#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113391.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_7113391
loop_
_publ_author_name
'Rodrigues, Cristina Wippert'
'Limberg, Christian'
'Pritzkow, Hans'
_publ_section_title
;
 A (H2O)4/crown ether network spanned between organometallic complex metal
 fragments.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2734
_journal_page_last               2735
_journal_paper_doi               10.1039/b407475k
_journal_year                    2004
_chemical_formula_moiety
'C23 H29 Mo N2 O2, C12 H24 O6, C F3 O3 S, 2( H2 O)'
_chemical_formula_sum            'C36 H57 F3 Mo N2 O13 S'
_chemical_formula_weight         910.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8170(10)
_cell_angle_beta                 100.7200(10)
_cell_angle_gamma                106.7510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3645(5)
_cell_length_b                   13.1170(6)
_cell_length_c                   17.6983(9)
_cell_measurement_temperature    103(2)
_cell_volume                     2137.94(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω-scans
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47879
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.368
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         14659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+2.2103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                12737
_reflns_number_total             14659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407475k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2137.93(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mo1 Mo 0.501607(14) 0.650749(12) 0.718003(8) 0.01772(4) Uani 1 1 d
S1 S 0.61751(4) 0.20191(3) 0.84064(3) 0.01974(8) Uani 1 1 d
F1 F 0.67806(14) 0.39326(10) 0.80879(8) 0.0352(3) Uani 1 1 d
F2 F 0.82712(15) 0.31047(14) 0.79418(11) 0.0486(4) Uani 1 1 d
F3 F 0.6275(2) 0.24669(14) 0.70462(8) 0.0570(5) Uani 1 1 d
O1 O 0.78765(16) 0.68462(17) 0.83439(10) 0.0414(4) Uani 1 1 d
O2 O 0.5758(2) 0.44917(16) 0.62345(11) 0.0446(4) Uani 1 1 d
O3 O 0.28065(13) 0.59594(12) 0.64414(8) 0.0227(2) Uani 1 1 d
O4 O 0.64317(17) 0.10022(12) 0.80604(10) 0.0348(3) Uani 1 1 d
O5 O 0.47137(15) 0.19061(13) 0.82122(11) 0.0357(3) Uani 1 1 d
O6 O 0.69766(18) 0.26606(12) 0.92366(9) 0.0346(3) Uani 1 1 d
O7 O 0.06354(13) 0.35848(10) 0.37444(7) 0.0208(2) Uani 1 1 d
O8 O 0.03068(13) 0.31839(10) 0.52788(7) 0.0198(2) Uani 1 1 d
