#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/33/4333371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333371
loop_
_publ_author_name
'Przychodzeń, Paweł'
'Pełka, Robert'
'Lewiński, Krzysztof'
'Supel, Justyna'
'Rams, Michał'
'Tomala, Krzysztof'
'Sieklucka, Barbara'
_publ_section_title
;
 Tuning of Magnetic Properties of Polynuclear
 Lanthanide(III)−Octacyanotungstate(V) Systems: 
 Determination of Ligand-Field Parameters and Exchange Interaction
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8924
_journal_page_last               8938
_journal_paper_doi               10.1021/ic700795q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'(C21 H31 N5 O5 Tm), (C8 N8 W), (C3 H7 N O), 4(H2 O)'
_chemical_formula_sum            'C32 H46 N14 O10 Tm W'
_chemical_formula_weight         1139.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.9810(2)
_cell_length_b                   20.2360(1)
_cell_length_c                   26.1510(2)
_cell_measurement_temperature    100(1)
_cell_volume                     17341.77(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with the κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37243
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.751
_exptl_absorpt_correction_T_max  0.7636
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN; Otwinowski & Minor, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.000065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         19732
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+41.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                16377
_reflns_number_total             19732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700795qsup1.cif
_cod_data_source_block           pp31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        17341.83(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.743607(4) 0.992890(6) 0.007154(5) 0.00888(4) Uani 1 1 d . . .
C101 C 0.76049(10) 1.08999(18) 0.03774(15) 0.0171(8) Uani 1 1 d . . .
N101 N 0.76873(10) 1.14171(16) 0.05467(15) 0.0281(8) Uani 1 1 d . . .
C102 C 0.76549(10) 0.91019(17) -0.03547(14) 0.0141(7) Uani 1 1 d . . .
N102 N 0.77574(9) 0.86567(14) -0.05784(12) 0.0173(7) Uani 1 1 d . . .
C103 C 0.80244(10) 1.01852(17) -0.01775(14) 0.0158(7) Uani 1 1 d . . .
N103 N 0.83348(9) 1.03253(16) -0.03110(13) 0.0235(7) Uani 1 1 d . . .
C104 C 0.72270(10) 0.90630(17) 0.04691(14) 0.0139(7) Uani 1 1 d . . .
N104 N 0.71236(9) 0.86034(15) 0.06761(12) 0.0185(7) Uani 1 1 d . . .
C105 C 0.69354(10) 1.03342(17) 0.04414(14) 0.0159(7) Uani 1 1 d . . .
N105 N 0.66703(9) 1.05698(15) 0.06264(13) 0.0206(7) Uani 1 1 d . . .
C106 C 0.68973(10) 0.95360(16) -0.03714(14) 0.0129(7) Uani 1 1 d . . .
N106 N 0.66075(9) 0.93245(14) -0.06018(13) 0.0202(7) Uani 1 1 d . . .
C107 C 0.78353(10) 0.97736(16) 0.07695(14) 0.0139(7) Uani 1 1 d . . .
N107 N 0.80349(9) 0.97312(15) 0.11573(13) 0.0213(7) Uani 1 1 d . . .
C108 C 0.72527(10) 1.06174(17) -0.05513(14) 0.0151(7) Uani 1 1 d . . .
N108 N 0.71467(10) 1.10033(16) -0.08549(13) 0.0231(7) Uani 1 1 d . . .
W2 W 0.5000 0.982682(9) 0.2500 0.00979(5) Uani 1 2 d S . .
C201 C 0.53299(10) 1.01923(17) 0.18882(14) 0.0153(7) Uani 1 1 d . . .
N201 N 0.55062(9) 1.03999(15) 0.15686(13) 0.0214(7) Uani 1 1 d . . .
C202 C 0.56157(11) 0.94592(17) 0.27040(14) 0.0151(7) Uani 1 1 d . . .
N202 N 0.59405(10) 0.92581(16) 0.28087(13) 0.0234(7) Uani 1 1 d . . .
C203 C 0.50390(11) 0.90128(18) 0.19741(14) 0.0164(8) Uani 1 1 d . . .
N203 N 0.50571(10) 0.85816(15) 0.16941(13) 0.0247(8) Uani 1 1 d . . .
C204 C 0.53383(10) 1.06516(18) 0.28572(14) 0.0162(8) Uani 1 1 d . . .
N204 N 0.55077(9) 1.10998(16) 0.30503(14) 0.0244(8) Uani 1 1 d . . .
W3 W 0.5000 0.518457(9) 0.2500 0.01155(5) Uani 1 2 d S . .
C301 C 0.50352(11) 0.59969(18) 0.19757(15) 0.0182(8) Uani 1 1 d . . .
N301 N 0.50478(11) 0.64268(16) 0.16930(14) 0.0298(8) Uani 1 1 d . . .
C302 C 0.53464(11) 0.48422(17) 0.18917(16) 0.0202(8) Uani 1 1 d . . .
N302 N 0.55324(10) 0.46915(16) 0.15624(14) 0.0269(8) Uani 1 1 d . . .
C303 C 0.56148(11) 0.55445(19) 0.27074(15) 0.0212(8) Uani 1 1 d . . .
N303 N 0.59452(10) 0.57283(18) 0.28119(14) 0.0322(9) Uani 1 1 d . . .
C304 C 0.53180(12) 0.4353(2) 0.28717(17) 0.0274(9) Uani 1 1 d . . .
N304 N 0.54599(12) 0.3894(2) 0.30753(17) 0.0463(12) Uani 1 1 d . . .
Tm Tm 0.724737(4) 0.729888(7) 0.216099(6) 0.01056(4) Uani 1 1 d . . .
N111 N 0.79087(9) 0.78698(15) 0.21996(13) 0.0209(7) Uani 1 1 d . . .
N121 N 0.78069(9) 0.66086(14) 0.19217(11) 0.0161(6) Uani 1 1 d . . .
N131 N 0.70276(9) 0.61895(14) 0.18313(11) 0.0155(6) Uani 1 1 d . . .
C111 C 0.79395(12) 0.85174(19) 0.23206(17) 0.0264(9) Uani 1 1 d . . .
H111 H 0.7715 0.8725 0.2435 0.032 Uiso 1 1 calc R . .
C112 C 0.82845(13) 0.8889(2) 0.22845(18) 0.0317(10) Uani 1 1 d . . .
