#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:11:12 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231788.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_7231788
loop_
_publ_author_name
'Elsayed Moussa, Mehdi'
'Peresypkina, Eugenia'
'Virovets, Alexander V.'
'Venus, Dominik'
'Balázs, Gábor'
'Scheer, Manfred'
_publ_section_title
;
 Tuning the dimensionality of organometallic--organic hybrid polymers
 assembled from [Cp2Mo2(CO)4(η2-P2)], bipyridyl linkers and AgI ions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7417
_journal_paper_doi               10.1039/C8CE01792A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum
'C101.45 H48.54 Ag2 Al2 Cl2.9 F72 Mo8 N2 O24 P8'
_chemical_formula_weight         4435.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.930(6)
_cell_length_b                   21.739(2)
_cell_length_c                   30.936(2)
_cell_measurement_reflns_used    79257
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      1.1
_cell_volume                     14076(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      Helium
_diffrn_ambient_temperature      10(2)
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 5.814
_diffrn_detector_type            'DECTIRS PILATUS 6M'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measurement_device_type  '1-cycle diffractometer'
_diffrn_measurement_method       φ-scans
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6702
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.754
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            103797
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        23.700
_diffrn_reflns_theta_max         31.441
_diffrn_reflns_theta_min         1.080
_diffrn_source                   'DESY PetraIII P11 beamline'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       'elongated thin plate'
_exptl_crystal_F_000             8546.2
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2663
_refine_ls_number_reflns         40700
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²+20.5125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                37247
_reflns_number_total             40700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01792a2.cif
_cod_data_source_block           ems163-2
_cod_depositor_comments
'Adding full bibliography for 7231788--7231791.cif.'
_cod_original_formula_sum
'C101.45 H48.54 Ag2 Al2 Cl2.90 F72 Mo8 N2 O24 P8'
_cod_database_code               7231788
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.36266(2) 0.48127(2) 0.77175(2) 0.01938(9) Uani 1 1 d . . . . .
Ag2 Ag 0.13779(2) 0.52530(2) 0.72645(2) 0.01956(9) Uani 1 1 d . . . . .
Mo1 Mo 0.30103(3) 0.67526(3) 0.70716(2) 0.02019(11) Uani 1 1 d . . . . .
Mo2 Mo 0.26477(3) 0.66686(2) 0.80205(2) 0.01892(11) Uani 1 1 d . . . . .
Mo3 Mo 0.19764(3) 0.33136(3) 0.79073(2) 0.02036(11) Uani 1 1 d . . . . .
Mo4 Mo 0.23652(3) 0.33812(2) 0.69644(2) 0.01908(11) Uani 1 1 d . . . . .
Mo5 Mo 0.54300(3) 0.40957(3) 0.69686(2) 0.02928(14) Uani 1 1 d . . . . .
Mo6 Mo 0.56761(3) 0.53587(3) 0.73282(2) 0.02668(13) Uani 1 1 d . . . . .
Mo7 Mo -0.04349(3) 0.59126(3) 0.80636(3) 0.03058(15) Uani 1 1 d . . . . .
Mo8 Mo -0.06628(3) 0.47103(3) 0.76161(2) 0.02767(14) Uani 1 1 d . . . . .
P1 P 0.31254(8) 0.58530(8) 0.75828(6) 0.0209(3) Uani 1 1 d . . . . .
P2 P 0.22001(7) 0.60721(8) 0.73848(6) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.18757(8) 0.42066(7) 0.73895(6) 0.0205(3) Uani 1 1 d . . . . .
P4 P 0.27961(8) 0.39918(8) 0.76003(6) 0.0205(3) Uani 1 1 d . . . . .
P5 P 0.47074(8) 0.46877(9) 0.74164(6) 0.0263(3) Uani 1 1 d . . . . .
P6 P 0.55218(9) 0.44226(12) 0.77614(8) 0.0366(5) Uani 1 1 d . . . . .
P7 P 0.03082(8) 0.53902(9) 0.75857(7) 0.0260(3) Uani 1 1 d . . . . .
P8 P -0.04924(10) 0.57103(12) 0.72527(8) 0.0385(5) Uani 1 1 d . . . . .
C11C C 0.3915(3) 0.6760(3) 0.7263(3) 0.0270(13) Uani 1 1 d . . . . .
C12C C 0.3219(4) 0.6076(3) 0.6660(3) 0.0285(14) Uani 1 1 d . . . . .
O11C O 0.4451(2) 0.6805(3) 0.7358(2) 0.0358(13) Uani 1 1 d . . . . .
O12C O 0.3343(3) 0.5698(3) 0.6415(2) 0.0385(14) Uani 1 1 d . . . . .
C21C C 0.1865(3) 0.7126(3) 0.7843(2) 0.0266(14) Uani 1 1 d . . . . .
C22C C 0.2074(3) 0.6073(3) 0.8308(2) 0.0253(13) Uani 1 1 d . . . . .
O21C O 0.1413(3) 0.7392(2) 0.77560(19) 0.0325(11) Uani 1 1 d . . . . .
O22C O 0.1735(3) 0.5744(3) 0.8493(2) 0.0350(12) Uani 1 1 d . . . . .
C31C C 0.1718(3) 0.3996(3) 0.8306(2) 0.0248(13) Uani 1 1 d . . . . .
C32C C 0.1070(3) 0.3280(3) 0.7698(2) 0.0252(13) Uani 1 1 d . . . . .
O31C O 0.1578(3) 0.4361(3) 0.8545(2) 0.0359(13) Uani 1 1 d . . . . .
O32C O 0.0561(2) 0.3244(3) 0.7588(2) 0.0376(13) Uani 1 1 d . . . . .
C41C C 0.2934(4) 0.3996(3) 0.6686(2) 0.0274(14) Uani 1 1 d . . . . .
C42C C 0.3156(3) 0.2936(3) 0.7153(2) 0.0237(13) Uani 1 1 d . . . . .
O41C O 0.3245(3) 0.4342(3) 0.6512(2) 0.0373(13) Uani 1 1 d . . . . .
O42C O 0.3601(3) 0.2665(3) 0.7242(2) 0.0348(12) Uani 1 1 d . . . . .
C51C C 0.5127(5) 0.3360(6) 0.7345(5) 0.032(3) Uani 0.6667 1 d . . P A 1
O51C O 0.4949(4) 0.2949(4) 0.7517(4) 0.042(2) Uani 0.6667 1 d . . P A 1
C52C C 0.5125(17) 0.3364(16) 0.7154(12) 0.045(9) Uiso 0.3333 1 d . . P A 2
O52C O 0.4958(14) 0.2841(14) 0.7241(10) 0.066(7) Uiso 0.3333 1 d . . P A 2
C53C C 0.6323(4) 0.3915(4) 0.7151(3) 0.0347(17) Uani 1 1 d . . . . .
O53C O 0.6841(3) 0.3806(3) 0.7244(2) 0.0394(13) Uani 1 1 d . . . . .
C61C C 0.5047(3) 0.5656(3) 0.6893(3) 0.0279(14) Uani 1 1 d . . . . .
O61C O 0.4713(3) 0.5853(3) 0.6640(2) 0.0405(14) Uani 1 1 d . . . . .
C62C C 0.5226(9) 0.5822(8) 0.7756(6) 0.015(3) Uani 0.5 1 d . U P B 1
O62C O 0.4998(9) 0.6117(9) 0.8038(7) 0.028(3) Uani 0.5 1 d . . P B 1
C63C C 0.5140(10) 0.5679(12) 0.7844(8) 0.032(5) Uani 0.5 1 d . . P B 2
O63C O 0.4859(10) 0.5928(10) 0.8096(8) 0.041(5) Uani 0.5 1 d . . P B 2
C71C C -0.1310(4) 0.6115(4) 0.7875(3) 0.0332(16) Uani 1 1 d . . . . .
O71C O -0.1828(3) 0.6247(3) 0.7779(2) 0.0385(13) Uani 1 1 d . . . . .
C73C C -0.0132(9) 0.6703(9) 0.7876(6) 0.030(4) Uani 0.62 1 d . . P C 1
O73C O 0.0057(5) 0.7172(5) 0.7758(5) 0.047(3) Uani 0.62 1 d . . P C 1
C72C C -0.0101(17) 0.6684(16) 0.7688(11) 0.039(9) Uani 0.38 1 d . . P C 2
O72C O 0.0079(12) 0.7089(11) 0.7471(10) 0.066(7) Uani 0.38 1 d . . P C 2
C81C C -0.0136(4) 0.4346(4) 0.7150(3) 0.0368(19) Uani 1 1 d . . . . .
C82C C -0.0072(3) 0.4359(3) 0.8050(3) 0.0309(15) Uani 1 1 d . . . . .
O81C O 0.0155(3) 0.4145(3) 0.6866(2) 0.0396(14) Uani 1 1 d . . . . .
O82C O 0.0253(3) 0.4141(3) 0.8306(2) 0.0398(14) Uani 1 1 d . . . . .
C11P C 0.3209(3) 0.7776(3) 0.6893(3) 0.0294(15) Uani 1 1 d . . . . .
H11P H 0.358312 0.802455 0.699154 0.035 Uiso 1 1 calc R U . . .
C12P C 0.3182(4) 0.7417(4) 0.6508(3) 0.0337(17) Uani 1 1 d . . . . .
H12P H 0.353132 0.738125 0.628947 0.040 Uiso 1 1 calc R U . . .
C13P C 0.2543(4) 0.7172(4) 0.6461(3) 0.0321(16) Uani 1 1 d . . . . .
H13P H 0.236898 0.694257 0.620712 0.038 Uiso 1 1 calc R U . . .
C14P C 0.2190(3) 0.7399(4) 0.6825(3) 0.0294(15) Uani 1 1 d . . . . .
H14P H 0.172299 0.733168 0.687569 0.035 Uiso 1 1 calc R U . . .
C15P C 0.2597(3) 0.7771(3) 0.7088(3) 0.0264(13) Uani 1 1 d . . . . .
H15P H 0.246679 0.800482 0.735150 0.032 Uiso 1 1 calc R U . . .
C21P C 0.2929(3) 0.7570(3) 0.8376(2) 0.0259(13) Uani 1 1 d . . . . .
H21P H 0.271402 0.797808 0.834153 0.031 Uiso 1 1 calc R U . . .
C22P C 0.3482(4) 0.7374(4) 0.8152(3) 0.0308(15) Uani 1 1 d . . . . .
H22P H 0.371857 0.761447 0.792758 0.037 Uiso 1 1 calc R U . . .
C23P C 0.3671(3) 0.6797(3) 0.8326(3) 0.0300(15) Uani 1 1 d . . . . .
H23P H 0.406344 0.656121 0.824392 0.036 Uiso 1 1 calc R U . . .
C24P C 0.3232(4) 0.6632(4) 0.8655(3) 0.0314(15) Uani 1 1 d . . . . .
H24P H 0.326892 0.627213 0.885513 0.038 Uiso 1 1 calc R U . . .
C25P C 0.2769(4) 0.7120(3) 0.8683(3) 0.0277(14) Uani 1 1 d . . . . .
H25P H 0.242950 0.715939 0.890863 0.033 Uiso 1 1 calc R U . . .
C31P C 0.2411(4) 0.2895(4) 0.8517(3) 0.0364(17) Uani 1 1 d . . . . .
H31P H 0.256834 0.313658 0.877029 0.044 Uiso 1 1 calc R U . . .
C32P C 0.2800(4) 0.2688(4) 0.8172(3) 0.0327(16) Uani 1 1 d . . . . .
H32P H 0.326984 0.275790 0.813769 0.039 Uiso 1 1 calc R U . . .
C33P C 0.2409(4) 0.2308(3) 0.7911(3) 0.0279(14) Uani 1 1 d . . . . .
H33P H 0.255138 0.207126 0.765085 0.033 Uiso 1 1 calc R U . . .
C34P C 0.1788(4) 0.2293(3) 0.8098(3) 0.0311(15) Uani 1 1 d . . . . .
H34P H 0.142260 0.203508 0.799597 0.037 Uiso 1 1 calc R U . . .
C35P C 0.1796(4) 0.2656(4) 0.8477(3) 0.0326(16) Uani 1 1 d . . . . .
H35P H 0.144480 0.269012 0.869490 0.039 Uiso 1 1 calc R U . . .
C41P C 0.1536(3) 0.2669(3) 0.6824(2) 0.0254(13) Uani 1 1 d . . . . .
H41P H 0.128826 0.243550 0.704618 0.031 Uiso 1 1 calc R U . . .
C42P C 0.1364(3) 0.3248(3) 0.6643(2) 0.0291(14) Uani 1 1 d . . . . .
H42P H 0.096931 0.348736 0.671381 0.035 Uiso 1 1 calc R U . . .
C43P C 0.1802(4) 0.3397(3) 0.6324(2) 0.0287(14) Uani 1 1 d . . . . .
H43P H 0.177044 0.375578 0.612315 0.034 Uiso 1 1 calc R U . . .
C44P C 0.2264(4) 0.2917(4) 0.6296(2) 0.0289(14) Uani 1 1 d . . . . .
H44P H 0.260658 0.287778 0.607207 0.035 Uiso 1 1 calc R U . . .
C45P C 0.2100(3) 0.2466(3) 0.6616(3) 0.0282(14) Uani 1 1 d . . . . .
H45P H 0.231319 0.205925 0.665827 0.034 Uiso 1 1 calc R U . . .
C51P C 0.5816(5) 0.3993(7) 0.6280(3) 0.057(3) Uani 1 1 d . . . . .
H51P H 0.627792 0.396361 0.620159 0.068 Uiso 1 1 calc R U . . .
C52P C 0.5444(5) 0.4550(6) 0.6277(3) 0.046(2) Uani 1 1 d . . . . .
H52P H 0.559712 0.497261 0.620092 0.055 Uiso 1 1 calc R U . . .
C53P C 0.4797(5) 0.4366(5) 0.6371(3) 0.044(2) Uani 1 1 d . . . . .
H53P H 0.441324 0.464028 0.637550 0.053 Uiso 1 1 calc R U . . .
C54P C 0.4798(6) 0.3731(5) 0.6414(4) 0.066(4) Uani 1 1 d . . . . .
H54P H 0.440723 0.347190 0.645313 0.079 Uiso 1 1 calc R U . . .
C55P C 0.5423(6) 0.3501(6) 0.6362(4) 0.064(4) Uani 1 1 d . . . . .
H55P H 0.554651 0.305686 0.634595 0.077 Uiso 1 1 calc R U . . .
