#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:55:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178540 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/46/4064643.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_4064643
loop_
_publ_author_name
'Albahily, Khalid'
'Licciulli, Sebastiano'
'Gambarotta, Sandro'
'Korobkov, Ilia'
'Chevalier, Reynald'
'Schuhen, Kathrine'
'Duchateau, Robbert'
_publ_section_title
;
 Highly Active Ethylene Oligomerization Catalysts
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3346
_journal_paper_doi               10.1021/om2002359
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C53 H82 Al2 Cl Cr N4 P2'
_chemical_formula_weight         978.58
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.589(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8861(12)
_cell_length_b                   23.091(2)
_cell_length_c                   18.7679(16)
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.25
_cell_volume                     5796.4(9)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26973
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            red_brown
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+30.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                2795
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002359_si_002.cif
_cod_data_source_block           sg3945
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4064643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.49646(5) 0.2500 0.0253(4) Uani 1 2 d S . .
N1 N 0.4592(4) 0.56448(19) 0.1860(2) 0.0288(11) Uani 1 1 d . . .
N2 N 0.5827(4) 0.42851(18) 0.2431(3) 0.0298(11) Uani 1 1 d . . .
P1 P 0.5000 0.61143(9) 0.2500 0.0286(5) Uani 1 2 d S . .
P2 P 0.5000 0.38116(9) 0.2500 0.0302(5) Uani 1 2 d S . .
C1 C 0.5931(5) 0.6586(2) 0.2313(3) 0.0385(15) Uani 1 1 d . . .
C2 C 0.6936(5) 0.6395(3) 0.2470(4) 0.0413(16) Uani 1 1 d . . .
H2A H 0.7146 0.6051 0.2748 0.050 Uiso 1 1 calc R . .
C3 C 0.7606(6) 0.6722(3) 0.2207(4) 0.056(2) Uani 1 1 d . . .
H3A H 0.8283 0.6601 0.2308 0.068 Uiso 1 1 calc R . .
C4 C 0.7310(7) 0.7217(3) 0.1803(4) 0.057(2) Uani 1 1 d . . .
H4A H 0.7776 0.7421 0.1608 0.069 Uiso 1 1 calc R . .
C5 C 0.6358(7) 0.7420(3) 0.1677(4) 0.061(2) Uani 1 1 d . . .
H5A H 0.6178 0.7778 0.1428 0.074 Uiso 1 1 calc R . .
C6 C 0.5652(6) 0.7103(3) 0.1912(4) 0.0444(17) Uani 1 1 d . . .
H6A H 0.4979 0.7234 0.1802 0.053 Uiso 1 1 calc R . .
C7 C 0.4301(4) 0.5698(2) 0.1029(3) 0.0309(13) Uani 1 1 d . . .
C8 C 0.5222(5) 0.5809(3) 0.0741(3) 0.0438(16) Uani 1 1 d . . .
H8A H 0.5713 0.5500 0.0913 0.066 Uiso 1 1 calc R . .
H8B H 0.5521 0.6183 0.0927 0.066 Uiso 1 1 calc R . .
H8C H 0.5019 0.5815 0.0199 0.066 Uiso 1 1 calc R . .
C9 C 0.3541(6) 0.6175(3) 0.0780(4) 0.0466(17) Uani 1 1 d . . .
H9A H 0.2968 0.6105 0.0980 0.070 Uiso 1 1 calc R . .
H9B H 0.3315 0.6180 0.0238 0.070 Uiso 1 1 calc R . .
H9C H 0.3846 0.6548 0.0959 0.070 Uiso 1 1 calc R . .
C10 C 0.3848(5) 0.5127(3) 0.0726(4) 0.0407(15) Uani 1 1 d . . .
H10A H 0.4346 0.4820 0.0882 0.061 Uiso 1 1 calc R . .
H10B H 0.3634 0.5146 0.0185 0.061 Uiso 1 1 calc R . .
H10C H 0.3269 0.5045 0.0915 0.061 Uiso 1 1 calc R . .
