#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:35:17 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565066.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_1565066
loop_
_publ_author_name
'Crimmin, Mark Richard'
'Kong, Richard Y.'
'Batuecas, Maria'
_publ_section_title
;
   Reactions of Aluminium(I) with Transition Metal Carbonyls:
 Scope, Mechanism and Selectivity of CO Homologation 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04940B
_journal_year                    2021
_chemical_formula_moiety         'C67 H82 Al2 Cr N4 O9, C7 H8'
_chemical_formula_sum            'C74 H90 Al2 Cr N4 O9'
_chemical_formula_weight         1285.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.741(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2826(5)
_cell_length_b                   21.3743(9)
_cell_length_c                   21.5531(8)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      73.3150
_cell_measurement_theta_min      4.0150
_cell_volume                     7032.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  25.00   1.00   21.27    --  -42.36  77.00  60.00   89
  2  ω     16.00  99.00   1.00   21.27    --   42.36  57.00 -60.00   83
  3  ω     77.00 159.00   1.00   75.28    --  105.13  61.00 -90.00   82
  4  ω     91.00 176.00   1.00   75.28    --  105.13  61.00 150.00   85
  5  ω     72.00 107.00   1.00   75.28    --  105.13 -61.00 150.00   35
  6  ω     32.00 118.00   1.00   75.28    --  105.13 -77.00  30.00   86
  7  ω     50.00 121.00   1.00   75.28    --  105.13-125.00 -30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23573
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.537
_diffrn_reflns_theta_min         3.558
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0635
_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)+(0.0035P)²+3.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8280
_reflns_number_total             13489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04940b3.cif
_cod_data_source_block           4-Cr
_cod_database_code               1565066
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C62(H62), C50(H50), C53(H53), C36(H36), C65(H65), C24(H24), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C47(H47), C60(H60), C48(H48), C58(H58), C12(H12), C18(H18),
 C31(H31), C59(H59), C46(H46), C30(H30), C29(H29), C19(H19), C41(H41), C69(H69),
  C72(H72), C70(H70), C73(H73), C71(H71)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C), C51(H51A,H51B,
 H51C), C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C67(H67A,H67B,H67C), C37(H37A,
 H37B,H37C), C64(H64A,H64B,H64C), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C),
 C38(H38A,H38B,H38C), C52(H52A,H52B,H52C), C63(H63A,H63B,H63C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C74(H74A,
 H74B,H74C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.73323(4) 0.22606(3) 0.32302(3) 0.02882(14) Uani 1 1 d . . . . .
Al2 Al 0.96837(6) 0.36512(5) 0.23468(5) 0.0240(2) Uani 1 1 d . . . . .
Al1 Al 0.62925(7) 0.42362(6) 0.25710(5) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.65346(15) 0.34576(13) 0.27840(12) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.88276(15) 0.32057(13) 0.26449(12) 0.0298(6) Uani 1 1 d . . . . .
N3 N 1.01938(19) 0.32632(15) 0.16777(14) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.73174(16) 0.44981(13) 0.23882(13) 0.0324(6) Uani 1 1 d . . . . .
N4 N 1.06826(18) 0.37248(14) 0.28826(13) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.89466(18) 0.49415(14) 0.20865(16) 0.0439(7) Uani 1 1 d . . . . .
C57 C 1.0360(3) 0.3772(2) 0.06726(18) 0.0329(9) Uani 1 1 d . . . . .
C49 C 1.0525(2) 0.4054(2) 0.39685(18) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.4740(3) 0.3960(2) 0.4026(2) 0.0449(11) Uani 1 1 d . . . . .
H21 H 0.451564 0.419171 0.365932 0.054 Uiso 1 1 calc R . . . .
C61 C 0.9121(2) 0.30609(18) 0.07960(17) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.5981(3) 0.4126(2) 0.4817(2) 0.0487(12) Uani 1 1 d . . . . .
H17 H 0.567780 0.386846 0.508047 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5621(3) 0.4246(2) 0.42313(19) 0.0378(9) Uani 1 1 d . . . . .
C6 C 0.6117(3) 0.2166(2) 0.3210(2) 0.0446(11) Uani 1 1 d . . . . .
C43 C 1.1174(3) 0.2448(2) 0.1295(2) 0.0463(11) Uani 1 1 d . . . . .
H43A H 1.067351 0.223539 0.111006 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.157698 0.214706 0.147524 0.069 Uiso 1 1 calc GR . . . .
H43C H 1.145733 0.268277 0.098168 0.069 Uiso 1 1 calc GR . . . .
C44 C 1.0727(2) 0.42029(18) 0.33593(17) 0.0282(8) Uani 1 1 d . . . . .
C47 C 1.0850(3) 0.5125(2) 0.4262(2) 0.0485(12) Uani 1 1 d . . . . .
H47 H 1.089869 0.543305 0.456652 0.058 Uiso 1 1 calc R . . . .
C60 C 0.8867(3) 0.3171(2) 0.01748(18) 0.0375(9) Uani 1 1 d . . . . .
H60 H 0.835971 0.298237 0.000884 0.045 Uiso 1 1 calc R . . . .
C48 C 1.0601(3) 0.4526(2) 0.4412(2) 0.0415(10) Uani 1 1 d . . . . .
H48 H 1.048057 0.443533 0.482128 0.050 Uiso 1 1 calc R . . . .
C62 C 1.1125(3) 0.4163(2) 0.0924(2) 0.0404(10) Uani 1 1 d . . . . .
H62 H 1.121923 0.406657 0.136706 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6027(3) 0.4248(2) 0.08538(18) 0.0347(9) Uani 1 1 d . . . . .
