#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103956.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_7103956
loop_
_publ_author_name
'McGuinness, David S.'
'Wasserscheid, Peter'
'Keim, Wilhelm'
'Hu, Chunhua'
'Englert, Ulli'
'Dixon, John T.'
'Grove, Cronje'
_publ_section_title
;
 Novel Cr-PNP complexes as catalysts for the trimerisation of ethylene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              334
_journal_page_last               335
_journal_paper_doi               10.1039/b210878j
_journal_year                    2003
_chemical_formula_sum            'C31 H59 Cl3 Cr N O P2'
_chemical_formula_weight         682.08
_chemical_name_common            'Compound 2'
_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_date             15-02-02
_audit_creation_method           'from SDP and SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.757(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.340(3)
_cell_length_b                   16.2779(11)
_cell_length_c                   21.3434(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     3592.1(11)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10559
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        -2.43
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0520
_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)+(0.0838P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4774
_reflns_number_total             7031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210878j.txt
_cod_data_source_block           dm2a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103956
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
Cr Cr 0.82426(5) 0.88859(3) 0.10108(2) 0.02189(14) Uani 1 1 d . . .
Cl1 Cl 0.86622(9) 0.83569(6) 0.19866(4) 0.0362(2) Uani 1 1 d . . .
Cl2 Cl 0.62260(8) 0.82840(5) 0.09244(4) 0.0326(2) Uani 1 1 d . . .
Cl3 Cl 1.02386(8) 0.95851(5) 0.09528(4) 0.0306(2) Uani 1 1 d . . .
P1 P 0.92159(9) 0.77549(5) 0.04097(4) 0.0257(2) Uani 1 1 d . . .
P2 P 0.71961(8) 1.01846(5) 0.13286(4) 0.0256(2) Uani 1 1 d . . .
N N 0.7887(3) 0.93764(16) 0.00961(12) 0.0249(6) Uani 1 1 d . . .
H1 H 0.8612 0.9715 0.0012 0.032 Uiso 1 1 calc R . .
C1 C 0.9081(4) 0.8221(2) -0.03706(16) 0.0319(8) Uani 1 1 d . . .
H1A H 0.9845 0.8559 -0.0451 0.042 Uiso 1 1 calc R . .
H1B H 0.9035 0.7789 -0.0690 0.042 Uiso 1 1 calc R . .
C2 C 0.7870(4) 0.8751(2) -0.04072(16) 0.0333(8) Uani 1 1 d . . .
H2A H 0.7822 0.9024 -0.0816 0.043 Uiso 1 1 calc R . .
H2B H 0.7102 0.8403 -0.0366 0.043 Uiso 1 1 calc R . .
C3 C 0.6845(4) 1.0604(2) 0.05420(16) 0.0324(8) Uani 1 1 d . . .
H3A H 0.6028 1.0909 0.0550 0.042 Uiso 1 1 calc R . .
H3B H 0.7531 1.0989 0.0427 0.042 Uiso 1 1 calc R . .
C4 C 0.6751(3) 0.9928(2) 0.00536(16) 0.0317(8) Uani 1 1 d . . .
H4A H 0.5960 0.9609 0.0118 0.041 Uiso 1 1 calc R . .
H4B H 0.6702 1.0173 -0.0365 0.041 Uiso 1 1 calc R . .
C5 C 0.8303(4) 0.6782(2) 0.03406(17) 0.0326(8) Uani 1 1 d . . .
H5 H 0.7460 0.6936 0.0162 0.042 Uiso 1 1 calc R . .
C6 C 0.8866(4) 0.6152(2) -0.01181(19) 0.0454(10) Uani 1 1 d . . .
H6A H 0.9013 0.6414 -0.0525 0.059 Uiso 1 1 calc R . .
H6B H 0.9697 0.5949 0.0044 0.059 Uiso 1 1 calc R . .
C7 C 0.7926(5) 0.5439(3) -0.0198(2) 0.0568(12) Uani 1 1 d . . .
H7A H 0.7129 0.5638 -0.0401 0.074 Uiso 1 1 calc R . .
H7B H 0.8309 0.5026 -0.0474 0.074 Uiso 1 1 calc R . .