C11 C 0.4596(5) 0.3343(2) 0.1694(3) 0.0342(14) Uani 1 1 d . . .
C12 C 0.3856(5) 0.3523(3) 0.1085(4) 0.0395(15) Uani 1 1 d . . .
H12A H 0.3532 0.3883 0.1100 0.047 Uiso 1 1 calc R . .
C13 C 0.3581(6) 0.3191(4) 0.0459(4) 0.060(2) Uani 1 1 d . . .
H13A H 0.3094 0.3331 0.0037 0.072 Uiso 1 1 calc R . .
C14 C 0.4009(7) 0.2654(4) 0.0440(5) 0.069(2) Uani 1 1 d . . .
H14A H 0.3795 0.2415 0.0014 0.083 Uiso 1 1 calc R . .
C15 C 0.4740(7) 0.2467(4) 0.1034(6) 0.070(3) Uani 1 1 d . . .
H15A H 0.5052 0.2104 0.1013 0.084 Uiso 1 1 calc R . .
C16 C 0.5037(5) 0.2802(3) 0.1675(4) 0.0493(19) Uani 1 1 d . . .
H16A H 0.5534 0.2664 0.2093 0.059 Uiso 1 1 calc R . .
C17 C 0.6772(4) 0.4226(3) 0.2197(3) 0.0340(14) Uani 1 1 d . . .
C18 C 0.6524(5) 0.4149(3) 0.1352(4) 0.0457(17) Uani 1 1 d . . .
H18A H 0.6118 0.4476 0.1108 0.069 Uiso 1 1 calc R . .
H18B H 0.6151 0.3788 0.1210 0.069 Uiso 1 1 calc R . .
H18C H 0.7146 0.4134 0.1200 0.069 Uiso 1 1 calc R . .
C19 C 0.7405(5) 0.3725(3) 0.2585(4) 0.0499(18) Uani 1 1 d . . .
H19A H 0.7549 0.3776 0.3122 0.075 Uiso 1 1 calc R . .
H19B H 0.8034 0.3714 0.2442 0.075 Uiso 1 1 calc R . .
H19C H 0.7042 0.3361 0.2441 0.075 Uiso 1 1 calc R . .
C20 C 0.7338(5) 0.4802(3) 0.2408(4) 0.0456(17) Uani 1 1 d . . .
H20A H 0.7492 0.4859 0.2944 0.068 Uiso 1 1 calc R . .
H20B H 0.6921 0.5123 0.2155 0.068 Uiso 1 1 calc R . .
H20C H 0.7962 0.4791 0.2258 0.068 Uiso 1 1 calc R . .
Cl1 Cl -0.0937(3) 0.5206(3) 0.4696(3) 0.0891(16) Uani 0.50 1 d P A -1
Al1 Al 1.0401(6) 0.5551(4) 0.4324(5) 0.095(3) Uani 0.50 1 d PD B -1
C21 C 0.9655(15) 0.5943(9) 0.3409(10) 0.116(3) Uani 0.50 1 d PD B -1
H21A H 0.9329 0.5652 0.3042 0.175 Uiso 0.50 1 calc PR B -1
H21B H 1.0119 0.6173 0.3212 0.175 Uiso 0.50 1 calc PR B -1
H21C H 0.9148 0.6197 0.3516 0.175 Uiso 0.50 1 calc PR B -1
C22 C 1.1080(16) 0.4844(7) 0.4130(13) 0.116(3) Uani 0.50 1 d PD B -1
H22A H 1.0651 0.4641 0.3704 0.175 Uiso 0.50 1 calc PR B -1
H22B H 1.1214 0.4592 0.4565 0.175 Uiso 0.50 1 calc PR B -1
H22C H 1.1712 0.4949 0.4025 0.175 Uiso 0.50 1 calc PR B -1
C23 C 1.1124(15) 0.6038(8) 0.5120(11) 0.116(3) Uani 0.50 1 d PD B -1
H23A H 1.0695 0.6358 0.5187 0.175 Uiso 0.50 1 calc PR B -1
H23B H 1.1719 0.6192 0.5001 0.175 Uiso 0.50 1 calc PR B -1
