#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/46/4074609.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_4074609
loop_
_publ_author_name
'Schofer, Susan J.'
'Day, Michael W.'
'Henling, Lawrence M.'
'Labinger, Jay A.'
'Bercaw, John E.'
_publ_section_title
;
 Ethylene Trimerization Catalysts Based on Chromium Complexes with a
 Nitrogen-Bridged Diphosphine Ligand Havingortho-Methoxyaryl
 orortho-Thiomethoxy Substituents:  Well-Defined Catalyst
 Precursors and Investigations of the Mechanism
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2743
_journal_paper_doi               10.1021/om0506062
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C44 H43.5 Cl Cr N O4 P2'
_chemical_formula_weight         799.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.9640(10)
_cell_angle_beta                 92.9940(10)
_cell_angle_gamma                115.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5083(6)
_cell_length_b                   11.2424(7)
_cell_length_c                   18.3603(10)
_cell_measurement_reflns_used    11713
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.19
_cell_volume                     1951.8(2)
_computing_cell_refinement       'Bruker SAINT v6.45'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.45'
_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      98(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans at 5 φ settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32181
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dichroic Green/brown'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin hexagon'
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                7848
_reflns_number_total             11984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0506062si20050719_025941.cif
_cod_data_source_block           sjs15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H43.50 Cl Cr N O4 P2'
_cod_database_code               4074609
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr Cr 0.11596(3) 0.89488(3) 0.192564(18) 0.01536(9) Uani 1 1 d .
Cl1 Cl -0.07359(6) 0.91166(5) 0.13281(3) 0.02299(13) Uani 1 1 d .
P1 P 0.36233(6) 0.93894(5) 0.22136(3) 0.01464(12) Uani 1 1 d .
P2 P 0.28898(6) 1.14470(5) 0.21767(3) 0.01509(12) Uani 1 1 d .
O1 O 0.22668(14) 0.90578(14) 0.07830(7) 0.0175(3) Uani 1 1 d .
O2 O 0.34535(16) 0.68543(14) 0.25750(8) 0.0235(3) Uani 1 1 d .
O3 O 0.06136(16) 1.18625(15) 0.26899(9) 0.0261(4) Uani 1 1 d .
O4 O 0.52487(16) 1.42256(14) 0.21743(8) 0.0249(4) Uani 1 1 d .
N1 N 0.43038(17) 1.10595(16) 0.22316(9) 0.0152(4) Uani 1 1 d .
C1 C 0.5786(2) 1.1876(2) 0.21016(12) 0.0216(5) Uani 1 1 d .
H1A H 0.6278 1.1311 0.2036 0.032 Uiso 1 1 calc R
H1B H 0.6250 1.2535 0.2523 0.032 Uiso 1 1 calc R
H1C H 0.5813 1.2324 0.1659 0.032 Uiso 1 1 calc R
C2 C 0.4200(2) 0.88471(19) 0.13963(11) 0.0158(4) Uani 1 1 d .
C3 C 0.5357(2) 0.8557(2) 0.13815(12) 0.0182(4) Uani 1 1 d .
H3 H 0.5911 0.8644 0.1825 0.022 Uiso 1 1 calc R
C4 C 0.5713(2) 0.8143(2) 0.07282(12) 0.0214(5) Uani 1 1 d .
H4 H 0.6513 0.7954 0.0723 0.026 Uiso 1 1 calc R
C5 C 0.4907(2) 0.8007(2) 0.00879(12) 0.0226(5) Uani 1 1 d .
H5 H 0.5145 0.7705 -0.0358 0.027 Uiso 1 1 calc R
C6 C 0.3750(2) 0.8301(2) 0.00790(12) 0.0216(5) Uani 1 1 d .
H6 H 0.3208 0.8213 -0.0369 0.026 Uiso 1 1 calc R
C7 C 0.3396(2) 0.87262(19) 0.07326(11) 0.0164(4) Uani 1 1 d .
C8 C 0.1571(2) 0.9084(2) 0.00951(11) 0.0212(5) Uani 1 1 d .
