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#$Date: 2024-03-04 21:48:12 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132681.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_7132681
loop_
_publ_author_name
'Gleim, Florian'
'Schnakenburg, Gregor'
'Ferao, Arturo Espinosa'
'Streubel, Rainer'
_publ_section_title
;
 Arbuzov meets 1,2-oxaphosphetanes: transient 1,2-oxaphosphetan-2-iums as
 an entry point to beta-halo phosphane oxides and P-containing oligomers.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2625
_journal_page_last               2628
_journal_paper_doi               10.1039/d4cc00254g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H19 Mo O6 P'
_chemical_formula_sum            'C26 H19 Mo O6 P'
_chemical_formula_weight         554.32
_chemical_name_systematic        FLG-359
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.189(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.4364(12)
_cell_length_b                   30.672(4)
_cell_length_c                   24.941(3)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.26
_cell_volume                     7199.5(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            115774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1674 before and 0.1062 after correction. The Ratio of minimum to maximum transmission is 0.6862. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         17380
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0421P)²+28.8947P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13653
_reflns_number_total             17380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00254g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7132681--7132686.cif.'
_cod_original_cell_volume        7199.5(15)
_cod_database_code               7132681
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C3'(H3'A,H3'B), C4'(H4'A,H4'B), C3B(H3BA,H3BB),
 C4B(H4BA,H4BB)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C7'(H7'),
  C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17'), C19'(H19'), C20'(H20'), C21'(H21'),
 C22'(H22'), C23'(H23'), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 1.03247(4) 0.57207(2) 0.12484(2) 0.02084(10) Uani 1 1 d . U . . .
P2 P 0.89037(13) 0.63340(4) 0.08242(5) 0.0185(2) Uani 1 1 d . U . . .
O1 O 0.9632(4) 0.65237(10) 0.02844(14) 0.0231(7) Uani 1 1 d . U . . .
O25 O 1.2493(5) 0.50486(14) 0.1808(2) 0.0486(11) Uani 1 1 d . U . . .
O27 O 0.8015(5) 0.49535(12) 0.11816(18) 0.0382(9) Uani 1 1 d . U . . .
O29 O 1.1121(5) 0.54268(12) 0.00788(16) 0.0369(9) Uani 1 1 d . U . . .
O31 O 1.2860(4) 0.64019(13) 0.1294(2) 0.0457(11) Uani 1 1 d . U . . .
O33 O 0.9577(5) 0.60409(17) 0.24081(16) 0.0539(13) Uani 1 1 d . U . . .
C3 C 0.9284(6) 0.68968(14) 0.1053(2) 0.0247(10) Uani 1 1 d . U . . .
H3A H 0.8430 0.7079 0.1085 0.030 Uiso 1 1 calc R . . . .
H3B H 0.9949 0.6918 0.1378 0.030 Uiso 1 1 calc R . . . .
C4 C 0.9992(6) 0.69527(15) 0.0516(2) 0.0275(10) Uani 1 1 d . U . . .
H4A H 0.9561 0.7194 0.0296 0.033 Uiso 1 1 calc R . . . .
H4B H 1.1031 0.6997 0.0573 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6910(5) 0.63186(13) 0.06633(18) 0.0189(8) Uani 1 1 d . U . . .
C6 C 0.6330(5) 0.67562(14) 0.04443(19) 0.0205(9) Uani 1 1 d . U . . .
C7 C 0.5312(6) 0.70052(15) 0.0688(2) 0.0271(10) Uani 1 1 d . U . . .
H7 H 0.4957 0.6906 0.1013 0.033 Uiso 1 1 calc R . . . .
C8 C 0.4807(6) 0.73969(16) 0.0461(2) 0.0345(12) Uani 1 1 d . U . . .
H8 H 0.4129 0.7564 0.0636 0.041 Uiso 1 1 calc R . . . .
C9 C 0.5288(6) 0.75427(16) -0.0016(2) 0.0330(11) Uani 1 1 d . U . . .
H9 H 0.4945 0.7809 -0.0170 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6275(6) 0.72965(16) -0.0269(2) 0.0298(11) Uani 1 1 d . U . . .
H10 H 0.6606 0.7397 -0.0598 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6789(5) 0.69070(14) -0.0051(2) 0.0239(9) Uani 1 1 d . U . . .
H11 H 0.7451 0.6740 -0.0234 0.029 Uiso 1 1 calc R . . . .
