#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/86/4338668.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_4338668
loop_
_publ_author_name
'Alzamly, Ahmed'
'Gambarotta, Sandro'
'Korobkov, Ilia'
'Murugesu, Muralee'
'Le Roy, Jennifer J. H.'
'Budzelaar, Peter H. M.'
_publ_section_title
;
 Isolation of a hexanuclear chromium cluster with a tetrahedral hydridic
 core and its catalytic behavior for ethylene oligomerization.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6073
_journal_page_last               6081
_journal_paper_doi               10.1021/ic500445b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C94.5 H107 Al1.5 Cl5.5 Cr6 N8 O0 P4'
_chemical_formula_weight         2026.20
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 127.6618(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.3455(11)
_cell_length_b                   11.3143(3)
_cell_length_c                   30.4666(14)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.26
_cell_volume                     10463.8(6)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.793
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.793
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56895
_diffrn_reflns_point_group_measured_fraction_full 0.793
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.287
_diffrn_reflns_theta_min         1.921
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4188
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     1134
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0855P)²+25.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             7506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500445b_si_002.cif
_cod_data_source_block           sg394a
_cod_depositor_comments
;Adding full bibliography for 4338668.cif.

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_formula_sum        'C94.50 H107 Al1.50 Cl5.50 Cr6 N8 O0 P4'
_cod_database_code               4338668
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.04668(3) 0.27221(7) 0.28899(3) 0.0361(3) Uani 1 1 d D U . . .
Cr2 Cr 0.02782(3) 0.38731(7) 0.23200(3) 0.0315(2) Uani 1 1 d D U . . .
Cr3 Cr -0.06249(3) 0.37752(8) 0.10499(3) 0.0390(3) Uani 1 1 d . U . . .
H101 H -0.0001(3) 0.1787(8) 0.2498(6) 0.047 Uiso 1 2 d DR U P . .
H102 H -0.0001(3) 0.4720(4) 0.2498(6) 0.047 Uiso 1 2 d DR U P . .
H103 H -0.01847(18) 0.3017(3) 0.1835(3) 0.047 Uiso 1 1 d DR U . . .
Cl1 Cl -0.01513(5) 0.54326(11) 0.14709(6) 0.0416(4) Uani 1 1 d . U . . .
Cl2 Cl -0.11875(6) 0.50532(18) 0.01855(7) 0.0801(6) Uani 1 1 d . U . . .
Cl3 Cl -0.21516(8) 0.4498(3) 0.00082(10) 0.0895(9) Uani 0.75 1 d . U P A .
Al1 Al -0.19229(9) 0.5111(3) -0.04538(11) 0.0763(9) Uani 0.75 1 d . U P . .
C39 C -0.2102(7) 0.664(2) -0.0761(11) 0.097(6) Uani 0.375 1 d D U P A 1
H39A H -0.1830 0.7106 -0.0595 0.117 Uiso 0.375 1 calc R U P A 1
H39B H -0.2242 0.6559 -0.1160 0.117 Uiso 0.375 1 calc R U P A 1
C40 C -0.2406(7) 0.738(2) -0.0722(10) 0.109(7) Uani 0.375 1 d D U P A 1
H40A H -0.2248 0.7611 -0.0325 0.131 Uiso 0.375 1 calc R U P A 1
C41 C -0.2469(9) 0.8613(19) -0.1084(10) 0.107(8) Uani 0.375 1 d D U P A 1
H41A H -0.2676 0.9153 -0.1101 0.160 Uiso 0.375 1 calc R U P A 1
H41B H -0.2583 0.8388 -0.1461 0.160 Uiso 0.375 1 calc R U P A 1
