#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308855.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_4308855
loop_
_publ_author_name
'Michel Guerro'
'Thierry Roisnel'
'Pascal Pellon'
'Dominique Lorcy'
_publ_section_title
;
Redox-Active Dithiafulvenyldiphenylphosphine as a Mono- or Bidentate
Ligand: Intramolecular Coupling Reaction in the Coordination Sphere of a
Metal Carbonyl Fragment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3347
_journal_page_last               3355
_journal_paper_doi               10.1021/ic0501465
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H32 Mo1 O4 P2 S4, C0.5 O0.5 H2'
_chemical_formula_sum            'C40.5 H34 Mo O4.5 P2 S4'
_chemical_formula_weight         878.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-12-21T17:39:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.153(5)
_cell_angle_beta                 97.856(5)
_cell_angle_gamma                100.075(5)
_cell_formula_units_Z            4
_cell_length_a                   12.361(5)
_cell_length_b                   17.884(5)
_cell_length_c                   19.837(5)
_cell_measurement_reflns_used    42095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     4016(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.80743E-1
_diffrn_orient_matrix_UB_12      -0.10853E-2
_diffrn_orient_matrix_UB_13      0.1614E-2
_diffrn_orient_matrix_UB_21      -0.108587E-1
_diffrn_orient_matrix_UB_22      0.106826E-1
_diffrn_orient_matrix_UB_23      -0.467359E-1
_diffrn_orient_matrix_UB_31      -0.201732E-1
_diffrn_orient_matrix_UB_32      -0.595053E-1
_diffrn_orient_matrix_UB_33      -0.273384E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59157
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         16996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+7.2812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                9722
_reflns_number_total             16996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501465si20050128_123303.cif
_cod_data_source_block           mg52
_cod_original_formula_sum        'C40.50 H34 Mo O4.50 P2 S4'
_cod_database_code               4308855
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.72719(3) 0.62513(2) 0.725098(19) 0.03068(10) Uani 1 1 d . . .
P101 P 0.83783(10) 0.53098(7) 0.65767(6) 0.0310(3) Uani 1 1 d . . .
P102 P 0.88522(9) 0.73595(7) 0.72433(5) 0.0257(2) Uani 1 1 d . . .
S101 S 0.81912(12) 0.50778(8) 0.49640(6) 0.0510(3) Uani 1 1 d . . .
S102 S 0.97055(10) 0.67566(8) 0.52796(6) 0.0435(3) Uani 1 1 d . . .
S103 S 1.19690(9) 0.69675(7) 0.63961(6) 0.0390(3) Uani 1 1 d . . .
S104 S 1.17860(9) 0.82188(7) 0.76914(6) 0.0388(3) Uani 1 1 d . . .
C102 C 0.6572(4) 0.7106(3) 0.7789(3) 0.0472(13) Uani 1 1 d . . .
O101 O 0.5791(3) 0.6108(3) 0.5757(2) 0.0700(12) Uani 1 1 d . . .
O102 O 0.6201(4) 0.7611(3) 0.8125(2) 0.0845(14) Uani 1 1 d . . .
O103 O 0.8177(4) 0.6250(3) 0.88209(19) 0.0710(12) Uani 1 1 d . . .
O104 O 0.5290(3) 0.4926(3) 0.7305(2) 0.0778(13) Uani 1 1 d . . .
C101 C 0.6372(4) 0.6168(3) 0.6280(3) 0.0411(11) Uani 1 1 d . . .
C103 C 0.7931(4) 0.6262(3) 0.8249(3) 0.0419(12) Uani 1 1 d . . .
C104 C 0.6032(4) 0.5393(4) 0.7271(3) 0.0496(13) Uani 1 1 d . . .
C105 C 0.8824(4) 0.5681(3) 0.5867(2) 0.0305(10) Uani 1 1 d . . .
C106 C 0.9476(3) 0.6420(3) 0.6019(2) 0.0284(10) Uani 1 1 d . . .
C107 C 0.9934(3) 0.7035(2) 0.6751(2) 0.0249(9) Uani 1 1 d . . .
C108 C 1.1057(3) 0.7367(2) 0.6945(2) 0.0255(9) Uani 1 1 d . . .
C109 C 1.3120(3) 0.8259(3) 0.7485(2) 0.0389(11) Uani 1 1 d . . .
C110 C 1.3204(3) 0.7678(3) 0.6893(3) 0.0410(12) Uani 1 1 d . . .
C111 C 1.4022(4) 0.8937(4) 0.8010(3) 0.0630(16) Uani 1 1 d . . .
H11A H 1.3707 0.9253 0.8386 0.095 Uiso 1 1 calc R . .
H11B H 1.4353 0.9273 0.7762 0.095 Uiso 1 1 calc R . .
H11C H 1.4587 0.8723 0.8219 0.095 Uiso 1 1 calc R . .
C112 C 1.4259(4) 0.7561(4) 0.6617(3) 0.0636(16) Uani 1 1 d . . .
H11D H 1.4081 0.7097 0.6181 0.095 Uiso 1 1 calc R . .
