#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:21:24 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714671.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_7714671
loop_
_publ_author_name
'Tsurusaki, Akihiro'
'Takechi, Shingo'
'Kamikawa, Ken'
_publ_section_title
;
 Diphosphene with a phosphineborane tether and its rhodium complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2929
_journal_page_last               2936
_journal_paper_doi               10.1039/d3dt03509c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H64 B P3'
_chemical_formula_sum            'C45 H64 B P3'
_chemical_formula_weight         708.68
_chemical_name_common            diphosphene
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_chemical_temperature_decomposition 410.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                102.317(4)
_cell_angle_beta                 101.497(4)
_cell_angle_gamma                100.4456(13)
_cell_formula_units_Z            2
_cell_length_a                   9.875(4)
_cell_length_b                   12.159(4)
_cell_length_c                   19.275(7)
_cell_measurement_reflns_used    5024
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0959
_cell_volume                     2154.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9741
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0679P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7426
_reflns_number_total             9741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03509c2.cif
_cod_data_source_block           PPBH3
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '137 \%C, decomp.'. The value '137 \%C, decomp.' was changed to
'410.15' -- it was converted from degrees Celsius (C) to kelvins (K).

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714671--7714672.cif.
;
_cod_original_cell_volume        2154.2(13)
_cod_database_code               7714671
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P2 P 0.28213(4) 0.03635(4) 0.25111(2) 0.02450(11) Uani 1 1 d . . . . .
P1 P 0.31013(4) -0.12028(4) 0.20036(2) 0.02492(11) Uani 1 1 d . . . . .
P3 P 0.59847(4) -0.18793(4) 0.39732(2) 0.02262(14) Uani 0.8957(14) 1 d . . P A 1
C28 C 0.35432(15) 0.12403(13) 0.19290(8) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.24176(15) -0.21124(13) 0.25788(8) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.31723(15) -0.18927(13) 0.33150(8) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.54257(15) 0.18138(13) 0.13557(8) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.6406 0.1951 0.1359 0.028 Uiso 1 1 calc R U . . .
C32 C 0.30710(16) 0.18259(13) 0.07991(8) 0.0239(3) Uani 1 1 d . . . . .
H32 H 0.2421 0.1978 0.0416 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4648(2) -0.1102(2) 0.36347(15) 0.0203(5) Uani 0.8957(14) 1 d . . P A 1
H7 H 0.4614 -0.0467 0.4044 0.024 Uiso 0.8957(14) 1 calc R U P A 1
H7A H 0.4945 -0.0750 0.3254 0.024 Uiso 0.8957(14) 1 calc R U P A 1
C5 C 0.07113(16) -0.36163(13) 0.27949(8) 0.0254(3) Uani 1 1 d . . . . .
H5 H -0.0117 -0.4231 0.2614 0.030 Uiso 1 1 calc R U . . .
C33 C 0.25736(15) 0.15280(13) 0.13763(8) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.13895(15) -0.33430(13) 0.35358(8) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.26221(15) -0.24833(13) 0.37845(8) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.3112 -0.2286 0.4287 0.028 Uiso 1 1 calc R U . . .
C29 C 0.50138(15) 0.15207(12) 0.19615(8) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.76536(17) -0.10256(17) 0.39158(12) 0.0220(4) Uani 0.8957(14) 1 d . . P A
1
C31 C 0.44739(16) 0.19123(13) 0.07546(8) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.08066(16) -0.40507(13) 0.40278(8) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.11763(16) -0.30405(14) 0.23027(8) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.8172(2) 0.00989(19) 0.43722(12) 0.0266(4) Uani 0.8957(14) 1 d . . P A 1
H19 H 0.7645 0.0407 0.4696 0.032 Uiso 0.8957(14) 1 calc R U P A 1
C34 C 0.62337(15) 0.15907(14) 0.26236(8) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.58034(17) 0.17542(14) 0.33544(8) 0.0287(4) Uani 1 1 d . . . . .
H35 H 0.5099 0.1065 0.3342 0.043 Uiso 1 1 calc R U . . .
H35A H 0.5393 0.2433 0.3433 0.043 Uiso 1 1 calc R U . . .
H35B H 0.6644 0.1870 0.3755 0.043 Uiso 1 1 calc R U . . .
C23 C 0.16480(19) -0.35724(16) 0.48282(9) 0.0343(4) Uani 1 1 d . . . . .
