#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/13/4031363.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_4031363
loop_
_publ_author_name
'Guidone, Stefano'
'Nahra, Fady'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Ruthenium indenylidene "1(st) generation" olefin metathesis
 catalysts containing triisopropyl phosphite.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              1520
_journal_page_last               1527
_journal_paper_doi               10.3762/bjoc.11.166
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C33 H25  P,0.25(C H2 Cl2)'
_chemical_formula_sum            'C33.25 H25.5 Cl0.5 P'
_chemical_formula_weight         473.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.848(4)
_cell_length_b                   25.980(5)
_cell_length_c                   10.209(2)
_cell_measurement_reflns_used    10982
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.1
_cell_volume                     4999.1(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            50745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1297P)²+2.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                7112
_reflns_number_total             9203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-166-S4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031363--4031365.cif.
;
_cod_original_cell_volume        4999.1(18)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_original_formula_sum        'C33.25 H25.50 Cl0.50 P'
_cod_database_code               4031363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 1.04897(7) 0.64173(5) 0.29771(14) 0.0331(3) Uani 1 1 d .
C1 C 0.9842(3) 0.63451(17) 0.1814(5) 0.0325(11) Uani 1 1 d .
C2 C 0.9111(2) 0.64207(17) 0.2096(6) 0.0326(11) Uani 1 1 d .
H2A H 0.8934 0.6562 0.2889 0.039 Uiso 1 1 calc R
C3 C 0.8692(3) 0.62611(18) 0.1061(5) 0.0326(12) Uani 1 1 d .
C4 C 0.9170(3) 0.60822(17) 0.0050(5) 0.0312(11) Uani 1 1 d .
C5 C 0.9048(3) 0.58537(18) -0.1180(6) 0.0399(13) Uani 1 1 d .
H5A H 0.8578 0.5815 -0.1499 0.048 Uiso 1 1 calc R
C6 C 0.9614(3) 0.56861(19) -0.1920(6) 0.0419(13) Uani 1 1 d .
H6A H 0.9530 0.5526 -0.2742 0.050 Uiso 1 1 calc R
C7 C 1.0314(3) 0.5750(2) -0.1470(6) 0.0448(14) Uani 1 1 d .
H7A H 1.0699 0.5638 -0.2000 0.054 Uiso 1 1 calc R
C8 C 1.0448(3) 0.59712(19) -0.0276(6) 0.0393(13) Uani 1 1 d .
H8A H 1.0923 0.6018 0.0013 0.047 Uiso 1 1 calc R
C9 C 0.9881(3) 0.61281(18) 0.0517(5) 0.0323(11) Uani 1 1 d .
C10 C 0.7911(3) 0.62868(18) 0.1065(5) 0.0350(12) Uani 1 1 d .
C11 C 0.7514(3) 0.63573(19) -0.0079(6) 0.0404(13) Uani 1 1 d .
H11A H 0.7748 0.6402 -0.0895 0.048 Uiso 1 1 calc R
C12 C 0.6778(3) 0.6361(2) -0.0025(7) 0.0498(15) Uani 1 1 d .
H12A H 0.6514 0.6410 -0.0808 0.060 Uiso 1 1 calc R
C13 C 0.6424(3) 0.6296(2) 0.1140(7) 0.0558(17) Uani 1 1 d .
H13A H 0.5920 0.6301 0.1164 0.067 Uiso 1 1 calc R
C14 C 0.6807(3) 0.6223(3) 0.2273(8) 0.0614(19) Uani 1 1 d .
H14A H 0.6569 0.6176 0.3084 0.074 Uiso 1 1 calc R
C15 C 0.7542(3) 0.6218(2) 0.2223(6) 0.0450(14) Uani 1 1 d .
H15A H 0.7800 0.6165 0.3011 0.054 Uiso 1 1 calc R
C16 C 1.0805(3) 0.58118(19) 0.3636(5) 0.0343(12) Uani 1 1 d .
C17 C 1.1104(3) 0.5770(2) 0.4874(6) 0.0408(13) Uani 1 1 d .
H17A H 1.1147 0.6066 0.5415 0.049 Uiso 1 1 calc R
C18 C 1.1342(3) 0.5293(2) 0.5322(7) 0.0559(17) Uani 1 1 d .
H18A H 1.1540 0.5261 0.6173 0.067 Uiso 1 1 calc R
C19 C 1.1286(3) 0.4867(2) 0.4513(7) 0.0480(15) Uani 1 1 d .