H11E H 1.4781 0.7477 0.6977 0.095 Uiso 1 1 calc R . .
H11F H 1.4589 0.8032 0.6518 0.095 Uiso 1 1 calc R . .
C113 C 0.8307(4) 0.6518(3) 0.4789(2) 0.0450(12) Uani 1 1 d . . .
C116 C 0.6506(5) 0.5469(4) 0.4171(3) 0.082(2) Uani 1 1 d . . .
H11G H 0.5985 0.5393 0.4475 0.123 Uiso 1 1 calc R . .
H11H H 0.6459 0.4962 0.38 0.123 Uiso 1 1 calc R . .
H11I H 0.6326 0.5852 0.3952 0.123 Uiso 1 1 calc R . .
C114 C 0.7680(4) 0.5783(4) 0.4623(2) 0.0478(13) Uani 1 1 d . . .
C121 C 0.9694(4) 0.5275(3) 0.7105(2) 0.0371(11) Uani 1 1 d . . .
C122 C 1.0710(4) 0.5385(3) 0.6895(3) 0.0519(14) Uani 1 1 d . . .
H122 H 1.0736 0.5427 0.6441 0.062 Uiso 1 1 calc R . .
C123 C 1.1701(5) 0.5433(4) 0.7354(4) 0.0761(19) Uani 1 1 d . . .
H123 H 1.2387 0.552 0.7213 0.091 Uiso 1 1 calc R . .
C124 C 1.1652(6) 0.5352(4) 0.8016(4) 0.080(2) Uani 1 1 d . . .
H124 H 1.2311 0.5404 0.8333 0.097 Uiso 1 1 calc R . .
C125 C 1.0642(6) 0.5195(4) 0.8212(3) 0.0695(19) Uani 1 1 d . . .
H125 H 1.0613 0.5111 0.865 0.083 Uiso 1 1 calc R . .
C126 C 0.9670(5) 0.5162(3) 0.7765(3) 0.0524(14) Uani 1 1 d . . .
H126 H 0.8987 0.5062 0.7905 0.063 Uiso 1 1 calc R . .
C131 C 0.7715(4) 0.4243(3) 0.6097(2) 0.0377(11) Uani 1 1 d . . .
C132 C 0.6581(4) 0.4016(3) 0.5787(3) 0.0495(13) Uani 1 1 d . . .
H132 H 0.6166 0.4409 0.5829 0.059 Uiso 1 1 calc R . .
C133 C 0.6056(5) 0.3210(4) 0.5413(3) 0.0617(15) Uani 1 1 d . . .
H133 H 0.5297 0.3063 0.52 0.074 Uiso 1 1 calc R . .
C134 C 0.6667(6) 0.2629(3) 0.5361(3) 0.0661(17) Uani 1 1 d . . .
H134 H 0.6317 0.2087 0.5117 0.079 Uiso 1 1 calc R . .
C136 C 0.8303(5) 0.3646(3) 0.6027(3) 0.0549(14) Uani 1 1 d . . .
H136 H 0.9066 0.3786 0.6229 0.066 Uiso 1 1 calc R . .
C141 C 0.9612(3) 0.7977(3) 0.8165(2) 0.0291(10) Uani 1 1 d . . .
C142 C 0.9646(4) 0.8795(3) 0.8465(2) 0.0386(11) Uani 1 1 d . . .
H142 H 0.9266 0.9049 0.8197 0.046 Uiso 1 1 calc R . .
C143 C 1.0245(5) 0.9233(3) 0.9162(3) 0.0571(15) Uani 1 1 d . . .
H143 H 1.0265 0.9781 0.9361 0.068 Uiso 1 1 calc R . .
C144 C 1.0809(5) 0.8862(4) 0.9560(3) 0.0621(16) Uani 1 1 d . . .
H144 H 1.1211 0.916 1.0028 0.075 Uiso 1 1 calc R . .
C145 C 1.0780(4) 0.8054(4) 0.9268(3) 0.0544(15) Uani 1 1 d . . .
H145 H 1.1168 0.7806 0.9537 0.065 Uiso 1 1 calc R . .
C146 C 1.0177(4) 0.7608(3) 0.8577(2) 0.0394(11) Uani 1 1 d . . .
H146 H 1.0149 0.7057 0.8385 0.047 Uiso 1 1 calc R . .
C151 C 0.8485(3) 0.8106(3) 0.6844(2) 0.0302(10) Uani 1 1 d . . .
C152 C 0.9299(4) 0.8658(3) 0.6721(3) 0.0412(12) Uani 1 1 d . . .
H152 H 1.0051 0.8652 0.6841 0.049 Uiso 1 1 calc R . .
C153 C 0.9013(4) 0.9216(3) 0.6425(3) 0.0514(13) Uani 1 1 d . . .
H153 H 0.9572 0.9584 0.6348 0.062 Uiso 1 1 calc R . .
C154 C 0.7910(4) 0.9230(3) 0.6242(3) 0.0509(13) Uani 1 1 d . . .
H154 H 0.7719 0.9612 0.6048 0.061 Uiso 1 1 calc R . .