O9 O 0.04406(12) 0.48007(10) 0.67327(7) 0.0197(2) Uani 1 1 d
O10 O 0.04220(14) 0.02847(12) 0.63541(8) 0.0260(3) Uani 1 1 d
O11 O -0.18789(14) 0.09267(11) 0.58669(8) 0.0251(3) Uani 1 1 d
O12 O -0.22921(14) 0.07722(11) 0.41917(8) 0.0266(3) Uani 1 1 d
O13 O 0.17319(14) 0.57787(12) 0.49350(8) 0.0223(2) Uani 1 1 d
N1 N 0.42006(14) 0.76440(11) 0.80078(8) 0.0173(2) Uani 1 1 d
N2 N 0.39981(13) 0.55559(11) 0.79052(8) 0.0153(2) Uani 1 1 d
C1 C 0.42400(19) 0.86793(14) 0.80029(11) 0.0227(3) Uani 1 1 d
C2 C 0.35783(18) 0.92866(14) 0.84440(11) 0.0213(3) Uani 1 1 d
C3 C 0.28336(17) 0.88412(13) 0.89368(9) 0.0171(3) Uani 1 1 d
C4 C 0.28262(17) 0.77838(13) 0.89611(9) 0.0168(3) Uani 1 1 d
C5 C 0.34914(15) 0.72067(12) 0.84867(9) 0.0147(2) Uani 1 1 d
C6 C 0.34265(15) 0.60531(12) 0.84542(9) 0.0145(2) Uani 1 1 d
C7 C 0.28174(17) 0.55101(13) 0.89515(9) 0.0161(3) Uani 1 1 d
C8 C 0.27753(16) 0.44195(12) 0.88982(9) 0.0157(3) Uani 1 1 d
C9 C 0.33704(17) 0.39180(13) 0.83264(10) 0.0178(3) Uani 1 1 d
C10 C 0.39612(17) 0.44991(14) 0.78533(9) 0.0177(3) Uani 1 1 d
C11 C 0.20542(19) 0.94855(14) 0.93980(10) 0.0214(3) Uani 1 1 d
C12 C 0.0967(2) 0.96533(18) 0.87671(13) 0.0287(4) Uani 1 1 d
C13 C 0.3097(3) 1.0641(2) 0.99693(16) 0.0444(6) Uani 1 1 d
C14 C 0.1258(3) 0.8832(2) 0.98736(18) 0.0436(6) Uani 1 1 d
C15 C 0.21985(18) 0.38146(13) 0.94597(10) 0.0192(3) Uani 1 1 d
C16 C 0.3465(3) 0.3815(2) 1.00710(14) 0.0395(5) Uani 1 1 d
C17 C 0.1261(2) 0.25875(16) 0.89695(13) 0.0301(4) Uani 1 1 d
C18 C 0.1316(3) 0.43725(16) 0.99009(14) 0.0316(4) Uani 1 1 d
C19 C 0.5463(2) 0.52347(19) 0.65676(12) 0.0300(4) Uani 1 1 d
C20 C 0.6809(2) 0.67452(19) 0.79241(12) 0.0292(4) Uani 1 1 d
C21 C 0.5454(2) 0.6729(2) 0.59779(13) 0.0345(4) Uani 1 1 d
C22 C 0.5575(2) 0.7730(2) 0.65452(13) 0.0318(4) Uani 1 1 d
C23 C 0.6721(2) 0.81547(18) 0.72828(14) 0.0309(4) Uani 1 1 d
C24 C 0.6908(2) 0.29236(16) 0.78427(11) 0.0262(3) Uani 1 1 d
C25 C -0.0360(2) 0.06119(17) 0.68871(11) 0.0267(3) Uani 1 1 d
C26 C -0.1857(2) 0.02882(16) 0.64051(12) 0.0261(3) Uani 1 1 d
C27 C -0.32436(19) 0.06253(17) 0.53550(12) 0.0262(3) Uani 1 1 d
C28 C -0.31595(19) 0.10994(17) 0.46659(13) 0.0274(4) Uani 1 1 d
C29 C -0.2673(2) -0.04164(17) 0.38438(13) 0.0304(4) Uani 1 1 d
C30 C -0.1870(2) -0.06478(19) 0.32328(12) 0.0313(4) Uani 1 1 d
C31 C 0.0154(2) 0.25098(14) 0.38557(11) 0.0227(3) Uani 1 1 d
C32 C 0.0841(2) 0.25721(15) 0.47004(11) 0.0229(3) Uani 1 1 d