H112 H 0.8294 0.9334 0.2374 0.038 Uiso 1 1 calc R . .
C113 C 0.86125(13) 0.8582(2) 0.21126(17) 0.0346(11) Uani 1 1 d . . .
H113 H 0.8846 0.8823 0.2069 0.042 Uiso 1 1 calc R . .
C114 C 0.85972(12) 0.7916(2) 0.20040(16) 0.0313(10) Uani 1 1 d . . .
H114 H 0.8824 0.7701 0.1900 0.038 Uiso 1 1 calc R . .
C115 C 0.82359(11) 0.75629(19) 0.20515(15) 0.0212(8) Uani 1 1 d . . .
C121 C 0.81949(11) 0.6847(2) 0.19558(14) 0.0221(9) Uani 1 1 d . . .
C122 C 0.85288(13) 0.6443(2) 0.19166(16) 0.0303(10) Uani 1 1 d . . .
H122 H 0.8791 0.6619 0.1941 0.036 Uiso 1 1 calc R . .
C123 C 0.84675(14) 0.5787(2) 0.18418(17) 0.0352(11) Uani 1 1 d . . .
H123 H 0.8689 0.5509 0.1817 0.042 Uiso 1 1 calc R . .
C124 C 0.80773(14) 0.5529(2) 0.18020(17) 0.0336(11) Uani 1 1 d . . .
H124 H 0.8034 0.5078 0.1753 0.040 Uiso 1 1 calc R . .
C125 C 0.77475(12) 0.59557(18) 0.18368(14) 0.0211(8) Uani 1 1 d . . .
C131 C 0.73163(13) 0.57261(17) 0.17745(14) 0.0210(8) Uani 1 1 d . . .
C132 C 0.72166(15) 0.50729(19) 0.16543(16) 0.0295(10) Uani 1 1 d . . .
H132 H 0.7420 0.4764 0.1620 0.035 Uiso 1 1 calc R . .
C133 C 0.68158(16) 0.4891(2) 0.15873(17) 0.0379(12) Uani 1 1 d . . .
H133 H 0.6744 0.4457 0.1502 0.046 Uiso 1 1 calc R . .
C134 C 0.65170(14) 0.5352(2) 0.16459(16) 0.0315(10) Uani 1 1 d . . .
H134 H 0.6243 0.5235 0.1607 0.038 Uiso 1 1 calc R . .
C135 C 0.66387(12) 0.5999(2) 0.17652(15) 0.0240(9) Uani 1 1 d . . .
H135 H 0.6438 0.6313 0.1800 0.029 Uiso 1 1 calc R . .
O41 O 0.70553(7) 0.83687(12) 0.19513(10) 0.0173(5) Uani 1 1 d . . .
C41 C 0.67432(11) 0.87128(18) 0.18730(15) 0.0191(8) Uani 1 1 d . . .
H41 H 0.6491 0.8503 0.1852 0.023 Uiso 1 1 calc R . .
N41 N 0.67499(10) 0.93590(15) 0.18187(12) 0.0196(7) Uani 1 1 d . . .
C42 C 0.63723(13) 0.9745(2) 0.17476(17) 0.0305(10) Uani 1 1 d . . .
H42A H 0.6142 0.9451 0.1716 0.046 Uiso 1 1 calc R . .
H42B H 0.6368 1.0007 0.1441 0.046 Uiso 1 1 calc R . .
H42C H 0.6359 1.0030 0.2039 0.046 Uiso 1 1 calc R . .
C43 C 0.71365(12) 0.97112(19) 0.18559(18) 0.0304(10) Uani 1 1 d . . .
H43A H 0.7229 0.9798 0.2211 0.046 Uiso 1 1 calc R . .
H43B H 0.7101 1.0122 0.1672 0.046 Uiso 1 1 calc R . .
H43C H 0.7335 0.9447 0.1709 0.046 Uiso 1 1 calc R . .
O51 O 0.65848(7) 0.72783(13) 0.23116(10) 0.0192(6) Uani 1 1 d . . .
C51 C 0.64251(12) 0.73138(19) 0.27252(16) 0.0229(9) Uani 1 1 d . . .
H51 H 0.6593 0.7244 0.3031 0.027 Uiso 1 1 calc R . .
N51 N 0.60437(10) 0.74399(15) 0.27574(16) 0.0297(9) Uani 1 1 d . . .
C52 C 0.57594(14) 0.7537(2) 0.2306(3) 0.0507(15) Uani 1 1 d . . .
H52A H 0.5704 0.8001 0.2261 0.076 Uiso 1 1 calc R . .
H52B H 0.5510 0.7307 0.2345 0.076 Uiso 1 1 calc R . .
H52C H 0.5874 0.7370 0.2010 0.076 Uiso 1 1 calc R . .
C53 C 0.58863(18) 0.7476(3) 0.3257(3) 0.0594(18) Uani 1 1 d . . .
H53A H 0.5710 0.7106 0.3295 0.089 Uiso 1 1 calc R . .
H53B H 0.5735 0.7879 0.3278 0.089 Uiso 1 1 calc R . .
H53C H 0.6110 0.7468 0.3526 0.089 Uiso 1 1 calc R . .
Tm2 Tm 0.526974(4) 0.748144(7) 0.478628(6) 0.01011(4) Uani 1 1 d . . .
N211 N 0.45782(8) 0.69997(14) 0.47061(12) 0.0150(6) Uani 1 1 d . A .
N221 N 0.47074(8) 0.82883(14) 0.45858(11) 0.0130(6) Uani 1 1 d . A .
N231 N 0.54893(9) 0.85862(14) 0.45122(11) 0.0136(6) Uani 1 1 d . A .
C231 C 0.52229(10) 0.90970(17) 0.44679(14) 0.0143(7) Uani 1 1 d . . .
C232 C 0.53430(11) 0.97246(18) 0.43364(15) 0.0196(8) Uani 1 1 d . A .
H232 H 0.5155 1.0069 0.4309 0.024 Uiso 1 1 calc R . .
C233 C 0.57425(12) 0.98402(18) 0.42452(15) 0.0223(8) Uani 1 1 d . . .
H233 H 0.5827 1.0261 0.4162 0.027 Uiso 1 1 calc R A .
