#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008229
loop_
_publ_author_name
'Long, De-Liang'
'Kögerler, Paul'
'Farrugia, Louis J.'
'Cronin, Leroy'
_publ_section_title
;
 Reactions of a {Mo16}-type polyoxometalate cluster with electrophiles:
 a synthetic, theoretical and magnetic investigation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1372
_journal_page_last               1380
_journal_paper_doi               10.1039/b419301f
_journal_year                    2005
_chemical_formula_moiety
'(Mo16 Co2 O60 H18 6-), 6(C6 H13 N4 +), 8(H2 O)'
_chemical_formula_sum            'C36 H112 Co2 Mo16 N24 O68'
_chemical_formula_weight         3622.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8350(6)
_cell_length_b                   25.7420(11)
_cell_length_c                   15.8150(7)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.500
_cell_volume                     5338.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'WinGX, (Farrugia, 1999)'
_computing_publication_material  'WinGX, (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44106
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.00
_refine_diff_density_min         -0.85
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+63.7728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                7163
_reflns_number_total             9752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419301f.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               7008229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
Mo1 Mo 0.31165(6) 0.48616(3) 0.95961(6) 0.0191(2) Uani 1 1 d . . .
Mo2 Mo 0.48245(6) 0.46051(3) 1.08341(6) 0.0189(2) Uani 1 1 d . . .
Mo3 Mo 0.69105(6) 0.44168(4) 1.22999(6) 0.0205(2) Uani 1 1 d . . .
Mo4 Mo 0.56092(6) 0.54876(4) 1.31146(6) 0.0230(2) Uani 1 1 d . . .
Mo5 Mo 0.09740(6) 0.52241(4) 0.82957(6) 0.0221(2) Uani 1 1 d . . .
Mo6 Mo 0.34303(6) 0.57627(4) 1.16601(6) 0.0219(2) Uani 1 1 d . . .
Mo7 Mo 0.26051(6) 0.61835(4) 0.93223(6) 0.0225(2) Uani 1 1 d . . .
Mo8 Mo 0.82506(6) 0.54839(4) 1.30735(6) 0.0232(2) Uani 1 1 d . . .
Co1 Co 0.09773(10) 0.41068(6) 0.96967(10) 0.0268(4) Uani 1 1 d . . .
O1 O 0.7649(5) 0.4698(3) 1.3314(5) 0.0269(17) Uani 1 1 d . . .
O2 O 0.6463(5) 0.3853(3) 1.2592(5) 0.0253(17) Uani 1 1 d . . .
O3 O 0.8655(5) 0.6023(3) 1.2644(5) 0.0279(17) Uani 1 1 d . . .
O4 O 0.0525(5) 0.4683(3) 0.8710(5) 0.0270(17) Uani 1 1 d . . .
O5 O 0.3301(5) 0.6667(3) 0.9034(5) 0.0291(18) Uani 1 1 d . . .
O6 O 0.5061(5) 0.5874(3) 1.1809(5) 0.0246(16) Uani 1 1 d . . .
O7 O 0.3299(5) 0.6118(3) 1.0525(5) 0.0266(17) Uani 1 1 d . . .
O8 O 0.5925(5) 0.5010(3) 1.3905(5) 0.0298(18) Uani 1 1 d . . .
O9 O 0.3401(5) 0.6313(3) 1.2245(5) 0.0284(17) Uani 1 1 d . . .
O10 O 0.8876(5) 0.5524(3) 1.4195(5) 0.0307(18) Uani 1 1 d . . .
O11 O 0.1498(5) 0.6486(3) 0.9333(5) 0.0278(17) Uani 1 1 d . . .
O12 O 0.4441(5) 0.4024(3) 1.1086(5) 0.0219(16) Uani 1 1 d . . .
O13 O 0.2220(5) 0.5503(3) 1.1443(5) 0.0273(17) Uani 1 1 d . . .
O14 O 0.2462(5) 0.4324(3) 0.9724(4) 0.0227(16) Uani 1 1 d . . .
O15 O 0.5475(5) 0.6028(3) 1.3696(5) 0.0302(18) Uani 1 1 d . . .
O16 O 0.0058(5) 0.5692(3) 0.8219(5) 0.0287(18) Uani 1 1 d . . .
O17 O 0.5691(5) 0.4840(3) 1.2076(5) 0.0211(15) Uani 1 1 d . . .
O18 O 0.2009(5) 0.5391(3) 0.9477(5) 0.0203(15) Uani 1 1 d . . .
O19 O 0.0698(5) 0.5024(3) 0.7096(4) 0.0222(16) Uani 1 1 d . . .
O20 O 0.4427(5) 0.4613(3) 0.9505(5) 0.0203(15) Uani 1 1 d . . .
O21 O 0.2413(5) 0.4886(3) 0.8228(5) 0.0208(15) Uani 1 1 d . . .
O22 O 0.8008(5) 0.4113(3) 1.1920(5) 0.0238(16) Uani 1 1 d . . .
O23 O 0.6916(5) 0.5668(3) 1.2990(5) 0.0281(17) Uani 1 1 d . . .
O24 O 0.3719(5) 0.5591(3) 0.9122(5) 0.0211(16) Uani 1 1 d . . .
O25 O 0.4161(5) 0.5314(3) 1.2628(5) 0.0262(17) Uani 1 1 d . . .