H8A H 0.2254 0.9715 -0.0194 0.032 Uiso 1 1 calc R
H8B H 0.0815 0.9353 0.0184 0.032 Uiso 1 1 calc R
H8C H 0.1169 0.8202 -0.0174 0.032 Uiso 1 1 calc R
C9 C 0.4520(2) 0.9078(2) 0.29987(11) 0.0190(5) Uani 1 1 d .
C10 C 0.5329(2) 1.0106(2) 0.35398(12) 0.0244(5) Uani 1 1 d .
H10 H 0.5533 1.0991 0.3457 0.029 Uiso 1 1 calc R
C11 C 0.5832(3) 0.9848(3) 0.41926(12) 0.0299(6) Uani 1 1 d .
H11 H 0.6402 1.0552 0.4551 0.036 Uiso 1 1 calc R
C12 C 0.5498(3) 0.8554(3) 0.43176(13) 0.0305(6) Uani 1 1 d .
H12 H 0.5818 0.8375 0.4773 0.037 Uiso 1 1 calc R
C13 C 0.4704(2) 0.7509(2) 0.37929(13) 0.0284(5) Uani 1 1 d .
H13 H 0.4490 0.6625 0.3883 0.034 Uiso 1 1 calc R
C14 C 0.4227(2) 0.7786(2) 0.31295(12) 0.0202(5) Uani 1 1 d .
C15 C 0.2932(3) 0.5487(2) 0.27191(15) 0.0343(6) Uani 1 1 d .
H15A H 0.3731 0.5271 0.2822 0.051 Uiso 1 1 calc R
H15B H 0.2337 0.4920 0.2290 0.051 Uiso 1 1 calc R
H15C H 0.2376 0.5343 0.3144 0.051 Uiso 1 1 calc R
C16 C 0.2964(2) 1.2375(2) 0.30432(11) 0.0176(4) Uani 1 1 d .
C17 C 0.4144(2) 1.2960(2) 0.35538(12) 0.0227(5) Uani 1 1 d .
H17 H 0.5011 1.2951 0.3439 0.027 Uiso 1 1 calc R
C18 C 0.4066(3) 1.3554(2) 0.42265(12) 0.0279(5) Uani 1 1 d .
H18 H 0.4881 1.3967 0.4565 0.033 Uiso 1 1 calc R
C19 C 0.2808(3) 1.3544(2) 0.44009(13) 0.0304(6) Uani 1 1 d .
H19 H 0.2758 1.3935 0.4868 0.037 Uiso 1 1 calc R
C20 C 0.1610(3) 1.2977(2) 0.39124(13) 0.0274(5) Uani 1 1 d .
H20 H 0.0745 1.2976 0.4039 0.033 Uiso 1 1 calc R
C21 C 0.1707(2) 1.2407(2) 0.32297(12) 0.0211(5) Uani 1 1 d .
C22 C -0.0796(2) 1.1434(2) 0.29105(15) 0.0329(6) Uani 1 1 d .
H22A H -0.0926 1.0851 0.3301 0.049 Uiso 1 1 calc R
H22B H -0.1480 1.0954 0.2490 0.049 Uiso 1 1 calc R
H22C H -0.0941 1.2204 0.3091 0.049 Uiso 1 1 calc R
C23 C 0.3183(2) 1.2634(2) 0.15088(11) 0.0161(4) Uani 1 1 d .
C24 C 0.2160(2) 1.2280(2) 0.09189(11) 0.0206(5) Uani 1 1 d .
H24 H 0.1382 1.1435 0.0875 0.025 Uiso 1 1 calc R
C25 C 0.2255(3) 1.3135(2) 0.03959(12) 0.0251(5) Uani 1 1 d .
H25 H 0.1562 1.2870 -0.0010 0.030 Uiso 1 1 calc R
C26 C 0.3360(3) 1.4371(2) 0.04686(13) 0.0281(5) Uani 1 1 d .
H26 H 0.3418 1.4962 0.0113 0.034 Uiso 1 1 calc R
C27 C 0.4395(2) 1.4773(2) 0.10529(12) 0.0248(5) Uani 1 1 d .
H27 H 0.5160 1.5627 0.1095 0.030 Uiso 1 1 calc R
C28 C 0.4293(2) 1.3906(2) 0.15731(12) 0.0196(5) Uani 1 1 d .
C29 C 0.6433(3) 1.5497(2) 0.22507(15) 0.0366(6) Uani 1 1 d .
