#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:09:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178682 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/93/4079318.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_4079318
loop_
_publ_author_name
'Kulangara, Shaneesh Vadake'
'Mason, Chris'
'Juba, Michael'
'Yang, Yun'
'Thapa, Indira'
'Gambarotta, Sandro'
'Korobkov, Ilia'
'Duchateau, Rob'
_publ_section_title
;
 Synthesis and Catalytic Oligomerization Activity of Chromium Catalysts of
 Ligand Systems with Switchable Connectivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6438
_journal_paper_doi               10.1021/om300673u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C88 H108 Al4 Cl8 Cr2 N2 O2 P4'
_chemical_formula_weight         1845.16
_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                 119.787(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.278(7)
_cell_length_b                   15.547(3)
_cell_length_c                   22.263(5)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.34
_cell_volume                     10898(4)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30718
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0654
_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)+(0.1004P)²+4.9585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3957
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300673u_si_002.cif
_cod_data_source_block           sg3809
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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               4079318
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 0.04844(3) 0.50617(7) 0.06747(5) 0.0475(3) Uani 1 1 d . . .
Al1 Al 0.09513(7) 0.70035(14) 0.19722(10) 0.0582(6) Uani 1 1 d D B .
Al2 Al 0.24229(6) 0.48914(14) 0.32039(10) 0.0541(6) Uani 1 1 d . . .
Cl1 Cl -0.01696(5) 0.44938(13) 0.05063(8) 0.0596(5) Uani 1 1 d . . .
Cl2 Cl 0.03425(6) 0.65502(13) 0.10384(10) 0.0733(6) Uani 1 1 d . . .
Cl3 Cl 0.25731(6) 0.47557(14) 0.23868(10) 0.0786(7) Uani 1 1 d . . .
Cl4 Cl 0.22478(7) 0.36529(13) 0.34031(12) 0.0835(7) Uani 1 1 d . . .
P1 P 0.12155(5) 0.49472(11) 0.08738(8) 0.0442(5) Uani 1 1 d . . .
P2 P 0.09461(6) 0.41713(12) 0.17082(9) 0.0480(5) Uani 1 1 d . . .
O1 O 0.12406(13) 0.6025(3) 0.2014(2) 0.0490(11) Uani 1 1 d . . .
N1 N 0.19167(16) 0.5599(3) 0.2802(3) 0.0427(13) Uani 1 1 d . . .
C1 C 0.1451(2) 0.4669(4) 0.1816(3) 0.0422(16) Uani 1 1 d . . .
H1A H 0.1694 0.4257 0.1989 0.051 Uiso 1 1 calc R . .
C2 C 0.1550(2) 0.5479(4) 0.2250(3) 0.0413(16) Uani 1 1 d . . .
C3 C 0.1140(2) 0.8020(4) 0.1674(4) 0.059(2) Uani 1 1 d D . .
H3A H 0.1307 0.8392 0.2082 0.071 Uiso 0.60 1 calc PR A 1
H3B H 0.1333 0.7828 0.1505 0.071 Uiso 0.60 1 calc PR A 1
H3C H 0.1424 0.7891 0.1734 0.071 Uiso 0.40 1 d PR A 2
H3D H 0.0944 0.8110 0.1173 0.071 Uiso 0.40 1 d PR A 2
C4 C 0.0791(5) 0.8555(10) 0.1114(11) 0.148(9) Uani 0.60 1 d PD B 1
H4A H 0.0916 0.9039 0.0995 0.222 Uiso 0.60 1 calc PR B 1
H4B H 0.0605 0.8776 0.1281 0.222 Uiso 0.60 1 calc PR B 1
H4C H 0.0625 0.8199 0.0702 0.222 Uiso 0.60 1 calc PR B 1
C41 C 0.0667(12) 0.8007(13) 0.2768(15) 0.240(18) Uani 0.60 1 d PD B 1
H41A H 0.0636 0.8052 0.3180 0.360 Uiso 0.60 1 calc PR B 1
H41B H 0.0392 0.8108 0.2353 0.360 Uiso 0.60 1 calc PR B 1
H41C H 0.0872 0.8437 0.2793 0.360 Uiso 0.60 1 calc PR B 1
C4' C 0.1149(15) 0.8850(12) 0.202(2) 0.218(19) Uani 0.40 1 d PD B 2
H4D H 0.1253 0.9312 0.1847 0.327 Uiso 0.40 1 calc PR B 2
H4E H 0.1338 0.8792 0.2524 0.327 Uiso 0.40 1 calc PR B 2
H4F H 0.0861 0.8989 0.1930 0.327 Uiso 0.40 1 calc PR B 2
C41' C 0.0364(5) 0.7203(18) 0.2508(10) 0.090(7) Uani 0.40 1 d PD B 2
H41D H 0.0325 0.7177 0.2914 0.135 Uiso 0.40 1 calc PR B 2
H41E H 0.0206 0.6733 0.2191 0.135 Uiso 0.40 1 calc PR B 2
H41F H 0.0258 0.7755 0.2272 0.135 Uiso 0.40 1 calc PR B 2
C5 C 0.0824(2) 0.7120(5) 0.2734(3) 0.058(2) Uani 1 1 d D . .