C61P C 0.6446(16) 0.5924(14) 0.6987(12) 0.029(7) Uani 0.44 1 d . . P B 1
H61A H 0.641323 0.613606 0.670048 0.035 Uiso 0.44 1 calc R U P B 1
C62P C 0.670(2) 0.526(2) 0.708(2) 0.053(18) Uani 0.44 1 d . . P B 1
H62A H 0.684003 0.496021 0.685078 0.064 Uiso 0.44 1 calc R U P B 1
C63P C 0.6749(16) 0.5155(12) 0.7519(12) 0.035(7) Uani 0.44 1 d . . P B 1
H63A H 0.691470 0.477551 0.766220 0.042 Uiso 0.44 1 calc R U P B 1
C64P C 0.6514(13) 0.5733(14) 0.7742(10) 0.036(6) Uani 0.44 1 d . U P B 1
H64A H 0.650454 0.580486 0.806107 0.043 Uiso 0.44 1 calc R U P B 1
C65P C 0.6300(14) 0.6175(14) 0.7405(11) 0.034(7) Uani 0.44 1 d . . P B 1
H65A H 0.614796 0.660362 0.746140 0.040 Uiso 0.44 1 calc R U P B 1
C66P C 0.6713(13) 0.5331(18) 0.7000(14) 0.032(6) Uani 0.56 1 d . . P B 2
H66A H 0.685608 0.498866 0.680691 0.038 Uiso 0.56 1 calc R U P B 2
C67P C 0.6774(9) 0.5310(8) 0.7448(7) 0.020(3) Uani 0.56 1 d . U P B 2
H67A H 0.700600 0.499006 0.761893 0.024 Uiso 0.56 1 calc R U P B 2
C68P C 0.6345(12) 0.6217(12) 0.7226(8) 0.037(6) Uani 0.56 1 d . . P B 2
H68A H 0.620410 0.665621 0.722590 0.044 Uiso 0.56 1 calc R U P B 2
C69P C 0.6568(9) 0.5880(11) 0.7597(8) 0.036(4) Uani 0.56 1 d . . P B 2
H69A H 0.662120 0.604544 0.789652 0.043 Uiso 0.56 1 calc R U P B 2
C70P C 0.6437(15) 0.5841(15) 0.6851(11) 0.041(7) Uani 0.56 1 d . . P B 2
C71P C -0.0494(12) 0.6346(10) 0.8766(7) 0.045(5) Uani 0.6 1 d . . P C 1
H71P H -0.062976 0.677460 0.883873 0.054 Uiso 0.6 1 calc R U P C 1
C72P C 0.0161(8) 0.6138(9) 0.8691(6) 0.035(3) Uani 0.6 1 d . . P C 1
H72P H 0.055618 0.639562 0.870657 0.042 Uiso 0.6 1 calc R U P C 1
C73P C 0.0135(12) 0.5491(10) 0.8680(8) 0.033(4) Uani 0.6 1 d . . P C 1
H73P H 0.051220 0.520971 0.866432 0.039 Uiso 0.6 1 calc R U P C 1
C74P C -0.0493(11) 0.5307(9) 0.8735(6) 0.028(4) Uani 0.6 1 d . . P C 1
C75P C -0.0896(12) 0.5794(9) 0.8780(8) 0.044(5) Uani 0.6 1 d . . P C 1
C76P C -0.0407(12) 0.6537(15) 0.8622(12) 0.044(7) Uani 0.4 1 d . . P C 2
H76P H -0.055011 0.697565 0.861861 0.053 Uiso 0.4 1 calc R U P C 2
C77P C -0.0817(12) 0.6002(13) 0.8746(10) 0.031(6) Uani 0.4 1 d . U P C 2
H77P H -0.127182 0.600379 0.884513 0.037 Uiso 0.4 1 calc R U P C 2
C78P C -0.042(2) 0.5507(19) 0.8681(17) 0.060(13) Uani 0.4 1 d . . P C 2
H78P H -0.056645 0.507449 0.873134 0.071 Uiso 0.4 1 calc R U P C 2
C79P C 0.0210(15) 0.5650(14) 0.8611(11) 0.026(6) Uani 0.4 1 d . U P C 2
H79P H 0.057725 0.535636 0.859980 0.031 Uiso 0.4 1 calc R U P C 2
C80P C 0.0237(11) 0.6333(12) 0.8545(10) 0.032(5) Uani 0.4 1 d . . P C 2
H80P H 0.062167 0.659234 0.848561 0.038 Uiso 0.4 1 calc R U P C 2
C82P C -0.1709(3) 0.4736(4) 0.7903(3) 0.0364(18) Uani 1 1 d . . . . .
H82P H -0.187240 0.503710 0.812440 0.040 Uiso 1 1 d . . . . .
C81P C -0.1443(6) 0.4152(7) 0.7927(6) 0.029(3) Uani 0.6 1 d . . P D 1
H81P H -0.138425 0.392586 0.820554 0.035 Uiso 0.6 1 calc R U P D 1
C83P C -0.1749(6) 0.4872(9) 0.7426(6) 0.028(3) Uani 0.6 1 d . U P D 1
H83P H -0.193349 0.524957 0.728929 0.033 Uiso 0.6 1 calc R U P D 1
C84P C -0.1506(5) 0.4337(6) 0.7203(4) 0.023(2) Uani 0.6 1 d . U P D 1
H84P H -0.150181 0.427442 0.688234 0.027 Uiso 0.6 1 calc R U P D 1
C85P C -0.1320(5) 0.3888(6) 0.7523(5) 0.025(2) Uani 0.6 1 d . . P D 1
H85P H -0.118548 0.345405 0.746633 0.030 Uiso 0.6 1 calc R U P D 1
C86P C -0.1489(14) 0.4142(14) 0.7366(11) 0.046(6) Uiso 0.4 1 d . . P D 2
H86P H -0.149916 0.396553 0.706749 0.055 Uiso 0.4 1 calc R U P D 2
C87P C -0.1773(18) 0.4696(15) 0.7471(12) 0.042(9) Uiso 0.4 1 d . . P D 2
H87P H -0.201832 0.497644 0.727616 0.051 Uiso 0.4 1 calc R U P D 2
C88P C -0.1410(18) 0.4142(16) 0.8081(11) 0.047(9) Uiso 0.4 1 d . . P D 2
H88P H -0.135400 0.401491 0.838951 0.056 Uiso 0.4 1 calc R U P D 2
C90P C -0.1298(15) 0.3811(15) 0.7718(11) 0.050(8) Uiso 0.4 1 d . . P D 2
H90P H -0.113458 0.337856 0.771061 0.060 Uiso 0.4 1 calc R U P D 2
N1 N 0.1370(3) 0.5138(3) 0.3470(2) 0.0265(11) Uani 1 1 d . . . . .
N2 N 0.1302(3) 0.5223(3) 0.65122(19) 0.0265(12) Uani 1 1 d . . . . .
C1L C 0.1931(4) 0.5125(3) 0.3669(3) 0.0333(16) Uani 1 1 d . . . . .
H1L H 0.230012 0.514004 0.349055 0.040 Uiso 1 1 calc R U . . .
C2L C 0.2035(4) 0.5093(3) 0.4108(3) 0.0369(18) Uani 1 1 d . . . . .
H2L H 0.245885 0.508749 0.421716 0.044 Uiso 0.5 1 calc R U P E 1
H2LA H 0.243939 0.505326 0.424412 0.044 Uiso 0.5 1 calc R U P F 2
C3L C 0.1552(7) 0.5070(6) 0.4374(4) 0.0213(6) Uiso 0.5 1 d . . P G 1
C4L C 0.0948(7) 0.5029(6) 0.4188(5) 0.0213(6) Uiso 0.5 1 d . . P G 1
H4L H 0.058999 0.494426 0.436730 0.026 Uiso 0.5 1 calc R U P G 1
C6L C 0.1597(6) 0.5077(6) 0.4831(4) 0.0213(6) Uiso 0.5 1 d D . P G 1
C7L C 0.1616(6) 0.5105(6) 0.5180(4) 0.0213(6) Uiso 0.5 1 d D . P G 1
C8L C 0.1423(7) 0.5121(6) 0.5628(4) 0.0213(6) Uiso 0.5 1 d . . P G 1
C9L C 0.1877(7) 0.5114(7) 0.5847(5) 0.0213(6) Uiso 0.5 1 d . . P G 1
H9L H 0.228624 0.509125 0.571557 0.026 Uiso 0.5 1 calc R U P G 1
C3LA C 0.1266(7) 0.5139(6) 0.4385(4) 0.0213(6) Uiso 0.5 1 d . . P G 2
C4LA C 0.0853(7) 0.5135(6) 0.4168(5) 0.0213(6) Uiso 0.5 1 d . . P G 2
H4LA H 0.044566 0.514671 0.430386 0.026 Uiso 0.5 1 calc R U P G 2
C6LA C 0.1148(6) 0.5124(6) 0.4808(4) 0.0213(6) Uiso 0.5 1 d D . P G 2
C7LA C 0.1118(6) 0.5157(6) 0.5132(4) 0.0213(6) Uiso 0.5 1 d D . P G 2
C8LA C 0.1158(7) 0.5183(6) 0.5596(4) 0.0213(6) Uiso 0.5 1 d . . P G 2
C9LA C 0.1732(6) 0.5108(7) 0.5790(5) 0.0213(6) Uiso 0.5 1 d . . P G 2
H9LA H 0.209272 0.503107 0.561208 0.026 Uiso 0.5 1 calc R U P G 2
C5L C 0.0848(4) 0.5114(4) 0.3724(3) 0.0351(17) Uani 1 1 d . . . . .
H5L H 0.043073 0.515124 0.360655 0.042 Uiso 0.5 1 calc R U P G 1
H5LA H 0.044471 0.508056 0.358564 0.042 Uiso 0.5 1 calc R U P G 2
C10L C 0.1835(4) 0.5138(4) 0.6279(3) 0.0338(16) Uani 1 1 d . . . . .
H10L H 0.222223 0.508974 0.643548 0.041 Uiso 0.5 1 calc R U P G 1
H10A H 0.224544 0.509964 0.640727 0.041 Uiso 0.5 1 calc R U P G 2
C11L C 0.0751(4) 0.5272(4) 0.6294(3) 0.0376(18) Uani 1 1 d . U . . .
H11L H 0.037516 0.532297 0.646299 0.045 Uiso 1 1 calc R U . . .
C12L C 0.0669(4) 0.5257(3) 0.5851(3) 0.0326(15) Uani 1 1 d . . . . .
H12L H 0.027943 0.531047 0.569797 0.039 Uiso 0.5 1 calc R U P G 1
H12A H 0.025316 0.530165 0.573192 0.039 Uiso 0.5 1 calc R U P G 2
Al1A Al 0.43639(18) 0.22293(18) 0.50063(19) 0.0159(7) Uani 0.75 1 d . . P H 1
O1A O 0.5138(3) 0.2239(3) 0.4861(2) 0.0252(13) Uani 0.75 1 d . . P H 1
O2A O 0.4006(3) 0.2923(3) 0.5139(3) 0.0240(13) Uani 0.75 1 d . . P H 1
Al1B Al 0.4246(6) 0.2165(6) 0.4994(7) 0.016(3) Uiso 0.25 1 d . . P H 2
O1B O 0.5122(10) 0.2238(9) 0.5166(8) 0.024(4) Uiso 0.25 1 d . . P H 2
O2B O 0.4000(10) 0.2907(9) 0.4858(8) 0.024(4) Uiso 0.25 1 d . . P H 2
C1 C 0.5754(3) 0.2240(3) 0.4993(3) 0.0294(12) Uani 1 1 d . . . . .
C11A C 0.6163(7) 0.2567(5) 0.4642(5) 0.037(3) Uani 0.7 1 d . . P H 1
F11A F 0.6782(3) 0.2457(4) 0.4673(3) 0.0401(17) Uani 0.7 1 d . . P H 1
F11B F 0.6079(4) 0.3188(3) 0.4668(3) 0.0396(17) Uani 0.7 1 d . . P H 1
F11C F 0.5981(3) 0.2415(3) 0.4243(2) 0.0279(13) Uani 0.7 1 d . . P H 1
C13A C 0.5837(6) 0.2581(5) 0.5418(4) 0.032(2) Uani 0.7 1 d . . P H 1
F13A F 0.5481(4) 0.3079(3) 0.5440(3) 0.0430(19) Uani 0.7 1 d . . P H 1
F13B F 0.5659(4) 0.2213(4) 0.5753(2) 0.0388(17) Uani 0.7 1 d . . P H 1
F13C F 0.6451(4) 0.2757(4) 0.5493(3) 0.0403(17) Uani 0.7 1 d . . P H 1
C11B C 0.585(3) 0.259(2) 0.4561(18) 0.069(13) Uiso 0.3 1 d . . P H 2
F11D F 0.5745(13) 0.2266(12) 0.4269(8) 0.054(7) Uiso 0.3 1 d . . P H 2
F11E F 0.6426(14) 0.2772(12) 0.4492(9) 0.065(6) Uiso 0.3 1 d . . P H 2
F11F F 0.5455(10) 0.3084(9) 0.4603(7) 0.047(4) Uiso 0.3 1 d . . P H 2
C13B C 0.613(2) 0.2625(15) 0.5375(11) 0.036(6) Uiso 0.3 1 d . . P H 2
F13D F 0.6758(12) 0.2462(11) 0.5351(8) 0.059(6) Uiso 0.3 1 d . . P H 2
F13E F 0.5945(13) 0.2452(11) 0.5763(9) 0.058(6) Uiso 0.3 1 d . . P H 2
F13F F 0.6080(12) 0.3222(11) 0.5357(8) 0.059(6) Uiso 0.3 1 d . . P H 2
C12 C 0.6005(3) 0.1570(3) 0.5027(3) 0.0322(13) Uani 1 1 d . . . . .
F12A F 0.6541(3) 0.1535(3) 0.5267(2) 0.0314(14) Uani 0.7 1 d . . P I 1
F12B F 0.6118(3) 0.1325(3) 0.4646(2) 0.0290(13) Uani 0.7 1 d . . P I 1
F12C F 0.5566(3) 0.1217(3) 0.5232(2) 0.0289(13) Uani 0.7 1 d . . P I 1
F12D F 0.5598(12) 0.1243(12) 0.4810(8) 0.065(6) Uiso 0.3 1 d . . P I 2
F12E F 0.6535(11) 0.1575(10) 0.4746(7) 0.054(5) Uiso 0.3 1 d . . P I 2
F12F F 0.6134(9) 0.1350(8) 0.5378(6) 0.038(4) Uiso 0.3 1 d . . P I 2
C2 C 0.3779(2) 0.3467(2) 0.5010(3) 0.0214(9) Uani 1 1 d D . . . .
C21 C 0.3321(4) 0.3413(4) 0.4632(3) 0.0242(17) Uani 0.7 1 d . . P H 1
F21A F 0.2910(3) 0.2931(3) 0.4698(2) 0.0269(12) Uani 0.7 1 d . . P H 1
F21B F 0.3648(4) 0.3320(3) 0.4260(2) 0.0329(14) Uani 0.7 1 d . . P H 1
F21C F 0.2960(3) 0.3920(3) 0.4568(2) 0.0329(14) Uani 0.7 1 d . . P H 1
C22 C 0.3416(4) 0.3779(4) 0.5395(3) 0.0255(18) Uani 0.7 1 d . . P H 1
F22A F 0.3353(3) 0.4388(3) 0.5341(2) 0.0302(14) Uani 0.7 1 d . . P H 1
F22B F 0.3739(3) 0.3690(3) 0.57644(19) 0.0253(12) Uani 0.7 1 d . . P H 1
F22C F 0.2843(3) 0.3516(4) 0.5441(3) 0.0401(18) Uani 0.7 1 d . . P H 1
C23 C 0.4355(5) 0.3884(5) 0.4893(5) 0.042(4) Uani 0.7 1 d . . P H 1
F23A F 0.4759(3) 0.3575(3) 0.4627(2) 0.0340(15) Uani 0.7 1 d . . P H 1
F23B F 0.4664(3) 0.4101(3) 0.5237(3) 0.0393(16) Uani 0.7 1 d . . P H 1
F23C F 0.4163(3) 0.4375(3) 0.4643(2) 0.0375(16) Uani 0.7 1 d . . P H 1
C24 C 0.2978(18) 0.3392(13) 0.5024(9) 0.067(9) Uiso 0.3 1 d D . P H 2
F24A F 0.2827(15) 0.3880(14) 0.5331(10) 0.083(8) Uiso 0.3 1 d D . P H 2
F24B F 0.2849(14) 0.3527(14) 0.4596(8) 0.073(7) Uiso 0.3 1 d D . P H 2
F24C F 0.2908(10) 0.2921(9) 0.5311(7) 0.049(5) Uiso 0.3 1 d D . P H 2
C25 C 0.4040(12) 0.3710(13) 0.5453(10) 0.049 Uiso 0.3 1 d D U P H 2
F25B F 0.4193(19) 0.4344(14) 0.5401(12) 0.108(11) Uiso 0.3 1 d D . P H 2
F25C F 0.3696(9) 0.3323(9) 0.5742(6) 0.042(4) Uiso 0.3 1 d D . P H 2
F25A F 0.4702(11) 0.3602(12) 0.5375(9) 0.067(6) Uiso 0.3 1 d D . P H 2
C26 C 0.3899(13) 0.3962(12) 0.4645(8) 0.072(11) Uiso 0.3 1 d D . P H 2
F26A F 0.3741(9) 0.3684(9) 0.4250(6) 0.039(4) Uiso 0.3 1 d D . P H 2
F26B F 0.4561(13) 0.4038(16) 0.4762(11) 0.082(9) Uiso 0.3 1 d D . P H 2
F26C F 0.3387(8) 0.4382(8) 0.4658(6) 0.039(4) Uiso 0.3 1 d D . P H 2
C3 C 0.3926(4) 0.1536(3) 0.5789(3) 0.0290(15) Uani 1 1 d . . . . .