C33 C 0.07926(18) 0.31140(15) 0.60667(10) 0.0210(3) Uani 1 1 d
C34 C 0.00508(19) 0.36221(14) 0.66270(10) 0.0211(3) Uani 1 1 d
C35 C -0.03757(19) 0.53342(15) 0.71415(11) 0.0225(3) Uani 1 1 d
C36 C 0.00478(19) 0.35015(15) 0.29268(10) 0.0224(3) Uani 1 1 d
H1 H 0.475(3) 0.899(2) 0.7690(15) 0.025(6) Uiso 1 1 d
H2 H 0.366(3) 1.000(2) 0.8413(17) 0.037(7) Uiso 1 1 d
H4 H 0.237(2) 0.7440(19) 0.9290(14) 0.018(5) Uiso 1 1 d
H7 H 0.249(2) 0.590(2) 0.9345(14) 0.020(5) Uiso 1 1 d
H9 H 0.347(3) 0.322(2) 0.8301(15) 0.028(6) Uiso 1 1 d
H10 H 0.437(2) 0.4177(19) 0.7496(14) 0.018(5) Uiso 1 1 d
H12A H 0.048(3) 1.004(2) 0.9042(17) 0.035(7) Uiso 1 1 d
H12B H 0.140(3) 1.010(2) 0.8439(18) 0.040(7) Uiso 1 1 d
H12C H 0.030(3) 0.890(3) 0.8369(19) 0.050(8) Uiso 1 1 d
H13A H 0.374(3) 1.054(3) 1.036(2) 0.050(9) Uiso 1 1 d
H13B H 0.359(3) 1.109(3) 0.966(2) 0.051(9) Uiso 1 1 d
H13C H 0.263(3) 1.108(3) 1.0260(19) 0.047(8) Uiso 1 1 d
H14A H 0.191(3) 0.877(3) 1.028(2) 0.049(9) Uiso 1 1 d
H14B H 0.057(4) 0.805(3) 0.950(2) 0.058(10) Uiso 1 1 d
H14C H 0.077(3) 0.927(3) 1.018(2) 0.055(9) Uiso 1 1 d
H16A H 0.394(3) 0.459(2) 1.0400(17) 0.033(7) Uiso 1 1 d
H16B H 0.313(4) 0.345(3) 1.046(2) 0.059(10) Uiso 1 1 d
H16C H 0.403(4) 0.342(3) 0.978(2) 0.059(10) Uiso 1 1 d
H17A H 0.176(3) 0.216(2) 0.8689(17) 0.038(7) Uiso 1 1 d
H17B H 0.048(3) 0.254(2) 0.8550(18) 0.038(7) Uiso 1 1 d
H17C H 0.092(3) 0.223(2) 0.9357(18) 0.041(7) Uiso 1 1 d
H18A H 0.051(3) 0.435(2) 0.9514(18) 0.043(8) Uiso 1 1 d
H18B H 0.095(3) 0.394(3) 1.0240(18) 0.043(8) Uiso 1 1 d
H18C H 0.190(3) 0.515(3) 1.0256(19) 0.048(8) Uiso 1 1 d
H21A H 0.635(3) 0.662(2) 0.5922(16) 0.033(7) Uiso 1 1 d
H21B H 0.462(3) 0.631(2) 0.5500(17) 0.040(7) Uiso 1 1 d
H22 H 0.485(3) 0.804(2) 0.6482(16) 0.034(7) Uiso 1 1 d
H23A H 0.683(3) 0.880(2) 0.7764(16) 0.032(7) Uiso 1 1 d
H23B H 0.758(3) 0.806(2) 0.7267(17) 0.040(7) Uiso 1 1 d
H25A H -0.037(3) 0.024(2) 0.7305(16) 0.030(6) Uiso 1 1 d
H25B H 0.005(3) 0.143(2) 0.7159(16) 0.038(7) Uiso 1 1 d
H26A H -0.226(3) -0.052(2) 0.6092(16) 0.029(6) Uiso 1 1 d
H26B H -0.244(3) 0.043(2) 0.6758(16) 0.031(6) Uiso 1 1 d
H27A H -0.367(3) -0.019(2) 0.5135(15) 0.025(6) Uiso 1 1 d
H27B H -0.384(3) 0.094(2) 0.5662(17) 0.039(7) Uiso 1 1 d
H28A H -0.278(3) 0.195(2) 0.4876(16) 0.031(6) Uiso 1 1 d
H28B H -0.416(3) 0.084(2) 0.4308(16) 0.033(7) Uiso 1 1 d
H29A H -0.245(2) -0.075(2) 0.4271(15) 0.023(6) Uiso 1 1 d
H29B H -0.375(3) -0.077(3) 0.3564(19) 0.046(8) Uiso 1 1 d