H5A H 0.0605 0.6692 0.2670 0.069 Uiso 0.60 1 calc PR B 1
H5B H 0.1083 0.6993 0.3179 0.069 Uiso 0.60 1 calc PR B 1
H5C H 0.0933 0.6603 0.3031 0.069 Uiso 0.40 1 d PR B 2
H5D H 0.0978 0.7625 0.3019 0.069 Uiso 0.40 1 d PR B 2
C6 C 0.2888(2) 0.5429(5) 0.4017(4) 0.072(2) Uani 1 1 d . . .
H6A H 0.2950 0.5997 0.3886 0.086 Uiso 1 1 calc R . .
H6B H 0.2800 0.5526 0.4367 0.086 Uiso 1 1 calc R . .
C7 C 0.3288(3) 0.4894(6) 0.4336(5) 0.120(4) Uani 1 1 d . . .
H7A H 0.3512 0.5193 0.4742 0.180 Uiso 1 1 calc R . .
H7B H 0.3382 0.4807 0.3996 0.180 Uiso 1 1 calc R . .
H7C H 0.3232 0.4336 0.4478 0.180 Uiso 1 1 calc R . .
C8 C 0.19771(19) 0.6414(4) 0.3168(3) 0.0464(17) Uani 1 1 d . . .
C9 C 0.1911(2) 0.6431(4) 0.3735(3) 0.0458(17) Uani 1 1 d . . .
C10 C 0.1987(2) 0.7210(5) 0.4083(3) 0.0551(19) Uani 1 1 d . . .
H10A H 0.1946 0.7242 0.4472 0.066 Uiso 1 1 calc R . .
C11 C 0.2120(2) 0.7951(5) 0.3886(4) 0.059(2) Uani 1 1 d . . .
C12 C 0.2180(2) 0.7889(5) 0.3329(3) 0.0556(19) Uani 1 1 d . . .
H12A H 0.2263 0.8388 0.3180 0.067 Uiso 1 1 calc R . .
C13 C 0.2123(2) 0.7121(4) 0.2974(3) 0.0482(17) Uani 1 1 d . . .
C14 C 0.2228(2) 0.7071(5) 0.2391(3) 0.066(2) Uani 1 1 d . . .
H14A H 0.2170 0.6489 0.2196 0.098 Uiso 1 1 calc R . .
H14B H 0.2528 0.7208 0.2573 0.098 Uiso 1 1 calc R . .
H14C H 0.2052 0.7485 0.2028 0.098 Uiso 1 1 calc R . .
C15 C 0.1767(2) 0.5661(5) 0.3964(4) 0.062(2) Uani 1 1 d . . .
H15A H 0.1740 0.5812 0.4368 0.093 Uiso 1 1 calc R . .
H15B H 0.1975 0.5197 0.4087 0.093 Uiso 1 1 calc R . .
H15C H 0.1491 0.5470 0.3586 0.093 Uiso 1 1 calc R . .
C16 C 0.2186(3) 0.8790(5) 0.4281(4) 0.084(3) Uani 1 1 d . . .
H16A H 0.2126 0.8698 0.4659 0.127 Uiso 1 1 calc R . .
H16B H 0.1994 0.9230 0.3966 0.127 Uiso 1 1 calc R . .
H16C H 0.2481 0.8980 0.4471 0.127 Uiso 1 1 calc R . .
C17 C 0.1505(2) 0.5790(5) 0.0727(3) 0.0482(17) Uani 1 1 d . . .
C18 C 0.1885(3) 0.5668(6) 0.0751(4) 0.072(2) Uani 1 1 d . . .