H41C H -0.2183 0.9006 -0.0899 0.160 Uiso 0.375 1 calc R U P A 1
C42 C -0.2827(8) 0.706(3) -0.0938(15) 0.136(12) Uani 0.375 1 d D U P A 1
H42A H -0.2820 0.6346 -0.0751 0.204 Uiso 0.375 1 calc R U P A 1
H42B H -0.2995 0.6903 -0.1336 0.204 Uiso 0.375 1 calc R U P A 1
H42C H -0.2969 0.7702 -0.0883 0.204 Uiso 0.375 1 calc R U P A 1
C39' C -0.2036(5) 0.6962(17) -0.0512(7) 0.060(5) Uani 0.375 1 d D U P A 2
H39C H -0.2007 0.7219 -0.0180 0.072 Uiso 0.375 1 calc R U P A 2
H39D H -0.1802 0.7362 -0.0502 0.072 Uiso 0.375 1 calc R U P A 2
C40' C -0.2479(6) 0.7379(17) -0.1024(8) 0.094(7) Uani 0.375 1 d D U P A 2
H40B H -0.2477 0.7367 -0.1350 0.113 Uiso 0.375 1 calc R U P A 2
C41' C -0.2482(10) 0.8779(18) -0.0851(14) 0.132(13) Uani 0.375 1 d D U P A 2
H41D H -0.2761 0.9154 -0.1147 0.198 Uiso 0.375 1 calc R U P A 2
H41E H -0.2237 0.9210 -0.0798 0.198 Uiso 0.375 1 calc R U P A 2
H41F H -0.2449 0.8794 -0.0505 0.198 Uiso 0.375 1 calc R U P A 2
C42' C -0.2858(8) 0.686(3) -0.1166(16) 0.138(13) Uani 0.375 1 d D U P A 2
H42D H -0.2860 0.6023 -0.1249 0.208 Uiso 0.375 1 calc R U P A 2
H42E H -0.3114 0.7255 -0.1493 0.208 Uiso 0.375 1 calc R U P A 2
H42F H -0.2872 0.6932 -0.0856 0.208 Uiso 0.375 1 calc R U P A 2
C43 C -0.1931(6) 0.365(2) -0.0923(9) 0.100(6) Uani 0.375 1 d D U P A 1
H43A H -0.1750 0.3844 -0.1045 0.120 Uiso 0.375 1 calc R U P A 1
H43B H -0.1805 0.2930 -0.0688 0.120 Uiso 0.375 1 calc R U P A 1
C44 C -0.2403(7) 0.342(2) -0.1423(9) 0.123(7) Uani 0.375 1 d D U P A 1
H44A H -0.2588 0.4150 -0.1562 0.148 Uiso 0.375 1 calc R U P A 1
C45 C -0.2537(8) 0.247(3) -0.1120(10) 0.120(8) Uani 0.375 1 d D U P A 1
H45A H -0.2848 0.2242 -0.1387 0.181 Uiso 0.375 1 calc R U P A 1
H45B H -0.2489 0.2845 -0.0798 0.181 Uiso 0.375 1 calc R U P A 1
H45C H -0.2353 0.1757 -0.1000 0.181 Uiso 0.375 1 calc R U P A 1
C46 C -0.2469(11) 0.275(3) -0.1842(11) 0.186(12) Uani 0.375 1 d D U P A 1
H46A H -0.2400 0.3216 -0.2050 0.280 Uiso 0.375 1 calc R U P A 1
H46B H -0.2777 0.2490 -0.2091 0.280 Uiso 0.375 1 calc R U P A 1
H46C H -0.2276 0.2051 -0.1684 0.280 Uiso 0.375 1 calc R U P A 1
C43' C -0.2095(8) 0.4212(19) -0.1092(9) 0.096(6) Uani 0.375 1 d D U P A 2
H43C H -0.2360 0.4590 -0.1423 0.115 Uiso 0.375 1 calc R U P A 2
H43D H -0.1857 0.4279 -0.1129 0.115 Uiso 0.375 1 calc R U P A 2
C44' C -0.2195(7) 0.2913(19) -0.1107(9) 0.099(6) Uani 0.375 1 d D U P A 2
H44B H -0.2033 0.2564 -0.0728 0.118 Uiso 0.375 1 calc R U P A 2
C45' C -0.2737(6) 0.303(2) -0.1432(11) 0.115(8) Uani 0.375 1 d D U P A 2
H45D H -0.2863 0.2240 -0.1485 0.172 Uiso 0.375 1 calc R U P A 2
H45E H -0.2879 0.3408 -0.1793 0.172 Uiso 0.375 1 calc R U P A 2
H45F H -0.2787 0.3508 -0.1206 0.172 Uiso 0.375 1 calc R U P A 2
C46' C -0.2181(10) 0.218(3) -0.1468(12) 0.150(9) Uani 0.375 1 d D U P A 2
H46D H -0.1874 0.2029 -0.1311 0.225 Uiso 0.375 1 calc R U P A 2
H46E H -0.2330 0.2579 -0.1828 0.225 Uiso 0.375 1 calc R U P A 2
H46F H -0.2330 0.1435 -0.1518 0.225 Uiso 0.375 1 calc R U P A 2
P1 P 0.09391(5) 0.50185(12) 0.29367(6) 0.0422(4) Uani 1 1 d . U . . .
P2 P -0.00781(5) 0.28904(12) 0.09269(6) 0.0392(4) Uani 1 1 d . U . . .
N1 N 0.10347(15) 0.3391(4) 0.36250(17) 0.0412(11) Uani 1 1 d . U . . .
N2 N 0.10158(15) 0.2277(4) 0.42290(18) 0.0502(12) Uani 1 1 d . U . . .
N3 N 0.05691(14) 0.3070(3) 0.20248(17) 0.0339(10) Uani 1 1 d . U . . .