H19A H 1.1450 0.4543 0.4815 0.058 Uiso 1 1 calc R
C20 C 1.1000(3) 0.4906(2) 0.3296(7) 0.0464(15) Uani 1 1 d .
H20A H 1.0970 0.4611 0.2749 0.056 Uiso 1 1 calc R
C21 C 1.0750(3) 0.53807(18) 0.2850(6) 0.0406(13) Uani 1 1 d .
H21A H 1.0543 0.5407 0.2004 0.049 Uiso 1 1 calc R
C22 C 1.1266(3) 0.67479(18) 0.2373(6) 0.0370(12) Uani 1 1 d .
C23 C 1.1216(3) 0.7068(2) 0.1297(6) 0.0441(14) Uani 1 1 d .
H23A H 1.0776 0.7104 0.0851 0.053 Uiso 1 1 calc R
C24 C 1.1807(4) 0.7335(2) 0.0870(7) 0.0558(17) Uani 1 1 d .
H24A H 1.1772 0.7560 0.0139 0.067 Uiso 1 1 calc R
C25 C 1.2450(3) 0.7274(2) 0.1511(7) 0.0584(18) Uani 1 1 d .
H25A H 1.2858 0.7454 0.1210 0.070 Uiso 1 1 calc R
C26 C 1.2499(3) 0.6957(2) 0.2574(7) 0.0523(16) Uani 1 1 d .
H26A H 1.2940 0.6920 0.3016 0.063 Uiso 1 1 calc R
C27 C 1.1922(3) 0.6694(2) 0.3000(6) 0.0451(14) Uani 1 1 d .
H27A H 1.1964 0.6471 0.3732 0.054 Uiso 1 1 calc R
C28 C 1.0100(3) 0.67898(18) 0.4272(5) 0.0323(11) Uani 1 1 d .
C29 C 0.9730(3) 0.6552(2) 0.5291(6) 0.0441(14) Uani 1 1 d .
H29A H 0.9751 0.6189 0.5390 0.053 Uiso 1 1 calc R
C30 C 0.9333(3) 0.6844(2) 0.6162(6) 0.0491(15) Uani 1 1 d .
H30A H 0.9092 0.6684 0.6871 0.059 Uiso 1 1 calc R
C31 C 0.9290(3) 0.7373(2) 0.5983(6) 0.0495(15) Uani 1 1 d .
H31A H 0.9011 0.7574 0.6563 0.059 Uiso 1 1 calc R
C32 C 0.9650(3) 0.7608(2) 0.4973(6) 0.0458(14) Uani 1 1 d .
H32A H 0.9618 0.7970 0.4859 0.055 Uiso 1 1 calc R
C33 C 1.0054(3) 0.73204(19) 0.4132(6) 0.0391(13) Uani 1 1 d .
H33A H 1.0306 0.7486 0.3444 0.047 Uiso 1 1 calc R
P41 P 0.83432(7) 0.86016(5) 0.20195(14) 0.0332(3) Uani 1 1 d .
C41 C 0.8979(3) 0.87634(18) 0.3158(6) 0.0361(12) Uani 1 1 d .
C42 C 0.9720(3) 0.87241(18) 0.2937(6) 0.0355(12) Uani 1 1 d .
H42A H 0.9927 0.8576 0.2177 0.043 Uiso 1 1 calc R
C43 C 1.0099(3) 0.89273(18) 0.3963(5) 0.0340(12) Uani 1 1 d .
C44 C 0.9590(3) 0.91103(18) 0.4909(5) 0.0329(11) Uani 1 1 d .
C45 C 0.9670(3) 0.93397(19) 0.6138(5) 0.0392(13) Uani 1 1 d .
H45A H 1.0128 0.9405 0.6488 0.047 Uiso 1 1 calc R
C46 C 0.9060(4) 0.9471(2) 0.6842(6) 0.0495(15) Uani 1 1 d .
H46A H 0.9107 0.9634 0.7671 0.059 Uiso 1 1 calc R
C47 C 0.8389(4) 0.9368(2) 0.6355(6) 0.0520(16) Uani 1 1 d .
H47A H 0.7985 0.9458 0.6862 0.062 Uiso 1 1 calc R
C48 C 0.8294(3) 0.9138(2) 0.5163(6) 0.0431(13) Uani 1 1 d .