C155 C 0.7088(4) 0.8679(3) 0.6346(3) 0.0527(14) Uani 1 1 d . . .
H155 H 0.6338 0.8678 0.6209 0.063 Uiso 1 1 calc R . .
C156 C 0.7369(4) 0.8126(3) 0.6652(3) 0.0435(12) Uani 1 1 d . . .
H156 H 0.6805 0.7763 0.6731 0.052 Uiso 1 1 calc R . .
C135 C 0.7779(6) 0.2842(3) 0.5663(3) 0.0707(18) Uani 1 1 d . . .
H135 H 0.8188 0.2447 0.5624 0.085 Uiso 1 1 calc R . .
C115 C 0.7948(5) 0.7222(4) 0.4626(3) 0.0741(19) Uani 1 1 d . . .
H11J H 0.8565 0.7688 0.4811 0.111 Uiso 1 1 calc R . .
H11K H 0.733 0.7341 0.4852 0.111 Uiso 1 1 calc R . .
H11L H 0.7722 0.7083 0.4112 0.111 Uiso 1 1 calc R . .
Mo2 Mo 1.52270(3) 1.13781(3) 0.68264(2) 0.03829(11) Uani 1 1 d . . .
P201 P 1.32383(10) 1.12316(7) 0.70611(6) 0.0343(3) Uani 1 1 d . . .
P202 P 1.58982(10) 1.17422(7) 0.81628(6) 0.0362(3) Uani 1 1 d . . .
S201 S 1.55373(12) 1.37182(8) 0.88405(7) 0.0507(3) Uani 1 1 d . . .
S202 S 1.34059(11) 1.30413(8) 0.91245(7) 0.0493(3) Uani 1 1 d . . .
S203 S 1.34907(11) 1.12574(9) 0.93325(7) 0.0486(3) Uani 1 1 d . . .
S204 S 1.17372(11) 1.04216(8) 0.78993(7) 0.0462(3) Uani 1 1 d . . .
O201 O 1.5930(5) 1.3248(3) 0.7038(3) 0.111(2) Uani 1 1 d . . .
O202 O 1.7575(3) 1.1266(3) 0.6430(2) 0.0783(13) Uani 1 1 d . . .
O203 O 1.4279(4) 1.1020(4) 0.5182(2) 0.1107(19) Uani 1 1 d . . .
O204 O 1.4825(3) 0.9478(2) 0.6443(2) 0.0764(13) Uani 1 1 d . . .
C201 C 1.5627(6) 1.2584(4) 0.6974(3) 0.0663(17) Uani 1 1 d . . .
C202 C 1.6716(5) 1.1322(3) 0.6583(3) 0.0514(13) Uani 1 1 d . . .
C203 C 1.4598(5) 1.1149(4) 0.5783(3) 0.0659(17) Uani 1 1 d . . .
C204 C 1.4955(4) 1.0166(3) 0.6602(3) 0.0477(13) Uani 1 1 d . . .
C205 C 1.3024(4) 1.1033(3) 0.7901(2) 0.0341(10) Uani 1 1 d . . .
C206 C 1.3777(4) 1.1416(3) 0.8522(2) 0.0334(10) Uani 1 1 d . . .
C207 C 1.4780(4) 1.2070(3) 0.8604(2) 0.0344(10) Uani 1 1 d . . .
C208 C 1.4647(4) 1.2842(3) 0.8832(2) 0.0362(11) Uani 1 1 d . . .
C209 C 1.4603(5) 1.4359(3) 0.9037(2) 0.0501(14) Uani 1 1 d . . .
C210 C 1.3648(5) 1.4054(3) 0.9175(3) 0.0520(14) Uani 1 1 d . . .
C211 C 1.5005(6) 1.5206(3) 0.9022(3) 0.0730(19) Uani 1 1 d . . .
H21A H 1.5736 1.526 0.8905 0.11 Uiso 1 1 calc R . .
H21B H 1.5043 1.5596 0.9489 0.11 Uiso 1 1 calc R . .
H21C H 1.449 1.5296 0.8663 0.11 Uiso 1 1 calc R . .
C212 C 1.2714(5) 1.4467(4) 0.9374(3) 0.0752(19) Uani 1 1 d . . .
H21D H 1.2121 1.4094 0.9447 0.113 Uiso 1 1 calc R . .
H21E H 1.2431 1.4645 0.899 0.113 Uiso 1 1 calc R . .
H21F H 1.2997 1.4924 0.9813 0.113 Uiso 1 1 calc R . .
C213 C 1.2096(4) 1.1371(3) 0.9299(3) 0.0480(13) Uani 1 1 d . . .
C214 C 1.1350(4) 1.1029(3) 0.8683(3) 0.0491(13) Uani 1 1 d . . .
C215 C 1.1894(5) 1.1907(4) 1.0015(3) 0.0726(18) Uani 1 1 d . . .
H21G H 1.2573 1.2076 1.0377 0.109 Uiso 1 1 calc R . .
H21H H 1.131 1.1608 1.0166 0.109 Uiso 1 1 calc R . .