C12 C 0.6510(5) 0.59734(14) 0.02266(18) 0.0198(9) Uani 1 1 d . U . . .
C13 C 0.5083(6) 0.58779(16) 0.0110(2) 0.0265(10) Uani 1 1 d . U . . .
H13 H 0.4385 0.6025 0.0298 0.032 Uiso 1 1 calc R . . . .
C14 C 0.4662(6) 0.55691(16) -0.0278(2) 0.0304(11) Uani 1 1 d . U . . .
H14 H 0.3682 0.5506 -0.0354 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5674(7) 0.53545(16) -0.0555(2) 0.0311(11) Uani 1 1 d . U . . .
H15 H 0.5392 0.5136 -0.0810 0.037 Uiso 1 1 calc R . . . .
C16 C 0.7088(6) 0.54584(15) -0.0460(2) 0.0299(11) Uani 1 1 d . U . . .
H16 H 0.7778 0.5320 -0.0660 0.036 Uiso 1 1 calc R . . . .
C17 C 0.7509(6) 0.57667(15) -0.00698(19) 0.0252(10) Uani 1 1 d . U . . .
H17 H 0.8488 0.5837 -0.0005 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6416(5) 0.61846(14) 0.12188(18) 0.0192(8) Uani 1 1 d . U . . .
C19 C 0.6574(6) 0.64725(16) 0.1653(2) 0.0252(10) Uani 1 1 d . U . . .
H19 H 0.6915 0.6760 0.1601 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6235(6) 0.63400(18) 0.2163(2) 0.0318(11) Uani 1 1 d . U . . .
H20 H 0.6334 0.6540 0.2455 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5756(6) 0.59215(18) 0.2249(2) 0.0343(12) Uani 1 1 d . U . . .
H21 H 0.5527 0.5834 0.2598 0.041 Uiso 1 1 calc R . . . .
C22 C 0.5613(6) 0.56330(17) 0.1826(2) 0.0311(11) Uani 1 1 d . U . . .
H22 H 0.5293 0.5344 0.1882 0.037 Uiso 1 1 calc R . . . .
C23 C 0.5942(5) 0.57666(15) 0.1313(2) 0.0231(9) Uani 1 1 d . U . . .
H23 H 0.5837 0.5566 0.1023 0.028 Uiso 1 1 calc R . . . .
C24 C 1.1684(6) 0.52874(17) 0.1601(2) 0.0305(11) Uani 1 1 d . U . . .
C26 C 0.8781(5) 0.52396(15) 0.1207(2) 0.0261(10) Uani 1 1 d . U . . .
C28 C 1.0860(6) 0.55323(15) 0.0500(2) 0.0269(10) Uani 1 1 d . U . . .
C30 C 1.1943(6) 0.61587(16) 0.1275(2) 0.0300(11) Uani 1 1 d . U . . .
C32 C 0.9799(6) 0.59192(18) 0.1993(2) 0.0328(11) Uani 1 1 d . U . . .
Mo' Mo 0.39508(5) 0.39883(2) 0.30965(2) 0.02616(11) Uani 1 1 d . U . . .
P2' P 0.51132(13) 0.37915(4) 0.22638(5) 0.0214(2) Uani 1 1 d . U . . .
O1' O 0.4096(4) 0.34774(11) 0.18542(14) 0.0273(7) Uani 1 1 d . U . . .
O25' O 0.2267(4) 0.43019(14) 0.40844(16) 0.0401(10) Uani 1 1 d . U . . .
O27' O 0.6447(6) 0.3777(3) 0.3986(2) 0.090(2) Uani 1 1 d . U . . .
O29' O 0.5041(5) 0.49689(14) 0.29927(19) 0.0486(11) Uani 1 1 d . U . . .
O31' O 0.1308(5) 0.4200(2) 0.22708(18) 0.0590(14) Uani 1 1 d . U . . .
O33' O 0.2701(8) 0.30280(18) 0.3139(3) 0.085(2) Uani 1 1 d . U . . .
C3' C 0.4824(5) 0.41686(16) 0.16921(19) 0.0249(10) Uani 1 1 d . U . . .
H3'A H 0.4332 0.4443 0.1777 0.030 Uiso 1 1 calc R . . . .
H3'B H 0.5681 0.4226 0.1497 0.030 Uiso 1 1 calc R . . . .
C4' C 0.3846(6) 0.38150(17) 0.1439(2) 0.0292(11) Uani 1 1 d . U . . .