C234 C 0.60118(11) 0.93170(18) 0.42798(16) 0.0216(8) Uani 1 1 d . A .
H234 H 0.6280 0.9376 0.4211 0.026 Uiso 1 1 calc R . .
C235 C 0.58754(11) 0.87028(17) 0.44182(15) 0.0179(8) Uani 1 1 d . . .
H235 H 0.6060 0.8353 0.4448 0.021 Uiso 1 1 calc R A .
C221 C 0.43143(10) 0.81017(18) 0.45934(14) 0.0157(7) Uani 1 1 d . . .
C222 C 0.40008(11) 0.85654(19) 0.45904(16) 0.0223(9) Uani 1 1 d . A .
H222 H 0.3732 0.8429 0.4599 0.027 Uiso 1 1 calc R . .
C223 C 0.40940(11) 0.92261(19) 0.45746(16) 0.0236(9) Uani 1 1 d . . .
H223 H 0.3891 0.9542 0.4588 0.028 Uiso 1 1 calc R A .
C224 C 0.44909(11) 0.94190(18) 0.45383(14) 0.0196(8) Uani 1 1 d . A .
H224 H 0.4556 0.9864 0.4512 0.023 Uiso 1 1 calc R . .
C211 C 0.45252(11) 0.63408(18) 0.47019(16) 0.0204(8) Uani 1 1 d . . .
H211 H 0.4753 0.6075 0.4781 0.024 Uiso 1 1 calc R A .
C212 C 0.41507(12) 0.60360(19) 0.45863(16) 0.0241(9) Uani 1 1 d . A .
H212 H 0.4128 0.5578 0.4589 0.029 Uiso 1 1 calc R . .
C213 C 0.38116(11) 0.6429(2) 0.44669(16) 0.0249(9) Uani 1 1 d . . .
H213 H 0.3556 0.6240 0.4383 0.030 Uiso 1 1 calc R A .
C214 C 0.38570(11) 0.7107(2) 0.44731(15) 0.0216(8) Uani 1 1 d . A .
H214 H 0.3631 0.7380 0.4397 0.026 Uiso 1 1 calc R . .
C225 C 0.47936(10) 0.89379(16) 0.45417(13) 0.0134(7) Uani 1 1 d . A .
C215 C 0.42425(11) 0.73797(18) 0.45943(14) 0.0161(7) Uani 1 1 d . A .
O61 O 0.59570(7) 0.74847(11) 0.50537(10) 0.0173(6) Uani 1 1 d . A .
C61 C 0.61781(11) 0.72715(18) 0.54407(15) 0.0194(8) Uani 1 1 d . . .
H61 H 0.6050 0.7093 0.5708 0.023 Uiso 1 1 calc R A .
N61 N 0.65789(9) 0.72853(15) 0.54912(13) 0.0203(7) Uani 1 1 d . A .
C62 C 0.67995(14) 0.7591(3) 0.5101(2) 0.0465(13) Uani 1 1 d . . .
H62A H 0.6609 0.7795 0.4844 0.070 Uiso 1 1 calc R A .
H62B H 0.6952 0.7260 0.4943 0.070 Uiso 1 1 calc R . .
H62C H 0.6983 0.7920 0.5259 0.070 Uiso 1 1 calc R . .
C63 C 0.68224(13) 0.6989(2) 0.5935(2) 0.0411(12) Uani 1 1 d . . .
H63A H 0.6645 0.6827 0.6173 0.062 Uiso 1 1 calc R A .
H63B H 0.7002 0.7317 0.6101 0.062 Uiso 1 1 calc R . .
H63C H 0.6980 0.6630 0.5821 0.062 Uiso 1 1 calc R . .
O71A O 0.54383(18) 0.6455(3) 0.4495(2) 0.0143(16) Uiso 0.569(7) 1 d PD A 1
C71A C 0.5747(2) 0.6149(3) 0.4366(3) 0.0196(16) Uiso 0.569(7) 1 d PD A 1
H71A H 0.5989 0.6382 0.4355 0.029 Uiso 0.569(7) 1 calc PR A 1
N71A N 0.57398(19) 0.5526(3) 0.4249(2) 0.0186(14) Uiso 0.569(7) 1 d PD A 1
C72A C 0.6105(2) 0.5178(4) 0.4107(3) 0.0276(18) Uiso 0.569(7) 1 d PD A 1
H72A H 0.6336 0.5283 0.4351 0.041 Uiso 0.569(7) 1 calc PR A 1
H72B H 0.6159 0.5315 0.3769 0.041 Uiso 0.569(7) 1 calc PR A 1
H72C H 0.6058 0.4709 0.4107 0.041 Uiso 0.569(7) 1 calc PR A 1
C73A C 0.5368(2) 0.5144(4) 0.4273(3) 0.0286(19) Uiso 0.569(7) 1 d PD A 1
H73A H 0.5299 0.5142 0.4620 0.043 Uiso 0.569(7) 1 calc PR A 1
H73B H 0.5412 0.4698 0.4165 0.043 Uiso 0.569(7) 1 calc PR A 1
H73C H 0.5150 0.5339 0.4049 0.043 Uiso 0.569(7) 1 calc PR A 1
O71B O 0.5502(2) 0.6540(4) 0.4423(3) 0.016(2) Uiso 0.431(7) 1 d PD A 2
C71B C 0.5554(3) 0.5940(5) 0.4326(4) 0.023(2) Uiso 0.431(7) 1 d PD A 2
H71B H 0.5336 0.5654 0.4346 0.035 Uiso 0.431(7) 1 calc PR A 2
N71B N 0.5890(2) 0.5694(4) 0.4201(3) 0.0150(17) Uiso 0.431(7) 1 d PD A 2
C72B C 0.5949(3) 0.5004(5) 0.4113(4) 0.023(2) Uiso 0.431(7) 1 d PD A 2
H72D H 0.6120 0.4820 0.4400 0.034 Uiso 0.431(7) 1 calc PR A 2
H72E H 0.6077 0.4947 0.3805 0.034 Uiso 0.431(7) 1 calc PR A 2
H72F H 0.5690 0.4784 0.4078 0.034 Uiso 0.431(7) 1 calc PR A 2
C73B C 0.6250(3) 0.6115(5) 0.4176(4) 0.028(2) Uiso 0.431(7) 1 d PD A 2
H73D H 0.6346 0.6270 0.4515 0.041 Uiso 0.431(7) 1 calc PR A 2
H73E H 0.6178 0.6486 0.3955 0.041 Uiso 0.431(7) 1 calc PR A 2
H73F H 0.6461 0.5865 0.4041 0.041 Uiso 0.431(7) 1 calc PR A 2
N91 N 0.06925(11) 0.74448(15) 0.18532(14) 0.0255(8) Uani 1 1 d . . .