N4 N 0.08018(15) 0.1732(4) 0.27153(18) 0.0413(11) Uani 1 1 d . U . . .
C1 C 0.13039(19) 0.3991(5) 0.3501(2) 0.0458(14) Uani 1 1 d . U . . .
H1A H 0.1428 0.3411 0.3388 0.055 Uiso 1 1 calc R U . . .
H1B H 0.1550 0.4423 0.3832 0.055 Uiso 1 1 calc R U . . .
C2 C 0.12487(19) 0.2541(5) 0.4037(2) 0.0439(13) Uani 1 1 d . U . . .
C3 C 0.1638(2) 0.1940(6) 0.4248(3) 0.0592(17) Uani 1 1 d . U . . .
H3A H 0.1808 0.2122 0.4126 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1773(2) 0.1071(6) 0.4641(3) 0.0711(19) Uani 1 1 d . U . . .
H4A H 0.2038 0.0648 0.4791 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1523(2) 0.0815(6) 0.4817(3) 0.0718(19) Uani 1 1 d . U . . .
H5A H 0.1606 0.0199 0.5076 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1158(2) 0.1466(6) 0.4610(3) 0.0607(17) Uani 1 1 d . U . . .
H6A H 0.0997 0.1330 0.4748 0.073 Uiso 1 1 calc R U . . .
C7 C 0.0914(2) 0.6347(5) 0.3247(2) 0.0467(14) Uani 1 1 d . U . . .
C8 C 0.1220(2) 0.6611(6) 0.3809(3) 0.0694(19) Uani 1 1 d . U . . .
H8A H 0.1449 0.6065 0.4050 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1194(3) 0.7657(7) 0.4019(3) 0.082(2) Uani 1 1 d . U . . .
H9A H 0.1406 0.7832 0.4402 0.098 Uiso 1 1 calc R U . . .
C10 C 0.0870(3) 0.8431(6) 0.3684(3) 0.0713(19) Uani 1 1 d . U . . .
H10A H 0.0855 0.9149 0.3833 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0564(3) 0.8200(6) 0.3135(3) 0.0683(18) Uani 1 1 d . U . . .
H11A H 0.0340 0.8762 0.2901 0.082 Uiso 1 1 calc R U . . .
C12 C 0.0580(2) 0.7141(5) 0.2916(3) 0.0565(16) Uani 1 1 d . U . . .
H12A H 0.0358 0.6965 0.2535 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1232(2) 0.5466(5) 0.2667(2) 0.0502(14) Uani 1 1 d . U . . .
C14 C 0.1177(3) 0.6572(6) 0.2455(3) 0.077(2) Uani 1 1 d . U . . .
H14A H 0.0994 0.7123 0.2463 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1384(3) 0.6903(8) 0.2227(4) 0.093(2) Uani 1 1 d . U . . .
H15A H 0.1333 0.7667 0.2068 0.112 Uiso 1 1 calc R U . . .
C16 C 0.1660(3) 0.6147(8) 0.2229(3) 0.090(2) Uani 1 1 d . U . . .
H16A H 0.1821 0.6394 0.2102 0.108 Uiso 1 1 calc R U . . .
C17 C 0.1700(3) 0.5038(8) 0.2414(4) 0.096(3) Uani 1 1 d . U . . .
H17A H 0.1875 0.4487 0.2391 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1494(3) 0.4678(7) 0.2637(3) 0.079(2) Uani 1 1 d . U . . .
H18A H 0.1531 0.3893 0.2769 0.095 Uiso 1 1 calc R U . . .
C19 C 0.04808(18) 0.3408(5) 0.1506(2) 0.0388(13) Uani 1 1 d . U . . .
H19A H 0.0702 0.3047 0.1478 0.047 Uiso 1 1 calc R U . . .
H19B H 0.0499 0.4278 0.1489 0.047 Uiso 1 1 calc R U . . .
C20 C 0.07979(18) 0.2079(4) 0.2282(2) 0.0396(13) Uani 1 1 d . U . . .
C21 C 0.1043(2) 0.1377(5) 0.2160(3) 0.0543(16) Uani 1 1 d . U . . .
H21A H 0.1055 0.1607 0.1870 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1253(2) 0.0401(6) 0.2456(3) 0.071(2) Uani 1 1 d . U . . .
H22A H 0.1415 -0.0052 0.2375 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1237(2) 0.0045(6) 0.2876(3) 0.0680(19) Uani 1 1 d . U . . .
H23A H 0.1376 -0.0666 0.3075 0.082 Uiso 1 1 calc R U . . .
C24 C 0.1017(2) 0.0739(5) 0.3000(2) 0.0538(16) Uani 1 1 d . U . . .