H48A H 0.7830 0.9071 0.4842 0.052 Uiso 1 1 calc R
C49 C 0.8894(3) 0.90036(19) 0.4421(6) 0.0360(12) Uani 1 1 d .
C50 C 1.0869(3) 0.89532(19) 0.4034(5) 0.0347(12) Uani 1 1 d .
C51 C 1.1233(3) 0.9377(2) 0.4506(6) 0.0396(13) Uani 1 1 d .
H51A H 1.0970 0.9660 0.4838 0.047 Uiso 1 1 calc R
C52 C 1.1964(3) 0.9402(2) 0.4510(6) 0.0479(15) Uani 1 1 d .
H52A H 1.2197 0.9702 0.4826 0.057 Uiso 1 1 calc R
C53 C 1.2361(3) 0.8983(2) 0.4045(6) 0.0468(14) Uani 1 1 d .
H53A H 1.2865 0.8992 0.4066 0.056 Uiso 1 1 calc R
C54 C 1.2010(3) 0.8558(2) 0.3556(6) 0.0408(13) Uani 1 1 d .
H54A H 1.2273 0.8277 0.3211 0.049 Uiso 1 1 calc R
C55 C 1.1283(3) 0.8539(2) 0.3568(5) 0.0389(13) Uani 1 1 d .
H55A H 1.1051 0.8239 0.3253 0.047 Uiso 1 1 calc R
C56 C 0.7912(3) 0.91373(19) 0.1232(5) 0.0345(12) Uani 1 1 d .
C57 C 0.7556(3) 0.9076(2) 0.0054(6) 0.0382(12) Uani 1 1 d .
H57A H 0.7529 0.8746 -0.0339 0.046 Uiso 1 1 calc R
C58 C 0.7243(3) 0.9491(2) -0.0551(6) 0.0430(13) Uani 1 1 d .
H58A H 0.6992 0.9444 -0.1350 0.052 Uiso 1 1 calc R
C59 C 0.7291(3) 0.9975(2) -0.0002(6) 0.0489(15) Uani 1 1 d .
H59A H 0.7089 1.0264 -0.0434 0.059 Uiso 1 1 calc R
C60 C 0.7636(3) 1.0037(2) 0.1179(6) 0.0513(15) Uani 1 1 d .
H60A H 0.7652 1.0366 0.1581 0.062 Uiso 1 1 calc R
C61 C 0.7960(3) 0.9620(2) 0.1784(6) 0.0438(14) Uani 1 1 d .
H61A H 0.8215 0.9667 0.2577 0.053 Uiso 1 1 calc R
C62 C 0.7645(3) 0.82093(18) 0.2707(5) 0.0358(12) Uani 1 1 d .
C63 C 0.7841(3) 0.7815(2) 0.3550(6) 0.0505(15) Uani 1 1 d .
H63A H 0.8325 0.7771 0.3781 0.061 Uiso 1 1 calc R
C64 C 0.7330(4) 0.7481(3) 0.4058(7) 0.0622(18) Uani 1 1 d .
H64A H 0.7467 0.7209 0.4626 0.075 Uiso 1 1 calc R
C65 C 0.6634(4) 0.7547(3) 0.3739(7) 0.0627(19) Uani 1 1 d .
H65A H 0.6287 0.7317 0.4076 0.075 Uiso 1 1 calc R
C66 C 0.6428(3) 0.7950(3) 0.2918(7) 0.0568(18) Uani 1 1 d .
H66A H 0.5941 0.7998 0.2711 0.068 Uiso 1 1 calc R
C67 C 0.6935(3) 0.8280(2) 0.2403(6) 0.0472(15) Uani 1 1 d .
H67A H 0.6796 0.8554 0.1843 0.057 Uiso 1 1 calc R
C68 C 0.8793(2) 0.82568(18) 0.0740(5) 0.0325(12) Uani 1 1 d .
C69 C 0.9092(3) 0.85241(19) -0.0296(5) 0.0370(12) Uani 1 1 d .
H69A H 0.8997 0.8881 -0.0399 0.044 Uiso 1 1 calc R
C70 C 0.9528(3) 0.8274(2) -0.1181(6) 0.0425(13) Uani 1 1 d .
H70A H 0.9729 0.8457 -0.1894 0.051 Uiso 1 1 calc R
C71 C 0.9669(3) 0.7755(2) -0.1024(6) 0.0436(14) Uani 1 1 d .
