#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221123
loop_
_publ_author_name
'Shawkataly, Omar bin'
'Thangadurai, Daniel T.'
'Pankhi, Mohd. Aslam A.'
'Shahinoor Dulal Islam, S. M.'
'Fun, Hoong-Kun'
_publ_section_title
'[1,3-Bis(diphenylphosphino)pentane-κ²P,P']tetracarbonylchromium(0)'
_journal_coeditor_code           KJ2106
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m250
_journal_page_last               m251
_journal_paper_doi               10.1107/S1600536809001202
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr (C29 H30 P2) (C O)4]'
_chemical_formula_moiety         'C33 H30 Cr1 O4 P2'
_chemical_formula_sum            'C33 H30 Cr O4 P2'
_chemical_formula_weight         604.51
_chemical_name_systematic
;
[2,4-Bis(diphenylphosphino)pentane-
κ²P,P']tetracarbonylchromium(0)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   13.3013(2)
_cell_length_b                   14.2333(2)
_cell_length_c                   15.6694(3)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2
_cell_volume                     2966.55(8)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24593
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.8659
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.295
_refine_ls_abs_structure_details 'Flack (1983), 3256 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6364
_reflns_number_total             7364
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kj2106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221123
_cod_database_fobs_code          2221123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.21688(2) 0.11992(2) 0.931300(16) 0.03170(7) Uani d . 1 . .
P P2 0.33880(3) 0.10714(3) 0.82130(3) 0.03095(10) Uani d . 1 . .
P P3 0.10424(3) 0.01926(3) 0.85607(3) 0.03203(10) Uani d . 1 . .
O O1 0.35830(13) 0.24334(14) 1.02996(12) 0.0745(5) Uani d . 1 . .
O O2 0.07737(12) 0.14004(13) 1.08126(9) 0.0648(5) Uani d . 1 . .
O O3 0.29780(14) -0.05494(12) 1.01576(10) 0.0644(4) Uani d . 1 . .
O O4 0.11867(14) 0.29523(11) 0.85872(12) 0.0696(5) Uani d . 1 . .
C C1 0.30535(15) 0.19547(15) 0.99132(13) 0.0448(5) Uani d . 1 . .
C C2 0.12769(14) 0.13194(15) 1.02249(12) 0.0434(5) Uani d . 1 . .
C C3 0.26815(15) 0.01112(15) 0.98236(11) 0.0417(4) Uani d . 1 . .
C C4 0.15612(16) 0.22871(15) 0.88349(12) 0.0436(5) Uani d . 1 . .
C C5 0.01810(14) 0.06112(14) 0.77239(11) 0.0382(4) Uani d . 1 . .
C C6 0.05328(15) 0.12712(14) 0.71520(12) 0.0425(4) Uani d . 1 . .
H H6 0.1137 0.1577 0.7262 0.051 Uiso calc R 1 . .
C C7 0.00026(19) 0.14868(16) 0.64175(14) 0.0573(6) Uani d . 1 . .
H H7 0.0263 0.1915 0.6028 0.069 Uiso calc R 1 . .
C C8 -0.09146(19) 0.10630(19) 0.62657(14) 0.0642(7) Uani d . 1 . .
H H8 -0.1276 0.1210 0.5776 0.077 Uiso calc R 1 . .
C C9 -0.12896(18) 0.0428(2) 0.68371(15) 0.0625(7) Uani d . 1 . .
H H9 -0.1911 0.0150 0.6736 0.075 Uiso calc R 1 . .
C C10 -0.07513(16) 0.01932(17) 0.75678(14) 0.0513(5) Uani d . 1 . .
H H10 -0.1012 -0.0241 0.7952 0.062 Uiso calc R 1 . .
C C11 0.01881(13) -0.03718(14) 0.93242(12) 0.0390(4) Uani d . 1 . .
C C12 -0.06244(15) 0.01504(18) 0.96266(13) 0.0523(5) Uani d . 1 . .
H H12 -0.0752 0.0743 0.9401 0.063 Uiso calc R 1 . .
C C13 -0.12452(17) -0.0206(2) 1.02619(15) 0.0691(8) Uani d . 1 . .
H H13 -0.1788 0.0144 1.0459 0.083 Uiso calc R 1 . .
