#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/74/4117445.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_4117445
loop_
_publ_author_name
'Ian M. Riddlestone'
'Siân Edmonds'
'Paul A. Kaufman'
'Juan Urbano Baena'
'Joshua I. Bates'
'Michael J. Kelly'
'Amber L. Thompson'
'Russell Taylor'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_contact_author_email       Simon.aldridge@chem.ox.ac.uk
_publ_section_title
;
 σ-Alane Complexes of Chromium, Tungsten, and Manganese
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2551
_journal_page_last               2554
_journal_paper_doi               10.1021/ja2119892
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'0.89(C33 H43 Al1 Cr1 N2 O4), 0.11(C34 H43 Al1 Cr1 N2 O5)'
_chemical_formula_sum            'C33.11 H43 Al Cr N2 O4.11'
_chemical_formula_weight         613.89
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-12-02
_audit_creation_method           CRYSTALS_ver_14.30
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5944(2)
_cell_length_b                   21.1678(3)
_cell_length_c                   9.0757(1)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3380.11(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7354
_diffrn_reflns_theta_full        27.473
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         5.146
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1303.0
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9421
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0005214
_refine_ls_shift/su_mean         0.0000416
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 54.7 90.8 54.9 22.7 4.97 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1103
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1103
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -27
_reflns_limit_l_max              0
_reflns_limit_l_min              -11
_reflns_number_gt                3280
_reflns_number_total             3951
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      8.67
_oxford_refine_ls_r_factor_ref   0.0569
_oxford_refine_ls_scale          0.3856(6)
_oxford_reflns_number_all        3951
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 014pkir11
_cod_data_source_file            ja2119892_si_002_5.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C33.11 H43 Al1 Cr1 N2 O4.11'
_cod_database_code               4117445
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT FIRST(U'S) UNTIL CR(101) 
CONT AL(102,U[ISO]) UNTIL O(126) 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE CR  (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  63,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 153,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 173,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) H   ( 183,X'S) 
RIDE CR  ( 101,X'S) H   (1011,X'S) 
RIDE AL  ( 102,X'S) H   (1012,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 y
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-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_occupancy
_atom_site_adp_type
_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 0.46358(3) 0.250000(6) 0.35354(9) 0.0263 0.8859(17) Uani S T P 1 1
Al2 Al 0.36559(6) 0.2500 0.54072(12) 0.0236 0.8859(17) Uani S T P 1 1
N3 N 0.31730(7) 0.18336(5) 0.63504(14) 0.0231 1.0000 Uani . . . . .
C4 C 0.26380(8) 0.19083(7) 0.73939(17) 0.0250 1.0000 Uani . . . . .
C5 C 0.23895(13) 0.250000(7) 0.7869(2) 0.0278 1.0000 Uani S T . . .
C6 C 0.22894(10) 0.13379(7) 0.81017(19) 0.0318 1.0000 Uani . . . . .
C7 C 0.33911(8) 0.11957(6) 0.59387(17) 0.0243 1.0000 Uani . . . . .
C8 C 0.39708(9) 0.08917(7) 0.67259(17) 0.0293 1.0000 Uani . . . . .
C9 C 0.41724(11) 0.02803(8) 0.6295(2) 0.0376 1.0000 Uani . . . . .
C10 C 0.38090(11) -0.00145(8) 0.5140(2) 0.0412 1.0000 Uani . . . . .
C11 C 0.32467(11) 0.02935(8) 0.4371(2) 0.0399 1.0000 Uani . . . . .
C12 C 0.30244(9) 0.09101(7) 0.47386(18) 0.0316 1.0000 Uani . . . . .
C13 C 0.43883(11) 0.12023(9) 0.8000(2) 0.0394 1.0000 Uani . . . . .
C14 C 0.43495(15) 0.08092(13) 0.9411(2) 0.0604 1.0000 Uani . . . . .
C15 C 0.52206(11) 0.13296(12) 0.7600(3) 0.0521 1.0000 Uani . . . . .
C16 C 0.24114(11) 0.12372(11) 0.3849(2) 0.0470 1.0000 Uani . . . . .
C17 C 0.16436(13) 0.08973(19) 0.4032(3) 0.0823 1.0000 Uani . . . . .
C18 C 0.26113(14) 0.12685(12) 0.2215(2) 0.0554 1.0000 Uani . . . . .
C19 C 0.47131(10) 0.16101(8) 0.3418(2) 0.0368 1.0000 Uani . . . . .
O20 O 0.48257(9) 0.10799(6) 0.32783(16) 0.0481 1.0000 Uani . . . . .