O26 O 0.3742(5) 0.5101(3) 1.0828(5) 0.0195(15) Uani 1 1 d . . .
O1W O 0.1026(5) 0.3531(3) 0.8805(5) 0.0296(18) Uani 1 1 d . . .
O2W O 0.1107(6) 0.4635(3) 1.0705(5) 0.037(2) Uani 1 1 d . . .
O3W O 0.1361(6) 0.3546(3) 1.0723(6) 0.037(2) Uani 1 1 d . . .
O4W O -0.0540(5) 0.3956(3) 0.9564(5) 0.0334(19) Uani 1 1 d . . .
N11 N 0.9316(7) 0.1776(4) 0.8501(7) 0.033(2) Uani 1 1 d . . .
N12 N 0.8024(8) 0.2444(4) 0.8053(11) 0.066(4) Uani 1 1 d . . .
N13 N 0.9782(7) 0.2681(4) 0.8821(7) 0.035(2) Uani 1 1 d . . .
N14 N 0.8783(9) 0.2238(4) 0.9611(9) 0.055(3) Uani 1 1 d . . .
C11 C 0.8346(12) 0.1939(6) 0.7780(13) 0.074(5) Uani 1 1 d . . .
H11A H 0.8472 0.1974 0.7201 0.088 Uiso 1 1 calc R . .
H11B H 0.7806 0.1674 0.7715 0.088 Uiso 1 1 calc R . .
C12 C 0.8843(10) 0.2822(5) 0.8118(10) 0.051(4) Uani 1 1 d . . .
H12A H 0.8977 0.2838 0.7540 0.061 Uiso 1 1 calc R . .
H12B H 0.8621 0.3171 0.8243 0.061 Uiso 1 1 calc R . .
C13 C 0.9585(9) 0.2622(5) 0.9679(9) 0.038(3) Uani 1 1 d . . .
H13A H 1.0220 0.2511 1.0144 0.046 Uiso 1 1 calc R . .
H13B H 0.9376 0.2961 0.9861 0.046 Uiso 1 1 calc R . .
C14 C 0.7851(10) 0.2404(6) 0.8896(13) 0.067(5) Uani 1 1 d . . .
H14A H 0.7299 0.2150 0.8848 0.081 Uiso 1 1 calc R . .
H14B H 0.7626 0.2745 0.9054 0.081 Uiso 1 1 calc R . .
C15 C 1.0117(9) 0.2179(5) 0.8583(9) 0.036(3) Uani 1 1 d . . .
H15A H 1.0756 0.2073 0.9046 0.044 Uiso 1 1 calc R . .
H15B H 1.0258 0.2211 0.8009 0.044 Uiso 1 1 calc R . .
C16 C 0.9089(11) 0.1741(5) 0.9368(9) 0.047(3) Uani 1 1 d . . .
H16A H 0.8538 0.1485 0.9310 0.057 Uiso 1 1 calc R . .
H16B H 0.9704 0.1619 0.9844 0.057 Uiso 1 1 calc R . .
N21 N 0.1998(8) 0.5516(4) 0.3778(7) 0.042(3) Uani 1 1 d . . .
N22 N 0.3040(8) 0.6208(5) 0.4604(7) 0.048(3) Uani 1 1 d . . .
N23 N 0.1526(8) 0.5947(4) 0.4937(7) 0.043(3) Uani 1 1 d . . .
N24 N 0.1364(8) 0.6403(4) 0.3570(7) 0.042(3) Uani 1 1 d . . .
C21 C 0.3016(10) 0.5713(5) 0.4150(9) 0.045(3) Uani 1 1 d . . .
H21A H 0.3321 0.5759 0.3667 0.054 Uiso 1 1 calc R . .
H21B H 0.3435 0.5457 0.4579 0.054 Uiso 1 1 calc R . .
C22 C 0.2608(10) 0.6140(6) 0.5322(8) 0.048(4) Uani 1 1 d . . .
H22A H 0.2616 0.6474 0.5633 0.057 Uiso 1 1 calc R . .
H22B H 0.3019 0.5886 0.5761 0.057 Uiso 1 1 calc R . .
C23 C 0.0917(10) 0.6342(5) 0.4266(9) 0.044(3) Uani 1 1 d . . .
H23A H 0.0202 0.6223 0.4009 0.052 Uiso 1 1 calc R . .
H23B H 0.0916 0.6679 0.4565 0.052 Uiso 1 1 calc R . .
C24 C 0.2428(10) 0.6592(6) 0.3951(9) 0.049(4) Uani 1 1 d . . .
H24A H 0.2434 0.6931 0.4250 0.059 Uiso 1 1 calc R . .
H24B H 0.2730 0.6643 0.3467 0.059 Uiso 1 1 calc R . .
C25 C 0.1544(11) 0.5436(5) 0.4465(9) 0.046(3) Uani 1 1 d . . .
H25A H 0.1943 0.5176 0.4898 0.055 Uiso 1 1 calc R . .
H25B H 0.0841 0.5303 0.4201 0.055 Uiso 1 1 calc R . .
C26 C 0.1399(10) 0.5902(6) 0.3131(9) 0.047(3) Uani 1 1 d . . .
H26A H 0.1708 0.5952 0.2653 0.056 Uiso 1 1 calc R . .
H26B H 0.0696 0.5770 0.2854 0.056 Uiso 1 1 calc R . .