C C14 -0.10527(18) -0.1081(2) 1.05985(14) 0.0720(8) Uani d . 1 . .
H H14 -0.1470 -0.1322 1.1022 0.086 Uiso calc R 1 . .
C C15 -0.0251(2) -0.1601(2) 1.03155(14) 0.0639(7) Uani d . 1 . .
H H15 -0.0126 -0.2190 1.0548 0.077 Uiso calc R 1 . .
C C16 0.03757(16) -0.12478(16) 0.96805(12) 0.0475(5) Uani d . 1 . .
H H16 0.0922 -0.1600 0.9494 0.057 Uiso calc R 1 . .
C C17 0.32879(14) 0.20310(13) 0.74299(11) 0.0356(4) Uani d . 1 . .
C C18 0.29810(16) 0.19096(15) 0.65920(13) 0.0486(5) Uani d . 1 . .
H H18 0.2886 0.1307 0.6378 0.058 Uiso calc R 1 . .
C C19 0.2816(2) 0.26759(18) 0.60726(16) 0.0643(6) Uani d . 1 . .
H H19 0.2594 0.2584 0.5516 0.077 Uiso calc R 1 . .
C C20 0.29715(19) 0.35629(19) 0.63617(18) 0.0676(7) Uani d . 1 . .
H H20 0.2856 0.4074 0.6006 0.081 Uiso calc R 1 . .
C C21 0.33051(18) 0.37031(16) 0.71937(18) 0.0620(6) Uani d . 1 . .
H H21 0.3426 0.4308 0.7392 0.074 Uiso calc R 1 . .
C C22 0.34562(16) 0.29421(14) 0.77231(14) 0.0477(5) Uani d . 1 . .
H H22 0.3672 0.3038 0.8281 0.057 Uiso calc R 1 . .
C C23 0.47292(13) 0.11750(14) 0.84941(12) 0.0374(4) Uani d . 1 . .
C C24 0.54190(15) 0.14519(15) 0.78829(14) 0.0488(5) Uani d . 1 . .
H H24 0.5195 0.1622 0.7342 0.059 Uiso calc R 1 . .
C C25 0.64357(16) 0.14802(18) 0.80620(17) 0.0592(6) Uani d . 1 . .
H H25 0.6889 0.1676 0.7647 0.071 Uiso calc R 1 . .
C C26 0.67731(16) 0.12194(17) 0.88523(16) 0.0590(6) Uani d . 1 . .
H H26 0.7458 0.1230 0.8971 0.071 Uiso calc R 1 . .
C C27 0.61055(17) 0.09426(16) 0.94707(16) 0.0577(6) Uani d . 1 . .
H H27 0.6339 0.0768 1.0007 0.069 Uiso calc R 1 . .
C C28 0.50785(15) 0.09223(15) 0.92967(14) 0.0477(5) Uani d . 1 . .
H H28 0.4627 0.0739 0.9718 0.057 Uiso calc R 1 . .
C C29 0.16603(14) -0.07883(12) 0.79726(11) 0.0348(4) Uani d . 1 . .
H H29 0.2055 -0.1151 0.8385 0.042 Uiso calc R 1 . .
C C30 0.09214(18) -0.14639(15) 0.75374(14) 0.0520(5) Uani d . 1 . .
H H30A 0.0463 -0.1710 0.7954 0.078 Uiso calc R 1 . .
H H30B 0.1287 -0.1972 0.7280 0.078 Uiso calc R 1 . .
H H30C 0.0552 -0.1133 0.7106 0.078 Uiso calc R 1 . .
C C31 0.23919(13) -0.04033(13) 0.72887(11) 0.0355(4) Uani d . 1 . .
H H31A 0.2505 -0.0899 0.6874 0.043 Uiso calc R 1 . .
H H31B 0.2054 0.0105 0.6993 0.043 Uiso calc R 1 . .
C C32 0.34278(14) -0.00379(13) 0.75768(11) 0.0356(4) Uani d . 1 . .
H H32 0.3806 0.0104 0.7056 0.043 Uiso calc R 1 . .
C C33 0.40092(16) -0.08103(14) 0.80401(15) 0.0497(5) Uani d . 1 . .
H H33A 0.4652 -0.0572 0.8216 0.074 Uiso calc R 1 . .