H21I H 1.1674 1.2373 0.9952 0.109 Uiso 1 1 calc R . .
C216 C 1.0157(4) 1.1113(4) 0.8552(3) 0.0687(17) Uani 1 1 d . . .
H21J H 0.9798 1.0802 0.8058 0.103 Uiso 1 1 calc R . .
H21K H 1.0151 1.1672 0.8645 0.103 Uiso 1 1 calc R . .
H21L H 0.9762 1.0918 0.8871 0.103 Uiso 1 1 calc R . .
C221 C 1.2347(4) 1.0334(3) 0.6344(2) 0.0346(10) Uani 1 1 d . . .
C222 C 1.1834(4) 1.0400(3) 0.5702(2) 0.0455(12) Uani 1 1 d . . .
H222 H 1.1889 1.0907 0.5657 0.055 Uiso 1 1 calc R . .
C223 C 1.1248(4) 0.9722(4) 0.5134(3) 0.0538(14) Uani 1 1 d . . .
H223 H 1.0913 0.9773 0.4706 0.065 Uiso 1 1 calc R . .
C224 C 1.1153(4) 0.8976(4) 0.5191(3) 0.0586(15) Uani 1 1 d . . .
H224 H 1.0737 0.8523 0.4807 0.07 Uiso 1 1 calc R . .
C225 C 1.1669(4) 0.8883(3) 0.5816(3) 0.0514(13) Uani 1 1 d . . .
H225 H 1.1614 0.8373 0.5853 0.062 Uiso 1 1 calc R . .
C226 C 1.2268(4) 0.9567(3) 0.6382(2) 0.0416(12) Uani 1 1 d . . .
H226 H 1.2628 0.9511 0.6801 0.05 Uiso 1 1 calc R . .
C231 C 1.2409(4) 1.1999(3) 0.7087(2) 0.0396(11) Uani 1 1 d . . .
C232 C 1.2954(5) 1.2796(3) 0.7250(2) 0.0476(13) Uani 1 1 d . . .
H232 H 1.3733 1.2936 0.7326 0.057 Uiso 1 1 calc R . .
C233 C 1.2350(5) 1.3388(3) 0.7302(3) 0.0610(16) Uani 1 1 d . . .
H233 H 1.2725 1.3923 0.741 0.073 Uiso 1 1 calc R . .
C234 C 1.1205(6) 1.3188(4) 0.7193(3) 0.0681(18) Uani 1 1 d . . .
H234 H 1.0802 1.3586 0.7225 0.082 Uiso 1 1 calc R . .
C235 C 1.0649(5) 1.2400(4) 0.7037(3) 0.0681(17) Uani 1 1 d . . .
H235 H 0.987 1.2266 0.6963 0.082 Uiso 1 1 calc R . .
C236 C 1.1248(5) 1.1806(3) 0.6990(3) 0.0565(14) Uani 1 1 d . . .
H236 H 1.087 1.1274 0.6892 0.068 Uiso 1 1 calc R . .
C241 C 1.7168(4) 1.2535(3) 0.8642(3) 0.0472(12) Uani 1 1 d . . .
C242 C 1.7928(5) 1.2794(4) 0.8266(4) 0.081(2) Uani 1 1 d . . .
H242 H 1.7766 1.2585 0.7762 0.097 Uiso 1 1 calc R . .
C243 C 1.8923(7) 1.3357(5) 0.8621(5) 0.128(4) Uani 1 1 d . . .
H243 H 1.9423 1.3528 0.836 0.153 Uiso 1 1 calc R . .
C244 C 1.9161(7) 1.3659(5) 0.9366(5) 0.113(3) Uani 1 1 d . . .
H244 H 1.9832 1.4034 0.9608 0.136 Uiso 1 1 calc R . .
C245 C 1.8428(6) 1.3416(4) 0.9758(4) 0.084(2) Uani 1 1 d . . .
H245 H 1.8593 1.3628 1.0261 0.101 Uiso 1 1 calc R . .
C246 C 1.7440(5) 1.2853(3) 0.9392(3) 0.0620(15) Uani 1 1 d . . .
H246 H 1.6944 1.2682 0.9656 0.074 Uiso 1 1 calc R . .
C251 C 1.6222(4) 1.0951(3) 0.8517(3) 0.0389(11) Uani 1 1 d . . .
C252 C 1.6048(4) 1.0927(3) 0.9191(3) 0.0463(12) Uani 1 1 d . . .
H252 H 1.5738 1.1316 0.9479 0.056 Uiso 1 1 calc R . .
C253 C 1.6333(5) 1.0327(4) 0.9431(3) 0.0590(15) Uani 1 1 d . . .
H253 H 1.6199 1.0309 0.9876 0.071 Uiso 1 1 calc R . .
C254 C 1.6812(5) 0.9758(4) 0.9017(4) 0.0686(18) Uani 1 1 d . . .
H254 H 1.6998 0.9354 0.9181 0.082 Uiso 1 1 calc R . .
C255 C 1.7016(4) 0.9785(3) 0.8364(3) 0.0604(16) Uani 1 1 d . . .