N31 N 0.2500(11) 0.3776(6) 0.2479(11) 0.037(5) Uiso 0.650(14) 1 d PD A 1
N32 N 0.2995(15) 0.3791(8) 0.4105(14) 0.060(6) Uiso 0.650(14) 1 d P A 1
N33 N 0.3728(13) 0.4408(7) 0.3306(13) 0.051(5) Uiso 0.650(14) 1 d P A 1
N34 N 0.4242(14) 0.3513(8) 0.3372(14) 0.058(5) Uiso 0.650(14) 1 d P A 1
C31 C 0.219(2) 0.3688(11) 0.3277(14) 0.061(8) Uiso 0.650(14) 1 d PD A 1
H31A H 0.1597 0.3915 0.3243 0.073 Uiso 0.650(14) 1 calc PR A 1
H31B H 0.1960 0.3323 0.3278 0.073 Uiso 0.650(14) 1 calc PR A 1
C32 C 0.334(2) 0.4338(10) 0.4043(18) 0.055(6) Uiso 0.650(14) 1 d P A 1
H32A H 0.2757 0.4577 0.3971 0.066 Uiso 0.650(14) 1 calc PR A 1
H32B H 0.3878 0.4430 0.4605 0.066 Uiso 0.650(14) 1 calc PR A 1
C33 C 0.4612(19) 0.4022(10) 0.3399(19) 0.068(7) Uiso 0.650(14) 1 d P A 1
H33A H 0.4900 0.4076 0.2907 0.082 Uiso 0.650(14) 1 calc PR A 1
H33B H 0.5161 0.4082 0.3972 0.082 Uiso 0.650(14) 1 calc PR A 1
C34 C 0.386(2) 0.3436(10) 0.4127(17) 0.056(7) Uiso 0.650(14) 1 d P A 1
H34A H 0.4422 0.3493 0.4690 0.067 Uiso 0.650(14) 1 calc PR A 1
H34B H 0.3627 0.3072 0.4125 0.067 Uiso 0.650(14) 1 calc PR A 1
C35 C 0.2822(15) 0.4320(6) 0.2505(15) 0.046(5) Uiso 0.650(14) 1 d PD A 1
H35A H 0.2257 0.4550 0.2527 0.055 Uiso 0.650(14) 1 calc PR A 1
H35B H 0.2994 0.4403 0.1958 0.055 Uiso 0.650(14) 1 calc PR A 1
C36 C 0.3383(13) 0.3442(8) 0.2545(15) 0.048(5) Uiso 0.650(14) 1 d PD A 1
H36A H 0.3623 0.3513 0.2030 0.057 Uiso 0.650(14) 1 calc PR A 1
H36B H 0.3162 0.3074 0.2505 0.057 Uiso 0.650(14) 1 calc PR A 1
N31A N 0.233(2) 0.3922(11) 0.256(2) 0.047(10) Uiso 0.350(14) 1 d PD A 2
N32A N 0.242(2) 0.3538(12) 0.404(2) 0.040(8) Uiso 0.350(14) 1 d P A 2
N33A N 0.283(3) 0.4398(15) 0.399(3) 0.058(11) Uiso 0.350(14) 1 d P A 2
N34A N 0.400(3) 0.3785(15) 0.368(3) 0.055(10) Uiso 0.350(14) 1 d P A 2
C31A C 0.186(3) 0.3561(16) 0.305(3) 0.049(12) Uiso 0.350(14) 1 d PD A 2
H31C H 0.1844 0.3208 0.2795 0.058 Uiso 0.350(14) 1 calc PR A 2
H31D H 0.1150 0.3670 0.2958 0.058 Uiso 0.350(14) 1 calc PR A 2
C32A C 0.239(3) 0.4066(16) 0.439(3) 0.050(11) Uiso 0.350(14) 1 d P A 2
H32C H 0.1674 0.4169 0.4292 0.061 Uiso 0.350(14) 1 calc PR A 2
H32D H 0.2753 0.4069 0.5042 0.061 Uiso 0.350(14) 1 calc PR A 2
C33A C 0.393(3) 0.4310(16) 0.411(3) 0.048(11) Uiso 0.350(14) 1 d P A 2
H33C H 0.4324 0.4305 0.4755 0.057 Uiso 0.350(14) 1 calc PR A 2
H33D H 0.4194 0.4591 0.3821 0.057 Uiso 0.350(14) 1 calc PR A 2
C34A C 0.338(4) 0.337(2) 0.410(4) 0.072(15) Uiso 0.350(14) 1 d P A 2
H34C H 0.3323 0.3034 0.3775 0.087 Uiso 0.350(14) 1 calc PR A 2
H34D H 0.3768 0.3305 0.4732 0.087 Uiso 0.350(14) 1 calc PR A 2
C35A C 0.231(3) 0.4430(12) 0.299(2) 0.043(10) Uiso 0.350(14) 1 d PD A 2
H35C H 0.1592 0.4543 0.2862 0.051 Uiso 0.350(14) 1 calc PR A 2
H35D H 0.2659 0.4692 0.2730 0.051 Uiso 0.350(14) 1 calc PR A 2
C36A C 0.342(2) 0.384(2) 0.267(3) 0.070(14) Uiso 0.350(14) 1 d PD A 2
H36C H 0.3687 0.4135 0.2419 0.084 Uiso 0.350(14) 1 calc PR A 2
H36D H 0.3500 0.3518 0.2354 0.084 Uiso 0.350(14) 1 calc PR A 2
O10W O -0.0172(7) 0.4160(4) 0.4079(7) 0.062(3) Uani 1 1 d . . .