C20 C 0.6895(3) 0.4902(2) 0.4037(2) 0.0418(10) Uani 1 1 d . . . . .
C58 C 1.0081(3) 0.3849(2) 0.00527(19) 0.0387(10) Uani 1 1 d . . . . .
H58 H 1.039969 0.411001 -0.019771 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4750(3) 0.5180(2) 0.2456(2) 0.0452(11) Uani 1 1 d . . . . .
H12 H 0.434637 0.550396 0.240369 0.054 Uiso 1 1 calc R . . . .
C55 C 1.2148(3) 0.4905(3) 0.2434(3) 0.0605(14) Uani 1 1 d . . . . .
H55A H 1.248409 0.515287 0.273029 0.091 Uiso 1 1 calc GR . . . .
H55B H 1.227512 0.503386 0.202091 0.091 Uiso 1 1 calc GR . . . .
H55C H 1.229730 0.447180 0.248869 0.091 Uiso 1 1 calc GR . . . .
C50 C 1.0204(3) 0.3417(2) 0.41560(18) 0.0369(9) Uani 1 1 d . . . . .
H50 H 1.031636 0.312337 0.381981 0.044 Uiso 1 1 calc R . . . .
C66 C 0.8642(4) 0.1954(2) 0.0948(3) 0.0549(13) Uani 1 1 d . . . . .
H66A H 0.828880 0.168569 0.119132 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.924188 0.182035 0.098794 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.844026 0.193200 0.051980 0.082 Uiso 1 1 calc GR . . . .
C53 C 1.1175(3) 0.4996(2) 0.2531(2) 0.0390(10) Uani 1 1 d . . . . .
H53 H 1.085524 0.470626 0.224950 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6768(4) 0.4372(3) 0.5026(2) 0.0593(14) Uani 1 1 d . . . . .
H18 H 0.699886 0.427631 0.542195 0.071 Uiso 1 1 calc R . . . .
C36 C 0.6530(3) 0.4855(2) 0.08928(19) 0.0405(10) Uani 1 1 d . . . . .
H36 H 0.644398 0.504412 0.129954 0.049 Uiso 1 1 calc R . . . .
C51 C 0.9217(3) 0.3436(2) 0.4236(2) 0.0461(11) Uani 1 1 d . . . . .
H51A H 0.908679 0.374778 0.453852 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.902295 0.303428 0.437413 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.892137 0.353714 0.384612 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.4315(3) 0.4966(3) 0.1356(2) 0.0603(15) Uani 1 1 d . . . . .
H14A H 0.373548 0.507032 0.147565 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.428816 0.460838 0.108702 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.455842 0.531445 0.114201 0.091 Uiso 1 1 calc GR . . . .
C39 C 1.2092(3) 0.3324(2) 0.33198(19) 0.0380(10) Uani 1 1 d . . . . .
H39A H 1.236195 0.372929 0.332413 0.057 Uiso 1 1 calc GR . . . .
H39B H 1.251516 0.301282 0.321788 0.057 Uiso 1 1 calc GR . . . .
H39C H 1.187774 0.323554 0.372204 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.6041(3) 0.3898(2) 0.0304(2) 0.0440(11) Uani 1 1 d . . . . .
H31 H 0.635326 0.404943 -0.002360 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5127(3) 0.3416(2) 0.1293(2) 0.0399(10) Uani 1 1 d . . . . .
C65 C 0.8570(3) 0.2626(2) 0.11781(19) 0.0354(9) Uani 1 1 d . . . . .
H65 H 0.878719 0.264411 0.161306 0.042 Uiso 1 1 calc R . . . .
C67 C 0.7609(3) 0.2831(2) 0.1137(2) 0.0442(11) Uani 1 1 d . . . . .
H67A H 0.757212 0.326803 0.123731 0.066 Uiso 1 1 calc GR . . . .
H67B H 0.728517 0.259267 0.142548 0.066 Uiso 1 1 calc GR . . . .
H67C H 0.736869 0.276276 0.072327 0.066 Uiso 1 1 calc GR . . . .
C45 C 1.0966(3) 0.4814(2) 0.3189(2) 0.0368(9) Uani 1 1 d . . . . .
C37 C 0.6217(4) 0.5322(2) 0.0388(2) 0.0575(13) Uani 1 1 d . . . . .
H37A H 0.631781 0.515018 -0.001441 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.653424 0.570693 0.044093 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.560187 0.539967 0.042035 0.086 Uiso 1 1 calc GR . . . .
C59 C 0.9348(3) 0.3552(2) -0.02025(19) 0.0421(10) Uani 1 1 d . . . . .
H59 H 0.917992 0.360580 -0.061946 0.050 Uiso 1 1 calc R . . . .
C46 C 1.1026(3) 0.5264(2) 0.3658(2) 0.0449(11) Uani 1 1 d . . . . .
H46 H 1.118986 0.566952 0.355869 0.054 Uiso 1 1 calc R . . . .
C24 C 0.7382(3) 0.5365(2) 0.3642(3) 0.0538(13) Uani 1 1 d . . . . .
H24 H 0.714886 0.532908 0.321238 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5608(3) 0.3338(3) 0.0236(2) 0.0531(13) Uani 1 1 d . . . . .
H30 H 0.561168 0.312191 -0.013788 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5170(3) 0.3101(2) 0.0723(2) 0.0499(12) Uani 1 1 d . . . . .
H29 H 0.489024 0.271610 0.067488 0.060 Uiso 1 1 calc R . . . .
C64 C 1.1968(3) 0.4016(3) 0.0606(3) 0.0684(17) Uani 1 1 d . . . . .
