#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319377.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_4319377
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 The Simplest Supramolecular Complexes Containing Pairs of
 Mo2(formamidinate)3 Units Linked with Various Dicarboxylates: Preparative
 Methods, Structures, and Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1234
_journal_page_last               1244
_journal_paper_doi               10.1021/ic000934o
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [[(H3 C O C6 H4 N)2 C H]3 Mo2]2 (O2 C (C F2)2 C O2)
 . (C H2 Cl2)3.5 . (C6 H14)
;
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-O2C(CF2)2CO2).3.5(CH2Cl2).C6H14
;
_chemical_formula_sum            'C103.5 H111 Cl7 F4 Mo4 N12 O16'
_chemical_formula_weight         2486.95
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.431(2)
_cell_length_b                   19.63(1)
_cell_length_c                   31.801(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     10519(6)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39109
_diffrn_reflns_theta_max         22.62
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       orange
_exptl_crystal_F_000             5068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2523
_refine_ls_number_reflns         21844
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         3.499
_refine_ls_shift/esd_mean        0.079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+54.9015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1320
_refine_ls_wR_factor_obs         0.1268
_reflns_number_observed          21238
_reflns_number_total             21869
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000934o_11.cif
_cod_data_source_block
'[Mo2(DAniF)3]2(mu-O2C(CF2)2CO2).3.5(CH2Cl2).C6H14'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (206 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (317
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (108 times).

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(233 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+54.9015P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+54.9015P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10518.5(36)
_cod_original_formula_sum        'C103.50 H111 Cl7 F4 Mo4 N12 O16'
_cod_database_code               4319377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo -0.11644(4) 1.17838(4) -0.53542(2) 0.0240(2) Uani 1 d . .
Mo2 Mo -0.16954(4) 1.17641(4) -0.60214(2) 0.0245(2) Uani 1 d . .
Mo3 Mo -0.42878(4) 0.78465(4) -0.54859(2) 0.0232(2) Uani 1 d . .
Mo4 Mo -0.43653(4) 0.79759(4) -0.61465(2) 0.0242(2) Uani 1 d . .
Mo5 Mo -0.09753(5) 0.68119(5) 0.11202(2) 0.0346(2) Uani 1 d . .
Mo6 Mo -0.11122(5) 0.69113(4) 0.04501(2) 0.0350(2) Uani 1 d . .
Mo7 Mo -0.32481(4) 1.11103(4) 0.09550(2) 0.0274(2) Uani 1 d . .
Mo8 Mo -0.36939(4) 1.09577(4) 0.02871(2) 0.0267(2) Uani 1 d . .
Cl1 Cl -0.3723(4) 1.0025(3) 0.6144(2) 0.143(2) Uani 1 d . .
Cl2 Cl -0.3077(3) 0.8832(4) 0.5881(2) 0.187(4) Uani 1 d . .
Cl3 Cl -0.2459(4) 0.5218(4) -0.3717(2) 0.178(3) Uani 1 d . .
Cl4 Cl -0.1678(3) 0.4637(3) -0.4324(2) 0.1056(14) Uani 1 d . .
Cl5 Cl 0.2046(5) 0.4648(5) 0.1039(4) 0.240(5) Uani 1 d . .
Cl6 Cl 0.3548(4) 0.4359(6) 0.0960(3) 0.203(4) Uani 1 d . .
Cl7 Cl -0.3918(5) 1.3295(5) -0.1496(3) 0.199(3) Uiso 1 d . .
Cl8 Cl -0.2868(5) 1.3874(5) -0.0776(3) 0.204(3) Uiso 1 d . .
Cl9A Cl -0.1247(28) 1.0619(28) -0.3843(14) 0.604(22) Uiso 0.67(2) d P 1
Cl9B Cl -0.1538(7) 1.0492(7) -0.4207(4) 0.082(6) Uiso 0.33(2) d P 2
Cl10 Cl -0.0434(7) 0.9576(7) -0.3935(4) 0.249(4) Uiso 1 d . .
Cl11 Cl -0.4071(6) 0.9113(6) -0.3030(3) 0.233(4) Uiso 1 d . .
Cl12 Cl -0.3335(6) 0.9063(6) -0.2152(4) 0.240(4) Uiso 1 d . .
Cl13 Cl -0.2684(6) 0.7013(6) -0.2942(3) 0.225(4) Uiso 1 d . .
Cl14 Cl -0.2111(7) 0.5776(7) -0.2612(4) 0.275(5) Uiso 1 d . .
F1 F -0.2009(3) 0.9488(3) -0.5209(2) 0.057(2) Uani 1 d . .
F2 F -0.2357(3) 0.9429(3) -0.5912(2) 0.051(2) Uani 1 d . .
F3 F -0.3301(3) 1.0137(3) -0.5174(2) 0.0466(15) Uani 1 d . .
F4 F -0.3623(3) 1.0326(3) -0.5863(2) 0.0398(13) Uani 1 d . .
F5 F -0.2779(4) 0.8672(3) 0.1107(2) 0.060(2) Uani 1 d . .
F6 F -0.3177(3) 0.8557(3) 0.0406(2) 0.055(2) Uani 1 d . .
F7 F -0.1421(3) 0.9268(3) 0.1013(2) 0.0477(15) Uani 1 d . .
F8 F -0.1823(4) 0.9185(3) 0.0317(2) 0.051(2) Uani 1 d . .
O1 O -0.1610(3) 1.0773(3) -0.5267(2) 0.0283(14) Uani 1 d . .
O2 O -0.2165(3) 1.0757(3) -0.5979(2) 0.0302(15) Uani 1 d . .
O3 O -0.3797(3) 0.8858(3) -0.5328(2) 0.0270(14) Uani 1 d . .
O4 O -0.3923(3) 0.9003(3) -0.6036(2) 0.0295(14) Uani 1 d . .
O5 O -0.2416(4) 1.2122(4) -0.3474(2) 0.054(2) Uani 1 d . .
O6 O -0.5585(4) 1.2177(5) -0.7294(3) 0.073(3) Uani 1 d . .
O7 O 0.0646(5) 1.4340(4) -0.3925(2) 0.060(2) Uani 1 d . .
O8 O -0.1547(6) 1.4181(5) -0.7676(3) 0.083(3) Uani 1 d . .
O9 O 0.2331(4) 1.0606(4) -0.3993(2) 0.047(2) Uani 1 d . .
O10 O -0.0887(5) 0.9992(5) -0.7762(2) 0.071(3) Uani 1 d . .
O11 O -0.1315(4) 0.7308(4) -0.3624(2) 0.056(2) Uani 1 d . .
O12 O -0.1735(6) 0.7726(7) -0.7461(3) 0.109(5) Uani 1 d . .
O13 O -0.4595(5) 0.5225(5) -0.4126(3) 0.076(3) Uani 1 d . .
O14 O -0.5123(6) 0.6100(5) -0.8025(3) 0.081(3) Uani 1 d . .
O15 O -0.6449(5) 0.9033(5) -0.4075(3) 0.070(2) Uani 1 d . .
O16 O -0.7098(5) 0.9318(6) -0.7927(2) 0.088(3) Uani 1 d . .
O17 O -0.1747(4) 0.7680(3) 0.1128(2) 0.038(2) Uani 1 d . .
O18 O -0.1926(4) 0.7744(3) 0.0404(2) 0.040(2) Uani 1 d . .
O19 O -0.2517(4) 1.0204(3) 0.1007(2) 0.0333(15) Uani 1 d . .
O20 O -0.2973(3) 1.0056(3) 0.0299(2) 0.0309(14) Uani 1 d . .
O22 O 0.1021(5) 0.8335(5) 0.3007(2) 0.064(2) Uani 1 d . .
O23 O -0.0172(6) 0.5049(5) -0.1176(3) 0.077(3) Uani 1 d . .
O25 O -0.3144(5) 0.5265(5) 0.2430(3) 0.075(3) Uani 1 d . .
O26 O -0.4089(4) 0.5830(4) -0.1363(2) 0.058(2) Uani 1 d . .
O27 O -0.3866(5) 0.9552(4) 0.2806(2) 0.058(2) Uani 1 d . .
O28 O -0.6583(5) 0.8721(5) -0.0922(2) 0.067(2) Uani 1 d . .
O29 O -0.4328(5) 1.3561(6) 0.2364(3) 0.089(3) Uani 1 d . .
O30 O -0.5834(5) 1.2861(5) -0.1421(2) 0.067(2) Uani 1 d . .
O31 O 0.0226(5) 1.2478(6) 0.2278(3) 0.095(3) Uani 1 d . .
O32 O -0.2292(5) 1.1676(7) -0.1547(2) 0.091(4) Uani 1 d . .
N1 N -0.2225(4) 1.2119(4) -0.5206(2) 0.028(2) Uani 1 d . .
N2 N -0.2821(4) 1.2105(4) -0.5933(2) 0.025(2) Uani 1 d . .
N3 N -0.0700(4) 1.2772(4) -0.5385(2) 0.025(2) Uani 1 d . .
N4 N -0.1267(4) 1.2752(4) -0.6125(2) 0.031(2) Uani 1 d . .
N5 N -0.0118(4) 1.1283(4) -0.5437(2) 0.024(2) Uani 1 d . .
N6 N -0.0713(4) 1.1255(4) -0.6166(2) 0.029(2) Uani 1 d . .
N7 N -0.3070(4) 0.7543(4) -0.5346(2) 0.024(2) Uani 1 d . .
N8 N -0.3153(4) 0.7688(4) -0.6071(2) 0.026(2) Uani 1 d . .
N9 N -0.4722(4) 0.6835(4) -0.5585(2) 0.030(2) Uani 1 d . .
N10 N -0.4780(4) 0.6968(4) -0.6312(2) 0.029(2) Uani 1 d . .
N11 N -0.5435(4) 0.8294(4) -0.5542(2) 0.028(2) Uani 1 d . .
N12 N -0.5530(4) 0.8402(4) -0.6275(2) 0.024(2) Uani 1 d . .
N13 N -0.0197(5) 0.7660(5) 0.0539(3) 0.045(2) Uani 1 d . .
N14 N -0.0020(4) 0.7519(4) 0.1272(2) 0.038(2) Uani 1 d . .
N15 N -0.0321(4) 0.6115(4) 0.0427(2) 0.039(2) Uani 1 d . .
N16 N -0.0198(4) 0.5983(4) 0.1165(2) 0.039(2) Uani 1 d . .
N17 N -0.2027(5) 0.6195(4) 0.1033(2) 0.038(2) Uani 1 d . .
N18 N -0.2132(4) 0.6275(4) 0.0295(2) 0.039(2) Uani 1 d . .
N19 N -0.4106(4) 1.0460(4) 0.1115(2) 0.031(2) Uani 1 d . .
N20 N -0.4596(4) 1.0289(4) 0.0380(2) 0.029(2) Uani 1 d . .
N21 N -0.3960(4) 1.2009(4) 0.0952(2) 0.028(2) Uani 1 d . .
N22 N -0.4412(4) 1.1833(4) 0.0218(2) 0.027(2) Uani 1 d . .
N23 N -0.2220(4) 1.1654(4) 0.0866(2) 0.032(2) Uani 1 d . .
N24 N -0.2732(4) 1.1494(4) 0.0133(2) 0.030(2) Uani 1 d . .