H23 H 0.2638 -0.3625 0.4869 0.051 Uiso 1 1 calc R U . . .
H23A H 0.1230 -0.4025 0.5130 0.051 Uiso 1 1 calc R U . . .
H23B H 0.1615 -0.2761 0.4999 0.051 Uiso 1 1 calc R U . . .
C22 C 0.09419(19) -0.53036(15) 0.37610(10) 0.0363(4) Uani 1 1 d . . . . .
H22 H 0.0392 -0.5629 0.3251 0.055 Uiso 1 1 calc R U . . .
H22A H 0.0576 -0.5770 0.4069 0.055 Uiso 1 1 calc R U . . .
H22B H 0.1944 -0.5309 0.3793 0.055 Uiso 1 1 calc R U . . .
C21 C -0.07554(17) -0.40296(16) 0.39807(10) 0.0330(4) Uani 1 1 d . . . . .
H21 H -0.0827 -0.3234 0.4174 0.049 Uiso 1 1 calc R U . . .
H21A H -0.1138 -0.4525 0.4270 0.049 Uiso 1 1 calc R U . . .
H21B H -0.1300 -0.4316 0.3468 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8457(2) -0.14616(17) 0.34564(12) 0.0282(4) Uani 0.8957(14) 1 d . . P A 1
H15 H 0.8124 -0.2225 0.3145 0.034 Uiso 0.8957(14) 1 calc R U P A 1
C18 C 0.9453(3) 0.0761(2) 0.43511(15) 0.0308(6) Uani 0.8957(14) 1 d . . P A 1
H18 H 0.9797 0.1525 0.4660 0.037 Uiso 0.8957(14) 1 calc R U P A 1
C36 C 0.68671(17) 0.05244(15) 0.24807(9) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.7652 0.0590 0.2900 0.046 Uiso 1 1 calc R U . . .
H36A H 0.7222 0.0479 0.2038 0.046 Uiso 1 1 calc R U . . .
H36B H 0.6131 -0.0176 0.2413 0.046 Uiso 1 1 calc R U . . .
C42 C 0.10510(16) 0.16195(15) 0.14252(9) 0.0308(4) Uani 1 1 d . . . . .
C17 C 1.0237(3) 0.0325(3) 0.3887(2) 0.0328(7) Uani 0.8957(14) 1 d . . P A 1
H17 H 1.1108 0.0790 0.3870 0.039 Uiso 0.8957(14) 1 calc R U P A 1
C38 C 0.49524(17) 0.22096(15) 0.00935(8) 0.0295(4) Uani 1 1 d . . . . .
C24 C 0.0378(2) -0.34845(15) 0.14861(9) 0.0369(4) Uani 1 1 d . . . . .
C37 C 0.74209(17) 0.26713(15) 0.27370(9) 0.0355(4) Uani 1 1 d . . . . .
H37 H 0.8171 0.2742 0.3173 0.053 Uiso 1 1 calc R U . . .
H37A H 0.7029 0.3361 0.2803 0.053 Uiso 1 1 calc R U . . .
H37B H 0.7818 0.2599 0.2307 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0220(2) -0.25464(18) 0.12024(11) 0.0531(6) Uani 1 1 d . . . . .
H25 H -0.0826 -0.2255 0.1508 0.080 Uiso 1 1 calc R U . . .
H25A H -0.0782 -0.2872 0.0695 0.080 Uiso 1 1 calc R U . . .
H25B H 0.0565 -0.1910 0.1222 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9749(3) -0.0784(2) 0.34502(15) 0.0334(6) Uani 0.8957(14) 1 d . . P A 1
H16 H 1.0299 -0.1093 0.3140 0.040 Uiso 0.8957(14) 1 calc R U P A 1
C8 C 0.55530(18) -0.32299(15) 0.32704(10) 0.0277(4) Uani 0.8957(14) 1 d . . P A
1
C13 C 0.5256(2) -0.42617(18) 0.34651(14) 0.0378(5) Uani 0.8957(14) 1 d . . P A 1
H13 H 0.5341 -0.4256 0.3966 0.045 Uiso 0.8957(14) 1 calc R U P A 1
C26 C -0.0890(2) -0.45177(17) 0.13429(10) 0.0457(5) Uani 1 1 d . . . . .
H26 H -0.1585 -0.4277 0.1605 0.069 Uiso 1 1 calc R U . . .
