#------------------------------------------------------------------------------
#$Date: 2019-11-12 04:58:40 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548855.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_1548855
loop_
_publ_author_name
'Pang, Xuan'
'Duan, Ranlong'
'Li, Xiang'
'Hu, Chenyang'
'Wang, Xianhong'
'Chen, Xuesi'
_publ_section_title
;
 Breaking the Paradox between Catalytic Activity and Stereoselectivity:
 rac-Lactide Polymerization by Trinuclear Salen--Al Complexes
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              906
_journal_paper_doi               10.1021/acs.macromol.7b02662
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         2(C75H111Al3N6O6),3(C25H37AlN2O2)[+solvent]
_chemical_formula_sum            'C225 H333 Al9 N18 O18'
_chemical_formula_weight         3820.89
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.559(3)
_cell_length_b                   19.559(3)
_cell_length_c                   41.863(6)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.1047
_cell_measurement_theta_min      4.6392
_cell_volume                     13869(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41022
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        58.824
_diffrn_reflns_theta_max         58.824
_diffrn_reflns_theta_min         5.222
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_description       block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1836P)²+55.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3650
_refine_ls_wR_factor_ref         0.3896
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5125
_reflns_number_total             6622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma7b02662_si_003.cif
_cod_data_source_block           2c_sq_s
_cod_depositor_comments          'Adding full bibliography for 1548855.cif.'
_cod_original_cell_volume        13870(4)
_cod_database_code               1548855
_shelx_shelxl_version_number     2014/7
_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   0.889
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+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_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
Al1 Al 0.6145(3) 0.1243(3) 0.40548(12) 0.0808(14) Uani 1 1 d . . . . .
O1 O 0.6781(5) 0.0821(5) 0.3982(3) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.6766(5) 0.2001(5) 0.3752(2) 0.073(2) Uani 1 1 d . . . . .
N1 N 0.5264(7) 0.0132(8) 0.4162(3) 0.090(4) Uani 1 1 d . . . . .
N2 N 0.5203(6) 0.1228(6) 0.3817(3) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.6827(9) 0.0249(8) 0.4143(4) 0.082(4) Uani 1 1 d . . . . .
C2 C 0.6155(8) -0.0346(8) 0.4302(5) 0.093(5) Uani 1 1 d . . . . .
C3 C 0.6181(9) -0.0950(8) 0.4463(4) 0.089(5) Uani 1 1 d . . . . .
H3A H 0.5712 -0.1358 0.4557 0.107 Uiso 1 1 calc R U . . .
C4 C 0.6849(9) -0.0974(8) 0.4488(3) 0.076(4) Uani 1 1 d . . . . .
C5 C 0.7520(8) -0.0366(7) 0.4330(3) 0.071(4) Uani 1 1 d . . . . .
H5A H 0.8004 -0.0365 0.4351 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7526(7) 0.0222(7) 0.4148(3) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.8274(7) 0.0856(7) 0.3987(3) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.6950(9) -0.1597(8) 0.4691(4) 0.087(4) Uani 1 1 d . . . . .
C9 C 0.8117(11) 0.0853(8) 0.3619(3) 0.085(4) Uani 1 1 d . . . . .
H9A H 0.7959 0.0330 0.3530 0.128 Uiso 1 1 calc R U . . .
H9B H 0.7694 0.0975 0.3584 0.128 Uiso 1 1 calc R U . . .
H9C H 0.8599 0.1251 0.3512 0.128 Uiso 1 1 calc R U . . .
C10 C 0.8519(8) 0.1645(8) 0.4137(3) 0.074(4) Uani 1 1 d . . . . .
H10A H 0.9001 0.2053 0.4033 0.110 Uiso 1 1 calc R U . . .
H10B H 0.8096 0.1771 0.4110 0.110 Uiso 1 1 calc R U . . .
H10C H 0.8620 0.1625 0.4365 0.110 Uiso 1 1 calc R U . . .
C11 C 0.8970(10) 0.0679(11) 0.4030(5) 0.102(5) Uani 1 1 d . . . . .