H71A H 0.9980 0.7586 -0.1615 0.052 Uiso 1 1 calc R
C72 C 0.9359(3) 0.7480(2) -0.0011(6) 0.0412(13) Uani 1 1 d .
H72A H 0.9449 0.7123 0.0085 0.049 Uiso 1 1 calc R
C73 C 0.8921(3) 0.77288(18) 0.0848(6) 0.0363(12) Uani 1 1 d .
H73A H 0.8699 0.7539 0.1531 0.044 Uiso 1 1 calc R
C81 C 0.5000 0.5000 0.8412(13) 0.078(3) Uani 1 2 d S
H81A H 0.4709 0.5224 0.7841 0.094 Uiso 1 1 calc R
H81B H 0.5291 0.4776 0.7841 0.094 Uiso 0.00 1 calc PR
Cl81 Cl 0.55573(10) 0.53805(8) 0.9361(3) 0.0858(7) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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'
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
C1 P1 C28 106.2(2) .
C1 P1 C22 113.1(3) .
C28 P1 C22 109.0(2) .
C1 P1 C16 113.3(2) .
C28 P1 C16 109.2(2) .
C22 P1 C16 105.9(2) .
C2 C1 C9 106.8(4) .
C2 C1 P1 122.3(4) .
C9 C1 P1 130.1(4) .
C3 C2 C1 110.9(5) .
C3 C2 H2A 124.5 .
C1 C2 H2A 124.5 .
C2 C3 C4 106.6(4) .
C2 C3 C10 123.7(5) .
C4 C3 C10 129.6(5) .
C5 C4 C9 119.1(5) .
C5 C4 C3 132.1(5) .
C9 C4 C3 108.6(4) .
C6 C5 C4 119.8(5) .
C6 C5 H5A 120.1 .
C4 C5 H5A 120.1 .
C5 C6 C7 120.7(5) .
C5 C6 H6A 119.7 .
C7 C6 H6A 119.7 .
C8 C7 C6 120.8(5) .
C8 C7 H7A 119.6 .
C6 C7 H7A 119.6 .
C7 C8 C9 119.7(5) .
C7 C8 H8A 120.2 .
C9 C8 H8A 120.2 .
C8 C9 C4 119.9(5) .
C8 C9 C1 133.1(5) .
C4 C9 C1 107.0(4) .
C15 C10 C11 117.5(5) .
C15 C10 C3 119.9(5) .
C11 C10 C3 122.6(5) .
C10 C11 C12 120.2(6) .
C10 C11 H11A 119.9 .
C12 C11 H11A 119.9 .
C13 C12 C11 121.2(6) .
C13 C12 H12A 119.4 .
C11 C12 H12A 119.4 .
C12 C13 C14 119.3(6) .
C12 C13 H13A 120.3 .
C14 C13 H13A 120.3 .
C15 C14 C13 119.7(7) .
C15 C14 H14A 120.2 .
C13 C14 H14A 120.2 .
C10 C15 C14 122.2(6) .
C10 C15 H15A 118.9 .
C14 C15 H15A 118.9 .
C21 C16 C17 119.7(5) .
C21 C16 P1 117.6(4) .
C17 C16 P1 122.6(4) .
C16 C17 C18 119.9(6) .
C16 C17 H17A 120.0 .
C18 C17 H17A 120.0 .
C19 C18 C17 119.4(6) .
C19 C18 H18A 120.3 .
C17 C18 H18A 120.3 .
C18 C19 C20 121.1(5) .
C18 C19 H19A 119.5 .
C20 C19 H19A 119.5 .
C19 C20 C21 119.8(6) .
C19 C20 H20A 120.1 .
C21 C20 H20A 120.1 .
C16 C21 C20 120.1(6) .
C16 C21 H21A 120.0 .
C20 C21 H21A 120.0 .
C23 C22 C27 118.9(5) .
C23 C22 P1 120.2(4) .
C27 C22 P1 120.9(4) .
C22 C23 C24 119.9(6) .
C22 C23 H23A 120.1 .
C24 C23 H23A 120.1 .
C23 C24 C25 119.9(6) .
C23 C24 H24A 120.1 .
C25 C24 H24A 120.1 .
C26 C25 C24 120.2(6) .
C26 C25 H25A 119.9 .
C24 C25 H25A 119.9 .
C27 C26 C25 120.3(6) .
C27 C26 H26A 119.8 .
C25 C26 H26A 119.8 .