H26A H -0.0556 -0.5146 0.1516 0.069 Uiso 1 1 calc R U . . .
H26B H -0.1337 -0.4789 0.0816 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1396(2) -0.39253(18) 0.10407(10) 0.0542(6) Uani 1 1 d . . . . .
H27 H 0.0901 -0.4200 0.0520 0.081 Uiso 1 1 calc R U . . .
H27A H 0.1712 -0.4563 0.1210 0.081 Uiso 1 1 calc R U . . .
H27B H 0.2222 -0.3293 0.1109 0.081 Uiso 1 1 calc R U . . .
C44 C 0.00242(17) 0.04426(17) 0.12712(11) 0.0427(5) Uani 1 1 d . . . . .
H44 H 0.0071 -0.0057 0.0809 0.064 Uiso 1 1 calc R U . . .
H44A H -0.0946 0.0548 0.1235 0.064 Uiso 1 1 calc R U . . .
H44B H 0.0289 0.0082 0.1671 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1117(2) 0.23675(18) 0.21879(11) 0.0470(5) Uani 1 1 d . . . . .
H45 H 0.0158 0.2444 0.2219 0.070 Uiso 1 1 calc R U . . .
H45A H 0.1730 0.3136 0.2268 0.070 Uiso 1 1 calc R U . . .
H45B H 0.1504 0.1999 0.2563 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5418(4) -0.3248(3) 0.2535(2) 0.0371(9) Uani 0.8957(14) 1 d . . P A 1
H9 H 0.5594 -0.2543 0.2394 0.044 Uiso 0.8957(14) 1 calc R U P A 1
C43 C 0.04065(19) 0.22377(19) 0.08698(12) 0.0476(5) Uani 1 1 d . . . . .
H43 H 0.0223 0.1743 0.0372 0.071 Uiso 1 1 calc R U . . .
H43A H 0.1073 0.2969 0.0919 0.071 Uiso 1 1 calc R U . . .
H43B H -0.0488 0.2395 0.0965 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6477(2) 0.2138(3) 0.01134(12) 0.0475(7) Uani 0.869(4) 1 d . . P B 1
H39 H 0.6585 0.1361 0.0141 0.071 Uiso 0.869(4) 1 calc R U P B 1
H39A H 0.7116 0.2713 0.0544 0.071 Uiso 0.869(4) 1 calc R U P B 1
H39B H 0.6716 0.2292 -0.0332 0.071 Uiso 0.869(4) 1 calc R U P B 1
B1 B 0.6129(2) -0.2046(3) 0.49542(13) 0.0360(5) Uani 0.8957(14) 1 d . . P A 1
H1 H 0.5142(13) -0.2655(12) 0.4970(2) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
H1A H 0.6251(15) -0.1178(11) 0.5338(5) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
H1B H 0.7078(14) -0.2401(12) 0.5126(4) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
C40 C 0.4841(3) 0.34651(19) 0.00973(13) 0.0480(7) Uani 0.869(4) 1 d . . P B 1
H40 H 0.5497 0.4002 0.0539 0.072 Uiso 0.869(4) 1 calc R U P B 1
H40A H 0.3867 0.3535 0.0093 0.072 Uiso 0.869(4) 1 calc R U P B 1
H40B H 0.5090 0.3653 -0.0338 0.072 Uiso 0.869(4) 1 calc R U P B 1
C41 C 0.3992(2) 0.1401(2) -0.06139(10) 0.0404(6) Uani 0.869(4) 1 d . . P B 1
H41 H 0.4274 0.1628 -0.1032 0.061 Uiso 0.869(4) 1 calc R U P B 1
H41A H 0.3005 0.1447 -0.0635 0.061 Uiso 0.869(4) 1 calc R U P B 1
H41B H 0.4077 0.0605 -0.0632 0.061 Uiso 0.869(4) 1 calc R U P B 1
C12 C 0.4830(2) -0.53112(18) 0.29266(16) 0.0513(6) Uani 0.8957(14) 1 d . . P A 1
H12 H 0.4616 -0.6017 0.3063 0.062 Uiso 0.8957(14) 1 calc R U P A 1
