4) -0.00577(4)
W2 0.01544(5) 0.01384(4) 0.01366(5) -0.00113(4) -0.00228(4) -0.00818(4)
W3 0.01467(5) 0.01055(4) 0.01222(5) -0.00138(3) -0.00353(4) -0.00372(3)
W4 0.01278(4) 0.01016(4) 0.01225(5) -0.00205(3) -0.00139(4) -0.00513(3)
W5 0.01133(4) 0.01395(4) 0.00989(5) -0.00129(3) 0.00036(3) -0.00683(3)
W6 0.01033(4) 0.01306(4) 0.01170(5) -0.00055(3) -0.00332(3) -0.00446(3)
O1 0.0174(12) 0.0105(10) 0.0122(12) -0.0024(9) -0.0028(10) -0.0076(9)
O2 0.0309(12) 0.0203(9) 0.0117(10) -0.0023(8) -0.0052(9) -0.0114(9)
O3 0.0165(9) 0.0144(8) 0.0144(10) -0.0011(7) -0.0016(8) -0.0067(7)
O4 0.0194(9) 0.0143(8) 0.0129(9) 0.0011(7) -0.0056(8) -0.0063(7)
O5 0.0178(9) 0.0126(7) 0.0121(9) -0.0025(7) -0.0024(8) -0.0044(7)
O6 0.0207(10) 0.0158(8) 0.0142(10) -0.0010(7) -0.0059(8) -0.0099(7)
O7 0.0146(9) 0.0164(8) 0.0168(10) -0.0010(8) -0.0037(8) -0.0065(7)
O8 0.0241(11) 0.0245(10) 0.0261(13) -0.0015(10) -0.0021(10) -0.0167(9)
O9 0.0197(9) 0.0117(7) 0.0159(10) -0.0011(7) -0.0041(8) -0.0067(7)
O10 0.0186(10) 0.0130(8) 0.0217(11) -0.0009(8) -0.0064(9) -0.0022(7)
O11 0.0115(11) 0.0103(10) 0.0117(12) -0.0027(9) -0.0007(9) -0.0056(8)
O12 0.0228(11) 0.0133(8) 0.0216(12) -0.0054(8) -0.0014(9) -0.0071(8)
O13 0.0150(8) 0.0140(8) 0.0126(9) -0.0030(7) -0.0004(7) -0.0056(7)
O14 0.0139(8) 0.0155(8) 0.0151(10) -0.0025(7) -0.0039(7) -0.0068(7)
O15 0.0143(8) 0.0117(7) 0.0169(10) -0.0003(7) -0.0038(8) -0.0047(7)
O16 0.0157(9) 0.0148(8) 0.0128(9) -0.0016(7) 0.0003(7) -0.0086(7)
O17 0.0100(8) 0.0192(8) 0.0118(9) -0.0025(7) -0.0004(7) -0.0058(7)
O18 0.0178(10) 0.0220(10) 0.0198(11) 0.0006(9) -0.0090(9) -0.0065(8)
O19 0.0148(8) 0.0153(8) 0.0108(9) 0.0000(7) -0.0029(7) -0.0071(7)
O20 0.0197(10) 0.0262(10) 0.0134(10) -0.0025(8) 0.0045(8) -0.0138(9)
N1 0.0125(9) 0.0097(8) 0.0176(11) -0.0006(8) -0.0031(8) -0.0040(7)
C1 0.0205(13) 0.0106(9) 0.0173(13) -0.0014(9) -0.0039(11) -0.0052(9)
C2 0.0232(14) 0.0158(11) 0.0170(14) -0.0016(10) -0.0037(11) -0.0070(10)
C3 0.0202(13) 0.0180(11) 0.0180(14) -0.0046(11) 0.0000(11) -0.0095(10)
C4 0.0226(14) 0.0274(15) 0.0193(15) -0.0007(13) 0.0014(12) -0.0105(12)
C5 0.0147(11) 0.0111(9) 0.0231(15) 0.0007(10) -0.0045(11) -0.0047(9)
C6 0.0166(12) 0.0169(11) 0.0221(15) -0.0021(11) -0.0050(11) -0.0080(10)
C7 0.0160(12) 0.0203(12) 0.0248(16) -0.0022(12) -0.0026(11) -0.0086(10)
C8 0.0163(13) 0.0272(14) 0.0307(19) 0.0004(14) -0.0056(13) -0.0113(11)