H64A H 1.190172 0.412763 0.017450 0.103 Uiso 1 1 calc GR . . . .
H64B H 1.209289 0.357749 0.064256 0.103 Uiso 1 1 calc GR . . . .
H64C H 1.244183 0.425168 0.079909 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.4841(4) 0.3287(3) 0.3837(3) 0.0635(15) Uani 1 1 d . . . . .
H22A H 0.525517 0.325877 0.351740 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.428516 0.312658 0.368416 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.504759 0.304584 0.419068 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.7215(3) 0.4764(3) 0.4643(2) 0.0550(14) Uani 1 1 d . . . . .
H19 H 0.774114 0.494137 0.479007 0.066 Uiso 1 1 calc R . . . .
C54 C 1.0880(3) 0.5655(2) 0.2354(2) 0.0527(12) Uani 1 1 d . . . . .
H54A H 1.122988 0.595360 0.258706 0.079 Uiso 1 1 calc GR . . . .
H54B H 1.027523 0.570716 0.244443 0.079 Uiso 1 1 calc GR . . . .
H54C H 1.094805 0.571914 0.191786 0.079 Uiso 1 1 calc GR . . . .
C33 C 0.4641(3) 0.3133(3) 0.1822(2) 0.0562(14) Uani 1 1 d . . . . .
H33 H 0.494650 0.326694 0.220991 0.067 Uiso 1 1 calc R . . . .
C38 C 0.7515(3) 0.4737(3) 0.0834(2) 0.0540(13) Uani 1 1 d . . . . .
H38A H 0.770896 0.442312 0.112796 0.081 Uiso 1 1 calc GR . . . .
H38B H 0.783187 0.511780 0.091566 0.081 Uiso 1 1 calc GR . . . .
H38C H 0.761777 0.459545 0.042084 0.081 Uiso 1 1 calc GR . . . .
C52 C 1.0670(3) 0.3168(3) 0.4756(2) 0.0555(13) Uani 1 1 d . . . . .
H52A H 1.129243 0.317305 0.471184 0.083 Uiso 1 1 calc GR . . . .
H52B H 1.048182 0.274761 0.483070 0.083 Uiso 1 1 calc GR . . . .
H52C H 1.052736 0.342900 0.509941 0.083 Uiso 1 1 calc GR . . . .
C63 C 1.0904(4) 0.4855(3) 0.0866(3) 0.0668(16) Uani 1 1 d . . . . .
H63A H 1.137790 0.509864 0.104782 0.100 Uiso 1 1 calc GR . . . .
H63B H 1.037915 0.494086 0.107869 0.100 Uiso 1 1 calc GR . . . .
H63C H 1.081532 0.496277 0.043535 0.100 Uiso 1 1 calc GR . . . .
C26 C 0.8365(3) 0.5238(3) 0.3653(3) 0.0753(19) Uani 1 1 d . . . . .
H26A H 0.862140 0.533488 0.405689 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.862875 0.549378 0.334708 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.846423 0.480464 0.356151 0.113 Uiso 1 1 calc GR . . . .
C34 C 0.3716(4) 0.3372(4) 0.1834(4) 0.116(3) Uani 1 1 d . . . . .
H34A H 0.342645 0.331448 0.143297 0.174 Uiso 1 1 calc GR . . . .
H34B H 0.372299 0.380930 0.193712 0.174 Uiso 1 1 calc GR . . . .
H34C H 0.340717 0.314545 0.213996 0.174 Uiso 1 1 calc GR . . . .
C23 C 0.4063(4) 0.4019(3) 0.4525(3) 0.0701(17) Uani 1 1 d . . . . .
H23A H 0.422609 0.375101 0.486841 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.349688 0.389850 0.435286 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.404214 0.444476 0.466537 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.4805(3) 0.5537(2) 0.3551(2) 0.0533(13) Uani 1 1 d . . . . .
H10A H 0.449775 0.588434 0.336037 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.528839 0.568975 0.380935 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.441439 0.530517 0.379988 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.8039(2) 0.35125(17) 0.26292(16) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.8017(2) 0.41236(17) 0.24310(17) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.7285(2) 0.31491(17) 0.28318(17) 0.0253(7) Uani 1 1 d . . . . .
N2 N 0.5784(2) 0.47028(16) 0.31890(16) 0.0317(7) Uani 1 1 d . . . . .
N1 N 0.5478(2) 0.43592(16) 0.19139(15) 0.0318(7) Uani 1 1 d . . . . .
C40 C 1.1339(2) 0.33133(18) 0.28408(17) 0.0289(8) Uani 1 1 d . . . . .
C42 C 1.0886(2) 0.28837(19) 0.17890(17) 0.0304(8) Uani 1 1 d . . . . .
C27 C 0.5553(2) 0.4006(2) 0.13379(18) 0.0337(9) Uani 1 1 d . . . . .
C56 C 0.9883(2) 0.33619(18) 0.10359(16) 0.0271(8) Uani 1 1 d . . . . .
C15 C 0.6101(3) 0.4627(2) 0.38315(18) 0.0334(9) Uani 1 1 d . . . . .
C11 C 0.5144(3) 0.5118(2) 0.3054(2) 0.0360(9) Uani 1 1 d . . . . .
C13 C 0.4886(3) 0.4818(2) 0.1929(2) 0.0413(10) Uani 1 1 d . . . . .
O9 O 0.7373(2) 0.10322(15) 0.39229(16) 0.0490(8) Uani 1 1 d . . . . .
O8 O 0.93228(19) 0.20973(15) 0.33097(16) 0.0466(8) Uani 1 1 d . . . . .