H255 H 1.7355 0.9407 0.8088 0.072 Uiso 1 1 calc R . .
C256 C 1.6716(4) 1.0378(3) 0.8114(3) 0.0476(13) Uani 1 1 d . . .
H256 H 1.6851 1.039 0.7667 0.057 Uiso 1 1 calc R . .
C501 C 0.4177(9) 0.7067(7) 0.9261(7) 0.160(4) Uani 1 1 d . . .
H50A H 0.4767 0.7469 0.9627 0.24 Uiso 1 1 calc R . .
H50B H 0.4492 0.6664 0.896 0.24 Uiso 1 1 calc R . .
H50C H 0.3653 0.6818 0.9487 0.24 Uiso 1 1 calc R . .
O502 O 0.3701(17) 0.7382(10) 0.8895(7) 0.340(9) Uani 1 1 d . . .
H502 H 0.3825 0.7226 0.8484 0.51 Uiso 1 1 calc R . .
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 0 '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'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.215
3 -2 1 0.16
0 -2 1 0.26
0 2 -1 0.239
0 0 1 0.064
0 0 -1 0.025
-1 -15 10 0.244
-6 2 1 0.252
-4 -1 2 0.206
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
C102 Mo1 C104 91.2(2) . . ?
C102 Mo1 C103 84.48(19) . . ?
C104 Mo1 C103 84.6(2) . . ?
C102 Mo1 C101 92.05(19) . . ?
C104 Mo1 C101 87.1(2) . . ?
C103 Mo1 C101 170.94(19) . . ?
C102 Mo1 P101 172.43(16) . . ?
C104 Mo1 P101 96.34(15) . . ?
C103 Mo1 P101 95.64(13) . . ?
C101 Mo1 P101 88.90(13) . . ?
C102 Mo1 P102 88.13(16) . . ?
C104 Mo1 P102 179.20(15) . . ?
C103 Mo1 P102 94.90(15) . . ?
C101 Mo1 P102 93.34(14) . . ?
P101 Mo1 P102 84.32(4) . . ?
C131 P101 C121 102.9(2) . . ?
C131 P101 C105 104.2(2) . . ?
C121 P101 C105 103.9(2) . . ?
C131 P101 Mo1 120.12(16) . . ?
C121 P101 Mo1 116.19(14) . . ?
C105 P101 Mo1 107.78(13) . . ?
C107 P102 C141 105.15(18) . . ?
C107 P102 C151 100.63(18) . . ?
C141 P102 C151 103.80(19) . . ?
C107 P102 Mo1 116.55(14) . . ?
C141 P102 Mo1 111.26(14) . . ?
C151 P102 Mo1 117.84(15) . . ?
C105 S101 C114 102.0(2) . . ?
C113 S102 C106 100.2(2) . . ?
C110 S103 C108 97.6(2) . . ?
C109 S104 C108 97.8(2) . . ?
O102 C102 Mo1 177.2(4) . . ?
O101 C101 Mo1 174.4(4) . . ?
O103 C103 Mo1 172.1(4) . . ?
O104 C104 Mo1 176.4(5) . . ?
C106 C105 S101 120.4(3) . . ?
C106 C105 P101 122.5(3) . . ?
S101 C105 P101 116.5(3) . . ?
C105 C106 C107 126.2(4) . . ?
C105 C106 S102 118.1(3) . . ?
C107 C106 S102 115.4(3) . . ?
C108 C107 C106 118.6(3) . . ?
C108 C107 P102 127.1(3) . . ?
C106 C107 P102 113.7(3) . . ?
C107 C108 S104 128.3(3) . . ?
C107 C108 S103 120.4(3) . . ?
S104 C108 S103 111.3(2) . . ?
C110 C109 C111 128.7(4) . . ?
C110 C109 S104 116.5(4) . . ?
C111 C109 S104 114.8(3) . . ?
C109 C110 C112 126.7(5) . . ?
C109 C110 S103 116.8(3) . . ?
C112 C110 S103 116.5(4) . . ?
C109 C111 H11A 109.5 . . ?
C109 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C109 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C114 C113 C115 126.7(5) . . ?
C114 C113 S102 119.3(4) . . ?
C115 C113 S102 114.0(4) . . ?
C114 C116 H11G 109.5 . . ?
C114 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C113 C114 C116 125.8(5) . . ?
C113 C114 S101 119.9(4) . . ?
C116 C114 S101 114.2(5) . . ?
C122 C121 C126 118.4(4) . . ?
C122 C121 P101 123.5(4) . . ?
C126 C121 P101 118.1(4) . . ?
C121 C122 C123 120.8(5) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C124 C123 C122 119.2(6) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C125 C124 C123 120.6(5) . . ?
C125 C124 H124 119.7 . . ?
C123 C124 H124 119.7 . . ?
C124 C125 C126 120.1(6) . . ?
C124 C125 H125 120 . . ?
C126 C125 H125 120 . . ?
C125 C126 C121 120.8(6) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C136 C131 C132 118.1(5) . . ?
C136 C131 P101 122.3(4) . . ?
C132 C131 P101 119.5(4) . . ?