C8 C 0.7597(5) 0.5042(3) 0.0417(2) 0.0565(12) Uani 1 1 d . . .
H8A H 0.8373 0.4783 0.0596 0.073 Uiso 1 1 calc R . .
H8B H 0.6949 0.4612 0.0345 0.073 Uiso 1 1 calc R . .
C9 C 0.7075(5) 0.5664(2) 0.0878(2) 0.0540(12) Uani 1 1 d . . .
H9A H 0.6935 0.5395 0.1282 0.070 Uiso 1 1 calc R . .
H9B H 0.6240 0.5871 0.0724 0.070 Uiso 1 1 calc R . .
C10 C 0.8008(4) 0.6380(2) 0.09662(18) 0.0413(9) Uani 1 1 d . . .
H10A H 0.7627 0.6787 0.1247 0.054 Uiso 1 1 calc R . .
H10B H 0.8813 0.6182 0.1160 0.054 Uiso 1 1 calc R . .
C11 C 1.0950(3) 0.7588(2) 0.05510(17) 0.0317(8) Uani 1 1 d . . .
H11 H 1.1309 0.8138 0.0618 0.041 Uiso 1 1 calc R . .
C12 C 1.1767(4) 0.7215(2) 0.00260(19) 0.0415(9) Uani 1 1 d . . .
H12A H 1.1509 0.6643 -0.0045 0.054 Uiso 1 1 calc R . .
H12B H 1.1616 0.7521 -0.0364 0.054 Uiso 1 1 calc R . .
C13 C 1.3191(4) 0.7251(3) 0.0204(2) 0.0483(11) Uani 1 1 d . . .
H13A H 1.3697 0.6991 -0.0127 0.063 Uiso 1 1 calc R . .
H13B H 1.3461 0.7827 0.0235 0.063 Uiso 1 1 calc R . .
C14 C 1.3474(4) 0.6826(3) 0.0818(2) 0.0496(11) Uani 1 1 d . . .
H14A H 1.3307 0.6236 0.0772 0.064 Uiso 1 1 calc R . .
H14B H 1.4389 0.6897 0.0929 0.064 Uiso 1 1 calc R . .
C15 C 1.2653(4) 0.7164(3) 0.1335(2) 0.0581(12) Uani 1 1 d . . .
H15A H 1.2903 0.7735 0.1417 0.076 Uiso 1 1 calc R . .
H15B H 1.2813 0.6847 0.1718 0.076 Uiso 1 1 calc R . .
C16 C 1.1214(4) 0.7130(3) 0.11674(19) 0.0481(11) Uani 1 1 d . . .
H16A H 1.0714 0.7382 0.1504 0.062 Uiso 1 1 calc R . .
H16B H 1.0940 0.6556 0.1125 0.062 Uiso 1 1 calc R . .
C17 C 0.5643(4) 1.0088(2) 0.1736(2) 0.0418(9) Uani 1 1 d . . .
H17 H 0.5171 0.9674 0.1490 0.054 Uiso 1 1 calc R . .
C18 C 0.4747(5) 1.0803(3) 0.1741(3) 0.0706(15) Uani 1 1 d . . .
H18A H 0.4600 1.0997 0.1311 0.092 Uiso 1 1 calc R . .
H18B H 0.5137 1.1252 0.1983 0.092 Uiso 1 1 calc R . .
C19 C 0.3446(4) 1.0556(3) 0.2033(2) 0.0658(14) Uani 1 1 d . . .
H19A H 0.2888 1.1041 0.2058 0.086 Uiso 1 1 calc R . .
H19B H 0.3013 1.0152 0.1761 0.086 Uiso 1 1 calc R . .
C20 C 0.3628(5) 1.0196(4) 0.2677(3) 0.0756(16) Uani 1 1 d . . .
H20A H 0.3957 1.0621 0.2962 0.098 Uiso 1 1 calc R . .
H20B H 0.2790 1.0010 0.2833 0.098 Uiso 1 1 calc R . .
C21 C 0.4528(6) 0.9507(4) 0.2672(3) 0.106(3) Uani 1 1 d . . .
H21A H 0.4118 0.9048 0.2449 0.138 Uiso 1 1 calc R . .