O91 O 0.13582(10) 0.72665(16) 0.17651(15) 0.0448(9) Uani 1 1 d . . .
C91 C 0.10144(14) 0.7064(2) 0.18250(17) 0.0327(10) Uani 1 1 d . . .
H91 H 0.0979 0.6610 0.1852 0.039 Uiso 1 1 calc R . .
C92 C 0.02927(15) 0.7170(3) 0.1897(2) 0.0511(14) Uani 1 1 d . . .
H92A H 0.0117 0.7256 0.1586 0.077 Uiso 1 1 calc R . .
H92B H 0.0181 0.7371 0.2182 0.077 Uiso 1 1 calc R . .
H92C H 0.0316 0.6702 0.1951 0.077 Uiso 1 1 calc R . .
C93 C 0.07167(14) 0.8159(2) 0.17989(17) 0.0318(10) Uani 1 1 d . . .
H93A H 0.0997 0.8294 0.1848 0.048 Uiso 1 1 calc R . .
H93B H 0.0571 0.8368 0.2052 0.048 Uiso 1 1 calc R . .
H93C H 0.0598 0.8285 0.1461 0.048 Uiso 1 1 calc R . .
N81 N 0.15796(9) 0.77031(15) 0.43491(13) 0.0195(7) Uani 1 1 d . . .
O81 O 0.09137(8) 0.73913(13) 0.42312(11) 0.0242(6) Uani 1 1 d . . .
C81 C 0.12829(11) 0.72591(18) 0.42994(14) 0.0177(8) Uani 1 1 d . . .
H81 H 0.1357 0.6816 0.4317 0.021 Uiso 1 1 calc R . .
C82 C 0.15012(13) 0.84061(18) 0.43104(16) 0.0272(9) Uani 1 1 d . . .
H82A H 0.1212 0.8484 0.4284 0.041 Uiso 1 1 calc R . .
H82B H 0.1608 0.8577 0.4010 0.041 Uiso 1 1 calc R . .
H82C H 0.1632 0.8624 0.4611 0.041 Uiso 1 1 calc R . .
C83 C 0.20046(13) 0.7494(2) 0.4424(2) 0.0385(12) Uani 1 1 d . . .
H83A H 0.2018 0.7021 0.4446 0.058 Uiso 1 1 calc R . .
H83B H 0.2136 0.7683 0.4737 0.058 Uiso 1 1 calc R . .
H83C H 0.2141 0.7641 0.4139 0.058 Uiso 1 1 calc R . .
O11 O 0.72913(8) 0.79158(13) 0.29203(10) 0.0202(6) Uani 1 1 d D . .
H11A H 0.7263(13) 0.7693(18) 0.3178(12) 0.030 Uiso 1 1 d D . .
H11B H 0.7118(10) 0.8194(16) 0.2924(17) 0.030 Uiso 1 1 d D . .
O12 O 0.73511(8) 0.65821(12) 0.28452(10) 0.0183(6) Uani 1 1 d D . .
H12A H 0.7558(8) 0.6502(19) 0.3033(14) 0.027 Uiso 1 1 d D . .
H12B H 0.7184(9) 0.6306(16) 0.2908(17) 0.027 Uiso 1 1 d D . .
O13 O 0.71382(8) 0.73954(11) 0.12690(10) 0.0145(5) Uani 1 1 d D . .
H13A H 0.7128(12) 0.7738(11) 0.1111(14) 0.022 Uiso 1 1 d D . .
H13B H 0.7177(12) 0.7086(13) 0.1081(13) 0.022 Uiso 1 1 d D . .
O21 O 0.52746(8) 0.81087(12) 0.55149(10) 0.0166(5) Uani 1 1 d D A .
H21A H 0.5088(8) 0.8282(18) 0.5634(16) 0.025 Uiso 1 1 d D . .
H21B H 0.5472(8) 0.8349(17) 0.5554(17) 0.025 Uiso 1 1 d D . .
O22 O 0.52968(8) 0.67095(13) 0.54472(11) 0.0199(6) Uani 1 1 d D A .
H22A H 0.5108(9) 0.667(2) 0.5619(15) 0.030 Uiso 1 1 d D . .
H22B H 0.5447(10) 0.6398(15) 0.5477(17) 0.030 Uiso 1 1 d D . .
O23 O 0.51370(9) 0.74990(12) 0.39154(10) 0.0183(6) Uani 1 1 d D A .
H23A H 0.5079(12) 0.7815(13) 0.3723(13) 0.027 Uiso 1 1 d D . .
H23B H 0.5085(13) 0.7177(12) 0.3744(14) 0.027 Uiso 1 1 d D . .
O31 O 0.18209(9) 0.06120(15) 0.29741(12) 0.0316(7) Uani 1 1 d D . .
H31A H 0.1571(6) 0.067(2) 0.2907(18) 0.047 Uiso 1 1 d D . .
H31B H 0.1832(13) 0.042(2) 0.3247(12) 0.047 Uiso 1 1 d D . .
O32 O 0.20713(9) 0.25440(12) 0.38454(11) 0.0249(6) Uani 1 1 d D . .
H32A H 0.2094(14) 0.2889(13) 0.4017(15) 0.037 Uiso 1 1 d D . .
H32B H 0.2184(13) 0.2269(16) 0.4043(15) 0.037 Uiso 1 1 d D . .
O33 O 0.17732(8) 0.39046(13) 0.30855(11) 0.0214(6) Uani 1 1 d D . .
H33A H 0.1536(7) 0.398(2) 0.2994(15) 0.032 Uiso 1 1 d D . .
H33B H 0.1799(12) 0.388(2) 0.3402(7) 0.032 Uiso 1 1 d D . .
O34 O 0.08581(9) 0.60201(17) 0.07679(14) 0.0419(9) Uani 1 1 d D . .
H34A H 0.0788(15) 0.581(2) 0.1008(15) 0.063 Uiso 1 1 d D . .