C10 C 0.5022(2) -0.4310(2) 0.20035(13) 0.0485(6) Uani 0.8957(14) 1 d . . P A 1
H10 H 0.4962 -0.4325 0.1503 0.058 Uiso 0.8957(14) 1 calc R U P A 1
C11 C 0.4719(2) -0.53334(19) 0.22029(15) 0.0533(6) Uani 0.8957(14) 1 d . . P A 1
H11 H 0.4433 -0.6052 0.1840 0.064 Uiso 0.8957(14) 1 calc R U P A 1
P4 P 0.5908(5) -0.2301(4) 0.3357(2) 0.0341(14) Uiso 0.1043(14) 1 d . . P A 2
C48 C 0.5989(17) 0.3313(13) 0.0328(9) 0.045(4) Uiso 0.131(4) 1 d . . P B 2
H48 H 0.5621 0.3893 0.0625 0.068 Uiso 0.131(4) 1 calc R U P B 2
H48A H 0.6167 0.3563 -0.0103 0.068 Uiso 0.131(4) 1 calc R U P B 2
H48B H 0.6878 0.3228 0.0621 0.068 Uiso 0.131(4) 1 calc R U P B 2
C47 C 0.5873(19) 0.1223(16) -0.0171(9) 0.052(5) Uiso 0.131(4) 1 d . . P B 2
H47 H 0.6238 0.1380 -0.0586 0.078 Uiso 0.131(4) 1 calc R U P B 2
H47A H 0.5247 0.0446 -0.0319 0.078 Uiso 0.131(4) 1 calc R U P B 2
H47B H 0.6670 0.1271 0.0238 0.078 Uiso 0.131(4) 1 calc R U P B 2
C46 C 0.378(2) 0.2160(19) -0.0548(10) 0.060(5) Uiso 0.131(4) 1 d . . P B 2
H46 H 0.3361 0.2827 -0.0433 0.090 Uiso 0.131(4) 1 calc R U P B 2
H46A H 0.3051 0.1443 -0.0653 0.090 Uiso 0.131(4) 1 calc R U P B 2
H46B H 0.4167 0.2179 -0.0977 0.090 Uiso 0.131(4) 1 calc R U P B 2
C50 C 0.7612(12) -0.1273(12) 0.3623(7) 0.020(3) Uiso 0.1043(14) 1 d G U P A 2
C51 C 0.8499(16) -0.1546(11) 0.3168(7) 0.024(3) Uiso 0.1043(14) 1 d G U P A 2
H51 H 0.8204 -0.2238 0.2783 0.028 Uiso 0.1043(14) 1 calc R U P A 2
C52 C 0.9816(16) -0.0807(17) 0.3277(10) 0.015(4) Uiso 0.1043(14) 1 d G U P A 2
H52 H 1.0423 -0.0993 0.2966 0.018 Uiso 0.1043(14) 1 calc R U P A 2
C53 C 1.0248(18) 0.0206(17) 0.3841(13) 0.021(5) Uiso 0.1043(14) 1 d G U P A 2
H53 H 1.1148 0.0712 0.3915 0.026 Uiso 0.1043(14) 1 calc R U P A 2
C54 C 0.936(2) 0.0479(14) 0.4295(11) 0.027(4) Uiso 0.1043(14) 1 d G U P A 2
H54 H 0.9655 0.1172 0.4680 0.032 Uiso 0.1043(14) 1 calc R U P A 2
C55 C 0.8043(16) -0.0260(14) 0.4186(8) 0.020(4) Uiso 0.1043(14) 1 d G U P A 2
H55 H 0.7437 -0.0073 0.4497 0.024 Uiso 0.1043(14) 1 calc R U P A 2
C56 C 0.5869(18) -0.3014(15) 0.4089(9) 0.036(4) Uiso 0.1043(14) 1 d . . P A 2
C57 C 0.535(2) -0.4200(17) 0.3889(11) 0.037(4) Uiso 0.1043(14) 1 d . . P A 2
H57 H 0.5013 -0.4607 0.3386 0.044 Uiso 0.1043(14) 1 calc R U P A 2
C58 C 0.533(2) -0.4803(18) 0.4441(11) 0.049(5) Uiso 0.1043(14) 1 d . . P A 2
H58 H 0.4997 -0.5621 0.4310 0.058 Uiso 0.1043(14) 1 calc R U P A 2
C59 C 0.579(2) -0.4225(19) 0.5140(12) 0.057(5) Uiso 0.1043(14) 1 d . . P A 2
H59 H 0.5703 -0.4618 0.5511 0.068 Uiso 0.1043(14) 1 calc R U P A 2
C60 C 0.634(3) -0.313(2) 0.5316(14) 0.066(6) Uiso 0.1043(14) 1 d . . P A 2