H11A H 0.8823 0.0166 0.3934 0.153 Uiso 1 1 calc R U . . .
H11B H 0.9445 0.1093 0.3925 0.153 Uiso 1 1 calc R U . . .
H11C H 0.9076 0.0666 0.4258 0.153 Uiso 1 1 calc R U . . .
C12 C 0.7540(15) -0.1127(11) 0.4969(4) 0.124(7) Uani 1 1 d . . . . .
H12A H 0.8042 -0.0719 0.4878 0.185 Uiso 1 1 calc R U . . .
H12B H 0.7315 -0.0879 0.5103 0.185 Uiso 1 1 calc R U . . .
H12C H 0.7632 -0.1491 0.5099 0.185 Uiso 1 1 calc R U . . .
C13 C 0.7303(10) -0.1982(8) 0.4483(4) 0.084(4) Uani 1 1 d . . . . .
H13A H 0.7811 -0.1575 0.4397 0.126 Uiso 1 1 calc R U . . .
H13B H 0.7383 -0.2355 0.4612 0.126 Uiso 1 1 calc R U . . .
H13C H 0.6942 -0.2265 0.4307 0.126 Uiso 1 1 calc R U . . .
C14 C 0.6166(13) -0.2235(10) 0.4822(6) 0.135(8) Uani 1 1 d . . . . .
H14A H 0.5933 -0.1993 0.4956 0.202 Uiso 1 1 calc R U . . .
H14B H 0.5808 -0.2517 0.4645 0.202 Uiso 1 1 calc R U . . .
H14C H 0.6249 -0.2607 0.4950 0.202 Uiso 1 1 calc R U . . .
C15 C 0.5382(9) -0.0418(11) 0.4282(5) 0.100(5) Uani 1 1 d . . . . .
H15A H 0.4939 -0.0887 0.4360 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4434(9) 0.0000(10) 0.4123(4) 0.089(4) Uani 1 1 d . U . . .
C17 C 0.4262(10) 0.0296(13) 0.4414(5) 0.122(7) Uani 1 1 d . . . . .
H17A H 0.4239 -0.0031 0.4595 0.183 Uiso 1 1 calc R U . . .
H17B H 0.4679 0.0843 0.4450 0.183 Uiso 1 1 calc R U . . .
H17C H 0.3753 0.0275 0.4391 0.183 Uiso 1 1 calc R U . . .
C18 C 0.3812(9) -0.0867(9) 0.4068(5) 0.104(6) Uani 1 1 d . . . . .
H18A H 0.3937 -0.1056 0.3872 0.156 Uiso 1 1 calc R U . . .
H18B H 0.3813 -0.1184 0.4250 0.156 Uiso 1 1 calc R U . . .
H18C H 0.3290 -0.0917 0.4048 0.156 Uiso 1 1 calc R U . . .
C19 C 0.4485(8) 0.0457(9) 0.3823(5) 0.095(5) Uani 1 1 d . U . . .
H19A H 0.4476 0.0149 0.3633 0.114 Uiso 1 1 calc R U . . .
H19B H 0.4020 0.0529 0.3811 0.114 Uiso 1 1 calc R U . . .
C20 C 0.8178(8) 0.3424(8) 0.3676(4) 0.072(4) Uani 1 1 d . . . . .
C21 C 0.8229(8) 0.2813(7) 0.3483(4) 0.076(4) Uani 1 1 d . . . . .
H21A H 0.7708 0.2444 0.3395 0.114 Uiso 1 1 calc R U . . .
H21B H 0.8605 0.3067 0.3308 0.114 Uiso 1 1 calc R U . . .
H21C H 0.8408 0.2525 0.3619 0.114 Uiso 1 1 calc R U . . .
C22 C 0.7402(7) 0.3389(7) 0.3698(3) 0.061(3) Uani 1 1 d . . . . .