H4'A H 0.2841 0.3910 0.1401 0.035 Uiso 1 1 calc R . . . .
H4'B H 0.4146 0.3719 0.1085 0.035 Uiso 1 1 calc R . . . .
C5' C 0.7007(5) 0.35865(14) 0.22177(18) 0.0201(9) Uani 1 1 d . U . . .
C6' C 0.7412(5) 0.35824(14) 0.16344(18) 0.0189(8) Uani 1 1 d . U . . .
C7' C 0.6719(5) 0.32936(15) 0.12733(19) 0.0234(9) Uani 1 1 d . U . . .
H7' H 0.6042 0.3095 0.1397 0.028 Uiso 1 1 calc R . . . .
C8' C 0.7002(6) 0.32920(16) 0.0737(2) 0.0264(10) Uani 1 1 d . U . . .
H8' H 0.6503 0.3096 0.0495 0.032 Uiso 1 1 calc R . . . .
C9' C 0.7997(6) 0.35704(16) 0.0548(2) 0.0268(10) Uani 1 1 d . U . . .
H9' H 0.8163 0.3575 0.0177 0.032 Uiso 1 1 calc R . . . .
C10' C 0.8756(5) 0.38442(16) 0.0909(2) 0.0254(10) Uani 1 1 d . U . . .
H10' H 0.9480 0.4026 0.0787 0.030 Uiso 1 1 calc R . . . .
C11' C 0.8463(5) 0.38539(14) 0.1446(2) 0.0224(9) Uani 1 1 d . U . . .
H11' H 0.8979 0.4046 0.1687 0.027 Uiso 1 1 calc R . . . .
C12' C 0.7839(5) 0.39138(14) 0.25849(18) 0.0204(9) Uani 1 1 d . U . . .
C13' C 0.8532(5) 0.37914(15) 0.30706(19) 0.0233(9) Uani 1 1 d . U . . .
H13' H 0.8544 0.3493 0.3172 0.028 Uiso 1 1 calc R . . . .
C14' C 0.9205(6) 0.40962(17) 0.3410(2) 0.0292(10) Uani 1 1 d . U . . .
H14' H 0.9665 0.4004 0.3743 0.035 Uiso 1 1 calc R . . . .
C15' C 0.9219(6) 0.45330(16) 0.3272(2) 0.0295(11) Uani 1 1 d . U . . .
H15' H 0.9693 0.4741 0.3504 0.035 Uiso 1 1 calc R . . . .
C16' C 0.8530(6) 0.46598(17) 0.2791(2) 0.0307(11) Uani 1 1 d . U . . .
H16' H 0.8537 0.4958 0.2689 0.037 Uiso 1 1 calc R . . . .
C17' C 0.7828(6) 0.43596(15) 0.2454(2) 0.0262(10) Uani 1 1 d . U . . .
H17' H 0.7333 0.4456 0.2131 0.031 Uiso 1 1 calc R . . . .
C18' C 0.7194(6) 0.31144(14) 0.24324(19) 0.0238(9) Uani 1 1 d . U . . .
C19' C 0.6113(6) 0.28647(16) 0.2616(2) 0.0306(11) Uani 1 1 d . U . . .
H19' H 0.5183 0.2983 0.2618 0.037 Uiso 1 1 calc R . . . .
C20' C 0.6374(8) 0.24375(17) 0.2797(2) 0.0395(13) Uani 1 1 d . U . . .
H20' H 0.5623 0.2270 0.2926 0.047 Uiso 1 1 calc R . . . .
C21' C 0.7701(8) 0.22603(17) 0.2790(2) 0.0384(13) Uani 1 1 d . U . . .
H21' H 0.7872 0.1971 0.2915 0.046 Uiso 1 1 calc R . . . .
C22' C 0.8799(7) 0.25033(16) 0.2600(2) 0.0356(12) Uani 1 1 d . U . . .
H22' H 0.9719 0.2380 0.2588 0.043 Uiso 1 1 calc R . . . .
C23' C 0.8545(6) 0.29278(15) 0.2426(2) 0.0277(10) Uani 1 1 d . U . . .
H23' H 0.9301 0.3095 0.2300 0.033 Uiso 1 1 calc R . . . .
C24' C 0.2864(6) 0.41821(19) 0.3725(2) 0.0318(11) Uani 1 1 d . U . . .
C26' C 0.5580(7) 0.3842(2) 0.3648(2) 0.0452(15) Uani 1 1 d . U . . .