H30A H -0.200(3) -0.025(2) 0.2826(16) 0.029(6) Uiso 1 1 d
H30B H -0.221(3) -0.150(3) 0.2937(18) 0.045(8) Uiso 1 1 d
H31A H -0.081(3) 0.228(2) 0.3779(15) 0.025(6) Uiso 1 1 d
H31B H 0.040(3) 0.197(2) 0.3479(15) 0.026(6) Uiso 1 1 d
H32A H 0.182(3) 0.292(2) 0.4834(15) 0.026(6) Uiso 1 1 d
H32B H 0.065(3) 0.182(2) 0.4716(16) 0.031(6) Uiso 1 1 d
H33A H 0.060(2) 0.236(2) 0.6038(14) 0.023(6) Uiso 1 1 d
H33B H 0.179(3) 0.350(2) 0.6278(14) 0.022(6) Uiso 1 1 d
H34A H -0.092(2) 0.3272(19) 0.6407(14) 0.020(5) Uiso 1 1 d
H34B H 0.033(3) 0.351(2) 0.7149(16) 0.031(6) Uiso 1 1 d
H35A H -0.132(3) 0.489(2) 0.6913(15) 0.025(6) Uiso 1 1 d
H35B H -0.013(3) 0.537(2) 0.7699(17) 0.037(7) Uiso 1 1 d
H36A H -0.100(2) 0.3102(19) 0.2760(14) 0.020(5) Uiso 1 1 d
H36B H 0.040(3) 0.307(2) 0.2551(16) 0.031(6) Uiso 1 1 d
H3O H 0.217(3) 0.564(2) 0.6567(17) 0.031(7) Uiso 1 1 d
H3P H 0.251(3) 0.590(2) 0.6002(17) 0.027(6) Uiso 1 1 d
H13O H 0.144(3) 0.518(3) 0.4630(19) 0.041(8) Uiso 1 1 d
H13P H 0.112(3) 0.601(2) 0.4894(17) 0.035(7) Uiso 1 1 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C20 Mo1 C19 79.92(9) . .
C20 Mo1 C22 103.75(8) . .
C19 Mo1 C22 102.69(9) . .
C20 Mo1 N2 86.87(6) . .
C19 Mo1 N2 93.40(7) . .
C22 Mo1 N2 161.98(7) . .
C20 Mo1 O3 168.13(7) . .
C19 Mo1 O3 97.30(7) . .
C22 Mo1 O3 88.11(7) . .
N2 Mo1 O3 81.77(5) . .
C20 Mo1 N1 100.60(7) . .
C19 Mo1 N1 165.55(7) . .
C22 Mo1 N1 91.27(7) . .
N2 Mo1 N1 72.26(5) . .
O3 Mo1 N1 79.20(5) . .
C20 Mo1 C23 68.62(8) . .
C19 Mo1 C23 108.06(8) . .
C22 Mo1 C23 37.49(8) . .
N2 Mo1 C23 143.17(7) . .
O3 Mo1 C23 122.99(7) . .
N1 Mo1 C23 85.29(7) . .
C20 Mo1 C21 107.48(8) . .
C19 Mo1 C21 68.82(9) . .
C22 Mo1 C21 35.66(9) . .
N2 Mo1 C21 153.98(7) . .
O3 Mo1 C21 81.89(6) . .
N1 Mo1 C21 123.90(7) . .
C23 Mo1 C21 62.69(8) . .
O6 S1 O4 115.51(10) . .
O6 S1 O5 115.33(11) . .
O4 S1 O5 114.49(10) . .
O6 S1 C24 102.94(9) . .
O4 S1 C24 102.89(9) . .
O5 S1 C24 103.10(9) . .
Mo1 O3 H3O 123(2) . .
Mo1 O3 H3P 130(2) . .
H3O O3 H3P 105(3) . .
C36 O7 C31 110.64(13) . .
C33 O8 C32 110.93(13) . .
C35 O9 C34 113.82(13) . .
C25 O10 C30 111.74(14) . 2_556
C27 O11 C26 111.83(14) . .
C28 O12 C29 114.08(15) . .
H13O O13 H13P 106(3) . .
C1 N1 C5 116.92(14) . .
C1 N1 Mo1 125.37(11) . .
C5 N1 Mo1 117.35(10) . .
C6 N2 C10 117.38(13) . .
C6 N2 Mo1 119.47(10) . .
C10 N2 Mo1 123.10(10) . .
N1 C1 C2 123.52(15) . .
N1 C1 H1 117.2(15) . .
C2 C1 H1 119.3(15) . .
C1 C2 C3 120.14(15) . .