O7 O 0.7120(2) 0.15302(17) 0.20235(16) 0.0589(9) Uani 1 1 d . . . . .
C8 C 0.8593(3) 0.22163(19) 0.32621(18) 0.0330(9) Uani 1 1 d . . . . .
C41 C 1.1374(2) 0.28856(19) 0.23533(17) 0.0311(8) Uani 1 1 d . . . . .
H41 H 1.177346 0.256032 0.241177 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7245(3) 0.18255(19) 0.2468(2) 0.0358(9) Uani 1 1 d . . . . .
C9 C 0.7368(3) 0.1500(2) 0.36590(19) 0.0358(9) Uani 1 1 d . . . . .
C4 C 0.8883(2) 0.43814(19) 0.22388(17) 0.0292(8) Uani 1 1 d . . . . .
C5 C 0.7257(3) 0.2694(2) 0.39931(19) 0.0348(9) Uani 1 1 d . . . . .
C68 C 0.7239(4) 0.6907(3) 0.0901(3) 0.0691(17) Uani 1 1 d . . . . .
C69 C 0.6645(4) 0.6740(3) 0.1310(4) 0.081(2) Uani 1 1 d . . . . .
H69 H 0.606249 0.685465 0.123679 0.098 Uiso 1 1 calc R . . . .
C72 C 0.8361(5) 0.6406(3) 0.1526(4) 0.086(2) Uani 1 1 d . . . . .
H72 H 0.894433 0.629402 0.160157 0.104 Uiso 1 1 calc R . . . .
C70 C 0.6886(6) 0.6395(4) 0.1847(4) 0.103(3) Uani 1 1 d . . . . .
H70 H 0.646883 0.628812 0.212884 0.123 Uiso 1 1 calc R . . . .
C73 C 0.8122(4) 0.6743(3) 0.1011(3) 0.0715(17) Uani 1 1 d . . . . .
H73 H 0.853960 0.686490 0.073532 0.086 Uiso 1 1 calc R . . . .
C74 C 0.6971(5) 0.7264(4) 0.0328(4) 0.101(3) Uani 1 1 d . . . . .
H74A H 0.665582 0.699234 0.004093 0.152 Uiso 1 1 calc GR . . . .
H74B H 0.748270 0.742155 0.013890 0.152 Uiso 1 1 calc GR . . . .
H74C H 0.660160 0.760678 0.043440 0.152 Uiso 1 1 calc GR . . . .
C71 C 0.7725(6) 0.6223(4) 0.1947(4) 0.104(3) Uani 1 1 d . . . . .
H71 H 0.788895 0.598339 0.229290 0.125 Uiso 1 1 calc R . . . .
C25 C 0.7215(5) 0.6033(3) 0.3867(4) 0.106(3) Uani 1 1 d . . . . .
H25A H 0.659593 0.610189 0.388307 0.159 Uiso 1 1 calc GR . . . .
H25B H 0.745699 0.632621 0.358420 0.159 Uiso 1 1 calc GR . . . .
H25C H 0.748812 0.608945 0.427332 0.159 Uiso 1 1 calc GR . . . .
O6 O 0.5389(2) 0.2023(2) 0.3213(2) 0.0773(13) Uani 1 1 d . . . . .
C35 C 0.4644(5) 0.2421(3) 0.1817(4) 0.103(3) Uani 1 1 d . . . . .
H35A H 0.433500 0.226857 0.216369 0.155 Uiso 1 1 calc GR . . . .
H35B H 0.523722 0.227278 0.184688 0.155 Uiso 1 1 calc GR . . . .
H35C H 0.436128 0.227388 0.143749 0.155 Uiso 1 1 calc GR . . . .
O5 O 0.7165(2) 0.29406(18) 0.44559(15) 0.0551(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -9 -1 0.0181
7 10 0 0.0155
-7 -10 0 0.0244
-4 -7 11 0.1074
-2 7 12 0.1050
-8 9 -1 0.0318
-5 1 -11 0.1236
5 -2 11 0.1042
-7 9 1 0.0165
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
C6 Cr1 C1 94.24(18) . . ?
C6 Cr1 C8 170.9(2) . . ?
C6 Cr1 C7 84.11(19) . . ?
C6 Cr1 C9 85.58(19) . . ?
C6 Cr1 C5 88.4(2) . . ?
C8 Cr1 C1 94.27(16) . . ?
C7 Cr1 C1 95.21(16) . . ?
C7 Cr1 C8 92.07(18) . . ?
C7 Cr1 C5 172.47(18) . . ?
C9 Cr1 C1 174.67(17) . . ?
C9 Cr1 C8 86.23(17) . . ?
C9 Cr1 C7 90.07(18) . . ?
C9 Cr1 C5 89.84(18) . . ?
C5 Cr1 C1 84.83(16) . . ?
C5 Cr1 C8 95.44(17) . . ?
O2 Al2 N3 112.72(14) . . ?
O2 Al2 N4 114.64(14) . . ?
O2 Al2 C4 90.19(14) . . ?
N3 Al2 N4 98.93(13) . . ?
N3 Al2 C4 122.37(15) . . ?
N4 Al2 C4 118.94(15) . . ?
O1 Al1 N2 114.15(15) . . ?
O1 Al1 N1 117.19(15) . . ?
O3 Al1 O1 100.62(13) . . ?
O3 Al1 N2 113.78(15) . . ?
O3 Al1 N1 111.23(15) . . ?
N1 Al1 N2 100.49(15) . . ?
C1 O1 Al1 131.5(2) . . ?