O11W O 0.2494(9) 0.2712(5) 0.0751(9) 0.055(3) Uiso 0.75 1 d P . .
O12W O 0.9493(16) 0.2113(8) 0.6250(14) 0.060(6) Uiso 0.50 1 d P . .
O13W O -0.0654(19) 0.3191(11) 0.3623(19) 0.024(6) Uiso 0.25 1 d P . .
O14W O 1.107(2) 0.2674(13) 0.652(2) 0.042(8) Uiso 0.25 1 d P . .
O15W O 1.011(3) 0.2169(13) 0.642(2) 0.036(8) Uiso 0.25 1 d P . .
O16W O 0.239(3) 0.2235(14) 0.277(2) 0.047(9) Uiso 0.25 1 d P . .
O17W O 0.562(2) 0.2723(14) 0.339(2) 0.044(9) Uiso 0.25 1 d P . .
O18W O -0.051(3) 0.3179(18) 0.272(3) 0.073(13) Uiso 0.25 1 d P . .
O19W O 0.002(3) 0.3039(16) 0.214(3) 0.057(10) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O14 Mo1 O26 102.7(3) . . ?
O14 Mo1 O20 106.3(3) . . ?
O26 Mo1 O20 92.9(3) . . ?
O14 Mo1 O18 98.3(3) . . ?
O26 Mo1 O18 87.8(3) . . ?
O20 Mo1 O18 154.6(3) . . ?
O14 Mo1 O21 93.4(3) . . ?
O26 Mo1 O21 159.9(3) . . ?
O20 Mo1 O21 94.0(3) . . ?
O18 Mo1 O21 78.0(3) . . ?
O14 Mo1 O24 167.2(3) . . ?
O26 Mo1 O24 88.6(3) . . ?
O20 Mo1 O24 78.6(3) . . ?
O18 Mo1 O24 76.0(2) . . ?
O21 Mo1 O24 74.3(3) . . ?
O14 Mo1 Mo2 95.3(2) . . ?
O26 Mo1 Mo2 48.07(18) . . ?
O20 Mo1 Mo2 49.0(2) . . ?
O18 Mo1 Mo2 135.8(2) . . ?
O21 Mo1 Mo2 142.88(18) . . ?
O24 Mo1 Mo2 96.66(16) . . ?
O14 Mo1 Mo5 83.9(2) . . ?
O26 Mo1 Mo5 125.33(19) . . ?
O20 Mo1 Mo5 137.9(2) . . ?
O18 Mo1 Mo5 38.0(2) . . ?
O21 Mo1 Mo5 44.03(18) . . ?
O24 Mo1 Mo5 84.73(16) . . ?
Mo2 Mo1 Mo5 173.06(4) . . ?
O12 Mo2 O26 106.4(3) . . ?
O12 Mo2 O20 104.9(3) . . ?
O26 Mo2 O20 92.0(3) . . ?
O12 Mo2 O17 99.7(3) . . ?
O26 Mo2 O17 91.4(3) . . ?
O20 Mo2 O17 153.0(3) . . ?
O12 Mo2 O24 98.9(3) . 3_667 ?
O26 Mo2 O24 153.7(3) . 3_667 ?
O20 Mo2 O24 88.6(3) . 3_667 ?
O17 Mo2 O24 76.8(3) . 3_667 ?
O12 Mo2 O20 172.9(3) . 3_667 ?
O26 Mo2 O20 80.6(2) . 3_667 ?
O20 Mo2 O20 75.5(3) . 3_667 ?
O17 Mo2 O20 78.7(3) . 3_667 ?
O24 Mo2 O20 74.1(2) 3_667 3_667 ?
O12 Mo2 Mo1 97.1(2) . . ?
O26 Mo2 Mo1 48.0(2) . . ?
O20 Mo2 Mo1 48.12(18) . . ?
O17 Mo2 Mo1 139.13(19) . . ?
O24 Mo2 Mo1 136.5(2) 3_667 . ?
O20 Mo2 Mo1 88.42(16) 3_667 . ?
O12 Mo2 Mo3 88.4(2) . . ?
O26 Mo2 Mo3 129.0(2) . . ?
O20 Mo2 Mo3 131.69(18) . . ?
O17 Mo2 Mo3 37.57(18) . . ?
O24 Mo2 Mo3 43.1(2) 3_667 . ?
O20 Mo2 Mo3 86.17(15) 3_667 . ?
Mo1 Mo2 Mo3 174.29(4) . . ?
O2 Mo3 O1 105.1(3) . . ?
O2 Mo3 O17 99.1(3) . . ?
O1 Mo3 O17 98.8(3) . . ?
O2 Mo3 O22 97.3(3) . . ?
O1 Mo3 O22 99.3(3) . . ?
O17 Mo3 O22 151.4(3) . . ?
O2 Mo3 O24 102.5(3) . 3_667 ?
O1 Mo3 O24 152.4(3) . 3_667 ?
O17 Mo3 O24 77.0(3) . 3_667 ?
O22 Mo3 O24 76.7(3) . 3_667 ?