H18A H 0.2015 0.5116 0.0860 0.086 Uiso 1 1 calc R . .
C19 C 0.2088(3) 0.6355(8) 0.0614(4) 0.087(3) Uani 1 1 d . . .
H19A H 0.2352 0.6269 0.0629 0.104 Uiso 1 1 calc R . .
C20 C 0.1900(4) 0.7141(7) 0.0460(4) 0.089(3) Uani 1 1 d . . .
H20A H 0.2032 0.7607 0.0365 0.107 Uiso 1 1 calc R . .
C21 C 0.1522(3) 0.7267(6) 0.0443(4) 0.078(2) Uani 1 1 d . . .
H21A H 0.1397 0.7822 0.0343 0.093 Uiso 1 1 calc R . .
C22 C 0.1324(3) 0.6602(5) 0.0567(3) 0.063(2) Uani 1 1 d . . .
H22A H 0.1058 0.6697 0.0542 0.076 Uiso 1 1 calc R . .
C23 C 0.1283(2) 0.3971(4) 0.0497(3) 0.0473(17) Uani 1 1 d . . .
C24 C 0.1657(2) 0.3481(5) 0.0799(4) 0.0583(19) Uani 1 1 d . . .
H24A H 0.1897 0.3671 0.1215 0.070 Uiso 1 1 calc R . .
C25 C 0.1678(3) 0.2735(5) 0.0498(4) 0.066(2) Uani 1 1 d . . .
H25A H 0.1932 0.2407 0.0712 0.079 Uiso 1 1 calc R . .
C26 C 0.1339(3) 0.2447(5) -0.0109(5) 0.076(2) Uani 1 1 d . . .
H26A H 0.1357 0.1925 -0.0315 0.092 Uiso 1 1 calc R . .
C27 C 0.0982(3) 0.2915(6) -0.0405(4) 0.079(3) Uani 1 1 d . . .
H27A H 0.0748 0.2715 -0.0825 0.095 Uiso 1 1 calc R . .
C28 C 0.0940(2) 0.3682(5) -0.0122(4) 0.062(2) Uani 1 1 d . . .
H28A H 0.0683 0.4002 -0.0345 0.074 Uiso 1 1 calc R . .
C29 C 0.0981(3) 0.3049(5) 0.1531(4) 0.061(2) Uani 1 1 d . . .
C30 C 0.1354(3) 0.2568(5) 0.1886(5) 0.079(2) Uani 1 1 d . . .
H30A H 0.1607 0.2832 0.2234 0.094 Uiso 1 1 calc R . .
C31 C 0.1357(4) 0.1695(6) 0.1731(7) 0.109(4) Uani 1 1 d . . .
H31A H 0.1608 0.1362 0.1984 0.131 Uiso 1 1 calc R . .
C32 C 0.0985(5) 0.1315(8) 0.1196(9) 0.147(5) Uani 1 1 d . . .
H32A H 0.0987 0.0730 0.1075 0.176 Uiso 1 1 calc R . .
C33 C 0.0620(5) 0.1800(8) 0.0850(7) 0.139(5) Uani 1 1 d . . .
H33A H 0.0368 0.1545 0.0494 0.167 Uiso 1 1 calc R . .
C34 C 0.0618(3) 0.2658(6) 0.1018(5) 0.099(3) Uani 1 1 d . . .
H34A H 0.0364 0.2983 0.0777 0.118 Uiso 1 1 calc R . .
C35 C 0.0928(2) 0.4208(4) 0.2501(3) 0.0489(17) Uani 1 1 d . . .
C36 C 0.1160(2) 0.3671(5) 0.3056(4) 0.062(2) Uani 1 1 d . . .
H36A H 0.1349 0.3265 0.3034 0.074 Uiso 1 1 calc R . .
C37 C 0.1123(3) 0.3713(6) 0.3642(4) 0.080(2) Uani 1 1 d . . .
H37A H 0.1289 0.3344 0.4023 0.096 Uiso 1 1 calc R . .
C38 C 0.0846(3) 0.4291(6) 0.3673(4) 0.080(3) Uani 1 1 d . . .
H38A H 0.0821 0.4319 0.4078 0.096 Uiso 1 1 calc R . .
C39 C 0.0607(3) 0.4821(5) 0.3135(4) 0.075(2) Uani 1 1 d . . .
H39A H 0.0417 0.5218 0.3161 0.090 Uiso 1 1 calc R . .