C2 O2 Al2 113.5(2) . . ?
C42 N3 Al2 118.9(2) . . ?
C42 N3 C56 118.3(3) . . ?
C56 N3 Al2 122.7(2) . . ?
C3 O3 Al1 121.4(2) . . ?
C44 N4 Al2 120.3(2) . . ?
C40 N4 Al2 119.5(3) . . ?
C40 N4 C44 120.1(3) . . ?
C58 C57 C62 118.3(4) . . ?
C58 C57 C56 117.8(4) . . ?
C56 C57 C62 123.8(4) . . ?
C44 C49 C50 123.0(4) . . ?
C48 C49 C44 117.7(4) . . ?
C48 C49 C50 119.2(4) . . ?
C16 C21 H21 107.6 . . ?
C16 C21 C23 112.3(4) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C16 111.1(4) . . ?
C22 C21 C23 110.4(4) . . ?
C23 C21 H21 107.6 . . ?
C60 C61 C65 119.1(4) . . ?
C60 C61 C56 117.6(4) . . ?
C56 C61 C65 123.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C18 C17 C16 122.5(5) . . ?
C17 C16 C21 120.0(4) . . ?
C17 C16 C15 118.0(4) . . ?
C15 C16 C21 121.9(4) . . ?
O6 C6 Cr1 170.7(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C49 C44 N4 120.0(3) . . ?
C49 C44 C45 121.7(4) . . ?
C45 C44 N4 118.3(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(4) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 C61 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C49 C48 H48 119.1 . . ?
C47 C48 C49 121.8(4) . . ?
C47 C48 H48 119.1 . . ?
C57 C62 H62 107.9 . . ?
C57 C62 C64 112.3(4) . . ?
C57 C62 C63 110.0(4) . . ?
C64 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C64 110.7(4) . . ?
C31 C32 C36 118.6(4) . . ?
C27 C32 C36 123.9(4) . . ?
C27 C32 C31 117.5(4) . . ?
C19 C20 C24 119.9(4) . . ?
C15 C20 C24 122.3(4) . . ?
C15 C20 C19 117.7(5) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.3(4) . . ?
C59 C58 H58 118.9 . . ?
C11 C12 H12 115.9 . . ?
C13 C12 H12 115.9 . . ?
C13 C12 C11 128.3(4) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C49 C50 H50 108.0 . . ?
C49 C50 C51 110.0(4) . . ?
C49 C50 C52 113.1(4) . . ?
C51 C50 H50 108.0 . . ?
C51 C50 C52 109.5(4) . . ?
C52 C50 H50 108.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C55 C53 H53 107.2 . . ?
C45 C53 C55 110.3(4) . . ?
C45 C53 H53 107.2 . . ?
C45 C53 C54 113.4(4) . . ?
C54 C53 C55 111.2(4) . . ?
C54 C53 H53 107.2 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C32 C36 H36 108.4 . . ?
C32 C36 C37 112.2(4) . . ?
C32 C36 C38 110.6(4) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C38 108.7(4) . . ?
C38 C36 H36 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C30 C31 H31 119.0 . . ?
C29 C28 C33 120.8(4) . . ?
C29 C28 C27 116.4(4) . . ?
C27 C28 C33 122.8(4) . . ?
C61 C65 C66 110.5(3) . . ?
C61 C65 H65 108.8 . . ?
C61 C65 C67 110.3(4) . . ?
C66 C65 H65 108.8 . . ?
C66 C65 C67 109.6(4) . . ?
C67 C65 H65 108.8 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C45 C53 123.2(4) . . ?
C46 C45 C44 117.4(4) . . ?
C46 C45 C53 119.4(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.7(4) . . ?
C58 C59 H59 120.7 . . ?
C47 C46 C45 121.9(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C20 C24 H24 108.2 . . ?
C20 C24 C26 112.5(5) . . ?
C20 C24 C25 109.7(5) . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.9(5) . . ?
C25 C24 H24 108.2 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C33 H33 107.2 . . ?
C28 C33 C35 113.0(5) . . ?
C34 C33 C28 111.9(5) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.0(5) . . ?
C35 C33 H33 107.2 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O2 C2 C3 118.1(3) . . ?
O2 C2 C1 116.1(3) . . ?
C3 C2 C1 125.8(3) . . ?
O3 C3 C2 126.9(3) . . ?
O3 C3 C4 118.1(3) . . ?
C2 C3 C4 115.0(3) . . ?
O1 C1 Cr1 120.0(3) . . ?
O1 C1 C2 113.7(3) . . ?
C2 C1 Cr1 126.2(3) . . ?
C15 N2 Al1 119.3(3) . . ?
C11 N2 Al1 121.6(3) . . ?
C11 N2 C15 119.1(3) . . ?
C27 N1 Al1 119.8(2) . . ?
C13 N1 Al1 121.0(3) . . ?
C13 N1 C27 118.8(3) . . ?
N4 C40 C39 119.5(4) . . ?
N4 C40 C41 122.4(3) . . ?
C41 C40 C39 118.0(4) . . ?
N3 C42 C43 120.3(3) . . ?
N3 C42 C41 122.4(4) . . ?
C41 C42 C43 117.3(4) . . ?
C32 C27 C28 122.0(4) . . ?
C32 C27 N1 120.5(4) . . ?
C28 C27 N1 117.5(4) . . ?
C57 C56 N3 117.8(3) . . ?
C57 C56 C61 121.6(3) . . ?
C61 C56 N3 120.6(3) . . ?
C16 C15 N2 119.1(4) . . ?
C20 C15 C16 121.0(4) . . ?