H23C H 1.1326 0.5810 0.5576 0.175 Uiso 0.50 1 calc PR B -1
Al2 Al -0.0473(4) 0.4787(3) 0.5906(4) 0.0749(18) Uani 0.50 1 d PD A -1
C24 C -0.1681(12) 0.4341(8) 0.5835(15) 0.116(3) Uani 0.50 1 d PD A -1
H24A H -0.2241 0.4605 0.5814 0.175 Uiso 0.50 1 calc PR A -1
H24B H -0.1583 0.4089 0.6270 0.175 Uiso 0.50 1 calc PR A -1
H24C H -0.1829 0.4103 0.5386 0.175 Uiso 0.50 1 calc PR A -1
C25 C -0.0353(14) 0.5508(7) 0.6468(14) 0.116(3) Uani 0.50 1 d PD A -1
H25A H 0.0284 0.5695 0.6479 0.175 Uiso 0.50 1 calc PR A -1
H25B H -0.0378 0.5423 0.6974 0.175 Uiso 0.50 1 calc PR A -1
H25C H -0.0906 0.5767 0.6232 0.175 Uiso 0.50 1 calc PR A -1
C26 C 0.0743(11) 0.4348(8) 0.6017(16) 0.116(3) Uani 0.50 1 d PD A -1
H26A H 0.1310 0.4615 0.6082 0.175 Uiso 0.50 1 calc PR A -1
H26B H 0.0687 0.4111 0.5575 0.175 Uiso 0.50 1 calc PR A -1
H26C H 0.0849 0.4096 0.6452 0.175 Uiso 0.50 1 calc PR A -1
C27 C 0.2724(16) 0.7658(11) 1.0235(9) 0.135(10) Uiso 0.50 1 d PGD C -1
C28 C 0.2951(14) 0.7677(9) 0.9557(9) 0.144(19) Uiso 0.50 1 d PGD C -1
H28A H 0.3498 0.7903 0.9503 0.173 Uiso 0.50 1 calc PR C -1
C29 C 0.2377(14) 0.7364(8) 0.8960(7) 0.092(6) Uiso 0.50 1 d PG C -1
H29A H 0.2532 0.7377 0.8497 0.111 Uiso 0.50 1 calc PR C -1
C30 C 0.1576(14) 0.7034(8) 0.9040(8) 0.22(3) Uiso 0.50 1 d PG C -1
H30A H 0.1184 0.6820 0.8631 0.261 Uiso 0.50 1 calc PR C -1
C31 C 0.1349(11) 0.7015(6) 0.9717(10) 0.097(7) Uiso 0.50 1 d PG C -1
H31A H 0.0802 0.6789 0.9772 0.116 Uiso 0.50 1 calc PR C -1
C32 C 0.1923(13) 0.7327(8) 1.0314(8) 0.081(9) Uiso 0.50 1 d PGD C -1
H32A H 0.1768 0.7315 1.0777 0.097 Uiso 0.50 1 calc PR C -1
C33 C 0.3346(16) 0.7968(10) 1.0886(11) 0.096(11) Uiso 0.50 1 d PD C -1
H33A H 0.3070 0.7908 1.1310 0.144 Uiso 0.50 1 calc PR C -1
H33B H 0.3348 0.8383 1.0776 0.144 Uiso 0.50 1 calc PR C -1
H33C H 0.4031 0.7819 1.1004 0.144 Uiso 0.50 1 calc PR C -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'
Al Al 0.0645 0.0514 '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
N1 Cr1 N1 73.9(3) 2_655 .
N1 Cr1 N2 132.34(18) 2_655 2_655
N1 Cr1 N2 126.8(2) . 2_655
N1 Cr1 N2 126.8(2) 2_655 .
N1 Cr1 N2 132.34(18) . .
N2 Cr1 N2 74.4(3) 2_655 .
N1 Cr1 P1 36.97(14) 2_655 .
N1 Cr1 P1 36.97(14) . .
N2 Cr1 P1 142.82(13) 2_655 .