H24A H 0.1014 0.0514 0.3298 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0002(2) 0.1293(5) 0.0996(2) 0.0435(14) Uani 1 1 d . U . . .
C26 C 0.0126(3) 0.0644(5) 0.0721(3) 0.0659(19) Uani 1 1 d . U . . .
H26A H 0.0145 0.1023 0.0459 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0219(3) -0.0534(6) 0.0828(3) 0.082(2) Uani 1 1 d . U . . .
H27A H 0.0297 -0.0969 0.0633 0.098 Uiso 1 1 calc R U . . .
C28 C 0.0201(3) -0.1100(6) 0.1216(3) 0.080(2) Uani 1 1 d . U . . .
H28A H 0.0274 -0.1914 0.1297 0.095 Uiso 1 1 calc R U . . .
C29 C 0.0078(2) -0.0475(5) 0.1476(3) 0.0625(18) Uani 1 1 d . U . . .
H29A H 0.0062 -0.0859 0.1741 0.075 Uiso 1 1 calc R U . . .
C30 C -0.0025(2) 0.0694(5) 0.1370(2) 0.0489(15) Uani 1 1 d . U . . .
H30A H -0.0116 0.1104 0.1556 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0172(2) 0.3254(4) 0.0276(2) 0.0433(13) Uani 1 1 d . U . . .
C32 C 0.0172(2) 0.3407(5) 0.0241(3) 0.0548(15) Uani 1 1 d . U . . .
H32A H 0.0470 0.3343 0.0563 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0070(3) 0.3656(5) -0.0274(3) 0.0666(18) Uani 1 1 d . U . . .
H33A H 0.0300 0.3771 -0.0304 0.080 Uiso 1 1 calc R U . . .
C34 C -0.0358(3) 0.3733(5) -0.0733(3) 0.0695(19) Uani 1 1 d . U . . .
H34A H -0.0423 0.3884 -0.1083 0.083 Uiso 1 1 calc R U . . .
C35 C -0.0693(3) 0.3596(6) -0.0699(3) 0.0705(19) Uani 1 1 d . U . . .
H35A H -0.0991 0.3665 -0.1021 0.085 Uiso 1 1 calc R U . . .
C36 C -0.0594(2) 0.3354(5) -0.0185(2) 0.0556(16) Uani 1 1 d . U . . .
H36A H -0.0827 0.3258 -0.0158 0.067 Uiso 1 1 calc R U . . .
C47 C -0.1439(5) -0.1961(12) -0.1132(7) 0.129(7) Uiso 0.5 1 d DG U P B 1
C48 C -0.1702(5) -0.1234(16) -0.1592(5) 0.139(8) Uiso 0.5 1 d DG U P B 1
H48A H -0.1931 -0.1566 -0.1942 0.166 Uiso 0.5 1 calc R U P B 1
C49 C -0.1632(6) -0.0020(15) -0.1541(7) 0.183(11) Uiso 0.5 1 d G U P B 1
H49A H -0.1812 0.0477 -0.1855 0.220 Uiso 0.5 1 calc R U P B 1
C50 C -0.1298(7) 0.0467(12) -0.1030(9) 0.175(10) Uiso 0.5 1 d G U P B 1
H50A H -0.1250 0.1296 -0.0995 0.210 Uiso 0.5 1 calc R U P B 1
C51 C -0.1034(5) -0.0261(16) -0.0570(7) 0.149(9) Uiso 0.5 1 d G U P B 1
H51A H -0.0806 0.0072 -0.0220 0.179 Uiso 0.5 1 calc R U P B 1
C52 C -0.1105(5) -0.1474(15) -0.0621(6) 0.140(7) Uiso 0.5 1 d DG U P B 1
H52A H -0.0925 -0.1972 -0.0307 0.169 Uiso 0.5 1 calc R U P B 1
C53 C -0.1473(11) -0.3276(18) -0.1219(11) 0.250(16) Uiso 0.5 1 d D U P B 1
H53A H -0.1725 -0.3457 -0.1603 0.376 Uiso 0.5 1 calc R U P B 1
H53B H -0.1515 -0.3655 -0.0965 0.376 Uiso 0.5 1 calc R U P B 1
H53C H -0.1202 -0.3574 -0.1147 0.376 Uiso 0.5 1 calc R U P B 1
C54 C -0.1524(9) -0.183(2) -0.1308(8) 0.117(11) Uiso 0.25 1 d DG U P C 2