C9 0.0160(11) 0.0133(10) 0.0177(13) -0.0003(10) -0.0018(10) -0.0065(9)
C10 0.0184(13) 0.0207(12) 0.0164(14) -0.0020(11) -0.0013(11) -0.0027(10)
C11 0.0206(13) 0.0215(12) 0.0136(12) 0.0017(10) -0.0012(10) -0.0129(11)
C12 0.0295(17) 0.0225(14) 0.0203(16) 0.0047(12) -0.0060(14) -0.0079(13)
C13 0.0121(10) 0.0129(10) 0.0206(14) -0.0013(10) -0.0013(10) -0.0057(8)
C14 0.0140(11) 0.0202(12) 0.0254(16) -0.0055(12) -0.0021(11) -0.0085(10)
C15 0.0148(12) 0.0230(13) 0.0312(18) -0.0049(13) -0.0042(12) -0.0094(10)
C16 0.0210(16) 0.0296(17) 0.065(3) -0.020(2) -0.0043(19) -0.0115(14)
N2 0.0165(10) 0.0134(8) 0.0128(10) -0.0010(8) -0.0034(8) -0.0087(8)
C17 0.0134(11) 0.0174(11) 0.0169(13) -0.0043(10) -0.0014(10) -0.0069(9)
C18 0.0152(12) 0.0195(12) 0.0225(15) -0.0077(11) 0.0019(11) -0.0078(10)
C19 0.0172(13) 0.0221(13) 0.0265(17) -0.0088(12) 0.0006(12) -0.0076(11)
C20 0.0223(15) 0.0208(13) 0.035(2) -0.0053(13) -0.0079(14) -0.0061(11)
C21 0.0178(12) 0.0136(10) 0.0137(12) -0.0005(9) -0.0012(10) -0.0085(9)
C22 0.0223(13) 0.0181(11) 0.0146(13) 0.0015(10) -0.0063(11) -0.0092(10)
C23 0.0291(16) 0.0151(11) 0.0180(14) -0.0003(10) -0.0019(12) -0.0092(11)
C24 0.0313(17) 0.0324(17) 0.0199(16) -0.0017(14) 0.0007(14) -0.0210(14)
C25 0.0156(11) 0.0154(10) 0.0122(11) -0.0042(9) -0.0014(9) -0.0068(9)
C26 0.0153(11) 0.0159(10) 0.0171(13) -0.0036(10) -0.0030(10) -0.0063(9)
C27 0.0199(13) 0.0152(11) 0.0188(14) -0.0014(10) -0.0034(11) -0.0055(10)
C28 0.0248(15) 0.0137(11) 0.0286(18) -0.0009(11) -0.0066(14) -0.0058(10)
C29 0.0190(12) 0.0148(10) 0.0130(12) -0.0020(9) -0.0020(10) -0.0098(9)
C30 0.0248(14) 0.0170(11) 0.0145(13) -0.0003(10) -0.0039(11) -0.0110(10)
C31 0.0238(14) 0.0209(12) 0.0144(13) 0.0005(11) -0.0025(11) -0.0109(11)
C32 0.0305(17) 0.0234(14) 0.0232(17) 0.0055(13) -0.0019(14) -0.0111(13)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
W1 O2 1.707(2) . ?
W1 O6 1.912(3) . ?
W1 O4 1.919(2) 2_755 ?
W1 O5 1.938(2) . ?
W1 O3 1.947(3) . ?
W1 O1 2.32524(14) . ?
W2 O8 1.710(3) . ?
W2 O3 1.909(2) . ?
W2 O9 1.924(2) 2_755 ?
W2 O7 1.927(2) . ?
W2 O6 1.942(2) 2_755 ?
W2 O1 2.33846(14) . ?
W3 O10 1.713(2) . ?
W3 O5 1.909(2) . ?
W3 O7 1.921(2) . ?
W3 O9 1.931(3) . ?
W3 O4 1.934(2) . ?
W3 O1 2.32399(11) . ?
W4 O12 1.717(2) . ?
W4 O15 1.922(2) 2_666 ?
W4 O16 1.926(2) . ?
W4 O13 1.929(2) 2_666 ?
W4 O14 1.933(2) . ?
W4 O11 2.33047(13) . ?
W5 O20 1.719(2) . ?
W5 O19 1.923(2) 2_666 ?