N2 Cr1 P1 142.82(13) . .
N1 Cr1 P2 143.03(14) 2_655 .
N1 Cr1 P2 143.03(14) . .
N2 Cr1 P2 37.18(13) 2_655 .
N2 Cr1 P2 37.18(13) . .
P1 Cr1 P2 180.0 . .
C7 N1 P1 131.4(4) . .
C7 N1 Cr1 130.6(4) . .
P1 N1 Cr1 95.6(2) . .
C17 N2 P2 131.3(4) . .
C17 N2 Cr1 131.6(4) . .
P2 N2 Cr1 95.4(2) . .
N1 P1 N1 94.9(3) . 2_655
N1 P1 C1 115.4(3) . 2_655
N1 P1 C1 113.1(2) 2_655 2_655
N1 P1 C1 113.0(2) . .
N1 P1 C1 115.4(3) 2_655 .
C1 P1 C1 105.3(4) 2_655 .
N1 P1 Cr1 47.47(16) . .
N1 P1 Cr1 47.47(16) 2_655 .
C1 P1 Cr1 127.3(2) 2_655 .
C1 P1 Cr1 127.3(2) . .
N2 P2 N2 94.8(3) . 2_655
N2 P2 C11 113.7(3) . 2_655
N2 P2 C11 113.7(2) 2_655 2_655
N2 P2 C11 113.7(2) . .
N2 P2 C11 113.7(3) 2_655 .
C11 P2 C11 107.1(4) 2_655 .
N2 P2 Cr1 47.42(17) . .
N2 P2 Cr1 47.42(17) 2_655 .
C11 P2 Cr1 126.4(2) 2_655 .
C11 P2 Cr1 126.4(2) . .
C2 C1 C6 119.3(6) . .
C2 C1 P1 119.4(5) . .
C6 C1 P1 120.6(5) . .
C1 C2 C3 118.2(7) . .
C4 C3 C2 121.4(8) . .
C3 C4 C5 121.0(7) . .
C6 C5 C4 120.0(7) . .
C5 C6 C1 120.0(7) . .
C10 C7 C8 108.4(5) . .
C10 C7 N1 106.7(5) . .
C8 C7 N1 111.1(5) . .
C10 C7 C9 109.6(5) . .
C8 C7 C9 110.4(5) . .
N1 C7 C9 110.6(5) . .
C16 C11 C12 118.8(6) . .
C16 C11 P2 120.9(5) . .
C12 C11 P2 120.3(5) . .
C13 C12 C11 121.1(7) . .
C14 C13 C12 120.2(8) . .
C13 C14 C15 119.7(8) . .
C14 C15 C16 120.9(8) . .
C11 C16 C15 119.2(8) . .
N2 C17 C20 105.9(5) . .
N2 C17 C19 111.7(5) . .
C20 C17 C19 110.2(6) . .
N2 C17 C18 110.0(5) . .
C20 C17 C18 108.7(5) . .
C19 C17 C18 110.3(5) . .
C23 Al1 C22 116.9(8) . .
C23 Al1 C21 116.8(8) . .
C22 Al1 C21 112.6(8) . .
C24 Al2 C26 116.2(8) . .
C24 Al2 C25 115.8(8) . .
C26 Al2 C25 116.3(8) . .
C24 Al2 Cl1 98.2(8) . .
C26 Al2 Cl1 108.6(9) . .
C25 Al2 Cl1 97.5(8) . .
C28 C27 C32 120.0 . .
C28 C27 C33 121.1(7) . .
C32 C27 C33 118.9(7) . .
C27 C28 C29 120.0 . .
C30 C29 C28 120.0 . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C27 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 1.966(4) 2_655
Cr1 N1 1.966(4) .
Cr1 N2 1.969(5) 2_655
Cr1 N2 1.969(5) .
Cr1 P1 2.655(2) .
Cr1 P2 2.662(2) .
N1 C7 1.507(7) .
N1 P1 1.604(5) .
N2 C17 1.497(7) .
N2 P2 1.616(5) .
