#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014262.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_7014262
loop_
_publ_author_name
'Alvarez, Celedonio M.'
'Alvarez, M. Angeles'
'García-Vivó, Daniel'
'García, M Esther'
'Ruiz, Miguel A.'
'Saáez, David'
'Falvello, Larry R.'
'Soler, Tatiana'
'Herson, Patrick'
_publ_section_title
;
 Proton induced P-H and Mo-H bond activation at the phosphide bridged
 dimolybdenum complexes [Mo2Cp2(mu-H)(mu-PHR)(CO)4](R = Cy,
 2,4,6-C6H2R'3; R'= H, Me, tBu).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4168
_journal_page_last               4179
_journal_paper_doi               10.1039/b412875c
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C21.5 H23 B Cl O5 F4 Mo2 P'
_chemical_formula_sum            'C21.5 H23 B Cl F4 Mo2 O5 P'
_chemical_formula_weight         706.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             03-13-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 101.031(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6073(19)
_cell_length_b                   9.5398(7)
_cell_length_c                   27.706(3)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     5346.1(9)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23625
_diffrn_reflns_theta_full        20.701
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.014
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2792.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.94
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       107.784
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8787
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6107
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000496
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.484 0.463 0.205
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0809
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                6107
_reflns_number_total             10840
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412875c.txt
_cod_data_source_block           7c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C21.5 H23 B Cl O5 F4 Mo2 P '
_cod_database_code               7014262
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Mo1 Mo 0.18930(4) 1.36346(9) -0.14414(3) 0.0387 1.0000 Uani .
Mo2 Mo 0.12625(4) 1.56872(9) -0.07433(3) 0.0359 1.0000 Uani .
P12 P 0.20229(12) 1.6126(3) -0.13033(9) 0.0349 1.0000 Uani .
O1 O 0.0359(4) 1.4144(9) -0.1599(3) 0.0678 1.0000 Uani .
O11 O 0.3242(5) 1.3495(11) -0.0701(4) 0.0815 1.0000 Uani .
O12 O 0.1577(5) 1.116(1) -0.0773(4) 0.0753 1.0000 Uani .
O21 O 0.2632(4) 1.5645(12) -0.0005(3) 0.0767 1.0000 Uani .
O22 O 0.0932(5) 1.3097(11) -0.0130(4) 0.0815 1.0000 Uani .
C1 C 0.0871(6) 1.4386(12) -0.1364(4) 0.0527 1.0000 Uani .
C11 C 0.2740(6) 1.3589(12) -0.0962(4) 0.0491 1.0000 Uani .
C12 C 0.1662(6) 1.2062(11) -0.1008(4) 0.0476 1.0000 Uani .
C21 C 0.2141(6) 1.5609(12) -0.0263(4) 0.0460 1.0000 Uani .
C22 C 0.1049(6) 1.3979(13) -0.0355(4) 0.0517 1.0000 Uani .
C101 C 0.2151(8) 1.409(2) -0.2206(4) 0.0798 1.0000 Uani .
C102 C 0.243(1) 1.283(3) -0.2046(6) 0.0971 1.0000 Uani .
C103 C 0.1961(12) 1.1913(17) -0.2009(6) 0.0893 1.0000 Uani .
C104 C 0.1334(9) 1.2606(19) -0.2148(5) 0.0809 1.0000 Uani .
C105 C 0.1481(7) 1.3969(16) -0.2265(4) 0.0689 1.0000 Uani .
C121 C 0.2826(4) 1.703(1) -0.1126(3) 0.0368 1.0000 Uani .
C122 C 0.3222(5) 1.6886(13) -0.1537(4) 0.0524 1.0000 Uani .
C123 C 0.3874(6) 1.7718(15) -0.1406(5) 0.0647 1.0000 Uani .
C124 C 0.3742(7) 1.9238(14) -0.1316(5) 0.0656 1.0000 Uani .
C125 C 0.3351(7) 1.9386(12) -0.0893(5) 0.0598 1.0000 Uani .
C126 C 0.2709(6) 1.8578(11) -0.1012(4) 0.0511 1.0000 Uani .
C201 C 0.0406(6) 1.7107(14) -0.1131(5) 0.0623 1.0000 Uani .
C202 C 0.0201(6) 1.6386(15) -0.0739(6) 0.0686 1.0000 Uani .
C203 C 0.0619(7) 1.6876(16) -0.0295(5) 0.0670 1.0000 Uani .
C204 C 0.1053(7) 1.7844(14) -0.0423(6) 0.0684 1.0000 Uani .
C205 C 0.0915(6) 1.7977(13) -0.0942(5) 0.0600 1.0000 Uani .
Mo3 Mo 0.31579(5) 1.09919(9) 0.10789(3) 0.0442 1.0000 Uani .
Mo4 Mo 0.35938(4) 0.9414(1) 0.21054(3) 0.0389 1.0000 Uani .
C2 C 0.2700(6) 1.0305(12) 0.1739(4) 0.0540 1.0000 Uani .
O2 O 0.2141(4) 1.0430(11) 0.1783(4) 0.0767 1.0000 Uani .
P34 P 0.35768(13) 0.8653(3) 0.12607(9) 0.0399 1.0000 Uani .
O31 O 0.4574(6) 1.1661(15) 0.0917(5) 0.1078 1.0000 Uani .
O32 O 0.3401(9) 1.3767(12) 0.1687(5) 0.1222 1.0000 Uani .
O41 O 0.5048(4) 1.0251(13) 0.2013(4) 0.0813 1.0000 Uani .