C23 C 0.6705(6) 0.2632(6) 0.3712(3) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.6378(12) 0.1789(11) 0.4470(4) 0.104(4) Uiso 0.71(2) 1 d . . P A 1
H46A H 0.6944 0.2198 0.4468 0.125 Uiso 0.71(2) 1 calc R U P A 1
H46B H 0.6077 0.2072 0.4478 0.125 Uiso 0.71(2) 1 calc R U P A 1
C47 C 0.6232(15) 0.1363(15) 0.4770(6) 0.104(4) Uiso 0.71(2) 1 d . . P A 1
H47A H 0.6385 0.1735 0.4949 0.157 Uiso 0.71(2) 1 calc R U P A 1
H47B H 0.5669 0.0970 0.4787 0.157 Uiso 0.71(2) 1 calc R U P A 1
H47C H 0.6543 0.1096 0.4777 0.157 Uiso 0.71(2) 1 calc R U P A 1
C46' C 0.6378(12) 0.1789(11) 0.4470(4) 0.104(4) Uiso 0.29(2) 1 d . . P A 2
H46C H 0.6098 0.2093 0.4480 0.125 Uiso 0.29(2) 1 calc R U P A 2
H46D H 0.6158 0.1385 0.4641 0.125 Uiso 0.29(2) 1 calc R U P A 2
C47' C 0.725(4) 0.235(4) 0.4543(15) 0.104(4) Uiso 0.29(2) 1 d . . P A 2
H47D H 0.7303 0.2591 0.4754 0.157 Uiso 0.29(2) 1 calc R U P A 2
H47E H 0.7536 0.2057 0.4542 0.157 Uiso 0.29(2) 1 calc R U P A 2
H47F H 0.7476 0.2767 0.4380 0.157 Uiso 0.29(2) 1 calc R U P A 2
Al2 Al 0.3823(4) 0.8751(4) 0.31002(17) 0.0544(17) Uani 0.5 1 d . . P . .
O3 O 0.3165(8) 0.9166(8) 0.3171(4) 0.053(4) Uani 0.5 1 d . . P C .
O4 O 0.3211(8) 0.7999(8) 0.3409(4) 0.053(4) Uani 0.5 1 d . . P C .
N3 N 0.4675(8) 0.9847(11) 0.2993(4) 0.050(5) Uani 0.5 1 d . . P C .
N4 N 0.4770(10) 0.8800(11) 0.3312(4) 0.054(5) Uani 0.5 1 d . . P C .
C24 C 0.3132(11) 0.9726(12) 0.3020(5) 0.051(5) Uani 0.5 1 d . . P . .
C25 C 0.3803(15) 1.0318(13) 0.2855(6) 0.060(6) Uani 0.5 1 d . . P B .
C26 C 0.3756(16) 1.0920(16) 0.2688(6) 0.072(7) Uani 0.5 1 d . . P B -1
H26A H 0.4209 1.1301 0.2575 0.086 Uiso 0.5 1 calc R U P B -1
C27 C 0.3079(15) 1.0982(13) 0.2679(6) 0.067(6) Uani 0.5 1 d . . P . .
C28 C 0.2437(15) 1.0383(13) 0.2850(6) 0.058(6) Uani 0.5 1 d . . P B .
H28A H 0.1961 1.0402 0.2852 0.070 Uiso 0.5 1 d R U P . .
C29 C 0.2440(12) 0.9735(14) 0.3041(6) 0.066(7) Uani 0.5 1 d . . P B .
C30 C 0.1738(16) 0.9216(15) 0.3217(6) 0.067(6) Uani 0.5 1 d . U P . .
C31 C 0.1431(14) 0.8325(13) 0.3045(6) 0.062(6) Uani 0.5 1 d . . P C .
H31A H 0.1278 0.8338 0.2823 0.093 Uiso 0.5 1 calc R U P . .
H31B H 0.1861 0.8204 0.3049 0.093 Uiso 0.5 1 calc R U P . .
H31C H 0.0976 0.7917 0.3163 0.093 Uiso 0.5 1 calc R U P . .
C32 C 0.1952(15) 0.9183(14) 0.3531(5) 0.059(6) Uani 0.5 1 d . . P C .
H32A H 0.1479 0.8831 0.3655 0.089 Uiso 0.5 1 calc R U P . .