C55 C -0.1428(9) -0.063(2) -0.1234(9) 0.119(10) Uiso 0.25 1 d DG U P C 2
H55A H -0.1572 -0.0118 -0.1546 0.143 Uiso 0.25 1 calc R U P C 2
C56 C -0.1122(9) -0.0179(17) -0.0703(11) 0.140(14) Uiso 0.25 1 d G U P C 2
H56A H -0.1057 0.0642 -0.0653 0.168 Uiso 0.25 1 calc R U P C 2
C57 C -0.0911(7) -0.093(2) -0.0247(8) 0.070(7) Uiso 0.25 1 d G U P C 2
H57A H -0.0702 -0.0622 0.0115 0.085 Uiso 0.25 1 calc R U P C 2
C58 C -0.1007(8) -0.213(2) -0.0322(9) 0.128(12) Uiso 0.25 1 d G U P C 2
H58A H -0.0863 -0.2644 -0.0010 0.153 Uiso 0.25 1 calc R U P C 2
C59 C -0.1313(9) -0.2583(16) -0.0852(11) 0.119(11) Uiso 0.25 1 d DG U P C 2
H59A H -0.1378 -0.3404 -0.0903 0.143 Uiso 0.25 1 calc R U P C 2
C60 C -0.1924(13) -0.227(3) -0.1853(13) 0.182(19) Uiso 0.25 1 d D U P C 2
H60A H -0.2034 -0.1655 -0.2134 0.273 Uiso 0.25 1 calc R U P C 2
H60B H -0.2152 -0.2479 -0.1815 0.273 Uiso 0.25 1 calc R U P C 2
H60C H -0.1846 -0.2975 -0.1965 0.273 Uiso 0.25 1 calc R U P C 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
Cr2 Cr1 N4 95.01(13) . .
Cr2 Cr1 N1 107.03(13) . .
N4 Cr1 N1 94.00(18) . .
Cr2 Cr1 Cr2 73.38(4) . 2
N4 Cr1 Cr2 156.54(13) . 2
N1 Cr1 Cr2 108.77(12) . 2
Cr2 Cr1 Cr1 70.02(4) . 2
N4 Cr1 Cr1 117.54(13) . 2
N1 Cr1 Cr1 148.37(13) . 2
Cr2 Cr1 Cr1 39.62(3) 2 2
Cr1 Cr2 N3 95.27(12) . .
Cr1 Cr2 P1 91.38(5) . .
N3 Cr2 P1 89.16(13) . .
Cr1 Cr2 Cl1 168.17(6) . .
N3 Cr2 Cl1 92.67(12) . .
P1 Cr2 Cl1 97.51(5) . .
Cr1 Cr2 Cr1 70.35(5) . 2
N3 Cr2 Cr1 116.50(12) . 2
P1 Cr2 Cr1 149.02(5) . 2
Cl1 Cr2 Cr1 98.23(4) . 2
Cr1 Cr2 Cr2 67.73(4) . 2
N3 Cr2 Cr2 152.75(11) . 2
P1 Cr2 Cr2 111.51(5) . 2
Cl1 Cr2 Cr2 101.56(4) . 2
Cr1 Cr2 Cr2 38.89(2) 2 2
N2 Cr3 N1 61.28(16) 2 2
N2 Cr3 Cl1 173.48(13) 2 .
N1 Cr3 Cl1 113.95(11) 2 .
N2 Cr3 P2 94.15(14) 2 .
N1 Cr3 P2 144.08(12) 2 .
Cl1 Cr3 P2 87.90(5) . .
N2 Cr3 Cl2 95.47(15) 2 .
N1 Cr3 Cl2 100.07(12) 2 .
Cl1 Cr3 Cl2 89.74(6) . .
P2 Cr3 Cl2 108.55(6) . .
Cr3 Cl1 Cr2 79.57(5) . .
Al1 Cl2 Cr3 136.17(12) . .
C43' Al1 C39' 120.8(8) . .
C39 Al1 Cl3 116.4(8) . .
C43' Al1 Cl3 117.5(7) . .
C39' Al1 Cl3 103.1(6) . .
C39 Al1 C43 121.2(11) . .
Cl3 Al1 C43 109.4(7) . .
C39 Al1 Cl2 110.0(8) . .
C43' Al1 Cl2 109.6(8) . .
C39' Al1 Cl2 100.7(4) . .
Cl3 Al1 Cl2 102.61(13) . .
C43 Al1 Cl2 93.1(5) . .
C40 C39 Al1 122.8(17) . .
C42 C40 C39 124(2) . .
C42 C40 C41 104.4(18) . .
C39 C40 C41 102.6(16) . .
C40' C39' Al1 115.8(12) . .
C42' C40' C39' 120(2) . .
C42' C40' C41' 107.2(19) . .
C39' C40' C41' 100.9(14) . .
C44 C43 Al1 108.6(18) . .
C46 C44 C43 117(2) . .
C46 C44 C45 102.2(19) . .
C43 C44 C45 97.8(15) . .
C44' C43' Al1 118.1(16) . .