O42 O 0.3741(6) 1.2337(14) 0.2643(4) 0.1063 1.0000 Uani .
C31 C 0.4065(6) 1.1384(15) 0.1000(5) 0.0641 1.0000 Uani .
C32 C 0.3300(9) 1.2762(15) 0.1479(6) 0.0799 1.0000 Uani .
C41 C 0.4523(6) 0.9951(13) 0.2036(4) 0.0539 1.0000 Uani .
C42 C 0.3689(7) 1.1293(16) 0.2451(5) 0.0656 1.0000 Uani .
C301 C 0.2576(9) 1.003(2) 0.0355(6) 0.0866 1.0000 Uani .
C302 C 0.285(1) 1.120(3) 0.0247(5) 0.1066 1.0000 Uani .
C303 C 0.2556(14) 1.230(2) 0.0474(9) 0.1256 1.0000 Uani .
C304 C 0.2098(7) 1.170(2) 0.0742(6) 0.0814 1.0000 Uani .
C305 C 0.2127(7) 1.0290(16) 0.0657(5) 0.0734 1.0000 Uani .
C341 C 0.4310(6) 0.7931(13) 0.1053(4) 0.0531 1.0000 Uani .
C342 C 0.4194(9) 0.7859(17) 0.0493(4) 0.0801 1.0000 Uani .
C343 C 0.480(1) 0.727(3) 0.0346(6) 0.1127 1.0000 Uani .
C344 C 0.500(1) 0.587(3) 0.0575(8) 0.1259 1.0000 Uani .
C345 C 0.5067(11) 0.587(2) 0.1109(7) 0.1184 1.0000 Uani .
C346 C 0.4480(9) 0.6493(18) 0.1279(5) 0.0899 1.0000 Uani .
C401 C 0.344(1) 0.7055(14) 0.2250(6) 0.0792 1.0000 Uani .
C402 C 0.3976(8) 0.7505(17) 0.2588(6) 0.0768 1.0000 Uani .
C403 C 0.3713(9) 0.8500(18) 0.2876(5) 0.0834 1.0000 Uani .
C404 C 0.3059(8) 0.8675(18) 0.2710(5) 0.0748 1.0000 Uani .
C405 C 0.2869(8) 0.7745(17) 0.2312(6) 0.0748 1.0000 Uani .
B1 B 0.1708(9) 0.5975(18) 0.1042(6) 0.067(4) 1.0000 Uiso .
F11 F 0.1783(7) 0.7063(16) 0.0746(5) 0.151(5) 1.0000 Uiso .
F12 F 0.2247(15) 0.519(3) 0.1076(11) 0.275(12) 1.0000 Uiso .
F13 F 0.1708(12) 0.646(3) 0.1465(9) 0.223(8) 1.0000 Uiso .
F14 F 0.1187(16) 0.533(3) 0.0878(12) 0.276(12) 1.0000 Uiso .
B2 B 0.5944(14) 0.663(3) 0.253(1) 0.111(7) 1.0000 Uiso .
F21 F 0.6103(14) 0.760(3) 0.221(1) 0.26(1) 1.0000 Uiso .
F22 F 0.6437(11) 0.614(2) 0.2864(8) 0.201(7) 1.0000 Uiso .
F23 F 0.5433(14) 0.565(3) 0.237(1) 0.25(1) 1.0000 Uiso .
F24 F 0.5587(9) 0.757(2) 0.2741(7) 0.182(6) 1.0000 Uiso .
C500 C 0.4442(11) 0.392(2) 0.3709(8) 0.116(6) 1.0000 Uiso .
Cl1 Cl 0.4911(3) 0.4519(6) 0.3304(2) 0.1154(16) 1.0000 Uiso .
Cl2 Cl 0.4680(4) 0.4530(8) 0.4312(3) 0.146(2) 1.0000 Uiso .
H121 H 0.1953 1.6846 -0.1571 0.089(7) 1.0000 Uiso .
H341 H 0.3353 0.7786 0.1107 0.089(7) 1.0000 Uiso .
H1011 H 0.2397 1.4959 -0.2267 0.089(7) 1.0000 Uiso .
H1021 H 0.2914 1.2624 -0.1967 0.089(7) 1.0000 Uiso .
H1031 H 0.2026 1.0912 -0.1904 0.089(7) 1.0000 Uiso .
H1041 H 0.0886 1.2192 -0.2158 0.089(7) 1.0000 Uiso .
H1051 H 0.1152 1.4728 -0.2375 0.089(7) 1.0000 Uiso .
H1211 H 0.3088 1.6594 -0.0822 0.089(7) 1.0000 Uiso .
H1221 H 0.2956 1.7257 -0.1851 0.089(7) 1.0000 Uiso .
H1222 H 0.3325 1.5873 -0.1580 0.089(7) 1.0000 Uiso .
H1231 H 0.4118 1.7647 -0.1684 0.089(7) 1.0000 Uiso .
H1232 H 0.4149 1.7311 -0.1102 0.089(7) 1.0000 Uiso .
H1241 H 0.4173 1.9748 -0.1225 0.089(7) 1.0000 Uiso .
H1242 H 0.3479 1.9659 -0.1623 0.089(7) 1.0000 Uiso .
H1251 H 0.3251 2.0399 -0.0847 0.089(7) 1.0000 Uiso .
H1252 H 0.3623 1.9012 -0.0582 0.089(7) 1.0000 Uiso .