H21B H 0.4687 0.9330 0.3105 0.138 Uiso 1 1 calc R . .
C22 C 0.5821(4) 0.9689(3) 0.2370(2) 0.0586(13) Uani 1 1 d . . .
H22A H 0.6327 1.0054 0.2644 0.076 Uiso 1 1 calc R . .
H22B H 0.6306 0.9175 0.2323 0.076 Uiso 1 1 calc R . .
C23 C 0.8236(3) 1.0979(2) 0.16789(16) 0.0308(8) Uani 1 1 d . . .
H23 H 0.8966 1.1028 0.1393 0.040 Uiso 1 1 calc R . .
C24 C 0.8844(4) 1.0713(2) 0.2306(2) 0.0467(10) Uani 1 1 d . . .
H24A H 0.9195 1.0156 0.2270 0.061 Uiso 1 1 calc R . .
H24B H 0.8185 1.0710 0.2632 0.061 Uiso 1 1 calc R . .
C25 C 0.9931(4) 1.1315(3) 0.2486(2) 0.0563(12) Uani 1 1 d . . .
H25A H 1.0304 1.1157 0.2893 0.073 Uiso 1 1 calc R . .
H25B H 1.0617 1.1285 0.2174 0.073 Uiso 1 1 calc R . .
C26 C 0.9426(4) 1.2194(2) 0.2522(2) 0.0490(11) Uani 1 1 d . . .
H26A H 0.8810 1.2237 0.2866 0.064 Uiso 1 1 calc R . .
H26B H 1.0148 1.2567 0.2613 0.064 Uiso 1 1 calc R . .
C27 C 0.8770(4) 1.2448(2) 0.1915(2) 0.0447(10) Uani 1 1 d . . .
H27A H 0.9410 1.2466 0.1580 0.058 Uiso 1 1 calc R . .
H27B H 0.8408 1.3001 0.1961 0.058 Uiso 1 1 calc R . .
C28 C 0.7691(4) 1.1852(2) 0.17320(18) 0.0388(9) Uani 1 1 d . . .
H28A H 0.7304 1.2018 0.1330 0.050 Uiso 1 1 calc R . .
H28B H 0.7014 1.1865 0.2049 0.050 Uiso 1 1 calc R . .
C29 C 0.4000(7) 0.3194(3) 0.1466(3) 0.086(2) Uani 1 1 d . . .
C30 C 0.4971(7) 0.3837(4) 0.1449(3) 0.101(2) Uani 1 1 d . A .
H30A H 0.5324 0.3873 0.1026 0.132 Uiso 1 1 calc R . .
H30B H 0.5669 0.3708 0.1748 0.132 Uiso 1 1 calc R . .
H30C H 0.4576 0.4363 0.1561 0.132 Uiso 1 1 calc R . .
C31 C 0.3358(7) 0.3029(5) 0.2058(4) 0.113(3) Uani 1 1 d . A .
H31A H 0.2736 0.2580 0.2000 0.147 Uiso 1 1 calc R . .
H31B H 0.2902 0.3524 0.2195 0.147 Uiso 1 1 calc R . .
H31C H 0.4005 0.2872 0.2376 0.147 Uiso 1 1 calc R . .
O O 0.3784(9) 0.2793(4) 0.1016(3) 0.219(4) Uani 1 1 d . A -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'
N N 0.0061 0.0033 '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'
Cr Cr 0.3209 0.6236 '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'
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
N Cr Cl1 178.96(8) . . ?
N Cr Cl2 86.63(8) . . ?
Cl1 Cr Cl2 94.19(4) . . ?
N Cr Cl3 84.95(8) . . ?
Cl1 Cr Cl3 94.23(4) . . ?
Cl2 Cr Cl3 171.58(4) . . ?
N Cr P1 82.54(7) . . ?
Cl1 Cr P1 96.81(4) . . ?
Cl2 Cr P1 90.92(4) . . ?
Cl3 Cr P1 88.25(4) . . ?
N Cr P2 81.99(7) . . ?
Cl1 Cr P2 98.65(4) . . ?
Cl2 Cr P2 89.24(4) . . ?
Cl3 Cr P2 89.33(4) . . ?
P1 Cr P2 164.49(4) . . ?