C40 C 0.0645(2) 0.4776(5) 0.2539(4) 0.067(2) Uani 1 1 d . . .
H40A H 0.0475 0.5138 0.2156 0.080 Uiso 1 1 calc R . .
C42 C 0.984(2) 0.246(4) 0.239(3) 0.23(3) Uiso 0.25 1 d PD C -1
H42A H 1.0027 0.2832 0.2788 0.347 Uiso 0.25 1 calc PR C -1
H42B H 0.9873 0.1865 0.2547 0.347 Uiso 0.25 1 calc PR C -1
H42C H 0.9547 0.2646 0.2202 0.347 Uiso 0.25 1 calc PR C -1
C43 C 0.9969(12) 0.254(2) 0.1847(18) 0.105(12) Uiso 0.25 1 d PD C -1
H43A H 0.9965 0.3161 0.1737 0.126 Uiso 0.25 1 calc PR C -1
H43B H 1.0267 0.2345 0.2051 0.126 Uiso 0.25 1 calc PR C -1
C44 C 0.9708(16) 0.207(3) 0.1175(19) 0.17(2) Uiso 0.25 1 d PD C -1
H44A H 0.9663 0.2428 0.0779 0.208 Uiso 0.25 1 calc PR C -1
H44B H 0.9427 0.1911 0.1116 0.208 Uiso 0.25 1 calc PR C -1
C45 C 0.9959(19) 0.126(5) 0.122(6) 0.57(12) Uiso 0.25 1 d PD C -1
H45A H 1.0115 0.1355 0.0963 0.678 Uiso 0.25 1 calc PR C -1
H45B H 1.0169 0.1135 0.1706 0.678 Uiso 0.25 1 calc PR C -1
C46 C 0.967(2) 0.050(3) 0.091(5) 0.26(4) Uiso 0.25 1 d PD C -1
H46A H 0.9624 0.0242 0.1275 0.316 Uiso 0.25 1 calc PR C -1
H46B H 0.9390 0.0715 0.0542 0.316 Uiso 0.25 1 calc PR C -1
C47 C 0.9815(18) -0.018(3) 0.061(3) 0.17(2) Uiso 0.25 1 d PD C -1
H47A H 0.9586 -0.0596 0.0363 0.261 Uiso 0.25 1 calc PR C -1
H47B H 1.0062 -0.0475 0.0987 0.261 Uiso 0.25 1 calc PR C -1
H47C H 0.9896 0.0077 0.0293 0.261 Uiso 0.25 1 calc PR C -1
C48 C 0.8254(15) 0.126(3) 0.147(3) 0.17(2) Uiso 0.25 1 d PD D -2
H48A H 0.8064 0.1755 0.1260 0.251 Uiso 0.25 1 calc PR D -2
H48B H 0.8414 0.1335 0.1974 0.251 Uiso 0.25 1 calc PR D -2
H48C H 0.8086 0.0733 0.1355 0.251 Uiso 0.25 1 calc PR D -2
C49 C 0.8553(10) 0.121(2) 0.1200(19) 0.098(12) Uiso 0.25 1 d PD D -2
H49A H 0.8705 0.1766 0.1290 0.117 Uiso 0.25 1 calc PR D -2
H49B H 0.8387 0.1131 0.0692 0.117 Uiso 0.25 1 calc PR D -2
C50 C 0.8867(11) 0.052(2) 0.150(2) 0.122(14) Uiso 0.25 1 d PD D -2
H50A H 0.8715 -0.0039 0.1343 0.147 Uiso 0.25 1 calc PR D -2
H50B H 0.8996 0.0541 0.2008 0.147 Uiso 0.25 1 calc PR D -2
C51 C 0.9217(15) 0.052(3) 0.133(3) 0.20(3) Uiso 0.25 1 d PD D -2
H51A H 0.9454 0.0884 0.1663 0.244 Uiso 0.25 1 calc PR D -2
H51B H 0.9112 0.0755 0.0859 0.244 Uiso 0.25 1 calc PR D -2
C52 C 0.9371(17) -0.040(3) 0.136(3) 0.18(2) Uiso 0.25 1 d PD D -2
H52A H 0.9124 -0.0787 0.1106 0.218 Uiso 0.25 1 calc PR D -2
H52B H 0.9526 -0.0594 0.1853 0.218 Uiso 0.25 1 calc PR D -2
C53 C 0.9661(14) -0.044(3) 0.106(2) 0.133(16) Uiso 0.25 1 d PD D -2
H53A H 0.9756 -0.1039 0.1073 0.199 Uiso 0.25 1 calc PR D -2
H53B H 0.9909 -0.0074 0.1321 0.199 Uiso 0.25 1 calc PR D -2
H53C H 0.9507 -0.0250 0.0574 0.199 Uiso 0.25 1 calc PR D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
Cl1 Cr1 Cl1 92.28(6) . 5_565
Cl1 Cr1 P1 154.09(8) . .