H1261 H 0.2421 1.9013 -0.1304 0.089(7) 1.0000 Uiso .
H1262 H 0.2483 1.8627 -0.0723 0.089(7) 1.0000 Uiso .
H2011 H 0.0211 1.6992 -0.1488 0.089(7) 1.0000 Uiso .
H2021 H -0.0163 1.5680 -0.0766 0.089(7) 1.0000 Uiso .
H2031 H 0.0598 1.6571 0.0047 0.089(7) 1.0000 Uiso .
H2041 H 0.1405 1.8360 -0.0191 0.089(7) 1.0000 Uiso .
H2051 H 0.1154 1.8604 -0.1137 0.089(7) 1.0000 Uiso .
H3011 H 0.2679 0.9088 0.0236 0.089(7) 1.0000 Uiso .
H3021 H 0.3195 1.1303 0.0043 0.089(7) 1.0000 Uiso .
H3031 H 0.2655 1.3325 0.0450 0.089(7) 1.0000 Uiso .
H3041 H 0.1821 1.2201 0.0948 0.089(7) 1.0000 Uiso .
H3051 H 0.1862 0.9558 0.0792 0.089(7) 1.0000 Uiso .
H3411 H 0.4695 0.8570 0.1164 0.089(7) 1.0000 Uiso .
H3421 H 0.4106 0.8820 0.0352 0.089(7) 1.0000 Uiso .
H3422 H 0.3809 0.7237 0.0368 0.089(7) 1.0000 Uiso .
H3431 H 0.5178 0.7947 0.0452 0.089(7) 1.0000 Uiso .
H3432 H 0.4721 0.7169 -0.0019 0.089(7) 1.0000 Uiso .
H3441 H 0.5442 0.5602 0.0495 0.089(7) 1.0000 Uiso .
H3442 H 0.4664 0.5161 0.0432 0.089(7) 1.0000 Uiso .
H3451 H 0.5467 0.6424 0.1255 0.089(7) 1.0000 Uiso .
H3452 H 0.5120 0.4880 0.1228 0.089(7) 1.0000 Uiso .
H3461 H 0.4583 0.6588 0.1645 0.089(7) 1.0000 Uiso .
H3462 H 0.4091 0.5859 0.1182 0.089(7) 1.0000 Uiso .
H4011 H 0.3456 0.6326 0.1993 0.089(7) 1.0000 Uiso .
H4021 H 0.4447 0.7200 0.2622 0.089(7) 1.0000 Uiso .
H4031 H 0.3977 0.9005 0.3165 0.089(7) 1.0000 Uiso .
H4041 H 0.2763 0.9340 0.2843 0.089(7) 1.0000 Uiso .
H4051 H 0.2415 0.7611 0.2113 0.089(7) 1.0000 Uiso .
H5001 H 0.4465 0.2878 0.3716 0.089(7) 1.0000 Uiso .
H5002 H 0.3974 0.4224 0.3586 0.089(7) 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Mo  ' -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429
61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'B   ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'F   ' 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo2 . Mo1 . P12 . 49.20(6) yes
Mo2 . Mo1 . C1 . 42.2(3) yes
P12 . Mo1 . C1 . 75.6(3) yes
Mo2 . Mo1 . C11 . 90.9(3) yes
P12 . Mo1 . C11 . 81.9(3) yes
C1 . Mo1 . C11 . 131.0(4) yes
Mo2 . Mo1 . C12 . 85.8(3) yes
P12 . Mo1 . C12 . 131.6(3) yes
C1 . Mo1 . C12 . 81.5(4) yes
C11 . Mo1 . C12 . 82.1(5) yes
Mo2 . Mo1 . C101 . 128.8(5) yes
P12 . Mo1 . C101 . 85.5(4) yes
C1 . Mo1 . C101 . 113.8(6) yes
C11 . Mo1 . C101 . 106.9(5) yes
C12 . Mo1 . C101 . 143.0(5) yes
Mo2 . Mo1 . C102 . 161.7(7) yes
P12 . Mo1 . C102 . 112.9(7) yes
C1 . Mo1 . C102 . 139.0(5) yes
C11 . Mo1 . C102 . 89.8(5) yes
C12 . Mo1 . C102 . 112.4(7) yes
Mo2 . Mo1 . C103 . 159.6(6) yes
P12 . Mo1 . C103 . 142.5(4) yes
C1 . Mo1 . C103 . 118.0(7) yes
C11 . Mo1 . C103 . 106.4(7) yes
C12 . Mo1 . C103 . 85.9(5) yes
Mo2 . Mo1 . C104 . 125.6(5) yes
P12 . Mo1 . C104 . 125.4(5) yes
C1 . Mo1 . C104 . 83.8(6) yes
C11 . Mo1 . C104 . 142.9(6) yes
C12 . Mo1 . C104 . 93.0(5) yes
Mo2 . Mo1 . C105 . 113.5(3) yes
P12 . Mo1 . C105 . 91.7(4) yes
C1 . Mo1 . C105 . 82.9(5) yes
C11 . Mo1 . C105 . 141.2(5) yes
C12 . Mo1 . C105 . 127.2(5) yes
C101 . Mo1 . C102 . 34.5(6) yes
C101 . Mo1 . C103 . 57.0(6) yes
C102 . Mo1 . C103 . 33.3(7) yes
C101 . Mo1 . C104 . 57.8(5) yes
C102 . Mo1 . C104 . 58.0(6) yes
C103 . Mo1 . C104 . 36.5(7) yes