H32B H 0.2321 0.8982 0.3535 0.089 Uiso 0.5 1 calc R U P . .
H32C H 0.2205 0.9714 0.3625 0.089 Uiso 0.5 1 calc R U P . .
C33 C 0.1007(14) 0.9344(13) 0.3172(6) 0.065(6) Uani 0.5 1 d . . P C .
H33A H 0.0905 0.9359 0.2944 0.098 Uiso 0.5 1 calc R U P . .
H33B H 0.0540 0.8909 0.3273 0.098 Uiso 0.5 1 calc R U P . .
H33C H 0.1122 0.9845 0.3271 0.098 Uiso 0.5 1 calc R U P . .
C37 C 0.4603(15) 1.0380(14) 0.2883(6) 0.063(6) Uani 0.5 1 d . . P . .
H37A H 0.5059 1.0848 0.2812 0.076 Uiso 0.5 1 calc R U P C .
C38 C 0.5530(13) 0.9983(16) 0.3044(7) 0.069(7) Uani 0.5 1 d . . P . .
C39 C 0.6086(14) 1.0864(13) 0.3075(5) 0.065(7) Uani 0.5 1 d . . P C .
H39A H 0.6090 1.1124 0.2875 0.097 Uiso 0.5 1 calc R U P . .
H39B H 0.5907 1.1071 0.3249 0.097 Uiso 0.5 1 calc R U P . .
H39C H 0.6620 1.0965 0.3122 0.097 Uiso 0.5 1 calc R U P . .
C40 C 0.5690(17) 0.9632(16) 0.2722(7) 0.083(8) Uani 0.5 1 d . . P C .
H40A H 0.5709 0.9967 0.2500 0.124 Uiso 1 2 d R U P . .
H40B H 0.6196 0.9647 0.2738 0.124 Uiso 0.5 1 d R U P . .
H40C H 0.5269 0.9088 0.2684 0.124 Uiso 0.5 1 d R U P . .
C41 C 0.5473(14) 0.9545(14) 0.3315(6) 0.058(6) Uani 0.5 1 d . . P C .
H41A H 0.5481 0.9842 0.3508 0.070 Uiso 0.5 1 calc R U P . .
H41B H 0.5935 0.9466 0.3325 0.070 Uiso 0.5 1 calc R U P . .
C42 C 0.1813(13) 0.6572(13) 0.3465(6) 0.058(6) Uani 0.5 1 d . . P . .
C43 C 0.1692(13) 0.7154(15) 0.3670(6) 0.060(6) Uani 0.5 1 d . . P . .
H43A H 0.2198 0.7549 0.3762 0.090 Uiso 0.5 1 calc R U P . .
H43B H 0.1482 0.7419 0.3536 0.090 Uiso 0.5 1 calc R U P . .
H43C H 0.1317 0.6867 0.3842 0.090 Uiso 0.5 1 calc R U P . .
C44 C 0.2601(12) 0.6626(13) 0.3444(5) 0.050(5) Uani 0.5 1 d . . P C .
C45 C 0.3251(16) 0.7330(13) 0.3429(5) 0.063(7) Uani 0.5 1 d . . P . .
C48 C 0.3524(18) 0.8191(19) 0.2693(6) 0.085(8) Uiso 0.5 1 d . . P C -1
H48A H 0.3653 0.8588 0.2522 0.102 Uiso 0.5 1 calc R U P C -1
H48B H 0.3865 0.7958 0.2659 0.102 Uiso 0.5 1 calc R U P C -1
C49 C 0.272(2) 0.757(2) 0.2646(8) 0.126(13) Uiso 0.5 1 d . . P C -1
H49A H 0.2657 0.7349 0.2431 0.189 Uiso 0.5 1 calc R U P C -1
H49B H 0.2578 0.7158 0.2806 0.189 Uiso 0.5 1 calc R U P C -1
H49C H 0.2364 0.7792 0.2668 0.189 Uiso 0.5 1 calc R U P C -1
C34 C 0.2985(14) 1.1561(15) 0.2500 0.091(6) Uiso 1 2 d S . P B .