C1 C2 H2 118.4(17) . .
C3 C2 H2 121.5(17) . .
C2 C3 C4 116.41(14) . .
C2 C3 C11 120.38(14) . .
C4 C3 C11 123.19(14) . .
C5 C4 C3 120.43(14) . .
C5 C4 H4 118.4(14) . .
C3 C4 H4 121.2(14) . .
N1 C5 C4 122.53(14) . .
N1 C5 C6 115.44(13) . .
C4 C5 C6 122.00(13) . .
N2 C6 C7 122.05(14) . .
N2 C6 C5 115.31(13) . .
C7 C6 C5 122.64(13) . .
C6 C7 C8 120.69(14) . .
C6 C7 H7 119.3(15) . .
C8 C7 H7 119.9(15) . .
C7 C8 C9 116.47(14) . .
C7 C8 C15 122.77(14) . .
C9 C8 C15 120.66(14) . .
C10 C9 C8 120.18(14) . .
C10 C9 H9 118.6(16) . .
C8 C9 H9 120.9(16) . .
N2 C10 C9 123.23(14) . .
N2 C10 H10 117.2(14) . .
C9 C10 H10 119.6(14) . .
C3 C11 C14 112.15(14) . .
C3 C11 C13 109.39(16) . .
C14 C11 C13 110.8(2) . .
C3 C11 C12 107.61(14) . .
C14 C11 C12 107.60(18) . .
C13 C11 C12 109.23(17) . .
C11 C12 H12A 108.3(17) . .
C11 C12 H12B 113.0(17) . .
H12A C12 H12B 108(2) . .
C11 C12 H12C 110.5(18) . .
H12A C12 H12C 110(3) . .
H12B C12 H12C 107(2) . .
C11 C13 H13A 109(2) . .
C11 C13 H13B 111.2(19) . .
H13A C13 H13B 111(3) . .
C11 C13 H13C 111.6(19) . .
H13A C13 H13C 107(3) . .
H13B C13 H13C 107(3) . .
C11 C14 H14A 108(2) . .
C11 C14 H14B 111.4(19) . .
H14A C14 H14B 111(3) . .
C11 C14 H14C 110.7(19) . .
H14A C14 H14C 104(3) . .
H14B C14 H14C 111(3) . .
C8 C15 C18 112.36(14) . .
C8 C15 C17 110.30(14) . .
C18 C15 C17 107.57(16) . .
C8 C15 C16 107.05(15) . .
C18 C15 C16 110.96(18) . .
C17 C15 C16 108.57(17) . .
C15 C16 H16A 104.6(16) . .
C15 C16 H16B 109(2) . .
H16A C16 H16B 103(3) . .
C15 C16 H16C 111(2) . .
H16A C16 H16C 117(3) . .
H16B C16 H16C 112(3) . .
C15 C17 H17A 113.0(17) . .
C15 C17 H17B 112.1(17) . .
H17A C17 H17B 106(2) . .
C15 C17 H17C 107.2(17) . .
H17A C17 H17C 108(2) . .
H17B C17 H17C 110(2) . .
C15 C18 H18A 110.2(18) . .
C15 C18 H18B 108.9(17) . .
H18A C18 H18B 106(2) . .
C15 C18 H18C 110.4(19) . .
H18A C18 H18C 112(3) . .
H18B C18 H18C 109(2) . .
O2 C19 Mo1 177.5(2) . .
O1 C20 Mo1 177.1(2) . .
C22 C21 Mo1 66.77(11) . .
C22 C21 H21A 116.5(16) . .
Mo1 C21 H21A 111.0(15) . .
C22 C21 H21B 121.7(17) . .
Mo1 C21 H21B 112.6(17) . .
H21A C21 H21B 117(2) . .
C21 C22 C23 116.2(2) . .
C21 C22 Mo1 77.57(12) . .
C23 C22 Mo1 75.49(11) . .
C21 C22 H22 120.5(17) . .
C23 C22 H22 122.5(17) . .
Mo1 C22 H22 107.8(17) . .
C22 C23 Mo1 67.03(10) . .
C22 C23 H23A 123.3(15) . .