C101 . Mo1 . C105 . 34.3(5) yes
C102 . Mo1 . C105 . 57.6(6) yes
C103 . Mo1 . C105 . 58.6(6) yes
C104 . Mo1 . C105 . 35.2(6) yes
Mo1 . Mo2 . P12 . 48.42(6) yes
Mo1 . Mo2 . C1 . 45.2(3) yes
P12 . Mo2 . C1 . 77.2(3) yes
Mo1 . Mo2 . C21 . 87.7(3) yes
P12 . Mo2 . C21 . 79.8(3) yes
C1 . Mo2 . C21 . 130.8(5) yes
Mo1 . Mo2 . C22 . 89.0(3) yes
P12 . Mo2 . C22 . 134.3(3) yes
C1 . Mo2 . C22 . 82.8(5) yes
C21 . Mo2 . C22 . 83.1(4) yes
Mo1 . Mo2 . C201 . 116.0(3) yes
P12 . Mo2 . C201 . 97.5(4) yes
C1 . Mo2 . C201 . 80.3(5) yes
C21 . Mo2 . C201 . 145.9(5) yes
C22 . Mo2 . C201 . 119.2(5) yes
Mo1 . Mo2 . C202 . 132.9(4) yes
P12 . Mo2 . C202 . 133.1(4) yes
C1 . Mo2 . C202 . 87.7(5) yes
C21 . Mo2 . C202 . 137.7(5) yes
C22 . Mo2 . C202 . 85.9(5) yes
Mo1 . Mo2 . C203 . 168.0(4) yes
P12 . Mo2 . C203 . 140.4(4) yes
C1 . Mo2 . C203 . 123.6(5) yes
C21 . Mo2 . C203 . 101.5(5) yes
C22 . Mo2 . C203 . 84.5(5) yes
Mo1 . Mo2 . C204 . 154.7(4) yes
P12 . Mo2 . C204 . 106.3(4) yes
C1 . Mo2 . C204 . 138.7(5) yes
C21 . Mo2 . C204 . 89.4(5) yes
C22 . Mo2 . C204 . 115.6(5) yes
Mo1 . Mo2 . C205 . 125.0(3) yes
P12 . Mo2 . C205 . 84.0(3) yes
C1 . Mo2 . C205 . 107.5(5) yes
C21 . Mo2 . C205 . 112.6(5) yes
C22 . Mo2 . C205 . 141.5(5) yes
C201 . Mo2 . C202 . 35.8(5) yes
C201 . Mo2 . C203 . 59.5(5) yes
C202 . Mo2 . C203 . 36.6(5) yes
C201 . Mo2 . C204 . 58.4(5) yes
C202 . Mo2 . C204 . 59.3(5) yes
C203 . Mo2 . C204 . 34.9(5) yes
C201 . Mo2 . C205 . 34.0(5) yes
C202 . Mo2 . C205 . 58.5(5) yes
C203 . Mo2 . C205 . 58.6(5) yes
C204 . Mo2 . C205 . 35.5(5) yes
Mo1 . P12 . Mo2 . 82.38(8) yes
Mo1 . P12 . C121 . 124.7(3) yes
Mo2 . P12 . C121 . 124.2(3) yes
Mo1 . P12 . H121 . 124.192 no
Mo2 . P12 . H121 . 124.750 no
C121 . P12 . H121 . 82.537 no
Mo1 . C1 . Mo2 . 92.6(4) yes
Mo1 . C1 . O1 . 130.5(9) yes
Mo2 . C1 . O1 . 136.9(9) yes
Mo1 . C11 . O11 . 175.7(10) yes
Mo1 . C12 . O12 . 175.2(11) yes
Mo2 . C21 . O21 . 175.9(10) yes
Mo2 . C22 . O22 . 176.9(11) yes
Mo1 . C101 . C102 . 72.2(9) yes
Mo1 . C101 . C105 . 72.0(7) yes
C102 . C101 . C105 . 108.3(15) yes
Mo1 . C101 . H1011 . 121.519 no
C102 . C101 . H1011 . 125.822 no
C105 . C101 . H1011 . 125.914 no
Mo1 . C102 . C101 . 73.2(8) yes
Mo1 . C102 . C103 . 72.8(9) yes
C101 . C102 . C103 . 109.8(16) yes
Mo1 . C102 . H1021 . 120.264 no
C101 . C102 . H1021 . 125.413 no
C103 . C102 . H1021 . 124.806 no
Mo1 . C103 . C102 . 73.9(9) yes
Mo1 . C103 . C104 . 71.6(7) yes
C102 . C103 . C104 . 108.0(15) yes
Mo1 . C103 . H1031 . 120.411 no
C102 . C103 . H1031 . 126.350 no
C104 . C103 . H1031 . 125.610 no
Mo1 . C104 . C103 . 71.9(8) yes
Mo1 . C104 . C105 . 72.7(7) yes
C103 . C104 . C105 . 105.6(13) yes
Mo1 . C104 . H1041 . 120.233 no
C103 . C104 . H1041 . 127.149 no
C105 . C104 . H1041 . 127.298 no
Mo1 . C105 . C101 . 73.7(7) yes
Mo1 . C105 . C104 . 72.1(8) yes
C101 . C105 . C104 . 108.4(15) yes
Mo1 . C105 . H1051 . 120.174 no
C101 . C105 . H1051 . 125.894 no
C104 . C105 . H1051 . 125.746 no
P12 . C121 . C122 . 109.7(7) yes
P12 . C121 . C126 . 109.6(7) yes
C122 . C121 . C126 . 111.6(8) yes
P12 . C121 . H1211 . 109.860 no
C122 . C121 . H1211 . 107.977 no
C126 . C121 . H1211 . 108.029 no
