#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005319.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_7005319
loop_
_publ_author_name
'Bowen, Lucy E.'
'Haddow, Mairi F.'
'Orpen, A. Guy'
'Wass, Duncan F.'
_publ_section_title
;
 One electron oxidation of chromium N,N-bis(diarylphosphino)amine and
 bis(diarylphosphino)methane complexes relevant to ethene trimerisation
 and tetramerisation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1160
_journal_page_last               1168
_journal_paper_doi               10.1039/b700559h
_journal_year                    2007
_chemical_formula_moiety         'C32 H31 Cr N2 O8 P2, B F4'
_chemical_formula_sum            'C32 H31 B Cr F4 N2 O8 P2'
_chemical_formula_weight         772.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.398(2)
_cell_length_b                   19.022(4)
_cell_length_c                   18.460(4)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.553
_cell_measurement_theta_min      3.371
_cell_volume                     3924.4(14)
_computing_cell_refinement       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_collection       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT V6.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'
_computing_publication_material  'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29906
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.890000
_exptl_absorpt_correction_T_min  0.538660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0480
_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)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                4672
_reflns_number_total             7312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700559h.txt
_cod_data_source_block           lb106sadsqueeze
_cod_original_cell_volume        3924.2(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7005319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.26821(4) 0.44672(2) 0.07496(3) 0.03265(15) Uani 1 1 d . . .
P1 P 0.33076(7) 0.43560(4) 0.20807(5) 0.0348(2) Uani 1 1 d . . .
P2 P 0.27933(7) 0.55735(3) 0.13634(4) 0.03211(19) Uani 1 1 d . . .
N1 N 0.3275(2) 0.52387(11) 0.22200(13) 0.0336(6) Uani 1 1 d . . .
N2 N 0.2394(2) 0.47331(13) -0.01898(19) 0.0449(7) Uani 1 1 d . . .
O1 O 0.2241(2) 0.48938(11) -0.08097(14) 0.0450(6) Uani 1 1 d . . .
O2 O 0.2570(2) 0.29310(11) 0.04046(13) 0.0504(6) Uani 1 1 d . . .
O3 O -0.0039(2) 0.43525(11) 0.06246(14) 0.0483(6) Uani 1 1 d . . .
O4 O 0.5354(2) 0.46295(11) 0.07529(13) 0.0438(6) Uani 1 1 d . . .
O5 O 0.1313(2) 0.32957(11) 0.17762(17) 0.0610(7) Uani 1 1 d . . .
O6 O 0.4157(2) 0.29894(10) 0.19342(12) 0.0464(6) Uani 1 1 d . . .
O7 O 0.06697(18) 0.52183(10) 0.19950(12) 0.0383(5) Uani 1 1 d . . .
O8 O 0.28614(18) 0.62562(9) -0.00076(12) 0.0381(5) Uani 1 1 d . . .
C1 C 0.3274(3) 0.56331(15) 0.29051(18) 0.0423(8) Uani 1 1 d . . .
H1A H 0.2609 0.5485 0.3116 0.064 Uiso 1 1 calc R . .
H1B H 0.3207 0.6127 0.2797 0.064 Uiso 1 1 calc R . .
H1C H 0.4007 0.5545 0.3250 0.064 Uiso 1 1 calc R . .
C2 C 0.0973(3) 0.44077(14) 0.07277(18) 0.0391(8) Uani 1 1 d . . .
C3 C 0.4371(3) 0.45592(14) 0.07620(17) 0.0353(7) Uani 1 1 d . . .
C4 C 0.2658(3) 0.35201(15) 0.05446(17) 0.0364(7) Uani 1 1 d . . .
C5 C 0.2538(3) 0.39264(15) 0.2727(2) 0.0458(9) Uani 1 1 d . . .
C6 C 0.1606(3) 0.34375(17) 0.2505(3) 0.0566(11) Uani 1 1 d . . .
C7 C 0.1038(4) 0.3141(2) 0.3039(3) 0.0752(14) Uani 1 1 d . . .
H7 H 0.0413 0.2824 0.2898 0.090 Uiso 1 1 calc R . .
C8 C 0.1406(5) 0.3318(2) 0.3777(4) 0.0923(18) Uani 1 1 d . . .