C10A C 0.0145(8) 0.8013(11) 0.0217(5) 0.044(6) Uiso 0.64(2) d PD 3
C11A C -0.0443(10) 0.8169(10) -0.0171(5) 0.049(5) Uiso 0.64(2) d PD 3
H11M H -0.0974(10) 0.8059(10) -0.0203(5) 0.058 Uiso 0.64(2) calc PR 3
C12A C -0.0196(12) 0.8490(11) -0.0499(6) 0.060(6) Uiso 0.64(2) d PD 3
H12J H -0.0559(12) 0.8558(11) -0.0766(6) 0.072 Uiso 0.64(2) calc PR 3
C13A C 0.0553(12) 0.8708(11) -0.0444(6) 0.060(5) Uiso 0.64(2) d PD 3
C14A C 0.1136(13) 0.8563(14) -0.0068(7) 0.089(8) Uiso 0.64(2) d PD 3
H14M H 0.1655(13) 0.8715(14) -0.0030(7) 0.106 Uiso 0.64(2) calc PR 3
C15A C 0.0913(11) 0.8180(13) 0.0251(6) 0.072(7) Uiso 0.64(2) d PD 3
H15P H 0.1302(11) 0.8036(13) 0.0493(6) 0.086 Uiso 0.64(2) calc PR 3
C16A C 0.1251(18) 0.9542(17) -0.0726(10) 0.124(11) Uiso 0.64(2) d PD 3
H16P H 0.1315(18) 0.9764(17) -0.0984(10) 0.186 Uiso 0.64(2) calc PR 3
H16Q H 0.1741(18) 0.9327(17) -0.0578(10) 0.186 Uiso 0.64(2) calc PR 3
H16R H 0.1106(18) 0.9872(17) -0.0537(10) 0.186 Uiso 0.64(2) calc PR 3
O21A O 0.0700(11) 0.9087(11) -0.0832(6) 0.113(7) Uiso 0.64(2) d PD 3
C10B C -0.0102(11) 0.8000(16) 0.0158(7) 0.029(9) Uiso 0.36(2) d PD 4
C11B C -0.0744(13) 0.8183(16) -0.0192(7) 0.042(9) Uiso 0.36(2) d PD 4
H11N H -0.1265(13) 0.8083(16) -0.0191(7) 0.050 Uiso 0.36(2) calc PR 4
C12B C -0.0565(15) 0.8517(15) -0.0538(7) 0.040(8) Uiso 0.36(2) d PD 4
H12K H -0.0975(15) 0.8669(15) -0.0767(7) 0.048 Uiso 0.36(2) calc PR 4
C13B C 0.0188(16) 0.8626(18) -0.0550(8) 0.051(9) Uiso 0.36(2) d PD 4
C14B C 0.0842(14) 0.8456(15) -0.0208(8) 0.043(8) Uiso 0.36(2) d PD 4
H14N H 0.1362(14) 0.8541(15) -0.0219(8) 0.051 Uiso 0.36(2) calc PR 4
C15B C 0.0658(13) 0.8152(18) 0.0148(8) 0.046(10) Uiso 0.36(2) d PD 4
H15Q H 0.1069(13) 0.8047(18) 0.0389(8) 0.055 Uiso 0.36(2) calc PR 4
C16B C -0.0293(31) 0.8988(35) -0.1273(14) 0.150(24) Uiso 0.36(2) d PD 4
H16S H -0.0183(31) 0.9238(35) -0.1510(14) 0.224 Uiso 0.36(2) calc PR 4
H16T H -0.0743(31) 0.9185(35) -0.1197(14) 0.224 Uiso 0.36(2) calc PR 4
H16U H -0.0404(31) 0.8522(35) -0.1357(14) 0.224 Uiso 0.36(2) calc PR 4
O21B O 0.0306(18) 0.9015(20) -0.0947(9) 0.116(13) Uiso 0.36(2) d PD 4
C10C C 0.0129(10) 0.5626(10) 0.1593(6) 0.027(6) Uiso 0.54(3) d P 5
C11C C 0.0937(11) 0.5534(11) 0.1704(6) 0.033(6) Uiso 0.54(3) d P 5
H11K H 0.1238(11) 0.5670(11) 0.1517(6) 0.039 Uiso 0.54(3) calc PR 5
C12C C 0.1307(13) 0.5226(12) 0.2111(6) 0.041(6) Uiso 0.54(3) d P 5
H12H H 0.1856(13) 0.5186(12) 0.2204(6) 0.050 Uiso 0.54(3) calc PR 5
C13C C 0.0821(11) 0.4986(11) 0.2366(6) 0.034(6) Uiso 0.54(3) d P 5
C14C C 0.0034(11) 0.5116(13) 0.2233(8) 0.042(7) Uiso 0.54(3) d P 5
H14K H -0.0281(11) 0.4988(13) 0.2416(8) 0.051 Uiso 0.54(3) calc PR 5
C15C C -0.0323(12) 0.5420(14) 0.1852(8) 0.044(8) Uiso 0.54(3) d P 5
H15N H -0.0870(12) 0.5484(14) 0.1771(8) 0.052 Uiso 0.54(3) calc PR 5
C16C C 0.1917(20) 0.4580(20) 0.2897(11) 0.110(13) Uiso 0.54(3) d P 5
H16J H 0.2061(20) 0.4387(20) 0.3184(11) 0.165 Uiso 0.54(3) calc PR 5
H16K H 0.2197(20) 0.5001(20) 0.2896(11) 0.165 Uiso 0.54(3) calc PR 5
H16L H 0.2055(20) 0.4268(20) 0.2696(11) 0.165 Uiso 0.54(3) calc PR 5
O24A O 0.1100(12) 0.4702(12) 0.2774(6) 0.079(7) Uiso 0.54(3) d P 5
C10D C 0.0303(13) 0.5633(14) 0.1504(8) 0.038(9) Uiso 0.46(3) d P 6
C11D C 0.1091(18) 0.5418(18) 0.1599(10) 0.065(10) Uiso 0.46(3) d P 6
H11L H 0.1377(18) 0.5472(18) 0.1392(10) 0.079 Uiso 0.46(3) calc PR 6
C12D C 0.1444(19) 0.5138(19) 0.1981(10) 0.068(12) Uiso 0.46(3) d P 6
H12I H 0.1982(19) 0.5036(19) 0.2044(10) 0.082 Uiso 0.46(3) calc PR 6
C13D C 0.1051(19) 0.5003(19) 0.2268(11) 0.068(11) Uiso 0.46(3) d P 6
C14D C 0.0282(20) 0.5132(21) 0.2216(13) 0.071(14) Uiso 0.46(3) d P 6
H14L H 0.0017(20) 0.4985(21) 0.2418(13) 0.085 Uiso 0.46(3) calc PR 6
C15D C -0.0108(15) 0.5492(18) 0.1849(11) 0.050(11) Uiso 0.46(3) d P 6
H15O H -0.0625(15) 0.5645(18) 0.1819(11) 0.061 Uiso 0.46(3) calc PR 6
C16D C 0.1024(35) 0.4518(34) 0.2958(18) 0.162(25) Uiso 0.46(3) d P 6
H16M H 0.1336(35) 0.4215(34) 0.3172(18) 0.243 Uiso 0.46(3) calc PR 6
H16N H 0.0503(35) 0.4330(34) 0.2847(18) 0.243 Uiso 0.46(3) calc PR 6
H16O H 0.0984(35) 0.4952(34) 0.3090(18) 0.243 Uiso 0.46(3) calc PR 6
O24B O 0.1352(16) 0.4593(15) 0.2651(8) 0.092(11) Uiso 0.46(3) d P 6
C1 C -0.2010(5) 1.0503(4) -0.5611(3) 0.025(2) Uani 1 d . .
C2 C -0.3709(4) 0.9180(5) -0.5643(2) 0.025(2) Uani 1 d . .
C3 C -0.2392(5) 0.9814(5) -0.5571(3) 0.033(2) Uani 1 d . .
C4 C -0.3277(5) 0.9863(5) -0.5559(3) 0.030(2) Uani 1 d . .
C5 C -0.2868(5) 1.2164(5) -0.5527(3) 0.028(2) Uani 1 d . .
H5A H -0.3358(5) 1.2238(5) -0.5469(3) 0.033 Uiso 1 calc R .
C6 C -0.2320(5) 1.2112(5) -0.4768(3) 0.029(2) Uani 1 d . .
C7 C -0.1755(5) 1.2456(6) -0.4436(3) 0.039(2) Uani 1 d . .
H7A H -0.1337(5) 1.2687(6) -0.4505(3) 0.047 Uiso 1 calc R .
C8 C -0.1818(6) 1.2453(6) -0.4020(3) 0.043(3) Uani 1 d . .
H8A H -0.1446(6) 1.2688(6) -0.3808(3) 0.051 Uiso 1 calc R .
C9 C -0.2432(5) 1.2102(6) -0.3906(3) 0.039(2) Uani 1 d . .
C1O C -0.2984(5) 1.1783(6) -0.4227(3) 0.034(2) Uani 1 d . .
H1OA H -0.3413(5) 1.1570(6) -0.4159(3) 0.040 Uiso 1 calc R .
C11 C -0.2921(5) 1.1768(5) -0.4655(3) 0.032(2) Uani 1 d . .
H11A H -0.3288(5) 1.1523(5) -0.4864(3) 0.038 Uiso 1 calc R .
C12 C -0.3065(7) 1.1819(8) -0.3353(3) 0.062(3) Uani 1 d . .
H12A H -0.2991(7) 1.1863(8) -0.3044(3) 0.093 Uiso 1 calc R .
H12B H -0.3096(7) 1.1345(8) -0.3430(3) 0.093 Uiso 1 calc R .
H12C H -0.3548(7) 1.2043(8) -0.3501(3) 0.093 Uiso 1 calc R .
C13 C -0.3526(5) 1.2150(5) -0.6275(3) 0.027(2) Uani 1 d . .
C14 C -0.3509(6) 1.1954(8) -0.6679(3) 0.065(4) Uani 1 d . .
H14A H -0.3028(6) 1.1808(8) -0.6724(3) 0.078 Uiso 1 calc R .
C15 C -0.4164(7) 1.1960(8) -0.7027(4) 0.075(4) Uani 1 d . .
H15A H -0.4121(7) 1.1825(8) -0.7301(4) 0.091 Uiso 1 calc R .
C16 C -0.4878(6) 1.2165(6) -0.6971(3) 0.045(3) Uani 1 d . .
C17 C -0.4905(7) 1.2394(8) -0.6576(4) 0.066(4) Uani 1 d . .
H17A H -0.5383(7) 1.2547(8) -0.6531(4) 0.079 Uiso 1 calc R .
C18 C -0.4221(6) 1.2403(8) -0.6235(3) 0.066(4) Uani 1 d . .
H18A H -0.4246(6) 1.2591(8) -0.5970(3) 0.079 Uiso 1 calc R .
C19 C -0.5630(9) 1.1814(12) -0.7673(5) 0.120(7) Uani 1 d . .
H19A H -0.6149(9) 1.1868(12) -0.7866(5) 0.180 Uiso 1 calc R .
H19B H -0.5535(9) 1.1340(12) -0.7604(5) 0.180 Uiso 1 calc R .
H19C H -0.5238(9) 1.1980(12) -0.7811(5) 0.180 Uiso 1 calc R .
C20 C -0.0826(5) 1.3059(5) -0.5773(3) 0.030(2) Uani 1 d . .
H20A H -0.0604(5) 1.3483(5) -0.5800(3) 0.036 Uiso 1 calc R .
C21 C -0.0310(5) 1.3173(5) -0.5022(3) 0.027(2) Uani 1 d . .
C22 C -0.0444(6) 1.3870(6) -0.5004(4) 0.051(3) Uani 1 d . .
H22A H -0.0759(6) 1.4093(6) -0.5245(4) 0.062 Uiso 1 calc R .
C23 C -0.0114(8) 1.4226(6) -0.4634(4) 0.063(4) Uani 1 d . .
H23A H -0.0227(8) 1.4688(6) -0.4623(4) 0.076 Uiso 1 calc R .
C24 C 0.0372(5) 1.3929(5) -0.4282(3) 0.041(3) Uani 1 d . .
C25 C 0.0491(5) 1.3242(5) -0.4289(3) 0.037(2) Uani 1 d . .
H25A H 0.0789(5) 1.3023(5) -0.4042(3) 0.045 Uiso 1 calc R .
C26 C 0.0171(4) 1.2870(5) -0.4663(3) 0.028(2) Uani 1 d . .
H26A H 0.0286(4) 1.2408(5) -0.4669(3) 0.034 Uiso 1 calc R .
C27 C 0.1089(7) 1.4016(6) -0.3542(3) 0.057(3) Uani 1 d . .
H27A H 0.1250(7) 1.4348(6) -0.3314(3) 0.085 Uiso 1 calc R .
H27B H 0.1550(7) 1.3805(6) -0.3597(3) 0.085 Uiso 1 calc R .
H27C H 0.0766(7) 1.3676(6) -0.3453(3) 0.085 Uiso 1 calc R .
C28 C -0.1370(5) 1.3100(5) -0.6522(3) 0.028(2) Uani 1 d . .
C29 C -0.1408(6) 1.3814(6) -0.6553(3) 0.046(3) Uani 1 d . .