C131 C132 C133 120.8(5) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 H132 119.6 . . ?
C134 C133 C132 119.5(6) . . ?
C134 C133 H133 120.3 . . ?
C132 C133 H133 120.3 . . ?
C135 C134 C133 120.3(6) . . ?
C135 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C131 C136 C135 121.1(6) . . ?
C131 C136 H136 119.4 . . ?
C135 C136 H136 119.4 . . ?
C142 C141 C146 119.1(4) . . ?
C142 C141 P102 122.6(3) . . ?
C146 C141 P102 118.3(3) . . ?
C143 C142 C141 120.0(5) . . ?
C143 C142 H142 120 . . ?
C141 C142 H142 120 . . ?
C144 C143 C142 120.4(5) . . ?
C144 C143 H143 119.8 . . ?
C142 C143 H143 119.8 . . ?
C145 C144 C143 120.0(5) . . ?
C145 C144 H144 120 . . ?
C143 C144 H144 120 . . ?
C144 C145 C146 120.3(5) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C145 C146 C141 120.2(5) . . ?
C145 C146 H146 119.9 . . ?
C141 C146 H146 119.9 . . ?
C152 C151 C156 117.9(4) . . ?
C152 C151 P102 121.6(3) . . ?
C156 C151 P102 120.4(4) . . ?
C153 C152 C151 121.1(4) . . ?
C153 C152 H152 119.5 . . ?
C151 C152 H152 119.5 . . ?
C154 C153 C152 120.2(5) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C153 C154 C155 119.7(5) . . ?
C153 C154 H154 120.2 . . ?
C155 C154 H154 120.2 . . ?
C154 C155 C156 120.4(5) . . ?
C154 C155 H155 119.8 . . ?
C156 C155 H155 119.8 . . ?
C155 C156 C151 120.6(5) . . ?
C155 C156 H156 119.7 . . ?
C151 C156 H156 119.7 . . ?
C134 C135 C136 120.1(6) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C202 Mo2 C203 89.0(2) . . ?
C202 Mo2 C204 86.3(2) . . ?
C203 Mo2 C204 87.8(2) . . ?
C202 Mo2 C201 87.8(2) . . ?
C203 Mo2 C201 89.3(3) . . ?
C204 Mo2 C201 173.4(2) . . ?
C202 Mo2 P202 95.15(16) . . ?
C203 Mo2 P202 175.04(17) . . ?
C204 Mo2 P202 95.27(14) . . ?
C201 Mo2 P202 88.10(17) . . ?
C202 Mo2 P201 171.84(16) . . ?
C203 Mo2 P201 89.02(16) . . ?
C204 Mo2 P201 85.70(14) . . ?
C201 Mo2 P201 100.13(17) . . ?
P202 Mo2 P201 87.29(4) . . ?
C221 P201 C231 102.4(2) . . ?
C221 P201 C205 103.3(2) . . ?
C231 P201 C205 100.16(19) . . ?
C221 P201 Mo2 107.92(14) . . ?
C231 P201 Mo2 123.81(17) . . ?
C205 P201 Mo2 116.70(14) . . ?
C207 P202 C241 105.5(2) . . ?
C207 P202 C251 104.0(2) . . ?
C241 P202 C251 98.8(2) . . ?
C207 P202 Mo2 107.44(14) . . ?
C241 P202 Mo2 120.38(18) . . ?
C251 P202 Mo2 118.94(16) . . ?
C208 S201 C209 97.0(3) . . ?
C210 S202 C208 96.9(3) . . ?
C213 S203 C206 101.8(2) . . ?
C205 S204 C214 101.9(2) . . ?
O201 C201 Mo2 174.4(5) . . ?
O202 C202 Mo2 178.1(5) . . ?
O203 C203 Mo2 177.4(5) . . ?
O204 C204 Mo2 176.4(5) . . ?
C206 C205 S204 119.8(3) . . ?
C206 C205 P201 120.7(3) . . ?
S204 C205 P201 119.0(2) . . ?
C205 C206 C207 123.3(4) . . ?
C205 C206 S203 119.2(4) . . ?
C207 C206 S203 116.9(3) . . ?
C208 C207 C206 116.5(4) . . ?
C208 C207 P202 125.3(4) . . ?
C206 C207 P202 116.0(3) . . ?
C207 C208 S201 128.4(4) . . ?
C207 C208 S202 119.9(4) . . ?
S201 C208 S202 111.6(2) . . ?
C210 C209 C211 127.6(5) . . ?
C210 C209 S201 116.9(4) . . ?
C211 C209 S201 115.5(5) . . ?
C209 C210 C212 128.1(5) . . ?
C209 C210 S202 117.0(4) . . ?
C212 C210 S202 114.9(5) . . ?
C209 C211 H21A 109.5 . . ?
C209 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C209 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C214 C213 C215 126.2(5) . . ?
C214 C213 S203 119.8(4) . . ?
C215 C213 S203 113.9(4) . . ?
C213 C214 C216 126.3(5) . . ?
C213 C214 S204 120.0(4) . . ?
C216 C214 S204 113.6(4) . . ?