O2 Mo3 O21 172.3(3) . 3_667 ?
O1 Mo3 O21 79.9(3) . 3_667 ?
O17 Mo3 O21 85.8(3) . 3_667 ?
O22 Mo3 O21 75.9(3) . 3_667 ?
O24 Mo3 O21 72.6(2) 3_667 3_667 ?
O2 Mo3 Mo2 90.2(2) . . ?
O1 Mo3 Mo2 138.3(2) . . ?
O17 Mo3 Mo2 39.8(2) . . ?
O22 Mo3 Mo2 117.3(2) . . ?
O24 Mo3 Mo2 41.17(17) 3_667 . ?
O21 Mo3 Mo2 89.77(16) 3_667 . ?
O8 Mo4 O15 103.8(4) . . ?
O8 Mo4 O23 102.6(3) . . ?
O15 Mo4 O23 97.1(3) . . ?
O8 Mo4 O25 96.5(3) . . ?
O15 Mo4 O25 97.2(3) . . ?
O23 Mo4 O25 152.6(3) . . ?
O8 Mo4 O6 160.9(3) . . ?
O15 Mo4 O6 94.2(3) . . ?
O23 Mo4 O6 81.3(3) . . ?
O25 Mo4 O6 74.4(3) . . ?
O8 Mo4 O17 86.7(3) . . ?
O15 Mo4 O17 169.4(3) . . ?
O23 Mo4 O17 81.1(3) . . ?
O25 Mo4 O17 80.5(3) . . ?
O6 Mo4 O17 75.3(3) . . ?
O16 Mo5 O4 104.1(3) . . ?
O16 Mo5 O19 102.2(3) . . ?
O4 Mo5 O19 100.3(3) . . ?
O16 Mo5 O18 101.9(3) . . ?
O4 Mo5 O18 93.2(3) . . ?
O19 Mo5 O18 148.5(3) . . ?
O16 Mo5 O21 157.8(3) . . ?
O4 Mo5 O21 98.0(3) . . ?
O19 Mo5 O21 74.9(3) . . ?
O18 Mo5 O21 75.1(3) . . ?
O16 Mo5 O22 86.6(3) . 3_667 ?
O4 Mo5 O22 163.4(3) . 3_667 ?
O19 Mo5 O22 89.4(3) . 3_667 ?
O18 Mo5 O22 72.0(3) . 3_667 ?
O21 Mo5 O22 71.4(2) . 3_667 ?
O16 Mo5 Mo1 140.1(3) . . ?
O4 Mo5 Mo1 83.8(2) . . ?
O19 Mo5 Mo1 114.9(2) . . ?
O18 Mo5 Mo1 38.22(19) . . ?
O21 Mo5 Mo1 40.72(18) . . ?
O22 Mo5 Mo1 79.91(16) 3_667 . ?
O9 Mo6 O13 103.9(3) . . ?
O9 Mo6 O25 99.5(3) . . ?
O13 Mo6 O25 98.9(3) . . ?
O9 Mo6 O7 95.6(3) . . ?
O13 Mo6 O7 101.3(3) . . ?
O25 Mo6 O7 151.0(3) . . ?
O9 Mo6 O6 91.9(3) . . ?
O13 Mo6 O6 163.8(3) . . ?
O25 Mo6 O6 74.6(3) . . ?
O7 Mo6 O6 80.3(3) . . ?
O9 Mo6 O26 168.6(3) . . ?
O13 Mo6 O26 86.9(3) . . ?
O25 Mo6 O26 82.1(3) . . ?
O7 Mo6 O26 78.5(3) . . ?
O6 Mo6 O26 77.5(2) . . ?
O5 Mo7 O11 104.4(4) . . ?
O5 Mo7 O7 100.8(3) . . ?
O11 Mo7 O7 101.7(3) . . ?
O5 Mo7 O22 96.4(3) . 3_667 ?
O11 Mo7 O22 94.7(3) . 3_667 ?
O7 Mo7 O22 152.3(3) . 3_667 ?
O5 Mo7 O18 160.5(3) . . ?
O11 Mo7 O18 92.9(3) . . ?
O7 Mo7 O18 83.9(3) . . ?
O22 Mo7 O18 73.1(3) 3_667 . ?
O5 Mo7 O24 89.3(3) . . ?
O11 Mo7 O24 162.5(3) . . ?
O7 Mo7 O24 85.9(3) . . ?
O22 Mo7 O24 72.8(3) 3_667 . ?
O18 Mo7 O24 72.1(2) . . ?
O10 Mo8 O3 103.9(4) . . ?
O10 Mo8 O23 102.7(3) . . ?
O3 Mo8 O23 101.9(3) . . ?
O10 Mo8 O19 91.6(3) . 3_667 ?
O3 Mo8 O19 97.5(3) . 3_667 ?
O23 Mo8 O19 152.2(3) . 3_667 ?
O10 Mo8 O21 157.5(3) . 3_667 ?
O3 Mo8 O21 94.2(3) . 3_667 ?
O23 Mo8 O21 86.3(3) . 3_667 ?
O19 Mo8 O21 72.5(2) 3_667 3_667 ?
O10 Mo8 O1 88.3(3) . . ?
O3 Mo8 O1 166.6(3) . . ?
O23 Mo8 O1 80.3(3) . . ?