H8 H 0.1011 0.3123 0.4124 0.111 Uiso 1 1 calc R . .
C9 C 0.2344(4) 0.3779(2) 0.4012(3) 0.0770(14) Uani 1 1 d . . .
H9 H 0.2583 0.3892 0.4509 0.092 Uiso 1 1 calc R . .
C10 C 0.2919(4) 0.40661(18) 0.3484(2) 0.0575(10) Uani 1 1 d . . .
H10 H 0.3574 0.4359 0.3636 0.069 Uiso 1 1 calc R . .
C11 C 0.0454(4) 0.27458(18) 0.1547(3) 0.0893(17) Uani 1 1 d . . .
H11A H 0.0752 0.2312 0.1779 0.134 Uiso 1 1 calc R . .
H11B H 0.0324 0.2694 0.1020 0.134 Uiso 1 1 calc R . .
H11C H -0.0287 0.2864 0.1690 0.134 Uiso 1 1 calc R . .
C12 C 0.4846(3) 0.40796(14) 0.24029(16) 0.0357(7) Uani 1 1 d . . .
C13 C 0.5126(3) 0.33777(15) 0.22601(17) 0.0387(8) Uani 1 1 d . . .
C14 C 0.6284(3) 0.31341(17) 0.24294(18) 0.0458(9) Uani 1 1 d . . .
H14 H 0.6462 0.2671 0.2331 0.055 Uiso 1 1 calc R . .
C15 C 0.7181(3) 0.35942(19) 0.2751(2) 0.0511(9) Uani 1 1 d . . .
H15 H 0.7965 0.3432 0.2869 0.061 Uiso 1 1 calc R . .
C16 C 0.6943(3) 0.42867(19) 0.2901(2) 0.0503(9) Uani 1 1 d . . .
H16 H 0.7556 0.4586 0.3120 0.060 Uiso 1 1 calc R . .
C17 C 0.5769(3) 0.45280(16) 0.27192(18) 0.0411(8) Uani 1 1 d . . .
H17 H 0.5600 0.4994 0.2810 0.049 Uiso 1 1 calc R . .
C18 C 0.4351(4) 0.22785(15) 0.1729(2) 0.0618(12) Uani 1 1 d . . .
H18A H 0.4906 0.2273 0.1399 0.093 Uiso 1 1 calc R . .
H18B H 0.3605 0.2076 0.1486 0.093 Uiso 1 1 calc R . .
H18C H 0.4672 0.2010 0.2163 0.093 Uiso 1 1 calc R . .
C19 C 0.1505(3) 0.61260(14) 0.13935(17) 0.0330(7) Uani 1 1 d . . .
C20 C 0.0524(3) 0.58656(14) 0.16716(17) 0.0344(7) Uani 1 1 d . . .
C21 C -0.0518(3) 0.62614(14) 0.16187(17) 0.0364(7) Uani 1 1 d . . .
H21 H -0.1169 0.6084 0.1795 0.044 Uiso 1 1 calc R . .
C22 C -0.0570(3) 0.69278(15) 0.12974(18) 0.0414(8) Uani 1 1 d . . .
H22 H -0.1272 0.7189 0.1245 0.050 Uiso 1 1 calc R . .
C23 C 0.0399(3) 0.72030(15) 0.10579(18) 0.0405(8) Uani 1 1 d . . .
H23 H 0.0363 0.7656 0.0864 0.049 Uiso 1 1 calc R . .
C24 C 0.1432(3) 0.68076(14) 0.11039(17) 0.0378(8) Uani 1 1 d . . .
H24 H 0.2085 0.6998 0.0940 0.045 Uiso 1 1 calc R . .
C25 C -0.0220(3) 0.49852(17) 0.23905(19) 0.0461(8) Uani 1 1 d . . .
H25A H -0.0369 0.5349 0.2722 0.069 Uiso 1 1 calc R . .
H25B H 0.0059 0.4571 0.2668 0.069 Uiso 1 1 calc R . .
H25C H -0.0946 0.4880 0.2047 0.069 Uiso 1 1 calc R . .
C26 C 0.3964(3) 0.61662(13) 0.11880(18) 0.0342(7) Uani 1 1 d . . .
C27 C 0.3881(3) 0.64372(13) 0.04774(18) 0.0350(7) Uani 1 1 d . . .