O3A O 0.4283(3) 0.1747(3) 0.5458(2) 0.0290(15) Uani 0.75 1 d . . P H 2
C31 C 0.3232(8) 0.1497(7) 0.5658(5) 0.026(3) Uani 0.6 1 d . . P H 2
F31C F 0.3059(4) 0.2001(4) 0.5463(3) 0.040(2) Uani 0.6 1 d . . P H 2
F31B F 0.3116(6) 0.1035(5) 0.5374(4) 0.044(2) Uani 0.6 1 d . . P H 2
F31A F 0.2844(5) 0.1392(6) 0.5994(3) 0.049(2) Uani 0.6 1 d . . P H 2
C33B C 0.4170(7) 0.0870(6) 0.5889(5) 0.025(2) Uani 0.6 1 d . U P H 2
F33D F 0.4243(8) 0.0521(5) 0.5549(4) 0.050(3) Uani 0.6 1 d . . P H 2
F33E F 0.4773(6) 0.0911(4) 0.6064(3) 0.045(2) Uani 0.6 1 d . . P H 2
F33F F 0.3791(7) 0.0578(4) 0.6166(4) 0.070(4) Uani 0.6 1 d . . P H 2
O3B O 0.3929(12) 0.1895(10) 0.5417(7) 0.029(4) Uiso 0.25 1 d . . P H 1
C31A C 0.3208(13) 0.1284(16) 0.5790(14) 0.050(8) Uani 0.4 1 d . . P H 1
F31D F 0.3064(8) 0.1080(11) 0.6209(6) 0.069(5) Uani 0.4 1 d . . P H 1
F31E F 0.2805(8) 0.1711(14) 0.5696(7) 0.089(8) Uani 0.4 1 d . . P H 1
F31F F 0.3168(13) 0.0795(11) 0.5557(11) 0.090(9) Uani 0.4 1 d . . P H 1
C33A C 0.4382(11) 0.1014(12) 0.5802(11) 0.048(7) Uani 0.4 1 d . . P H 1
F33A F 0.4403(13) 0.0739(9) 0.5397(9) 0.075(7) Uani 0.4 1 d . . P H 1
F33B F 0.4970(9) 0.1198(10) 0.5881(7) 0.064(5) Uani 0.4 1 d . . P H 1
F33C F 0.4216(13) 0.0585(9) 0.6050(8) 0.081(6) Uani 0.4 1 d . U P H 1
C32 C 0.4010(4) 0.1943(4) 0.6181(3) 0.0337(17) Uani 1 1 d . . . . .
F32A F 0.4617(4) 0.2063(4) 0.6278(3) 0.039(2) Uani 0.6 1 d . . P J 1
F32B F 0.3736(5) 0.2492(3) 0.6128(3) 0.0338(18) Uani 0.6 1 d . . P J 1
F32C F 0.3773(5) 0.1688(4) 0.6546(3) 0.0391(19) Uani 0.6 1 d . . P J 1
F32D F 0.4135(10) 0.1629(9) 0.6539(6) 0.060(5) Uiso 0.4 1 d . . P J 2
F32E F 0.4509(10) 0.2291(9) 0.6130(7) 0.060(5) Uiso 0.4 1 d . . P J 2
F32F F 0.3553(9) 0.2329(8) 0.6236(6) 0.050(4) Uiso 0.4 1 d . . P J 2
C4 C 0.3909(4) 0.1543(3) 0.4227(3) 0.0301(15) Uani 1 1 d D . . . .
O4A O 0.3915(4) 0.1921(3) 0.4577(2) 0.0298(15) Uani 0.75 1 d . . P H 1
C41 C 0.4408(6) 0.1023(5) 0.4234(4) 0.034(2) Uani 0.75 1 d . . P H 1
F41A F 0.4983(3) 0.1229(3) 0.4131(2) 0.0341(13) Uani 0.75 1 d . . P H 1
F41B F 0.4445(4) 0.0809(3) 0.4636(2) 0.0380(15) Uani 0.75 1 d . . P H 1
F41C F 0.4259(3) 0.0568(3) 0.3962(2) 0.0347(13) Uani 0.75 1 d . . P H 1
C43 C 0.3215(6) 0.1280(5) 0.4192(4) 0.036(2) Uani 0.75 1 d . . P H 1
F43A F 0.3084(3) 0.1063(3) 0.3788(2) 0.0399(15) Uani 0.75 1 d . . P H 1
F43B F 0.3148(4) 0.0820(4) 0.4465(2) 0.0388(15) Uani 0.75 1 d . . P H 1
F43C F 0.2769(3) 0.1700(3) 0.4272(2) 0.0374(14) Uani 0.75 1 d . . P H 1
O4B O 0.4346(14) 0.1799(12) 0.4548(9) 0.040(5) Uiso 0.25 1 d . . P H 2
C41A C 0.414(3) 0.0877(15) 0.4112(19) 0.060 Uiso 0.25 1 d D U P H 2
F41D F 0.4777(19) 0.0862(17) 0.3973(13) 0.084(10) Uiso 0.25 1 d . . P H 2
F41E F 0.4280(14) 0.0571(13) 0.4490(10) 0.055(6) Uiso 0.25 1 d . . P H 2
F41F F 0.3906(18) 0.0577(16) 0.3799(12) 0.076(9) Uiso 0.25 1 d . . P H 2
C43A C 0.324(5) 0.144(4) 0.438(3) 0.10(3) Uiso 0.25 1 d . . P H 2
F43E F 0.2879(13) 0.1382(13) 0.3970(9) 0.056(6) Uiso 0.25 1 d . . P H 2
F43D F 0.3026(14) 0.2003(13) 0.4491(9) 0.055(6) Uiso 0.25 1 d . . P H 2
F43F F 0.3153(18) 0.1065(18) 0.4617(13) 0.072(10) Uiso 0.25 1 d . . P H 2
C42 C 0.4035(4) 0.1957(4) 0.3809(3) 0.0310(15) Uiso 1 1 d . . . . .
F42A F 0.4155(3) 0.1620(3) 0.34590(19) 0.0349(13) Uani 0.8 1 d . . P K 1
F42B F 0.3534(3) 0.2305(3) 0.3711(2) 0.0377(14) Uani 0.8 1 d . . P K 1
F42C F 0.4527(3) 0.2325(3) 0.3882(2) 0.0342(13) Uani 0.8 1 d . . P K 1
F42D F 0.373(2) 0.168(2) 0.3469(15) 0.086(13) Uiso 0.2 1 d . . P K 2
F42E F 0.4659(17) 0.2100(16) 0.3723(12) 0.050(7) Uiso 0.2 1 d . . P K 2
F42F F 0.3742(13) 0.2478(11) 0.3884(10) 0.034(5) Uiso 0.2 1 d . . P K 2
Al2 Al 0.46589(8) 0.75154(9) 0.50014(10) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.4058(2) 0.6979(2) 0.5046(3) 0.0402(13) Uani 1 1 d . . . . .
C5 C 0.3898(3) 0.6378(3) 0.5032(4) 0.0348(15) Uani 1 1 d D . . . .
C51 C 0.4390(5) 0.5983(5) 0.5305(4) 0.029(2) Uani 0.7 1 d . . P L 1
F51A F 0.4986(3) 0.6153(4) 0.5201(3) 0.045(2) Uani 0.7 1 d . . P L 1
F51B F 0.4304(5) 0.6097(5) 0.5734(3) 0.045(2) Uani 0.7 1 d . . P L 1
F51C F 0.4331(4) 0.5387(3) 0.5229(3) 0.0457(19) Uani 0.7 1 d . . P L 1
C52 C 0.3232(5) 0.6306(5) 0.5267(4) 0.033(2) Uani 0.7 1 d . . P L 1
F52A F 0.3091(4) 0.5733(3) 0.5361(2) 0.0395(16) Uani 0.7 1 d . . P L 1
F52B F 0.3166(4) 0.6663(4) 0.5612(2) 0.0413(17) Uani 0.7 1 d . . P L 1
F52C F 0.2778(3) 0.6480(3) 0.5010(4) 0.0324(16) Uani 0.7 1 d . . P L 1
C53 C 0.3863(5) 0.6143(4) 0.4581(3) 0.0235(18) Uani 0.7 1 d . . P L 1
F53A F 0.4447(4) 0.6024(4) 0.4423(3) 0.0389(18) Uani 0.7 1 d . . P L 1
F53B F 0.3603(4) 0.6562(3) 0.4322(2) 0.0356(15) Uani 0.7 1 d . . P L 1
F53C F 0.3525(3) 0.5624(3) 0.4542(2) 0.0321(14) Uani 0.7 1 d . . P L 1
C54 C 0.385(2) 0.615(2) 0.5434(15) 0.063(10) Uiso 0.3 1 d . . P L 2
F54A F 0.3500(12) 0.5621(10) 0.5469(8) 0.057(5) Uiso 0.3 1 d . . P L 2
F54B F 0.3567(13) 0.6558(10) 0.5673(7) 0.056(5) Uiso 0.3 1 d . . P L 2
F54C F 0.4455(14) 0.5981(13) 0.5582(11) 0.056(7) Uiso 0.3 1 d . . P L 2
C55 C 0.3232(12) 0.6288(12) 0.4775(9) 0.056 Uiso 0.3 1 d D U P L 2
F55A F 0.3143(13) 0.5675(10) 0.4637(8) 0.056 Uiso 0.3 1 d D U P L 2
F55B F 0.3269(13) 0.6545(11) 0.4368(7) 0.056 Uiso 0.3 1 d D U P L 2
F55C F 0.2741(16) 0.6616(14) 0.4970(14) 0.056 Uiso 0.3 1 d D U P L 2
C56 C 0.4330(14) 0.597(2) 0.4735(11) 0.083(15) Uiso 0.3 1 d D . P L 2
F56A F 0.4334(14) 0.5365(13) 0.4791(9) 0.083 Uiso 0.3 1 d D U P L 2
F56B F 0.4958(11) 0.6132(11) 0.4813(8) 0.066(6) Uiso 0.3 1 d D . P L 2
F56C F 0.4315(16) 0.6014(15) 0.4289(9) 0.066 Uiso 0.3 1 d D U P L 2
F61B F 0.5612(4) 0.7412(4) 0.6540(3) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.5131(4) 0.7541(5) 0.5457(3) 0.048(3) Uani 0.7 1 d . . P M 1
C6 C 0.5298(5) 0.7802(5) 0.5855(4) 0.037(2) Uani 0.7 1 d . . P M 1
C61 C 0.5294(6) 0.7283(8) 0.6199(6) 0.062(5) Uani 0.7 1 d . . P M 1
F61A F 0.5579(4) 0.6761(5) 0.6003(3) 0.052(2) Uani 0.7 1 d . . P M 1
F61C F 0.4732(4) 0.7118(4) 0.6298(3) 0.0445(18) Uani 0.7 1 d . . P M 1
C62 C 0.5940(7) 0.8107(6) 0.5814(5) 0.040(3) Uani 0.7 1 d . . P M 1
F62A F 0.6424(3) 0.7673(4) 0.5787(3) 0.053(2) Uani 0.7 1 d . . P M 1
F62B F 0.6123(4) 0.8406(5) 0.6155(3) 0.048(2) Uani 0.7 1 d . . P M 1
F62C F 0.6009(5) 0.8480(4) 0.5482(3) 0.0477(19) Uani 0.7 1 d . . P M 1
F63A F 0.4845(4) 0.8398(5) 0.6431(3) 0.055(2) Uani 0.7 1 d . . P M 1
F63B F 0.4180(5) 0.8121(4) 0.5912(3) 0.050(2) Uani 0.7 1 d . . P M 1
F63C F 0.4898(3) 0.8831(3) 0.5810(3) 0.0455(17) Uani 0.7 1 d . . P M 1
C63 C 0.4819(5) 0.8271(5) 0.6010(3) 0.0275(18) Uiso 0.7 1 d . . P M 1
O9 O 0.5359(9) 0.7389(9) 0.5304(6) 0.032(4) Uiso 0.3 1 d D . P M 2
C9 C 0.5608(9) 0.7456(8) 0.5698(7) 0.019(4) Uiso 0.3 1 d D . P M 2
C91 C 0.6046(13) 0.6936(12) 0.5814(10) 0.037(6) Uiso 0.3 1 d D . P M 2
F91A F 0.6474(9) 0.7057(8) 0.6104(6) 0.043(4) Uiso 0.3 1 d . . P M 2
F91B F 0.6345(10) 0.6772(10) 0.5479(7) 0.056(5) Uiso 0.3 1 d . . P M 2
F91C F 0.5656(8) 0.6416(8) 0.5996(5) 0.029(3) Uiso 0.3 1 d . . P M 2
C92 C 0.5996(10) 0.8058(10) 0.5637(9) 0.035 Uiso 0.3 1 d D U P M 2
F92A F 0.6288(15) 0.8274(15) 0.5978(10) 0.067(8) Uiso 0.3 1 d D . P M 2
F92B F 0.6548(13) 0.7974(14) 0.5443(9) 0.080 Uiso 0.3 1 d D U P M 2
F92C F 0.5610(10) 0.8474(9) 0.5469(6) 0.042(4) Uiso 0.3 1 d D . P M 2
C93 C 0.5126(13) 0.7549(14) 0.6062(8) 0.061(9) Uiso 0.3 1 d D . P M 2
F93A F 0.511(3) 0.804(2) 0.6324(17) 0.17(2) Uiso 0.3 1 d D . P M 2
F93B F 0.4611(11) 0.7181(11) 0.5983(8) 0.063(5) Uiso 0.3 1 d D . P M 2
O7 O 0.4307(2) 0.8227(2) 0.4980(3) 0.0420(12) Uani 1 1 d . . . . .
C7 C 0.3801(4) 0.8566(4) 0.4829(4) 0.052(3) Uani 1 1 d D . . . .
F72B F 0.4243(3) 0.9043(3) 0.4201(3) 0.0645(17) Uani 1 1 d . . . . .
C71 C 0.3206(17) 0.8358(15) 0.4983(13) 0.18(2) Uiso 0.6 1 d D . P N 1
F71A F 0.3122(9) 0.7903(12) 0.4702(11) 0.164(14) Uani 0.6 1 d D . P N 1
F71C F 0.2656(9) 0.8674(11) 0.4907(6) 0.057(5) Uani 0.6 1 d D . P N 1
F71B F 0.3100(8) 0.7934(14) 0.5289(8) 0.130(11) Uani 0.6 1 d D . P N 1
C72 C 0.3797(5) 0.8626(5) 0.4341(4) 0.060(3) Uani 1 1 d D . . . .
F72A F 0.3967(4) 0.8087(4) 0.4143(3) 0.077(2) Uani 1 1 d . . . . .
F72C F 0.3236(3) 0.8810(5) 0.4164(4) 0.109(4) Uani 1 1 d . . . . .