H29A H -0.1394(6) 1.4068(6) -0.6304(3) 0.055 Uiso 1 calc R .
C30 C -0.1466(8) 1.4144(7) -0.6934(4) 0.066(3) Uani 1 d . .
H30A H -0.1482(8) 1.4617(7) -0.6940(4) 0.079 Uiso 1 calc R .
C31 C -0.1501(6) 1.3790(6) -0.7315(3) 0.052(3) Uani 1 d . .
C32 C -0.1466(6) 1.3087(6) -0.7305(3) 0.045(3) Uani 1 d . .
H32A H -0.1477(6) 1.2838(6) -0.7555(3) 0.054 Uiso 1 calc R .
C33 C -0.1415(5) 1.2760(6) -0.6904(3) 0.043(3) Uani 1 d . .
H33A H -0.1411(5) 1.2286(6) -0.6898(3) 0.051 Uiso 1 calc R .
C34 C -0.1606(10) 1.3825(9) -0.8069(4) 0.094(5) Uani 1 d . .
H34A H -0.1634(10) 1.4144(9) -0.8301(4) 0.141 Uiso 1 calc R .
H34B H -0.2075(10) 1.3548(9) -0.8133(4) 0.141 Uiso 1 calc R .
H34C H -0.1148(10) 1.3540(9) -0.8040(4) 0.141 Uiso 1 calc R .
C35 C -0.0116(5) 1.1080(5) -0.5827(3) 0.028(2) Uani 1 d . .
H35A H 0.0300(5) 1.0814(5) -0.5870(3) 0.033 Uiso 1 calc R .
C36 C 0.0527(4) 1.1098(4) -0.5082(3) 0.024(2) Uani 1 d . .
C37 C 0.1310(5) 1.1143(5) -0.5098(3) 0.033(2) Uani 1 d . .
H37A H 0.1425(5) 1.1289(5) -0.5353(3) 0.040 Uiso 1 calc R .
C38 C 0.1924(5) 1.0976(6) -0.4744(3) 0.039(2) Uani 1 d . .
H38A H 0.2447(5) 1.1018(6) -0.4762(3) 0.047 Uiso 1 calc R .
C39 C 0.1769(5) 1.0750(5) -0.4367(3) 0.034(2) Uani 1 d . .
C40 C 0.0999(5) 1.0706(6) -0.4344(3) 0.041(3) Uani 1 d . .
H40A H 0.0887(5) 1.0563(6) -0.4087(3) 0.049 Uiso 1 calc R .
C41 C 0.0389(5) 1.0869(6) -0.4697(3) 0.039(3) Uani 1 d . .
H41A H -0.0132(5) 1.0824(6) -0.4676(3) 0.047 Uiso 1 calc R .
C42 C 0.3139(6) 1.0731(7) -0.4001(4) 0.060(3) Uani 1 d . .
H42A H 0.3485(6) 1.0614(7) -0.3724(4) 0.090 Uiso 1 calc R .
H42B H 0.3203(6) 1.1204(7) -0.4060(4) 0.090 Uiso 1 calc R .
H42C H 0.3267(6) 1.0458(7) -0.4224(4) 0.090 Uiso 1 calc R .
C43 C -0.0735(5) 1.0959(5) -0.6582(3) 0.030(2) Uani 1 d . .
C44 C -0.1457(6) 1.0779(5) -0.6843(3) 0.037(2) Uani 1 d . .
H44A H -0.1914(6) 1.0876(5) -0.6754(3) 0.045 Uiso 1 calc R .
C45 C -0.1523(6) 1.0453(6) -0.7240(3) 0.042(3) Uani 1 d . .
H45A H -0.2022(6) 1.0324(6) -0.7406(3) 0.050 Uiso 1 calc R .
C46 C -0.0886(6) 1.0323(6) -0.7386(3) 0.043(3) Uani 1 d . .
C47 C -0.0149(6) 1.0551(6) -0.7131(3) 0.051(3) Uani 1 d . .
H47A H 0.0303(6) 1.0489(6) -0.7231(3) 0.061 Uiso 1 calc R .
C48 C -0.0082(6) 1.0863(6) -0.6737(3) 0.044(3) Uani 1 d . .
H48A H 0.0412(6) 1.1012(6) -0.6575(3) 0.053 Uiso 1 calc R .
C49 C -0.1583(9) 0.9667(9) -0.7978(4) 0.097(6) Uani 1 d . .
H49A H -0.1510(9) 0.9454(9) -0.8236(4) 0.145 Uiso 1 calc R .
H49B H -0.2004(9) 0.9995(9) -0.8054(4) 0.145 Uiso 1 calc R .
H49C H -0.1715(9) 0.9327(9) -0.7791(4) 0.145 Uiso 1 calc R .
C50 C -0.2721(5) 0.7559(5) -0.5668(3) 0.031(2) Uani 1 d . .
H50A H -0.2179(5) 0.7480(5) -0.5615(3) 0.038 Uiso 1 calc R .
C51 C -0.2600(4) 0.7510(5) -0.4913(2) 0.025(2) Uani 1 d . .
C52 C -0.1864(5) 0.7833(5) -0.4775(3) 0.034(2) Uani 1 d . .
H52A H -0.1671(5) 0.8092(5) -0.4970(3) 0.041 Uiso 1 calc R .
C53 C -0.1418(5) 0.7768(6) -0.4345(3) 0.040(3) Uani 1 d . .
H53A H -0.0924(5) 0.7977(6) -0.4260(3) 0.048 Uiso 1 calc R .
C54 C -0.1695(5) 0.7399(6) -0.4040(3) 0.038(2) Uani 1 d . .
C55 C -0.2434(5) 0.7089(6) -0.4174(3) 0.043(3) Uani 1 d . .
H55A H -0.2640(5) 0.6850(6) -0.3975(3) 0.052 Uiso 1 calc R .
C56 C -0.2865(5) 0.7138(5) -0.4607(3) 0.033(2) Uani 1 d . .
H56A H -0.3350(5) 0.6913(5) -0.4694(3) 0.040 Uiso 1 calc R .
C57 C -0.0542(6) 0.7604(7) -0.3473(4) 0.064(4) Uani 1 d . .
H57A H -0.0334(6) 0.7501(7) -0.3170(4) 0.096 Uiso 1 calc R .
H57B H -0.0579(6) 0.8088(7) -0.3512(4) 0.096 Uiso 1 calc R .
H57C H -0.0196(6) 0.7419(7) -0.3635(4) 0.096 Uiso 1 calc R .
C58 C -0.2773(5) 0.7657(5) -0.6418(2) 0.032(2) Uani 1 d . .
C59 C -0.3025(5) 0.8116(6) -0.6761(3) 0.045(3) Uani 1 d . .
H59A H -0.3430(5) 0.8423(6) -0.6758(3) 0.054 Uiso 1 calc R .
C60 C -0.2670(7) 0.8114(8) -0.7108(3) 0.065(4) Uani 1 d . .
H60A H -0.2851(7) 0.8410(8) -0.7341(3) 0.078 Uiso 1 calc R .
C61 C -0.2045(6) 0.7672(7) -0.7107(3) 0.055(3) Uani 1 d . .
C62 C -0.1837(7) 0.7219(7) -0.6782(4) 0.056(3) Uani 1 d . .
H62A H -0.1447(7) 0.6900(7) -0.6791(4) 0.067 Uiso 1 calc R .
C63 C -0.2169(6) 0.7204(6) -0.6440(3) 0.046(3) Uani 1 d . .
H63A H -0.1993(6) 0.6889(6) -0.6218(3) 0.055 Uiso 1 calc R .
C64 C -0.1071(13) 0.7561(14) -0.7457(6) 0.191(15) Uani 1 d . .
H64A H -0.0981(13) 0.7641(14) -0.7739(6) 0.286 Uiso 1 calc R .
H64B H -0.0999(13) 0.7086(14) -0.7387(6) 0.286 Uiso 1 calc R .
H64C H -0.0701(13) 0.7824(14) -0.7243(6) 0.286 Uiso 1 calc R .
C65 C -0.4887(5) 0.6589(5) -0.5991(3) 0.037(2) Uani 1 d . .
H65A H -0.5078(5) 0.6147(5) -0.6047(3) 0.044 Uiso 1 calc R .
C66 C -0.4764(5) 0.6391(5) -0.5235(3) 0.034(2) Uani 1 d . .
C67 C -0.4578(6) 0.5717(5) -0.5224(3) 0.043(3) Uani 1 d . .
H67A H -0.4486(6) 0.5507(5) -0.5468(3) 0.051 Uiso 1 calc R .
C68 C -0.4528(7) 0.5341(7) -0.4843(4) 0.061(4) Uani 1 d . .
H68A H -0.4398(7) 0.4881(7) -0.4837(4) 0.074 Uiso 1 calc R .
C69 C -0.4665(6) 0.5633(6) -0.4481(3) 0.050(3) Uani 1 d . .
C70 C -0.4886(6) 0.6307(6) -0.4490(3) 0.047(3) Uani 1 d . .
H70A H -0.5001(6) 0.6505(6) -0.4248(3) 0.057 Uiso 1 calc R .
C71 C -0.4936(5) 0.6692(5) -0.4866(3) 0.036(2) Uani 1 d . .
H71A H -0.5083(5) 0.7149(5) -0.4873(3) 0.043 Uiso 1 calc R .
C72 C -0.4565(9) 0.5540(8) -0.3725(4) 0.084(5) Uani 1 d . .
H72A H -0.4516(9) 0.5199(8) -0.3504(4) 0.126 Uiso 1 calc R .
H72B H -0.5042(9) 0.5797(8) -0.3747(4) 0.126 Uiso 1 calc R .
H72C H -0.4115(9) 0.5840(8) -0.3650(4) 0.126 Uiso 1 calc R .
C73 C -0.4913(4) 0.6700(5) -0.6739(3) 0.034(2) Uani 1 d . .
C74 C -0.4924(7) 0.7157(6) -0.7077(3) 0.049(3) Uani 1 d . .
H74A H -0.4879(7) 0.7622(6) -0.7018(3) 0.059 Uiso 1 calc R .
C75 C -0.4999(7) 0.6936(8) -0.7490(3) 0.070(4) Uani 1 d . .
H75A H -0.5004(7) 0.7252(8) -0.7708(3) 0.084 Uiso 1 calc R .
C76 C -0.5067(7) 0.6246(6) -0.7593(3) 0.053(3) Uani 1 d . .
C77 C -0.5082(7) 0.5790(6) -0.7273(4) 0.058(3) Uani 1 d . .
H77A H -0.5149(7) 0.5329(6) -0.7337(4) 0.070 Uiso 1 calc R .
C78 C -0.4999(6) 0.6017(6) -0.6849(3) 0.049(3) Uani 1 d . .
H78A H -0.5001(6) 0.5699(6) -0.6633(3) 0.059 Uiso 1 calc R .
C79 C -0.5170(11) 0.5399(10) -0.8136(5) 0.108(6) Uani 1 d . .
H79A H -0.5207(11) 0.5350(10) -0.8441(5) 0.163 Uiso 1 calc R .
H79B H -0.5631(11) 0.5203(10) -0.8071(5) 0.163 Uiso 1 calc R .
H79C H -0.4703(11) 0.5170(10) -0.7971(5) 0.163 Uiso 1 calc R .
C80 C -0.5817(5) 0.8511(5) -0.5936(3) 0.029(2) Uani 1 d . .
H80A H -0.6295(5) 0.8744(5) -0.5973(3) 0.034 Uiso 1 calc R .
C81 C -0.5737(5) 0.8480(5) -0.5179(3) 0.027(2) Uani 1 d . .
C82 C -0.6532(5) 0.8536(5) -0.5203(3) 0.035(2) Uani 1 d . .
H82A H -0.6904(5) 0.8460(5) -0.5467(3) 0.042 Uiso 1 calc R .
C83 C -0.6784(5) 0.8707(5) -0.4837(3) 0.037(2) Uani 1 d . .
H83A H -0.7324(5) 0.8721(5) -0.4854(3) 0.045 Uiso 1 calc R .
C84 C -0.6254(6) 0.8852(6) -0.4455(3) 0.045(3) Uani 1 d . .