H H33B 0.4104 -0.1334 0.7663 0.074 Uiso calc R 1 . .
H H33C 0.3637 -0.1009 0.8533 0.074 Uiso calc R 1 . .
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'
Cr Cr 0.3209 0.6236 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Cr1 C2 . . 87.81(8) n
C1 Cr1 C3 . . 91.82(9) n
C2 Cr1 C3 . . 88.86(9) n
C1 Cr1 C4 . . 89.84(9) n
C2 Cr1 C4 . . 87.52(9) n
C3 Cr1 C4 . . 175.96(9) n
C1 Cr1 P2 . . 88.80(6) n
C2 Cr1 P2 . . 176.35(6) n
C3 Cr1 P2 . . 89.89(6) n
C4 Cr1 P2 . . 93.83(6) n
C1 Cr1 P3 . . 178.55(7) n
C2 Cr1 P3 . . 91.96(6) n
C3 Cr1 P3 . . 86.74(6) n
C4 Cr1 P3 . . 91.58(6) n
P2 Cr1 P3 . . 91.389(18) y
C17 P2 C23 . . 99.78(9) ?
C17 P2 C32 . . 105.87(8) ?
C23 P2 C32 . . 99.66(8) ?
C17 P2 Cr1 . . 112.20(6) ?
C23 P2 Cr1 . . 118.79(6) ?
C32 P2 Cr1 . . 118.14(6) ?
C11 P3 C5 . . 102.74(9) ?
C11 P3 C29 . . 105.52(9) ?
C5 P3 C29 . . 99.48(9) ?
C11 P3 Cr1 . . 109.25(6) ?
C5 P3 Cr1 . . 123.28(7) ?
C29 P3 Cr1 . . 114.67(6) ?
O1 C1 Cr1 . . 178.18(18) ?
O2 C2 Cr1 . . 176.29(17) ?
O3 C3 Cr1 . . 177.93(18) ?
O4 C4 Cr1 . . 176.72(18) ?
C6 C5 C10 . . 118.50(18) ?
C6 C5 P3 . . 118.16(14) ?
C10 C5 P3 . . 122.65(16) ?
C5 C6 C7 . . 121.2(2) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 119.8(2) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C9 C8 C7 . . 119.9(2) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.7(2) ?
C8 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C9 C10 C5 . . 119.9(2) ?
C9 C10 H10 . . 120.0 ?
C5 C10 H10 . . 120.0 ?
C16 C11 C12 . . 118.76(19) ?
C16 C11 P3 . . 122.94(15) ?
C12 C11 P3 . . 117.91(16) ?
C13 C12 C11 . . 120.6(2) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 119.6(2) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C15 C14 C13 . . 120.6(2) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 120.2(3) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C11 C16 C15 . . 120.2(2) ?
C11 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C18 C17 C22 . . 118.39(18) ?
C18 C17 P2 . . 124.08(15) ?
C22 C17 P2 . . 117.33(15) ?
C19 C18 C17 . . 120.5(2) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 121.0(2) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 119.7(2) ?
C19 C20 H20 . . 120.2 ?
C21 C20 H20 . . 120.2 ?
C22 C21 C20 . . 119.8(2) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C21 C22 C17 . . 120.6(2) ?
C21 C22 H22 . . 119.7 ?
C17 C22 H22 . . 119.7 ?
C24 C23 C28 . . 118.61(17) ?
C24 C23 P2 . . 119.95(14) ?
C28 C23 P2 . . 121.31(15) ?
C25 C24 C23 . . 121.1(2) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C26 C25 C24 . . 119.8(2) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 120.3(2) ?
C25 C26 H26 . . 119.8 ?
C27 C26 H26 . . 119.8 ?
C26 C27 C28 . . 120.1(2) ?
C26 C27 H27 . . 119.9 ?
C28 C27 H27 . . 119.9 ?
C23 C28 C27 . . 120.0(2) ?
C23 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C30 C29 C31 . . 108.47(15) ?
C30 C29 P3 . . 113.99(14) ?
C31 C29 P3 . . 110.76(13) ?
C30 C29 H29 . . 107.8 ?
C31 C29 H29 . . 107.8 ?