C73 C 0.3817(4) 0.9235(4) 0.4990(5) 0.0241(18) Uani 0.6 1 d D . P N 1
F73A F 0.3645(4) 0.9216(3) 0.5426(3) 0.0358(17) Uani 0.6 1 d . . P N 1
F73B F 0.3455(4) 0.9632(4) 0.4811(4) 0.0402(18) Uani 0.6 1 d . . P N 1
F73C F 0.4410(4) 0.9448(5) 0.4993(5) 0.0233(15) Uani 0.6 1 d . . P N 1
C74 C 0.3146(5) 0.8250(5) 0.4946(4) 0.0096(19) Uani 0.4 1 d . U P N 2
F74B F 0.2972(6) 0.7805(6) 0.4688(4) 0.023(2) Uani 0.4 1 d . U P N 2
F74E F 0.3223(9) 0.8043(6) 0.5389(6) 0.049(6) Uani 0.4 1 d . . P N 2
F74D F 0.2732(15) 0.8643(16) 0.5116(14) 0.096(13) Uani 0.4 1 d . . P N 2
C76 C 0.3958(11) 0.9118(10) 0.5145(8) 0.062(8) Uani 0.4 1 d D U P N 2
F76A F 0.4568(9) 0.9336(10) 0.5039(11) 0.063(8) Uani 0.4 1 d D . P N 2
F76B F 0.3537(9) 0.9616(7) 0.5091(8) 0.101(10) Uani 0.4 1 d D . P N 2
F76C F 0.3964(14) 0.8994(15) 0.5611(8) 0.132(11) Uani 0.4 1 d D U P N 2
O8A O 0.5055(5) 0.7297(4) 0.4543(4) 0.036(3) Uani 0.56 1 d . . P M 1
C8 C 0.5590(7) 0.7401(6) 0.4302(7) 0.033(4) Uani 0.56 1 d . . P M 1
C81 C 0.5501(7) 0.6979(11) 0.3914(5) 0.050(5) Uani 0.56 1 d . . P M 1
F81A F 0.5615(5) 0.6395(4) 0.3982(4) 0.026(2) Uani 0.56 1 d . . P M 1
F81B F 0.5896(5) 0.7164(6) 0.3584(4) 0.054(3) Uani 0.56 1 d . . P M 1
F81C F 0.4902(10) 0.7064(10) 0.3778(7) 0.058(5) Uani 0.56 1 d . . P M 1
C82 C 0.6209(6) 0.7146(8) 0.4576(6) 0.043(4) Uani 0.56 1 d . . P M 1
F82A F 0.6685(4) 0.7018(5) 0.4273(4) 0.052(3) Uani 0.56 1 d . . P M 1
F82B F 0.6411(4) 0.7559(6) 0.4850(4) 0.059(3) Uani 0.56 1 d . . P M 1
F82C F 0.6083(4) 0.6609(4) 0.4770(4) 0.040(2) Uani 0.56 1 d . U P M 1
C83 C 0.5711(9) 0.8055(8) 0.4202(6) 0.042(4) Uiso 0.56 1 d . . P M 1
F83A F 0.5710(17) 0.8445(11) 0.4524(10) 0.137(13) Uani 0.56 1 d . . P M 1
F83B F 0.6301(5) 0.8196(5) 0.4056(4) 0.037(2) Uani 0.56 1 d . U P M 1
F83C F 0.5274(5) 0.8245(5) 0.3890(3) 0.045(2) Uani 0.56 1 d . . P M 1
O8B O 0.5098(13) 0.7510(12) 0.4534(9) 0.075(8) Uiso 0.44 1 d . . P M 2
C8B C 0.552(3) 0.745(2) 0.419(3) 0.15(3) Uiso 0.44 1 d D . P M 2
C85 C 0.5262(18) 0.7568(17) 0.3672(12) 0.077(9) Uiso 0.44 1 d . . P M 2
F85A F 0.4758(10) 0.7150(14) 0.3655(7) 0.051(5) Uani 0.44 1 d . . P M 2
F85B F 0.4915(13) 0.8127(12) 0.3715(16) 0.18(2) Uani 0.44 1 d . . P M 2
F85C F 0.5645(6) 0.7450(8) 0.3426(5) 0.068(5) Uani 0.44 1 d . . P M 2
C86 C 0.5987(17) 0.8001(15) 0.4287(11) 0.061(7) Uiso 0.44 1 d . . P M 2
F86A F 0.5603(5) 0.8406(7) 0.4551(7) 0.032(4) Uani 0.44 1 d . . P M 2
F86B F 0.6392(14) 0.7871(10) 0.4578(9) 0.107(8) Uani 0.44 1 d . . P M 2
F86D F 0.6159(11) 0.8290(13) 0.3865(8) 0.092(9) Uani 0.44 1 d . . P M 2
C87 C 0.5961(9) 0.6858(9) 0.4191(7) 0.037(4) Uani 0.44 1 d D . P M 2
F87A F 0.6069(8) 0.6623(8) 0.4546(6) 0.059(4) Uiso 0.44 1 d . . P M 2
F87B F 0.6490(7) 0.6937(6) 0.3949(5) 0.052(3) Uani 0.44 1 d . . P M 2
F87C F 0.558(2) 0.641(2) 0.3999(15) 0.132(14) Uani 0.44 1 d . U P M 2
C1S C 0.2602(5) 0.8977(5) 0.6174(4) 0.026(2) Uani 0.65 1 d . . P O 1
H1SA H 0.281227 0.874866 0.593708 0.031 Uiso 0.65 1 calc R U P O 1
H1SB H 0.234930 0.867952 0.634579 0.031 Uiso 0.65 1 calc R U P O 1
Cl11 Cl 0.20903(14) 0.95223(14) 0.59546(10) 0.0326(6) Uani 0.65 1 d . . P O 1
Cl12 Cl 0.31925(14) 0.93070(14) 0.65081(10) 0.0317(6) Uani 0.65 1 d . . P O 1
C2S C 0.1075(14) 1.0199(14) 0.4932(13) 0.017(6) Uiso 0.2 1 d . . P P 2
H2S1 H 0.214670 1.001000 0.513670 0.021 Uiso 0.2 1 d . U P Q 2
H2S2 H 0.168920 0.943700 0.515430 0.021 Uiso 0.2 1 d . U P R 2
Cl21 Cl 0.1220(9) 1.0352(10) 0.5046(6) 0.056(5) Uiso 0.2 1 d . . P P 2
Cl22 Cl 0.1896(9) 0.9778(9) 0.5829(6) 0.067(4) Uiso 0.2 1 d . . P S 2
C3S C 0.2604(18) 0.8900(17) 0.3769(12) 0.051(8) Uiso 0.3 1 d . . P T -1
Cl32 Cl 0.3225(4) 0.9293(4) 0.3495(3) 0.0475(18) Uani 0.3 1 d . . P T -1
Cl31 Cl 0.2049(6) 0.9587(8) 0.4096(4) 0.077(5) Uani 0.3 1 d . . P T -1
C4S C 0.1779(9) 0.9838(9) 0.4762(7) 0.019(3) Uiso 0.3 1 d . . P T 1
H4S1 H 0.160001 0.945305 0.488235 0.023 Uiso 0.3 1 calc R U P T 1
H4S2 H 0.220607 0.990255 0.489277 0.023 Uiso 0.3 1 calc R U P T 1
Cl41 Cl 0.1857(3) 0.9767(4) 0.4215(2) 0.0266(14) Uani 0.3 1 d . . P T 1
Cl42 Cl 0.1293(5) 1.0440(5) 0.4896(4) 0.053(3) Uani 0.3 1 d . . P T 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
Ag Ag -1.0100 0.9900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0580 0.0460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1360 0.1430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -2.1330 0.6340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0950 0.0860 '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
N1 Ag1 P5 112.35(17) 2_565 .
N1 Ag1 P4 100.26(15) 2_565 .
P5 Ag1 P4 120.12(6) . .
N1 Ag1 P1 97.19(16) 2_565 .
P5 Ag1 P1 114.70(6) . .
P4 Ag1 P1 108.90(6) . .
N2 Ag2 P7 110.09(16) . .
N2 Ag2 P2 102.41(15) . .
P7 Ag2 P2 118.54(6) . .
N2 Ag2 P3 98.90(17) . .
P7 Ag2 P3 114.87(6) . .
P2 Ag2 P3 109.47(6) . .
C11C Mo1 C12C 89.3(3) . .
C11C Mo1 C12P 94.1(3) . .
C12C Mo1 C12P 86.8(3) . .
C11C Mo1 C13P 130.0(3) . .
C12C Mo1 C13P 82.0(3) . .
C12P Mo1 C13P 36.6(3) . .
C11C Mo1 C11P 83.9(3) . .
C12C Mo1 C11P 120.9(3) . .
C12P Mo1 C11P 35.8(3) . .
C13P Mo1 C11P 60.3(3) . .
C11C Mo1 C14P 142.3(3) . .
C12C Mo1 C14P 113.2(3) . .
C12P Mo1 C14P 59.3(3) . .
C13P Mo1 C14P 35.9(3) . .
C11P Mo1 C14P 58.8(3) . .
C11C Mo1 C15P 109.5(3) . .
C12C Mo1 C15P 141.2(3) . .
C12P Mo1 C15P 59.0(3) . .
C13P Mo1 C15P 59.8(3) . .
C11P Mo1 C15P 35.0(2) . .
C14P Mo1 C15P 35.2(3) . .
C11C Mo1 P2 123.2(2) . .
C12C Mo1 P2 87.7(2) . .
C12P Mo1 P2 142.1(2) . .
C13P Mo1 P2 105.55(19) . .
C11P Mo1 P2 142.55(18) . .
C14P Mo1 P2 89.05(18) . .
C15P Mo1 P2 107.58(18) . .
C11C Mo1 P1 74.3(2) . .
C12C Mo1 P1 79.0(2) . .
C12P Mo1 P1 161.6(2) . .
C13P Mo1 P1 148.9(2) . .
C11P Mo1 P1 150.6(2) . .
C14P Mo1 P1 137.45(18) . .
C15P Mo1 P1 137.94(19) . .
P2 Mo1 P1 49.54(6) . .
C11C Mo1 Mo2 87.2(2) . .
C12C Mo1 Mo2 128.9(2) . .
C12P Mo1 Mo2 144.3(2) . .
C13P Mo1 Mo2 135.0(2) . .
C11P Mo1 Mo2 109.4(2) . .
C14P Mo1 Mo2 99.6(2) . .
C15P Mo1 Mo2 86.85(19) . .
P2 Mo1 Mo2 53.75(4) . .
P1 Mo1 Mo2 51.13(4) . .
C22C Mo2 C21C 87.2(3) . .
C22C Mo2 C25P 86.9(3) . .
C21C Mo2 C25P 97.2(3) . .
C22C Mo2 C24P 85.3(3) . .
C21C Mo2 C24P 133.3(3) . .
C25P Mo2 C24P 36.5(3) . .
C22C Mo2 C21P 119.6(3) . .
C21C Mo2 C21P 85.3(3) . .
C25P Mo2 C21P 35.4(3) . .
C24P Mo2 C21P 59.6(3) . .
C22C Mo2 C23P 116.7(3) . .
C21C Mo2 C23P 143.0(3) . .
C25P Mo2 C23P 59.3(3) . .
C24P Mo2 C23P 35.3(3) . .
C21P Mo2 C23P 58.7(3) . .
C22C Mo2 C22P 142.9(3) . .
C21C Mo2 C22P 109.4(3) . .
C25P Mo2 C22P 58.9(3) . .
C24P Mo2 C22P 59.0(3) . .
C21P Mo2 C22P 35.2(3) . .
C23P Mo2 C22P 35.1(3) . .
C22C Mo2 P1 91.3(2) . .
C21C Mo2 P1 123.0(2) . .
C25P Mo2 P1 139.67(19) . .
C24P Mo2 P1 103.23(19) . .
C21P Mo2 P1 140.39(19) . .
C23P Mo2 P1 86.32(18) . .
C22P Mo2 P1 105.3(2) . .
C22C Mo2 P2 77.8(2) . .
C21C Mo2 P2 74.8(2) . .
C25P Mo2 P2 162.9(2) . .
C24P Mo2 P2 146.7(2) . .
C21P Mo2 P2 153.2(2) . .
C23P Mo2 P2 134.98(18) . .
C22P Mo2 P2 137.7(2) . .
P1 Mo2 P2 49.50(6) . .
C22C Mo2 Mo1 128.7(2) . .
C21C Mo2 Mo1 84.8(2) . .
C25P Mo2 Mo1 144.3(2) . .
C24P Mo2 Mo1 133.6(2) . .
C21P Mo2 Mo1 110.1(2) . .
C23P Mo2 Mo1 98.8(2) . .
C22P Mo2 Mo1 86.7(2) . .
P1 Mo2 Mo1 53.57(5) . .
P2 Mo2 Mo1 51.20(4) . .
C31C Mo3 C32C 88.3(3) . .
C31C Mo3 C31P 84.0(3) . .
C32C Mo3 C31P 129.0(3) . .
C31C Mo3 C35P 86.8(3) . .
C32C Mo3 C35P 94.0(3) . .
C31P Mo3 C35P 35.4(3) . .
C31C Mo3 C34P 120.3(3) . .
C32C Mo3 C34P 83.5(3) . .
C31P Mo3 C34P 58.5(3) . .
C35P Mo3 C34P 35.6(3) . .
C31C Mo3 C32P 114.4(3) . .
C32C Mo3 C32P 142.0(3) . .
C31P Mo3 C32P 35.6(3) . .
C35P Mo3 C32P 59.5(3) . .
C34P Mo3 C32P 58.9(3) . .
C31C Mo3 C33P 141.7(3) . .
C32C Mo3 C33P 109.3(3) . .
C31P Mo3 C33P 58.4(3) . .
C35P Mo3 C33P 59.1(3) . .
C34P Mo3 C33P 35.3(3) . .
C32P Mo3 C33P 35.0(3) . .
C31C Mo3 P4 88.97(19) . .
C32C Mo3 P4 123.9(2) . .
C31P Mo3 P4 106.3(2) . .
C35P Mo3 P4 141.7(2) . .
C34P Mo3 P4 142.1(2) . .
C32P Mo3 P4 88.3(2) . .
C33P Mo3 P4 106.80(19) . .
C31C Mo3 P3 78.4(2) . .
C32C Mo3 P3 75.2(2) . .
C31P Mo3 P3 149.7(2) . .
C35P Mo3 P3 161.8(2) . .
C34P Mo3 P3 151.5(2) . .
C32P Mo3 P3 136.8(2) . .
C33P Mo3 P3 138.13(19) . .
P4 Mo3 P3 49.53(6) . .
C31C Mo3 Mo4 129.0(2) . .
C32C Mo3 Mo4 86.9(2) . .
C31P Mo3 Mo4 135.0(2) . .
C35P Mo3 Mo4 144.2(2) . .
C34P Mo3 Mo4 109.6(2) . .
C32P Mo3 Mo4 99.6(2) . .
C33P Mo3 Mo4 86.91(19) . .
P4 Mo3 Mo4 53.90(4) . .
P3 Mo3 Mo4 51.31(4) . .
C41C Mo4 C42C 87.5(3) . .
C41C Mo4 C43P 85.6(3) . .
C42C Mo4 C43P 132.8(3) . .
C41C Mo4 C44P 87.7(3) . .
C42C Mo4 C44P 97.2(3) . .
C43P Mo4 C44P 35.9(3) . .
C41C Mo4 C45P 121.1(3) . .
C42C Mo4 C45P 85.4(3) . .
C43P Mo4 C45P 59.5(3) . .
C44P Mo4 C45P 36.0(3) . .
C41C Mo4 C42P 115.9(3) . .
C42C Mo4 C42P 143.6(3) . .
C43P Mo4 C42P 34.7(3) . .
C44P Mo4 C42P 58.9(3) . .
C45P Mo4 C42P 58.9(2) . .
C41C Mo4 C41P 143.2(3) . .
C42C Mo4 C41P 110.0(3) . .
C43P Mo4 C41P 58.5(3) . .
C44P Mo4 C41P 58.9(3) . .
C45P Mo4 C41P 35.1(2) . .
C42P Mo4 C41P 35.3(3) . .
C41C Mo4 P3 89.5(2) . .
C42C Mo4 P3 122.9(2) . .
C43P Mo4 P3 103.72(19) . .
C44P Mo4 P3 139.6(2) . .
C45P Mo4 P3 140.74(18) . .
C42P Mo4 P3 86.79(18) . .
C41P Mo4 P3 105.73(17) . .
C41C Mo4 P4 76.8(2) . .
C42C Mo4 P4 74.54(19) . .
C43P Mo4 P4 147.13(19) . .
C44P Mo4 P4 162.6(2) . .
C45P Mo4 P4 152.9(2) . .
C42P Mo4 P4 135.46(18) . .
C41P Mo4 P4 138.15(19) . .
P3 Mo4 P4 49.42(5) . .
C41C Mo4 Mo3 127.6(2) . .
C42C Mo4 Mo3 85.3(2) . .
C43P Mo4 Mo3 133.7(2) . .
C44P Mo4 Mo3 144.6(2) . .
C45P Mo4 Mo3 109.9(2) . .
C42P Mo4 Mo3 99.4(2) . .
C41P Mo4 Mo3 87.02(19) . .
P3 Mo4 Mo3 53.61(4) . .
P4 Mo4 Mo3 51.33(4) . .
C52C Mo5 C53C 93.9(12) . .
C53C Mo5 C51C 88.6(4) . .
C52C Mo5 C55P 76.0(13) . .
C53C Mo5 C55P 97.3(4) . .
C51C Mo5 C55P 91.3(6) . .
C52C Mo5 C51P 109.5(12) . .
C53C Mo5 C51P 85.0(4) . .
C51C Mo5 C51P 123.7(6) . .
C55P Mo5 C51P 35.0(5) . .
C52C Mo5 C54P 74.4(13) . .
C53C Mo5 C54P 133.0(4) . .
C51C Mo5 C54P 88.7(6) . .
C55P Mo5 C54P 35.8(4) . .
C51P Mo5 C54P 58.4(5) . .
C52C Mo5 C53P 105.7(13) . .
C53C Mo5 C53P 143.3(4) . .
C51C Mo5 C53P 117.5(5) . .
C55P Mo5 C53P 59.4(4) . .
C51P Mo5 C53P 59.4(4) . .
C54P Mo5 C53P 34.7(4) . .
C52C Mo5 C52P 131.4(13) . .
C53C Mo5 C52P 109.2(3) . .