C213 C215 H21G 109.5 . . ?
C213 C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C213 C215 H21I 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C214 C216 H21J 109.5 . . ?
C214 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C214 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C226 C221 C222 117.9(4) . . ?
C226 C221 P201 121.7(3) . . ?
C222 C221 P201 119.9(4) . . ?
C223 C222 C221 120.6(5) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C224 C223 C222 120.5(5) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 120.8(5) . . ?
C223 C224 H224 119.6 . . ?
C225 C224 H224 119.6 . . ?
C226 C225 C224 118.4(5) . . ?
C226 C225 H225 120.8 . . ?
C224 C225 H225 120.8 . . ?
C225 C226 C221 121.8(4) . . ?
C225 C226 H226 119.1 . . ?
C221 C226 H226 119.1 . . ?
C232 C231 C236 118.8(4) . . ?
C232 C231 P201 119.5(4) . . ?
C236 C231 P201 121.6(4) . . ?
C231 C232 C233 120.6(5) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 H232 119.7 . . ?
C234 C233 C232 120.1(6) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 120.2(5) . . ?
C233 C234 H234 119.9 . . ?
C235 C234 H234 119.9 . . ?
C234 C235 C236 120.0(6) . . ?
C234 C235 H235 120 . . ?
C236 C235 H235 120 . . ?
C235 C236 C231 120.3(6) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C242 C241 C246 117.7(5) . . ?
C242 C241 P202 120.8(4) . . ?
C246 C241 P202 121.3(4) . . ?
C243 C242 C241 121.6(6) . . ?
C243 C242 H242 119.2 . . ?
C241 C242 H242 119.2 . . ?
C244 C243 C242 118.9(7) . . ?
C244 C243 H243 120.5 . . ?
C242 C243 H243 120.5 . . ?
C245 C244 C243 121.2(7) . . ?
C245 C244 H244 119.4 . . ?
C243 C244 H244 119.4 . . ?
C244 C245 C246 118.9(7) . . ?
C244 C245 H245 120.6 . . ?
C246 C245 H245 120.6 . . ?
C245 C246 C241 121.7(6) . . ?
C245 C246 H246 119.2 . . ?
C241 C246 H246 119.2 . . ?
C256 C251 C252 118.1(4) . . ?
C256 C251 P202 118.5(4) . . ?
C252 C251 P202 123.3(4) . . ?
C253 C252 C251 120.3(5) . . ?
C253 C252 H252 119.8 . . ?
C251 C252 H252 119.8 . . ?
C254 C253 C252 120.5(6) . . ?
C254 C253 H253 119.8 . . ?
C252 C253 H253 119.8 . . ?
C255 C254 C253 120.0(5) . . ?
C255 C254 H254 120 . . ?
C253 C254 H254 120 . . ?
C254 C255 C256 119.9(5) . . ?
C254 C255 H255 120.1 . . ?
C256 C255 H255 120.1 . . ?
C251 C256 C255 121.1(5) . . ?
C251 C256 H256 119.4 . . ?
C255 C256 H256 119.4 . . ?
O502 C501 H50A 109.5 . . ?
O502 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
O502 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C501 O502 H502 109.5 . . ?
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 C102 1.981(5) . ?
Mo1 C104 1.985(6) . ?
Mo1 C103 2.029(5) . ?
Mo1 C101 2.037(5) . ?
Mo1 P101 2.5291(12) . ?
Mo1 P102 2.5331(14) . ?
P101 C131 1.824(5) . ?
P101 C121 1.833(4) . ?
P101 C105 1.842(4) . ?
P102 C107 1.831(4) . ?
P102 C141 1.832(4) . ?
P102 C151 1.840(4) . ?
S101 C105 1.762(4) . ?
S101 C114 1.772(6) . ?
S102 C113 1.772(5) . ?
S102 C106 1.788(4) . ?
S103 C110 1.745(5) . ?
S103 C108 1.761(4) . ?
S104 C109 1.748(4) . ?
S104 C108 1.753(4) . ?
C102 O102 1.150(5) . ?
O101 C101 1.141(5) . ?
O103 C103 1.141(5) . ?
O104 C104 1.151(6) . ?
C105 C106 1.341(6) . ?
C106 C107 1.483(5) . ?
C107 C108 1.361(5) . ?
C109 C110 1.333(6) . ?
C109 C111 1.491(7) . ?
C110 C112 1.505(6) . ?
C111 H11A 0.96 . ?
C111 H11B 0.96 . ?
C111 H11C 0.96 . ?
C112 H11D 0.96 . ?
C112 H11E 0.96 . ?
C112 H11F 0.96 . ?
C113 C114 1.318(7) . ?
C113 C115 1.516(7) . ?
C116 C114 1.507(7) . ?
C116 H11G 0.96 . ?
C116 H11H 0.96 . ?
C116 H11I 0.96 . ?
C121 C122 1.377(7) . ?
C121 C126 1.388(6) . ?
C122 C123 1.395(7) . ?
C122 H122 0.93 . ?
C123 C124 1.373(9) . ?