P3 C29 H29 . . 107.8 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C29 . . 118.62(15) ?
C32 C31 H31A . . 107.7 ?
C29 C31 H31A . . 107.7 ?
C32 C31 H31B . . 107.7 ?
C29 C31 H31B . . 107.7 ?
H31A C31 H31B . . 107.1 ?
C33 C32 C31 . . 110.44(16) ?
C33 C32 P2 . . 111.66(13) ?
C31 C32 P2 . . 114.61(12) ?
C33 C32 H32 . . 106.5 ?
C31 C32 H32 . . 106.5 ?
P2 C32 H32 . . 106.5 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C1 . 1.851(2) y
Cr1 C2 . 1.8650(19) y
Cr1 C3 . 1.872(2) y
Cr1 C4 . 1.901(2) y
Cr1 P2 . 2.3736(5) y
Cr1 P3 . 2.3847(5) y
P2 C17 . 1.8409(19) ?
P2 C23 . 1.8434(17) ?
P2 C32 . 1.8680(18) ?
P3 C11 . 1.8352(19) ?
P3 C5 . 1.8405(18) ?
P3 C29 . 1.8637(18) ?
O1 C1 . 1.152(2) ?
O2 C2 . 1.144(2) ?
O3 C3 . 1.146(2) ?
O4 C4 . 1.138(2) ?
C5 C6 . 1.380(3) ?
C5 C10 . 1.397(3) ?
C6 C7 . 1.384(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.382(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.367(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.391(3) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C16 . 1.389(3) ?
C11 C12 . 1.395(3) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.376(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.371(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.392(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.386(3) ?
C17 C22 . 1.394(3) ?
C18 C19 . 1.379(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.357(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.391(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.379(3) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.384(3) ?
C23 C28 . 1.388(3) ?
C24 C25 . 1.382(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.368(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.372(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.393(3) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.535(3) ?
C29 C31 . 1.548(2) ?
C29 H29 . 0.9800 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 C32 . 1.540(2) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.528(3) ?
C32 H32 . 0.9800 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Cr1 P2 C17 . . . . -87.62(9) ?
C3 Cr1 P2 C17 . . . . -179.44(9) ?
C4 Cr1 P2 C17 . . . . 2.15(9) ?
P3 Cr1 P2 C17 . . . . 93.82(7) ?
C1 Cr1 P2 C23 . . . . 28.07(10) ?
C3 Cr1 P2 C23 . . . . -63.75(10) ?
C4 Cr1 P2 C23 . . . . 117.84(10) ?
P3 Cr1 P2 C23 . . . . -150.49(8) ?
C1 Cr1 P2 C32 . . . . 148.80(10) ?
C3 Cr1 P2 C32 . . . . 56.98(9) ?
C4 Cr1 P2 C32 . . . . -121.44(9) ?
P3 Cr1 P2 C32 . . . . -29.76(7) ?
C2 Cr1 P3 C11 . . . . -23.62(10) ?
C3 Cr1 P3 C11 . . . . 65.13(9) ?
C4 Cr1 P3 C11 . . . . -111.19(9) ?
P2 Cr1 P3 C11 . . . . 154.94(7) ?
C2 Cr1 P3 C5 . . . . 96.96(10) ?
C3 Cr1 P3 C5 . . . . -174.29(9) ?
C4 Cr1 P3 C5 . . . . 9.39(10) ?
P2 Cr1 P3 C5 . . . . -84.48(8) ?
C2 Cr1 P3 C29 . . . . -141.81(9) ?
C3 Cr1 P3 C29 . . . . -53.06(9) ?
C4 Cr1 P3 C29 . . . . 130.62(9) ?
P2 Cr1 P3 C29 . . . . 36.75(7) ?
C11 P3 C5 C6 . . . . 164.12(15) ?
C29 P3 C5 C6 . . . . -87.46(16) ?
Cr1 P3 C5 C6 . . . . 40.56(18) ?
C11 P3 C5 C10 . . . . -25.5(2) ?
C29 P3 C5 C10 . . . . 82.87(18) ?
Cr1 P3 C5 C10 . . . . -149.11(15) ?
C10 C5 C6 C7 . . . . -3.0(3) ?
P3 C5 C6 C7 . . . . 167.71(16) ?