C51C Mo5 C52P 146.7(5) . .
C55P Mo5 C52P 59.4(5) . .
C51P Mo5 C52P 36.1(4) . .
C54P Mo5 C52P 58.4(5) . .
C53P Mo5 C52P 35.7(4) . .
C52C Mo5 P5 93.8(11) . .
C53C Mo5 P5 121.9(2) . .
C51C Mo5 P5 84.1(4) . .
C55P Mo5 P5 140.2(3) . .
C51P Mo5 P5 143.6(3) . .
C54P Mo5 P5 104.5(3) . .
C53P Mo5 P5 88.0(2) . .
C52P Mo5 P5 107.7(2) . .
C52C Mo5 P6 88.1(12) . .
C53C Mo5 P6 73.3(3) . .
C51C Mo5 P6 72.5(4) . .
C55P Mo5 P6 161.2(4) . .
C51P Mo5 P6 153.1(3) . .
C54P Mo5 P6 148.3(4) . .
C53P Mo5 P6 136.6(2) . .
C52P Mo5 P6 138.8(3) . .
P5 Mo5 P6 49.56(6) . .
C52C Mo5 Mo6 138.3(12) . .
C53C Mo5 Mo6 85.1(2) . .
C51C Mo5 Mo6 123.2(4) . .
C55P Mo5 Mo6 145.5(4) . .
C51P Mo5 Mo6 111.9(4) . .
C54P Mo5 Mo6 133.4(3) . .
C53P Mo5 Mo6 99.1(2) . .
C52P Mo5 Mo6 87.2(3) . .
P5 Mo5 Mo6 53.84(5) . .
P6 Mo5 Mo6 51.64(6) . .
C62C Mo6 C61C 88.3(6) . .
C61C Mo6 C63C 93.1(7) . .
C62C Mo6 C65P 78.2(9) . .
C61C Mo6 C65P 101.7(9) . .
C62C Mo6 C61P 112.6(8) . .
C61C Mo6 C61P 88.8(9) . .
C65P Mo6 C61P 37.2(9) . .
C62C Mo6 C62P 138.2(15) . .
C61C Mo6 C62P 115.0(16) . .
C65P Mo6 C62P 63.9(14) . .
C61P Mo6 C62P 40.1(15) . .
C62C Mo6 C64P 78.8(9) . .
C61C Mo6 C64P 139.5(8) . .
C65P Mo6 C64P 38.2(11) . .
C61P Mo6 C64P 62.2(11) . .
C62P Mo6 C64P 60.7(16) . .
C61C Mo6 C67P 140.8(5) . .
C63C Mo6 C67P 115.3(8) . .
C61C Mo6 C69P 127.7(7) . .
C63C Mo6 C69P 89.8(8) . .
C67P Mo6 C69P 34.7(7) . .
C61C Mo6 C68P 92.6(8) . .
C63C Mo6 C68P 99.2(9) . .
C67P Mo6 C68P 58.0(8) . .
C69P Mo6 C68P 35.7(9) . .
C62C Mo6 C63P 113.3(11) . .
C61C Mo6 C63P 149.1(8) . .
C65P Mo6 C63P 64.1(10) . .
C61P Mo6 C63P 63.0(11) . .
C62P Mo6 C63P 34.5(18) . .
C64P Mo6 C63P 37.8(11) . .
C61C Mo6 C66P 108.7(9) . .
C63C Mo6 C66P 145.6(12) . .
C67P Mo6 C66P 34.2(11) . .
C69P Mo6 C66P 55.9(11) . .
C68P Mo6 C66P 54.9(11) . .
C73C Mo7 C71C 91.0(6) . .
C71C Mo7 C78P 112.0(13) . .
C71C Mo7 C72C 88.2(9) . .
C78P Mo7 C72C 144.1(15) . .
C71C Mo7 C76P 96.9(6) . .
C78P Mo7 C76P 62.9(15) . .
C72C Mo7 C76P 86.3(14) . .
C71C Mo7 C79P 147.2(9) . .
C78P Mo7 C79P 36.7(14) . .
C72C Mo7 C79P 114.2(11) . .
C76P Mo7 C79P 63.0(11) . .
C71C Mo7 C80P 133.4(7) . .
C78P Mo7 C80P 63.9(14) . .
C72C Mo7 C80P 80.6(11) . .
C76P Mo7 C80P 37.8(9) . .
C79P Mo7 C80P 39.1(10) . .
C71C Mo7 C77P 85.9(7) . .
C78P Mo7 C77P 36.4(14) . .
C72C Mo7 C77P 123.3(12) . .
C76P Mo7 C77P 39.1(11) . .
C79P Mo7 C77P 62.0(11) . .
C80P Mo7 C77P 64.4(10) . .
C73C Mo7 C72P 83.6(8) . .
C71C Mo7 C72P 133.5(5) . .
C73C Mo7 C71P 86.5(8) . .
C71C Mo7 C71P 97.7(6) . .
C72P Mo7 C71P 36.0(7) . .
C73C Mo7 P7 91.3(5) . .
C71C Mo7 P7 121.3(3) . .
C78P Mo7 P7 110.4(13) . .
C72C Mo7 P7 80.1(10) . .
C76P Mo7 P7 138.6(7) . .
C79P Mo7 P7 87.4(9) . .
C80P Mo7 P7 101.2(6) . .
C77P Mo7 P7 146.5(7) . .
C72P Mo7 P7 105.0(5) . .
C71P Mo7 P7 141.0(6) . .
C73C Mo7 C73P 114.4(8) . .
C71C Mo7 C73P 140.6(6) . .
C72P Mo7 C73P 34.2(7) . .
C71P Mo7 C73P 57.1(8) . .
P7 Mo7 C73P 89.3(6) . .
C82C Mo8 C81C 89.5(3) . .
C82C Mo8 C81P 87.4(5) . .
C81C Mo8 C81P 120.0(5) . .
C82C Mo8 C86P 119.9(9) . .
C81C Mo8 C86P 87.6(8) . .
C82C Mo8 C85P 99.2(4) . .
C81C Mo8 C85P 86.0(4) . .
C81P Mo8 C85P 36.1(5) . .
C82C Mo8 C84P 135.4(4) . .
C81C Mo8 C84P 83.3(4) . .
C81P Mo8 C84P 59.8(6) . .
C85P Mo8 C84P 36.6(5) . .
C82C Mo8 C87P 137.5(9) . .
C81C Mo8 C87P 113.8(9) . .
C86P Mo8 C87P 34.7(11) . .
C82C Mo8 C82P 109.5(3) . .
C81C Mo8 C82P 143.0(3) . .
C81P Mo8 C82P 34.9(4) . .
C86P Mo8 C82P 55.5(8) . .
C85P Mo8 C82P 60.4(4) . .
C84P Mo8 C82P 60.8(4) . .
C87P Mo8 C82P 33.0(9) . .
C82C Mo8 C83P 145.5(5) . .
C81C Mo8 C83P 114.3(4) . .
C81P Mo8 C83P 59.4(7) . .
C85P Mo8 C83P 60.4(6) . .
C84P Mo8 C83P 35.8(5) . .
C82P Mo8 C83P 37.1(5) . .
C82C Mo8 C90P 86.7(8) . .
C81C Mo8 C90P 94.5(8) . .
C86P Mo8 C90P 34.0(10) . .
C87P Mo8 C90P 57.8(11) . .
C82P Mo8 C90P 56.9(8) . .
C82C Mo8 C88P 78.9(9) . .
C81C Mo8 C88P 125.4(9) . .
C86P Mo8 C88P 55.9(11) . .
C87P Mo8 C88P 58.6(12) . .
C82P Mo8 C88P 37.1(9) . .
C90P Mo8 C88P 32.5(11) . .
C82C Mo8 P8 123.9(2) . .
C81C Mo8 P8 86.6(3) . .
C81P Mo8 P8 140.6(4) . .
C86P Mo8 P8 115.8(9) . .
C85P Mo8 P8 136.1(4) . .
C84P Mo8 P8 99.6(4) . .
C87P Mo8 P8 93.8(8) . .
C82P Mo8 P8 106.5(2) . .
C83P Mo8 P8 84.0(5) . .
C90P Mo8 P8 149.4(8) . .
C88P Mo8 P8 143.1(8) . .
P2 P1 Mo2 67.51(7) . .
P2 P1 Mo1 63.32(7) . .
Mo2 P1 Mo1 75.30(5) . .
P2 P1 Ag1 129.64(9) . .
Mo2 P1 Ag1 136.67(8) . .
Mo1 P1 Ag1 146.65(8) . .
P1 P2 Mo1 67.14(7) . .
P1 P2 Ag2 121.28(9) . .
Mo1 P2 Ag2 147.81(8) . .
P1 P2 Mo2 62.99(7) . .
Mo1 P2 Mo2 75.05(5) . .
Ag2 P2 Mo2 137.14(8) . .
P4 P3 Mo4 67.52(7) . .
P4 P3 Mo3 63.43(7) . .
Mo4 P3 Mo3 75.08(5) . .
P4 P3 Ag2 128.96(9) . .
Mo4 P3 Ag2 138.46(8) . .
Mo3 P3 Ag2 145.26(8) . .
P3 P4 Mo3 67.04(7) . .
P3 P4 Ag1 121.59(9) . .
Mo3 P4 Ag1 148.55(8) . .
P3 P4 Mo4 63.06(6) . .
Mo3 P4 Mo4 74.77(5) . .
Ag1 P4 Mo4 136.68(8) . .
P6 P5 Mo5 68.69(8) . .
P6 P5 Ag1 125.88(11) . .
Mo5 P5 Ag1 148.13(9) . .
P6 P5 Mo6 63.76(8) . .
Mo5 P5 Mo6 75.07(5) . .
Ag1 P5 Mo6 135.94(9) . .
P5 P6 Mo6 66.48(8) . .
P5 P6 Mo5 61.75(8) . .
Mo6 P6 Mo5 73.59(7) . .
P8 P7 Mo7 68.30(9) . .
P8 P7 Ag2 124.76(11) . .
Mo7 P7 Ag2 152.01(9) . .
P8 P7 Mo8 64.24(9) . .
Mo7 P7 Mo8 74.60(5) . .
Ag2 P7 Mo8 132.63(8) . .
P7 P8 Mo8 66.31(8) . .
P7 P8 Mo7 62.21(8) . .
Mo8 P8 Mo7 73.22(7) . .
O11C C11C Mo1 174.9(7) . .
O12C C12C Mo1 178.3(7) . .
O21C C21C Mo2 177.6(7) . .
O22C C22C Mo2 176.6(7) . .
O31C C31C Mo3 176.8(7) . .
O32C C32C Mo3 177.7(7) . .
O41C C41C Mo4 177.2(8) . .
O42C C42C Mo4 176.5(6) . .
O51C C51C Mo5 174.6(15) . .
O52C C52C Mo5 173(3) . .
O53C C53C Mo5 178.0(8) . .
O61C C61C Mo6 175.8(7) . .
O62C C62C Mo6 174.1(18) . .
O63C C63C Mo6 170(2) . .
O71C C71C Mo7 177.3(8) . .
O73C C73C Mo7 178.8(17) . .
O72C C72C Mo7 178(3) . .
O81C C81C Mo8 177.1(8) . .
O82C C82C Mo8 177.5(7) . .
C15P C11P C12P 108.4(7) . .
C15P C11P Mo1 74.3(4) . .
C12P C11P Mo1 70.6(4) . .
C15P C11P H11P 125.7 . .
C12P C11P H11P 125.7 . .
Mo1 C11P H11P 125.7 . .
C11P C12P C13P 108.8(7) . .
C11P C12P Mo1 73.5(5) . .
C13P C12P Mo1 72.5(5) . .
C11P C12P H12P 125.4 . .
C13P C12P H12P 125.4 . .
Mo1 C12P H12P 125.4 . .
C14P C13P C12P 105.7(7) . .
C14P C13P Mo1 73.3(4) . .
C12P C13P Mo1 70.9(5) . .
C14P C13P H13P 126.9 . .
C12P C13P H13P 126.9 . .
Mo1 C13P H13P 126.9 . .
C15P C14P C13P 109.4(6) . .
C15P C14P Mo1 73.6(4) . .
C13P C14P Mo1 70.8(4) . .
C15P C14P H14P 125.2 . .
C13P C14P H14P 125.2 . .
Mo1 C14P H14P 125.2 . .
C11P C15P C14P 107.6(7) . .
C11P C15P Mo1 70.7(4) . .
C14P C15P Mo1 71.2(4) . .
C11P C15P H15P 126.2 . .
C14P C15P H15P 126.2 . .
Mo1 C15P H15P 126.2 . .
C25P C21P C22P 108.4(7) . .
C25P C21P Mo2 70.9(4) . .
C22P C21P Mo2 73.8(4) . .
C25P C21P H21P 125.7 . .
C22P C21P H21P 125.7 . .
Mo2 C21P H21P 125.7 . .
C21P C22P C23P 108.0(8) . .
C21P C22P Mo2 71.0(4) . .
C23P C22P Mo2 72.4(4) . .
C21P C22P H22P 125.9 . .
C23P C22P H22P 125.9 . .
Mo2 C22P H22P 125.9 . .
C22P C23P C24P 108.3(7) . .
C22P C23P Mo2 72.5(4) . .
C24P C23P Mo2 70.7(4) . .
C22P C23P H23P 125.8 . .
C24P C23P H23P 125.8 . .
Mo2 C23P H23P 125.8 . .
C23P C24P C25P 107.0(7) . .
C23P C24P Mo2 74.0(4) . .
C25P C24P Mo2 70.7(4) . .
C23P C24P H24P 126.3 . .
C25P C24P H24P 126.3 . .
Mo2 C24P H24P 126.3 . .
C21P C25P C24P 108.3(7) . .
C21P C25P Mo2 73.7(4) . .
C24P C25P Mo2 72.8(4) . .
C21P C25P H25P 125.6 . .
C24P C25P H25P 125.6 . .
Mo2 C25P H25P 125.6 . .
C35P C31P C32P 110.3(8) . .
C35P C31P Mo3 72.9(5) . .
C32P C31P Mo3 74.6(5) . .
C35P C31P H31P 124.7 . .
C32P C31P H31P 124.7 . .
Mo3 C31P H31P 124.7 . .
C31P C32P C33P 106.4(7) . .
C31P C32P Mo3 69.8(5) . .
C33P C32P Mo3 73.3(4) . .
C31P C32P H32P 126.6 . .
C33P C32P H32P 126.6 . .
Mo3 C32P H32P 126.6 . .
C32P C33P C34P 108.0(7) . .
C32P C33P Mo3 71.7(4) . .
C34P C33P Mo3 71.0(4) . .
C32P C33P H33P 125.9 . .
C34P C33P H33P 125.9 . .
Mo3 C33P H33P 125.9 . .
C35P C34P C33P 108.3(7) . .
C35P C34P Mo3 71.1(4) . .
C33P C34P Mo3 73.7(4) . .
C35P C34P H34P 125.7 . .
C33P C34P H34P 125.7 . .
Mo3 C34P H34P 125.7 . .
C31P C35P C34P 106.9(7) . .
C31P C35P Mo3 71.6(5) . .
C34P C35P Mo3 73.4(5) . .
C31P C35P H35P 126.3 . .
C34P C35P H35P 126.3 . .
Mo3 C35P H35P 126.3 . .
C45P C41P C42P 107.9(7) . .
C45P C41P Mo4 71.1(4) . .
C42P C41P Mo4 71.4(4) . .
C45P C41P H41P 126.0 . .
C42P C41P H41P 126.0 . .
Mo4 C41P H41P 126.0 . .
C43P C42P C41P 108.5(6) . .
C43P C42P Mo4 71.3(4) . .
C41P C42P Mo4 73.4(4) . .
C43P C42P H42P 125.6 . .
C41P C42P H42P 125.6 . .
Mo4 C42P H42P 125.6 . .
C42P C43P C44P 108.8(7) . .
C42P C43P Mo4 73.9(4) . .
C44P C43P Mo4 72.3(4) . .
C42P C43P H43P 125.4 . .
C44P C43P H43P 125.4 . .
Mo4 C43P H43P 125.4 . .
C43P C44P C45P 107.2(7) . .
C43P C44P Mo4 71.8(4) . .
C45P C44P Mo4 72.7(4) . .
C43P C44P H44P 126.2 . .
C45P C44P H44P 126.2 . .
Mo4 C44P H44P 126.2 . .
C41P C45P C44P 107.5(7) . .
C41P C45P Mo4 73.8(4) . .