C35 C 0.275(3) 1.194(3) 0.2691(11) 0.151(10) Uiso 0.5 1 d . . P B -1
H35A H 0.3112 1.2511 0.2672 0.226 Uiso 0.5 1 calc R U P B -1
H35B H 0.2217 1.1818 0.2632 0.226 Uiso 0.5 1 calc R U P B -1
H35C H 0.2751 1.1778 0.2913 0.226 Uiso 0.5 1 calc R U P B -1
C36 C 0.371(3) 1.213(3) 0.2340(10) 0.151(10) Uiso 0.5 1 d . . P B -1
H36A H 0.3890 1.1851 0.2198 0.226 Uiso 0.5 1 calc R U P B -1
H36B H 0.3620 1.2499 0.2215 0.226 Uiso 0.5 1 calc R U P B -1
H36C H 0.4123 1.2425 0.2501 0.226 Uiso 0.5 1 calc R U P B -1
C50 C 0.244(3) 1.121(3) 0.2218(11) 0.151(10) Uiso 0.5 1 d . . P B -1
H50A H 0.2626 1.0928 0.2081 0.226 Uiso 0.5 1 calc R U P B -1
H50B H 0.1904 1.0832 0.2294 0.226 Uiso 0.5 1 calc R U P B -1
H50C H 0.2423 1.1626 0.2095 0.226 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Al Al 0.2130 0.2455 '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
O1 Al1 O2 85.8(4) . .
O1 Al1 C46' 111.4(7) . .
O2 Al1 C46' 106.7(7) . .
O1 Al1 C46 111.4(7) . .
O2 Al1 C46 106.7(7) . .
O1 Al1 N1 87.6(5) . .
O2 Al1 N1 149.8(6) . .
C46' Al1 N1 103.1(7) . .
C46 Al1 N1 103.1(7) . .
O1 Al1 N2 135.3(5) . .
O2 Al1 N2 84.6(4) . .
C46' Al1 N2 113.1(7) . .
C46 Al1 N2 113.1(7) . .
N1 Al1 N2 79.6(5) . .
C1 O1 Al1 129.5(10) . .
C23 O2 Al1 120.4(8) . .
C15 N1 C16 121.0(13) . .
C15 N1 Al1 124.0(11) . .
C16 N1 Al1 114.8(10) . .
C20 N2 C19 122.9(13) 3_665 .
C20 N2 Al1 123.9(9) 3_665 .
C19 N2 Al1 113.2(9) . .
O1 C1 C6 121.0(13) . .
O1 C1 C2 119.8(12) . .
C6 C1 C2 119.2(12) . .
C3 C2 C1 121.1(13) . .
C3 C2 C15 115.4(14) . .
C1 C2 C15 123.2(14) . .
C4 C3 C2 121.6(13) . .
C3 C4 C5 116.3(13) . .
C3 C4 C8 125.0(13) . .
C5 C4 C8 118.6(13) . .
C6 C5 C4 125.2(13) . .
C5 C6 C1 116.3(12) . .
C5 C6 C7 121.9(11) . .
C1 C6 C7 121.6(11) . .
C10 C7 C6 109.5(10) . .
C10 C7 C9 112.0(10) . .
C6 C7 C9 109.0(11) . .
C10 C7 C11 108.1(12) . .
C6 C7 C11 110.8(11) . .
C9 C7 C11 107.5(12) . .
C14 C8 C13 108.8(13) . .
C14 C8 C12 111.1(17) . .
C13 C8 C12 109.3(14) . .
C14 C8 C4 111.4(13) . .
C13 C8 C4 109.7(12) . .
C12 C8 C4 106.7(12) . .
N1 C15 C2 123.2(16) . .
C17 C16 C19 114.8(16) . .
C17 C16 N1 106.4(14) . .
C19 C16 N1 103.8(12) . .
C17 C16 C18 110.6(15) . .
C19 C16 C18 108.1(14) . .
N1 C16 C18 113.1(14) . .
N2 C19 C16 111.7(13) . .