H34B H 0.1100(7) 0.594(3) 0.075(2) 0.063 Uiso 1 1 d D . .
O35 O 0.03764(8) 0.63749(13) 0.41325(11) 0.0214(6) Uani 1 1 d D . .
H35A H 0.0357(13) 0.627(2) 0.3832(9) 0.032 Uiso 1 1 d D . .
H35B H 0.0549(10) 0.6667(16) 0.4180(16) 0.032 Uiso 1 1 d D . .
O36 O 0.08474(9) 0.93043(15) 0.06130(13) 0.0337(7) Uani 1 1 d D . .
H36A H 0.0790(14) 0.944(2) 0.0889(12) 0.050 Uiso 1 1 d D . .
H36B H 0.1067(9) 0.944(2) 0.0551(18) 0.050 Uiso 1 1 d D . .
O37 O 0.19421(10) 0.64125(18) 0.15894(15) 0.0467(10) Uani 1 1 d D . .
H37A H 0.1752(12) 0.665(2) 0.164(2) 0.070 Uiso 1 1 d D . .
H37B H 0.1904(17) 0.628(3) 0.1296(11) 0.070 Uiso 1 1 d D . .
O38 O 0.03500(9) 0.83921(17) 0.40543(12) 0.0368(8) Uani 1 1 d D . .
H38A H 0.0344(16) 0.848(2) 0.3748(9) 0.055 Uiso 1 1 d D . .
H38B H 0.0533(12) 0.811(2) 0.4096(19) 0.055 Uiso 1 1 d D . .
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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C107 W1 C106 142.13(13) . .
C107 W1 C105 95.80(13) . .
C106 W1 C105 75.91(13) . .
C107 W1 C101 73.28(13) . .
C106 W1 C101 133.80(12) . .
C105 W1 C101 70.70(13) . .
C107 W1 C108 145.16(12) . .
C106 W1 C108 72.07(12) . .
C105 W1 C108 86.01(13) . .
C101 W1 C108 74.60(13) . .
C107 W1 C103 78.91(13) . .
C106 W1 C103 129.34(13) . .
C105 W1 C103 142.45(13) . .
C101 W1 C103 72.21(13) . .
C108 W1 C103 78.78(13) . .
C107 W1 C102 96.64(13) . .
C106 W1 C102 75.10(12) . .
C105 W1 C102 146.34(12) . .
C101 W1 C102 142.95(13) . .
C108 W1 C102 100.89(14) . .
C103 W1 C102 70.86(13) . .
C107 W1 C104 71.05(12) . .
C106 W1 C104 71.08(13) . .
C105 W1 C104 78.12(13) . .
C101 W1 C104 129.15(14) . .
C108 W1 C104 142.40(12) . .
C103 W1 C104 132.21(13) . .
C102 W1 C104 76.60(13) . .
N101 C101 W1 178.4(4) . .
N102 C102 W1 177.7(3) . .
N103 C103 W1 179.5(4) . .
N104 C104 W1 178.8(3) . .
N105 C105 W1 177.5(3) . .
N106 C106 W1 179.1(3) . .
N107 C107 W1 174.8(3) . .
N108 C108 W1 175.6(3) . .
C203 W2 C203 80.55(19) . 2_655
C203 W2 C204 143.11(13) . .
C203 W2 C204 112.27(14) 2_655 .
C203 W2 C204 112.27(14) . 2_655
C203 W2 C204 143.11(13) 2_655 2_655
C204 W2 C204 78.85(19) . 2_655
C203 W2 C201 73.67(13) . .
C203 W2 C201 143.39(13) 2_655 .
C204 W2 C201 77.14(13) . .
C204 W2 C201 72.22(13) 2_655 .
C203 W2 C201 143.39(13) . 2_655
C203 W2 C201 73.67(13) 2_655 2_655
C204 W2 C201 72.22(13) . 2_655
C204 W2 C201 77.14(13) 2_655 2_655
C201 W2 C201 140.03(18) . 2_655
C203 W2 C202 76.93(13) . .
C203 W2 C202 72.75(13) 2_655 .
C204 W2 C202 74.66(13) . .
C204 W2 C202 142.54(13) 2_655 .
C201 W2 C202 76.38(13) . .
C201 W2 C202 118.01(13) 2_655 .
C203 W2 C202 72.75(13) . 2_655
C203 W2 C202 76.93(13) 2_655 2_655
C204 W2 C202 142.54(13) . 2_655
C204 W2 C202 74.66(13) 2_655 2_655
C201 W2 C202 118.01(13) . 2_655
C201 W2 C202 76.38(13) 2_655 2_655
C202 W2 C202 139.93(18) . 2_655
N201 C201 W2 178.5(3) . .
N202 C202 W2 179.2(4) . .
N203 C203 W2 179.6(4) . .
N204 C204 W2 177.9(3) . .
C301 W3 C301 80.4(2) 2_655 .
C301 W3 C304 145.60(14) 2_655 2_655
C301 W3 C304 111.55(16) . 2_655
C301 W3 C304 111.55(16) 2_655 .
C301 W3 C304 145.60(14) . .
C304 W3 C304 77.4(2) 2_655 .
C301 W3 C303 72.53(14) 2_655 .
C301 W3 C303 77.66(14) . .
C304 W3 C303 140.35(15) 2_655 .
C304 W3 C303 75.83(15) . .
C301 W3 C303 77.66(14) 2_655 2_655
C301 W3 C303 72.53(14) . 2_655
C304 W3 C303 75.83(15) 2_655 2_655
C304 W3 C303 140.35(15) . 2_655
C303 W3 C303 140.7(2) . 2_655
C301 W3 C302 141.28(14) 2_655 .
C301 W3 C302 72.94(14) . .
C304 W3 C302 71.96(14) 2_655 .
C304 W3 C302 79.18(15) . .
C303 W3 C302 74.69(14) . .
C303 W3 C302 118.58(15) 2_655 .
C301 W3 C302 72.94(14) 2_655 2_655
C301 W3 C302 141.28(14) . 2_655
C304 W3 C302 79.18(15) 2_655 2_655
C304 W3 C302 71.96(14) . 2_655
C303 W3 C302 118.58(15) . 2_655
C303 W3 C302 74.69(14) 2_655 2_655
C302 W3 C302 142.83(18) . 2_655
N301 C301 W3 178.9(4) . .