C44P C45P Mo4 71.3(4) . .
C41P C45P H45P 126.0 . .
C44P C45P H45P 126.0 . .
Mo4 C45P H45P 126.0 . .
C55P C51P C52P 109.6(9) . .
C55P C51P Mo5 72.1(6) . .
C52P C51P Mo5 74.6(5) . .
C55P C51P H51P 125.0 . .
C52P C51P H51P 125.0 . .
Mo5 C51P H51P 125.0 . .
C51P C52P C53P 105.8(10) . .
C51P C52P Mo5 69.3(6) . .
C53P C52P Mo5 71.8(6) . .
C51P C52P H52P 127.0 . .
C53P C52P H52P 127.0 . .
Mo5 C52P H52P 127.0 . .
C54P C53P C52P 107.1(10) . .
C54P C53P Mo5 71.1(6) . .
C52P C53P Mo5 72.5(5) . .
C54P C53P H53P 126.3 . .
C52P C53P H53P 126.3 . .
Mo5 C53P H53P 126.3 . .
C53P C54P C55P 110.1(13) . .
C53P C54P Mo5 74.3(5) . .
C55P C54P Mo5 70.9(5) . .
C53P C54P H54P 124.9 . .
C55P C54P H54P 124.9 . .
Mo5 C54P H54P 124.9 . .
C51P C55P C54P 107.4(11) . .
C51P C55P Mo5 72.9(6) . .
C54P C55P Mo5 73.2(6) . .
C51P C55P H55P 126.0 . .
C54P C55P H55P 126.0 . .
Mo5 C55P H55P 126.0 . .
C65P C61P C62P 105(4) . .
C65P C61P Mo6 68.8(19) . .
C62P C61P Mo6 70(2) . .
C65P C61P H61A 127.5 . .
C62P C61P H61A 127.5 . .
Mo6 C61P H61A 127.5 . .
C63P C62P C61P 111(4) . .
C63P C62P Mo6 75(3) . .
C61P C62P Mo6 70(2) . .
C63P C62P H62A 124.7 . .
C61P C62P H62A 124.7 . .
Mo6 C62P H62A 124.6 . .
C62P C63P C64P 107(3) . .
C62P C63P Mo6 70(2) . .
C64P C63P Mo6 69.5(16) . .
C62P C63P H63A 126.5 . .
C64P C63P H63A 126.5 . .
Mo6 C63P H63A 126.5 . .
C65P C64P C63P 108(2) . .
C65P C64P Mo6 67.2(16) . .
C63P C64P Mo6 72.7(17) . .
C65P C64P H64A 125.8 . .
C63P C64P H64A 125.8 . .
Mo6 C64P H64A 125.8 . .
C61P C65P C64P 109(3) . .
C61P C65P Mo6 74.0(19) . .
C64P C65P Mo6 74.6(16) . .
C61P C65P H65A 125.2 . .
C64P C65P H65A 125.2 . .
Mo6 C65P H65A 125.2 . .
C70P C66P C67P 114(3) . .
C70P C66P Mo6 75(2) . .
C67P C66P Mo6 70.3(18) . .
C70P C66P H66A 122.9 . .
C67P C66P H66A 122.9 . .
Mo6 C66P H66A 122.9 . .
C69P C67P C66P 106(2) . .
C69P C67P Mo6 72.9(11) . .
C66P C67P Mo6 75.5(14) . .
C69P C67P H67A 126.5 . .
C66P C67P H67A 126.5 . .
Mo6 C67P H67A 126.5 . .
C70P C68P C69P 108(3) . .
C70P C68P Mo6 74.8(18) . .
C69P C68P Mo6 71.6(12) . .
C70P C68P H68A 125.7 . .
C69P C68P H68A 125.7 . .
Mo6 C68P H68A 125.7 . .
C67P C69P C68P 107(2) . .
C67P C69P Mo6 72.4(11) . .
C68P C69P Mo6 72.7(13) . .
C67P C69P H69A 126.3 . .
C68P C69P H69A 126.3 . .
Mo6 C69P H69A 126.3 . .
C66P C70P C68P 105(3) . .
C66P C70P Mo6 73(2) . .
C68P C70P Mo6 70.2(16) . .
C72P C71P C75P 106.8(18) . .
C72P C71P Mo7 71.5(11) . .
C75P C71P Mo7 74.4(13) . .
C72P C71P H71P 126.3 . .
C75P C71P H71P 126.3 . .
Mo7 C71P H71P 126.3 . .
C73P C72P C71P 106.0(19) . .
C73P C72P Mo7 75.7(13) . .
C71P C72P Mo7 72.5(11) . .
C73P C72P H72P 126.4 . .
C71P C72P H72P 126.4 . .
Mo7 C72P H72P 126.4 . .
C74P C73P C72P 109(2) . .
C74P C73P Mo7 74.8(14) . .
C72P C73P Mo7 70.2(12) . .
C74P C73P H73P 125.5 . .
C72P C73P H73P 125.5 . .
Mo7 C73P H73P 125.5 . .
C75P C74P C73P 112(2) . .
C75P C74P Mo7 72.6(13) . .
C73P C74P Mo7 72.3(13) . .
C74P C75P C71P 106(2) . .
C74P C75P Mo7 75.1(12) . .
C71P C75P Mo7 70.0(12) . .
C80P C76P C77P 110(2) . .
C80P C76P Mo7 72.8(17) . .
C77P C76P Mo7 72.9(16) . .
C80P C76P H76P 124.9 . .
C77P C76P H76P 124.9 . .
Mo7 C76P H76P 124.9 . .
C78P C77P C76P 103(3) . .
C78P C77P Mo7 65(2) . .
C76P C77P Mo7 68.0(18) . .
C78P C77P H77P 128.5 . .
C76P C77P H77P 128.5 . .
Mo7 C77P H77P 128.5 . .
C79P C78P C77P 115(3) . .
C79P C78P Mo7 77(3) . .
C77P C78P Mo7 78(3) . .
C79P C78P H78P 122.0 . .
C77P C78P H78P 122.0 . .
Mo7 C78P H78P 122.0 . .
C78P C79P C80P 106(3) . .
C78P C79P Mo7 66(3) . .
C80P C79P Mo7 70.6(17) . .
C78P C79P H79P 126.8 . .
C80P C79P H79P 126.8 . .
Mo7 C79P H79P 126.8 . .
C76P C80P C79P 104(2) . .
C76P C80P Mo7 69.4(16) . .
C79P C80P Mo7 70.3(16) . .
C76P C80P H80P 127.8 . .
C79P C80P H80P 127.8 . .
Mo7 C80P H80P 127.8 . .
C81P C82P C83P 104.7(12) . .
C87P C82P C88P 110(2) . .
C87P C82P Mo8 73.6(16) . .
C81P C82P Mo8 68.0(6) . .
C83P C82P Mo8 71.8(6) . .
C88P C82P Mo8 74.8(14) . .
C87P C82P H82P 133.1 . .
C81P C82P H82P 134.0 . .
C83P C82P H82P 121.3 . .
C88P C82P H82P 116.1 . .
Mo8 C82P H82P 125.8 . .
C82P C81P C85P 113.6(16) . .
C82P C81P Mo8 77.1(7) . .
C85P C81P Mo8 72.9(7) . .
C82P C81P H81P 123.0 . .
C85P C81P H81P 123.0 . .
Mo8 C81P H81P 123.0 . .
C84P C83P C82P 106.8(15) . .
C84P C83P Mo8 70.3(7) . .
C82P C83P Mo8 71.0(6) . .
C84P C83P H83P 126.5 . .
C82P C83P H83P 126.5 . .
Mo8 C83P H83P 126.5 . .
C85P C84P C83P 108.2(13) . .
C85P C84P Mo8 69.7(6) . .
C83P C84P Mo8 74.0(7) . .
C85P C84P H84P 125.8 . .
C83P C84P H84P 125.8 . .
Mo8 C84P H84P 125.8 . .
C81P C85P C84P 106.6(12) . .
C81P C85P Mo8 71.0(7) . .
C84P C85P Mo8 73.7(6) . .
C81P C85P H85P 126.5 . .
C84P C85P H85P 126.5 . .
Mo8 C85P H85P 126.5 . .
C87P C86P C90P 113(3) . .
C87P C86P Mo8 77(2) . .
C90P C86P Mo8 78(2) . .
C87P C86P H86P 122.8 . .
C90P C86P H86P 122.8 . .
Mo8 C86P H86P 122.8 . .
C82P C87P C86P 104(3) . .
C82P C87P Mo8 73.4(17) . .
C86P C87P Mo8 68.5(19) . .
C82P C87P H87P 127.6 . .
C86P C87P H87P 127.6 . .
Mo8 C87P H87P 127.6 . .
C90P C88P C82P 103(3) . .
C90P C88P Mo8 71(2) . .
C82P C88P Mo8 68.1(13) . .
C90P C88P H88P 128.5 . .
C82P C88P H88P 128.5 . .
Mo8 C88P H88P 128.5 . .
C88P C90P C86P 109(3) . .
C88P C90P Mo8 77(2) . .
C86P C90P Mo8 68.0(18) . .
C88P C90P H90P 125.3 . .
C86P C90P H90P 125.3 . .
Mo8 C90P H90P 125.3 . .
C1L N1 C5L 116.4(7) . .
C1L N1 Ag1 117.6(6) . 2_564
C5L N1 Ag1 126.0(5) . 2_564
C10L N2 C11L 117.1(7) . .
C10L N2 Ag2 119.0(5) . .
C11L N2 Ag2 123.9(5) . .
N1 C1L C2L 126.8(9) . .
N1 C1L H1L 116.6 . .
C2L C1L H1L 116.6 . .
C3L C2L C1L 120.2(9) . .
C1L C2L C3LA 108.8(8) . .
C3L C2L H2L 119.9 . .
C1L C2L H2L 119.9 . .
C1L C2L H2LA 125.6 . .
C3LA C2L H2LA 125.6 . .
C2L C3L C4L 116.4(12) . .
C2L C3L C6L 125.3(12) . .
C4L C3L C6L 118.3(13) . .
C3L C4L C5L 121.9(13) . .
C3L C4L H4L 119.1 . .
C5L C4L H4L 119.1 . .
C7L C6L C3L 176.9(17) . .
C6L C7L C8L 161.7(17) . .
C9L C8L C7L 109.3(14) . .
C9L C8L C12L 120.6(12) . .
C7L C8L C12L 129.3(11) . .
C8L C9L C10L 121.7(15) . .
C8L C9L H9L 119.2 . .
C10L C9L H9L 119.2 . .
C4LA C3LA C6LA 117.1(15) . .
C4LA C3LA C2L 114.1(13) . .
C6LA C3LA C2L 128.6(11) . .
C3LA C4LA C5L 128.2(15) . .
C3LA C4LA H4LA 115.9 . .
C5L C4LA H4LA 115.9 . .
C7LA C6LA C3LA 171.0(18) . .
C6LA C7LA C8LA 172.8(17) . .
C12L C8LA C9LA 116.3(13) . .
C12L C8LA C7LA 124.3(12) . .
C9LA C8LA C7LA 119.4(13) . .
C8LA C9LA C10L 124.1(13) . .
C8LA C9LA H9LA 118.0 . .
C10L C9LA H9LA 118.0 . .
N1 C5L C4LA 125.3(9) . .
N1 C5L C4L 117.6(9) . .
N1 C5L H5L 121.2 . .
C4L C5L H5L 121.2 . .
N1 C5L H5LA 117.4 . .
C4LA C5L H5LA 117.4 . .
C9L C10L N2 126.6(10) . .
N2 C10L C9LA 114.9(9) . .
C9L C10L H10L 116.7 . .
N2 C10L H10L 116.7 . .
N2 C10L H10A 122.6 . .
C9LA C10L H10A 122.6 . .
N2 C11L C12L 127.1(9) . .
N2 C11L H11L 116.4 . .
C12L C11L H11L 116.4 . .
C8LA C12L C11L 120.4(9) . .
C11L C12L C8L 106.4(8) . .
C11L C12L H12L 126.8 . .
C8L C12L H12L 126.8 . .
C8LA C12L H12A 119.8 . .
C11L C12L H12A 119.8 . .
O1A Al1A O3B 135.4(9) . .
O1A Al1A O2A 117.9(4) . .
O3B Al1A O2A 87.9(8) . .
O1A Al1A O4A 108.5(5) . .
O3B Al1A O4A 96.6(7) . .
O2A Al1A O4A 106.2(4) . .
C1 O1A Al1A 146.9(7) . .
C2 O2A Al1A 148.6(7) . .
O4B Al1B O3A 117.1(12) . .
O4B Al1B O2B 106.7(17) . .
O3A Al1B O2B 135.4(14) . .
O4B Al1B O1B 98.9(14) . .
O3A Al1B O1B 76.5(10) . .
O2B Al1B O1B 105.8(11) . .
C1 O1B Al1B 141.5(17) . .
C2 O2B Al1B 146(2) . .
O1A C1 C13A 111.8(7) . .
O1A C1 C12 110.0(6) . .
O1B C1 C12 106.6(10) . .
C13A C1 C12 111.1(8) . .
O1B C1 C11B 116(2) . .
C12 C1 C11B 119(2) . .
O1A C1 C11A 108.3(8) . .
C13A C1 C11A 108.6(9) . .
C12 C1 C11A 106.9(7) . .
O1B C1 C13B 100.3(17) . .
C12 C1 C13B 105.3(13) . .
C11B C1 C13B 108(2) . .
F11A C11A F11C 107.7(12) . .
F11A C11A F11B 107.5(10) . .
F11C C11A F11B 105.4(11) . .
F11A C11A C1 113.9(10) . .
F11C C11A C1 112.1(10) . .
F11B C11A C1 109.8(11) . .
F13A C13A F13B 106.9(11) . .
F13A C13A F13C 107.2(10) . .
F13B C13A F13C 107.1(9) . .
F13A C13A C1 112.3(9) . .
F13B C13A C1 109.9(9) . .
F13C C13A C1 113.1(11) . .
F11D C11B F11E 103(5) . .
F11D C11B F11F 117(5) . .
F11E C11B F11F 110(4) . .
F11D C11B C1 110(4) . .
F11E C11B C1 114(4) . .
F11F C11B C1 103(4) . .
F13F C13B F13E 107(3) . .
F13F C13B F13D 110(3) . .
F13E C13B F13D 105(3) . .
F13F C13B C1 116(3) . .
F13E C13B C1 111(3) . .
F13D C13B C1 107(2) . .
F12F C12 F12D 113.1(16) . .
F12B C12 F12A 108.8(6) . .
F12B C12 F12C 108.2(7) . .
F12A C12 F12C 105.9(8) . .
F12F C12 F12E 112.3(13) . .
F12D C12 F12E 101.6(16) . .
F12F C12 C1 120.2(11) . .
F12D C12 C1 104.9(13) . .
F12B C12 C1 112.4(8) . .
F12A C12 C1 111.8(6) . .
F12C C12 C1 109.5(6) . .
F12E C12 C1 102.5(11) . .
O2A C2 C21 112.7(6) . .
O2A C2 C23 108.1(6) . .
C21 C2 C23 110.9(8) . .
O2A C2 C22 109.1(7) . .
C21 C2 C22 108.2(6) . .
C23 C2 C22 107.5(7) . .
O2B C2 C25 118.5(15) . .
O2B C2 C26 107.7(15) . .
C25 C2 C26 110.0(14) . .
O2B C2 C24 104.8(14) . .
C25 C2 C24 110.8(14) . .
C26 C2 C24 104.1(14) . .
F21C C21 F21B 106.2(8) . .
F21C C21 F21A 107.1(7) . .
F21B C21 F21A 109.3(8) . .
F21C C21 C2 113.8(7) . .
F21B C21 C2 110.3(7) . .
F21A C21 C2 110.1(7) . .
F22C C22 F22A 110.3(8) . .
F22C C22 F22B 107.4(8) . .
F22A C22 F22B 107.3(8) . .
F22C C22 C2 109.3(8) . .
F22A C22 C2 112.4(8) . .
F22B C22 C2 109.9(7) . .
F23B C23 F23A 110.9(9) . .
F23B C23 F23C 108.4(9) . .
F23A C23 F23C 103.1(10) . .
F23B C23 C2 113.4(10) . .
F23A C23 C2 109.6(9) . .
F23C C23 C2 110.9(8) . .
F24C C24 F24B 140(3) . .
F24C C24 F24A 96(2) . .
F24B C24 F24A 115(3) . .