Cl1 Cr1 P1 95.85(7) 5_565 .
Cl1 Cr1 P2 95.72(7) . .
Cl1 Cr1 P2 155.89(8) 5_565 .
P1 Cr1 P2 67.92(6) . .
Cl1 Cr1 Cl2 92.48(8) . .
Cl1 Cr1 Cl2 91.44(7) 5_565 .
P1 Cr1 Cl2 111.81(7) . .
P2 Cr1 Cl2 110.83(7) . .
O1 Al1 C5 114.0(3) . .
O1 Al1 C3 113.6(3) . .
C5 Al1 C3 119.1(3) . .
O1 Al1 Cl2 93.52(16) . .
C5 Al1 Cl2 106.2(2) . .
C3 Al1 Cl2 106.6(2) . .
C6 Al2 N1 111.8(3) . .
C6 Al2 Cl4 113.8(3) . .
N1 Al2 Cl4 107.21(18) . .
C6 Al2 Cl3 111.2(3) . .
N1 Al2 Cl3 104.18(18) . .
Cl4 Al2 Cl3 108.21(12) . .
Cr1 Cl1 Cr1 87.72(6) . 5_565
Al1 Cl2 Cr1 108.10(9) . .
C17 P1 C23 107.5(3) . .
C17 P1 C1 112.7(3) . .
C23 P1 C1 103.5(3) . .
C17 P1 Cr1 125.7(3) . .
C23 P1 Cr1 111.0(2) . .
C1 P1 Cr1 93.9(2) . .
C29 P2 C35 106.6(3) . .
C29 P2 C1 104.7(3) . .
C35 P2 C1 111.6(3) . .
C29 P2 Cr1 115.1(3) . .
C35 P2 Cr1 123.6(2) . .
C1 P2 Cr1 93.1(2) . .
C2 O1 Al1 158.4(4) . .
C2 N1 C8 116.8(5) . .
C2 N1 Al2 130.2(4) . .
C8 N1 Al2 112.9(4) . .
C2 C1 P2 109.3(4) . .
C2 C1 P1 110.5(4) . .
P2 C1 P1 94.5(3) . .
O1 C2 N1 124.3(6) . .
O1 C2 C1 113.7(6) . .
N1 C2 C1 121.9(6) . .
C4 C3 C4' 75.4(19) . .
C4 C3 Al1 115.5(7) . .
C4' C3 Al1 115.9(12) . .
C41' C5 C41 63.3(15) . .
C41' C5 Al1 114.8(8) . .
C41 C5 Al1 112.4(8) . .
C7 C6 Al2 112.8(6) . .
C13 C8 C9 122.2(6) . .
C13 C8 N1 119.3(6) . .
C9 C8 N1 118.3(6) . .
C10 C9 C8 116.5(6) . .
C10 C9 C15 120.9(6) . .
C8 C9 C15 122.6(6) . .
C9 C10 C11 123.0(6) . .
C12 C11 C10 117.6(6) . .
C12 C11 C16 122.3(7) . .
C10 C11 C16 120.2(7) . .
C11 C12 C13 122.2(7) . .
C12 C13 C8 118.5(6) . .
C12 C13 C14 120.0(6) . .
C8 C13 C14 121.5(6) . .
C18 C17 C22 118.4(7) . .
C18 C17 P1 123.9(6) . .
C22 C17 P1 117.7(6) . .
C17 C18 C19 120.7(8) . .
C20 C19 C18 118.9(9) . .
C19 C20 C21 120.6(9) . .
C22 C21 C20 120.6(9) . .
C21 C22 C17 120.8(8) . .
C24 C23 C28 118.3(6) . .
C24 C23 P1 123.8(5) . .
C28 C23 P1 117.9(5) . .
C25 C24 C23 120.3(7) . .
C26 C25 C24 121.4(8) . .
C27 C26 C25 118.8(8) . .