H29A H 0.6991 1.5577 0.1830 0.055 Uiso 1 1 calc R
H29B H 0.7021 1.5595 0.2703 0.055 Uiso 1 1 calc R
H29C H 0.6096 1.6188 0.2271 0.055 Uiso 1 1 calc R
C30 C 0.0378(2) 0.6905(2) 0.17904(12) 0.0188(5) Uani 1 1 d .
C31 C -0.0010(3) 0.6208(2) 0.11013(13) 0.0278(5) Uani 1 1 d .
H31 H 0.0143 0.6692 0.0685 0.033 Uiso 1 1 calc R
C32 C -0.0616(3) 0.4827(2) 0.09853(14) 0.0330(6) Uani 1 1 d .
H32 H -0.0884 0.4397 0.0501 0.040 Uiso 1 1 calc R
C33 C -0.0822(3) 0.4098(2) 0.15733(14) 0.0301(6) Uani 1 1 d .
H33 H -0.1219 0.3162 0.1502 0.036 Uiso 1 1 calc R
C34 C -0.0441(3) 0.4748(2) 0.22705(14) 0.0321(6) Uani 1 1 d .
H34 H -0.0582 0.4252 0.2682 0.039 Uiso 1 1 calc R
C35 C 0.0145(2) 0.6117(2) 0.23791(13) 0.0257(5) Uani 1 1 d .
H35 H 0.0399 0.6536 0.2866 0.031 Uiso 1 1 calc R
C36 C 0.0567(2) 0.8930(2) 0.29663(11) 0.0185(5) Uani 1 1 d .
C37 C -0.0877(2) 0.8354(2) 0.30627(13) 0.0242(5) Uani 1 1 d .
H37 H -0.1537 0.8055 0.2641 0.029 Uiso 1 1 calc R
C38 C -0.1379(3) 0.8203(2) 0.37488(13) 0.0279(5) Uani 1 1 d .
H38 H -0.2366 0.7783 0.3790 0.034 Uiso 1 1 calc R
C39 C -0.0463(3) 0.8655(2) 0.43640(13) 0.0316(6) Uani 1 1 d .
H39 H -0.0809 0.8564 0.4835 0.038 Uiso 1 1 calc R
C40 C 0.0980(3) 0.9251(2) 0.42999(12) 0.0268(5) Uani 1 1 d .
H40 H 0.1623 0.9567 0.4728 0.032 Uiso 1 1 calc R
C41 C 0.1483(2) 0.9384(2) 0.36143(12) 0.0216(5) Uani 1 1 d .
H41 H 0.2473 0.9792 0.3580 0.026 Uiso 1 1 calc R
Cl5 Cl -0.2392(3) 0.3575(3) 0.44145(16) 0.0696(7) Uani 0.50 1 d P
C51 C -0.0731(4) 0.4569(4) 0.4820(3) 0.0357(13) Uani 0.50 1 d PG
C52 C 0.0085(5) 0.5697(5) 0.44959(19) 0.044(5) Uani 0.50 1 d PG
H52A H -0.0296 0.5894 0.4061 0.052 Uiso 0.50 1 d P
C53 C 0.1439(5) 0.6524(4) 0.4804(3) 0.0458(15) Uani 0.50 1 d PG
H53A H 0.1991 0.7304 0.4581 0.055 Uiso 0.50 1 d P
C54 C 0.1978(4) 0.6224(5) 0.5437(3) 0.051(3) Uani 0.50 1 d PG
H54A H 0.2911 0.6806 0.5652 0.061 Uiso 0.50 1 d P
C55 C 0.1163(6) 0.5096(5) 0.5761(2) 0.0516(18) Uani 0.50 1 d PG
H55A H 0.1543 0.4899 0.6202 0.062 Uiso 0.50 1 d P
C56 C -0.0191(5) 0.4269(4) 0.5453(2) 0.035(4) Uani 0.50 1 d PG
H56A H -0.0744 0.3489 0.5682 0.042 Uiso 0.50 1 d P
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'
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'
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'
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
C36 Cr C30 92.04(8) . . yes
C36 Cr Cl1 98.45(6) . . yes
C30 Cr Cl1 97.71(6) . . yes
C36 Cr O1 170.17(7) . . yes
C30 Cr O1 89.39(7) . . yes
Cl1 Cr O1 90.99(4) . . yes
C36 Cr P1 98.84(6) . . yes
C30 Cr P1 96.26(6) . . yes
Cl1 Cr P1 157.30(3) . . yes
O1 Cr P1 71.34(3) . . yes
C36 Cr P2 90.97(6) . . yes
C30 Cr P2 161.72(6) . . yes
Cl1 Cr P2 99.67(2) . . yes
O1 Cr P2 84.71(4) . . yes
P1 Cr P2 65.458(19) . . yes
N1 P1 C2 105.22(9) . . ?