C123 H123 0.93 . ?
C124 C125 1.367(9) . ?
C124 H124 0.93 . ?
C125 C126 1.373(7) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C136 1.376(6) . ?
C131 C132 1.385(7) . ?
C132 C133 1.387(7) . ?
C132 H132 0.93 . ?
C133 C134 1.374(8) . ?
C133 H133 0.93 . ?
C134 C135 1.357(8) . ?
C134 H134 0.93 . ?
C136 C135 1.381(7) . ?
C136 H136 0.93 . ?
C141 C142 1.387(6) . ?
C141 C146 1.391(6) . ?
C142 C143 1.384(6) . ?
C142 H142 0.93 . ?
C143 C144 1.374(8) . ?
C143 H143 0.93 . ?
C144 C145 1.371(8) . ?
C144 H144 0.93 . ?
C145 C146 1.380(6) . ?
C145 H145 0.93 . ?
C146 H146 0.93 . ?
C151 C152 1.384(6) . ?
C151 C156 1.390(6) . ?
C152 C153 1.379(6) . ?
C152 H152 0.93 . ?
C153 C154 1.369(7) . ?
C153 H153 0.93 . ?
C154 C155 1.371(7) . ?
C154 H154 0.93 . ?
C155 C156 1.380(6) . ?
C155 H155 0.93 . ?
C156 H156 0.93 . ?
C135 H135 0.93 . ?
C115 H11J 0.96 . ?
C115 H11K 0.96 . ?
C115 H11L 0.96 . ?
Mo2 C202 1.977(5) . ?
Mo2 C203 1.993(6) . ?
Mo2 C204 2.029(6) . ?
Mo2 C201 2.043(7) . ?
Mo2 P202 2.5048(14) . ?
Mo2 P201 2.5479(16) . ?
P201 C221 1.828(5) . ?
P201 C231 1.844(4) . ?
P201 C205 1.851(4) . ?
P202 C207 1.820(4) . ?
P202 C241 1.831(5) . ?
P202 C251 1.843(5) . ?
S201 C208 1.744(5) . ?
S201 C209 1.762(5) . ?
S202 C210 1.751(5) . ?
S202 C208 1.767(5) . ?
S203 C213 1.766(5) . ?
S203 C206 1.787(4) . ?
S204 C205 1.765(5) . ?
S204 C214 1.777(5) . ?
O201 C201 1.143(7) . ?
O202 C202 1.156(6) . ?
O203 C203 1.141(6) . ?
O204 C204 1.146(6) . ?
C205 C206 1.339(6) . ?
C206 C207 1.501(6) . ?
C207 C208 1.359(6) . ?
C209 C210 1.312(8) . ?
C209 C211 1.520(7) . ?
C210 C212 1.508(7) . ?
C211 H21A 0.96 . ?
C211 H21B 0.96 . ?
C211 H21C 0.96 . ?
C212 H21D 0.96 . ?
C212 H21E 0.96 . ?
C212 H21F 0.96 . ?
C213 C214 1.323(7) . ?
C213 C215 1.526(7) . ?
C214 C216 1.504(7) . ?
C215 H21G 0.96 . ?
C215 H21H 0.96 . ?
C215 H21I 0.96 . ?
C216 H21J 0.96 . ?
C216 H21K 0.96 . ?
C216 H21L 0.96 . ?
C221 C226 1.385(6) . ?
C221 C222 1.391(6) . ?
C222 C223 1.371(7) . ?
C222 H222 0.93 . ?
C223 C224 1.360(8) . ?
C223 H223 0.93 . ?
C224 C225 1.385(7) . ?
C224 H224 0.93 . ?
C225 C226 1.380(7) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
C231 C232 1.380(7) . ?
C231 C236 1.388(7) . ?
C232 C233 1.386(7) . ?
C232 H232 0.93 . ?
C233 C234 1.368(8) . ?
C233 H233 0.93 . ?
C234 C235 1.373(8) . ?
C234 H234 0.93 . ?
C235 C236 1.386(7) . ?
C235 H235 0.93 . ?
C236 H236 0.93 . ?
C241 C242 1.381(7) . ?
C241 C246 1.386(7) . ?
C242 C243 1.381(9) . ?
C242 H242 0.93 . ?
C243 C244 1.375(11) . ?
C243 H243 0.93 . ?
C244 C245 1.371(10) . ?
C244 H244 0.93 . ?
C245 C246 1.380(8) . ?
C245 H245 0.93 . ?
C246 H246 0.93 . ?
C251 C256 1.380(6) . ?
C251 C252 1.395(6) . ?
C252 C253 1.380(7) . ?
C252 H252 0.93 . ?
C253 C254 1.373(8) . ?
C253 H253 0.93 . ?
C254 C255 1.366(8) . ?
C254 H254 0.93 . ?
C255 C256 1.386(7) . ?
C255 H255 0.93 . ?
C256 H256 0.93 . ?
C501 O502 1.202(12) . ?
C501 H50A 0.96 . ?
C501 H50B 0.96 . ?
C501 H50C 0.96 . ?
O502 H502 0.82 . ?