C85 C -0.5436(6) 0.8797(6) -0.4417(3) 0.047(3) Uani 1 d . .
H85A H -0.5066(6) 0.8882(6) -0.4154(3) 0.056 Uiso 1 calc R .
C86 C -0.5200(6) 0.8612(6) -0.4787(3) 0.041(3) Uani 1 d . .
H86A H -0.4661(6) 0.8577(6) -0.4770(3) 0.049 Uiso 1 calc R .
C87 C -0.7230(8) 0.8971(8) -0.4048(4) 0.077(4) Uani 1 d . .
H87A H -0.7268(8) 0.9115(8) -0.3766(4) 0.115 Uiso 1 calc R .
H87B H -0.7393(8) 0.8503(8) -0.4094(4) 0.115 Uiso 1 calc R .
H87C H -0.7567(8) 0.9250(8) -0.4268(4) 0.115 Uiso 1 calc R .
C88 C -0.5956(5) 0.8634(5) -0.6687(3) 0.031(2) Uani 1 d . .
C89 C -0.6775(5) 0.8560(6) -0.6838(3) 0.044(3) Uani 1 d . .
H89A H -0.7058(5) 0.8356(6) -0.6661(3) 0.052 Uiso 1 calc R .
C90 C -0.7170(6) 0.8783(7) -0.7244(3) 0.051(3) Uani 1 d . .
H90A H -0.7718(6) 0.8734(7) -0.7339(3) 0.061 Uiso 1 calc R .
C91 C -0.6755(6) 0.9080(7) -0.7512(3) 0.054(3) Uani 1 d . .
C92 C -0.5949(6) 0.9149(6) -0.7376(3) 0.046(3) Uani 1 d . .
H92A H -0.5666(6) 0.9338(6) -0.7559(3) 0.055 Uiso 1 calc R .
C93 C -0.5560(5) 0.8933(5) -0.6962(3) 0.034(2) Uani 1 d . .
H93A H -0.5014(5) 0.8993(5) -0.6867(3) 0.041 Uiso 1 calc R .
C94 C -0.7922(7) 0.9211(10) -0.8096(4) 0.102(7) Uani 1 d . .
H94A H -0.8087(7) 0.9398(10) -0.8384(4) 0.154 Uiso 1 calc R .
H94B H -0.8207(7) 0.9430(10) -0.7913(4) 0.154 Uiso 1 calc R .
H94C H -0.8032(7) 0.8731(10) -0.8107(4) 0.154 Uiso 1 calc R .
C95 C -0.2026(5) 0.7943(5) 0.0763(3) 0.036(2) Uani 1 d . .
C96 C -0.2559(5) 0.9904(5) 0.0665(3) 0.033(2) Uani 1 d . .
C97 C -0.2537(5) 0.8605(5) 0.0735(3) 0.038(2) Uani 1 d . .
C98 C -0.2066(5) 0.9240(5) 0.0683(3) 0.033(2) Uani 1 d . .
C99 C 0.0146(5) 0.7858(5) 0.0944(3) 0.041(2) Uani 1 d . .
H99A H 0.0494(5) 0.8226(5) 0.0996(3) 0.049 Uiso 1 calc R .
C107 C 0.0280(5) 0.7776(5) 0.1703(3) 0.038(2) Uani 1 d . .
C108 C 0.0691(6) 0.7330(6) 0.2029(3) 0.052(3) Uani 1 d . .
H10E H 0.0797(6) 0.6888(6) 0.1955(3) 0.062 Uiso 1 calc R .
C109 C 0.0939(6) 0.7538(6) 0.2454(4) 0.056(3) Uani 1 d . .
H10F H 0.1220(6) 0.7239(6) 0.2664(4) 0.067 Uiso 1 calc R .
C110 C 0.0773(6) 0.8195(6) 0.2572(3) 0.046(3) Uani 1 d . .
C111 C 0.0383(6) 0.8643(6) 0.2255(3) 0.049(3) Uani 1 d . .
H11B H 0.0290(6) 0.9089(6) 0.2327(3) 0.059 Uiso 1 calc R .
C112 C 0.0130(6) 0.8425(6) 0.1829(3) 0.048(3) Uani 1 d . .
H11C H -0.0151(6) 0.8726(6) 0.1619(3) 0.058 Uiso 1 calc R .
C113 C 0.0836(10) 0.9011(8) 0.3133(4) 0.083(4) Uani 1 d . .
H11D H 0.1032(10) 0.9061(8) 0.3442(4) 0.124 Uiso 1 calc R .
H11E H 0.0272(10) 0.9076(8) 0.3051(4) 0.124 Uiso 1 calc R .
H11F H 0.1082(10) 0.9343(8) 0.2989(4) 0.124 Uiso 1 calc R .
C114 C 0.0004(6) 0.5785(6) 0.0809(4) 0.055(3) Uani 1 d . .
H11G H 0.0359(6) 0.5428(6) 0.0820(4) 0.067 Uiso 1 calc R .
C115 C -0.0209(6) 0.5843(5) 0.0041(3) 0.042(3) Uani 1 d . .
C116 C -0.0151(9) 0.5168(6) -0.0042(4) 0.070(4) Uani 1 d . .
H11H H -0.0120(9) 0.4860(6) 0.0184(4) 0.084 Uiso 1 calc R .
C117 C -0.0136(11) 0.4918(8) -0.0452(5) 0.098(5) Uani 1 d . .
H11I H -0.0111(11) 0.4451(8) -0.0496(5) 0.118 Uiso 1 calc R .
C118 C -0.0159(7) 0.5350(6) -0.0780(4) 0.056(3) Uani 1 d . .
C119 C -0.0206(6) 0.6033(6) -0.0712(4) 0.050(3) Uani 1 d . .
H11J H -0.0224(6) 0.6339(6) -0.0938(4) 0.060 Uiso 1 calc R .
C120 C -0.0229(5) 0.6268(5) -0.0302(3) 0.043(3) Uani 1 d . .
H12D H -0.0259(5) 0.6735(5) -0.0260(3) 0.052 Uiso 1 calc R .
C121 C -0.0148(13) 0.5462(11) -0.1517(5) 0.126(8) Uani 1 d . .
H12E H -0.0160(13) 0.5188(11) -0.1769(5) 0.189 Uiso 1 calc R .
H12F H 0.0330(13) 0.5727(11) -0.1445(5) 0.189 Uiso 1 calc R .
H12G H -0.0599(13) 0.5760(11) -0.1578(5) 0.189 Uiso 1 calc R .
C129 C -0.2415(6) 0.6081(5) 0.0627(3) 0.039(2) Uani 1 d . .
H12L H -0.2902(6) 0.5859(5) 0.0570(3) 0.047 Uiso 1 calc R .
C130 C -0.2331(5) 0.5956(6) 0.1381(3) 0.039(2) Uani 1 d . .
C131 C -0.2779(6) 0.5376(5) 0.1358(3) 0.045(3) Uani 1 d . .
H13A H -0.2900(6) 0.5126(5) 0.1101(3) 0.054 Uiso 1 calc R .
C132 C -0.3059(7) 0.5151(6) 0.1703(3) 0.054(3) Uani 1 d . .
H13B H -0.3377(7) 0.4765(6) 0.1673(3) 0.065 Uiso 1 calc R .
C133 C -0.2859(6) 0.5508(7) 0.2099(4) 0.054(3) Uani 1 d . .
C134 C -0.2412(6) 0.6107(6) 0.2127(3) 0.048(3) Uani 1 d . .
H13C H -0.2301(6) 0.6368(6) 0.2380(3) 0.057 Uiso 1 calc R .
C135 C -0.2135(6) 0.6304(6) 0.1772(3) 0.047(3) Uani 1 d . .
H13D H -0.1806(6) 0.6684(6) 0.1798(3) 0.056 Uiso 1 calc R .
C136 C -0.2972(9) 0.5618(9) 0.2824(4) 0.090(5) Uani 1 d . .
H13E H -0.3209(9) 0.5387(9) 0.3025(4) 0.135 Uiso 1 calc R .
H13F H -0.3181(9) 0.6072(9) 0.2776(4) 0.135 Uiso 1 calc R .
H13G H -0.2407(9) 0.5638(9) 0.2941(4) 0.135 Uiso 1 calc R .
C137 C -0.2629(5) 0.6162(5) -0.0126(3) 0.035(2) Uani 1 d . .
C138 C -0.3386(5) 0.6428(5) -0.0258(3) 0.035(2) Uani 1 d . .
H13H H -0.3577(5) 0.6694(5) -0.0065(3) 0.042 Uiso 1 calc R .
C139 C -0.3866(6) 0.6312(6) -0.0669(3) 0.041(3) Uani 1 d . .
H13I H -0.4378(6) 0.6489(6) -0.0747(3) 0.049 Uiso 1 calc R .
C140 C -0.3582(6) 0.5931(5) -0.0965(3) 0.040(2) Uani 1 d . .
C141 C -0.2823(6) 0.5680(6) -0.0840(3) 0.051(3) Uani 1 d . .
H14B H -0.2630(6) 0.5421(6) -0.1035(3) 0.061 Uiso 1 calc R .
C142 C -0.2337(6) 0.5804(6) -0.0427(3) 0.045(3) Uani 1 d . .
H14C H -0.1816(6) 0.5647(6) -0.0353(3) 0.054 Uiso 1 calc R .
C143 C -0.3858(8) 0.5363(7) -0.1641(4) 0.071(4) Uani 1 d . .
H14D H -0.4262(8) 0.5336(7) -0.1910(4) 0.107 Uiso 1 calc R .
H14E H -0.3784(8) 0.4922(7) -0.1506(4) 0.107 Uiso 1 calc R .
H14F H -0.3369(8) 0.5510(7) -0.1698(4) 0.107 Uiso 1 calc R .
C144 C -0.4609(5) 1.0149(5) 0.0787(3) 0.033(2) Uani 1 d . .
H14G H -0.4971(5) 0.9834(5) 0.0842(3) 0.039 Uiso 1 calc R .
C145 C -0.4034(5) 1.0223(5) 0.1544(3) 0.033(2) Uani 1 d . .
C146 C -0.3856(6) 1.0674(5) 0.1886(3) 0.035(2) Uani 1 d . .
H14H H -0.3786(6) 1.1133(5) 0.1833(3) 0.042 Uiso 1 calc R .
C147 C -0.3781(6) 1.0457(5) 0.2301(3) 0.041(3) Uani 1 d . .
H14I H -0.3635(6) 1.0771(5) 0.2526(3) 0.049 Uiso 1 calc R .
C148 C -0.3911(6) 0.9811(6) 0.2397(3) 0.042(3) Uani 1 d . .
C149 C -0.4092(6) 0.9342(6) 0.2060(3) 0.050(3) Uani 1 d . .
H14J H -0.4181(6) 0.8888(6) 0.2118(3) 0.060 Uiso 1 calc R .
C150 C -0.4139(6) 0.9546(5) 0.1640(3) 0.039(2) Uani 1 d . .
H15B H -0.4243(6) 0.9225(5) 0.1418(3) 0.047 Uiso 1 calc R .
C151 C -0.3686(10) 1.0007(9) 0.3147(4) 0.094(6) Uani 1 d . .
H15C H -0.3671(10) 0.9772(9) 0.3414(4) 0.142 Uiso 1 calc R .
H15D H -0.4084(10) 1.0357(9) 0.3101(4) 0.142 Uiso 1 calc R .
H15E H -0.3177(10) 1.0209(9) 0.3164(4) 0.142 Uiso 1 calc R .
C152 C -0.5153(5) 0.9924(5) 0.0045(3) 0.032(2) Uani 1 d . .
C153 C -0.4902(6) 0.9687(6) -0.0310(3) 0.041(3) Uani 1 d . .
H15F H -0.4390(6) 0.9783(6) -0.0330(3) 0.049 Uiso 1 calc R .
C154 C -0.5398(6) 0.9312(6) -0.0630(3) 0.048(3) Uani 1 d . .
H15G H -0.5233(6) 0.9171(6) -0.0872(3) 0.058 Uiso 1 calc R .
C155 C -0.6156(6) 0.9145(5) -0.0590(3) 0.041(3) Uani 1 d . .
C156 C -0.6413(6) 0.9354(5) -0.0247(3) 0.039(2) Uani 1 d . .