O19 Mo8 O1 76.4(3) 3_667 . ?
O21 Mo8 O1 72.7(3) 3_667 . ?
O2W Co1 O1W 172.1(3) . . ?
O2W Co1 O4W 92.1(3) . . ?
O1W Co1 O4W 92.8(3) . . ?
O2W Co1 O4 92.4(3) . . ?
O1W Co1 O4 93.8(3) . . ?
O4W Co1 O4 90.3(3) . . ?
O2W Co1 O3W 85.2(3) . . ?
O1W Co1 O3W 88.8(3) . . ?
O4W Co1 O3W 87.0(3) . . ?
O4 Co1 O3W 176.3(3) . . ?
O2W Co1 O14 88.0(3) . . ?
O1W Co1 O14 87.7(3) . . ?
O4W Co1 O14 173.7(3) . . ?
O4 Co1 O14 83.5(3) . . ?
O3W Co1 O14 99.2(3) . . ?
Mo3 O1 Mo8 110.6(3) . . ?
Mo5 O4 Co1 142.2(4) . . ?
Mo4 O6 Mo6 94.4(3) . . ?
Mo7 O7 Mo6 148.0(4) . . ?
Mo1 O14 Co1 139.7(4) . . ?
Mo3 O17 Mo2 102.7(3) . . ?
Mo3 O17 Mo4 119.9(3) . . ?
Mo2 O17 Mo4 137.2(3) . . ?
Mo5 O18 Mo1 103.8(3) . . ?
Mo5 O18 Mo7 105.7(3) . . ?
Mo1 O18 Mo7 109.3(3) . . ?
Mo5 O19 Mo8 112.6(3) . 3_667 ?
Mo1 O20 Mo2 82.9(3) . . ?
Mo1 O20 Mo2 102.5(3) . 3_667 ?
Mo2 O20 Mo2 104.5(3) . 3_667 ?
Mo1 O21 Mo8 152.4(4) . 3_667 ?
Mo1 O21 Mo5 95.2(3) . . ?
Mo8 O21 Mo5 95.9(2) 3_667 . ?
Mo1 O21 Mo3 107.0(3) . 3_667 ?
Mo8 O21 Mo3 95.5(3) 3_667 3_667 ?
Mo5 O21 Mo3 100.8(3) . 3_667 ?
Mo3 O22 Mo7 108.7(3) . 3_667 ?
Mo3 O22 Mo5 108.5(3) . 3_667 ?
Mo7 O22 Mo5 102.8(3) 3_667 3_667 ?
Mo8 O23 Mo4 149.8(4) . . ?
Mo2 O24 Mo3 95.7(3) 3_667 3_667 ?
Mo2 O24 Mo7 149.9(3) 3_667 . ?
Mo3 O24 Mo7 95.0(2) 3_667 . ?
Mo2 O24 Mo1 104.1(3) 3_667 . ?
Mo3 O24 Mo1 105.7(3) 3_667 . ?
Mo7 O24 Mo1 100.0(3) . . ?
Mo6 O25 Mo4 112.8(4) . . ?
Mo1 O26 Mo2 84.0(3) . . ?
Mo1 O26 Mo6 134.8(3) . . ?
Mo2 O26 Mo6 140.2(3) . . ?
C15 N11 C16 109.2(10) . . ?
C15 N11 C11 109.2(10) . . ?
C16 N11 C11 108.1(11) . . ?
C14 N12 C12 109.7(12) . . ?
C14 N12 C11 111.2(13) . . ?
C12 N12 C11 107.6(12) . . ?
C12 N13 C15 107.5(10) . . ?
C12 N13 C13 110.2(10) . . ?
C15 N13 C13 108.2(9) . . ?
C16 N14 C13 109.9(10) . . ?
C16 N14 C14 108.2(12) . . ?
C13 N14 C14 108.4(11) . . ?
N12 C11 N11 107.3(12) . . ?
N12 C11 H11A 110.3 . . ?
N11 C11 H11A 110.3 . . ?
N12 C11 H11B 110.3 . . ?
N11 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N13 C12 N12 111.6(10) . . ?
N13 C12 H12A 109.3 . . ?
N12 C12 H12A 109.3 . . ?
N13 C12 H12B 109.3 . . ?
N12 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N14 C13 N13 111.1(10) . . ?
N14 C13 H13A 109.4 . . ?
N13 C13 H13A 109.4 . . ?
N14 C13 H13B 109.4 . . ?
N13 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N12 C14 N14 111.6(11) . . ?
N12 C14 H14A 109.3 . . ?
N14 C14 H14A 109.3 . . ?
N12 C14 H14B 109.3 . . ?
N14 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N13 C15 N11 110.4(9) . . ?
N13 C15 H15A 109.6 . . ?
N11 C15 H15A 109.6 . . ?
N13 C15 H15B 109.6 . . ?
N11 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N14 C16 N11 110.7(10) . . ?
N14 C16 H16A 109.5 . . ?
N11 C16 H16A 109.5 . . ?
N14 C16 H16B 109.5 . . ?
N11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C25 N21 C21 110.5(10) . . ?
C25 N21 C26 109.6(11) . . ?
C21 N21 C26 107.9(11) . . ?
C22 N22 C21 109.2(11) . . ?
C22 N22 C24 109.8(11) . . ?
C21 N22 C24 108.8(11) . . ?