W5 O13 1.923(2) . ?
W5 O17 1.925(2) . ?
W5 O16 1.931(2) . ?
W5 O11 2.32516(13) . ?
W6 O18 1.708(2) . ?
W6 O17 1.915(2) . ?
W6 O14 1.916(2) . ?
W6 O15 1.927(2) . ?
W6 O19 1.937(2) . ?
W6 O11 2.33270(12) . ?
O1 W3 2.32399(12) 2_755 ?
O1 W1 2.32524(14) 2_755 ?
O1 W2 2.33846(14) 2_755 ?
O4 W1 1.919(2) 2_755 ?
O6 W2 1.942(2) 2_755 ?
O9 W2 1.924(2) 2_755 ?
O11 W5 2.32516(13) 2_666 ?
O11 W4 2.33046(13) 2_666 ?
O11 W6 2.33270(12) 2_666 ?
O13 W4 1.929(2) 2_666 ?
O15 W4 1.922(2) 2_666 ?
O19 W5 1.923(2) 2_666 ?
N1 C9 1.519(4) . ?
N1 C13 1.520(4) . ?
N1 C5 1.529(4) . ?
N1 C1 1.532(4) . ?
C1 C2 1.521(5) . ?
C1 H1 0.95(3) . ?
C1 H2 0.97(3) . ?
C2 C3 1.540(4) . ?
C2 H3 0.98(3) . ?
C2 H4 0.99(3) . ?
C3 C4 1.521(5) . ?
C3 H5 0.97(3) . ?
C3 H6 0.99(3) . ?
C4 H7 0.96(3) . ?
C4 H8 0.94(3) . ?
C4 H9 0.93(3) . ?
C5 C6 1.532(5) . ?
C5 H10 0.97(3) . ?
C5 H11 0.95(3) . ?
C6 C7 1.530(5) . ?
C6 H12 0.97(3) . ?
C6 H13 0.91(3) . ?
C7 C8 1.518(5) . ?
C7 H14 0.96(3) . ?
C7 H15 0.97(3) . ?
C8 H16 0.96(3) . ?
C8 H17 0.97(3) . ?
C8 H18 0.971(4) . ?
C9 C10 1.524(4) . ?
C9 H19 0.96(3) . ?
C9 H20 0.95(3) . ?
C10 C11 1.522(5) . ?
C10 H21 0.96(3) . ?
C10 H22 0.98(3) . ?
C11 C12 1.523(5) . ?
C11 H23 0.97(3) . ?
C11 H24 0.97(3) . ?
C12 H25 0.95(3) . ?
C12 H26 0.98(3) . ?
C12 H27 0.96(3) . ?
C13 C14 1.518(5) . ?
C13 H28 0.98(3) . ?
C13 H29 0.96(3) . ?
C14 C15 1.522(5) . ?
C14 H30 0.97(3) . ?
C14 H31 0.95(3) . ?
C15 C16 1.525(4) . ?
C15 H32 0.98(3) . ?
C15 H33 0.96(3) . ?
C16 H34 0.942(6) . ?
C16 H35 0.97(3) . ?
C16 H36 0.99(3) . ?
N2 C17 1.523(4) . ?
N2 C25 1.524(4) . ?
N2 C21 1.525(4) . ?
N2 C29 1.528(4) . ?
C17 C18 1.527(4) . ?
C17 H37 0.98(3) . ?
C17 H38 0.98(3) . ?
C18 C19 1.526(5) . ?
C18 H39 0.95(3) . ?
C18 H40 0.96(3) . ?
C19 C20 1.539(6) . ?
C19 H41 0.98(3) . ?
C19 H42 0.95(3) . ?
C20 H43 0.97(3) . ?
C20 H44 0.97(3) . ?
C20 H45 0.96(3) . ?
C21 C22 1.514(4) . ?
C21 H46 0.97(3) . ?
C21 H47 0.95(3) . ?
C22 C23 1.538(5) . ?
C22 H48 0.94(3) . ?
C22 H49 0.99(3) . ?
C23 C24 1.521(6) . ?
C23 H50 0.98(3) . ?
C23 H51 0.95(3) . ?
C24 H52 0.96(3) . ?
C24 H53 0.96(3) . ?
C24 H54 0.98(3) . ?
C25 C26 1.517(4) . ?
C25 H55 0.98(3) . ?