C28 C 0.4783(3) 0.68618(14) 0.03052(19) 0.0396(8) Uani 1 1 d . . .
H28 H 0.4715 0.7052 -0.0165 0.048 Uiso 1 1 calc R . .
C29 C 0.5786(3) 0.69953(15) 0.0849(2) 0.0470(9) Uani 1 1 d . . .
H29 H 0.6390 0.7282 0.0740 0.056 Uiso 1 1 calc R . .
C30 C 0.5903(3) 0.67114(15) 0.1545(2) 0.0431(8) Uani 1 1 d . . .
H30 H 0.6592 0.6795 0.1898 0.052 Uiso 1 1 calc R . .
C31 C 0.4990(3) 0.62987(13) 0.17208(19) 0.0369(8) Uani 1 1 d . . .
H31 H 0.5063 0.6111 0.2193 0.044 Uiso 1 1 calc R . .
C32 C 0.2633(3) 0.65853(17) -0.07282(19) 0.0515(9) Uani 1 1 d . . .
H32A H 0.2606 0.7086 -0.0672 0.077 Uiso 1 1 calc R . .
H32B H 0.1881 0.6423 -0.1007 0.077 Uiso 1 1 calc R . .
H32C H 0.3262 0.6465 -0.0984 0.077 Uiso 1 1 calc R . .
B1 B 0.7322(11) 0.6446(5) 0.3524(7) 0.043(3) Uani 0.584(9) 1 d PD A 1
F1 F 0.7955(10) 0.6122(4) 0.3050(5) 0.085(3) Uani 0.584(9) 1 d PD A 1
F2 F 0.7053(6) 0.7098(3) 0.3189(4) 0.0747(19) Uani 0.584(9) 1 d PD A 1
F3 F 0.7844(10) 0.6570(6) 0.4270(6) 0.090(3) Uani 0.584(9) 1 d PD A 1
F4 F 0.6183(5) 0.6161(3) 0.3512(3) 0.099(3) Uani 0.584(9) 1 d PD A 1
B2 B 0.7493(14) 0.6397(7) 0.3729(10) 0.059(7) Uani 0.416(9) 1 d PD A 2
F5 F 0.7182(12) 0.5766(4) 0.3923(5) 0.138(6) Uani 0.416(9) 1 d PD A 2
F6 F 0.6636(9) 0.6830(8) 0.3444(5) 0.105(5) Uani 0.416(9) 1 d PD A 2
F7 F 0.8080(17) 0.6199(10) 0.3236(10) 0.171(9) Uani 0.416(9) 1 d PD A 2
F8 F 0.8338(11) 0.6695(6) 0.4232(9) 0.071(3) Uani 0.416(9) 1 d PD 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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
N2 Cr1 C4 94.91(12) . . ?
N2 Cr1 C3 88.75(13) . . ?
C4 Cr1 C3 93.78(13) . . ?
N2 Cr1 C2 90.23(13) . . ?
C4 Cr1 C2 87.96(13) . . ?
C3 Cr1 C2 178.06(11) . . ?
N2 Cr1 P2 101.27(8) . . ?
C4 Cr1 P2 163.80(10) . . ?
C3 Cr1 P2 87.38(9) . . ?
C2 Cr1 P2 91.19(9) . . ?
N2 Cr1 P1 167.07(8) . . ?
C4 Cr1 P1 96.46(10) . . ?
C3 Cr1 P1 84.37(10) . . ?
C2 Cr1 P1 96.31(10) . . ?
P2 Cr1 P1 67.55(3) . . ?
N1 P1 C5 108.58(15) . . yes
N1 P1 C12 106.57(13) . . yes
C5 P1 C12 102.46(14) . . yes
N1 P1 Cr1 93.22(9) . . yes
C5 P1 Cr1 128.47(12) . . ?
C12 P1 Cr1 115.42(11) . . ?
N1 P2 C19 107.75(14) . . yes
N1 P2 C26 106.50(13) . . yes
C19 P2 C26 105.80(13) . . yes
N1 P2 Cr1 95.11(8) . . yes
C19 P2 Cr1 123.93(9) . . ?
C26 P2 Cr1 115.73(10) . . ?
C1 N1 P2 123.82(18) . . ?