C5 C6 C7 C8 . . . . 2.5(3) ?
C6 C7 C8 C9 . . . . -0.6(4) ?
C7 C8 C9 C10 . . . . -0.8(4) ?
C8 C9 C10 C5 . . . . 0.2(4) ?
C6 C5 C10 C9 . . . . 1.7(3) ?
P3 C5 C10 C9 . . . . -168.63(18) ?
C5 P3 C11 C16 . . . . 134.04(16) ?
C29 P3 C11 C16 . . . . 30.26(18) ?
Cr1 P3 C11 C16 . . . . -93.51(16) ?
C5 P3 C11 C12 . . . . -53.21(17) ?
C29 P3 C11 C12 . . . . -156.99(15) ?
Cr1 P3 C11 C12 . . . . 79.24(15) ?
C16 C11 C12 C13 . . . . -1.1(3) ?
P3 C11 C12 C13 . . . . -174.20(17) ?
C11 C12 C13 C14 . . . . 0.3(4) ?
C12 C13 C14 C15 . . . . 0.4(4) ?
C13 C14 C15 C16 . . . . -0.2(4) ?
C12 C11 C16 C15 . . . . 1.3(3) ?
P3 C11 C16 C15 . . . . 173.94(17) ?
C14 C15 C16 C11 . . . . -0.6(3) ?
C23 P2 C17 C18 . . . . 121.48(17) ?
C32 P2 C17 C18 . . . . 18.42(19) ?
Cr1 P2 C17 C18 . . . . -111.79(16) ?
C23 P2 C17 C22 . . . . -63.80(17) ?
C32 P2 C17 C22 . . . . -166.86(15) ?
Cr1 P2 C17 C22 . . . . 62.93(16) ?
C22 C17 C18 C19 . . . . -2.1(3) ?
P2 C17 C18 C19 . . . . 172.58(18) ?
C17 C18 C19 C20 . . . . 1.5(4) ?
C18 C19 C20 C21 . . . . 0.2(4) ?
C19 C20 C21 C22 . . . . -1.3(4) ?
C20 C21 C22 C17 . . . . 0.7(3) ?
C18 C17 C22 C21 . . . . 1.0(3) ?
P2 C17 C22 C21 . . . . -174.05(17) ?
C17 P2 C23 C24 . . . . -33.81(18) ?
C32 P2 C23 C24 . . . . 74.30(18) ?
Cr1 P2 C23 C24 . . . . -155.96(14) ?
C17 P2 C23 C28 . . . . 150.40(17) ?
C32 P2 C23 C28 . . . . -101.49(17) ?
Cr1 P2 C23 C28 . . . . 28.25(19) ?
C28 C23 C24 C25 . . . . -0.1(3) ?
P2 C23 C24 C25 . . . . -176.02(18) ?
C23 C24 C25 C26 . . . . 0.9(4) ?
C24 C25 C26 C27 . . . . -0.9(4) ?
C25 C26 C27 C28 . . . . 0.2(4) ?
C24 C23 C28 C27 . . . . -0.6(3) ?
P2 C23 C28 C27 . . . . 175.27(16) ?
C26 C27 C28 C23 . . . . 0.5(3) ?
C11 P3 C29 C30 . . . . 56.18(16) ?
C5 P3 C29 C30 . . . . -49.99(16) ?
Cr1 P3 C29 C30 . . . . 176.46(12) ?
C11 P3 C29 C31 . . . . 178.84(12) ?
C5 P3 C29 C31 . . . . 72.67(14) ?
Cr1 P3 C29 C31 . . . . -60.89(13) ?
C30 C29 C31 C32 . . . . -156.37(17) ?
P3 C29 C31 C32 . . . . 77.82(19) ?
C29 C31 C32 C33 . . . . 58.3(2) ?
C29 C31 C32 P2 . . . . -68.9(2) ?
C17 P2 C32 C33 . . . . 151.59(14) ?
C23 P2 C32 C33 . . . . 48.44(15) ?
Cr1 P2 C32 C33 . . . . -81.72(14) ?
C17 P2 C32 C31 . . . . -81.88(14) ?
C23 P2 C32 C31 . . . . 174.97(14) ?
Cr1 P2 C32 C31 . . . . 44.80(15) ?