C28' C 0.4668(6) 0.46150(19) 0.3027(2) 0.0313(11) Uani 1 1 d . U . . .
C30' C 0.2255(6) 0.4128(2) 0.2573(2) 0.0400(13) Uani 1 1 d . U . . .
C32' C 0.3165(9) 0.3377(2) 0.3136(3) 0.0537(18) Uani 1 1 d . U . . .
MoB Mo 0.68186(4) 0.41728(2) 0.57002(2) 0.02046(10) Uani 1 1 d . U . . .
P2B P 0.81800(13) 0.34918(4) 0.59084(5) 0.0181(2) Uani 1 1 d . U . . .
O1B O 0.7234(4) 0.30371(10) 0.58296(13) 0.0230(7) Uani 1 1 d . U . . .
O25B O 0.5098(4) 0.50595(11) 0.56130(16) 0.0336(8) Uani 1 1 d . U . . .
O27B O 0.8666(5) 0.44889(13) 0.47393(17) 0.0403(10) Uani 1 1 d . U . . .
O29B O 0.4603(4) 0.37076(13) 0.48622(16) 0.0365(9) Uani 1 1 d . U . . .
O31B O 0.4735(4) 0.37753(12) 0.65130(15) 0.0339(8) Uani 1 1 d . U . . .
O33B O 0.8449(5) 0.46409(13) 0.67050(18) 0.0417(10) Uani 1 1 d . U . . .
C3B C 0.8217(5) 0.33110(14) 0.66146(18) 0.0217(9) Uani 1 1 d . U . . .
H3BA H 0.9160 0.3211 0.6766 0.026 Uiso 1 1 calc R . . . .
H3BB H 0.7783 0.3519 0.6858 0.026 Uiso 1 1 calc R . . . .
C4B C 0.7220(5) 0.29434(15) 0.64045(19) 0.0248(10) Uani 1 1 d . U . . .
H4BA H 0.7611 0.2651 0.6497 0.030 Uiso 1 1 calc R . . . .
H4BB H 0.6258 0.2972 0.6534 0.030 Uiso 1 1 calc R . . . .
C5B C 1.0025(5) 0.33606(13) 0.56788(18) 0.0180(8) Uani 1 1 d . U . . .
C6B C 1.0695(5) 0.29736(13) 0.60025(19) 0.0198(9) Uani 1 1 d . U . . .
C7B C 1.1901(5) 0.30051(15) 0.6351(2) 0.0242(9) Uani 1 1 d . U . . .
H7B H 1.2380 0.3277 0.6394 0.029 Uiso 1 1 calc R . . . .
C8B C 1.2421(6) 0.26419(16) 0.6640(2) 0.0299(11) Uani 1 1 d . U . . .
H8B H 1.3251 0.2668 0.6877 0.036 Uiso 1 1 calc R . . . .
C9B C 1.1738(6) 0.22440(17) 0.6583(2) 0.0321(11) Uani 1 1 d . U . . .
H9B H 1.2070 0.2001 0.6793 0.038 Uiso 1 1 calc R . . . .
C10B C 1.0579(6) 0.22019(16) 0.6222(2) 0.0301(11) Uani 1 1 d . U . . .
H10B H 1.0130 0.1926 0.6171 0.036 Uiso 1 1 calc R . . . .
C11B C 1.0059(6) 0.25621(14) 0.5930(2) 0.0232(9) Uani 1 1 d . U . . .
H11B H 0.9261 0.2529 0.5679 0.028 Uiso 1 1 calc R . . . .
C12B C 0.9970(5) 0.32315(13) 0.50827(18) 0.0188(8) Uani 1 1 d . U . . .
C13B C 1.1275(5) 0.31342(15) 0.4873(2) 0.0241(9) Uani 1 1 d . U . . .
H13B H 1.2125 0.3153 0.5101 0.029 Uiso 1 1 calc R . . . .
C14B C 1.1349(6) 0.30120(15) 0.4342(2) 0.0264(10) Uani 1 1 d . U . . .
H14B H 1.2243 0.2953 0.4206 0.032 Uiso 1 1 calc R . . . .
C15B C 1.0106(6) 0.29752(15) 0.40081(19) 0.0264(10) Uani 1 1 d . U . . .
H15B H 1.0146 0.2894 0.3642 0.032 Uiso 1 1 calc R . . . .