C1 N1 P1 129.6(2) . . ?
P2 N1 P1 104.07(13) . . ?
O1 N2 Cr1 177.6(3) . . ?
C6 O5 C11 117.4(3) . . ?
C13 O6 C18 118.3(3) . . ?
C20 O7 C25 117.8(2) . . ?
C27 O8 C32 118.0(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 Cr1 171.5(3) . . ?
O4 C3 Cr1 177.8(3) . . ?
O2 C4 Cr1 175.9(3) . . ?
C10 C5 C6 118.7(4) . . ?
C10 C5 P1 118.4(3) . . ?
C6 C5 P1 122.8(3) . . ?
O5 C6 C7 124.3(4) . . ?
O5 C6 C5 116.5(3) . . ?
C7 C6 C5 119.2(4) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C9 C10 C5 121.9(4) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 P1 124.2(2) . . ?
C13 C12 P1 116.9(2) . . ?
O6 C13 C14 125.1(3) . . ?
O6 C13 C12 113.7(3) . . ?
C14 C13 C12 121.3(3) . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 120.7(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 P2 120.8(3) . . ?
C20 C19 P2 120.8(2) . . ?
O7 C20 C21 123.1(3) . . ?
O7 C20 C19 116.1(3) . . ?
C21 C20 C19 120.7(3) . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 P2 121.8(2) . . ?
C27 C26 P2 118.6(2) . . ?
O8 C27 C28 124.7(3) . . ?
O8 C27 C26 114.5(3) . . ?
C28 C27 C26 120.8(3) . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F2 102.3(8) . . ?
F1 B1 F4 114.4(9) . . ?
F2 B1 F4 102.4(8) . . ?
F1 B1 F3 121.4(10) . . ?
F2 B1 F3 107.4(9) . . ?
F4 B1 F3 107.0(9) . . ?
F7 B2 F6 110.5(14) . . ?
F7 B2 F5 97.5(16) . . ?
F6 B2 F5 117.7(15) . . ?
F7 B2 F8 102.3(14) . . ?
F6 B2 F8 113.2(14) . . ?
F5 B2 F8 113.3(12) . . ?
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
Cr1 N2 1.774(3) . yes
Cr1 C4 1.840(3) . yes
Cr1 C3 1.928(4) . yes
Cr1 C2 1.944(4) . yes
Cr1 P2 2.3816(9) . yes
Cr1 P1 2.4295(11) . yes
P1 N1 1.700(2) . yes
P1 C5 1.808(4) . yes
P1 C12 1.815(3) . yes
P2 N1 1.693(2) . yes
P2 C19 1.816(3) . yes
P2 C26 1.824(3) . yes
N1 C1 1.471(4) . yes
N2 O1 1.164(3) . ?
O2 C4 1.150(3) . ?
O3 C2 1.137(4) . ?
O4 C3 1.132(4) . ?
O5 C6 1.349(5) . ?
O5 C11 1.438(4) . ?
O6 C13 1.366(4) . ?
O6 C18 1.433(4) . ?
O7 C20 1.364(3) . ?
O7 C25 1.431(4) . ?
O8 C27 1.365(3) . ?
O8 C32 1.447(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C10 1.406(5) . ?
C5 C6 1.410(5) . ?
C6 C7 1.399(6) . ?
C7 C8 1.386(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.391(4) . ?
C12 C13 1.410(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.399(4) . ?
C19 C20 1.408(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.396(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.395(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.392(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B1 F1 1.384(10) . ?
B1 F2 1.393(10) . ?
B1 F4 1.403(11) . ?
B1 F3 1.409(11) . ?
B2 F7 1.287(14) . ?
B2 F6 1.307(12) . ?
B2 F5 1.321(12) . ?
B2 F8 1.327(13) . ?
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
N2 Cr1 P1 N1 29.8(4) . . . . ?
C4 Cr1 P1 N1 -178.80(13) . . . . ?
C3 Cr1 P1 N1 88.02(12) . . . . ?
C2 Cr1 P1 N1 -90.15(12) . . . . ?
P2 Cr1 P1 N1 -1.47(9) . . . . ?
N2 Cr1 P1 C5 146.7(4) . . . . ?
C4 Cr1 P1 C5 -61.91(17) . . . . ?