C21 C 0.56757(19) 0.2500 0.3668(4) 0.0390 0.8859(17) Uani S T P 1 1
O22 O 0.63317(13) 0.2500 0.3758(4) 0.0644 0.8859(17) Uani S T P 1 1
C23 C 0.45856(19) 0.2500 0.1504(3) 0.0396 0.8859(17) Uani S T P 1 1
O24 O 0.45513(19) 0.2500 0.0233(2) 0.0648 0.8859(17) Uani S T P 1 1
Cr101 Cr 0.4685(3) 0.250000(7) 0.2880(7) 0.0320 0.1141(17) Uani S T P 1 2
Al102 Al 0.3852(6) 0.250000(7) 0.5835(12) 0.043(3) 0.1141(17) Uiso S . P 1 2
C121 C 0.539(2) 0.2500 0.427(4) 0.063(5) 0.1141(17) Uiso S . P 1 2
O122 O 0.6017(17) 0.2500 0.496(3) 0.090(5) 0.1141(17) Uiso S . P 1 2
C123 C 0.3930(13) 0.2500 0.144(2) 0.038(4) 0.1141(17) Uiso S . P 1 2
O124 O 0.3572(13) 0.2500 0.039(3) 0.069(4) 0.1141(17) Uiso S . P 1 2
C125 C 0.5419(12) 0.2500 0.154(2) 0.035(4) 0.1141(17) Uiso S . P 1 2
O126 O 0.5835(12) 0.2500 0.051(2) 0.059(4) 0.1141(17) Uiso S . P 1 2
H51 H 0.2015 0.2500 0.8606 0.0330 1.0000 Uiso RS . . . .
H63 H 0.1889 0.1454 0.8774 0.0485 1.0000 Uiso R . . . .
H61 H 0.2659 0.1125 0.8666 0.0485 1.0000 Uiso R . . . .
H62 H 0.2102 0.1049 0.7356 0.0483 1.0000 Uiso R . . . .
H91 H 0.4564 0.0076 0.6822 0.0455 1.0000 Uiso R . . . .
H101 H 0.3959 -0.0413 0.4845 0.0491 1.0000 Uiso R . . . .
H111 H 0.3005 0.0084 0.3588 0.0487 1.0000 Uiso R . . . .
H131 H 0.4141 0.1603 0.8218 0.0463 1.0000 Uiso R . . . .
H142 H 0.4619 0.1030 1.0205 0.0905 1.0000 Uiso R . . . .
H141 H 0.4604 0.0419 0.9234 0.0904 1.0000 Uiso R . . . .
H143 H 0.3833 0.0712 0.9676 0.0902 1.0000 Uiso R . . . .
H153 H 0.5456 0.1582 0.8375 0.0780 1.0000 Uiso R . . . .
H151 H 0.5491 0.0936 0.7503 0.0769 1.0000 Uiso R . . . .
H152 H 0.5269 0.1565 0.6688 0.0779 1.0000 Uiso R . . . .
H161 H 0.2367 0.1670 0.4217 0.0551 1.0000 Uiso R . . . .
H171 H 0.1267 0.1149 0.3538 0.1236 1.0000 Uiso R . . . .
H173 H 0.1519 0.0863 0.5049 0.1239 1.0000 Uiso R . . . .
H172 H 0.1657 0.0469 0.3626 0.1241 1.0000 Uiso R . . . .
H182 H 0.2249 0.1526 0.1730 0.0822 1.0000 Uiso R . . . .
H181 H 0.3109 0.1454 0.2107 0.0838 1.0000 Uiso R . . . .
H183 H 0.2596 0.0850 0.1836 0.0814 1.0000 Uiso R . . . .