C121 . C122 . C123 . 110.0(9) yes
C121 . C122 . H1221 . 109.425 no
C123 . C122 . H1221 . 109.364 no
C121 . C122 . H1222 . 109.415 no
C123 . C122 . H1222 . 109.226 no
H1221 . C122 . H1222 . 109.353 no
C122 . C123 . C124 . 111.0(11) yes
C122 . C123 . H1231 . 109.125 no
C124 . C123 . H1231 . 109.132 no
C122 . C123 . H1232 . 108.997 no
C124 . C123 . H1232 . 108.936 no
H1231 . C123 . H1232 . 109.663 no
C123 . C124 . C125 . 110.5(10) yes
C123 . C124 . H1241 . 109.247 no
C125 . C124 . H1241 . 109.313 no
C123 . C124 . H1242 . 109.253 no
C125 . C124 . H1242 . 109.216 no
H1241 . C124 . H1242 . 109.251 no
C124 . C125 . C126 . 110.4(10) yes
C124 . C125 . H1251 . 109.360 no
C126 . C125 . H1251 . 109.180 no
C124 . C125 . H1252 . 109.241 no
C126 . C125 . H1252 . 109.269 no
H1251 . C125 . H1252 . 109.345 no
C121 . C126 . C125 . 111.6(9) yes
C121 . C126 . H1261 . 108.928 no
C125 . C126 . H1261 . 108.872 no
C121 . C126 . H1262 . 108.915 no
C125 . C126 . H1262 . 108.865 no
H1261 . C126 . H1262 . 109.606 no
Mo2 . C201 . C202 . 71.0(7) yes
Mo2 . C201 . C205 . 73.5(7) yes
C202 . C201 . C205 . 108.8(12) yes
Mo2 . C201 . H2011 . 121.418 no
C202 . C201 . H2011 . 125.634 no
C205 . C201 . H2011 . 125.612 no
Mo2 . C202 . C201 . 73.3(7) yes
Mo2 . C202 . C203 . 71.5(7) yes
C201 . C202 . C203 . 106.3(11) yes
Mo2 . C202 . H2021 . 120.495 no
C201 . C202 . H2021 . 126.866 no
C203 . C202 . H2021 . 126.855 no
Mo2 . C203 . C202 . 71.9(7) yes
Mo2 . C203 . C204 . 73.8(7) yes
C202 . C203 . C204 . 108.0(12) yes
Mo2 . C203 . H2031 . 120.343 no
C202 . C203 . H2031 . 126.125 no
C204 . C203 . H2031 . 125.829 no
Mo2 . C204 . C203 . 71.4(7) yes
Mo2 . C204 . C205 . 72.9(7) yes
C203 . C204 . C205 . 107.9(11) yes
Mo2 . C204 . H2041 . 121.189 no
C203 . C204 . H2041 . 126.180 no
C205 . C204 . H2041 . 125.943 no
Mo2 . C205 . C201 . 72.5(7) yes
Mo2 . C205 . C204 . 71.6(7) yes
C201 . C205 . C204 . 109.0(12) yes
Mo2 . C205 . H2051 . 121.905 no
C201 . C205 . H2051 . 125.432 no
C204 . C205 . H2051 . 125.523 no
Mo4 . Mo3 . C2 . 41.2(3) yes
Mo4 . Mo3 . P34 . 49.36(6) yes
C2 . Mo3 . P34 . 75.9(3) yes
Mo4 . Mo3 . C31 . 94.5(4) yes
C2 . Mo3 . C31 . 133.3(5) yes
P34 . Mo3 . C31 . 83.6(4) yes
Mo4 . Mo3 . C32 . 85.3(5) yes
C2 . Mo3 . C32 . 80.7(5) yes
P34 . Mo3 . C32 . 130.8(5) yes
C31 . Mo3 . C32 . 82.0(7) yes
Mo4 . Mo3 . C301 . 126.6(6) yes
C2 . Mo3 . C301 . 110.6(7) yes
P34 . Mo3 . C301 . 85.5(5) yes
C31 . Mo3 . C301 . 109.0(7) yes
C32 . Mo3 . C301 . 143.6(7) yes
Mo4 . Mo3 . C302 . 156.8(8) yes
C2 . Mo3 . C302 . 138.4(6) yes
P34 . Mo3 . C302 . 108.2(8) yes
C31 . Mo3 . C302 . 87.7(7) yes
C32 . Mo3 . C302 . 117.8(9) yes
Mo4 . Mo3 . C303 . 160.4(9) yes
C2 . Mo3 . C303 . 119.7(10) yes
P34 . Mo3 . C303 . 142.3(7) yes
C31 . Mo3 . C303 . 102.2(9) yes
C32 . Mo3 . C303 . 86.8(8) yes
Mo4 . Mo3 . C304 . 125.6(5) yes
C2 . Mo3 . C304 . 84.5(6) yes
P34 . Mo3 . C304 . 129.0(5) yes
C31 . Mo3 . C304 . 138.5(6) yes
C32 . Mo3 . C304 . 90.2(7) yes
Mo4 . Mo3 . C305 . 112.8(4) yes
C2 . Mo3 . C305 . 81.0(5) yes
P34 . Mo3 . C305 . 95.5(4) yes
C31 . Mo3 . C305 . 143.2(6) yes
C32 . Mo3 . C305 . 122.8(7) yes
C301 . Mo3 . C302 . 33.0(7) yes
C301 . Mo3 . C303 . 57.1(7) yes