N302 C302 W3 176.7(3) . .
N303 C303 W3 178.8(4) . .
N304 C304 W3 175.1(4) . .
O51 Tm O12 85.12(9) . .
O51 Tm O41 79.28(9) . .
O12 Tm O41 142.26(9) . .
O51 Tm O13 97.62(9) . .
O12 Tm O13 145.64(9) . .
O41 Tm O13 71.06(8) . .
O51 Tm O11 80.24(9) . .
O12 Tm O11 71.71(9) . .
O41 Tm O11 71.89(9) . .
O13 Tm O11 142.61(9) . .
O51 Tm N121 143.42(10) . .
O12 Tm N121 77.81(10) . .
O41 Tm N121 132.01(9) . .
O13 Tm N121 80.09(9) . .
O11 Tm N121 123.04(10) . .
O51 Tm N111 150.47(10) . .
O12 Tm N111 102.18(10) . .
O41 Tm N111 77.71(9) . .
O13 Tm N111 92.17(10) . .
O11 Tm N111 75.20(10) . .
N121 Tm N111 65.71(10) . .
O51 Tm N131 78.12(10) . .
O12 Tm N131 73.25(9) . .
O41 Tm N131 134.83(9) . .
O13 Tm N131 73.85(9) . .
O11 Tm N131 139.98(10) . .
N121 Tm N131 66.10(10) . .
N111 Tm N131 131.41(10) . .
C115 N111 C111 118.4(3) . .
C115 N111 Tm 120.7(2) . .
C111 N111 Tm 120.6(3) . .
C125 N121 C121 118.4(3) . .
C125 N121 Tm 120.0(2) . .
C121 N121 Tm 120.7(2) . .
C135 N131 C131 117.6(3) . .
C135 N131 Tm 123.1(3) . .
C131 N131 Tm 118.8(2) . .
N111 C111 C112 123.8(4) . .
N111 C111 H111 118.1 . .
C112 C111 H111 118.1 . .
C113 C112 C111 117.7(4) . .
C113 C112 H112 121.1 . .
C111 C112 H112 121.1 . .
C112 C113 C114 120.1(4) . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C113 C114 C115 119.3(4) . .
C113 C114 H114 120.3 . .
C115 C114 H114 120.3 . .
N111 C115 C114 120.6(4) . .
N111 C115 C121 116.3(3) . .
C114 C115 C121 123.1(4) . .
N121 C121 C122 122.4(4) . .
N121 C121 C115 115.3(3) . .
C122 C121 C115 122.3(4) . .
C123 C122 C121 118.9(4) . .
C123 C122 H122 120.6 . .
C121 C122 H122 120.6 . .
C122 C123 C124 120.3(4) . .
C122 C123 H123 119.9 . .
C124 C123 H123 119.9 . .
C123 C124 C125 119.1(4) . .
C123 C124 H124 120.5 . .
C125 C124 H124 120.5 . .
N121 C125 C124 121.0(4) . .
N121 C125 C131 116.3(3) . .
C124 C125 C131 122.7(4) . .
N131 C131 C132 122.1(4) . .
N131 C131 C125 116.5(3) . .
C132 C131 C125 121.4(4) . .
C133 C132 C131 119.1(4) . .
C133 C132 H132 120.4 . .
C131 C132 H132 120.4 . .
C132 C133 C134 119.9(4) . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C133 C134 C135 117.9(4) . .
C133 C134 H134 121.0 . .
C135 C134 H134 121.0 . .
N131 C135 C134 123.4(4) . .
N131 C135 H135 118.3 . .
C134 C135 H135 118.3 . .
C41 O41 Tm 140.1(2) . .
O41 C41 N41 123.5(4) . .
O41 C41 H41 118.3 . .
N41 C41 H41 118.3 . .
C41 N41 C43 120.3(3) . .
C41 N41 C42 121.3(3) . .
C43 N41 C42 118.3(3) . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C51 O51 Tm 130.9(2) . .
O51 C51 N51 124.8(4) . .
O51 C51 H51 117.6 . .
N51 C51 H51 117.6 . .
C51 N51 C52 121.5(4) . .
C51 N51 C53 120.9(5) . .
C52 N51 C53 117.6(4) . .
N51 C52 H52A 109.5 . .
N51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N51 C53 H53A 109.5 . .
N51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O23 Tm2 O21 144.01(9) . .
O23 Tm2 O61 112.18(10) . .
O21 Tm2 O61 80.25(9) . .
O23 Tm2 O71B 68.5(2) . .
O21 Tm2 O71B 146.4(2) . .
O61 Tm2 O71B 76.4(2) . .
O23 Tm2 O71A 73.09(16) . .
O21 Tm2 O71A 142.80(16) . .
O61 Tm2 O71A 80.58(16) . .
O71B Tm2 O71A 8.6(3) . .
O23 Tm2 O22 138.03(9) . .
O21 Tm2 O22 75.97(10) . .
O61 Tm2 O22 79.73(9) . .
O71B Tm2 O22 76.3(2) . .
O71A Tm2 O22 69.43(17) . .
O23 Tm2 N211 81.32(10) . .
O21 Tm2 N211 102.10(10) . .
O61 Tm2 N211 153.97(9) . .
O71B Tm2 N211 89.2(2) . .
O71A Tm2 N211 82.57(17) . .
O22 Tm2 N211 75.83(9) . .
O23 Tm2 N231 74.07(9) . .
O21 Tm2 N231 76.45(9) . .
O61 Tm2 N231 76.99(9) . .
O71B Tm2 N231 120.4(2) . .
O71A Tm2 N231 128.95(18) . .
O22 Tm2 N231 146.38(10) . .
N211 Tm2 N231 128.96(9) . .
O23 Tm2 N221 73.91(9) . .
O21 Tm2 N221 75.28(9) . .
O61 Tm2 N221 138.68(9) . .
O71B Tm2 N221 137.2(2) . .
O71A Tm2 N221 136.59(16) . .
O22 Tm2 N221 124.35(9) . .
N211 Tm2 N221 65.19(9) . .
N231 Tm2 N221 65.28(9) . .
C211 N211 C215 117.4(3) . .
C211 N211 Tm2 120.7(2) . .
C215 N211 Tm2 121.3(2) . .
C225 N221 C221 118.9(3) . .