C3 Cr1 P1 C5 -155.09(15) . . . . ?
C2 Cr1 P1 C5 26.74(15) . . . . ?
P2 Cr1 P1 C5 115.42(14) . . . . ?
N2 Cr1 P1 C12 -80.2(4) . . . . ?
C4 Cr1 P1 C12 71.14(14) . . . . ?
C3 Cr1 P1 C12 -22.04(13) . . . . ?
C2 Cr1 P1 C12 159.79(13) . . . . ?
P2 Cr1 P1 C12 -111.53(11) . . . . ?
N2 Cr1 P1 P2 31.3(4) . . . . ?
C4 Cr1 P1 P2 -177.33(10) . . . . ?
C3 Cr1 P1 P2 89.49(8) . . . . ?
C2 Cr1 P1 P2 -88.68(8) . . . . ?
N2 Cr1 P2 N1 -171.71(13) . . . . ?
C4 Cr1 P2 N1 11.0(4) . . . . ?
C3 Cr1 P2 N1 -83.51(13) . . . . ?
C2 Cr1 P2 N1 97.81(13) . . . . ?
P1 Cr1 P2 N1 1.48(9) . . . . ?
N2 Cr1 P2 C19 72.88(16) . . . . ?
C4 Cr1 P2 C19 -104.4(4) . . . . ?
C3 Cr1 P2 C19 161.08(16) . . . . ?
C2 Cr1 P2 C19 -17.60(16) . . . . ?
P1 Cr1 P2 C19 -113.93(13) . . . . ?
N2 Cr1 P2 C26 -60.63(14) . . . . ?
C4 Cr1 P2 C26 122.1(4) . . . . ?
C3 Cr1 P2 C26 27.57(14) . . . . ?
C2 Cr1 P2 C26 -151.10(14) . . . . ?
P1 Cr1 P2 C26 112.56(11) . . . . ?
N2 Cr1 P2 P1 -173.19(9) . . . . ?
C4 Cr1 P2 P1 9.5(4) . . . . ?
C3 Cr1 P2 P1 -84.99(10) . . . . ?
C2 Cr1 P2 P1 96.33(10) . . . . ?
C5 P1 P2 N1 68.0(2) . . . . ?
C12 P1 P2 N1 -76.51(19) . . . . ?
Cr1 P1 P2 N1 -177.61(15) . . . . ?
N1 P1 P2 C19 -71.75(18) . . . . ?
C5 P1 P2 C19 -3.8(2) . . . . ?
C12 P1 P2 C19 -148.26(16) . . . . ?
Cr1 P1 P2 C19 110.64(12) . . . . ?
N1 P1 P2 C26 75.63(19) . . . . ?
C5 P1 P2 C26 143.6(2) . . . . ?
C12 P1 P2 C26 -0.88(18) . . . . ?
Cr1 P1 P2 C26 -101.98(13) . . . . ?
N1 P1 P2 Cr1 177.61(15) . . . . ?
C5 P1 P2 Cr1 -114.41(16) . . . . ?
C12 P1 P2 Cr1 101.11(13) . . . . ?
C19 P2 N1 C1 -37.5(3) . . . . ?
C26 P2 N1 C1 75.7(3) . . . . ?
Cr1 P2 N1 C1 -165.6(2) . . . . ?
P1 P2 N1 C1 -163.6(3) . . . . ?
C19 P2 N1 P1 126.09(14) . . . . ?
C26 P2 N1 P1 -120.77(14) . . . . ?
Cr1 P2 N1 P1 -2.01(12) . . . . ?
C5 P1 N1 C1 31.6(3) . . . . ?
C12 P1 N1 C1 -78.1(3) . . . . ?
Cr1 P1 N1 C1 164.2(2) . . . . ?
P2 P1 N1 C1 162.2(3) . . . . ?
C5 P1 N1 P2 -130.58(16) . . . . ?
C12 P1 N1 P2 119.70(15) . . . . ?
Cr1 P1 N1 P2 1.97(12) . . . . ?
N1 P1 C5 C10 -55.1(3) . . . . ?
C12 P1 C5 C10 57.4(3) . . . . ?
Cr1 P1 C5 C10 -165.2(2) . . . . ?
P2 P1 C5 C10 -92.0(3) . . . . ?