H60 H 0.6659 -0.2732 0.5821 0.079 Uiso 0.1043(14) 1 calc R U P A 2
C61 C 0.648(3) -0.249(3) 0.4771(15) 0.065(8) Uiso 0.1043(14) 1 d . . P A 2
H61 H 0.7009 -0.1706 0.4908 0.078 Uiso 0.1043(14) 1 calc R U P A 2
B2 B 0.546(4) -0.345(3) 0.240(2) 0.028(8) Uiso 0.1043(14) 1 d . . P A 2
H2A H 0.442(11) -0.409(8) 0.232(3) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
H2B H 0.635(11) -0.393(8) 0.238(3) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
H2C H 0.537(12) -0.299(6) 0.194(4) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
C49 C 0.476(3) -0.131(3) 0.3471(16) 0.035(8) Uiso 0.1043(14) 1 d . . P A 2
H49 H 0.5077 -0.0822 0.3981 0.043 Uiso 0.1043(14) 1 calc R U P A 2
H49A H 0.4879 -0.0801 0.3142 0.043 Uiso 0.1043(14) 1 calc R U P A 2
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'
B B 0.0013 0.0007 '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'
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
C28 P2 P1 98.73(5) . . ?
C1 P1 P2 100.39(6) . . ?
C8 P3 C14 107.49(9) . . ?
C8 P3 C7 103.68(10) . . ?
C14 P3 C7 103.79(10) . . ?
C8 P3 B1 114.77(11) . . ?
C14 P3 B1 109.91(9) . . ?
C7 P3 B1 116.29(13) . . ?
C29 C28 C33 118.86(13) . . ?
C29 C28 P2 121.79(11) . . ?
C33 C28 P2 118.97(11) . . ?
C2 C1 C6 118.50(13) . . ?
C2 C1 P1 118.61(11) . . ?
C6 C1 P1 122.88(11) . . ?
C3 C2 C1 120.31(13) . . ?
C3 C2 C7 115.84(15) . . ?
C1 C2 C7 123.67(15) . . ?
C3 C2 C49 122.3(12) . . ?
C1 C2 C49 114.4(11) . . ?
C31 C30 C29 123.10(14) . . ?
C31 C32 C33 123.22(14) . . ?
C2 C7 P3 112.43(16) . . ?
C4 C5 C6 123.78(14) . . ?
C32 C33 C28 117.87(13) . . ?
C32 C33 C42 118.81(13) . . ?
C28 C33 C42 123.12(13) . . ?
C3 C4 C5 117.49(13) . . ?
C3 C4 C20 122.79(13) . . ?
C5 C4 C20 119.59(13) . . ?
C4 C3 C2 121.67(14) . . ?
C30 C29 C28 118.00(13) . . ?
C30 C29 C34 116.05(13) . . ?
C28 C29 C34 125.89(13) . . ?
C15 C14 C19 118.79(16) . . ?
C15 C14 P3 122.49(15) . . ?
C19 C14 P3 118.67(14) . . ?
C30 C31 C32 116.94(13) . . ?
C30 C31 C38 121.90(14) . . ?
C32 C31 C38 120.94(14) . . ?
C23 C20 C21 108.81(13) . . ?
C23 C20 C4 111.49(13) . . ?
C21 C20 C4 109.90(13) . . ?
C23 C20 C22 108.42(14) . . ?
C21 C20 C22 110.02(13) . . ?
C4 C20 C22 108.18(13) . . ?
C5 C6 C1 117.87(13) . . ?
C5 C6 C24 118.30(13) . . ?
C1 C6 C24 123.74(13) . . ?
C18 C19 C14 119.97(18) . . ?
C35 C34 C36 110.67(13) . . ?
C35 C34 C37 104.35(13) . . ?
C36 C34 C37 107.98(13) . . ?
C35 C34 C29 113.76(13) . . ?
C36 C34 C29 110.46(13) . . ?
C37 C34 C29 109.28(13) . . ?
C14 C15 C16 120.19(18) . . ?
C17 C18 C19 120.8(2) . . ?
C44 C42 C43 106.64(15) . . ?
C44 C42 C45 110.22(15) . . ?
C43 C42 C45 106.30(16) . . ?
C44 C42 C33 113.24(14) . . ?