C22 N23 C25 108.3(11) . . ?
C22 N23 C23 108.7(10) . . ?
C25 N23 C23 109.2(10) . . ?
C23 N24 C26 110.6(11) . . ?
C23 N24 C24 109.9(10) . . ?
C26 N24 C24 107.5(10) . . ?
N21 C21 N22 112.1(11) . . ?
N21 C21 H21A 109.2 . . ?
N22 C21 H21A 109.2 . . ?
N21 C21 H21B 109.2 . . ?
N22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N22 C22 N23 109.1(10) . . ?
N22 C22 H22A 109.9 . . ?
N23 C22 H22A 109.9 . . ?
N22 C22 H22B 109.9 . . ?
N23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N24 C23 N23 109.4(10) . . ?
N24 C23 H23A 109.8 . . ?
N23 C23 H23A 109.8 . . ?
N24 C23 H23B 109.8 . . ?
N23 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N24 C24 N22 109.5(11) . . ?
N24 C24 H24A 109.8 . . ?
N22 C24 H24A 109.8 . . ?
N24 C24 H24B 109.8 . . ?
N22 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N21 C25 N23 109.2(10) . . ?
N21 C25 H25A 109.8 . . ?
N23 C25 H25A 109.8 . . ?
N21 C25 H25B 109.8 . . ?
N23 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
N24 C26 N21 111.0(10) . . ?
N24 C26 H26A 109.4 . . ?
N21 C26 H26A 109.4 . . ?
N24 C26 H26B 109.4 . . ?
N21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C35 N31 C36 108.6(15) . . ?
C35 N31 C31 106.9(18) . . ?
C36 N31 C31 108.3(17) . . ?
C31 N32 C34 107(2) . . ?
C31 N32 C32 106(2) . . ?
C34 N32 C32 108(2) . . ?
C32 N33 C35 103.9(18) . . ?
C32 N33 C33 109(2) . . ?
C35 N33 C33 114.2(17) . . ?
C33 N34 C34 109(2) . . ?
C33 N34 C36 109.1(19) . . ?
C34 N34 C36 107.9(18) . . ?
N32 C31 N31 113(2) . . ?
N32 C31 H31A 109.0 . . ?
N31 C31 H31A 109.0 . . ?
N32 C31 H31B 109.0 . . ?
N31 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N33 C32 N32 112(2) . . ?
N33 C32 H32A 109.2 . . ?
N32 C32 H32A 109.2 . . ?
N33 C32 H32B 109.2 . . ?
N32 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N34 C33 N33 109.1(19) . . ?
N34 C33 H33A 109.9 . . ?
N33 C33 H33A 109.9 . . ?
N34 C33 H33B 109.9 . . ?
N33 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N34 C34 N32 113(2) . . ?
N34 C34 H34A 109.0 . . ?
N32 C34 H34A 109.0 . . ?
N34 C34 H34B 109.0 . . ?
N32 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N31 C35 N33 109.6(16) . . ?
N31 C35 H35A 109.8 . . ?
N33 C35 H35A 109.8 . . ?
N31 C35 H35B 109.8 . . ?
N33 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N31 C36 N34 114.1(17) . . ?
N31 C36 H36A 108.7 . . ?
N34 C36 H36A 108.7 . . ?
N31 C36 H36B 108.7 . . ?
N34 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C35A N31A C36A 104(3) . . ?
C35A N31A C31A 104(3) . . ?
C36A N31A C31A 116(4) . . ?
C34A N32A C32A 114(4) . . ?
C34A N32A C31A 105(4) . . ?
C32A N32A C31A 107(3) . . ?
C32A N33A C33A 116(4) . . ?
C32A N33A C35A 114(4) . . ?
C33A N33A C35A 106(3) . . ?
C33A N34A C36A 107(3) . . ?
C33A N34A C34A 106(3) . . ?
C36A N34A C34A 108(3) . . ?
N31A C31A N32A 114(3) . . ?
N31A C31A H31C 108.9 . . ?
N32A C31A H31C 108.9 . . ?
N31A C31A H31D 108.9 . . ?
N32A C31A H31D 108.9 . . ?
H31C C31A H31D 107.7 . . ?
N33A C32A N32A 110(4) . . ?
N33A C32A H32C 109.7 . . ?
N32A C32A H32C 109.7 . . ?
N33A C32A H32D 109.7 . . ?
N32A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?
N33A C33A N34A 107(3) . . ?
N33A C33A H33C 110.4 . . ?
N34A C33A H33C 110.4 . . ?
N33A C33A H33D 110.4 . . ?
N34A C33A H33D 110.4 . . ?
H33C C33A H33D 108.6 . . ?
N32A C34A N34A 112(4) . . ?
N32A C34A H34C 109.1 . . ?
N34A C34A H34C 109.1 . . ?
N32A C34A H34D 109.1 . . ?
N34A C34A H34D 109.1 . . ?
H34C C34A H34D 107.8 . . ?
N31A C35A N33A 111(3) . . ?
N31A C35A H35C 109.5 . . ?
N33A C35A H35C 109.5 . . ?
N31A C35A H35D 109.5 . . ?
N33A C35A H35D 109.5 . . ?
H35C C35A H35D 108.1 . . ?
N31A C36A N34A 108(3) . . ?
N31A C36A H36C 110.1 . . ?