C302 . Mo3 . C303 . 36.3(8) yes
C301 . Mo3 . C304 . 58.1(6) yes
C302 . Mo3 . C304 . 60.2(7) yes
C303 . Mo3 . C304 . 36.4(8) yes
C301 . Mo3 . C305 . 34.7(6) yes
C302 . Mo3 . C305 . 57.5(7) yes
C303 . Mo3 . C305 . 57.8(7) yes
C304 . Mo3 . C305 . 34.4(6) yes
Mo3 . Mo4 . C2 . 46.2(3) yes
Mo3 . Mo4 . P34 . 48.45(7) yes
C2 . Mo4 . P34 . 78.9(3) yes
Mo3 . Mo4 . C41 . 84.6(3) yes
C2 . Mo4 . C41 . 127.4(5) yes
P34 . Mo4 . C41 . 79.9(3) yes
Mo3 . Mo4 . C42 . 89.3(4) yes
C2 . Mo4 . C42 . 82.3(5) yes
P34 . Mo4 . C42 . 134.3(4) yes
C41 . Mo4 . C42 . 79.3(5) yes
Mo3 . Mo4 . C401 . 126.0(4) yes
C2 . Mo4 . C401 . 109.9(6) yes
P34 . Mo4 . C401 . 84.2(4) yes
C41 . Mo4 . C401 . 115.1(6) yes
C42 . Mo4 . C401 . 141.5(6) yes
Mo3 . Mo4 . C402 . 153.6(4) yes
C2 . Mo4 . C402 . 140.2(5) yes
P34 . Mo4 . C402 . 105.2(4) yes
C41 . Mo4 . C402 . 91.7(5) yes
C42 . Mo4 . C402 . 115.7(6) yes
Mo3 . Mo4 . C403 . 168.1(5) yes
C2 . Mo4 . C403 . 122.4(6) yes
P34 . Mo4 . C403 . 139.8(4) yes
C41 . Mo4 . C403 . 104.5(6) yes
C42 . Mo4 . C403 . 85.0(6) yes
Mo3 . Mo4 . C404 . 134.9(4) yes
C2 . Mo4 . C404 . 88.8(5) yes
P34 . Mo4 . C404 . 133.6(5) yes
C41 . Mo4 . C404 . 138.1(5) yes
C42 . Mo4 . C404 . 86.7(6) yes
Mo3 . Mo4 . C405 . 117.2(4) yes
C2 . Mo4 . C405 . 81.5(5) yes
P34 . Mo4 . C405 . 98.1(4) yes
C41 . Mo4 . C405 . 149.1(5) yes
C42 . Mo4 . C405 . 119.9(6) yes
C401 . Mo4 . C402 . 34.5(6) yes
C401 . Mo4 . C403 . 57.3(6) yes
C402 . Mo4 . C403 . 35.9(6) yes
C401 . Mo4 . C404 . 58.2(6) yes
C402 . Mo4 . C404 . 59.4(5) yes
C403 . Mo4 . C404 . 34.4(6) yes
C401 . Mo4 . C405 . 34.8(6) yes
C402 . Mo4 . C405 . 58.7(6) yes
C403 . Mo4 . C405 . 57.8(6) yes
C404 . Mo4 . C405 . 35.6(6) yes
Mo3 . C2 . Mo4 . 92.6(5) yes
Mo3 . C2 . O2 . 127.2(10) yes
Mo4 . C2 . O2 . 140.2(10) yes
Mo3 . P34 . Mo4 . 82.19(9) yes
Mo3 . P34 . C341 . 124.1(4) yes
Mo4 . P34 . C341 . 123.1(4) yes
Mo3 . P34 . H341 . 123.981 no
Mo4 . P34 . H341 . 124.990 no
C341 . P34 . H341 . 84.028 no
Mo3 . C31 . O31 . 174.4(12) yes
Mo3 . C32 . O32 . 176.3(15) yes
Mo4 . C41 . O41 . 177.9(10) yes
Mo4 . C42 . O42 . 179.9(13) yes
Mo3 . C301 . C302 . 71.9(10) yes
Mo3 . C301 . C305 . 72.7(8) yes
C302 . C301 . C305 . 110.7(17) yes
Mo3 . C301 . H3011 . 122.285 no
C302 . C301 . H3011 . 124.548 no
C305 . C301 . H3011 . 124.800 no
Mo3 . C302 . C301 . 75.1(10) yes
Mo3 . C302 . C303 . 71.2(9) yes
C301 . C302 . C303 . 107.2(19) yes
Mo3 . C302 . H3021 . 119.132 no
C301 . C302 . H3021 . 126.568 no
C303 . C302 . H3021 . 126.187 no
Mo3 . C303 . C302 . 72.5(9) yes
Mo3 . C303 . C304 . 73.4(9) yes
C302 . C303 . C304 . 108.0(17) yes
Mo3 . C303 . H3031 . 119.918 no
C302 . C303 . H3031 . 125.869 no
C304 . C303 . H3031 . 126.136 no
Mo3 . C304 . C303 . 70.1(9) yes
Mo3 . C304 . C305 . 73.3(8) yes
C303 . C304 . C305 . 104.6(16) yes
Mo3 . C304 . H3041 . 120.640 no
C303 . C304 . H3041 . 127.441 no
C305 . C304 . H3041 . 127.922 no
Mo3 . C305 . C301 . 72.6(9) yes
Mo3 . C305 . C304 . 72.3(8) yes
C301 . C305 . C304 . 109.4(15) yes
Mo3 . C305 . H3051 . 121.711 no
C301 . C305 . H3051 . 125.341 no
C304 . C305 . H3051 . 125.216 no
P34 . C341 . C342 . 110.8(9) yes
P34 . C341 . C346 . 110.2(9) yes