C43 C42 C33 111.18(14) . . ?
C45 C42 C33 109.01(13) . . ?
C16 C17 C18 119.43(19) . . ?
C48 C38 C46 112.0(10) . . ?
C41 C38 C39 108.81(17) . . ?
C48 C38 C31 109.9(6) . . ?
C46 C38 C31 115.5(7) . . ?
C41 C38 C31 110.28(14) . . ?
C39 C38 C31 112.54(14) . . ?
C41 C38 C40 108.53(17) . . ?
C39 C38 C40 108.10(17) . . ?
C31 C38 C40 108.49(14) . . ?
C48 C38 C47 104.7(9) . . ?
C46 C38 C47 108.6(10) . . ?
C31 C38 C47 105.3(6) . . ?
C25 C24 C26 106.52(16) . . ?
C25 C24 C27 111.04(16) . . ?
C26 C24 C27 106.20(15) . . ?
C25 C24 C6 111.54(15) . . ?
C26 C24 C6 112.51(13) . . ?
C27 C24 C6 108.91(16) . . ?
C17 C16 C15 120.8(2) . . ?
C13 C8 C9 119.5(2) . . ?
C13 C8 P3 119.01(16) . . ?
C9 C8 P3 121.37(19) . . ?
C8 C13 C12 120.0(2) . . ?
C8 C9 C10 119.7(3) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 119.8(2) . . ?
C49 P4 C56 105.2(11) . . ?
C49 P4 C50 99.7(11) . . ?
C56 P4 C50 106.0(7) . . ?
C49 P4 B2 117.3(15) . . ?
C56 P4 B2 110.9(13) . . ?
C50 P4 B2 116.4(12) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P4 113.1(9) . . ?
C55 C50 P4 126.8(9) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C61 C56 C57 120(2) . . ?
C61 C56 P4 122.6(17) . . ?
C57 C56 P4 117.1(14) . . ?
C56 C57 C58 119.3(18) . . ?
C59 C58 C57 120(2) . . ?
C59 C58 C59 79.8(16) . 2_646 ?
C57 C58 C59 146.5(17) . 2_646 ?
C60 C59 C58 120(2) . . ?
C60 C59 C58 134(2) . 2_646 ?
C58 C59 C58 100.2(16) . 2_646 ?
C59 C60 C61 122(2) . . ?
C56 C61 C60 118(2) . . ?
C2 C49 P4 115.1(17) . . ?
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
P2 C28 1.8593(15) . ?
P2 P1 2.0406(8) . ?
P1 C1 1.8598(15) . ?
P3 C8 1.8111(19) . ?
P3 C14 1.8185(18) . ?
P3 C7 1.853(3) . ?
P3 B1 1.924(2) . ?
C28 C29 1.416(2) . ?
C28 C33 1.431(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.429(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.520(3) . ?
C2 C49 1.54(3) . ?
C30 C31 1.381(2) . ?
C30 C29 1.404(2) . ?
C32 C31 1.391(2) . ?
C32 C33 1.391(2) . ?
C5 C4 1.391(2) . ?
C5 C6 1.393(2) . ?
C33 C42 1.547(2) . ?
C4 C3 1.377(2) . ?
C4 C20 1.535(2) . ?
C29 C34 1.546(2) . ?
C14 C15 1.388(3) . ?
C14 C19 1.400(3) . ?
C31 C38 1.534(2) . ?
C20 C23 1.529(2) . ?
C20 C21 1.532(2) . ?
C20 C22 1.539(2) . ?
C6 C24 1.542(2) . ?
C19 C18 1.384(3) . ?
C34 C35 1.534(2) . ?
C34 C36 1.536(2) . ?
C34 C37 1.538(2) . ?
C15 C16 1.392(3) . ?
C18 C17 1.380(3) . ?
C42 C44 1.529(2) . ?
C42 C43 1.536(3) . ?
C42 C45 1.537(3) . ?
C17 C16 1.370(3) . ?
C38 C48 1.453(15) . ?
C38 C46 1.497(18) . ?
C38 C41 1.516(3) . ?
C38 C39 1.518(3) . ?
C38 C40 1.549(3) . ?
C38 C47 1.687(17) . ?
C24 C25 1.526(3) . ?
C24 C26 1.538(2) . ?
C24 C27 1.542(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.392(4) . ?
C13 C12 1.396(3) . ?
C9 C10 1.400(4) . ?