F24C C24 C2 101(2) . .
F24B C24 C2 99(2) . .
F24A C24 C2 99(2) . .
F25C C25 F25A 120(2) . .
F25C C25 F25B 139(3) . .
F25A C25 F25B 85(2) . .
F25C C25 C2 100.2(19) . .
F25A C25 C2 98(2) . .
F25B C25 C2 108(2) . .
F26A C26 F26C 97.3(19) . .
F26A C26 F26B 120(3) . .
F26C C26 F26B 130(3) . .
F26A C26 C2 107(2) . .
F26C C26 C2 107.5(19) . .
F26B C26 C2 92.9(19) . .
O3B C3 C33A 116.7(18) . .
O3A C3 C32 110.3(7) . .
O3B C3 C32 109.6(11) . .
C33A C3 C32 110.6(13) . .
O3A C3 C31 110.4(8) . .
C32 C3 C31 111.1(9) . .
O3B C3 C31A 101.5(19) . .
C33A C3 C31A 109.9(16) . .
C32 C3 C31A 107.9(14) . .
O3A C3 C33B 106.5(8) . .
C32 C3 C33B 110.0(8) . .
C31 C3 C33B 108.4(10) . .
C3 O3A Al1B 142.8(7) . .
F31C C31 F31A 109.6(12) . .
F31C C31 F31B 105.9(14) . .
F31A C31 F31B 105.6(13) . .
F31C C31 C3 110.1(12) . .
F31A C31 C3 112.6(13) . .
F31B C31 C3 112.8(12) . .
F33D C33B F33F 108.1(14) . .
F33D C33B F33E 104.3(13) . .
F33F C33B F33E 109.0(13) . .
F33D C33B C3 114.5(11) . .
F33F C33B C3 112.0(11) . .
F33E C33B C3 108.5(11) . .
C3 O3B Al1A 148.1(18) . .
F31F C31A F31E 115(3) . .
F31F C31A F31D 104(3) . .
F31E C31A F31D 107(3) . .
F31F C31A C3 110(2) . .
F31E C31A C3 112(3) . .
F31D C31A C3 108(2) . .
F33B C33A F33C 112(3) . .
F33B C33A F33A 106(2) . .
F33C C33A F33A 104(2) . .
F33B C33A C3 112(2) . .
F33C C33A C3 114(2) . .
F33A C33A C3 109(2) . .
F32F C32 F32E 103.5(13) . .
F32F C32 F32D 111.9(13) . .
F32E C32 F32D 104.0(14) . .
F32A C32 F32B 105.2(8) . .
F32A C32 F32C 104.1(9) . .
F32B C32 F32C 108.2(8) . .
F32F C32 C3 113.7(11) . .
F32E C32 C3 109.7(11) . .
F32D C32 C3 113.2(10) . .
F32A C32 C3 113.9(7) . .
F32B C32 C3 111.9(8) . .
F32C C32 C3 112.9(7) . .
C43A C4 O4B 115(4) . .
O4A C4 C41 115.3(8) . .
C43A C4 C41A 103(4) . .
O4B C4 C41A 108(3) . .
O4A C4 C43 106.6(8) . .
C41 C4 C43 111.3(8) . .
O4A C4 C42 107.5(7) . .
C43A C4 C42 120(4) . .
O4B C4 C42 103.4(12) . .
C41 C4 C42 108.2(7) . .
C41A C4 C42 107(2) . .
C43 C4 C42 107.6(7) . .
C4 O4A Al1A 146.8(6) . .
F41B C41 F41A 107.0(9) . .
F41B C41 F41C 110.2(9) . .
F41A C41 F41C 108.1(9) . .
F41B C41 C4 108.0(9) . .
F41A C41 C4 111.4(9) . .
F41C C41 C4 112.0(8) . .
F43B C43 F43C 109.0(11) . .
F43B C43 F43A 107.7(10) . .
F43C C43 F43A 105.5(9) . .
F43B C43 C4 109.4(9) . .
F43C C43 C4 112.9(9) . .
F43A C43 C4 112.1(10) . .
C4 O4B Al1B 134(2) . .
F41F C41A F41E 119(4) . .
F41F C41A F41D 97(4) . .
F41E C41A F41D 92(4) . .
F41F C41A C4 122(4) . .
F41E C41A C4 109(3) . .
F41D C41A C4 113(4) . .
F43F C43A F43D 117(8) . .
F43F C43A C4 119(8) . .
F43D C43A C4 105(6) . .
F43F C43A F43E 114(8) . .
F43D C43A F43E 97(6) . .
C4 C43A F43E 102(6) . .
F42B C42 F42C 107.9(7) . .
F42B C42 F42A 106.0(7) . .
F42C C42 F42A 109.0(7) . .
F42F C42 F42D 108(3) . .
F42F C42 F42E 106.5(19) . .
F42D C42 F42E 113(3) . .
F42F C42 C4 105.4(14) . .
F42B C42 C4 112.1(7) . .
F42C C42 C4 109.4(7) . .
F42A C42 C4 112.3(6) . .
F42D C42 C4 107(2) . .
F42E C42 C4 116.3(16) . .
O8A Al2 O7 115.2(5) . .
O8B Al2 O7 101.7(9) . .
O8A Al2 O5 103.5(4) . .
O8B Al2 O5 117.1(9) . .
O7 Al2 O5 107.5(3) . .
O8A Al2 O6 114.2(5) . .
O7 Al2 O6 104.5(5) . .
O5 Al2 O6 112.0(5) . .
O8B Al2 O9 90.0(12) . .
O7 Al2 O9 121.3(7) . .
O5 Al2 O9 117.4(6) . .
C5 O5 Al2 146.6(5) . .
C54 C5 O5 110(2) . .
O5 C5 C53 112.1(8) . .
C54 C5 C56 112(3) . .
O5 C5 C56 115.2(17) . .
O5 C5 C52 107.4(7) . .
C53 C5 C52 110.7(7) . .
O5 C5 C51 110.2(6) . .
C53 C5 C51 110.2(8) . .
C52 C5 C51 106.0(8) . .
C54 C5 C55 111(2) . .
O5 C5 C55 110.4(11) . .
C56 C5 C55 98.2(16) . .
F51C C51 F51A 108.4(10) . .
F51C C51 F51B 109.6(9) . .
F51A C51 F51B 107.9(9) . .
F51C C51 C5 112.1(8) . .
F51A C51 C5 109.1(7) . .
F51B C51 C5 109.6(10) . .
F52C C52 F52A 104.4(8) . .
F52C C52 F52B 104.4(11) . .
F52A C52 F52B 110.6(9) . .
F52C C52 C5 109.7(9) . .
F52A C52 C5 113.2(10) . .
F52B C52 C5 113.8(8) . .
F53B C53 F53C 107.8(8) . .
F53B C53 F53A 106.5(9) . .
F53C C53 F53A 106.6(9) . .
F53B C53 C5 110.5(8) . .
F53C C53 C5 113.8(8) . .
F53A C53 C5 111.3(8) . .
F54B C54 C5 108(4) . .
F54B C54 F54A 106(4) . .
C5 C54 F54A 114(3) . .
F54B C54 F54C 115(4) . .
C5 C54 F54C 110(4) . .
F54A C54 F54C 104(3) . .
F55B C55 F55C 103(3) . .
F55B C55 F55A 96(2) . .
F55C C55 F55A 121(3) . .
F55B C55 C5 111(2) . .
F55C C55 C5 111(2) . .
F55A C55 C5 112(2) . .
F56A C56 F56B 103(3) . .
F56A C56 F56C 102(2) . .
F56B C56 F56C 100(2) . .
F56A C56 C5 119(3) . .
F56B C56 C5 108(2) . .
F56C C56 C5 122(3) . .
C6 O6 Al2 151.2(8) . .
O6 C6 C62 109.2(11) . .
O6 C6 C63 112.8(9) . .
C62 C6 C63 108.8(9) . .
O6 C6 C61 107.9(11) . .
C62 C6 C61 112.5(10) . .
C63 C6 C61 105.6(11) . .
F61C C61 F61B 110.3(16) . .
F61C C61 F61A 105.5(12) . .
F61B C61 F61A 108.1(11) . .
F61C C61 C6 112.0(10) . .
F61B C61 C6 113.8(12) . .
F61A C61 C6 106.6(14) . .
F62B C62 F62C 107.0(11) . .
F62B C62 F62A 100.0(12) . .
F62C C62 F62A 106.9(11) . .
F62B C62 C6 114.8(12) . .
F62C C62 C6 115.8(13) . .
F62A C62 C6 110.9(10) . .
F63A C63 F63C 104.5(9) . .
F63A C63 F63B 107.3(9) . .
F63C C63 F63B 102.8(8) . .
F63A C63 C6 115.1(10) . .
F63C C63 C6 112.0(9) . .
F63B C63 C6 113.9(8) . .
C9 O9 Al2 142.5(16) . .
O9 C9 C91 112.1(19) . .
O9 C9 C93 115.6(19) . .
C91 C9 C93 109.1(18) . .
O9 C9 C92 100.6(17) . .
C91 C9 C92 110.2(16) . .
C93 C9 C92 108.9(16) . .
F91B C91 F91A 106(2) . .
F91B C91 C9 109(2) . .
F91A C91 C9 116(2) . .
F91B C91 F91C 111(2) . .
F91A C91 F91C 106(2) . .
C9 C91 F91C 108.9(19) . .
F92A C92 F92B 90(2) . .
F92A C92 F92C 111(2) . .
F92B C92 F92C 117(3) . .
F92A C92 C9 117(2) . .
F92B C92 C9 113(2) . .
F92C C92 C9 107.8(18) . .
F93A C93 F93B 124(3) . .
F93A C93 C9 125(3) . .
F93B C93 C9 108(2) . .
F93A C93 F61B 70(3) . .
F93B C93 F61B 119(2) . .
C9 C93 F61B 102.1(19) . .
C7 O7 Al2 146.1(6) . .
O7 C7 C71 113.2(15) . .
O7 C7 C72 112.9(8) . .
C71 C7 C72 111.0(18) . .
O7 C7 C73 112.3(8) . .
C71 C7 C73 102.3(15) . .
C72 C7 C73 104.1(9) . .
O7 C7 C74 110.9(8) . .
C72 C7 C74 105.2(9) . .
O7 C7 C76 92.1(11) . .
C72 C7 C76 123.6(12) . .
C74 C7 C76 111.6(11) . .
F71A C71 F71B 86(3) . .
F71A C71 F71C 99(3) . .
F71B C71 F71C 109(3) . .
F71A C71 C7 98(3) . .
F71B C71 C7 127(3) . .
F71C C71 C7 122(3) . .
F72C C72 F72A 107.4(11) . .
F72C C72 F72B 105.4(9) . .
F72A C72 F72B 104.3(9) . .
F72C C72 C7 115.6(10) . .
F72A C72 C7 111.8(9) . .
F72B C72 C7 111.5(9) . .
C72 F72C C3S 159.4(16) . .
F73B C73 F73C 108.8(9) . .
F73B C73 F73A 106.6(10) . .
F73C C73 F73A 104.4(11) . .
F73B C73 C7 119.0(11) . .
F73C C73 C7 110.7(9) . .
F73A C73 C7 106.3(8) . .
F74B C74 F74D 123(2) . .
F74B C74 F74E 112.3(11) . .
F74D C74 F74E 84(2) . .
F74B C74 C7 115.1(11) . .
F74D C74 C7 112.2(18) . .
F74E C74 C7 104.9(10) . .
F76A C76 F76B 106.4(17) . .
F76A C76 F76C 106.6(19) . .
F76B C76 F76C 105.4(18) . .
F76A C76 C7 107(2) . .
F76B C76 C7 112.2(18) . .
F76C C76 C7 118(2) . .
C8 O8A Al2 143.7(11) . .
O8A C8 C83 114.5(11) . .
O8A C8 C81 103.3(12) . .
C83 C8 C81 116.0(18) . .
O8A C8 C82 107.9(16) . .
C83 C8 C82 107.4(13) . .
C81 C8 C82 107.4(12) . .
F81A C81 F81C 110.9(17) . .
F81A C81 F81B 107.0(14) . .
F81C C81 F81B 106.9(18) . .
F81A C81 C8 115.9(17) . .
F81C C81 C8 106.2(17) . .
F81B C81 C8 109.5(14) . .
F82B C82 F82C 111.9(17) . .
F82B C82 F82A 110.0(12) . .
F82C C82 F82A 105.6(12) . .
F82B C82 C8 110.9(12) . .
F82C C82 C8 111.7(11) . .
F82A C82 C8 106.4(14) . .
F83A C83 F83B 96.2(19) . .
F83A C83 F83C 110(2) . .
F83B C83 F83C 107.6(14) . .
F83A C83 C8 118(2) . .
F83B C83 C8 116.4(14) . .
F83C C83 C8 108.5(16) . .
C8B O8B Al2 171(3) . .
O8B C8B C86 100(5) . .
O8B C8B C87 117(5) . .
C86 C8B C87 105(4) . .
O8B C8B C85 120(4) . .
C86 C8B C85 105(5) . .
C87 C8B C85 108(4) . .
F85C C85 F85B 128(4) . .
F85C C85 F85A 111(3) . .
F85B C85 F85A 100(3) . .
F85C C85 C8B 112(3) . .
F85B C85 C8B 102(3) . .
F85A C85 C8B 100(3) . .
F86B C86 F86A 96(3) . .
F86B C86 F86D 124(3) . .
F86A C86 F86D 112(3) . .
F86B C86 C8B 112(3) . .
F86A C86 C8B 103(3) . .
F86D C86 C8B 108(4) . .
F87A C87 F87B 113.4(18) . .
F87A C87 F87C 101(3) . .
F87B C87 F87C 109(2) . .
F87A C87 C8B 116(4) . .
F87B C87 C8B 112(3) . .
F87C C87 C8B 103(4) . .
Cl11 C1S Cl12 112.6(6) . .
Cl11 C1S H1SA 109.1 . .
Cl12 C1S H1SA 109.1 . .
Cl11 C1S H1SB 109.1 . .
Cl12 C1S H1SB 109.1 . .
H1SA C1S H1SB 107.8 . .
Cl32 C3S F72C 80.8(17) . .
Cl32 C3S Cl31 106.8(18) . .
F72C C3S Cl31 98.8(17) . .
Cl41 Cl31 C3S 171(2) . .
Cl41 Cl31 C4S 35.8(13) . .
C3S Cl31 C4S 138.7(13) . .
Cl42 C4S Cl41 111.5(12) . .
Cl42 C4S Cl31 124.6(12) . .
Cl41 C4S Cl31 13.3(5) . .
Cl42 C4S H4S1 109.3 . .
Cl41 C4S H4S1 109.3 . .
Cl31 C4S H4S1 103.7 . .
Cl42 C4S H4S2 109.3 . .
Cl41 C4S H4S2 109.3 . .
Cl31 C4S H4S2 100.7 . .
H4S1 C4S H4S2 108.0 . .
Cl31 Cl41 C4S 131.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.329(6) 2_565
Ag1 P5 2.4614(19) .
Ag1 P4 2.5175(17) .
Ag1 P1 2.5274(17) .
Ag2 N2 2.334(6) .
Ag2 P7 2.4675(19) .
Ag2 P2 2.5041(17) .
Ag2 P3 2.5317(17) .
Mo1 C11C 1.983(7) .
Mo1 C12C 1.994(7) .
Mo1 C12P 2.292(8) .
Mo1 C13P 2.313(8) .
Mo1 C11P 2.330(7) .
Mo1 C14P 2.346(7) .
Mo1 C15P 2.377(7) .
Mo1 P2 2.4501(18) .
Mo1 P1 2.5266(19) .
Mo1 Mo2 3.0374(9) .
Mo2 C22C 1.977(7) .
Mo2 C21C 1.995(7) .
Mo2 C25P 2.287(7) .
Mo2 C24P 2.315(8) .
Mo2 C21P 2.324(6) .
Mo2 C23P 2.357(7) .
Mo2 C22P 2.359(7) .
Mo2 P1 2.4446(17) .
Mo2 P2 2.5351(18) .
Mo3 C31C 2.002(7) .
Mo3 C32C 2.006(7) .
Mo3 C31P 2.283(8) .
Mo3 C35P 2.300(8) .
Mo3 C34P 2.329(8) .
Mo3 C32P 2.345(7) .
Mo3 C33P 2.365(7) .
Mo3 P4 2.4534(18) .
Mo3 P3 2.5259(19) .