N1 P1 C9 105.45(9) . . ?
C2 P1 C9 107.58(9) . . ?
N1 P1 Cr 96.84(6) . . ?
C2 P1 Cr 106.80(7) . . ?
C9 P1 Cr 131.83(7) . . ?
N1 P2 C23 108.39(9) . . ?
N1 P2 C16 106.82(9) . . ?
C23 P2 C16 103.91(9) . . ?
N1 P2 Cr 90.51(6) . . ?
C23 P2 Cr 124.03(7) . . ?
C16 P2 Cr 120.53(7) . . ?
C7 O1 C8 115.19(15) . . ?
C7 O1 Cr 120.74(11) . . ?
C8 O1 Cr 121.71(12) . . ?
C14 O2 C15 117.53(17) . . ?
C21 O3 C22 117.39(18) . . ?
C28 O4 C29 118.16(18) . . ?
C1 N1 P1 122.44(13) . . ?
C1 N1 P2 129.00(14) . . ?
P1 N1 P2 106.35(9) . . ?
C3 C2 C7 119.00(18) . . ?
C3 C2 P1 124.92(16) . . ?
C7 C2 P1 116.09(15) . . ?
C4 C3 C2 120.7(2) . . ?
C5 C4 C3 119.7(2) . . ?
C4 C5 C6 121.3(2) . . ?
C7 C6 C5 119.1(2) . . ?
C6 C7 O1 123.71(18) . . ?
C6 C7 C2 120.14(19) . . ?
O1 C7 C2 116.15(17) . . ?
C14 C9 C10 118.85(19) . . ?
C14 C9 P1 119.95(16) . . ?
C10 C9 P1 120.40(16) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C11 C12 119.3(2) . . ?
C11 C12 C13 121.5(2) . . ?
C12 C13 C14 118.6(2) . . ?
O2 C14 C9 115.02(18) . . ?
O2 C14 C13 124.0(2) . . ?
C9 C14 C13 120.9(2) . . ?
C21 C16 C17 118.09(19) . . ?
C21 C16 P2 116.71(16) . . ?
C17 C16 P2 124.99(16) . . ?
C18 C17 C16 120.9(2) . . ?
C19 C18 C17 119.7(2) . . ?
C18 C19 C20 121.5(2) . . ?
C19 C20 C21 118.3(2) . . ?
O3 C21 C16 114.72(19) . . ?
O3 C21 C20 123.8(2) . . ?
C16 C21 C20 121.4(2) . . ?
C24 C23 C28 118.02(19) . . ?
C24 C23 P2 116.82(16) . . ?
C28 C23 P2 124.96(16) . . ?
C25 C24 C23 121.4(2) . . ?
C26 C25 C24 119.4(2) . . ?
C25 C26 C27 121.3(2) . . ?
C28 C27 C26 118.9(2) . . ?
O4 C28 C27 123.0(2) . . ?
O4 C28 C23 116.00(19) . . ?
C27 C28 C23 121.0(2) . . ?
C31 C30 C35 114.8(2) . . ?
C31 C30 Cr 121.56(16) . . ?
C35 C30 Cr 123.60(16) . . ?
C30 C31 C32 123.5(2) . . ?
C33 C32 C31 119.7(2) . . ?
C32 C33 C34 118.9(2) . . ?
C33 C34 C35 120.9(2) . . ?
C34 C35 C30 122.2(2) . . ?
C37 C36 C41 115.7(2) . . ?
C37 C36 Cr 118.32(16) . . ?
C41 C36 Cr 125.87(16) . . ?