C12 C11 1.371(4) . ?
C10 C11 1.379(3) . ?
P4 C49 1.80(3) . ?
P4 C56 1.810(17) . ?
P4 C50 1.811(12) . ?
P4 B2 1.98(4) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C56 C61 1.30(3) . ?
C56 C57 1.38(3) . ?
C57 C58 1.42(3) . ?
C58 C59 1.32(3) . ?
C58 C59 1.89(3) 2_646 ?
C59 C60 1.28(3) . ?
C59 C58 1.89(3) 2_646 ?
C60 C61 1.45(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C28 C29 -71.19(12) . . . . ?
P1 P2 C28 C33 101.66(12) . . . . ?
P2 P1 C1 C2 -66.36(12) . . . . ?
P2 P1 C1 C6 114.99(13) . . . . ?
C6 C1 C2 C3 -7.3(2) . . . . ?
P1 C1 C2 C3 173.95(11) . . . . ?
C6 C1 C2 C7 167.54(17) . . . . ?
P1 C1 C2 C7 -11.2(2) . . . . ?
C6 C1 C2 C49 153.4(11) . . . . ?
P1 C1 C2 C49 -25.3(12) . . . . ?
C3 C2 C7 P3 56.9(2) . . . . ?
C1 C2 C7 P3 -118.14(17) . . . . ?
C8 P3 C7 C2 42.04(19) . . . . ?
C14 P3 C7 C2 154.27(16) . . . . ?
B1 P3 C7 C2 -84.91(19) . . . . ?
C31 C32 C33 C28 -3.3(2) . . . . ?
C31 C32 C33 C42 171.76(14) . . . . ?
C29 C28 C33 C32 14.3(2) . . . . ?
P2 C28 C33 C32 -158.77(12) . . . . ?
C29 C28 C33 C42 -160.54(14) . . . . ?
P2 C28 C33 C42 26.4(2) . . . . ?
C6 C5 C4 C3 -2.7(2) . . . . ?
C6 C5 C4 C20 -178.66(14) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C20 C4 C3 C2 176.50(14) . . . . ?
C1 C2 C3 C4 4.4(2) . . . . ?
C7 C2 C3 C4 -170.89(17) . . . . ?
C49 C2 C3 C4 -154.8(11) . . . . ?
C31 C30 C29 C28 4.3(2) . . . . ?
C31 C30 C29 C34 -173.03(14) . . . . ?
C33 C28 C29 C30 -14.7(2) . . . . ?
P2 C28 C29 C30 158.11(11) . . . . ?
C33 C28 C29 C34 162.26(14) . . . . ?
P2 C28 C29 C34 -24.9(2) . . . . ?
C8 P3 C14 C15 -6.74(17) . . . . ?
C7 P3 C14 C15 -116.16(17) . . . . ?
B1 P3 C14 C15 118.80(17) . . . . ?
C8 P3 C14 C19 175.69(15) . . . . ?
C7 P3 C14 C19 66.26(18) . . . . ?
B1 P3 C14 C19 -58.78(18) . . . . ?
C29 C30 C31 C32 6.5(2) . . . . ?
C29 C30 C31 C38 -178.72(14) . . . . ?
C33 C32 C31 C30 -7.0(2) . . . . ?
C33 C32 C31 C38 178.19(14) . . . . ?
C3 C4 C20 C23 7.5(2) . . . . ?
C5 C4 C20 C23 -176.79(14) . . . . ?
C3 C4 C20 C21 128.21(16) . . . . ?
C5 C4 C20 C21 -56.05(19) . . . . ?
C3 C4 C20 C22 -111.66(17) . . . . ?
C5 C4 C20 C22 64.08(18) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C24 176.15(15) . . . . ?
C2 C1 C6 C5 5.3(2) . . . . ?
P1 C1 C6 C5 -176.02(12) . . . . ?
C2 C1 C6 C24 -170.97(15) . . . . ?
P1 C1 C6 C24 7.7(2) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
P3 C14 C19 C18 178.74(17) . . . . ?
C30 C29 C34 C35 156.47(13) . . . . ?
C28 C29 C34 C35 -20.6(2) . . . . ?
C30 C29 C34 C36 -78.36(16) . . . . ?
C28 C29 C34 C36 104.58(17) . . . . ?
C30 C29 C34 C37 40.30(18) . . . . ?