Mo1 C23 H23A 112.9(16) . .
C22 C23 H23B 120.4(18) . .
Mo1 C23 H23B 112.3(18) . .
H23A C23 H23B 112(2) . .
F3 C24 F2 107.14(18) . .
F3 C24 F1 107.27(17) . .
F2 C24 F1 107.02(16) . .
F3 C24 S1 111.80(14) . .
F2 C24 S1 111.39(14) . .
F1 C24 S1 111.93(13) . .
O10 C25 C26 109.27(15) . .
O10 C25 H25A 112.4(15) . .
C26 C25 H25A 107.4(15) . .
O10 C25 H25B 108.9(16) . .
C26 C25 H25B 110.2(16) . .
H25A C25 H25B 109(2) . .
O11 C26 C25 108.16(15) . .
O11 C26 H26A 109.9(15) . .
C25 C26 H26A 110.6(15) . .
O11 C26 H26B 110.2(15) . .
C25 C26 H26B 111.4(15) . .
H26A C26 H26B 106(2) . .
O11 C27 C28 109.56(15) . .
O11 C27 H27A 109.3(14) . .
C28 C27 H27A 109.5(15) . .
O11 C27 H27B 110.8(16) . .
C28 C27 H27B 107.8(16) . .
H27A C27 H27B 110(2) . .
O12 C28 C27 114.89(16) . .
O12 C28 H28A 106.0(15) . .
C27 C28 H28A 111.1(15) . .
O12 C28 H28B 109.7(15) . .
C27 C28 H28B 106.4(15) . .
H28A C28 H28B 109(2) . .
O12 C29 C30 108.68(16) . .
O12 C29 H29A 110.7(14) . .
C30 C29 H29A 109.3(14) . .
O12 C29 H29B 109.1(17) . .
C30 C29 H29B 110.6(17) . .
H29A C29 H29B 108(2) . .
O10 C30 C29 109.34(16) 2_556 .
O10 C30 H30A 109.6(15) 2_556 .
C29 C30 H30A 111.1(15) . .
O10 C30 H30B 107.6(17) 2_556 .
C29 C30 H30B 109.4(17) . .
H30A C30 H30B 110(2) . .
O7 C31 C32 111.07(14) . .
O7 C31 H31A 109.0(15) . .
C32 C31 H31A 108.5(15) . .
O7 C31 H31B 109.9(15) . .
C32 C31 H31B 107.2(15) . .
H31A C31 H31B 111(2) . .
O8 C32 C31 110.15(14) . .
O8 C32 H32A 109.6(15) . .
C31 C32 H32A 110.8(15) . .
O8 C32 H32B 110.4(16) . .
C31 C32 H32B 108.5(16) . .
H32A C32 H32B 107(2) . .
O8 C33 C34 109.32(14) . .
O8 C33 H33A 110.4(15) . .
C34 C33 H33A 108.3(15) . .
O8 C33 H33B 110.3(14) . .
C34 C33 H33B 110.4(14) . .
H33A C33 H33B 108(2) . .
O9 C34 C33 108.92(13) . .
O9 C34 H34A 109.5(14) . .
C33 C34 H34A 110.4(14) . .
O9 C34 H34B 110.2(16) . .
C33 C34 H34B 108.6(15) . .
H34A C34 H34B 109(2) . .
O9 C35 C36 108.18(13) . 2_566
O9 C35 H35A 108.7(15) . .
C36 C35 H35A 113.0(15) 2_566 .
O9 C35 H35B 108.4(17) . .
C36 C35 H35B 111.1(17) 2_566 .
H35A C35 H35B 107(2) . .
O7 C36 C35 109.57(14) . 2_566
O7 C36 H36A 110.0(13) . .
C35 C36 H36A 109.7(13) 2_566 .
O7 C36 H36B 112.2(16) . .
C35 C36 H36B 109.1(16) 2_566 .
H36A C36 H36B 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C20 1.9571(19) .
Mo1 C19 1.971(2) .
Mo1 C22 2.1900(19) .
Mo1 N2 2.2096(13) .
Mo1 O3 2.2196(13) .
Mo1 N1 2.2700(14) .