H11 H 0.3711 0.2500 0.3743 0.0317 0.8859(17) Uiso RS . P 1 1
H12 H 0.4593 0.2500 0.5395 0.0334 0.8859(17) Uiso RS . P 1 1
H1012 H 0.4526 0.2500 0.6857 0.0516 0.1141(17) Uiso RS . P 1 2
H1011 H 0.3896 0.2500 0.3947 0.0387 0.1141(17) Uiso RS . P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 5_555 Cr1 Al2 . 95.21(6) yes
C19 5_555 Cr1 C19 . 169.51(11) yes
Al2 . Cr1 C19 . 95.21(6) yes
C19 5_555 Cr1 C21 . 86.10(6) yes
Al2 . Cr1 C21 . 131.66(13) yes
C19 . Cr1 C21 . 86.10(6) yes
C19 5_555 Cr1 C23 . 86.96(6) yes
Al2 . Cr1 C23 . 131.84(11) yes
C19 . Cr1 C23 . 86.96(6) yes
C21 . Cr1 C23 . 96.51(16) yes
C19 5_555 Cr1 H11 . 94.5 no
Al2 . Cr1 H11 . 38.0 no
C19 . Cr1 H11 . 94.5 no
C21 . Cr1 H11 . 169.6 no
C23 . Cr1 H11 . 93.9 no
C19 5_555 Cr1 H12 . 93.4 no
Al2 . Cr1 H12 . 42.9 no
C19 . Cr1 H12 . 93.4 no
C21 . Cr1 H12 . 88.8 no
C23 . Cr1 H12 . 174.7 no
H11 . Cr1 H12 . 80.8 no
N3 5_555 Al2 Cr1 . 130.53(4) yes
N3 5_555 Al2 N3 . 98.93(8) yes
Cr1 . Al2 N3 . 130.53(4) yes
N3 5_555 Al2 H11 . 119.3 no
Cr1 . Al2 H11 . 41.8 no
N3 . Al2 H11 . 119.3 no
N3 5_555 Al2 H12 . 117.4 no
Cr1 . Al2 H12 . 44.2 no
N3 . Al2 H12 . 117.4 no
H11 . Al2 H12 . 86.0 no
Al2 . N3 C4 . 123.79(10) yes
Al2 . N3 C7 . 117.83(9) yes
C4 . N3 C7 . 118.38(12) yes
C4 . N3 C7 . 118.38(12) yes
C4 . N3 Al102 . 121.6(3) yes
C7 . N3 Al102 . 117.3(3) yes
N3 . C4 C5 . 122.87(14) yes
N3 . C4 C6 . 119.59(13) yes
C5 . C4 C6 . 117.55(14) yes
C4 . C5 C4 5_555 127.8(2) yes
C4 . C5 H51 . 116.1 no
C4 5_555 C5 H51 . 116.1 no
C4 . C6 H63 . 111.5 no
C4 . C6 H61 . 109.6 no
H63 . C6 H61 . 106.4 no
C4 . C6 H62 . 110.4 no
H63 . C6 H62 . 110.7 no
H61 . C6 H62 . 108.2 no
N3 . C7 C8 . 119.20(13) yes
N3 . C7 C12 . 118.61(14) yes
C8 . C7 C12 . 122.17(14) yes
C7 . C8 C9 . 117.84(15) yes
C7 . C8 C13 . 122.76(14) yes
C9 . C8 C13 . 119.40(15) yes
C8 . C9 C10 . 120.98(17) yes
C8 . C9 H91 . 117.9 no
C10 . C9 H91 . 121.1 no
C9 . C10 C11 . 120.37(16) yes
C9 . C10 H101 . 120.1 no
C11 . C10 H101 . 119.4 no
C10 . C11 C12 . 121.40(17) yes
C10 . C11 H111 . 119.1 no
C12 . C11 H111 . 119.5 no
C7 . C12 C11 . 117.22(16) yes
C7 . C12 C16 . 122.98(15) yes
C11 . C12 C16 . 119.80(16) yes
C8 . C13 C14 . 112.36(18) yes
C8 . C13 C15 . 110.93(15) yes
C14 . C13 C15 . 109.70(17) yes
C8 . C13 H131 . 108.4 no
C14 . C13 H131 . 106.6 no
C15 . C13 H131 . 108.7 no
C13 . C14 H142 . 109.6 no
C13 . C14 H141 . 108.1 no
H142 . C14 H141 . 108.0 no
C13 . C14 H143 . 111.6 no
H142 . C14 H143 . 112.0 no
H141 . C14 H143 . 107.5 no
C13 . C15 H153 . 109.3 no
C13 . C15 H151 . 109.9 no
H153 . C15 H151 . 109.3 no
C13 . C15 H152 . 112.1 no
H153 . C15 H152 . 107.3 no
H151 . C15 H152 . 108.8 no
C12 . C16 C17 . 110.7(2) yes
C12 . C16 C18 . 111.96(16) yes
C17 . C16 C18 . 109.14(18) yes
C12 . C16 H161 . 107.6 no
C17 . C16 H161 . 109.3 no
C18 . C16 H161 . 108.1 no
C16 . C17 H171 . 107.2 no
C16 . C17 H173 . 110.0 no
H171 . C17 H173 . 109.6 no
C16 . C17 H172 . 111.8 no
H171 . C17 H172 . 110.8 no
H173 . C17 H172 . 107.4 no
C16 . C18 H182 . 108.8 no
C16 . C18 H181 . 109.0 no