C46' C44' C43' 118(2) . .
C46' C44' C45' 102.2(17) . .
C43' C44' C45' 98.1(15) . .
C7 P1 C13 104.4(3) . .
C7 P1 C1 107.0(3) . .
C13 P1 C1 105.8(3) . .
C7 P1 Cr2 119.2(2) . .
C13 P1 Cr2 116.22(19) . .
C1 P1 Cr2 103.16(19) . .
C25 P2 C31 104.8(2) . .
C25 P2 C19 100.9(3) . .
C31 P2 C19 107.9(3) . .
C25 P2 Cr3 117.85(19) . .
C31 P2 Cr3 115.8(2) . .
C19 P2 Cr3 108.24(17) . .
C2 N1 C1 115.8(5) . .
C2 N1 Cr1 111.8(4) . .
C1 N1 Cr1 109.2(3) . .
C2 N1 Cr3 85.7(3) . 2
C1 N1 Cr3 141.3(3) . 2
Cr1 N1 Cr3 89.51(17) . 2
C6 N2 C2 120.4(5) . .
C6 N2 Cr3 138.0(4) . 2
C2 N2 Cr3 98.3(3) . 2
C20 N3 C19 119.4(4) . .
C20 N3 Cr2 117.1(3) . .
C19 N3 Cr2 122.7(3) . .
C24 N4 C20 120.1(5) . .
C24 N4 Cr1 122.3(4) . .
C20 N4 Cr1 117.7(3) . .
N1 C1 P1 106.4(4) . .
N2 C2 N1 111.1(5) . .
N2 C2 C3 119.5(5) . .
N1 C2 C3 129.4(5) . .
C4 C3 C2 118.5(6) . .
C3 C4 C5 120.2(6) . .
C6 C5 C4 118.0(6) . .
N2 C6 C5 123.3(6) . .
C12 C7 C8 118.0(6) . .
C12 C7 P1 118.9(5) . .
C8 C7 P1 123.1(5) . .
C9 C8 C7 120.6(7) . .
C10 C9 C8 120.3(7) . .
C9 C10 C11 120.8(7) . .
C10 C11 C12 119.9(7) . .
C7 C12 C11 120.4(6) . .
C14 C13 C18 117.9(6) . .
C14 C13 P1 120.5(5) . .
C18 C13 P1 121.4(5) . .
C13 C14 C15 120.9(7) . .
C16 C15 C14 120.6(8) . .
C17 C16 C15 118.7(8) . .
C16 C17 C18 121.9(8) . .
C17 C18 C13 119.8(7) . .
N3 C19 P2 108.6(3) . .
N3 C20 N4 114.9(4) . .
N3 C20 C21 127.3(5) . .
N4 C20 C21 117.7(5) . .
C22 C21 C20 120.0(6) . .
C21 C22 C23 121.1(6) . .
C24 C23 C22 118.2(6) . .
N4 C24 C23 122.8(6) . .
C30 C25 C26 117.4(5) . .
C30 C25 P2 119.3(4) . .
C26 C25 P2 123.1(4) . .
C27 C26 C25 120.3(6) . .
C26 C27 C28 120.9(6) . .
C29 C28 C27 118.6(6) . .
C28 C29 C30 121.8(6) . .
C29 C30 C25 121.0(5) . .
C36 C31 C32 119.9(5) . .
C36 C31 P2 117.4(5) . .
C32 C31 P2 122.7(5) . .
C33 C32 C31 118.9(7) . .
C34 C33 C32 120.1(7) . .
C35 C34 C33 121.1(6) . .
C34 C35 C36 119.2(7) . .
C31 C36 C35 120.9(7) . .
C48 C47 C52 120.0 . .
C48 C47 C53 118.5(8) . .
C52 C47 C53 120.7(8) . .
C47 C48 C49 120.0 . .
C50 C49 C48 120.0 . .
C49 C50 C51 120.0 . .
C52 C51 C50 120.0 . .
C51 C52 C47 120.0 . .
C55 C54 C59 120.0 . .
C55 C54 C60 119.7(9) . .
C59 C54 C60 118.7(9) . .
C56 C55 C54 120.0 . .
C55 C56 C57 120.0 . .
C58 C57 C56 120.0 . .
C57 C58 C59 120.0 . .
C58 C59 C54 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 Cr2 1.9231(11) .
Cr1 N4 2.006(4) .
Cr1 N1 2.091(4) .
Cr1 Cr2 2.8343(12) 2
Cr1 Cr1 2.8402(18) 2
Cr2 N3 2.026(4) .
Cr2 P1 2.4109(17) .
Cr2 Cl1 2.7040(15) .