C38 C37 C36 122.5(2) . . ?
C39 C38 C37 120.2(2) . . ?
C38 C39 C40 119.6(2) . . ?
C41 C40 C39 120.2(2) . . ?
C40 C41 C36 121.7(2) . . ?
C54 Cl5 C55 58.4(9) 2_566 2_566 ?
C54 Cl5 C51 13.0(12) 2_566 . ?
C55 Cl5 C51 45.5(3) 2_566 . ?
C54 Cl5 C53 34.5(9) 2_566 2_566 ?
C55 Cl5 C53 92.9(3) 2_566 2_566 ?
C51 Cl5 C53 47.4(3) . 2_566 ?
C54 C51 C55 66.0(4) 2_566 2_566 ?
C54 C51 C53 62.7(4) 2_566 2_566 ?
C55 C51 C53 128.7(6) 2_566 2_566 ?
C54 C51 C52 122.8(8) 2_566 . ?
C55 C51 C52 56.8(6) 2_566 . ?
C53 C51 C52 174.5(6) 2_566 . ?
C54 C51 C56 117.2(8) 2_566 . ?
C55 C51 C56 176.8(6) 2_566 . ?
C53 C51 C56 54.5(6) 2_566 . ?
C52 C51 C56 120.0 . . ?
C54 C51 C56 128.3(7) 2_566 2_566 ?
C55 C51 C56 62.3(4) 2_566 2_566 ?
C53 C51 C56 169.1(7) 2_566 2_566 ?
C52 C51 C56 5.5(3) . 2_566 ?
C56 C51 C56 114.5(3) . 2_566 ?
C54 C51 C52 119.9(7) 2_566 2_566 ?
C55 C51 C52 174.1(7) 2_566 2_566 ?
C53 C51 C52 57.2(4) 2_566 2_566 ?
C52 C51 C52 117.3(4) . 2_566 ?
C56 C51 C52 2.7(4) . 2_566 ?
C56 C51 C52 111.9(5) 2_566 2_566 ?
C54 C51 C51 174.8(10) 2_566 2_566 ?
C55 C51 C51 119.2(8) 2_566 2_566 ?
C53 C51 C51 112.1(8) 2_566 2_566 ?
C52 C51 C51 62.4(3) . 2_566 ?
C56 C51 C51 57.6(3) . 2_566 ?
C56 C51 C51 56.9(4) 2_566 2_566 ?
C52 C51 C51 54.9(4) 2_566 2_566 ?
C54 C51 Cl5 4.6(4) 2_566 . ?
C55 C51 Cl5 61.3(3) 2_566 . ?
C53 C51 Cl5 67.3(3) 2_566 . ?
C52 C51 Cl5 118.2(4) . . ?
C56 C51 Cl5 121.8(4) . . ?
C56 C51 Cl5 123.6(4) 2_566 . ?
C52 C51 Cl5 124.5(4) 2_566 . ?
C51 C51 Cl5 179.4(6) 2_566 . ?
C56 C52 C55 149(4) 2_566 2_566 ?
C56 C52 C53 28(4) 2_566 . ?
C55 C52 C53 177.2(6) 2_566 . ?
C56 C52 C51 92(4) 2_566 . ?
C55 C52 C51 57.2(6) 2_566 . ?
C53 C52 C51 120.0 . . ?
C56 C52 C51 29(4) 2_566 2_566 ?
C55 C52 C51 119.9(7) 2_566 2_566 ?
C53 C52 C51 57.3(3) . 2_566 ?
C51 C52 C51 62.7(3) . 2_566 ?
C56 C53 C51 62.7(3) 2_566 2_566 ?
C56 C53 C52 2.8(3) 2_566 . ?
C51 C53 C52 65.5(3) 2_566 . ?
C56 C53 C54 117.2(3) 2_566 . ?
C51 C53 C54 54.5(3) 2_566 . ?
C52 C53 C54 120.0 . . ?
C56 C53 Cl5 127.9(4) 2_566 2_566 ?
C51 C53 Cl5 65.3(3) 2_566 2_566 ?
C52 C53 Cl5 130.8(2) . 2_566 ?
C54 C53 Cl5 10.8(2) . 2_566 ?
Cl5 C54 C51 162.3(11) 2_566 2_566 ?