C16B C 0.8809(6) 0.30594(15) 0.42165(19) 0.0249(10) Uani 1 1 d . U . . .
H16B H 0.7954 0.3028 0.3994 0.030 Uiso 1 1 calc R . . . .
C17B C 0.8752(5) 0.31899(14) 0.47484(19) 0.0216(9) Uani 1 1 d . U . . .
H17B H 0.7858 0.3251 0.4883 0.026 Uiso 1 1 calc R . . . .
C18B C 1.0832(5) 0.37923(14) 0.57897(18) 0.0192(8) Uani 1 1 d . U . . .
C19B C 1.1001(5) 0.39521(14) 0.6312(2) 0.0218(9) Uani 1 1 d . U . . .
H19B H 1.0636 0.3792 0.6597 0.026 Uiso 1 1 calc R . . . .
C20B C 1.1698(6) 0.43433(15) 0.6420(2) 0.0271(10) Uani 1 1 d . U . . .
H20B H 1.1817 0.4445 0.6780 0.032 Uiso 1 1 calc R . . . .
C21B C 1.2224(5) 0.45895(15) 0.6013(2) 0.0271(10) Uani 1 1 d . U . . .
H21B H 1.2705 0.4857 0.6092 0.033 Uiso 1 1 calc R . . . .
C22B C 1.2037(5) 0.44400(15) 0.5493(2) 0.0256(10) Uani 1 1 d . U . . .
H22B H 1.2385 0.4607 0.5210 0.031 Uiso 1 1 calc R . . . .
C23B C 1.1343(5) 0.40446(14) 0.5374(2) 0.0219(9) Uani 1 1 d . U . . .
H23B H 1.1216 0.3947 0.5013 0.026 Uiso 1 1 calc R . . . .
C24B C 0.5695(6) 0.47362(16) 0.5629(2) 0.0267(10) Uani 1 1 d . U . . .
C26B C 0.8070(6) 0.43774(15) 0.5090(2) 0.0271(10) Uani 1 1 d . U . . .
C28B C 0.5443(5) 0.38775(15) 0.5141(2) 0.0247(9) Uani 1 1 d . U . . .
C30B C 0.5495(6) 0.39337(16) 0.6229(2) 0.0253(10) Uani 1 1 d . U . . .
C32B C 0.7941(6) 0.44727(16) 0.6329(2) 0.0292(10) Uani 1 1 d . U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C24 Mo P2 172.15(16) . . ?
C24 Mo C26 88.6(2) . . ?
C24 Mo C28 91.1(2) . . ?
C24 Mo C30 88.2(2) . . ?
C24 Mo C32 89.4(2) . . ?
C26 Mo P2 99.29(14) . . ?
C28 Mo P2 89.25(14) . . ?
C28 Mo C26 88.5(2) . . ?
C30 Mo P2 83.96(15) . . ?
C30 Mo C26 175.8(2) . . ?
C30 Mo C28 88.9(2) . . ?
C30 Mo C32 90.3(2) . . ?
C32 Mo P2 90.12(15) . . ?
C32 Mo C26 92.3(2) . . ?
C32 Mo C28 179.1(2) . . ?
O1 P2 Mo 111.44(13) . . ?
O1 P2 C3 80.81(19) . . ?
O1 P2 C5 107.48(19) . . ?
C3 P2 Mo 119.13(18) . . ?
C3 P2 C5 104.9(2) . . ?
C5 P2 Mo 124.35(14) . . ?
C4 O1 P2 95.3(3) . . ?
P2 C3 H3A 114.4 . . ?
P2 C3 H3B 114.4 . . ?
H3A C3 H3B 111.5 . . ?
C4 C3 P2 85.6(3) . . ?
C4 C3 H3A 114.4 . . ?
C4 C3 H3B 114.4 . . ?
O1 C4 C3 98.0(3) . . ?
O1 C4 H4A 112.2 . . ?
O1 C4 H4B 112.2 . . ?
C3 C4 H4A 112.2 . . ?
C3 C4 H4B 112.2 . . ?
H4A C4 H4B 109.8 . . ?
C6 C5 P2 112.1(3) . . ?
C6 C5 C12 106.6(4) . . ?
C6 C5 C18 115.3(4) . . ?
C12 C5 P2 110.7(3) . . ?
C12 C5 C18 112.0(4) . . ?
C18 C5 P2 100.1(3) . . ?
C7 C6 C5 124.1(4) . . ?
C7 C6 C11 117.6(4) . . ?