Cr2 Cr1 2.8343(12) 2
Cr2 Cr2 2.9349(15) 2
Cr3 N2 2.071(5) 2
Cr3 N1 2.354(4) 2
Cr3 Cl1 2.3691(16) .
Cr3 P2 2.5490(16) .
Cr3 Cl2 2.5957(19) .
Cl2 Al1 2.245(3) .
Cl3 Al1 2.177(4) .
Al1 C39 1.88(2) .
Al1 C43' 1.92(2) .
Al1 C39' 2.12(2) .
Al1 C43 2.18(3) .
C39 C40 1.500(18) .
C40 C42 1.369(18) .
C40 C41 1.699(19) .
C39' C40' 1.518(16) .
C40' C42' 1.369(19) .
C40' C41' 1.672(19) .
C43 C44 1.515(17) .
C44 C46 1.37(2) .
C44 C45 1.691(19) .
C43' C44' 1.512(17) .
C44' C46' 1.401(19) .
C44' C45' 1.676(19) .
P1 C7 1.808(6) .
P1 C13 1.824(6) .
P1 C1 1.824(6) .
P2 C25 1.824(5) .
P2 C31 1.833(5) .
P2 C19 1.851(6) .
N1 C2 1.383(7) .
N1 C1 1.464(7) .
N1 Cr3 2.354(4) 2
N2 C6 1.308(7) .
N2 C2 1.368(7) .
N2 Cr3 2.071(5) 2
N3 C20 1.342(6) .
N3 C19 1.451(6) .
N4 C24 1.349(7) .
N4 C20 1.368(6) .
C2 C3 1.390(8) .
C3 C4 1.382(9) .
C4 C5 1.384(10) .
C5 C6 1.349(9) .
C7 C12 1.374(8) .
C7 C8 1.394(8) .
C8 C9 1.377(9) .
C9 C10 1.343(10) .
C10 C11 1.358(9) .
C11 C12 1.391(8) .
C13 C14 1.365(9) .
C13 C18 1.385(9) .
C14 C15 1.390(9) .
C15 C16 1.356(11) .
C16 C17 1.345(11) .
C17 C18 1.381(10) .
C20 C21 1.440(7) .
C21 C22 1.339(8) .
C22 C23 1.379(9) .
C23 C24 1.364(8) .
C25 C30 1.382(7) .
C25 C26 1.398(8) .
C26 C27 1.366(9) .
C27 C28 1.383(9) .
C28 C29 1.345(9) .
C29 C30 1.361(8) .
C31 C36 1.352(8) .
C31 C32 1.397(8) .
C32 C33 1.395(8) .
C33 C34 1.361(10) .
C34 C35 1.361(10) .
C35 C36 1.395(8) .
C47 C48 1.3900 .
C47 C52 1.3900 .
C47 C53 1.503(15) .
C48 C49 1.3900 .
C49 C50 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C54 C60 1.497(15) .
C55 C56 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C58 C59 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
C43' Al1 C39 C40 125(2) .
C39' Al1 C39 C40 -54(3) .
Cl3 Al1 C39 C40 -3(2) .
C43 Al1 C39 C40 134(2) .
Cl2 Al1 C39 C40 -119(2) .
Al1 C39 C40 C42 -61(3) .
Al1 C39 C40 C41 -177.8(17) .
Al1 C39' C40' C42' 51(3) .
Al1 C39' C40' C41' 168.4(17) .
Al1 C43 C44 C46 164(2) .
Al1 C43 C44 C45 -88.1(19) .
Al1 C43' C44' C46' -160.0(19) .
Al1 C43' C44' C45' 91.5(19) .
C2 N1 C1 P1 178.3(4) .
Cr1 N1 C1 P1 51.1(4) .
Cr3 N1 C1 P1 -63.7(6) 2
C7 P1 C1 N1 83.6(4) .
C13 P1 C1 N1 -165.5(4) .
Cr2 P1 C1 N1 -43.0(4) .
C6 N2 C2 N1 178.1(5) .
Cr3 N2 C2 N1 -19.1(5) 2
C6 N2 C2 C3 0.1(9) .
Cr3 N2 C2 C3 162.9(5) 2
C1 N1 C2 N2 162.9(5) .
Cr1 N1 C2 N2 -71.2(5) .
Cr3 N1 C2 N2 16.6(4) 2
C1 N1 C2 C3 -19.3(8) .
Cr1 N1 C2 C3 106.6(6) .
Cr3 N1 C2 C3 -165.7(6) 2
N2 C2 C3 C4 1.4(9) .
N1 C2 C3 C4 -176.2(6) .
C2 C3 C4 C5 -0.2(10) .
C3 C4 C5 C6 -2.5(11) .
C2 N2 C6 C5 -3.0(10) .
Cr3 N2 C6 C5 -157.1(6) 2
C4 C5 C6 N2 4.1(11) .