C20 C15 N2 119.8(4) . . ?
C12 C11 C10 116.7(4) . . ?
N2 C11 C12 122.6(4) . . ?
N2 C11 C10 120.7(4) . . ?
C12 C13 C14 116.5(4) . . ?
N1 C13 C12 123.6(4) . . ?
N1 C13 C14 119.9(4) . . ?
O8 C8 Cr1 169.5(4) . . ?
C40 C41 C42 128.3(4) . . ?
C40 C41 H41 115.9 . . ?
C42 C41 H41 115.9 . . ?
O7 C7 Cr1 173.3(4) . . ?
O9 C9 Cr1 178.7(4) . . ?
O4 C4 Al2 136.8(3) . . ?
O4 C4 C3 120.2(3) . . ?
C3 C4 Al2 102.9(3) . . ?
O5 C5 Cr1 176.1(4) . . ?
C69 C68 C73 119.7(7) . . ?
C69 C68 C74 120.8(7) . . ?
C73 C68 C74 119.5(7) . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C73 C72 H72 119.9 . . ?
C73 C72 C71 120.2(7) . . ?
C71 C72 H72 119.9 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.1(8) . . ?
C71 C70 H70 120.5 . . ?
C68 C73 H73 120.3 . . ?
C72 C73 C68 119.3(7) . . ?
C72 C73 H73 120.3 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 C72 120.1(8) . . ?
C70 C71 H71 119.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
Cr1 C6 1.867(4) . ?
Cr1 C1 2.084(4) . ?
Cr1 C8 1.927(4) . ?
Cr1 C7 1.887(4) . ?
Cr1 C9 1.869(4) . ?
Cr1 C5 1.895(4) . ?
Al2 O2 1.764(3) . ?
Al2 N3 1.866(3) . ?
Al2 N4 1.876(3) . ?
Al2 C4 1.990(4) . ?
Al1 O1 1.761(3) . ?
Al1 O3 1.727(3) . ?
Al1 N2 1.863(3) . ?
Al1 N1 1.859(3) . ?
O1 C1 1.322(4) . ?
O2 C2 1.370(4) . ?
N3 C42 1.345(5) . ?
N3 C56 1.456(5) . ?
O3 C3 1.335(4) . ?
N4 C44 1.448(5) . ?
N4 C40 1.341(5) . ?
O4 C4 1.246(5) . ?
C57 C62 1.516(6) . ?
C57 C58 1.393(6) . ?
C57 C56 1.403(6) . ?
C49 C44 1.399(6) . ?
C49 C48 1.391(6) . ?
C49 C50 1.509(6) . ?
C21 H21 0.9800 . ?
C21 C16 1.525(6) . ?
C21 C22 1.505(7) . ?
C21 C23 1.533(6) . ?
C61 C60 1.396(5) . ?
C61 C65 1.522(6) . ?
C61 C56 1.407(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(6) . ?
C17 C18 1.370(7) . ?
C16 C15 1.415(6) . ?
C6 O6 1.154(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.497(5) . ?
C44 C45 1.409(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(7) . ?
C47 C46 1.374(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.386(6) . ?
C48 H48 0.9300 . ?
C62 H62 0.9800 . ?
C62 C64 1.522(7) . ?
C62 C63 1.521(7) . ?
C32 C36 1.508(6) . ?
C32 C31 1.402(6) . ?
C32 C27 1.398(6) . ?
C20 C24 1.522(7) . ?
C20 C19 1.404(7) . ?
C20 C15 1.402(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.403(6) . ?
C12 C13 1.398(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C53 1.524(6) . ?
C50 H50 0.9800 . ?
C50 C51 1.527(6) . ?
C50 C52 1.541(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.525(6) . ?
C53 H53 0.9800 . ?
C53 C45 1.520(6) . ?
C53 C54 1.523(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C36 H36 0.9800 . ?
C36 C37 1.537(6) . ?
C36 C38 1.537(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.511(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.509(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.371(7) . ?
C28 C29 1.405(7) . ?
C28 C33 1.516(7) . ?
C28 C27 1.421(6) . ?
C65 H65 0.9800 . ?
C65 C67 1.532(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C45 C46 1.394(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C59 H59 0.9300 . ?
C46 H46 0.9300 . ?
C24 H24 0.9800 . ?
C24 C26 1.527(7) . ?
C24 C25 1.533(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.369(7) . ?
C29 H29 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.505(8) . ?
C33 C35 1.522(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.507(6) . ?
C2 C3 1.374(5) . ?
C2 C1 1.474(5) . ?
C3 C4 1.510(5) . ?
N2 C15 1.454(5) . ?
N2 C11 1.342(5) . ?
N1 C27 1.463(5) . ?
N1 C13 1.336(5) . ?
C40 C41 1.396(6) . ?
C42 C41 1.396(5) . ?
O9 C9 1.151(5) . ?
O8 C8 1.144(5) . ?
O7 C7 1.156(5) . ?
C41 H41 0.9300 . ?
C5 O5 1.143(5) . ?
C68 C69 1.344(9) . ?
C68 C73 1.404(8) . ?
C68 C74 1.492(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.405(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.358(9) . ?
C72 C71 1.416(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.342(11) . ?
C73 H73 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C71 H71 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al2 O2 C2 C3 -4.3(4) . . . . ?
Al2 O2 C2 C1 175.9(2) . . . . ?
Al2 N3 C42 C43 165.1(3) . . . . ?
Al2 N3 C42 C41 -16.4(5) . . . . ?
Al2 N3 C56 C57 101.6(4) . . . . ?
Al2 N3 C56 C61 -77.5(4) . . . . ?