Mo3 Mo4 3.0319(9) .
Mo4 C41C 1.987(7) .
Mo4 C42C 2.004(7) .
Mo4 C43P 2.305(7) .
Mo4 C44P 2.311(8) .
Mo4 C45P 2.329(7) .
Mo4 C42P 2.338(7) .
Mo4 C41P 2.365(7) .
Mo4 P3 2.4492(17) .
Mo4 P4 2.5388(18) .
Mo5 C52C 1.81(4) .
Mo5 C53C 1.991(8) .
Mo5 C51C 2.077(15) .
Mo5 C55P 2.278(9) .
Mo5 C51P 2.288(10) .
Mo5 C54P 2.307(9) .
Mo5 C53P 2.348(9) .
Mo5 C52P 2.357(10) .
Mo5 P5 2.4213(19) .
Mo5 P6 2.561(3) .
Mo5 Mo6 3.0071(9) .
Mo6 C62C 1.911(19) .
Mo6 C61C 1.991(8) .
Mo6 C63C 2.07(2) .
Mo6 C65P 2.22(3) .
Mo6 C61P 2.29(4) .
Mo6 C62P 2.29(5) .
Mo6 C64P 2.32(3) .
Mo6 C67P 2.330(18) .
Mo6 C69P 2.34(2) .
Mo6 C68P 2.35(2) .
Mo6 C63P 2.36(3) .
Mo6 C66P 2.40(4) .
Mo7 C73C 1.92(2) .
Mo7 C71C 1.971(8) .
Mo7 C78P 2.10(5) .
Mo7 C72C 2.16(4) .
Mo7 C76P 2.20(3) .
Mo7 C79P 2.24(3) .
Mo7 C80P 2.24(3) .
Mo7 C77P 2.27(3) .
Mo7 C72P 2.358(18) .
Mo7 C71P 2.37(2) .
Mo7 P7 2.4278(19) .
Mo7 C73P 2.43(3) .
Mo8 C82C 1.979(9) .
Mo8 C81C 1.980(8) .
Mo8 C81P 2.249(14) .
Mo8 C86P 2.26(3) .
Mo8 C85P 2.273(10) .
Mo8 C84P 2.326(9) .
Mo8 C87P 2.37(4) .
Mo8 C82P 2.364(7) .
Mo8 C83P 2.375(13) .
Mo8 C90P 2.38(3) .
Mo8 C88P 2.46(4) .
Mo8 P8 2.473(3) .
P1 P2 2.086(2) .
P3 P4 2.087(2) .
P5 P6 2.092(3) .
P7 P8 2.087(3) .
C11C O11C 1.164(9) .
C12C O12C 1.146(9) .
C21C O21C 1.141(9) .
C22C O22C 1.158(9) .
C31C O31C 1.125(9) .
C32C O32C 1.121(9) .
C41C O41C 1.131(9) .
C42C O42C 1.136(9) .
C51C O51C 1.106(17) .
C52C O52C 1.22(4) .
C53C O53C 1.148(9) .
C61C O61C 1.132(10) .
C62C O62C 1.18(3) .
C63C O63C 1.12(4) .
C71C O71C 1.161(9) .
C73C O73C 1.15(2) .
C72C O72C 1.17(4) .
C81C O81C 1.156(10) .
C82C O82C 1.147(11) .
C11P C15P 1.415(10) .
C11P C12P 1.423(12) .
C11P H11P 1.0000 .
C12P C13P 1.446(11) .
C12P H12P 1.0000 .
C13P C14P 1.435(11) .
C13P H13P 1.0000 .
C14P C15P 1.428(11) .
C14P H14P 1.0000 .
C15P H15P 1.0000 .
C21P C25P 1.403(11) .
C21P C22P 1.416(11) .
C21P H21P 1.0000 .
C22P C23P 1.421(11) .
C22P H22P 1.0000 .
C23P C24P 1.419(12) .
C23P H23P 1.0000 .
C24P C25P 1.440(10) .
C24P H24P 1.0000 .
C25P H25P 1.0000 .
C31P C35P 1.394(13) .
C31P C32P 1.416(12) .
C31P H31P 1.0000 .
C32P C33P 1.416(11) .
C32P H32P 1.0000 .
C33P C34P 1.423(11) .
C33P H33P 1.0000 .
C34P C35P 1.414(11) .
C34P H34P 1.0000 .
C35P H35P 1.0000 .
C41P C45P 1.414(9) .
C41P C42P 1.424(10) .
C41P H41P 1.0000 .
C42P C43P 1.386(11) .
C42P H42P 1.0000 .
C43P C44P 1.424(10) .
C43P H43P 1.0000 .
C44P C45P 1.434(11) .
C44P H44P 1.0000 .
C45P H45P 1.0000 .
C51P C55P 1.37(2) .
C51P C52P 1.439(15) .
C51P H51P 1.0000 .
C52P C53P 1.443(15) .
C52P H52P 1.0000 .
C53P C54P 1.387(16) .
C53P H53P 1.0000 .
C54P C55P 1.411(16) .
C54P H54P 1.0000 .
C55P H55P 1.0000 .
C61P C65P 1.44(4) .
C61P C62P 1.57(6) .
C61P H61A 1.0000 .
C62P C63P 1.38(7) .
C62P H62A 1.0000 .
C63P C64P 1.52(4) .
C63P H63A 1.0000 .
C64P C65P 1.49(4) .
C64P H64A 1.0000 .
C65P H65A 1.0000 .
C66P C70P 1.33(5) .
C66P C67P 1.39(5) .
C66P H66A 1.0000 .
C67P C69P 1.39(3) .
C67P H67A 1.0000 .
C68P C70P 1.43(3) .
C68P C69P 1.44(3) .
C68P H68A 1.0000 .
C69P H69A 1.0000 .
C71P C72P 1.46(3) .
C71P C75P 1.47(3) .
C71P H71P 1.0000 .
C72P C73P 1.41(3) .
C72P H72P 1.0000 .
C73P C74P 1.38(3) .
C73P H73P 1.0000 .
C74P C75P 1.36(3) .
C76P C80P 1.44(3) .
C76P C77P 1.50(4) .
C76P H76P 1.0000 .
C77P C78P 1.37(5) .
C77P H77P 1.0000 .
C78P C79P 1.37(5) .
C78P H78P 1.0000 .
C79P C80P 1.50(4) .
C79P H79P 1.0000 .
C80P H80P 1.0000 .
C82P C87P 1.35(4) .
C82P C81P 1.387(18) .
C82P C83P 1.51(2) .
C82P C88P 1.54(4) .
C82P H82P 1.0074 .
C81P C85P 1.40(2) .
C81P H81P 1.0000 .
C83P C84P 1.445(19) .
C83P H83P 1.0000 .
C84P C85P 1.443(19) .
C84P H84P 1.0000 .
C85P H85P 1.0000 .
C86P C87P 1.38(4) .
C86P C90P 1.36(4) .
C86P H86P 1.0000 .
C87P H87P 1.0000 .
C88P C90P 1.36(4) .
C88P H88P 1.0000 .
C90P H90P 1.0000 .
N1 C1L 1.327(10) .
N1 C5L 1.348(10) .
N2 C10L 1.341(10) .
N2 C11L 1.341(10) .
C1L C2L 1.376(12) .
C1L H1L 0.9500 .
C2L C3L 1.306(16) .
C2L C3LA 1.826(17) .
C2L H2L 0.9500 .
C2L H2LA 0.9500 .
C3L C4L 1.392(19) .
C3L C6L 1.417(18) .
C4L C5L 1.461(17) .
C4L H4L 0.9500 .
C6L C7L 1.080(11) .
C7L C8L 1.446(18) .
C8L C9L 1.165(19) .
C8L C12L 1.748(16) .
C9L C10L 1.340(18) .
C9L H9L 0.9500 .
C3LA C4LA 1.10(2) .
C3LA C6LA 1.331(18) .
C4LA C5L 1.374(19) .
C4LA H4LA 0.9500 .
C6LA C7LA 1.008(11) .
C7LA C8LA 1.438(17) .
C8LA C12L 1.304(16) .
C8LA C9LA 1.352(18) .
C9LA C10L 1.528(17) .
C9LA H9LA 0.9500 .
C5L H5L 0.9500 .
C5L H5LA 0.9500 .
C10L H10L 0.9500 .
C10L H10A 0.9500 .
C11L C12L 1.381(11) .
C11L H11L 0.9500 .
C12L H12L 0.9500 .
C12L H12A 0.9500 .
Al1A O1A 1.682(8) .
Al1A O3B 1.72(2) .
Al1A O2A 1.733(7) .
Al1A O4A 1.760(9) .
O1A C1 1.352(9) .
O2A C2 1.336(8) .
Al1B O4B 1.61(3) .
Al1B O3A 1.70(2) .
Al1B O2B 1.75(3) .
Al1B O1B 1.92(2) .
O1B C1 1.43(2) .
O2B C2 1.38(2) .
C1 C13A 1.520(15) .
C1 C12 1.552(9) .
C1 C11B 1.55(6) .
C1 C11A 1.555(16) .
C1 C13B 1.65(4) .
C11A F11A 1.321(15) .
C11A F11C 1.332(17) .
C11A F11B 1.364(13) .
C13A F13A 1.316(12) .
C13A F13B 1.361(17) .
C13A F13C 1.360(14) .
C11B F11D 1.17(6) .
C11B F11E 1.29(6) .
C11B F11F 1.35(6) .
C13B F13F 1.30(4) .
C13B F13E 1.32(4) .
C13B F13D 1.35(5) .
C12 F12F 1.22(2) .
C12 F12D 1.30(3) .
C12 F12B 1.315(11) .
C12 F12A 1.349(9) .
C12 F12C 1.356(10) .
C12 F12E 1.41(2) .
C2 C21 1.515(12) .
C2 C23 1.551(12) .
C2 C22 1.568(11) .
C2 C25 1.57(3) .
C2 C26 1.58(2) .
C2 C24 1.68(4) .
C21 F21C 1.351(9) .
C21 F21B 1.354(11) .
C21 F21A 1.371(12) .
C22 F22C 1.337(12) .
C22 F22A 1.340(11) .
C22 F22B 1.342(12) .
C23 F23B 1.332(16) .
C23 F23A 1.356(13) .
C23 F23C 1.378(12) .
C24 F24C 1.36(2) .
C24 F24B 1.38(2) .
C24 F24A 1.46(3) .
C25 F25C 1.42(2) .
C25 F25A 1.43(2) .
C25 F25B 1.43(2) .
C26 F26A 1.40(2) .
C26 F26C 1.41(2) .
C26 F26B 1.44(2) .
C3 O3A 1.347(10) .
C3 O3B 1.39(2) .
C3 C33A 1.48(3) .
C3 C32 1.512(11) .
C3 C31 1.511(19) .
C3 C31A 1.60(3) .
C3 C33B 1.567(15) .
C31 F31C 1.301(17) .
C31 F31A 1.339(15) .
C31 F31B 1.36(2) .
C33B F33D 1.306(18) .
C33B F33F 1.329(18) .
C33B F33E 1.374(19) .
C31A F31F 1.29(4) .
C31A F31E 1.29(4) .
C31A F31D 1.40(5) .
C33A F33B 1.32(3) .
C33A F33C 1.26(4) .
C33A F33A 1.39(4) .
C32 F32F 1.285(19) .
C32 F32E 1.30(2) .
C32 F32D 1.32(2) .
C32 F32A 1.332(13) .
C32 F32B 1.335(10) .
C32 F32C 1.350(11) .
C4 O4A 1.358(10) .
C4 C43A 1.49(10) .
C4 O4B 1.46(3) .
C4 C41 1.540(12) .
C4 C41A 1.57(3) .
C4 C43 1.563(15) .
C4 C42 1.598(12) .
C41 F41B 1.329(13) .
C41 F41A 1.323(15) .
C41 F41C 1.336(13) .
C43 F43B 1.317(14) .
C43 F43C 1.329(13) .
C43 F43A 1.363(14) .
C41A F41F 1.27(6) .
C41A F41E 1.38(6) .
C41A F41D 1.40(6) .
C43A F43F 1.11(9) .
C43A F43D 1.35(9) .
C43A F43E 1.50(9) .
C42 F42F 1.31(3) .
C42 F42B 1.330(10) .
C42 F42C 1.324(10) .
C42 F42A 1.331(10) .
C42 F42D 1.37(5) .
C42 F42E 1.37(4) .
Al2 O8A 1.709(10) .
Al2 O8B 1.71(3) .
Al2 O7 1.715(6) .
Al2 O5 1.720(5) .
Al2 O6 1.722(9) .
Al2 O9 1.760(19) .
O5 C5 1.349(8) .
C5 C54 1.34(5) .
C5 C53 1.486(14) .
C5 C56 1.56(3) .
C5 C52 1.581(12) .
C5 C51 1.585(13) .
C5 C55 1.62(2) .
C51 F51C 1.323(12) .
C51 F51A 1.338(12) .
C51 F51B 1.364(15) .
C52 F52C 1.294(16) .
C52 F52A 1.313(12) .
C52 F52B 1.326(13) .
C53 F53B 1.329(11) .
C53 F53C 1.335(11) .
C53 F53A 1.343(13) .
C54 F54B 1.30(5) .
C54 F54A 1.38(5) .
C54 F54C 1.39(6) .
C55 F55B 1.38(2) .
C55 F55C 1.39(2) .
C55 F55A 1.41(2) .
C56 F56A 1.32(5) .
C56 F56B 1.38(3) .
C56 F56C 1.38(3) .
F61B C61 1.279(18) .
F61B C93 1.82(3) .
O6 C6 1.400(15) .
C6 C62 1.503(17) .
C6 C63 1.509(16) .
C6 C61 1.552(18) .
C61 F61C 1.267(16) .
C61 F61A 1.42(2) .
C62 F62B 1.296(17) .
C62 F62C 1.317(16) .
C62 F62A 1.388(15) .
F63A C63 1.333(14) .
F63B C63 1.411(14) .
F63C C63 1.375(12) .
O9 C9 1.33(3) .
C9 C91 1.50(3) .
C9 C93 1.52(2) .
C9 C92 1.55(2) .
C91 F91B 1.26(4) .
C91 F91A 1.29(4) .
C91 F91C 1.50(3) .
C92 F92A 1.31(2) .
C92 F92B 1.32(2) .
C92 F92C 1.32(2) .
C93 F93A 1.34(3) .
C93 F93B 1.36(2) .
O7 C7 1.372(11) .
C7 C71 1.41(4) .
C7 C72 1.515(15) .
C7 C73 1.538(12) .
C7 C74 1.577(14) .
C7 C76 1.58(2) .
F72B C72 1.373(13) .
C71 F71A 1.33(3) .
C71 F71B 1.34(3) .
C71 F71C 1.36(3) .
C72 F72C 1.356(13) .
C72 F72A 1.368(14) .
F72C C3S 1.81(4) .
C73 F73B 1.276(14) .
C73 F73C 1.324(13) .
C73 F73A 1.396(17) .
C74 F74B 1.307(16) .
C74 F74D 1.33(3) .
C74 F74E 1.45(2) .
C76 F76A 1.40(2) .
C76 F76B 1.41(2) .
C76 F76C 1.47(2) .
O8A C8 1.365(15) .
C8 C83 1.48(2) .
C8 C81 1.52(3) .
C8 C82 1.65(3) .
C81 F81A 1.31(3) .
C81 F81C 1.34(3) .
C81 F81B 1.373(18) .
C82 F82B 1.305(19) .
C82 F82C 1.34(2) .
C82 F82A 1.395(18) .
C83 F83A 1.31(3) .
C83 F83B 1.35(2) .
C83 F83C 1.39(2) .
O8B C8B 1.38(8) .
C8B C86 1.58(8) .
C8B C87 1.58(3) .
C8B C85 1.72(9) .
C85 F85C 1.14(4) .
C85 F85B 1.42(4) .
C85 F85A 1.39(5) .
C86 F86B 1.27(4) .
C86 F86A 1.45(4) .
C86 F86D 1.49(4) .
C87 F87A 1.23(3) .
C87 F87B 1.35(2) .
C87 F87C 1.39(5) .
C1S Cl11 1.736(11) .
C1S Cl12 1.763(11) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl21 0.57(3) .
C3S Cl32 1.77(4) .
C3S Cl31 2.14(4) .
Cl31 Cl41 0.672(18) .
Cl31 C4S 2.21(2) .
C4S Cl42 1.71(2) .
C4S Cl41 1.71(2) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