C11 C6 C5 118.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C5 118.4(4) . . ?
C13 C12 C17 118.5(4) . . ?
C17 C12 C5 123.1(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.6(5) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C5 120.2(4) . . ?
C23 C18 C5 121.3(4) . . ?
C23 C18 C19 118.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.5(5) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
O25 C24 Mo 177.9(5) . . ?
O27 C26 Mo 174.8(4) . . ?
O29 C28 Mo 178.2(5) . . ?
O31 C30 Mo 179.2(6) . . ?
O33 C32 Mo 176.2(6) . . ?
C24' Mo' P2' 174.29(16) . . ?
C24' Mo' C26' 86.7(2) . . ?
C24' Mo' C28' 88.8(2) . . ?
C24' Mo' C30' 90.9(2) . . ?
C26' Mo' P2' 98.78(16) . . ?
C26' Mo' C28' 91.5(3) . . ?
C28' Mo' P2' 89.37(14) . . ?
C30' Mo' P2' 83.67(17) . . ?
C30' Mo' C26' 177.2(2) . . ?
C30' Mo' C28' 89.8(2) . . ?
C32' Mo' P2' 90.10(18) . . ?
C32' Mo' C24' 91.5(2) . . ?
C32' Mo' C26' 91.4(3) . . ?
C32' Mo' C28' 177.2(3) . . ?
C32' Mo' C30' 87.3(3) . . ?
O1' P2' Mo' 112.57(14) . . ?
O1' P2' C3' 80.9(2) . . ?
O1' P2' C5' 105.9(2) . . ?
C3' P2' Mo' 116.34(16) . . ?
C3' P2' C5' 104.3(2) . . ?
C5' P2' Mo' 127.00(15) . . ?
C4' O1' P2' 94.6(3) . . ?
P2' C3' H3'A 114.4 . . ?
P2' C3' H3'B 114.4 . . ?
H3'A C3' H3'B 111.5 . . ?
C4' C3' P2' 85.7(3) . . ?
C4' C3' H3'A 114.4 . . ?
C4' C3' H3'B 114.4 . . ?
O1' C4' C3' 98.5(4) . . ?
O1' C4' H4'A 112.1 . . ?
O1' C4' H4'B 112.1 . . ?
C3' C4' H4'A 112.1 . . ?
C3' C4' H4'B 112.1 . . ?
H4'A C4' H4'B 109.7 . . ?
C6' C5' P2' 111.1(3) . . ?
C6' C5' C12' 114.8(4) . . ?
C6' C5' C18' 106.9(4) . . ?
C12' C5' P2' 100.9(3) . . ?
C12' C5' C18' 111.4(4) . . ?
C18' C5' P2' 111.8(3) . . ?
C7' C6' C5' 118.8(4) . . ?
C7' C6' C11' 118.1(4) . . ?
C11' C6' C5' 123.1(4) . . ?
C6' C7' H7' 119.6 . . ?
C8' C7' C6' 120.9(5) . . ?
C8' C7' H7' 119.6 . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' C7' 120.9(5) . . ?
C9' C8' H8' 119.6 . . ?
C8' C9' H9' 120.5 . . ?
C8' C9' C10' 119.0(5) . . ?
C10' C9' H9' 120.5 . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' C9' 120.6(5) . . ?
C11' C10' H10' 119.7 . . ?
C6' C11' H11' 119.8 . . ?
C10' C11' C6' 120.5(5) . . ?
C10' C11' H11' 119.8 . . ?
C13' C12' C5' 122.2(4) . . ?
C13' C12' C17' 117.5(4) . . ?
C17' C12' C5' 120.2(4) . . ?
C12' C13' H13' 119.4 . . ?
C14' C13' C12' 121.2(4) . . ?
C14' C13' H13' 119.4 . . ?
C13' C14' H14' 119.6 . . ?
C15' C14' C13' 120.9(5) . . ?
C15' C14' H14' 119.6 . . ?
C14' C15' H15' 120.7 . . ?
C16' C15' C14' 118.5(5) . . ?
C16' C15' H15' 120.7 . . ?
C15' C16' H16' 119.5 . . ?
C15' C16' C17' 121.0(5) . . ?
C17' C16' H16' 119.5 . . ?
C12' C17' H17' 119.6 . . ?
C16' C17' C12' 120.8(5) . . ?
C16' C17' H17' 119.6 . . ?
C19' C18' C5' 124.4(5) . . ?