N1 P1 C5 C6 127.5(3) . . . . ?
C12 P1 C5 C6 -120.0(3) . . . . ?
Cr1 P1 C5 C6 17.4(3) . . . . yes
P2 P1 C5 C6 90.6(3) . . . . ?
C11 O5 C6 C7 -7.3(5) . . . . ?
C11 O5 C6 C5 173.7(3) . . . . ?
C10 C5 C6 O5 -176.8(3) . . . . ?
P1 C5 C6 O5 0.5(4) . . . . ?
C10 C5 C6 C7 4.1(5) . . . . ?
P1 C5 C6 C7 -178.5(3) . . . . ?
O5 C6 C7 C8 179.9(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C5 2.9(6) . . . . ?
C6 C5 C10 C9 -5.1(5) . . . . ?
P1 C5 C10 C9 177.4(3) . . . . ?
N1 P1 C12 C17 1.8(3) . . . . ?
C5 P1 C12 C17 -112.1(3) . . . . ?
Cr1 P1 C12 C17 103.7(3) . . . . ?
P2 P1 C12 C17 40.4(3) . . . . ?
N1 P1 C12 C13 -172.4(2) . . . . ?
C5 P1 C12 C13 73.6(3) . . . . ?
Cr1 P1 C12 C13 -70.5(3) . . . . yes
P2 P1 C12 C13 -133.9(2) . . . . ?
C18 O6 C13 C14 -2.0(5) . . . . ?
C18 O6 C13 C12 176.7(3) . . . . ?
C17 C12 C13 O6 -178.6(3) . . . . ?
P1 C12 C13 O6 -4.0(4) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
P1 C12 C13 C14 174.8(3) . . . . ?
O6 C13 C14 C15 179.1(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C13 C12 C17 C16 -0.9(5) . . . . ?
P1 C12 C17 C16 -175.1(3) . . . . ?
C15 C16 C17 C12 1.0(5) . . . . ?
N1 P2 C19 C24 130.7(2) . . . . ?
C26 P2 C19 C24 17.1(3) . . . . ?
Cr1 P2 C19 C24 -120.1(2) . . . . ?
P1 P2 C19 C24 168.65(19) . . . . ?
N1 P2 C19 C20 -52.8(3) . . . . ?
C26 P2 C19 C20 -166.4(2) . . . . ?
Cr1 P2 C19 C20 56.3(3) . . . . yes
P1 P2 C19 C20 -14.9(3) . . . . ?
C25 O7 C20 C21 -9.4(4) . . . . ?
C25 O7 C20 C19 169.9(3) . . . . ?
C24 C19 C20 O7 -175.5(3) . . . . ?
P2 C19 C20 O7 7.9(4) . . . . ?
C24 C19 C20 C21 3.8(4) . . . . ?
P2 C19 C20 C21 -172.8(2) . . . . ?
O7 C20 C21 C22 178.1(3) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C21 C22 C23 C24 2.8(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 -3.2(4) . . . . ?
P2 C19 C24 C23 173.4(2) . . . . ?
N1 P2 C26 C31 -2.9(3) . . . . ?
C19 P2 C26 C31 111.6(2) . . . . ?
Cr1 P2 C26 C31 -107.1(2) . . . . ?
P1 P2 C26 C31 -41.4(3) . . . . ?
N1 P2 C26 C27 170.7(2) . . . . ?
C19 P2 C26 C27 -74.8(2) . . . . ?
Cr1 P2 C26 C27 66.5(2) . . . . yes
P1 P2 C26 C27 132.18(19) . . . . ?
C32 O8 C27 C28 -6.9(4) . . . . ?
C32 O8 C27 C26 172.4(3) . . . . ?
C31 C26 C27 O8 177.8(2) . . . . ?
P2 C26 C27 O8 4.1(3) . . . . ?
C31 C26 C27 C28 -2.9(4) . . . . ?
P2 C26 C27 C28 -176.6(2) . . . . ?
O8 C27 C28 C29 -178.9(3) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C29 C30 C31 C26 0.8(4) . . . . ?
C27 C26 C31 C30 1.5(4) . . . . ?
P2 C26 C31 C30 175.0(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 0.000 0.000 317.0 83.3
2 0.004 0.500 0.500 317.0 83.2