C26 C27 C22 120.8(6) .
C26 C27 H27A 119.6 .
C22 C27 H27A 119.6 .
C33 C28 C29 119.0(5) .
C33 C28 P1 119.0(4) .
C29 C28 P1 121.0(4) .
C30 C29 C28 120.4(5) .
C30 C29 H29A 119.8 .
C28 C29 H29A 119.8 .
C29 C30 C31 119.2(6) .
C29 C30 H30A 120.4 .
C31 C30 H30A 120.4 .
C32 C31 C30 120.6(6) .
C32 C31 H31A 119.7 .
C30 C31 H31A 119.7 .
C31 C32 C33 120.1(5) .
C31 C32 H32A 119.9 .
C33 C32 H32A 119.9 .
C32 C33 C28 120.8(5) .
C32 C33 H33A 119.6 .
C28 C33 H33A 119.6 .
C41 P41 C56 115.2(2) .
C41 P41 C68 106.5(2) .
C56 P41 C68 105.9(2) .
C41 P41 C62 112.5(3) .
C56 P41 C62 106.3(2) .
C68 P41 C62 110.2(2) .
C42 C41 C49 106.5(5) .
C42 C41 P41 124.1(4) .
C49 C41 P41 129.2(4) .
C43 C42 C41 111.3(5) .
C43 C42 H42A 124.4 .
C41 C42 H42A 124.3 .
C42 C43 C44 106.9(4) .
C42 C43 C50 125.1(5) .
C44 C43 C50 128.0(5) .
C45 C44 C49 119.6(5) .
C45 C44 C43 132.1(5) .
C49 C44 C43 108.3(4) .
C44 C45 C46 118.5(5) .
C44 C45 H45A 120.7 .
C46 C45 H45A 120.7 .
C47 C46 C45 121.3(5) .
C47 C46 H46A 119.4 .
C45 C46 H46A 119.4 .
C48 C47 C46 121.6(6) .
C48 C47 H47A 119.2 .
C46 C47 H47A 119.2 .
C47 C48 C49 118.9(6) .
C47 C48 H48A 120.5 .
C49 C48 H48A 120.5 .
C48 C49 C44 120.1(5) .
C48 C49 C41 132.8(5) .
C44 C49 C41 107.0(4) .
C51 C50 C55 116.7(5) .
C51 C50 C43 123.3(5) .
C55 C50 C43 120.0(5) .
C50 C51 C52 122.3(5) .
C50 C51 H51A 118.8 .
C52 C51 H51A 118.8 .
C53 C52 C51 119.6(5) .
C53 C52 H52A 120.2 .
C51 C52 H52A 120.2 .
C54 C53 C52 119.1(5) .
C54 C53 H53A 120.4 .
C52 C53 H53A 120.4 .
C55 C54 C53 120.3(5) .
C55 C54 H54A 119.9 .
C53 C54 H54A 119.9 .
C54 C55 C50 121.9(5) .
C54 C55 H55A 119.1 .
C50 C55 H55A 119.1 .
C61 C56 C57 119.4(5) .
C61 C56 P41 119.4(4) .
C57 C56 P41 121.1(4) .
C58 C57 C56 120.6(5) .
C58 C57 H57A 119.7 .
C56 C57 H57A 119.7 .
C57 C58 C59 120.2(6) .
C57 C58 H58A 119.9 .
C59 C58 H58A 119.9 .
C58 C59 C60 119.5(5) .
C58 C59 H59A 120.3 .
C60 C59 H59A 120.3 .
C59 C60 C61 120.4(5) .
C59 C60 H60A 119.8 .
C61 C60 H60A 119.8 .
C56 C61 C60 120.0(5) .
C56 C61 H61A 120.0 .
C60 C61 H61A 120.0 .
C67 C62 C63 119.5(5) .
C67 C62 P41 122.8(4) .
C63 C62 P41 117.6(4) .
C62 C63 C64 120.3(6) .
C62 C63 H63A 119.8 .
C64 C63 H63A 119.8 .
C65 C64 C63 119.9(7) .
C65 C64 H64A 120.1 .
C63 C64 H64A 120.1 .
C64 C65 C66 120.3(6) .
C64 C65 H65A 119.8 .
C66 C65 H65A 119.8 .
C67 C66 C65 119.9(6) .
C67 C66 H66A 120.0 .
C65 C66 H66A 120.0 .
C62 C67 C66 119.9(6) .