H182 . C18 H181 . 109.2 no
C16 . C18 H183 . 107.7 no
H182 . C18 H183 . 110.4 no
H181 . C18 H183 . 111.7 no
Cr1 . C19 O20 . 173.37(16) yes
O20 . C19 Cr101 . 157.5(2) yes
Cr1 . C21 O22 . 179.7(3) yes
Cr1 . C23 O24 . 179.8(3) yes
C19 . Cr101 C19 5_555 150.8(4) yes
C19 . Cr101 Al102 . 78.0(2) yes
C19 5_555 Cr101 Al102 . 78.0(2) yes
C19 . Cr101 C121 . 78.7(3) yes
C19 5_555 Cr101 C121 . 78.7(3) yes
Al102 . Cr101 C121 . 73.2(13) yes
C19 . Cr101 C123 . 101.2(2) yes
C19 5_555 Cr101 C123 . 101.2(2) yes
Al102 . Cr101 C123 . 105.8(7) yes
C121 . Cr101 C123 . 179.0(15) yes
C19 . Cr101 C125 . 98.8(2) yes
C19 5_555 Cr101 C125 . 98.8(2) yes
Al102 . Cr101 C125 . 161.9(8) yes
C121 . Cr101 C125 . 88.7(15) yes
C123 . Cr101 C125 . 92.2(10) yes
C19 . Cr101 H1011 . 82.9 no
C19 5_555 Cr101 H1011 . 82.9 no
Al102 . Cr101 H1011 . 26.4 no
C121 . Cr101 H1011 . 99.6 no
C123 . Cr101 H1011 . 79.4 no
C125 . Cr101 H1011 . 171.6 no
Cr101 . Al102 N3 5_555 121.0(4) yes
Cr101 . Al102 N3 . 121.0(4) yes
N3 5_555 Al102 N3 . 95.4(5) yes
Cr101 . Al102 H1012 . 99.4 no
N3 5_555 Al102 H1012 . 110.0 no
N3 . Al102 H1012 . 110.0 no
Cr101 . Al102 H1011 . 26.0 no
N3 5_555 Al102 H1011 . 105.9 no
N3 . Al102 H1011 . 105.9 no
H1012 . Al102 H1011 . 125.4 no
Cr101 . C121 O122 . 164(3) yes
Cr101 . C123 O124 . 168(2) yes
Cr101 . C125 O126 . 171.3(20) yes
Cr1 . H11 Al2 . 100.2 no
Cr1 . H12 Al2 . 92.9 no
Al102 . H1011 Cr101 . 127.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C19 5_555 1.8917(18) yes
Cr1 Al2 . 2.4203(11) yes
Cr1 C19 . 1.8917(18) yes
Cr1 C21 . 1.834(3) yes
Cr1 C23 . 1.846(3) yes
Cr1 H11 . 1.639 no
Cr1 H12 . 1.689 no
Al2 N3 5_555 1.8559(13) yes
Al2 N3 . 1.8559(13) yes
Al2 H11 . 1.513 no
Al2 H12 . 1.649 no
N3 C4 . 1.345(2) yes
N3 C7 . 1.4527(17) yes
N3 C4 . 1.345(2) yes
N3 C7 . 1.4527(17) yes
N3 Al102 . 1.907(7) yes
C4 C5 . 1.3950(17) yes
C4 C6 . 1.499(2) yes
C5 H51 . 0.939 no
C6 H63 . 0.963 no
C6 H61 . 0.942 no
C6 H62 . 0.970 no
C7 C8 . 1.402(2) yes
C7 C12 . 1.403(2) yes
C8 C9 . 1.398(2) yes
C8 C13 . 1.520(2) yes
C9 C10 . 1.377(3) yes
C9 H91 . 0.945 no
C10 C11 . 1.375(3) yes
C10 H101 . 0.924 no
C11 C12 . 1.403(2) yes
C11 H111 . 0.940 no
C12 C16 . 1.515(3) yes
C13 C14 . 1.528(3) yes
C13 C15 . 1.533(3) yes
C13 H131 . 0.974 no
C14 H142 . 0.981 no
C14 H141 . 0.954 no
C14 H143 . 0.963 no
C15 H153 . 0.976 no
C15 H151 . 0.963 no
C15 H152 . 0.970 no
C16 C17 . 1.540(3) yes
C16 C18 . 1.525(3) yes
C16 H161 . 0.978 no
C17 H171 . 0.962 no
C17 H173 . 0.951 no
C17 H172 . 0.980 no
C18 H182 . 0.947 no
C18 H181 . 0.965 no
C18 H183 . 0.950 no
C19 O20 . 1.147(2) yes
C19 O20 . 1.147(2) yes
C19 Cr101 . 1.947(2) yes
C21 O22 . 1.157(4) yes
C23 O24 . 1.155(4) yes
Cr101 Al102 . 3.057(13) yes
Cr101 C121 . 1.77(4) yes
Cr101 C123 . 1.86(2) yes
Cr101 C125 . 1.77(2) yes
Cr101 H1011 . 1.692 no
Al102 H1012 . 1.505 no
Al102 H1011 . 1.715 no
C121 O122 . 1.27(4) yes
C123 O124 . 1.15(3) yes
C125 O126 . 1.19(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 H51 O122 4_456 171.1(8) 0.939 2.187 3.118(6) yes