C342 . C341 . C346 . 111.0(11) yes
P34 . C341 . H3411 . 108.828 no
C342 . C341 . H3411 . 107.547 no
C346 . C341 . H3411 . 108.413 no
C341 . C342 . C343 . 108.4(12) yes
C341 . C342 . H3421 . 109.810 no
C343 . C342 . H3421 . 109.669 no
C341 . C342 . H3422 . 109.831 no
C343 . C342 . H3422 . 109.516 no
H3421 . C342 . H3422 . 109.595 no
C342 . C343 . C344 . 113.3(17) yes
C342 . C343 . H3431 . 108.251 no
C344 . C343 . H3431 . 108.429 no
C342 . C343 . H3432 . 108.619 no
C344 . C343 . H3432 . 108.829 no
H3431 . C343 . H3432 . 109.387 no
C343 . C344 . C345 . 113.0(16) yes
C343 . C344 . H3441 . 108.674 no
C345 . C344 . H3441 . 108.452 no
C343 . C344 . H3442 . 108.588 no
C345 . C344 . H3442 . 108.684 no
H3441 . C344 . H3442 . 109.358 no
C344 . C345 . C346 . 113.5(15) yes
C344 . C345 . H3451 . 108.497 no
C346 . C345 . H3451 . 108.396 no
C344 . C345 . H3452 . 108.458 no
C346 . C345 . H3452 . 108.282 no
H3451 . C345 . H3452 . 109.687 no
C341 . C346 . C345 . 111.3(14) yes
C341 . C346 . H3461 . 108.947 no
C345 . C346 . H3461 . 109.032 no
C341 . C346 . H3462 . 108.935 no
C345 . C346 . H3462 . 109.133 no
H3461 . C346 . H3462 . 109.504 no
Mo4 . C401 . C402 . 72.3(8) yes
Mo4 . C401 . C405 . 73.0(8) yes
C402 . C401 . C405 . 110.9(14) yes
Mo4 . C401 . H4011 . 121.885 no
C402 . C401 . H4011 . 124.843 no
C405 . C401 . H4011 . 124.247 no
Mo4 . C402 . C401 . 73.2(8) yes
Mo4 . C402 . C403 . 70.8(8) yes
C401 . C402 . C403 . 104.6(13) yes
Mo4 . C402 . H4021 . 120.078 no
C401 . C402 . H4021 . 127.709 no
C403 . C402 . H4021 . 127.724 no
Mo4 . C403 . C402 . 73.3(8) yes
Mo4 . C403 . C404 . 73.2(8) yes
C402 . C403 . C404 . 110.8(15) yes
Mo4 . C403 . H4031 . 120.694 no
C402 . C403 . H4031 . 124.556 no
C404 . C403 . H4031 . 124.618 no
Mo4 . C404 . C403 . 72.4(8) yes
Mo4 . C404 . C405 . 73.8(7) yes
C403 . C404 . C405 . 107.4(14) yes
Mo4 . C404 . H4041 . 119.326 no
C403 . C404 . H4041 . 126.441 no
C405 . C404 . H4041 . 126.190 no
Mo4 . C405 . C401 . 72.3(8) yes
Mo4 . C405 . C404 . 70.6(8) yes
C401 . C405 . C404 . 106.3(14) yes
Mo4 . C405 . H4051 . 121.988 no
C401 . C405 . H4051 . 126.801 no
C404 . C405 . H4051 . 126.910 no
F11 . B1 . F12 . 106.6(19) yes
F11 . B1 . F13 . 107.4(18) yes
F12 . B1 . F13 . 106.9(22) yes
F11 . B1 . F14 . 110.5(20) yes
F12 . B1 . F14 . 113.5(24) yes
F13 . B1 . F14 . 111.6(22) yes
F21 . B2 . F22 . 116.6(27) yes
F21 . B2 . F23 . 121.3(27) yes
F22 . B2 . F23 . 113.7(26) yes
F21 . B2 . F24 . 92.5(23) yes
F22 . B2 . F24 . 109.3(23) yes
F23 . B2 . F24 . 97.8(23) yes
Cl1 . C500 . Cl2 . 115.3(13) yes
Cl1 . C500 . H5001 . 108.103 no
Cl2 . C500 . H5001 . 108.059 no
Cl1 . C500 . H5002 . 107.975 no
Cl2 . C500 . H5002 . 107.946 no
H5001 . C500 . H5002 . 109.380 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . Mo2 . 3.1983(12) yes
Mo1 . P12 . 2.414(3) yes
Mo1 . C1 . 2.273(12) yes
Mo1 . C11 . 1.981(12) yes
Mo1 . C12 . 2.035(11) yes
Mo1 . C101 . 2.321(12) yes
Mo1 . C102 . 2.309(15) yes
Mo1 . C103 . 2.297(14) yes
Mo1 . C104 . 2.293(12) yes
Mo1 . C105 . 2.300(12) yes
Mo2 . P12 . 2.443(3) yes
Mo2 . C1 . 2.149(11) yes
Mo2 . C21 . 2.032(12) yes
Mo2 . C22 . 2.046(12) yes
Mo2 . C201 . 2.319(12) yes