C25 H56 0.97(3) . ?
C26 C27 1.539(4) . ?
C26 H57 0.98(3) . ?
C26 H58 0.96(3) . ?
C27 C28 1.528(5) . ?
C27 H59 0.97(3) . ?
C27 H60 0.99(3) . ?
C28 H61 0.990(3) . ?
C28 H62 0.96(3) . ?
C28 H63 0.96(3) . ?
C29 C30 1.527(4) . ?
C29 H64 0.95(3) . ?
C29 H65 0.97(3) . ?
C30 C31 1.521(5) . ?
C30 H66 0.96(3) . ?
C30 H67 0.98(3) . ?
C31 C32 1.525(5) . ?
C31 H68 0.96(3) . ?
C31 H69 0.98(3) . ?
C32 H70 0.97(3) . ?
C32 H71 0.94(3) . ?
C32 H72 0.93(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
O2 W1 O6 104.54(12) . . ?
O2 W1 O4 103.91(11) . 2_755 ?
O6 W1 O4 88.60(10) . 2_755 ?
O2 W1 O5 103.51(11) . . ?
O6 W1 O5 86.93(10) . . ?
O4 W1 O5 152.47(10) 2_755 . ?
O2 W1 O3 102.81(12) . . ?
O6 W1 O3 152.60(10) . . ?
O4 W1 O3 86.49(10) 2_755 . ?
O5 W1 O3 85.12(10) . . ?
O2 W1 O1 178.60(10) . . ?
O6 W1 O1 76.70(7) . . ?
O4 W1 O1 76.70(7) 2_755 . ?
O5 W1 O1 75.83(7) . . ?
O3 W1 O1 75.94(7) . . ?
O8 W2 O3 103.21(12) . . ?
O8 W2 O9 103.18(12) . 2_755 ?
O3 W2 O9 87.75(10) . 2_755 ?
O8 W2 O7 104.94(11) . . ?
O3 W2 O7 87.32(10) . . ?
O9 W2 O7 151.84(10) 2_755 . ?
O8 W2 O6 104.67(12) . 2_755 ?
O3 W2 O6 152.12(10) . 2_755 ?
O9 W2 O6 85.97(10) 2_755 2_755 ?
O7 W2 O6 85.55(10) . 2_755 ?
O8 W2 O1 179.01(10) . . ?
O3 W2 O1 76.28(7) . . ?
O9 W2 O1 75.97(7) 2_755 . ?
O7 W2 O1 75.92(7) . . ?
O6 W2 O1 75.84(7) 2_755 . ?
O10 W3 O5 102.67(11) . . ?
O10 W3 O7 103.92(11) . . ?
O5 W3 O7 87.74(11) . . ?
O10 W3 O9 103.52(11) . . ?
O5 W3 O9 86.95(11) . . ?
O7 W3 O9 152.55(9) . . ?
O10 W3 O4 104.47(11) . . ?
O5 W3 O4 152.85(9) . . ?
O7 W3 O4 86.62(11) . . ?
O9 W3 O4 85.93(11) . . ?
O10 W3 O1 179.01(9) . . ?
O5 W3 O1 76.39(6) . . ?
O7 W3 O1 76.38(6) . . ?
O9 W3 O1 76.19(6) . . ?
O4 W3 O1 76.47(6) . . ?
O12 W4 O15 104.87(11) . 2_666 ?
O12 W4 O16 103.38(11) . . ?
O15 W4 O16 87.27(10) 2_666 . ?
O12 W4 O13 104.04(11) . 2_666 ?
O15 W4 O13 86.86(10) 2_666 2_666 ?
O16 W4 O13 152.55(9) . 2_666 ?
O12 W4 O14 103.10(11) . . ?
O15 W4 O14 152.03(9) 2_666 . ?
O16 W4 O14 86.46(10) . . ?
O13 W4 O14 86.26(10) 2_666 . ?
O12 W4 O11 178.92(9) . . ?
O15 W4 O11 76.17(6) 2_666 . ?
O16 W4 O11 76.30(7) . . ?
O13 W4 O11 76.26(6) 2_666 . ?
O14 W4 O11 75.86(7) . . ?
O20 W5 O19 102.54(11) . 2_666 ?
O20 W5 O13 103.56(11) . . ?
O19 W5 O13 87.36(9) 2_666 . ?
O20 W5 O17 104.89(11) . . ?