H15H H -0.6916(6) 0.9234(5) -0.0224(3) 0.046 Uiso 1 calc R .
C157 C -0.5916(5) 0.9756(5) 0.0075(3) 0.037(2) Uani 1 d . .
H15I H -0.6095(5) 0.9910(5) 0.0310(3) 0.044 Uiso 1 calc R .
C158 C -0.7238(8) 0.8388(8) -0.0846(5) 0.080(4) Uani 1 d . .
H15J H -0.7482(8) 0.8113(8) -0.1093(5) 0.120 Uiso 1 calc R .
H15K H -0.7613(8) 0.8719(8) -0.0798(5) 0.120 Uiso 1 calc R .
H15L H -0.7072(8) 0.8104(8) -0.0593(5) 0.120 Uiso 1 calc R .
C159 C -0.4389(5) 1.2197(5) 0.0566(3) 0.030(2) Uani 1 d . .
H15M H -0.4683(5) 1.2598(5) 0.0540(3) 0.036 Uiso 1 calc R .
C160 C -0.4040(5) 1.2385(5) 0.1321(3) 0.036(2) Uani 1 d . .
C161 C -0.4772(6) 1.2683(6) 0.1331(3) 0.046(3) Uani 1 d . .
H16A H -0.5215(6) 1.2622(6) 0.1099(3) 0.055 Uiso 1 calc R .
C162 C -0.4827(6) 1.3069(7) 0.1688(4) 0.065(4) Uani 1 d . .
H16B H -0.5310(6) 1.3267(7) 0.1690(4) 0.078 Uiso 1 calc R .
C163 C -0.4197(7) 1.3162(7) 0.2032(4) 0.062(3) Uani 1 d . .
C164 C -0.3486(6) 1.2861(6) 0.2031(3) 0.050(3) Uani 1 d . .
H16C H -0.3051(6) 1.2918(6) 0.2268(3) 0.060 Uiso 1 calc R .
C165 C -0.3410(5) 1.2470(5) 0.1676(3) 0.036(2) Uani 1 d . .
H16D H -0.2926(5) 1.2265(5) 0.1682(3) 0.043 Uiso 1 calc R .
C166 C -0.3668(8) 1.3696(9) 0.2722(5) 0.095(6) Uani 1 d . .
H16E H -0.3834(8) 1.3976(9) 0.2930(5) 0.142 Uiso 1 calc R .
H16F H -0.3264(8) 1.3928(9) 0.2622(5) 0.142 Uiso 1 calc R .
H16G H -0.3460(8) 1.3274(9) 0.2857(5) 0.142 Uiso 1 calc R .
C167 C -0.4809(5) 1.2107(5) -0.0192(3) 0.032(2) Uani 1 d . .
C168 C -0.4733(6) 1.2766(5) -0.0304(3) 0.045(3) Uani 1 d . .
H16H H -0.4436(6) 1.3062(5) -0.0096(3) 0.054 Uiso 1 calc R .
C169 C -0.5076(7) 1.3011(6) -0.0709(3) 0.059(3) Uani 1 d . .
H16I H -0.5012(7) 1.3466(6) -0.0774(3) 0.070 Uiso 1 calc R .
C170 C -0.5525(6) 1.2578(7) -0.1027(3) 0.052(3) Uani 1 d . .
C171 C -0.5642(5) 1.1920(6) -0.0916(3) 0.042(3) Uani 1 d . .
H17B H -0.5967(5) 1.1631(6) -0.1117(3) 0.050 Uiso 1 calc R .
C172 C -0.5278(5) 1.1686(5) -0.0507(3) 0.036(2) Uani 1 d . .
H17C H -0.5347(5) 1.1233(5) -0.0438(3) 0.043 Uiso 1 calc R .
C173 C -0.6372(10) 1.2489(9) -0.1736(4) 0.113(7) Uani 1 d . .
H17D H -0.6537(10) 1.2755(9) -0.1997(4) 0.170 Uiso 1 calc R .
H17E H -0.6827(10) 1.2378(9) -0.1631(4) 0.170 Uiso 1 calc R .
H17F H -0.6125(10) 1.2076(9) -0.1798(4) 0.170 Uiso 1 calc R .
C174 C -0.2155(5) 1.1706(6) 0.0464(3) 0.039(2) Uani 1 d . .
H17G H -0.1699(5) 1.1894(6) 0.0411(3) 0.046 Uiso 1 calc R .
C175 C -0.1576(5) 1.1877(5) 0.1207(3) 0.030(2) Uani 1 d . .
C176 C -0.1486(6) 1.1601(5) 0.1621(3) 0.044(3) Uani 1 d . .
H17H H -0.1837(6) 1.1267(5) 0.1664(3) 0.052 Uiso 1 calc R .
C177 C -0.0892(6) 1.1812(7) 0.1966(3) 0.062(3) Uani 1 d . .
H17I H -0.0856(6) 1.1631(7) 0.2240(3) 0.075 Uiso 1 calc R .
C178 C -0.0340(6) 1.2296(8) 0.1912(4) 0.068(4) Uani 1 d . .
C179 C -0.0437(7) 1.2558(8) 0.1508(4) 0.075(4) Uani 1 d . .
H17J H -0.0082(7) 1.2886(8) 0.1463(4) 0.090 Uiso 1 calc R .
C180 C -0.1052(6) 1.2350(7) 0.1160(4) 0.055(3) Uani 1 d . .
H18B H -0.1100(6) 1.2545(7) 0.0887(4) 0.066 Uiso 1 calc R .
C181 C 0.0737(11) 1.3032(13) 0.2239(6) 0.153(9) Uani 1 d . .
H18C H 0.1107(11) 1.3113(13) 0.2515(6) 0.229 Uiso 1 calc R .
H18D H 0.0426(11) 1.3435(13) 0.2149(6) 0.229 Uiso 1 calc R .
H18E H 0.1022(11) 1.2921(13) 0.2027(6) 0.229 Uiso 1 calc R .
C182 C -0.2601(5) 1.1520(5) -0.0300(3) 0.031(2) Uani 1 d . .
C183 C -0.3263(5) 1.1507(7) -0.0651(3) 0.052(3) Uani 1 d . .
H18F H -0.3765(5) 1.1472(7) -0.0601(3) 0.062 Uiso 1 calc R .
C184 C -0.3193(6) 1.1544(7) -0.1078(3) 0.061(4) Uani 1 d . .
H18G H -0.3639(6) 1.1518(7) -0.1312(3) 0.074 Uiso 1 calc R .
C185 C -0.2442(6) 1.1619(7) -0.1145(3) 0.053(3) Uani 1 d . .
C186 C -0.1796(6) 1.1615(6) -0.0804(3) 0.051(3) Uani 1 d . .
H18H H -0.1293(6) 1.1649(6) -0.0852(3) 0.061 Uiso 1 calc R .
C187 C -0.1873(6) 1.1559(6) -0.0383(3) 0.049(3) Uani 1 d . .
H18I H -0.1420(6) 1.1550(6) -0.0152(3) 0.058 Uiso 1 calc R .
C188 C -0.2920(9) 1.1644(14) -0.1917(4) 0.150(11) Uani 1 d . .
H18J H -0.2722(9) 1.1690(14) -0.2171(4) 0.224 Uiso 1 calc R .
H18K H -0.3288(9) 1.2005(14) -0.1911(4) 0.224 Uiso 1 calc R .
H18L H -0.3184(9) 1.1213(14) -0.1926(4) 0.224 Uiso 1 calc R .
C189 C -0.3367(13) 0.9785(12) 0.5796(7) 0.156(11) Uani 1 d . .
H18M H -0.2900(13) 1.0054(12) 0.5797(7) 0.187 Uiso 1 calc R .
H18N H -0.3745(13) 0.9844(12) 0.5515(7) 0.187 Uiso 1 calc R .
C190 C -0.2478(9) 0.5128(9) -0.4251(5) 0.094(5) Uani 1 d . .
H19D H -0.2459(9) 0.5574(9) -0.4379(5) 0.113 Uiso 1 calc R .
H19E H -0.2972(9) 0.4912(9) -0.4403(5) 0.113 Uiso 1 calc R .
C191 C 0.2629(13) 0.4575(16) 0.0697(6) 0.173(12) Uani 1 d . .
H19F H 0.2412(13) 0.4233(16) 0.0479(6) 0.208 Uiso 1 calc R .
H19G H 0.2639(13) 0.5006(16) 0.0548(6) 0.208 Uiso 1 calc R .
C192 C -0.3136(19) 1.3230(15) -0.1108(14) 0.314(25) Uani 1 d . .
H19H H -0.2699(19) 1.3128(15) -0.1234(14) 0.376 Uiso 1 calc R .
H19N H -0.3203(19) 1.2839(15) -0.0934(14) 0.376 Uiso 1 calc R .
C193 C -0.1038(10) 0.9898(16) -0.4165(12) 0.240(27) Uani 1 d . .
H19I H -0.3988(164) 1.1427(161) -0.4208(88) 0.288 Uiso 1 d . .
H19O H -0.2967(172) 0.9754(170) -0.5044(95) 0.288 Uiso 1 d . .
C194 C -0.3902(24) 0.8667(22) -0.2581(7) 0.285(22) Uani 1 d . .
H19J H -0.3648(24) 0.8242(22) -0.2624(7) 0.342 Uiso 1 calc R .
H19K H -0.4405(24) 0.8555(22) -0.2521(7) 0.342 Uiso 1 calc R .
C195 C -0.1819(11) 0.6553(16) -0.2784(11) 0.219(15) Uani 1 d . .
H19L H -0.1441(11) 0.6780(16) -0.2549(11) 0.262 Uiso 1 calc R .
H19M H -0.1581(11) 0.6490(16) -0.3025(11) 0.262 Uiso 1 calc R .
C196 C -0.2044(8) 0.6697(9) -0.1625(5) 0.085(4) Uiso 1 d . .
C197 C -0.1920(16) 0.7310(16) -0.1258(9) 0.167(10) Uiso 1 d . .
C198 C -0.2664(14) 0.7709(14) -0.1213(8) 0.149(8) Uiso 1 d . .
C199 C -0.2626(16) 0.7735(16) -0.0786(9) 0.174(10) Uiso 1 d . .
C200 C -0.0159(11) 1.1005(11) -0.3464(6) 0.106(5) Uiso 1 d . .
C201 C -0.0022(10) 1.1778(11) -0.3740(5) 0.105(5) Uiso 1 d . .
C202 C 0.0540(17) 1.0816(16) -0.3084(9) 0.173(10) Uiso 1 d . .
C203 C 0.0104(20) 1.1142(20) -0.2946(11) 0.096(9) Uiso 0.50 d P .