C62 C67 H67A 120.0 .
C66 C67 H67A 120.0 .
C69 C68 C73 118.9(5) .
C69 C68 P41 119.8(4) .
C73 C68 P41 120.9(4) .
C68 C69 C70 120.3(5) .
C68 C69 H69A 119.9 .
C70 C69 H69A 119.9 .
C71 C70 C69 119.8(5) .
C71 C70 H70A 120.1 .
C69 C70 H70A 120.1 .
C70 C71 C72 120.5(5) .
C70 C71 H71A 119.8 .
C72 C71 H71A 119.8 .
C73 C72 C71 119.4(5) .
C73 C72 H72A 120.3 .
C71 C72 H72A 120.3 .
C72 C73 C68 121.1(5) .
C72 C73 H73A 119.5 .
C68 C73 H73A 119.5 .
Cl81 C81 Cl81 112.3(7) 2_665
Cl81 C81 H81A 109.2 2_665
Cl81 C81 H81A 109.2 .
Cl81 C81 H81B 109.2 2_665
Cl81 C81 H81B 109.2 .
H81A C81 H81B 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.713(5) .
P1 C28 1.795(5) .
P1 C22 1.805(5) .
P1 C16 1.811(5) .
C1 C2 1.422(7) .
C1 C9 1.441(7) .
C2 C3 1.382(7) .
C2 H2A 0.9500 .
C3 C4 1.447(7) .
C3 C10 1.475(7) .
C4 C5 1.407(7) .
C4 C9 1.428(7) .
C5 C6 1.376(8) .
C5 H5A 0.9500 .
C6 C7 1.407(8) .
C6 H6A 0.9500 .
C7 C8 1.372(8) .
C7 H7A 0.9500 .
C8 C9 1.401(7) .
C8 H8A 0.9500 .
C10 C15 1.384(8) .
C10 C11 1.399(7) .
C11 C12 1.388(8) .
C11 H11A 0.9500 .
C12 C13 1.375(9) .
C12 H12A 0.9500 .
C13 C14 1.376(10) .
C13 H13A 0.9500 .
C14 C15 1.385(8) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.382(7) .
C16 C17 1.388(8) .
C17 C18 1.393(8) .
C17 H17A 0.9500 .
C18 C19 1.385(9) .
C18 H18A 0.9500 .
C19 C20 1.359(9) .
C19 H19A 0.9500 .
C20 C21 1.397(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.381(8) .
C22 C27 1.399(8) .
C23 C24 1.384(8) .
C23 H23A 0.9500 .
C24 C25 1.386(9) .
C24 H24A 0.9500 .
C25 C26 1.366(9) .
C25 H25A 0.9500 .
C26 C27 1.356(8) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 C33 1.389(7) .
C28 C29 1.396(8) .
C29 C30 1.388(8) .
C29 H29A 0.9500 .
C30 C31 1.387(8) .
C30 H30A 0.9500 .
C31 C32 1.378(9) .
C31 H31A 0.9500 .
C32 C33 1.369(8) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
P41 C41 1.722(5) .
P41 C56 1.801(5) .
P41 C68 1.797(6) .
P41 C62 1.806(5) .
C41 C42 1.418(7) .
C41 C49 1.441(8) .
C42 C43 1.374(7) .
C42 H42A 0.9500 .
C43 C44 1.441(7) .
C43 C50 1.455(7) .
C44 C45 1.398(7) .
C44 C49 1.431(7) .
C45 C46 1.397(8) .
C45 H45A 0.9500 .
C46 C47 1.386(9) .
C46 H46A 0.9500 .
C47 C48 1.367(8) .
C47 H47A 0.9500 .
C48 C49 1.405(8) .
C48 H48A 0.9500 .
C50 C51 1.384(7) .
C50 C55 1.411(7) .
C51 C52 1.379(7) .
C51 H51A 0.9500 .
C52 C53 1.404(8) .
C52 H52A 0.9500 .
C53 C54 1.382(8) .
C53 H53A 0.9500 .
C54 C55 1.371(7) .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
C56 C61 1.377(7) .
C56 C57 1.386(8) .
C57 C58 1.376(7) .
C57 H57A 0.9500 .
C58 C59 1.380(8) .
C58 H58A 0.9500 .
C59 C60 1.379(8) .
C59 H59A 0.9500 .
C60 C61 1.389(8) .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C62 C67 1.385(7) .
C62 C63 1.388(8) .