C225 N221 Tm2 119.9(2) . .
C221 N221 Tm2 120.5(2) . .
C235 N231 C231 118.0(3) . .
C235 N231 Tm2 121.6(2) . .
C231 N231 Tm2 120.3(2) . .
N231 C231 C232 121.4(3) . .
N231 C231 C225 116.3(3) . .
C232 C231 C225 122.3(3) . .
C231 C232 C233 120.1(3) . .
C231 C232 H232 119.9 . .
C233 C232 H232 119.9 . .
C234 C233 C232 118.5(3) . .
C234 C233 H233 120.7 . .
C232 C233 H233 120.7 . .
C233 C234 C235 118.7(4) . .
C233 C234 H234 120.6 . .
C235 C234 H234 120.6 . .
N231 C235 C234 123.2(3) . .
N231 C235 H235 118.4 . .
C234 C235 H235 118.4 . .
N221 C221 C222 121.5(3) . .
N221 C221 C215 115.4(3) . .
C222 C221 C215 123.0(3) . .
C223 C222 C221 119.1(4) . .
C223 C222 H222 120.4 . .
C221 C222 H222 120.4 . .
C222 C223 C224 119.7(3) . .
C222 C223 H223 120.2 . .
C224 C223 H223 120.2 . .
C223 C224 C225 119.1(3) . .
C223 C224 H224 120.4 . .
C225 C224 H224 120.4 . .
N211 C211 C212 123.8(3) . .
N211 C211 H211 118.1 . .
C212 C211 H211 118.1 . .
C213 C212 C211 118.2(4) . .
C213 C212 H212 120.9 . .
C211 C212 H212 120.9 . .
C214 C213 C212 119.1(3) . .
C214 C213 H213 120.4 . .
C212 C213 H213 120.4 . .
C213 C214 C215 119.5(4) . .
C213 C214 H214 120.2 . .
C215 C214 H214 120.2 . .
N221 C225 C224 121.5(3) . .
N221 C225 C231 115.7(3) . .
C224 C225 C231 122.7(3) . .
N211 C215 C214 122.0(3) . .
N211 C215 C221 115.8(3) . .
C214 C215 C221 122.3(3) . .
C61 O61 Tm2 135.1(2) . .
O61 C61 N61 124.1(4) . .
O61 C61 H61 118.0 . .
N61 C61 H61 118.0 . .
C61 N61 C62 121.0(3) . .
C61 N61 C63 121.8(4) . .
C62 N61 C63 117.2(3) . .
N61 C62 H62A 109.5 . .
N61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N61 C63 H63A 109.5 . .
N61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C71A O71A Tm2 139.3(6) . .
O71A C71A N71A 122.8(8) . .
O71A C71A H71A 118.6 . .
N71A C71A H71A 118.6 . .
C71A N71A C73A 120.0(6) . .
C71A N71A C72A 121.9(8) . .
C73A N71A C72A 118.1(6) . .
N71A C72A H72A 109.5 . .
N71A C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
N71A C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
H72B C72A H72C 109.5 . .
N71A C73A H73A 109.5 . .
N71A C73A H73B 109.5 . .
H73A C73A H73B 109.5 . .
N71A C73A H73C 109.5 . .
H73A C73A H73C 109.5 . .
H73B C73A H73C 109.5 . .
C71B O71B Tm2 160.8(8) . .
O71B C71B N71B 124.5(11) . .
O71B C71B H71B 117.8 . .
N71B C71B H71B 117.8 . .
C71B N71B C72B 123.6(10) . .
C71B N71B C73B 120.6(8) . .
C72B N71B C73B 115.7(8) . .
N71B C72B H72D 109.5 . .
N71B C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
N71B C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
N71B C73B H73D 109.5 . .
N71B C73B H73E 109.5 . .
H73D C73B H73E 109.5 . .
N71B C73B H73F 109.5 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
C91 N91 C92 121.7(4) . .
C91 N91 C93 121.4(4) . .
C92 N91 C93 116.7(4) . .
O91 C91 N91 124.7(4) . .
O91 C91 H91 117.6 . .
N91 C91 H91 117.6 . .
N91 C92 H92A 109.5 . .
N91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
N91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N91 C93 H93A 109.5 . .
N91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
N91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C81 N81 C82 122.4(3) . .
C81 N81 C83 120.4(3) . .
C82 N81 C83 117.2(3) . .
O81 C81 N81 124.8(3) . .
O81 C81 H81 117.6 . .
N81 C81 H81 117.6 . .
N81 C82 H82A 109.5 . .
N81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N81 C83 H83A 109.5 . .
N81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
Tm O11 H11A 114(3) . .
Tm O11 H11B 114(3) . .
H11A O11 H11B 103(3) . .
Tm O12 H12A 130(3) . .
Tm O12 H12B 123(3) . .
H12A O12 H12B 106(3) . .
Tm O13 H13A 125(3) . .
Tm O13 H13B 122(3) . .
H13A O13 H13B 111(4) . .
Tm2 O21 H21A 129(3) . .
Tm2 O21 H21B 112(3) . .
H21A O21 H21B 109(3) . .
Tm2 O22 H22A 121(3) . .
Tm2 O22 H22B 125(3) . .
H22A O22 H22B 112(4) . .
Tm2 O23 H23A 129(3) . .
Tm2 O23 H23B 124(3) . .
H23A O23 H23B 106(4) . .
H31A O31 H31B 102(4) . .
H32A O32 H32B 103(4) . .
H33A O33 H33B 107(4) . .
H34A O34 H34B 108(4) . .
H35A O35 H35B 108(4) . .
H36A O36 H36B 111(4) . .
H37A O37 H37B 109(4) . .
H38A O38 H38B 103(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C107 2.150(4) .
W1 C106 2.160(3) .
W1 C105 2.167(4) .
W1 C101 2.170(4) .
W1 C108 2.177(4) .
W1 C103 2.178(4) .
W1 C102 2.178(4) .
W1 C104 2.188(4) .
C101 N101 1.157(5) .
C102 N102 1.146(5) .
C103 N103 1.154(5) .
C104 N104 1.147(5) .
C105 N105 1.149(5) .
C106 N106 1.153(4) .
C107 N107 1.148(5) .
C108 N108 1.140(5) .
W2 C203 2.159(4) .