C204 C -0.0355(12) 1.1649(13) -0.3385(7) 0.050 Uiso 0.50 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N3 92.6(2) . . y
Mo2 Mo1 N1 92.7(2) . . y
N3 Mo1 N1 95.2(3) . . y
Mo2 Mo1 N5 92.1(2) . . y
N3 Mo1 N5 93.9(3) . . y
N1 Mo1 N5 169.5(3) . . y
Mo2 Mo1 O1 91.89(15) . . y
N3 Mo1 O1 175.5(2) . . y
N1 Mo1 O1 84.0(3) . . y
N5 Mo1 O1 86.5(2) . . y
Mo1 Mo2 N6 93.2(2) . . y
Mo1 Mo2 N4 93.4(2) . . y
N6 Mo2 N4 93.4(3) . . y
Mo1 Mo2 O2 91.76(14) . . y
N6 Mo2 O2 85.6(3) . . y
N4 Mo2 O2 174.8(2) . . y
Mo1 Mo2 N2 92.5(2) . . y
N6 Mo2 N2 168.7(3) . . y
N4 Mo2 N2 96.0(3) . . y
O2 Mo2 N2 84.5(2) . . y
Mo4 Mo3 N9 92.0(2) . . y
Mo4 Mo3 N7 92.8(2) . . y
N9 Mo3 N7 93.9(3) . . y
Mo4 Mo3 N11 92.8(2) . . y
N9 Mo3 N11 94.7(3) . . y
N7 Mo3 N11 169.6(3) . . y
Mo4 Mo3 O3 92.39(14) . . y
N9 Mo3 O3 175.2(2) . . y
N7 Mo3 O3 84.0(2) . . y
N11 Mo3 O3 87.1(2) . . y
Mo3 Mo4 N10 93.8(2) . . y
Mo3 Mo4 N12 93.1(2) . . y
N10 Mo4 N12 94.0(3) . . y
Mo3 Mo4 N8 92.7(2) . . y
N10 Mo4 N8 92.6(3) . . y
N12 Mo4 N8 170.9(3) . . y
Mo3 Mo4 O4 91.22(14) . . y
N10 Mo4 O4 174.8(2) . . y
N12 Mo4 O4 87.0(2) . . y
N8 Mo4 O4 85.8(3) . . y
Mo6 Mo5 N16 92.6(2) . . y
Mo6 Mo5 N14 92.8(2) . . y
N16 Mo5 N14 92.1(3) . . y
Mo6 Mo5 N17 92.8(2) . . y
N16 Mo5 N17 94.9(3) . . y
N14 Mo5 N17 170.8(3) . . y
Mo6 Mo5 O17 91.6(2) . . y
N16 Mo5 O17 175.6(3) . . y
N14 Mo5 O17 86.4(3) . . y
N17 Mo5 O17 86.2(3) . . y
Mo5 Mo6 N15 93.6(2) . . y
Mo5 Mo6 N18 93.0(2) . . y
N15 Mo6 N18 94.1(3) . . y
Mo5 Mo6 N13 92.4(2) . . y
N15 Mo6 N13 92.4(3) . . y
N18 Mo6 N13 171.2(3) . . y
Mo5 Mo6 O18 92.4(2) . . y
N15 Mo6 O18 174.0(3) . . y
N18 Mo6 O18 86.2(3) . . y
N13 Mo6 O18 86.7(3) . . y
Mo8 Mo7 N19 93.2(2) . . y
Mo8 Mo7 N21 92.8(2) . . y
N19 Mo7 N21 93.0(3) . . y
Mo8 Mo7 N23 92.4(2) . . y
N19 Mo7 N23 169.7(3) . . y
N21 Mo7 N23 95.2(3) . . y
Mo8 Mo7 O19 91.07(15) . . y
N19 Mo7 O19 85.7(3) . . y
N21 Mo7 O19 176.0(2) . . y
N23 Mo7 O19 85.7(3) . . y
Mo7 Mo8 N22 92.6(2) . . y
Mo7 Mo8 N20 92.4(2) . . y
N22 Mo8 N20 94.4(3) . . y
Mo7 Mo8 N24 93.0(2) . . y
N22 Mo8 N24 93.1(3) . . y
N20 Mo8 N24 170.4(3) . . y
Mo7 Mo8 O20 92.08(15) . . y
N22 Mo8 O20 175.2(2) . . y
N20 Mo8 O20 86.5(3) . . y
N24 Mo8 O20 85.5(3) . . y
C1 O1 Mo1 114.3(5) . . y
C1 O2 Mo2 115.7(5) . . y
C2 O3 Mo3 114.0(5) . . y
C2 O4 Mo4 115.0(5) . . y
C9 O5 C12 116.8(8) . . n
C19 O6 C16 118.4(10) . . n
C24 O7 C27 116.4(9) . . n
C31 O8 C34 116.1(11) . . n
C39 O9 C42 116.1(8) . . n
C46 O10 C49 117.2(10) . . n
C54 O11 C57 117.7(8) . . n
C64 O12 C61 123.6(16) . . n
C69 O13 C72 117.8(11) . . n
C76 O14 C79 115.7(11) . . n
C84 O15 C87 119.6(10) . . n
C91 O16 C94 117.6(9) . . n
C95 O17 Mo5 114.2(6) . . y
C95 O18 Mo6 114.7(6) . . y
C96 O19 Mo7 115.2(5) . . y
C96 O20 Mo8 114.2(6) . . y
C110 O22 C113 115.4(9) . . n
C121 O23 C118 118.3(12) . . n
C133 O25 C136 118.9(10) . . n
C140 O26 C143 117.3(8) . . n
C148 O27 C151 116.8(9) . . n
C158 O28 C155 116.7(9) . . n
C163 O29 C166 117.4(10) . . n
C170 O30 C173 119.1(10) . . n
C178 O31 C181 117.1(13) . . n
C185 O32 C188 119.3(9) . . n
C5 N1 C6 117.7(7) . . y
C5 N1 Mo1 117.8(6) . . y
C6 N1 Mo1 122.1(5) . . y
C5 N2 C13 119.1(7) . . y
C5 N2 Mo2 116.2(6) . . y
C13 N2 Mo2 123.8(6) . . y
C20 N3 C21 116.9(7) . . y
C20 N3 Mo1 117.4(6) . . y
C21 N3 Mo1 125.5(5) . . y
C20 N4 C28 116.7(8) . . y
C20 N4 Mo2 115.6(6) . . y
C28 N4 Mo2 127.7(6) . . y
C35 N5 C36 118.9(7) . . y
C35 N5 Mo1 117.8(5) . . y
C36 N5 Mo1 122.9(5) . . y
C35 N6 C43 118.0(7) . . y
C35 N6 Mo2 116.7(5) . . y
C43 N6 Mo2 123.7(5) . . y
C50 N7 C51 119.4(7) . . y
C50 N7 Mo3 117.6(5) . . y
C51 N7 Mo3 120.8(5) . . y
C50 N8 C58 118.3(7) . . y
C50 N8 Mo4 117.3(6) . . y
C58 N8 Mo4 124.4(5) . . y
C65 N9 C66 119.4(8) . . y
C65 N9 Mo3 117.5(6) . . y
C66 N9 Mo3 122.8(6) . . y
C65 N10 C73 120.8(8) . . y
C65 N10 Mo4 116.3(6) . . y
C73 N10 Mo4 122.9(6) . . y
C80 N11 C81 118.6(7) . . y
C80 N11 Mo3 116.1(5) . . y
C81 N11 Mo3 124.3(5) . . y
C80 N12 C88 119.3(7) . . y
C80 N12 Mo4 116.6(5) . . y
C88 N12 Mo4 123.7(5) . . y
C99 N13 C10B 124.2(14) . . y
C99 N13 C10A 111.7(11) . . y
C99 N13 Mo6 117.7(7) . . y
C10B N13 Mo6 117.0(14) . . y
C10A N13 Mo6 130.5(10) . . y
C99 N14 C107 118.4(8) . . y
C99 N14 Mo5 117.6(6) . . y
C107 N14 Mo5 121.5(6) . . y
C114 N15 C115 118.7(9) . . y
C114 N15 Mo6 116.6(7) . . y
C115 N15 Mo6 123.8(6) . . y
C114 N16 C10D 105.5(16) . . y
C114 N16 C10C 120.9(11) . . y
C114 N16 Mo5 118.5(7) . . y
C10D N16 Mo5 134.8(15) . . y
C10C N16 Mo5 120.7(11) . . y
C129 N17 C130 120.5(8) . . y
C129 N17 Mo5 115.4(7) . . y
C130 N17 Mo5 123.9(6) . . y
C129 N18 C137 116.4(8) . . y
C129 N18 Mo6 116.2(6) . . y
C137 N18 Mo6 125.8(6) . . y
C144 N19 C145 119.0(8) . . y
C144 N19 Mo7 116.8(6) . . y
C145 N19 Mo7 122.3(5) . . y
C144 N20 C152 116.2(8) . . y
C144 N20 Mo8 117.5(6) . . y
C152 N20 Mo8 126.0(5) . . y
C159 N21 C160 118.0(8) . . y
C159 N21 Mo7 115.1(6) . . y
C160 N21 Mo7 126.8(6) . . y
C159 N22 C167 118.2(8) . . y
C159 N22 Mo8 118.0(5) . . y
C167 N22 Mo8 122.9(6) . . y
C174 N23 C175 118.2(7) . . y
C174 N23 Mo7 116.4(6) . . y
C175 N23 Mo7 124.9(5) . . y
C174 N24 C182 118.0(7) . . y
C174 N24 Mo8 117.0(6) . . y
C182 N24 Mo8 123.8(5) . . y
C15A C10A C11A 119.5(16) . . n
C15A C10A N13 128.6(17) . . n
C11A C10A N13 111.8(17) . . n
C12A C11A C10A 117.3(20) . . n
C13A C12A C11A 122.1(20) . . n
C12A C13A C14A 121.3(17) . . n
C12A C13A O21A 114.4(18) . . n
C14A C13A O21A 124.2(19) . . n
C13A C14A C15A 117.3(23) . . n
C10A C15A C14A 121.8(23) . . n
C16A O21A C13A 113.4(20) . . n
C15B C10B C11B 120.4(19) . . n
C15B C10B N13 116.4(21) . . n
C11B C10B N13 123.2(21) . . n
C12B C11B C10B 116.9(24) . . n
C13B C12B C11B 121.4(24) . . n
C12B C13B C14B 123.3(20) . . n
C12B C13B O21B 116.3(22) . . n
C14B C13B O21B 120.2(24) . . n
C15B C14B C13B 115.1(25) . . n
C10B C15B C14B 122.7(26) . . n
C16B O21B C13B 113.3(28) . . n
C15C C10C C11C 121.8(24) . . n
C15C C10C N16 123.4(18) . . n
C11C C10C N16 114.8(22) . . n
C10C C11C C12C 119.1(21) . . n
C13C C12C C11C 118.0(19) . . n
C14C C13C O24A 117.0(21) . . n
C14C C13C C12C 118.3(21) . . n
O24A C13C C12C 124.2(21) . . n
C13C C14C C15C 124.1(25) . . n
C10C C15C C14C 118.4(26) . . n
C13C O24A C16C 114.9(28) . . n
N16 C10D C11D 135.2(30) . . n
N16 C10D C15D 109.9(26) . . n
C11D C10D C15D 114.8(28) . . n
C12D C11D C10D 121.5(35) . . n
C13D C12D C11D 121.4(36) . . n
C12D C13D C14D 124.7(40) . . n
C12D C13D O24B 124.3(35) . . n
C14D C13D O24B 110.3(45) . . n
C13D C14D C15D 117.6(41) . . n
C14D C15D C10D 119.5(34) . . n
C16D O24B C13D 125.5(45) . . n
O2 C1 O1 126.3(8) . . y
O2 C1 C3 116.2(7) . . y
O1 C1 C3 117.3(7) . . y
O3 C2 O4 127.0(8) . . y
O3 C2 C4 117.9(7) . . y
O4 C2 C4 115.1(7) . . y
F2 C3 F1 108.2(8) . . y
F2 C3 C1 108.7(7) . . y
F1 C3 C1 111.3(7) . . y
F2 C3 C4 107.9(7) . . y
F1 C3 C4 106.7(7) . . y
C1 C3 C4 113.8(8) . . y
F3 C4 F4 105.6(8) . . y
F3 C4 C2 112.4(7) . . y
F4 C4 C2 110.7(7) . . y
F3 C4 C3 108.1(7) . . y
F4 C4 C3 106.7(7) . . y
C2 C4 C3 112.9(8) . . y
N1 C5 N2 120.1(8) . . y
C11 C6 C7 118.3(8) . . n
C11 C6 N1 122.8(7) . . n
C7 C6 N1 118.9(8) . . n
C8 C7 C6 120.7(9) . . n
C7 C8 C9 121.0(9) . . n
C1O C9 O5 126.4(9) . . n
C1O C9 C8 118.3(8) . . n
O5 C9 C8 115.3(8) . . n
C9 C1O C11 121.5(8) . . n
C6 C11 C1O 120.1(8) . . n
C18 C13 C14 115.9(8) . . n
C18 C13 N2 124.9(8) . . n
C14 C13 N2 119.1(8) . . n
C13 C14 C15 123.3(10) . . n
C16 C15 C14 119.7(11) . . n
C17 C16 C15 118.2(9) . . n
C17 C16 O6 116.6(9) . . n
C15 C16 O6 125.1(10) . . n
C16 C17 C18 120.3(10) . . n
C13 C18 C17 122.1(10) . . n