Mo2 . C202 . 2.289(12) yes
Mo2 . C203 . 2.284(13) yes
Mo2 . C204 . 2.314(11) yes
Mo2 . C205 . 2.331(12) yes
P12 . C121 . 1.848(9) yes
P12 . H121 . 1.001 no
O1 . C1 . 1.152(13) yes
O11 . C11 . 1.147(14) yes
O12 . C12 . 1.110(13) yes
O21 . C21 . 1.122(13) yes
O22 . C22 . 1.101(13) yes
C101 . C102 . 1.37(3) yes
C101 . C105 . 1.36(2) yes
C101 . H1011 . 0.999 no
C102 . C103 . 1.32(3) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.44(3) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.39(2) yes
C104 . H1041 . 0.999 no
C105 . H1051 . 0.999 no
C121 . C122 . 1.532(14) yes
C121 . C126 . 1.537(15) yes
C121 . H1211 . 1.001 no
C122 . C123 . 1.542(16) yes
C122 . H1221 . 1.000 no
C122 . H1222 . 1.001 no
C123 . C124 . 1.51(2) yes
C123 . H1231 . 0.998 no
C123 . H1232 . 0.999 no
C124 . C125 . 1.551(18) yes
C124 . H1241 . 1.001 no
C124 . H1242 . 1.002 no
C125 . C126 . 1.511(16) yes
C125 . H1251 . 1.001 no
C125 . H1252 . 1.001 no
C126 . H1261 . 0.998 no
C126 . H1262 . 1.000 no
C201 . C202 . 1.42(2) yes
C201 . C205 . 1.361(18) yes
C201 . H2011 . 1.000 no
C202 . C203 . 1.44(2) yes
C202 . H2021 . 0.999 no
C203 . C204 . 1.38(2) yes
C203 . H2031 . 1.000 no
C204 . C205 . 1.42(2) yes
C204 . H2041 . 1.002 no
C205 . H2051 . 0.998 no
Mo3 . Mo4 . 3.1913(12) yes
Mo3 . C2 . 2.307(12) yes
Mo3 . P34 . 2.411(3) yes
Mo3 . C31 . 1.960(13) yes
Mo3 . C32 . 2.011(15) yes
Mo3 . C301 . 2.318(15) yes
Mo3 . C302 . 2.279(14) yes
Mo3 . C303 . 2.262(16) yes
Mo3 . C304 . 2.305(13) yes
Mo3 . C305 . 2.319(12) yes
Mo4 . C2 . 2.105(13) yes
Mo4 . P34 . 2.444(3) yes
Mo4 . C41 . 2.026(12) yes
Mo4 . C42 . 2.023(14) yes
Mo4 . C401 . 2.318(13) yes
Mo4 . C402 . 2.307(14) yes
Mo4 . C403 . 2.276(14) yes
Mo4 . C404 . 2.285(12) yes
Mo4 . C405 . 2.327(14) yes
C2 . O2 . 1.187(14) yes
P34 . C341 . 1.851(11) yes
P34 . H341 . 1.001 no
O31 . C31 . 1.146(16) yes
O32 . C32 . 1.117(17) yes
O41 . C41 . 1.132(13) yes
O42 . C42 . 1.125(16) yes
C301 . C302 . 1.31(3) yes
C301 . C305 . 1.38(2) yes
C301 . H3011 . 0.999 no
C302 . C303 . 1.41(3) yes
C302 . H3021 . 1.000 no
C303 . C304 . 1.43(3) yes
C303 . H3031 . 1.001 no
C304 . C305 . 1.37(2) yes
C304 . H3041 . 1.003 no
C305 . H3051 . 1.001 no
C341 . C342 . 1.525(16) yes
C341 . C346 . 1.521(19) yes
C341 . H3411 . 1.001 no
C342 . C343 . 1.50(2) yes
C342 . H3421 . 1.000 no
C342 . H3422 . 0.999 no
C343 . C344 . 1.50(3) yes
C343 . H3431 . 1.004 no
C343 . H3432 . 0.997 no
C344 . C345 . 1.46(3) yes
C344 . H3441 . 1.001 no
C344 . H3442 . 1.000 no
C345 . C346 . 1.50(2) yes
C345 . H3451 . 0.998 no
C345 . H3452 . 0.999 no
C346 . H3461 . 1.000 no
C346 . H3462 . 1.000 no
C401 . C402 . 1.37(2) yes
C401 . C405 . 1.39(2) yes
C401 . H4011 . 0.999 no
C402 . C403 . 1.41(2) yes
C402 . H4021 . 1.002 no
C403 . C404 . 1.35(2) yes
C403 . H4031 . 1.000 no
C404 . C405 . 1.41(2) yes
C404 . H4041 . 1.000 no
C405 . H4051 . 1.000 no
B1 . F11 . 1.35(2) yes
B1 . F12 . 1.33(3) yes
B1 . F13 . 1.26(3) yes
B1 . F14 . 1.25(3) yes
B2 . F21 . 1.35(3) yes
B2 . F22 . 1.33(3) yes
B2 . F23 . 1.41(3) yes
B2 . F24 . 1.37(3) yes
C500 . Cl1 . 1.71(2) yes
C500 . Cl2 . 1.75(2) yes
C500 . H5001 . 0.999 no
C500 . H5002 . 1.002 no