C26 C27 C28 122.6(8) . .
C23 C28 C27 118.6(7) . .
C30 C29 C34 119.2(8) . .
C30 C29 P2 123.2(6) . .
C34 C29 P2 117.6(7) . .
C29 C30 C31 120.2(9) . .
C32 C31 C30 119.5(11) . .
C31 C32 C33 119.5(11) . .
C34 C33 C32 120.4(11) . .
C33 C34 C29 121.1(10) . .
C36 C35 C40 118.1(6) . .
C36 C35 P2 123.9(6) . .
C40 C35 P2 117.9(5) . .
C35 C36 C37 121.2(7) . .
C38 C37 C36 119.7(7) . .
C37 C38 C39 121.0(7) . .
C38 C39 C40 119.1(8) . .
C39 C40 C35 120.9(7) . .
C44 C43 C42 118(3) . .
C43 C44 C45 106(3) . .
C46 C45 C44 111(3) . .
C47 C46 C45 116(3) . .
C48 C49 C50 115(3) . .
C49 C50 C51 117(3) . .
C50 C51 C52 109(2) . .
C51 C52 C53 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 Cl1 2.380(2) .
Cr1 Cl1 2.3898(19) 5_565
Cr1 P1 2.469(2) .
Cr1 P2 2.487(2) .
Cr1 Cl2 2.587(2) .
Al1 O1 1.824(5) .
Al1 C5 1.976(7) .
Al1 C3 1.966(8) .
Al1 Cl2 2.266(3) .
Al2 C6 1.948(7) .
Al2 N1 1.937(5) .
Al2 Cl4 2.142(3) .
Al2 Cl3 2.153(3) .
Cl1 Cr1 2.3898(19) 5_565
P1 C17 1.806(7) .
P1 C23 1.809(7) .
P1 C1 1.881(6) .
P2 C29 1.807(8) .
P2 C35 1.800(7) .
P2 C1 1.889(6) .
O1 C2 1.293(7) .
N1 C2 1.300(7) .
N1 C8 1.463(8) .
C1 C2 1.518(9) .
C3 C4 1.511(13) .
C3 C4' 1.500(17) .
C41 C5 1.507(14) .
C41' C5 1.489(14) .
C6 C7 1.509(11) .
C8 C13 1.380(9) .
C8 C9 1.397(9) .
C9 C10 1.390(9) .
C9 C15 1.494(9) .
C10 C11 1.401(9) .
C11 C12 1.364(9) .
C11 C16 1.524(10) .
C12 C13 1.390(9) .
C13 C14 1.524(9) .
C17 C18 1.369(10) .
C17 C22 1.386(9) .
C18 C19 1.413(11) .
C19 C20 1.358(12) .
C20 C21 1.363(12) .
C21 C22 1.365(10) .
C23 C24 1.402(9) .
C23 C28 1.395(9) .
C24 C25 1.360(9) .
C25 C26 1.375(11) .
C26 C27 1.339(11) .
C27 C28 1.393(10) .
C29 C30 1.398(11) .
C29 C34 1.384(11) .
C30 C31 1.401(12) .
C31 C32 1.411(16) .
C32 C33 1.381(16) .
C33 C34 1.386(13) .
C35 C36 1.377(9) .
C35 C40 1.388(9) .
C36 C37 1.376(10) .
C37 C38 1.377(11) .
C38 C39 1.353(10) .
C39 C40 1.402(10) .
C42 C43 1.50(2) .
C43 C44 1.509(19) .
C44 C45 1.53(2) .
C45 C46 1.49(2) .
C46 C47 1.48(2) .
C48 C49 1.477(19) .
C49 C50 1.467(19) .
C50 C51 1.492(19) .
C51 C52 1.52(2) .
C52 C53 1.52(2) .
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
Cl1 Cr1 Cl1 Cr1 0.0 5_565 5_565
P1 Cr1 Cl1 Cr1 -108.39(16) . 5_565
P2 Cr1 Cl1 Cr1 -157.23(8) . 5_565
Cl2 Cr1 Cl1 Cr1 91.54(7) . 5_565
O1 Al1 Cl2 Cr1 -2.03(18) . .
C5 Al1 Cl2 Cr1 -118.3(2) . .
C3 Al1 Cl2 Cr1 113.8(2) . .
Cl1 Cr1 Cl2 Al1 136.38(11) . .
Cl1 Cr1 Cl2 Al1 -131.27(11) 5_565 .