N34A C36A H36C 110.1 . . ?
N31A C36A H36D 110.1 . . ?
N34A C36A H36D 110.1 . . ?
H36C C36A H36D 108.4 . . ?
O19W O18W O13W 153(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O14 1.702(7) . ?
Mo1 O26 1.963(7) . ?
Mo1 O20 1.971(6) . ?
Mo1 O18 2.014(6) . ?
Mo1 O21 2.072(7) . ?
Mo1 O24 2.276(7) . ?
Mo1 Mo2 2.6273(11) . ?
Mo1 Mo5 3.1621(12) . ?
Mo2 O12 1.676(7) . ?
Mo2 O26 1.966(6) . ?
Mo2 O20 1.997(7) . ?
Mo2 O17 2.039(7) . ?
Mo2 O24 2.057(6) 3_667 ?
Mo2 O20 2.401(7) 3_667 ?
Mo2 Mo3 3.1099(12) . ?
Mo3 O2 1.699(7) . ?
Mo3 O1 1.760(7) . ?
Mo3 O17 1.944(6) . ?
Mo3 O22 1.966(7) . ?
Mo3 O24 2.137(7) 3_667 ?
Mo3 O21 2.299(7) 3_667 ?
Mo4 O8 1.708(8) . ?
Mo4 O15 1.710(7) . ?
Mo4 O23 1.936(7) . ?
Mo4 O25 1.955(7) . ?
Mo4 O6 2.197(7) . ?
Mo4 O17 2.369(7) . ?
Mo5 O16 1.724(7) . ?
Mo5 O4 1.736(7) . ?
Mo5 O19 1.884(7) . ?
Mo5 O18 2.005(7) . ?
Mo5 O21 2.207(6) . ?
Mo5 O22 2.307(7) 3_667 ?
Mo6 O9 1.700(7) . ?
Mo6 O13 1.733(7) . ?
Mo6 O25 1.928(7) . ?
Mo6 O7 1.971(7) . ?
Mo6 O6 2.210(7) . ?
Mo6 O26 2.276(7) . ?
Mo7 O5 1.722(7) . ?
Mo7 O11 1.724(7) . ?
Mo7 O7 1.845(7) . ?
Mo7 O22 2.024(7) 3_667 ?
Mo7 O18 2.243(7) . ?
Mo7 O24 2.261(7) . ?
Mo8 O10 1.710(7) . ?
Mo8 O3 1.717(8) . ?
Mo8 O23 1.871(7) . ?
Mo8 O19 2.037(7) 3_667 ?
Mo8 O21 2.186(7) 3_667 ?
Mo8 O1 2.265(7) . ?
Co1 O2W 2.059(8) . ?
Co1 O1W 2.062(8) . ?
Co1 O4W 2.079(7) . ?
Co1 O4 2.099(7) . ?
Co1 O3W 2.110(8) . ?
Co1 O14 2.115(7) . ?
O19 Mo8 2.037(7) 3_667 ?
O20 Mo2 2.401(7) 3_667 ?
O21 Mo8 2.186(7) 3_667 ?
O21 Mo3 2.299(7) 3_667 ?
O22 Mo7 2.024(7) 3_667 ?
O22 Mo5 2.307(7) 3_667 ?
O24 Mo2 2.057(6) 3_667 ?
O24 Mo3 2.137(7) 3_667 ?
N11 C15 1.493(14) . ?
N11 C16 1.504(16) . ?
N11 C11 1.517(17) . ?
N12 C14 1.43(2) . ?
N12 C12 1.472(17) . ?
N12 C11 1.48(2) . ?
N13 C12 1.460(15) . ?
N13 C15 1.462(15) . ?
N13 C13 1.476(16) . ?
N14 C16 1.436(16) . ?
N14 C13 1.464(15) . ?
N14 C14 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N21 C25 1.433(17) . ?
N21 C21 1.435(16) . ?
N21 C26 1.477(16) . ?
N22 C22 1.453(16) . ?
N22 C21 1.457(17) . ?
N22 C24 1.485(17) . ?
N23 C22 1.509(16) . ?
N23 C25 1.517(17) . ?
N23 C23 1.517(17) . ?
N24 C23 1.432(15) . ?
N24 C26 1.473(17) . ?
N24 C24 1.485(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N31 C35 1.466(10) . ?
N31 C36 1.470(10) . ?
N31 C31 1.478(10) . ?
N32 C31 1.45(3) . ?
N32 C34 1.49(3) . ?
N32 C32 1.50(3) . ?
N33 C32 1.44(3) . ?
N33 C35 1.49(3) . ?
N33 C33 1.55(3) . ?
N34 C33 1.40(3) . ?
N34 C34 1.47(3) . ?
N34 C36 1.47(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N31A C35A 1.475(10) . ?
N31A C36A 1.476(10) . ?
N31A C31A 1.480(10) . ?
N32A C34A 1.36(6) . ?
N32A C32A 1.48(5) . ?
N32A C31A 1.51(5) . ?
N33A C32A 1.32(5) . ?
N33A C33A 1.49(5) . ?
N33A C35A 1.52(5) . ?
N34A C33A 1.53(5) . ?
N34A C36A 1.55(6) . ?
N34A C34A 1.64(6) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
O12W O15W 0.82(3) . ?
O13W O18W 1.51(5) . ?
O18W O19W 1.38(6) . ?