N3 C20 N4 120.9(8) . . y
C26 C21 C22 117.8(8) . . n
C26 C21 N3 120.1(8) . . n
C22 C21 N3 121.9(8) . . n
C23 C22 C21 120.1(10) . . n
C24 C23 C22 122.1(11) . . n
C23 C24 C25 118.5(9) . . n
C23 C24 O7 116.3(10) . . n
C25 C24 O7 124.9(9) . . n
C24 C25 C26 120.5(9) . . n
C21 C26 C25 120.8(9) . . n
C33 C28 C29 115.8(9) . . n
C33 C28 N4 121.6(9) . . n
C29 C28 N4 122.6(8) . . n
C30 C29 C28 121.9(10) . . n
C29 C30 C31 121.3(12) . . n
O8 C31 C32 125.0(11) . . n
O8 C31 C30 115.7(11) . . n
C32 C31 C30 119.3(10) . . n
C31 C32 C33 117.9(10) . . n
C28 C33 C32 123.7(11) . . n
N5 C35 N6 119.8(8) . . y
C41 C36 C37 116.8(8) . . n
C41 C36 N5 120.3(7) . . n
C37 C36 N5 122.9(8) . . n
C36 C37 C38 121.5(8) . . n
C39 C38 C37 120.3(8) . . n
O9 C39 C40 116.0(8) . . n
O9 C39 C38 124.9(8) . . n
C40 C39 C38 118.9(8) . . n
C39 C40 C41 120.6(9) . . n
C40 C41 C36 121.7(9) . . n
C48 C43 C44 118.0(9) . . n
C48 C43 N6 124.0(8) . . n
C44 C43 N6 117.9(8) . . n
C43 C44 C45 121.3(10) . . n
C46 C45 C44 121.4(10) . . n
C45 C46 O10 125.8(10) . . n
C45 C46 C47 117.2(9) . . n
O10 C46 C47 117.0(9) . . n
C48 C47 C46 121.4(9) . . n
C43 C48 C47 120.4(10) . . n
N7 C50 N8 119.4(7) . . y
C56 C51 C52 117.4(7) . . n
C56 C51 N7 119.6(7) . . n
C52 C51 N7 123.0(8) . . n
C53 C52 C51 120.4(9) . . n
C52 C53 C54 121.6(8) . . n
O11 C54 C55 115.6(9) . . n
O11 C54 C53 126.0(8) . . n
C55 C54 C53 118.3(8) . . n
C54 C55 C56 119.7(9) . . n
C51 C56 C55 122.5(8) . . n
C63 C58 C59 117.7(8) . . n
C63 C58 N8 124.9(9) . . n
C59 C58 N8 117.4(8) . . n
C58 C59 C60 120.0(11) . . n
C61 C60 C59 120.3(11) . . n
C62 C61 O12 126.8(13) . . n
C62 C61 C60 118.2(9) . . n
O12 C61 C60 115.0(12) . . n
C61 C62 C63 123.1(12) . . n
C62 C63 C58 120.6(11) . . n
N10 C65 N9 120.4(8) . . y
C67 C66 C71 119.0(9) . . n
C67 C66 N9 123.6(9) . . n
C71 C66 N9 117.1(9) . . n
C66 C67 C68 119.8(11) . . n
C69 C68 C67 121.5(12) . . n
C68 C69 O13 117.0(11) . . n
C68 C69 C70 119.8(10) . . n
O13 C69 C70 123.2(11) . . n
C69 C70 C71 119.6(10) . . n
C70 C71 C66 120.2(10) . . n
C78 C73 C74 116.7(9) . . n
C78 C73 N10 125.6(9) . . n
C74 C73 N10 117.6(9) . . n
C75 C74 C73 121.1(11) . . n
C74 C75 C76 121.4(11) . . n
C77 C76 O14 126.8(11) . . n
C77 C76 C75 118.7(10) . . n
O14 C76 C75 114.5(11) . . n
C76 C77 C78 119.8(11) . . n
C73 C78 C77 122.2(11) . . n
N12 C80 N11 121.1(8) . . y
C82 C81 C86 118.6(8) . . n
C82 C81 N11 123.2(8) . . n
C86 C81 N11 118.2(7) . . n
C81 C82 C83 120.2(9) . . n
C84 C83 C82 121.0(9) . . n
C83 C84 O15 125.0(9) . . n
C83 C84 C85 120.3(9) . . n
O15 C84 C85 114.7(9) . . n
C86 C85 C84 117.5(9) . . n
C86 C85 C84 117.5(9) . . n
C81 C86 C85 122.3(9) . . n
C93 C88 C89 117.5(8) . . n
C93 C88 N12 120.0(8) . . n
C89 C88 N12 122.5(9) . . n
C90 C89 C88 121.1(9) . . n
C89 C90 C91 120.0(9) . . n
C92 C91 O16 115.4(9) . . n
C92 C91 C90 120.3(9) . . n
O16 C91 C90 124.3(9) . . n
C91 C92 C93 119.0(9) . . n
C92 C93 C88 122.2(8) . . n
O17 C95 O18 127.0(9) . . n
O17 C95 C97 118.6(8) . . n
O18 C95 C97 114.4(8) . . n
O19 C96 O20 127.4(9) . . n
O19 C96 C98 117.7(7) . . n
O20 C96 C98 114.9(8) . . n
F6 C97 F5 107.9(8) . . y
F6 C97 C98 109.8(8) . . y
F5 C97 C98 108.1(8) . . y
F6 C97 C95 109.8(8) . . y
F5 C97 C95 109.2(8) . . y
C98 C97 C95 111.9(7) . . y
F7 C98 F8 107.3(7) . . y
F7 C98 C97 108.5(7) . . y
F8 C98 C97 109.1(8) . . y
F7 C98 C96 110.0(7) . . y
F8 C98 C96 109.3(7) . . y
C97 C98 C96 112.5(7) . . y
N13 C99 N14 118.5(9) . . y
C112 C107 C108 117.4(9) . . n
C112 C107 N14 123.7(9) . . n
C108 C107 N14 118.6(9) . . n
C109 C108 C107 120.9(11) . . n
C108 C109 C110 120.4(10) . . n
O22 C110 C111 125.5(11) . . n
O22 C110 C109 115.1(10) . . n
C111 C110 C109 119.4(10) . . n
C112 C111 C110 119.5(11) . . n
C107 C112 C111 122.3(10) . . n
N16 C114 N15 118.7(10) . . y
C116 C115 C120 115.4(10) . . n
C116 C115 N15 125.2(10) . . n
C120 C115 N15 119.1(9) . . n
C115 C116 C117 122.8(12) . . n
C118 C117 C116 120.0(13) . . n
C117 C118 C119 119.4(11) . . n
C117 C118 O23 115.4(12) . . n
C119 C118 O23 125.1(11) . . n
C118 C119 C120 119.4(11) . . n
C115 C120 C119 123.0(10) . . n
N17 C129 N18 121.9(9) . . y
C131 C130 C135 117.7(9) . . n
C131 C130 N17 123.5(9) . . n
C135 C130 N17 118.7(9) . . n
C130 C131 C132 122.4(10) . . n
C131 C132 C133 119.7(10) . . n
O25 C133 C132 117.6(10) . . n
O25 C133 C134 123.5(10) . . n
C132 C133 C134 118.9(10) . . n
C135 C134 C133 118.9(9) . . n
C130 C135 C134 122.3(10) . . n
C142 C137 C138 118.3(8) . . n
C142 C137 N18 119.3(8) . . n
C138 C137 N18 122.3(8) . . n
C139 C138 C137 121.8(9) . . n
C138 C139 C140 119.8(9) . . n
O26 C140 C141 124.6(9) . . n
O26 C140 C139 116.8(8) . . n
C141 C140 C139 118.7(9) . . n
C140 C141 C142 121.4(10) . . n
C137 C142 C141 119.9(9) . . n
N19 C144 N20 119.8(8) . . y
C146 C145 C150 117.3(8) . . n
C146 C145 N19 119.7(9) . . n
C150 C145 N19 122.9(8) . . n
C147 C146 C145 120.8(9) . . n
C148 C147 C146 122.6(9) . . n
C147 C148 O27 126.4(9) . . n
C147 C148 C149 118.1(9) . . n
O27 C148 C149 115.6(10) . . n
C150 C149 C148 120.2(10) . . n
C149 C150 C145 120.9(9) . . n
C153 C152 C157 118.5(8) . . n
C153 C152 N20 118.4(8) . . n
C157 C152 N20 122.9(8) . . n
C154 C153 C152 120.9(10) . . n
C153 C154 C155 119.4(9) . . n
C156 C155 O28 124.9(10) . . n
C156 C155 C154 121.3(9) . . n
O28 C155 C154 113.8(9) . . n
C155 C156 C157 119.6(9) . . n
C152 C157 C156 120.3(9) . . n
N22 C159 N21 121.4(8) . . y
C165 C160 C161 118.1(9) . . n
C165 C160 N21 121.0(8) . . n
C161 C160 N21 120.9(8) . . n
C162 C161 C160 119.8(9) . . n
C163 C162 C161 121.7(11) . . n
C162 C163 C164 119.1(10) . . n
C162 C163 O29 116.0(11) . . n
C164 C163 O29 124.8(10) . . n
C163 C164 C165 120.7(9) . . n
C160 C165 C164 120.6(9) . . n
C168 C167 C172 117.1(8) . . n
C168 C167 N22 123.1(8) . . n
C172 C167 N22 119.8(9) . . n
C167 C168 C169 122.4(9) . . n
C168 C169 C170 120.0(11) . . n
O30 C170 C171 125.3(10) . . n
O30 C170 C169 115.9(11) . . n
C171 C170 C169 118.7(9) . . n
C170 C171 C172 119.9(9) . . n
C171 C172 C167 121.9(10) . . n
N23 C174 N24 120.7(8) . . y
C180 C175 C176 117.5(9) . . n
C180 C175 N23 123.9(8) . . n
C176 C175 N23 118.7(8) . . n
C177 C176 C175 121.3(11) . . n
C176 C177 C178 120.9(11) . . n
C179 C178 O31 126.5(13) . . n
C179 C178 C177 117.0(10) . . n
O31 C178 C177 116.4(12) . . n
C178 C179 C180 121.9(13) . . n
C175 C180 C179 121.4(11) . . n
C187 C182 C183 118.0(8) . . n
C187 C182 N24 124.5(8) . . n
C183 C182 N24 117.5(7) . . n
C182 C183 C184 121.4(9) . . n
C185 C184 C183 118.4(9) . . n
C186 C185 O32 115.4(9) . . n
C186 C185 C184 120.3(9) . . n
O32 C185 C184 124.2(10) . . n
C185 C186 C187 120.6(9) . . n
C182 C187 C186 121.2(9) . . n
Cl1 C189 Cl2 110.2(9) . . n
Cl3 C190 Cl4 112.0(9) . . n
Cl6 C191 Cl5 111.2(11) . . n
Cl7 C192 Cl8 119.0(21) . . n
Cl10 C193 Cl9B 147.1(39) . . n
Cl10 C193 Cl9A 108.2(33) . . n
Cl11 C194 Cl12 113.8(24) . . n
Cl13 C195 Cl14 104.4(11) . . n
C198 C197 C196 118.1(21) . . n
C199 C198 C197 106.7(24) . . n
C204 C200 C202 105.6(19) . . n
C204 C200 C203 70.9(18) . . n
C202 C200 C203 43.4(15) . . n
C204 C200 C201 51.2(13) . . n
C202 C200 C201 114.4(17) . . n
C203 C200 C201 108.6(18) . . n
C204 C201 C200 47.8(12) . . n
C203 C202 C200 72.5(24) . . n
C202 C203 C200 64.2(23) . . n
C202 C203 C204 102.9(28) . . n
C200 C203 C204 47.4(13) . . n
C200 C204 C201 81.0(16) . . n
C200 C204 C203 61.7(17) . . n
C201 C204 C203 123.1(20) . . n
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 Mo2 2.0865(11) . y
Mo1 N3 2.113(7) . y
Mo1 N1 2.126(7) . y
Mo1 N5 2.146(7) . y