P1 Cr1 Cl2 Al1 -34.39(12) . .
P2 Cr1 Cl2 Al1 39.30(12) . .
Cl1 Cr1 P1 C17 162.5(3) . .
Cl1 Cr1 P1 C17 54.9(2) 5_565 .
P2 Cr1 P1 C17 -143.6(3) . .
Cl2 Cr1 P1 C17 -39.0(3) . .
Cl1 Cr1 P1 C23 30.2(3) . .
Cl1 Cr1 P1 C23 -77.4(2) 5_565 .
P2 Cr1 P1 C23 84.2(2) . .
Cl2 Cr1 P1 C23 -171.3(2) . .
Cl1 Cr1 P1 C1 -75.8(2) . .
Cl1 Cr1 P1 C1 176.6(2) 5_565 .
P2 Cr1 P1 C1 -21.86(19) . .
Cl2 Cr1 P1 C1 82.7(2) . .
Cl1 Cr1 P2 C29 73.1(3) . .
Cl1 Cr1 P2 C29 -35.6(3) 5_565 .
P1 Cr1 P2 C29 -86.1(3) . .
Cl2 Cr1 P2 C29 168.0(3) . .
Cl1 Cr1 P2 C35 -60.5(3) . .
Cl1 Cr1 P2 C35 -169.3(3) 5_565 .
P1 Cr1 P2 C35 140.3(3) . .
Cl2 Cr1 P2 C35 34.4(3) . .
Cl1 Cr1 P2 C1 -179.06(19) . .
Cl1 Cr1 P2 C1 72.2(3) 5_565 .
P1 Cr1 P2 C1 21.73(19) . .
Cl2 Cr1 P2 C1 -84.2(2) . .
C5 Al1 O1 C2 -65.6(12) . .
C3 Al1 O1 C2 75.2(12) . .
Cl2 Al1 O1 C2 -175.0(11) . .
C6 Al2 N1 C2 177.3(5) . .
Cl4 Al2 N1 C2 -57.4(6) . .
Cl3 Al2 N1 C2 57.2(6) . .
C6 Al2 N1 C8 1.4(5) . .
Cl4 Al2 N1 C8 126.7(4) . .
Cl3 Al2 N1 C8 -118.8(4) . .
C29 P2 C1 C2 -156.3(4) . .
C35 P2 C1 C2 -41.4(5) . .
Cr1 P2 C1 C2 86.7(4) . .
C29 P2 C1 P1 90.1(3) . .
C35 P2 C1 P1 -155.0(3) . .
Cr1 P2 C1 P1 -26.9(2) . .
C17 P1 C1 C2 46.1(5) . .
C23 P1 C1 C2 161.9(4) . .
Cr1 P1 C1 C2 -85.4(4) . .
C17 P1 C1 P2 158.6(3) . .
C23 P1 C1 P2 -85.6(3) . .
Cr1 P1 C1 P2 27.1(2) . .
Al1 O1 C2 N1 -1.6(15) . .
Al1 O1 C2 C1 178.8(9) . .
C8 N1 C2 O1 -0.7(8) . .
Al2 N1 C2 O1 -176.5(4) . .
C8 N1 C2 C1 178.8(5) . .
Al2 N1 C2 C1 3.0(8) . .
P2 C1 C2 O1 -54.0(6) . .
P1 C1 C2 O1 48.7(6) . .
P2 C1 C2 N1 126.4(5) . .
P1 C1 C2 N1 -130.9(5) . .
O1 Al1 C3 C4 132.1(11) . .
C5 Al1 C3 C4 -89.2(12) . .
Cl2 Al1 C3 C4 30.6(12) . .
O1 Al1 C3 C4' -142(2) . .
C5 Al1 C3 C4' -4(2) . .
Cl2 Al1 C3 C4' 116(2) . .
O1 Al1 C5 C41' -121.9(13) . .
C3 Al1 C5 C41' 99.6(13) . .
Cl2 Al1 C5 C41' -20.5(13) . .
O1 Al1 C5 C41 168.2(18) . .
C3 Al1 C5 C41 29.8(18) . .
Cl2 Al1 C5 C41 -90.3(18) . .
N1 Al2 C6 C7 -179.4(7) . .
Cl4 Al2 C6 C7 59.0(8) . .
Cl3 Al2 C6 C7 -63.4(7) . .
C2 N1 C8 C13 -87.7(7) . .