O19 W5 O17 152.56(10) 2_666 . ?
O13 W5 O17 86.91(10) . . ?
O20 W5 O16 103.63(11) . . ?
O19 W5 O16 86.71(10) 2_666 . ?
O13 W5 O16 152.81(10) . . ?
O17 W5 O16 86.25(9) . . ?
O20 W5 O11 178.83(9) . . ?
O19 W5 O11 76.29(7) 2_666 . ?
O13 W5 O11 76.48(7) . . ?
O17 W5 O11 76.28(7) . . ?
O16 W5 O11 76.33(7) . . ?
O18 W6 O17 104.24(11) . . ?
O18 W6 O14 103.18(11) . . ?
O17 W6 O14 87.34(10) . . ?
O18 W6 O15 104.66(11) . . ?
O17 W6 O15 86.96(10) . . ?
O14 W6 O15 152.13(9) . . ?
O18 W6 O19 103.61(11) . . ?
O17 W6 O19 152.15(9) . . ?
O14 W6 O19 86.59(10) . . ?
O15 W6 O19 85.83(10) . . ?
O18 W6 O11 179.12(9) . . ?
O17 W6 O11 76.29(6) . . ?
O14 W6 O11 76.11(7) . . ?
O15 W6 O11 76.03(6) . . ?
O19 W6 O11 75.86(6) . . ?
W3 O1 W3 180.000(8) . 2_755 ?
W3 O1 W1 89.868(5) . 2_755 ?
W3 O1 W1 90.132(5) 2_755 2_755 ?
W3 O1 W1 90.132(5) . . ?
W3 O1 W1 89.868(5) 2_755 . ?
W1 O1 W1 180.000(6) 2_755 . ?
W3 O1 W2 89.911(5) . . ?
W3 O1 W2 90.089(5) 2_755 . ?
W1 O1 W2 89.920(5) 2_755 . ?
W1 O1 W2 90.080(5) . . ?
W3 O1 W2 90.089(5) . 2_755 ?
W3 O1 W2 89.911(5) 2_755 2_755 ?
W1 O1 W2 90.080(5) 2_755 2_755 ?
W1 O1 W2 89.920(5) . 2_755 ?
W2 O1 W2 180.000(4) . 2_755 ?
W2 O3 W1 117.68(12) . . ?
W1 O4 W3 116.93(11) 2_755 . ?
W3 O5 W1 117.64(11) . . ?
W1 O6 W2 117.53(12) . 2_755 ?
W3 O7 W2 117.74(12) . . ?
W2 O9 W3 117.74(11) 2_755 . ?
W5 O11 W5 180 . 2_666 ?
W5 O11 W4 89.935(5) . 2_666 ?
W5 O11 W4 90.065(4) 2_666 2_666 ?
W5 O11 W4 90.065(5) . . ?
W5 O11 W4 89.935(4) 2_666 . ?
W4 O11 W4 180.000(6) 2_666 . ?
W5 O11 W6 90.262(5) . 2_666 ?
W5 O11 W6 89.738(5) 2_666 2_666 ?
W4 O11 W6 90.039(4) 2_666 2_666 ?
W4 O11 W6 89.961(4) . 2_666 ?
W5 O11 W6 89.738(5) . . ?
W5 O11 W6 90.262(5) 2_666 . ?
W4 O11 W6 89.961(4) 2_666 . ?
W4 O11 W6 90.039(4) . . ?
W6 O11 W6 180.000(4) 2_666 . ?
W5 O13 W4 117.32(11) . 2_666 ?
W6 O14 W4 117.98(12) . . ?
W4 O15 W6 117.83(10) 2_666 . ?
W4 O16 W5 117.30(12) . . ?
W6 O17 W5 117.69(11) . . ?
W5 O19 W6 117.58(11) 2_666 . ?
C9 N1 C13 111.8(3) . . ?
C9 N1 C5 109.4(2) . . ?
C13 N1 C5 108.2(2) . . ?
C9 N1 C1 108.6(2) . . ?
C13 N1 C1 107.7(2) . . ?
C5 N1 C1 111.2(2) . . ?
C2 C1 N1 115.0(2) . . ?
C2 C1 H1 110(4) . . ?
N1 C1 H1 112(4) . . ?
C2 C1 H2 101(4) . . ?
N1 C1 H2 109(4) . . ?