C63 C64 1.396(9) .
C63 H63A 0.9500 .
C64 C65 1.361(10) .
C64 H64A 0.9500 .
C65 C66 1.396(10) .
C65 H65A 0.9500 .
C66 C67 1.387(8) .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C68 C69 1.385(7) .
C68 C73 1.397(7) .
C69 C70 1.384(7) .
C69 H69A 0.9500 .
C70 C71 1.383(8) .
C70 H70A 0.9500 .
C71 C72 1.385(8) .
C71 H71A 0.9500 .
C72 C73 1.367(8) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 Cl81 1.737(7) 2_665
C81 Cl81 1.737(7) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
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
C28 P1 C1 C2 -18.6(5)
C22 P1 C1 C2 -138.2(4)
C16 P1 C1 C2 101.2(4)
C28 P1 C1 C9 172.7(4)
C22 P1 C1 C9 53.2(5)
C16 P1 C1 C9 -67.4(5)
C9 C1 C2 C3 0.4(6)
P1 C1 C2 C3 -170.5(3)
C1 C2 C3 C4 -1.1(6)
C1 C2 C3 C10 179.5(4)
C2 C3 C4 C5 176.2(5)
C10 C3 C4 C5 -4.4(9)
C2 C3 C4 C9 1.3(5)
C10 C3 C4 C9 -179.3(5)
C9 C4 C5 C6 -1.0(7)
C3 C4 C5 C6 -175.5(5)
C4 C5 C6 C7 -1.2(7)
C5 C6 C7 C8 1.2(8)
C6 C7 C8 C9 1.1(8)
C7 C8 C9 C4 -3.3(7)
C7 C8 C9 C1 176.6(5)
C5 C4 C9 C8 3.3(7)
C3 C4 C9 C8 179.0(4)
C5 C4 C9 C1 -176.7(4)
C3 C4 C9 C1 -1.0(5)
C2 C1 C9 C8 -179.6(5)
P1 C1 C9 C8 -9.6(8)
C2 C1 C9 C4 0.4(5)
P1 C1 C9 C4 170.3(4)
C2 C3 C10 C15 -33.1(7)
C4 C3 C10 C15 147.5(5)
C2 C3 C10 C11 149.7(5)
C4 C3 C10 C11 -29.6(8)
C15 C10 C11 C12 0.6(8)
C3 C10 C11 C12 177.8(5)
C10 C11 C12 C13 -0.1(9)
C11 C12 C13 C14 -0.3(10)
C12 C13 C14 C15 0.2(10)
C11 C10 C15 C14 -0.7(8)
C3 C10 C15 C14 -178.0(5)
C13 C14 C15 C10 0.3(10)
C1 P1 C16 C21 26.5(5)
C28 P1 C16 C21 144.6(4)
C22 P1 C16 C21 -98.1(4)
C1 P1 C16 C17 -154.6(4)
C28 P1 C16 C17 -36.5(5)
C22 P1 C16 C17 80.8(5)
C21 C16 C17 C18 -0.6(8)
P1 C16 C17 C18 -179.5(4)
C16 C17 C18 C19 1.0(9)
C17 C18 C19 C20 -0.4(9)
C18 C19 C20 C21 -0.7(9)
C17 C16 C21 C20 -0.5(8)
P1 C16 C21 C20 178.5(4)
C19 C20 C21 C16 1.1(8)
C1 P1 C22 C23 23.0(5)
C28 P1 C22 C23 -94.9(5)
C16 P1 C22 C23 147.7(4)
C1 P1 C22 C27 -158.4(4)
C28 P1 C22 C27 83.7(5)
C16 P1 C22 C27 -33.7(5)
C27 C22 C23 C24 -1.1(8)
P1 C22 C23 C24 177.6(5)
C22 C23 C24 C25 1.0(9)
C23 C24 C25 C26 -0.9(9)
C24 C25 C26 C27 0.8(9)
C25 C26 C27 C22 -0.9(9)
C23 C22 C27 C26 1.0(8)
P1 C22 C27 C26 -177.6(5)
C1 P1 C28 C33 -80.2(4)
C22 P1 C28 C33 41.9(5)
C16 P1 C28 C33 157.3(4)
C1 P1 C28 C29 87.8(4)
C22 P1 C28 C29 -150.0(4)
C16 P1 C28 C29 -34.7(5)