Al2 N4 C44 C49 97.4(4) . . . . ?
Al2 N4 C44 C45 -81.8(4) . . . . ?
Al2 N4 C40 C39 -172.6(3) . . . . ?
Al2 N4 C40 C41 9.9(5) . . . . ?
Al1 O1 C1 Cr1 170.67(17) . . . . ?
Al1 O1 C1 C2 -4.8(5) . . . . ?
Al1 O3 C3 C2 -1.6(5) . . . . ?
Al1 O3 C3 C4 177.7(2) . . . . ?
Al1 N2 C15 C16 -100.2(4) . . . . ?
Al1 N2 C15 C20 76.4(5) . . . . ?
Al1 N2 C11 C12 7.1(6) . . . . ?
Al1 N2 C11 C10 -173.7(3) . . . . ?
Al1 N1 C27 C32 -91.3(4) . . . . ?
Al1 N1 C27 C28 88.9(4) . . . . ?
Al1 N1 C13 C12 -8.9(6) . . . . ?
Al1 N1 C13 C14 171.5(4) . . . . ?
O1 Al1 O3 C3 0.1(3) . . . . ?
O1 Al1 N2 C15 39.8(3) . . . . ?
O1 Al1 N2 C11 -141.5(3) . . . . ?
O1 Al1 N1 C27 -47.9(3) . . . . ?
O1 Al1 N1 C13 140.3(3) . . . . ?
O2 Al2 N3 C42 -90.9(3) . . . . ?
O2 Al2 N3 C56 90.1(3) . . . . ?
O2 Al2 N4 C44 -84.3(3) . . . . ?
O2 Al2 N4 C40 92.6(3) . . . . ?
O2 C2 C3 O3 -179.5(3) . . . . ?
O2 C2 C3 C4 1.2(5) . . . . ?
O2 C2 C1 Cr1 7.5(5) . . . . ?
O2 C2 C1 O1 -177.4(3) . . . . ?
N3 Al2 O2 C2 -121.2(2) . . . . ?
N3 Al2 N4 C44 155.5(3) . . . . ?
N3 Al2 N4 C40 -27.6(3) . . . . ?
N3 C42 C41 C40 -10.6(7) . . . . ?
O3 Al1 O1 C1 3.4(3) . . . . ?
O3 Al1 N2 C15 -74.9(3) . . . . ?
O3 Al1 N2 C11 103.7(3) . . . . ?
O3 Al1 N1 C27 67.1(3) . . . . ?
O3 Al1 N1 C13 -104.8(3) . . . . ?
O3 C3 C4 Al2 -177.4(3) . . . . ?
O3 C3 C4 O4 4.9(5) . . . . ?
N4 Al2 O2 C2 126.6(2) . . . . ?
N4 Al2 N3 C42 30.6(3) . . . . ?
N4 Al2 N3 C56 -148.3(3) . . . . ?
N4 C44 C45 C53 0.3(6) . . . . ?
N4 C44 C45 C46 -178.4(4) . . . . ?
N4 C40 C41 C42 14.2(6) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C49 C44 C45 C53 -179.0(4) . . . . ?
C49 C44 C45 C46 2.3(6) . . . . ?
C21 C16 C15 C20 177.8(4) . . . . ?
C21 C16 C15 N2 -5.6(6) . . . . ?
C61 C60 C59 C58 -2.5(7) . . . . ?
C17 C16 C15 C20 -3.4(6) . . . . ?
C17 C16 C15 N2 173.2(4) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C43 C42 C41 C40 167.9(4) . . . . ?
C44 N4 C40 C39 4.2(5) . . . . ?
C44 N4 C40 C41 -173.2(3) . . . . ?
C44 C49 C48 C47 1.2(6) . . . . ?
C44 C49 C50 C51 -103.0(4) . . . . ?
C44 C49 C50 C52 134.2(4) . . . . ?
C44 C45 C46 C47 -0.8(7) . . . . ?
C60 C61 C65 C66 68.3(5) . . . . ?
C60 C61 C65 C67 -53.0(5) . . . . ?
C60 C61 C56 N3 -179.2(4) . . . . ?
C60 C61 C56 C57 1.8(6) . . . . ?
C48 C49 C44 N4 178.3(3) . . . . ?
C48 C49 C44 C45 -2.5(6) . . . . ?
C48 C49 C50 C51 74.9(5) . . . . ?
C48 C49 C50 C52 -47.9(5) . . . . ?
C48 C47 C46 C45 -0.4(7) . . . . ?
C62 C57 C58 C59 -174.6(4) . . . . ?
C62 C57 C56 N3 -6.0(6) . . . . ?
C62 C57 C56 C61 173.0(4) . . . . ?
C32 C31 C30 C29 -2.1(7) . . . . ?
C58 C57 C62 C64 -63.7(6) . . . . ?
C58 C57 C62 C63 60.1(5) . . . . ?
C58 C57 C56 N3 177.7(4) . . . . ?
C58 C57 C56 C61 -3.3(6) . . . . ?
C55 C53 C45 C44 -89.6(5) . . . . ?
C55 C53 C45 C46 89.0(5) . . . . ?
C50 C49 C44 N4 -3.8(6) . . . . ?
C50 C49 C44 C45 175.4(4) . . . . ?
C50 C49 C48 C47 -176.8(4) . . . . ?
C53 C45 C46 C47 -179.6(4) . . . . ?
C18 C17 C16 C21 -179.7(4) . . . . ?
C18 C17 C16 C15 1.4(7) . . . . ?
C36 C32 C31 C30 179.3(4) . . . . ?