C1 P1 C11 105.87(17) . . ?
C1 P1 C5 104.43(16) . . ?
C11 P1 C5 112.51(16) . . ?
C1 P1 Cr 97.86(11) . . ?
C11 P1 Cr 115.47(12) . . ?
C5 P1 Cr 118.01(12) . . ?
C23 P2 C17 112.19(18) . . ?
C23 P2 C3 102.55(16) . . ?
C17 P2 C3 107.38(18) . . ?
C23 P2 Cr 117.24(12) . . ?
C17 P2 Cr 116.33(13) . . ?
C3 P2 Cr 98.53(11) . . ?
C2 N C4 111.8(2) . . ?
C2 N Cr 114.0(2) . . ?
C4 N Cr 114.2(2) . . ?
C2 N H1 105.3 . . ?
C4 N H1 105.3 . . ?
Cr N H1 105.3 . . ?
C2 C1 P1 109.5(2) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N C2 C1 110.5(3) . . ?
N C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 P2 111.5(2) . . ?
C4 C3 H3A 109.3 . . ?
P2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
P2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N C4 C3 110.7(3) . . ?
N C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 110.7(3) . . ?
C10 C5 P1 114.0(2) . . ?
C6 C5 P1 115.2(3) . . ?
C10 C5 H5 105.3 . . ?
C6 C5 H5 105.3 . . ?
P1 C5 H5 105.3 . . ?
C7 C6 C5 109.5(3) . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 112.3(4) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 111.5(4) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.2(4) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C5 C10 C9 110.8(3) . . ?
C5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C16 C11 C12 109.9(3) . . ?
C16 C11 P1 112.1(3) . . ?
C12 C11 P1 119.0(3) . . ?
C16 C11 H11 104.8 . . ?
C12 C11 H11 104.8 . . ?
P1 C11 H11 104.8 . . ?
C13 C12 C11 110.1(3) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 112.1(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 111.4(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.9(4) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 110.2(4) . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 113.5(4) . . ?
C18 C17 P2 118.9(3) . . ?
C22 C17 P2 111.2(3) . . ?
C18 C17 H17 103.7 . . ?
C22 C17 H17 103.7 . . ?
P2 C17 H17 103.7 . . ?
C17 C18 C19 110.2(4) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.8(4) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 111.4(5) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 114.7(5) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C17 C22 C21 111.4(4) . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 110.1(3) . . ?
C24 C23 P2 112.9(2) . . ?
C28 C23 P2 118.0(2) . . ?
C24 C23 H23 104.9 . . ?
C28 C23 H23 104.9 . . ?
P2 C23 H23 104.9 . . ?
C23 C24 C25 109.2(3) . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C24 111.2(4) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.3(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.3(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 109.9(3) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O C29 C30 120.2(7) . . ?
O C29 C31 121.2(7) . . ?
C30 C29 C31 118.5(5) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr N 2.137(3) . ?
Cr Cl1 2.2898(10) . ?
Cr Cl2 2.3090(11) . ?
Cr Cl3 2.3616(11) . ?
Cr P1 2.4662(10) . ?
Cr P2 2.4736(10) . ?
P1 C1 1.834(3) . ?
P1 C11 1.835(4) . ?
P1 C5 1.848(3) . ?
P2 C23 1.834(3) . ?
P2 C17 1.843(4) . ?
P2 C3 1.844(3) . ?
N C2 1.480(4) . ?
N C4 1.480(4) . ?
N H1 0.9500 . ?
C1 C2 1.521(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.518(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C10 1.522(5) . ?
C5 C6 1.537(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.523(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.507(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.515(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.523(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.533(5) . ?
C11 C12 1.537(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.517(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.508(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.504(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.527(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.486(6) . ?
C17 C22 1.511(6) . ?
C17 H17 0.9800 . ?
C18 C19 1.544(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.504(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.458(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.534(5) . ?
C23 C28 1.534(5) . ?
C23 H23 0.9800 . ?
C24 C25 1.535(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.526(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.514(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.525(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 O 1.179(7) . ?
C29 C30 1.450(8) . ?
C29 C31 1.460(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H1 Cl3 0.95 2.65 3.426(3) 139.5 3_775