C13 P1 C7 C12 84.9(5) .
C1 P1 C7 C12 -163.2(5) .
Cr2 P1 C7 C12 -46.9(5) .
C13 P1 C7 C8 -95.0(6) .
C1 P1 C7 C8 16.9(6) .
Cr2 P1 C7 C8 133.3(5) .
C12 C7 C8 C9 -2.2(10) .
P1 C7 C8 C9 177.6(6) .
C7 C8 C9 C10 0.7(12) .
C8 C9 C10 C11 -0.2(12) .
C9 C10 C11 C12 1.2(11) .
C8 C7 C12 C11 3.3(9) .
P1 C7 C12 C11 -176.6(5) .
C10 C11 C12 C7 -2.9(10) .
C7 P1 C13 C14 -35.0(6) .
C1 P1 C13 C14 -147.7(6) .
Cr2 P1 C13 C14 98.5(6) .
C7 P1 C13 C18 149.3(6) .
C1 P1 C13 C18 36.6(6) .
Cr2 P1 C13 C18 -77.2(6) .
C18 C13 C14 C15 -1.4(11) .
P1 C13 C14 C15 -177.2(6) .
C13 C14 C15 C16 -2.5(13) .
C14 C15 C16 C17 5.4(14) .
C15 C16 C17 C18 -4.6(14) .
C16 C17 C18 C13 0.9(13) .
C14 C13 C18 C17 2.2(11) .
P1 C13 C18 C17 178.0(6) .
C20 N3 C19 P2 96.9(5) .
Cr2 N3 C19 P2 -72.7(4) .
C25 P2 C19 N3 -67.4(4) .
C31 P2 C19 N3 -177.0(3) .
Cr3 P2 C19 N3 57.0(4) .
C19 N3 C20 N4 -169.7(4) .
Cr2 N3 C20 N4 0.4(6) .
C19 N3 C20 C21 11.9(8) .
Cr2 N3 C20 C21 -178.0(5) .
C24 N4 C20 N3 179.1(5) .
Cr1 N4 C20 N3 0.7(6) .
C24 N4 C20 C21 -2.3(8) .
Cr1 N4 C20 C21 179.3(4) .
N3 C20 C21 C22 -179.6(6) .
N4 C20 C21 C22 2.0(9) .
C20 C21 C22 C23 0.5(11) .
C21 C22 C23 C24 -2.7(11) .
C20 N4 C24 C23 0.2(9) .
Cr1 N4 C24 C23 178.5(5) .
C22 C23 C24 N4 2.4(11) .
C31 P2 C25 C30 -164.5(5) .
C19 P2 C25 C30 83.5(5) .
Cr3 P2 C25 C30 -34.0(6) .
C31 P2 C25 C26 21.0(6) .
C19 P2 C25 C26 -91.0(6) .
Cr3 P2 C25 C26 151.5(5) .
C30 C25 C26 C27 -0.5(10) .
P2 C25 C26 C27 174.1(6) .
C25 C26 C27 C28 -1.2(12) .
C26 C27 C28 C29 1.8(13) .
C27 C28 C29 C30 -0.6(12) .
C28 C29 C30 C25 -1.2(11) .
C26 C25 C30 C29 1.8(9) .
P2 C25 C30 C29 -173.1(5) .
C25 P2 C31 C36 96.4(5) .
C19 P2 C31 C36 -156.8(4) .
Cr3 P2 C31 C36 -35.3(5) .
C25 P2 C31 C32 -82.5(5) .
C19 P2 C31 C32 24.4(5) .
Cr3 P2 C31 C32 145.8(4) .
C36 C31 C32 C33 -0.3(8) .
P2 C31 C32 C33 178.5(4) .
C31 C32 C33 C34 -0.7(8) .
C32 C33 C34 C35 1.4(9) .
C33 C34 C35 C36 -1.1(9) .
C32 C31 C36 C35 0.7(9) .
P2 C31 C36 C35 -178.2(5) .
C34 C35 C36 C31 0.0(9) .
C52 C47 C48 C49 0.0 .
C53 C47 C48 C49 -170(2) .
C47 C48 C49 C50 0.0 .
C48 C49 C50 C51 0.0 .
C49 C50 C51 C52 0.0 .
C50 C51 C52 C47 0.0 .
C48 C47 C52 C51 0.0 .
C53 C47 C52 C51 170(2) .
C59 C54 C55 C56 0.0 .
C60 C54 C55 C56 165(3) .
C54 C55 C56 C57 0.0 .
C55 C56 C57 C58 0.0 .
C56 C57 C58 C59 0.0 .
C57 C58 C59 C54 0.0 .
C55 C54 C59 C58 0.0 .
C60 C54 C59 C58 -166(3) .