W2 C203 2.159(4) 2_655
W2 C204 2.161(4) .
W2 C204 2.161(4) 2_655
W2 C201 2.164(4) .
W2 C201 2.164(4) 2_655
W2 C202 2.172(3) .
W2 C202 2.172(3) 2_655
C201 N201 1.150(5) .
C202 N202 1.150(4) .
C203 N203 1.145(5) .
C204 N204 1.152(5) .
W3 C301 2.152(4) 2_655
W3 C301 2.152(4) .
W3 C304 2.155(4) 2_655
W3 C304 2.155(4) .
W3 C303 2.165(4) .
W3 C303 2.165(4) 2_655
W3 C302 2.174(4) .
W3 C302 2.174(4) 2_655
C301 N301 1.146(5) .
C302 N302 1.153(5) .
C303 N303 1.155(5) .
C304 N304 1.144(5) .
Tm O51 2.264(2) .
Tm O12 2.299(2) .
Tm O41 2.304(2) .
Tm O13 2.328(3) .
Tm O11 2.336(3) .
Tm N121 2.451(3) .
Tm N111 2.460(3) .
Tm N131 2.483(3) .
N111 C115 1.340(5) .
N111 C111 1.349(5) .
N121 C125 1.350(5) .
N121 C121 1.361(5) .
N131 C135 1.332(5) .
N131 C131 1.356(5) .
C111 C112 1.376(5) .
C111 H111 0.9300 .
C112 C113 1.367(7) .
C112 H112 0.9300 .
C113 C114 1.378(6) .
C113 H113 0.9300 .
C114 C115 1.406(5) .
C114 H114 0.9300 .
C115 C121 1.474(6) .
C121 C122 1.384(5) .
C122 C123 1.353(6) .
C122 H122 0.9300 .
C123 C124 1.382(6) .
C123 H123 0.9300 .
C124 C125 1.400(5) .
C124 H124 0.9300 .
C125 C131 1.488(6) .
C131 C132 1.389(5) .
C132 C133 1.364(7) .
C132 H132 0.9300 .
C133 C134 1.377(7) .
C133 H133 0.9300 .
C134 C135 1.395(6) .
C134 H134 0.9300 .
C135 H135 0.9300 .
O41 C41 1.241(4) .
C41 N41 1.316(5) .
C41 H41 0.9300 .
N41 C43 1.455(5) .
N41 C42 1.464(5) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
O51 C51 1.258(5) .
C51 N51 1.295(5) .
C51 H51 0.9300 .
N51 C52 1.436(7) .
N51 C53 1.460(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
Tm2 O23 2.270(3) .
Tm2 O21 2.288(3) .
Tm2 O61 2.295(2) .
Tm2 O71B 2.298(8) .
Tm2 O71A 2.302(6) .
Tm2 O22 2.324(3) .
Tm2 N211 2.468(3) .
Tm2 N231 2.480(3) .
Tm2 N221 2.482(3) .
N211 C211 1.345(5) .
N211 C215 1.353(4) .
N221 C225 1.353(4) .
N221 C221 1.353(4) .
N231 C235 1.344(5) .
N231 C231 1.353(4) .
C231 C232 1.385(5) .
C231 C225 1.486(5) .
C232 C233 1.385(5) .
C232 H232 0.9300 .
C233 C234 1.378(5) .
C233 H233 0.9300 .
C234 C235 1.384(5) .
C234 H234 0.9300 .
C235 H235 0.9300 .
C221 C222 1.395(5) .
C221 C215 1.480(5) .
C222 C223 1.374(5) .
C222 H222 0.9300 .
C223 C224 1.380(5) .
C223 H223 0.9300 .
C224 C225 1.394(5) .
C224 H224 0.9300 .
C211 C212 1.383(5) .
C211 H211 0.9300 .
C212 C213 1.380(6) .
C212 H212 0.9300 .
C213 C214 1.380(6) .
C213 H213 0.9300 .
C214 C215 1.389(5) .
C214 H214 0.9300 .
O61 C61 1.255(4) .
C61 N61 1.314(5) .
C61 H61 0.9300 .
N61 C62 1.456(6) .
N61 C63 1.462(5) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
O71A C71A 1.271(9) .
C71A N71A 1.297(10) .
C71A H71A 0.9300 .
N71A C73A 1.456(9) .
N71A C72A 1.480(10) .
C72A H72A 0.9600 .
C72A H72B 0.9600 .
C72A H72C 0.9600 .
C73A H73A 0.9600 .
C73A H73B 0.9600 .
C73A H73C 0.9600 .
O71B C71B 1.256(12) .
C71B N71B 1.289(13) .
C71B H71B 0.9300 .
N71B C72B 1.432(12) .
N71B C73B 1.469(12) .
C72B H72D 0.9600 .
C72B H72E 0.9600 .
C72B H72F 0.9600 .
C73B H73D 0.9600 .
C73B H73E 0.9600 .
C73B H73F 0.9600 .
N91 C91 1.321(5) .
N91 C92 1.447(6) .
N91 C93 1.455(5) .
O91 C91 1.232(6) .
C91 H91 0.9300 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
N81 C81 1.324(5) .
N81 C82 1.447(5) .
N81 C83 1.456(5) .
O81 C81 1.240(4) .
C81 H81 0.9300 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
O11 H11A 0.825(19) .
O11 H11B 0.804(18) .
O12 H12A 0.812(18) .
O12 H12B 0.814(18) .
O13 H13A 0.807(18) .
O13 H13B 0.816(18) .
O21 H21A 0.801(18) .
O21 H21B 0.810(18) .
O22 H22A 0.812(18) .
O22 H22B 0.801(18) .
O23 H23A 0.822(18) .
O23 H23B 0.798(18) .
O31 H31A 0.832(19) .
O31 H31B 0.812(19) .
O32 H32A 0.828(19) .
O32 H32B 0.820(19) .
O33 H33A 0.805(18) .
O33 H33B 0.824(18) .
O34 H34A 0.813(19) .
O34 H34B 0.819(19) .
O35 H35A 0.808(18) .
O35 H35B 0.820(18) .
O36 H36A 0.817(19) .
O36 H36B 0.810(19) .
O37 H37A 0.815(19) .
O37 H37B 0.810(19) .
O38 H38A 0.821(19) .
O38 H38B 0.828(19) .