P1 N1 1.604(5) 2_655
P1 C1 1.796(6) 2_655
P1 C1 1.796(6) .
P2 N2 1.616(5) 2_655
P2 C11 1.821(6) 2_655
P2 C11 1.821(6) .
C1 C2 1.417(10) .
C1 C6 1.409(9) .
C2 C3 1.389(9) .
C3 C4 1.371(11) .
C4 C5 1.361(12) .
C5 C6 1.388(10) .
C7 C10 1.505(8) .
C7 C8 1.539(8) .
C7 C9 1.509(8) .
C11 C16 1.396(8) .
C11 C12 1.379(9) .
C12 C13 1.368(10) .
C13 C14 1.381(12) .
C14 C15 1.360(13) .
C15 C16 1.396(11) .
C17 C20 1.542(8) .
C17 C19 1.516(9) .
C17 C18 1.540(9) .
Cl1 Al2 2.391(9) .
Al1 C23 1.921(15) .
Al1 C22 1.967(14) .
Al1 C21 1.971(14) .
Al2 C24 1.943(14) .
Al2 C26 1.933(14) .
Al2 C25 1.952(15) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 C33 1.478(16) .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
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_4
N1 Cr1 N1 C7 163.6(6) 2_655 .
N2 Cr1 N1 C7 -65.1(5) 2_655 .
N2 Cr1 N1 C7 38.0(6) . .
P1 Cr1 N1 C7 163.6(6) . .
P2 Cr1 N1 C7 -16.4(6) . .
N1 Cr1 N1 P1 0.0 2_655 .
N2 Cr1 N1 P1 131.3(2) 2_655 .
N2 Cr1 N1 P1 -125.6(2) . .
P2 Cr1 N1 P1 180.000(1) . .
N1 Cr1 N2 C17 -62.3(5) 2_655 .
N1 Cr1 N2 C17 40.1(6) . .
N2 Cr1 N2 C17 166.1(6) 2_655 .
P1 Cr1 N2 C17 -13.9(6) . .
P2 Cr1 N2 C17 166.1(6) . .
N1 Cr1 N2 P2 131.6(2) 2_655 .
N1 Cr1 N2 P2 -126.0(2) . .
N2 Cr1 N2 P2 0.0 2_655 .
P1 Cr1 N2 P2 180.0 . .
C7 N1 P1 N1 -163.4(6) . 2_655
Cr1 N1 P1 N1 0.0 . 2_655
C7 N1 P1 C1 78.2(5) . 2_655
Cr1 N1 P1 C1 -118.4(3) . 2_655
C7 N1 P1 C1 -43.1(6) . .
Cr1 N1 P1 C1 120.3(3) . .
C7 N1 P1 Cr1 -163.4(6) . .
N1 Cr1 P1 N1 179.996(1) 2_655 .
N2 Cr1 P1 N1 -84.2(3) 2_655 .
N2 Cr1 P1 N1 95.8(3) . .
P2 Cr1 P1 N1 102(100) . .
N1 Cr1 P1 N1 180.004(1) . 2_655
N2 Cr1 P1 N1 95.8(3) 2_655 2_655
N2 Cr1 P1 N1 -84.2(3) . 2_655
P2 Cr1 P1 N1 -78(100) . 2_655
N1 Cr1 P1 C1 -88.2(3) 2_655 2_655
N1 Cr1 P1 C1 91.8(3) . 2_655
N2 Cr1 P1 C1 7.6(3) 2_655 2_655
N2 Cr1 P1 C1 -172.4(3) . 2_655
P2 Cr1 P1 C1 -166(100) . 2_655
N1 Cr1 P1 C1 91.8(3) 2_655 .
N1 Cr1 P1 C1 -88.2(3) . .
N2 Cr1 P1 C1 -172.4(3) 2_655 .
N2 Cr1 P1 C1 7.6(3) . .
P2 Cr1 P1 C1 14(100) . .
C17 N2 P2 N2 -166.1(6) . 2_655
Cr1 N2 P2 N2 0.0 . 2_655
C17 N2 P2 C11 75.3(5) . 2_655
Cr1 N2 P2 C11 -118.5(2) . 2_655
C17 N2 P2 C11 -47.6(6) . .