C36 C32 C27 C28 -176.6(4) . . . . ?
C36 C32 C27 N1 3.6(6) . . . . ?
C39 C40 C41 C42 -163.2(4) . . . . ?
C31 C32 C36 C37 59.2(5) . . . . ?
C31 C32 C36 C38 -62.4(5) . . . . ?
C31 C32 C27 C28 2.5(6) . . . . ?
C31 C32 C27 N1 -177.2(3) . . . . ?
C31 C30 C29 C28 1.5(8) . . . . ?
C65 C61 C60 C59 -178.7(4) . . . . ?
C65 C61 C56 N3 0.6(6) . . . . ?
C65 C61 C56 C57 -178.4(4) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C24 C20 C19 C18 176.6(5) . . . . ?
C24 C20 C15 C16 -173.8(4) . . . . ?
C24 C20 C15 N2 9.6(6) . . . . ?
C29 C28 C33 C34 -95.0(7) . . . . ?
C29 C28 C33 C35 29.8(7) . . . . ?
C29 C28 C27 C32 -3.1(6) . . . . ?
C29 C28 C27 N1 176.7(4) . . . . ?
C22 C21 C16 C17 -79.1(5) . . . . ?
C22 C21 C16 C15 99.6(5) . . . . ?
C19 C20 C24 C26 47.5(6) . . . . ?
C19 C20 C24 C25 -75.1(6) . . . . ?
C19 C20 C15 C16 2.7(6) . . . . ?
C19 C20 C15 N2 -173.8(4) . . . . ?
C54 C53 C45 C44 144.9(4) . . . . ?
C54 C53 C45 C46 -36.5(6) . . . . ?
C33 C28 C29 C30 -179.5(5) . . . . ?
C33 C28 C27 C32 177.5(4) . . . . ?
C33 C28 C27 N1 -2.8(6) . . . . ?
C23 C21 C16 C17 45.1(6) . . . . ?
C23 C21 C16 C15 -136.1(5) . . . . ?
C2 C3 C4 Al2 1.9(4) . . . . ?
C2 C3 C4 O4 -175.8(4) . . . . ?
C3 C2 C1 Cr1 -172.3(3) . . . . ?
C3 C2 C1 O1 2.8(5) . . . . ?
C1 C2 C3 O3 0.3(6) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
N2 Al1 O1 C1 -118.8(3) . . . . ?
N2 Al1 O3 C3 122.6(3) . . . . ?
N2 Al1 N1 C27 -172.1(3) . . . . ?
N2 Al1 N1 C13 16.0(4) . . . . ?
N1 Al1 O1 C1 124.1(3) . . . . ?
N1 Al1 O3 C3 -124.8(3) . . . . ?
N1 Al1 N2 C15 166.2(3) . . . . ?
N1 Al1 N2 C11 -15.2(4) . . . . ?
C40 N4 C44 C49 -79.5(4) . . . . ?
C40 N4 C44 C45 101.3(4) . . . . ?
C42 N3 C56 C57 -77.4(5) . . . . ?
C42 N3 C56 C61 103.6(4) . . . . ?
C27 C32 C36 C37 -121.7(5) . . . . ?
C27 C32 C36 C38 116.7(4) . . . . ?
C27 C32 C31 C30 0.1(7) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C27 C28 C33 C34 84.4(6) . . . . ?
C27 C28 C33 C35 -150.7(5) . . . . ?
C27 N1 C13 C12 179.1(4) . . . . ?
C27 N1 C13 C14 -0.4(6) . . . . ?
C56 N3 C42 C43 -15.9(6) . . . . ?
C56 N3 C42 C41 162.6(4) . . . . ?
C56 C57 C62 C64 120.1(5) . . . . ?
C56 C57 C62 C63 -116.2(5) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C56 C61 C60 C59 1.1(6) . . . . ?
C56 C61 C65 C66 -111.5(4) . . . . ?
C56 C61 C65 C67 127.2(4) . . . . ?
C15 C20 C24 C26 -136.1(5) . . . . ?
C15 C20 C24 C25 101.3(6) . . . . ?
C15 C20 C19 C18 0.0(7) . . . . ?
C15 N2 C11 C12 -174.3(4) . . . . ?
C15 N2 C11 C10 4.9(6) . . . . ?
C11 C12 C13 C14 175.6(5) . . . . ?
C11 C12 C13 N1 -4.0(8) . . . . ?
C11 N2 C15 C16 81.1(5) . . . . ?
C11 N2 C15 C20 -102.2(5) . . . . ?
C13 C12 C11 C10 -174.2(5) . . . . ?
C13 C12 C11 N2 5.0(8) . . . . ?
C13 N1 C27 C32 80.7(5) . . . . ?
C13 N1 C27 C28 -99.1(5) . . . . ?
C4 Al2 O2 C2 4.4(3) . . . . ?
C4 Al2 N3 C42 163.4(3) . . . . ?
C4 Al2 N3 C56 -15.5(4) . . . . ?
C4 Al2 N4 C44 20.6(3) . . . . ?
C4 Al2 N4 C40 -162.5(3) . . . . ?
C68 C69 C70 C71 -0.9(12) . . . . ?
C69 C68 C73 C72 1.4(9) . . . . ?
C69 C70 C71 C72 2.1(13) . . . . ?
C73 C68 C69 C70 -0.9(10) . . . . ?
C73 C72 C71 C70 -1.5(12) . . . . ?
C74 C68 C69 C70 179.0(7) . . . . ?
C74 C68 C73 C72 -178.4(6) . . . . ?
C71 C72 C73 C68 -0.2(10) . . . . ?