C19' C18' C23' 118.2(5) . . ?
C23' C18' C5' 117.3(4) . . ?
C18' C19' H19' 119.7 . . ?
C18' C19' C20' 120.6(6) . . ?
C20' C19' H19' 119.7 . . ?
C19' C20' H20' 119.8 . . ?
C21' C20' C19' 120.5(6) . . ?
C21' C20' H20' 119.8 . . ?
C20' C21' H21' 120.0 . . ?
C20' C21' C22' 119.9(5) . . ?
C22' C21' H21' 120.0 . . ?
C21' C22' H22' 120.2 . . ?
C21' C22' C23' 119.6(6) . . ?
C23' C22' H22' 120.2 . . ?
C18' C23' H23' 119.4 . . ?
C22' C23' C18' 121.1(5) . . ?
C22' C23' H23' 119.4 . . ?
O25' C24' Mo' 178.2(5) . . ?
O27' C26' Mo' 174.8(6) . . ?
O29' C28' Mo' 178.5(5) . . ?
O31' C30' Mo' 178.5(6) . . ?
O33' C32' Mo' 177.5(7) . . ?
C24B MoB P2B 172.97(15) . . ?
C24B MoB C26B 90.01(19) . . ?
C24B MoB C28B 90.9(2) . . ?
C24B MoB C32B 85.5(2) . . ?
C26B MoB P2B 95.36(13) . . ?
C28B MoB P2B 93.61(13) . . ?
C28B MoB C26B 90.0(2) . . ?
C30B MoB P2B 83.87(14) . . ?
C30B MoB C24B 91.3(2) . . ?
C30B MoB C26B 173.8(2) . . ?
C30B MoB C28B 83.9(2) . . ?
C30B MoB C32B 88.4(2) . . ?
C32B MoB P2B 89.25(14) . . ?
C32B MoB C26B 97.8(2) . . ?
C32B MoB C28B 171.4(2) . . ?
O1B P2B MoB 114.56(13) . . ?
O1B P2B C3B 80.39(19) . . ?
O1B P2B C5B 106.33(18) . . ?
C3B P2B MoB 115.17(16) . . ?
C3B P2B C5B 105.6(2) . . ?
C5B P2B MoB 125.52(14) . . ?
C4B O1B P2B 95.3(3) . . ?
P2B C3B H3BA 114.4 . . ?
P2B C3B H3BB 114.4 . . ?
H3BA C3B H3BB 111.5 . . ?
C4B C3B P2B 85.8(3) . . ?
C4B C3B H3BA 114.4 . . ?
C4B C3B H3BB 114.4 . . ?
O1B C4B C3B 98.1(3) . . ?
O1B C4B H4BA 112.1 . . ?
O1B C4B H4BB 112.1 . . ?
C3B C4B H4BA 112.1 . . ?
C3B C4B H4BB 112.1 . . ?
H4BA C4B H4BB 109.8 . . ?
C6B C5B P2B 110.6(3) . . ?
C12B C5B P2B 112.1(3) . . ?
C12B C5B C6B 106.9(3) . . ?
C12B C5B C18B 112.1(4) . . ?
C18B C5B P2B 102.4(3) . . ?
C18B C5B C6B 112.8(4) . . ?
C7B C6B C5B 124.1(4) . . ?
C7B C6B C11B 117.9(4) . . ?
C11B C6B C5B 118.0(4) . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 120.7(5) . . ?
C8B C7B H7B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C9B C8B C7B 120.6(5) . . ?
C9B C8B H8B 119.7 . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B C8B 119.6(5) . . ?
C10B C9B H9B 120.2 . . ?
C9B C10B H10B 119.9 . . ?
C9B C10B C11B 120.2(5) . . ?
C11B C10B H10B 119.9 . . ?
C6B C11B H11B 119.5 . . ?
C10B C11B C6B 121.0(5) . . ?
C10B C11B H11B 119.5 . . ?
C13B C12B C5B 116.5(4) . . ?
C17B C12B C5B 125.3(4) . . ?
C17B C12B C13B 118.1(4) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B C12B 121.4(5) . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B H14B 120.1 . . ?
C13B C14B C15B 119.8(5) . . ?
C15B C14B H14B 120.1 . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B C14B 119.2(4) . . ?
C16B C15B H15B 120.4 . . ?
C15B C16B H16B 119.8 . . ?
C15B C16B C17B 120.5(5) . . ?
C17B C16B H16B 119.8 . . ?