Cl5 C54 C55 105.2(11) 2_566 . ?
C51 C54 C55 57.2(3) 2_566 . ?
Cl5 C54 C53 134.8(11) 2_566 . ?
C51 C54 C53 62.8(3) 2_566 . ?
C55 C54 C53 120.0 . . ?
C52 C55 C51 66.0(3) 2_566 2_566 ?
C52 C55 C54 122.8(3) 2_566 . ?
C51 C55 C54 56.8(3) 2_566 . ?
C52 C55 C56 2.8(3) 2_566 . ?
C51 C55 C56 63.2(3) 2_566 . ?
C54 C55 C56 120.0 . . ?
C52 C55 Cl5 139.1(4) 2_566 2_566 ?
C51 C55 Cl5 73.2(4) 2_566 2_566 ?
C54 C55 Cl5 16.3(2) . 2_566 ?
C56 C55 Cl5 136.3(2) . 2_566 ?
C52 C56 C53 149(3) 2_566 2_566 ?
C52 C56 C55 28(3) 2_566 . ?
C53 C56 C55 177.2(6) 2_566 . ?
C52 C56 C51 148(3) 2_566 . ?
C53 C56 C51 62.8(6) 2_566 . ?
C55 C56 C51 120.0 . . ?
C52 C56 C51 83(3) 2_566 2_566 ?
C53 C56 C51 128.3(8) 2_566 2_566 ?
C55 C56 C51 54.5(3) . 2_566 ?
C51 C56 C51 65.5(3) . 2_566 ?
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 C36 2.039(2) . yes
Cr C30 2.077(2) . yes
Cr Cl1 2.3078(6) . yes
Cr O1 2.4371(14) . yes
Cr P1 2.4414(6) . yes
Cr P2 2.6096(6) . yes
P1 N1 1.6995(17) . ?
P1 C2 1.809(2) . ?
P1 C9 1.815(2) . ?
P2 N1 1.7168(17) . ?
P2 C23 1.816(2) . ?
P2 C16 1.820(2) . ?
O1 C7 1.392(2) . ?
O1 C8 1.434(2) . ?
O2 C14 1.356(2) . ?
O2 C15 1.446(3) . ?
O3 C21 1.370(3) . ?
O3 C22 1.440(3) . ?
O4 C28 1.371(2) . ?
O4 C29 1.434(3) . ?
N1 C1 1.477(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.387(3) . ?
C9 C14 1.392(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.397(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.372(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.396(3) . ?
C23 C24 1.394(3) . ?
C23 C28 1.403(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.374(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.387(3) . ?
C30 C31 1.385(3) . ?
C30 C35 1.411(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.371(3) . ?
C33 C34 1.379(3) . ?
C34 C35 1.388(3) . ?
C36 C37 1.402(3) . ?
C36 C41 1.408(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.361(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.384(3) . ?
Cl5 C54 0.459(6) 2_566 ?
Cl5 C55 1.574(8) 2_566 ?
Cl5 C51 1.717(4) . ?
Cl5 C53 1.744(8) 2_566 ?
C51 C54 1.274(7) 2_566 ?
C51 C55 1.279(10) 2_566 ?
C51 C53 1.392(10) 2_566 ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C56 1.401(9) 2_566 ?
C51 C52 1.505(9) 2_566 ?
C51 C51 1.509(7) 2_566 ?
C52 C56 0.133(8) 2_566 ?
C52 C55 1.274(10) 2_566 ?
C52 C53 1.3900 . ?
C52 C51 1.505(7) 2_566 ?
C53 C56 1.274(9) 2_566 ?
C53 C51 1.392(7) 2_566 ?
C53 C54 1.3900 . ?
C53 Cl5 1.744(7) 2_566 ?
C54 Cl5 0.459(5) 2_566 ?
C54 C51 1.274(7) 2_566 ?
C54 C55 1.3900 . ?
C55 C52 1.274(11) 2_566 ?
C55 C51 1.279(7) 2_566 ?
C55 C56 1.3900 . ?
C55 Cl5 1.574(8) 2_566 ?
C56 C52 0.133(11) 2_566 ?
C56 C53 1.274(11) 2_566 ?
C56 C51 1.401(7) 2_566 ?