H1 C1 H2 109(6) . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 H3 110(4) . . ?
C3 C2 H3 108(4) . . ?
C1 C2 H4 112(4) . . ?
C3 C2 H4 98(4) . . ?
H3 C2 H4 118(6) . . ?
C4 C3 C2 113.1(3) . . ?
C4 C3 H5 108(4) . . ?
C2 C3 H5 103(4) . . ?
C4 C3 H6 119(4) . . ?
C2 C3 H6 104(4) . . ?
H5 C3 H6 108(6) . . ?
C3 C4 H7 111(4) . . ?
C3 C4 H8 116(4) . . ?
H7 C4 H8 101(6) . . ?
C3 C4 H9 107(4) . . ?
H7 C4 H9 107(6) . . ?
H8 C4 H9 114(6) . . ?
N1 C5 C6 116.3(3) . . ?
N1 C5 H10 105(4) . . ?
C6 C5 H10 114(4) . . ?
N1 C5 H11 101(4) . . ?
C6 C5 H11 113(4) . . ?
H10 C5 H11 106(6) . . ?
C7 C6 C5 114.2(3) . . ?
C7 C6 H12 107(4) . . ?
C5 C6 H12 107(4) . . ?
C7 C6 H13 110(4) . . ?
C5 C6 H13 108(4) . . ?
H12 C6 H13 111(6) . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 H14 110(4) . . ?
C6 C7 H14 104(4) . . ?
C8 C7 H15 113(4) . . ?
C6 C7 H15 107(4) . . ?
H14 C7 H15 112(6) . . ?
C7 C8 H16 100(4) . . ?
C7 C8 H17 114(4) . . ?
H16 C8 H17 116(5) . . ?
C7 C8 H18 100.7(3) . . ?
H16 C8 H18 110(4) . . ?
H17 C8 H18 114(4) . . ?
N1 C9 C10 115.5(3) . . ?
N1 C9 H19 110(4) . . ?
C10 C9 H19 109(4) . . ?
N1 C9 H20 109(4) . . ?
C10 C9 H20 110(4) . . ?
H19 C9 H20 102(6) . . ?
C11 C10 C9 109.9(3) . . ?
C11 C10 H21 109(4) . . ?
C9 C10 H21 110(4) . . ?
C11 C10 H22 112(4) . . ?
C9 C10 H22 108(4) . . ?
H21 C10 H22 108(5) . . ?
C10 C11 C12 111.8(3) . . ?
C10 C11 H23 111(4) . . ?
C12 C11 H23 109(4) . . ?
C10 C11 H24 110(4) . . ?
C12 C11 H24 109(4) . . ?
H23 C11 H24 107(6) . . ?
C11 C12 H25 114(4) . . ?
C11 C12 H26 107(4) . . ?
H25 C12 H26 110(6) . . ?
C11 C12 H27 113(4) . . ?
H25 C12 H27 107(6) . . ?
H26 C12 H27 104(6) . . ?
C14 C13 N1 116.2(2) . . ?
C14 C13 H28 107(4) . . ?
N1 C13 H28 107(4) . . ?
C14 C13 H29 112(4) . . ?
N1 C13 H29 104(4) . . ?
H28 C13 H29 109(6) . . ?
C13 C14 C15 109.7(3) . . ?
C13 C14 H30 105(4) . . ?
C15 C14 H30 100(4) . . ?
C13 C14 H31 109(4) . . ?
C15 C14 H31 106(4) . . ?
H30 C14 H31 126(6) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 H32 115(4) . . ?
C16 C15 H32 108(4) . . ?
C14 C15 H33 107(4) . . ?
C16 C15 H33 108(4) . . ?
H32 C15 H33 108(5) . . ?
C15 C16 H34 117.3(3) . . ?
C15 C16 H35 102(4) . . ?
H34 C16 H35 111(4) . . ?
C15 C16 H36 103(4) . . ?
H34 C16 H36 120(4) . . ?
H35 C16 H36 101(6) . . ?
C17 N2 C25 105.6(2) . . ?
C17 N2 C21 112.0(2) . . ?
C25 N2 C21 111.4(2) . . ?
C17 N2 C29 111.2(2) . . ?
C25 N2 C29 111.5(2) . . ?
C21 N2 C29 105.2(2) . . ?
N2 C17 C18 116.1(3) . . ?
N2 C17 H37 104(4) . . ?