Mo1 O1 2.175(6) . y
Mo2 N6 2.132(7) . y
Mo2 N4 2.134(8) . y
Mo2 O2 2.156(6) . y
Mo2 N2 2.159(7) . y
Mo3 Mo4 2.0857(10) . y
Mo3 N9 2.119(8) . y
Mo3 N7 2.139(7) . y
Mo3 N11 2.149(7) . y
Mo3 O3 2.169(6) . y
Mo4 N10 2.125(7) . y
Mo4 N12 2.137(7) . y
Mo4 N8 2.140(7) . y
Mo4 O4 2.155(6) . y
Mo5 Mo6 2.0918(11) . y
Mo5 N16 2.100(8) . y
Mo5 N14 2.127(8) . y
Mo5 N17 2.155(8) . y
Mo5 O17 2.175(7) . y
Mo6 N15 2.098(9) . y
Mo6 N18 2.125(8) . y
Mo6 N13 2.134(9) . y
Mo6 O18 2.144(6) . y
Mo7 Mo8 2.0879(11) . y
Mo7 N19 2.125(8) . y
Mo7 N21 2.155(8) . y
Mo7 N23 2.165(7) . y
Mo7 O19 2.169(6) . y
Mo8 N22 2.104(8) . y
Mo8 N20 2.126(7) . y
Mo8 N24 2.140(7) . y
Mo8 O20 2.165(6) . y
Cl1 C189 1.48(2) . n
Cl2 C189 1.94(2) . n
Cl3 C190 1.70(2) . n
Cl4 C190 1.76(2) . n
Cl5 C191 1.67(2) . n
Cl6 C191 1.66(2) . n
Cl7 C192 1.59(3) . n
Cl8 C192 1.64(3) . n
Cl9A C193 1.84(6) . n
Cl9B C193 1.44(3) . n
Cl10 C193 1.29(2) . n
Cl11 C194 1.64(3) . n
Cl12 C194 1.66(3) . n
Cl13 C195 1.72(2) . n
Cl14 C195 1.74(3) . n
F1 C3 1.339(11) . y
F2 C3 1.336(11) . y
F3 C4 1.348(10) . y
F4 C4 1.352(11) . y
F5 C97 1.361(11) . y
F6 C97 1.324(10) . y
F7 C98 1.330(10) . y
F8 C98 1.339(10) . y
O1 C1 1.255(10) . y
O2 C1 1.238(10) . y
O3 C2 1.228(10) . y
O4 C2 1.257(9) . y
O5 C9 1.367(11) . n
O5 C12 1.416(12) . n
O6 C19 1.38(2) . n
O6 C16 1.389(12) . n
O7 C24 1.375(12) . n
O7 C27 1.414(12) . n
O8 C31 1.367(13) . n
O8 C34 1.41(2) . n
O9 C39 1.362(10) . n
O9 C42 1.435(12) . n
O10 C46 1.362(12) . n
O10 C49 1.39(2) . n
O11 C54 1.332(11) . n
O11 C57 1.432(13) . n
O12 C64 1.20(2) . n
O12 C61 1.372(12) . n
O13 C69 1.364(12) . n
O13 C72 1.41(2) . n
O14 C76 1.382(12) . n
O14 C79 1.42(2) . n
O15 C84 1.383(12) . n
O15 C87 1.389(15) . n
O16 C91 1.381(12) . n
O16 C94 1.414(14) . n
O17 C95 1.247(11) . y
O18 C95 1.261(11) . y
O19 C96 1.225(11) . y
O20 C96 1.238(10) . y
O22 C110 1.368(12) . n
O22 C113 1.44(2) . n
O23 C121 1.36(2) . n
O23 C118 1.386(13) . n
O25 C133 1.360(13) . n
O25 C136 1.396(15) . n
O26 C140 1.359(11) . n
O26 C143 1.403(14) . n
O27 C148 1.377(11) . n
O27 C151 1.378(15) . n
O28 C158 1.389(15) . n
O28 C155 1.399(11) . n
O29 C163 1.381(14) . n
O29 C166 1.420(15) . n
O30 C170 1.351(12) . n
O30 C173 1.392(15) . n
O31 C178 1.366(13) . n
O31 C181 1.43(2) . n
O32 C185 1.373(12) . n
O32 C188 1.389(15) . n
N1 C5 1.312(11) . y
N1 C6 1.445(11) . y
N2 C5 1.318(11) . y
N2 C13 1.421(10) . y
N3 C20 1.323(11) . y
N3 C21 1.419(11) . y
N4 C20 1.330(11) . y
N4 C28 1.407(11) . y
N5 C35 1.304(11) . y
N5 C36 1.423(11) . y
N6 C35 1.337(11) . y
N6 C43 1.436(11) . y
N7 C50 1.319(11) . y
N7 C51 1.411(10) . y
N8 C50 1.332(11) . y
N8 C58 1.428(10) . y
N9 C65 1.338(12) . y
N9 C66 1.431(12) . y
N10 C65 1.313(12) . y
N10 C73 1.421(11) . y
N11 C80 1.332(11) . y
N11 C81 1.433(11) . y
N12 C80 1.317(11) . y
N12 C88 1.404(11) . y
N13 C99 1.332(12) . y
N13 C10B 1.43(2) . y
N13 C10A 1.48(2) . y
N14 C99 1.330(12) . y
N14 C107 1.428(12) . y
N15 C114 1.367(13) . y
N15 C115 1.398(13) . y
N16 C114 1.326(14) . y
N16 C10D 1.38(3) . y
N16 C10C 1.51(2) . y
N17 C129 1.314(11) . y
N17 C130 1.424(12) . y
N18 C129 1.331(13) . y
N18 C137 1.414(11) . y
N19 C144 1.328(11) . y
N19 C145 1.416(11) . y
N20 C144 1.328(11) . y
N20 C152 1.435(11) . y
N21 C159 1.315(11) . y
N21 C160 1.423(12) . y
N22 C159 1.310(11) . y
N22 C167 1.416(11) . y
N23 C174 1.317(11) . y
N23 C175 1.417(11) . y
N24 C174 1.322(12) . y
N24 C182 1.453(11) . y
C10A C15A 1.36(3) . n
C10A C11A 1.42(2) . n
C11A C12A 1.38(2) . n
C12A C13A 1.34(3) . n
C13A C14A 1.39(3) . n
C13A O21A 1.52(2) . n
C14A C15A 1.39(2) . n
C16A O21A 1.29(3) . n
C10B C15B 1.37(3) . n
C10B C11B 1.41(3) . n
C11B C12B 1.38(3) . n
C12B C13B 1.34(3) . n
C13B C14B 1.40(3) . n
C13B O21B 1.53(3) . n
C14B C15B 1.39(3) . n
C16B O21B 1.27(4) . n
C10C C15C 1.34(4) . n
C10C C11C 1.37(3) . n
C11C C12C 1.42(3) . n
C12C C13C 1.40(4) . n
C13C C14C 1.35(4) . n
C13C O24A 1.38(3) . n
C14C C15C 1.35(4) . n
C16C O24A 1.40(4) . n
C10D C11D 1.40(4) . n
C10D C15D 1.48(5) . n
C11D C12D 1.33(5) . n
C12D C13D 1.30(6) . n
C13D C14D 1.33(5) . n
C13D O24B 1.44(5) . n
C14D C15D 1.39(6) . n
C16D O24B 1.26(7) . n
C1 C3 1.527(13) . y
C2 C4 1.528(13) . y
C3 C4 1.555(12) . y
C6 C11 1.369(12) . n
C6 C7 1.416(13) . n
C7 C8 1.354(13) . n
C8 C9 1.397(14) . n
C9 C1O 1.363(13) . n
C1O C11 1.393(12) . n
C13 C18 1.347(14) . n
C13 C14 1.348(14) . n
C14 C15 1.373(14) . n
C15 C16 1.36(2) . n
C16 C17 1.35(2) . n
C17 C18 1.392(15) . n
C21 C26 1.368(12) . n
C21 C22 1.392(15) . n
C22 C23 1.364(15) . n
C23 C24 1.351(15) . n
C24 C25 1.365(14) . n
C25 C26 1.384(13) . n
C28 C33 1.369(13) . n
C28 C29 1.406(14) . n
C29 C30 1.36(2) . n
C30 C31 1.38(2) . n
C31 C32 1.38(2) . n
C32 C33 1.411(14) . n
C36 C41 1.382(13) . n
C36 C37 1.381(12) . n
C37 C38 1.379(13) . n
C38 C39 1.371(13) . n
C39 C40 1.365(14) . n
C40 C41 1.371(13) . n
C43 C48 1.365(13) . n
C43 C44 1.365(13) . n
C44 C45 1.392(14) . n
C45 C46 1.334(14) . n
C46 C47 1.41(2) . n
C47 C48 1.372(14) . n
C51 C56 1.389(12) . n
C51 C52 1.396(12) . n
C52 C53 1.395(12) . n
C53 C54 1.392(14) . n
C54 C55 1.389(13) . n
C55 C56 1.393(12) . n
C58 C63 1.393(14) . n
C58 C59 1.395(14) . n
C59 C60 1.398(14) . n
C60 C61 1.39(2) . n
C61 C62 1.34(2) . n
C62 C63 1.358(15) . n
C66 C67 1.360(14) . n
C66 C71 1.413(13) . n
C67 C68 1.403(15) . n
C68 C69 1.36(2) . n
C69 C70 1.38(2) . n
C70 C71 1.398(14) . n
C73 C78 1.38(2) . n
C73 C74 1.397(14) . n
C74 C75 1.357(15) . n
C75 C76 1.39(2) . n
C76 C77 1.36(2) . n
C77 C78 1.390(15) . n
C81 C82 1.373(12) . n
C81 C86 1.377(13) . n
C82 C83 1.386(13) . n
C83 C84 1.356(14) . n
C84 C85 1.403(14) . n
C85 C86 1.391(13) . n
C88 C93 1.377(13) . n
C88 C89 1.393(12) . n
C89 C90 1.371(13) . n
C90 C91 1.381(14) . n
C91 C92 1.367(14) . n
C92 C93 1.383(13) . n
C95 C97 1.564(14) . y
C96 C98 1.554(13) . y
C97 C98 1.524(14) . y
C107 C112 1.38(2) . n
C107 C108 1.404(14) . n
C108 C109 1.37(2) . n
C109 C110 1.39(2) . n
C110 C111 1.38(2) . n
C111 C112 1.381(15) . n
C115 C116 1.36(2) . n
C115 C120 1.366(14) . n
C116 C117 1.40(2) . n
C117 C118 1.34(2) . n
C118 C119 1.36(2) . n
C119 C120 1.392(15) . n
C130 C131 1.371(15) . n
C130 C135 1.383(13) . n
C131 C132 1.381(15) . n
C132 C133 1.40(2) . n
C133 C134 1.40(2) . n
C134 C135 1.393(15) . n
C137 C142 1.384(14) . n
C137 C138 1.382(13) . n
C138 C139 1.376(13) . n
C139 C140 1.391(14) . n
C140 C141 1.372(14) . n
C141 C142 1.389(14) . n
C145 C146 1.374(13) . n
C145 C150 1.386(14) . n
C146 C147 1.361(13) . n
C147 C148 1.339(15) . n
C148 C149 1.387(15) . n
C149 C150 1.377(14) . n
C152 C153 1.392(13) . n
C152 C157 1.398(14) . n
C153 C154 1.368(14) . n
C154 C155 1.399(15) . n
C155 C156 1.345(14) . n
C156 C157 1.402(13) . n
C160 C165 1.370(13) . n
C160 C161 1.410(14) . n
C161 C162 1.388(14) . n
C162 C163 1.35(2) . n
C163 C164 1.37(2) . n
C164 C165 1.399(13) . n
C167 C168 1.358(14) . n
C167 C172 1.391(13) . n
C168 C169 1.362(14) . n
C169 C170 1.40(2) . n
C170 C171 1.37(2) . n
C171 C172 1.372(12) . n
C175 C180 1.339(14) . n
C175 C176 1.394(13) . n
C176 C177 1.364(14) . n
C177 C178 1.39(2) . n
C178 C179 1.35(2) . n
C179 C180 1.392(15) . n
C182 C187 1.362(13) . n
C182 C183 1.386(13) . n
C183 C184 1.396(14) . n
C184 C185 1.386(15) . n
C185 C186 1.348(14) . n
C186 C187 1.384(14) . n
C196 C197 1.65(3) . n
C197 C198 1.55(3) . n
C198 C199 1.34(3) . n
C200 C204 1.35(3) . n
C200 C202 1.53(3) . n
C200 C203 1.62(4) . n
C200 C201 1.80(3) . n
C201 C204 1.42(3) . n
C202 C203 1.16(4) . n
C203 C204 1.73(4) . n