Al2 N1 C8 C13 88.8(6) . .
C2 N1 C8 C9 96.6(7) . .
Al2 N1 C8 C9 -86.9(6) . .
C13 C8 C9 C10 2.2(9) . .
N1 C8 C9 C10 177.8(5) . .
C13 C8 C9 C15 -178.0(6) . .
N1 C8 C9 C15 -2.4(9) . .
C8 C9 C10 C11 0.2(10) . .
C15 C9 C10 C11 -179.6(6) . .
C9 C10 C11 C12 -0.5(10) . .
C9 C10 C11 C16 178.5(7) . .
C10 C11 C12 C13 -1.6(10) . .
C16 C11 C12 C13 179.4(7) . .
C11 C12 C13 C8 3.9(10) . .
C11 C12 C13 C14 -175.2(6) . .
C9 C8 C13 C12 -4.2(9) . .
N1 C8 C13 C12 -179.8(6) . .
C9 C8 C13 C14 174.9(6) . .
N1 C8 C13 C14 -0.7(9) . .
C23 P1 C17 C18 -36.9(6) . .
C1 P1 C17 C18 76.4(6) . .
Cr1 P1 C17 C18 -170.5(5) . .
C23 P1 C17 C22 141.5(5) . .
C1 P1 C17 C22 -105.1(5) . .
Cr1 P1 C17 C22 8.0(6) . .
C22 C17 C18 C19 0.0(10) . .
P1 C17 C18 C19 178.5(6) . .
C17 C18 C19 C20 0.2(12) . .
C18 C19 C20 C21 0.4(13) . .
C19 C20 C21 C22 -1.2(13) . .
C20 C21 C22 C17 1.4(11) . .
C18 C17 C22 C21 -0.8(10) . .
P1 C17 C22 C21 -179.3(5) . .
C17 P1 C23 C24 75.6(6) . .
C1 P1 C23 C24 -43.8(6) . .
Cr1 P1 C23 C24 -143.5(5) . .
C17 P1 C23 C28 -105.7(5) . .
C1 P1 C23 C28 134.9(5) . .
Cr1 P1 C23 C28 35.2(6) . .
C28 C23 C24 C25 -1.3(10) . .
P1 C23 C24 C25 177.4(5) . .
C23 C24 C25 C26 0.8(11) . .
C24 C25 C26 C27 -0.1(12) . .
C25 C26 C27 C28 -0.1(13) . .
C24 C23 C28 C27 1.1(10) . .
P1 C23 C28 C27 -177.7(6) . .
C26 C27 C28 C23 -0.4(12) . .
C35 P2 C29 C30 -75.7(7) . .
C1 P2 C29 C30 42.6(7) . .
Cr1 P2 C29 C30 143.2(6) . .
C35 P2 C29 C34 104.2(7) . .
C1 P2 C29 C34 -137.5(6) . .
Cr1 P2 C29 C34 -36.8(7) . .
C34 C29 C30 C31 -1.1(12) . .
P2 C29 C30 C31 178.9(6) . .
C29 C30 C31 C32 2.3(14) . .
C30 C31 C32 C33 -2.3(18) . .
C31 C32 C33 C34 1(2) . .
C32 C33 C34 C29 0.3(19) . .
C30 C29 C34 C33 -0.3(14) . .
P2 C29 C34 C33 179.8(9) . .
C29 P2 C35 C36 38.1(7) . .
C1 P2 C35 C36 -75.6(7) . .
Cr1 P2 C35 C36 175.0(5) . .
C29 P2 C35 C40 -137.9(6) . .
C1 P2 C35 C40 108.4(6) . .
Cr1 P2 C35 C40 -1.1(7) . .
C40 C35 C36 C37 -2.0(11) . .
P2 C35 C36 C37 -178.0(6) . .
C35 C36 C37 C38 1.0(12) . .
C36 C37 C38 C39 0.1(13) . .
C37 C38 C39 C40 0.0(13) . .
C38 C39 C40 C35 -1.2(12) . .
C36 C35 C40 C39 2.1(11) . .
P2 C35 C40 C39 178.4(6) . .
C42 C43 C44 C45 -101(8) . .
C43 C44 C45 C46 140(8) . .
C44 C45 C46 C47 152(7) . .
C48 C49 C50 C51 -171(4) . .
C49 C50 C51 C52 -153(5) . .
C50 C51 C52 C53 169(5) . .