C12B C17B C16B 121.1(5) . . ?
C12B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C19B C18B C5B 119.5(4) . . ?
C19B C18B C23B 118.3(4) . . ?
C23B C18B C5B 122.1(4) . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B C18B 120.6(4) . . ?
C20B C19B H19B 119.7 . . ?
C19B C20B H20B 119.4 . . ?
C19B C20B C21B 121.3(5) . . ?
C21B C20B H20B 119.4 . . ?
C20B C21B H21B 120.6 . . ?
C22B C21B C20B 118.8(4) . . ?
C22B C21B H21B 120.6 . . ?
C21B C22B H22B 119.6 . . ?
C21B C22B C23B 120.9(5) . . ?
C23B C22B H22B 119.6 . . ?
C18B C23B H23B 119.9 . . ?
C22B C23B C18B 120.2(4) . . ?
C22B C23B H23B 119.9 . . ?
O25B C24B MoB 176.6(5) . . ?
O27B C26B MoB 175.5(5) . . ?
O29B C28B MoB 174.3(4) . . ?
O31B C30B MoB 176.0(4) . . ?
O33B C32B MoB 173.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo P2 2.4999(12) . ?
Mo C24 2.005(5) . ?
Mo C26 2.071(5) . ?
Mo C28 2.052(5) . ?
Mo C30 2.032(5) . ?
Mo C32 2.050(5) . ?
P2 O1 1.661(3) . ?
P2 C3 1.845(5) . ?
P2 C5 1.895(5) . ?
O1 C4 1.467(6) . ?
O25 C24 1.153(7) . ?
O27 C26 1.136(6) . ?
O29 C28 1.143(6) . ?
O31 C30 1.140(6) . ?
O33 C32 1.133(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.548(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(6) . ?
C5 C12 1.546(6) . ?
C5 C18 1.549(6) . ?
C6 C7 1.400(7) . ?
C6 C11 1.416(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(7) . ?
C12 C17 1.393(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(7) . ?
C18 C23 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(7) . ?
C23 H23 0.9500 . ?
Mo' P2' 2.4926(13) . ?
Mo' C24' 2.025(5) . ?
Mo' C26' 2.037(6) . ?
Mo' C28' 2.049(6) . ?
Mo' C30' 2.036(6) . ?
Mo' C32' 2.023(7) . ?
P2' O1' 1.658(4) . ?
P2' C3' 1.841(5) . ?
P2' C5' 1.906(5) . ?
O1' C4' 1.471(6) . ?
O25' C24' 1.152(6) . ?
O27' C26' 1.149(8) . ?
O29' C28' 1.147(7) . ?
O31' C30' 1.147(8) . ?
O33' C32' 1.156(8) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C3' C4' 1.530(7) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' C6' 1.531(6) . ?
C5' C12' 1.536(6) . ?
C5' C18' 1.549(6) . ?
C6' C7' 1.392(7) . ?
C6' C11' 1.403(6) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.384(7) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.377(7) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.391(7) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.386(7) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.385(7) . ?
C12' C17' 1.406(6) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.385(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.384(7) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.379(8) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.381(7) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.380(7) . ?
C18' C23' 1.399(7) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.402(7) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.367(9) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.388(9) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.388(7) . ?
C23' H23' 0.9500 . ?
MoB P2B 2.4871(12) . ?
MoB C24B 2.028(5) . ?
MoB C26B 2.090(5) . ?
MoB C28B 2.047(5) . ?
MoB C30B 2.020(5) . ?
MoB C32B 2.046(6) . ?
P2B O1B 1.660(3) . ?
P2B C3B 1.844(5) . ?
P2B C5B 1.915(5) . ?
O1B C4B 1.463(6) . ?
O25B C24B 1.140(6) . ?
O27B C26B 1.126(6) . ?
O29B C28B 1.141(6) . ?
O31B C30B 1.152(6) . ?
O33B C32B 1.144(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.536(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.545(6) . ?
C5B C12B 1.536(6) . ?
C5B C18B 1.542(6) . ?
C6B C7B 1.384(7) . ?
C6B C11B 1.404(6) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.396(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.383(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.372(8) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.392(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.404(7) . ?
C12B C17B 1.376(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.383(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.393(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.389(7) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.390(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.389(6) . ?
C18B C23B 1.406(6) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.385(6) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.386(7) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.376(7) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.400(6) . ?
C23B H23B 0.9500 . ?