Mo1 C23 2.3028(19) .
Mo1 C21 2.3275(19) .
S1 O6 1.4380(15) .
S1 O4 1.4395(15) .
S1 O5 1.4440(15) .
S1 C24 1.8296(19) .
F1 C24 1.336(2) .
F2 C24 1.333(2) .
F3 C24 1.332(2) .
O1 C20 1.163(2) .
O2 C19 1.156(3) .
O3 H3O 0.78(3) .
O3 H3P 0.76(3) .
O7 C36 1.425(2) .
O7 C31 1.432(2) .
O8 C33 1.427(2) .
O8 C32 1.430(2) .
O9 C35 1.428(2) .
O9 C34 1.433(2) .
O10 C25 1.418(2) .
O10 C30 1.420(2) 2_556
O11 C27 1.413(2) .
O11 C26 1.421(2) .
O12 C28 1.420(2) .
O12 C29 1.425(2) .
O13 H13O 0.77(3) .
O13 H13P 0.77(3) .
N1 C1 1.349(2) .
N1 C5 1.3510(19) .
N2 C6 1.3540(19) .
N2 C10 1.354(2) .
C1 C2 1.382(2) .
C1 H1 0.92(3) .
C2 C3 1.396(2) .
C2 H2 0.93(3) .
C3 C4 1.396(2) .
C3 C11 1.523(2) .
C4 C5 1.395(2) .
C4 H4 0.94(2) .
C5 C6 1.481(2) .
C6 C7 1.396(2) .
C7 C8 1.397(2) .
C7 H7 0.93(2) .
C8 C9 1.401(2) .
C8 C15 1.525(2) .
C9 C10 1.380(2) .
C9 H9 0.94(3) .
C10 H10 0.91(2) .
C11 C14 1.531(3) .
C11 C13 1.534(3) .
C11 C12 1.538(3) .
C12 H12A 0.93(3) .
C12 H12B 1.00(3) .
C12 H12C 1.01(3) .
C13 H13A 0.94(3) .
C13 H13B 1.01(3) .
C13 H13C 0.97(3) .
C14 H14A 0.92(3) .
C14 H14B 1.02(4) .
C14 H14C 1.00(3) .
C15 C18 1.530(3) .
C15 C17 1.536(2) .
C15 C16 1.538(3) .
C16 H16A 0.96(3) .
C16 H16B 0.99(4) .
C16 H16C 1.02(4) .
C17 H17A 0.97(3) .
C17 H17B 0.97(3) .
C17 H17C 0.98(3) .
C18 H18A 0.96(3) .
C18 H18B 0.98(3) .
C18 H18C 0.99(3) .
C21 C22 1.389(3) .
C21 H21A 1.00(3) .
C21 H21B 0.99(3) .
C22 C23 1.448(3) .
C22 H22 0.95(3) .
C23 H23A 1.00(3) .
C23 H23B 0.93(3) .
C25 C26 1.502(3) .
C25 H25A 0.99(3) .
C25 H25B 0.98(3) .
C26 H26A 0.99(3) .
C26 H26B 0.97(3) .
C27 C28 1.509(3) .
C27 H27A 0.97(2) .
C27 H27B 1.00(3) .
C28 H28A 1.01(3) .
C28 H28B 1.01(3) .
C29 C30 1.505(3) .
C29 H29A 0.99(2) .
C29 H29B 1.04(3) .
C30 O10 1.420(2) 2_556
C30 H30A 1.00(3) .
C30 H30B 1.03(3) .
C31 C32 1.502(3) .
C31 H31A 0.93(3) .
C31 H31B 0.97(2) .
C32 H32A 0.94(3) .
C32 H32B 0.96(3) .
C33 C34 1.503(3) .
C33 H33A 0.93(2) .
C33 H33B 0.96(2) .
C34 H34A 0.94(2) .
C34 H34B 0.97(3) .
C35 C36 1.508(3) 2_566
C35 H35A 0.93(3) .
C35 H35B 0.96(3) .
C36 C35 1.508(2) 2_566
C36 H36A 1.01(2) .
C36 H36B 0.95(3) .