Cr1 N2 P2 C11 118.5(3) . .
C17 N2 P2 Cr1 -166.1(6) . .
N1 Cr1 P2 N2 -84.2(3) 2_655 .
N1 Cr1 P2 N2 95.8(3) . .
N2 Cr1 P2 N2 180.0 2_655 .
P1 Cr1 P2 N2 -6(100) . .
N1 Cr1 P2 N2 95.8(3) 2_655 2_655
N1 Cr1 P2 N2 -84.2(3) . 2_655
N2 Cr1 P2 N2 180.0 . 2_655
P1 Cr1 P2 N2 174(100) . 2_655
N1 Cr1 P2 C11 5.8(3) 2_655 2_655
N1 Cr1 P2 C11 -174.2(3) . 2_655
N2 Cr1 P2 C11 -90.0(3) 2_655 2_655
N2 Cr1 P2 C11 90.0(3) . 2_655
P1 Cr1 P2 C11 84(100) . 2_655
N1 Cr1 P2 C11 -174.2(3) 2_655 .
N1 Cr1 P2 C11 5.8(3) . .
N2 Cr1 P2 C11 90.0(3) 2_655 .
N2 Cr1 P2 C11 -90.0(3) . .
P1 Cr1 P2 C11 -96(100) . .
N1 P1 C1 C2 -81.6(6) . .
N1 P1 C1 C2 26.2(6) 2_655 .
C1 P1 C1 C2 151.6(6) 2_655 .
Cr1 P1 C1 C2 -28.4(6) . .
N1 P1 C1 C6 88.7(5) . .
N1 P1 C1 C6 -163.5(5) 2_655 .
C1 P1 C1 C6 -38.1(4) 2_655 .
Cr1 P1 C1 C6 141.9(4) . .
C6 C1 C2 C3 -1.2(9) . .
P1 C1 C2 C3 169.2(5) . .
C1 C2 C3 C4 -0.3(10) . .
C2 C3 C4 C5 3.2(11) . .
C3 C4 C5 C6 -4.7(12) . .
C4 C5 C6 C1 3.2(11) . .
C2 C1 C6 C5 -0.3(9) . .
P1 C1 C6 C5 -170.5(5) . .
P1 N1 C7 C10 -172.7(4) . .
Cr1 N1 C7 C10 29.3(7) . .
P1 N1 C7 C8 69.4(6) . .
Cr1 N1 C7 C8 -88.6(6) . .
P1 N1 C7 C9 -53.6(7) . .
Cr1 N1 C7 C9 148.4(4) . .
N2 P2 C11 C16 95.1(5) . .
N2 P2 C11 C16 -157.8(5) 2_655 .
C11 P2 C11 C16 -31.3(4) 2_655 .
Cr1 P2 C11 C16 148.7(4) . .
N2 P2 C11 C12 -83.8(5) . .
N2 P2 C11 C12 23.3(6) 2_655 .
C11 P2 C11 C12 149.8(6) 2_655 .
Cr1 P2 C11 C12 -30.2(6) . .
C16 C11 C12 C13 -2.5(9) . .
P2 C11 C12 C13 176.4(5) . .
C11 C12 C13 C14 3.1(11) . .
C12 C13 C14 C15 -3.0(12) . .
C13 C14 C15 C16 2.4(13) . .
C12 C11 C16 C15 1.9(10) . .
P2 C11 C16 C15 -177.0(6) . .
C14 C15 C16 C11 -1.8(12) . .
P2 N2 C17 C20 -168.1(5) . .
Cr1 N2 C17 C20 30.5(7) . .
P2 N2 C17 C19 -48.1(7) . .
Cr1 N2 C17 C19 150.5(5) . .
P2 N2 C17 C18 74.6(6) . .
Cr1 N2 C17 C18 -86.8(6) . .
C32 C27 C28 C29 0.0 . .
C33 C27 C28 C29 178(3) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
C33 C27 C32 C31 -178(3) . .