C18 C17 H37 111(4) . . ?
N2 C17 H38 107(4) . . ?
C18 C17 H38 111(4) . . ?
H37 C17 H38 107(6) . . ?
C19 C18 C17 111.0(3) . . ?
C19 C18 H39 107(4) . . ?
C17 C18 H39 114(4) . . ?
C19 C18 H40 106(4) . . ?
C17 C18 H40 110(4) . . ?
H39 C18 H40 108(6) . . ?
C18 C19 C20 113.8(3) . . ?
C18 C19 H41 113(4) . . ?
C20 C19 H41 106(4) . . ?
C18 C19 H42 105(4) . . ?
C20 C19 H42 113(4) . . ?
H41 C19 H42 106(6) . . ?
C19 C20 H43 110(4) . . ?
C19 C20 H44 106.0(4) . . ?
H43 C20 H44 107(4) . . ?
C19 C20 H45 108(4) . . ?
H43 C20 H45 109(6) . . ?
H44 C20 H45 117(4) . . ?
C22 C21 N2 116.1(3) . . ?
C22 C21 H46 110(4) . . ?
N2 C21 H46 106(4) . . ?
C22 C21 H47 112(4) . . ?
N2 C21 H47 101(4) . . ?
H46 C21 H47 112(6) . . ?
C21 C22 C23 111.2(3) . . ?
C21 C22 H48 110(4) . . ?
C23 C22 H48 115(4) . . ?
C21 C22 H49 110(4) . . ?
C23 C22 H49 105(4) . . ?
H48 C22 H49 105(6) . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 H50 109(4) . . ?
C22 C23 H50 102(4) . . ?
C24 C23 H51 107(4) . . ?
C22 C23 H51 111(4) . . ?
H50 C23 H51 114(6) . . ?
C23 C24 H52 110(4) . . ?
C23 C24 H53 112(4) . . ?
H52 C24 H53 113(6) . . ?
C23 C24 H54 108(4) . . ?
H52 C24 H54 114(6) . . ?
H53 C24 H54 101(6) . . ?
C26 C25 N2 115.3(3) . . ?
C26 C25 H55 110(4) . . ?
N2 C25 H55 109(4) . . ?
C26 C25 H56 114(4) . . ?
N2 C25 H56 101(4) . . ?
H55 C25 H56 107(6) . . ?
C25 C26 C27 110.9(3) . . ?
C25 C26 H57 114(4) . . ?
C27 C26 H57 109(4) . . ?
C25 C26 H58 114(4) . . ?
C27 C26 H58 106(4) . . ?
H57 C26 H58 102(6) . . ?
C28 C27 C26 114.0(3) . . ?
C28 C27 H59 110(4) . . ?
C26 C27 H59 100(4) . . ?
C28 C27 H60 111(4) . . ?
C26 C27 H60 107(4) . . ?
H59 C27 H60 114(6) . . ?
C27 C28 H61 107.3(4) . . ?
C27 C28 H62 113(4) . . ?
H61 C28 H62 105(4) . . ?
C27 C28 H63 113(4) . . ?
H61 C28 H63 109(4) . . ?
H62 C28 H63 111(6) . . ?
C30 C29 N2 116.2(3) . . ?
C30 C29 H64 114(4) . . ?
N2 C29 H64 106(4) . . ?
C30 C29 H65 112(4) . . ?
N2 C29 H65 106(4) . . ?
H64 C29 H65 102(5) . . ?
C31 C30 C29 109.6(3) . . ?
C31 C30 H66 108(4) . . ?
C29 C30 H66 103(4) . . ?
C31 C30 H67 112(4) . . ?
C29 C30 H67 113(4) . . ?
H66 C30 H67 111(6) . . ?
C30 C31 C32 111.7(3) . . ?
C30 C31 H68 112(4) . . ?
C32 C31 H68 107(4) . . ?
C30 C31 H69 107(4) . . ?
C32 C31 H69 111(4) . . ?
H68 C31 H69 108(6) . . ?
H68 C31 H70 134(4) . . ?
H69 C31 H70 101(5) . . ?
H68 C31 H72 95(4) . . ?
H69 C31 H72 135(4) . . ?
H70 C31 H72 41(2) . . ?
H70 C32 H71 110(6) . . ?
H70 C32 H72 112(5) . . ?
H71 C32 H72 104(5) . . ?