C28 C29 C34 C37 -136.76(15) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
P3 C14 C15 C16 -177.99(17) . . . . ?
C14 C19 C18 C17 -0.3(3) . . . . ?
C32 C33 C42 C44 110.52(17) . . . . ?
C28 C33 C42 C44 -74.7(2) . . . . ?
C32 C33 C42 C43 -9.5(2) . . . . ?
C28 C33 C42 C43 165.26(15) . . . . ?
C32 C33 C42 C45 -126.39(16) . . . . ?
C28 C33 C42 C45 48.4(2) . . . . ?
C19 C18 C17 C16 -1.1(3) . . . . ?
C30 C31 C38 C48 -58.4(7) . . . . ?
C32 C31 C38 C48 116.1(7) . . . . ?
C30 C31 C38 C46 173.7(10) . . . . ?
C32 C31 C38 C46 -11.8(10) . . . . ?
C30 C31 C38 C41 133.16(18) . . . . ?
C32 C31 C38 C41 -52.3(2) . . . . ?
C30 C31 C38 C39 11.5(2) . . . . ?
C32 C31 C38 C39 -173.99(17) . . . . ?
C30 C31 C38 C40 -108.10(18) . . . . ?
C32 C31 C38 C40 66.4(2) . . . . ?
C30 C31 C38 C47 53.8(7) . . . . ?
C32 C31 C38 C47 -131.6(7) . . . . ?
C5 C6 C24 C25 121.40(18) . . . . ?
C1 C6 C24 C25 -62.3(2) . . . . ?
C5 C6 C24 C26 1.8(2) . . . . ?
C1 C6 C24 C26 178.05(16) . . . . ?
C5 C6 C24 C27 -115.70(17) . . . . ?
C1 C6 C24 C27 60.6(2) . . . . ?
C18 C17 C16 C15 1.7(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C14 P3 C8 C13 127.39(15) . . . . ?
C7 P3 C8 C13 -123.10(16) . . . . ?
B1 P3 C8 C13 4.80(19) . . . . ?
C14 P3 C8 C9 -57.2(2) . . . . ?
C7 P3 C8 C9 52.3(2) . . . . ?
B1 P3 C8 C9 -179.8(2) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
P3 C8 C13 C12 175.84(16) . . . . ?
C13 C8 C9 C10 -1.8(4) . . . . ?
P3 C8 C9 C10 -177.2(2) . . . . ?
C8 C13 C12 C11 0.8(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C13 C12 C11 C10 -0.3(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C49 P4 C50 C51 -137.4(12) . . . . ?
C56 P4 C50 C51 113.6(9) . . . . ?
B2 P4 C50 C51 -10.2(16) . . . . ?
C49 P4 C50 C55 38.9(15) . . . . ?
C56 P4 C50 C55 -70.1(12) . . . . ?
B2 P4 C50 C55 166.1(16) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
P4 C50 C51 C52 176.6(13) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
P4 C50 C55 C54 -176.1(14) . . . . ?
C49 P4 C56 C61 -71(2) . . . . ?
C50 P4 C56 C61 34(2) . . . . ?
B2 P4 C56 C61 161(2) . . . . ?
C49 P4 C56 C57 118.6(17) . . . . ?
C50 P4 C56 C57 -136.3(14) . . . . ?
B2 P4 C56 C57 -9(2) . . . . ?
C61 C56 C57 C58 8(3) . . . . ?
P4 C56 C57 C58 178.4(14) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C56 C57 C58 C59 121(3) . . . 2_646 ?
C57 C58 C59 C60 -5(3) . . . . ?
C59 C58 C59 C60 -156(3) 2_646 . . . ?
C57 C58 C59 C58 151(2) . . . 2_646 ?
C59 C58 C59 C58 -0.001(2) 2_646 . . 2_646 ?
C58 C59 C60 C61 0(4) . . . . ?
C58 C59 C60 C61 -146(2) 2_646 . . . ?
C57 C56 C61 C60 -13(3) . . . . ?
P4 C56 C61 C60 177.7(17) . . . . ?
C59 C60 C61 C56 9(4) . . . . ?
C3 C2 C49 P4 71.4(17) . . . . ?
C1 C2 C49 P4 -89.0(18) . . . . ?
C56 P4 C49 C2 -68.4(19) . . . . ?
C50 P4 C49 C2 -178.1(16) . . . . ?
B2 P4 C49 C2 55(2) . . . . ?