C33 C28 C29 C30 -1.0(8)
P1 C28 C29 C30 -169.1(4)
C28 C29 C30 C31 1.9(9)
C29 C30 C31 C32 -1.4(9)
C30 C31 C32 C33 0.0(9)
C31 C32 C33 C28 0.8(9)
C29 C28 C33 C32 -0.3(8)
P1 C28 C33 C32 168.0(4)
C56 P41 C41 C42 -104.7(5)
C68 P41 C41 C42 12.4(5)
C62 P41 C41 C42 133.2(4)
C56 P41 C41 C49 68.6(5)
C68 P41 C41 C49 -174.3(5)
C62 P41 C41 C49 -53.5(5)
C49 C41 C42 C43 -0.7(6)
P41 C41 C42 C43 173.9(4)
C41 C42 C43 C44 0.0(6)
C41 C42 C43 C50 -179.1(5)
C42 C43 C44 C45 178.4(5)
C50 C43 C44 C45 -2.5(9)
C42 C43 C44 C49 0.7(5)
C50 C43 C44 C49 179.8(5)
C49 C44 C45 C46 -1.7(7)
C43 C44 C45 C46 -179.2(5)
C44 C45 C46 C47 1.4(8)
C45 C46 C47 C48 -0.7(9)
C46 C47 C48 C49 0.2(8)
C47 C48 C49 C44 -0.5(8)
C47 C48 C49 C41 -180.0(5)
C45 C44 C49 C48 1.3(7)
C43 C44 C49 C48 179.3(5)
C45 C44 C49 C41 -179.2(4)
C43 C44 C49 C41 -1.1(5)
C42 C41 C49 C48 -179.4(6)
P41 C41 C49 C48 6.4(9)
C42 C41 C49 C44 1.1(5)
P41 C41 C49 C44 -173.1(4)
C42 C43 C50 C51 138.7(6)
C44 C43 C50 C51 -40.2(8)
C42 C43 C50 C55 -39.2(8)
C44 C43 C50 C55 141.9(5)
C55 C50 C51 C52 0.8(9)
C43 C50 C51 C52 -177.0(6)
C50 C51 C52 C53 -1.2(10)
C51 C52 C53 C54 1.8(9)
C52 C53 C54 C55 -2.2(9)
C53 C54 C55 C50 2.0(9)
C51 C50 C55 C54 -1.2(8)
C43 C50 C55 C54 176.7(5)
C41 P41 C56 C61 -16.9(5)
C68 P41 C56 C61 -134.3(4)
C62 P41 C56 C61 108.4(5)
C41 P41 C56 C57 160.6(4)
C68 P41 C56 C57 43.1(5)
C62 P41 C56 C57 -74.1(5)
C61 C56 C57 C58 -1.1(8)
P41 C56 C57 C58 -178.6(4)
C56 C57 C58 C59 1.3(8)
C57 C58 C59 C60 -2.2(9)
C58 C59 C60 C61 2.9(9)
C57 C56 C61 C60 1.9(8)
P41 C56 C61 C60 179.4(4)
C59 C60 C61 C56 -2.8(9)
C41 P41 C62 C67 138.7(5)
C56 P41 C62 C67 11.7(5)
C68 P41 C62 C67 -102.6(5)
C41 P41 C62 C63 -42.8(5)
C56 P41 C62 C63 -169.8(4)
C68 P41 C62 C63 75.8(5)
C67 C62 C63 C64 1.9(9)
P41 C62 C63 C64 -176.6(5)
C62 C63 C64 C65 -0.7(10)
C63 C64 C65 C66 -0.8(10)
C64 C65 C66 C67 1.2(10)
C63 C62 C67 C66 -1.5(8)
P41 C62 C67 C66 177.0(4)
C65 C66 C67 C62 -0.1(9)
C41 P41 C68 C69 -87.9(4)
C56 P41 C68 C69 35.3(4)
C62 P41 C68 C69 149.9(4)
C41 P41 C68 C73 84.5(4)
C56 P41 C68 C73 -152.4(4)
C62 P41 C68 C73 -37.8(5)
C73 C68 C69 C70 -2.1(7)
P41 C68 C69 C70 170.4(4)
C68 C69 C70 C71 -0.4(8)
C69 C70 C71 C72 2.1(9)
C70 C71 C72 C73 -1.1(9)
C71 C72 C73 C68 -1.4(8)
C69 C68 C73 C72 3.1(8)
P41 C68 C73 C72 -169.4(4)