N2 C20 C22 119.3(12) 2_655 .
N2 C20 C21 122.4(13) 2_655 .
C22 C20 C21 118.3(12) . .
C23 C22 C23 121.5(11) 2_655 .
C23 C22 C20 120.2(10) 2_655 .
C23 C22 C20 118.3(10) . .
O2 C23 C22 122.1(10) . 3_665
O2 C23 C22 119.6(10) . .
C22 C23 C22 118.2(11) 3_665 .
C47 C46 Al1 121.7(16) . .
C47' C46' Al1 116(3) . .
O3 Al2 O4 85.6(6) . .
O3 Al2 C48 107.8(11) . .
O4 Al2 C48 105.5(11) . .
O3 Al2 N3 87.4(7) . .
O4 Al2 N3 149.3(8) . .
C48 Al2 N3 105.1(11) . .
O3 Al2 N4 137.0(8) . .
O4 Al2 N4 86.8(7) . .
C48 Al2 N4 115.0(11) . .
N3 Al2 N4 78.1(8) . .
C24 O3 Al2 129.1(13) . .
C45 O4 Al2 118.7(14) . .
C37 N3 C38 119(2) . .
C37 N3 Al2 127.9(16) . .
C38 N3 Al2 113.3(16) . .
C42 N4 C41 119.0(18) 3_565 .
C42 N4 Al2 124.2(15) 3_565 .
C41 N4 Al2 116.7(15) . .
O3 C24 C29 117(2) . .
O3 C24 C25 121(2) . .
C29 C24 C25 123(2) . .
C26 C25 C24 120(2) . .
C26 C25 C37 118(2) . .
C24 C25 C37 122(2) . .
C27 C26 C25 123(2) . .
C26 C27 C28 114(2) . .
C26 C27 C34 126(2) . .
C28 C27 C34 120(2) . .
C26 C27 C27 91.5(16) . 4
C28 C27 C27 120.5(15) . 4
C34 C27 C27 58.8(11) . 4
C27 C28 C29 126(2) . .
C24 C29 C30 129(3) . .
C24 C29 C28 113(2) . .
C30 C29 C28 118(2) . .
C32 C30 C29 108(2) . .
C32 C30 C33 116(2) . .
C29 C30 C33 116(2) . .
C32 C30 C31 108.4(19) . .
C29 C30 C31 103.3(18) . .
C33 C30 C31 103(2) . .
N3 C37 C25 121(2) . .
C41 C38 C39 115(2) . .
C41 C38 N3 104.9(19) . .
C39 C38 N3 108(2) . .
C41 C38 C40 113(2) . .
C39 C38 C40 112(2) . .
N3 C38 C40 103.3(19) . .
C38 C40 C40 146.8(15) . 4
C38 C41 N4 111(2) . .
N4 C42 C44 118(2) 2_665 .
N4 C42 C43 121(2) 2_665 .
C44 C42 C43 121(2) . .
C45 C44 C45 119(2) . 2_665
C45 C44 C42 120(2) . .
C45 C44 C42 121.2(19) 2_665 .
C44 C45 O4 121(2) . .
C44 C45 C44 121(2) . 3_565
O4 C45 C44 118(2) . 3_565
C49 C48 Al2 119(2) . .
C35 C34 C27 166(3) . 4
C35 C34 C27 110(2) . .
C27 C34 C27 62(2) 4 .
C35 C34 C36 109(3) . .
C27 C34 C36 84(2) 4 .
C27 C34 C36 112(3) . .
C35 C34 C50 112(3) . .
C27 C34 C50 65(2) 4 .
C27 C34 C50 113(3) . .
C36 C34 C50 101(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.830(11) .
Al1 O2 1.866(10) .
Al1 C46' 1.971(18) .
Al1 C46 1.971(18) .
Al1 N1 2.037(13) .
Al1 N2 2.081(13) .
O1 C1 1.346(15) .
O2 C23 1.309(14) .
N1 C15 1.31(2) .
N1 C16 1.520(19) .
N2 C20 1.268(17) 3_665
N2 C19 1.459(18) .
C1 C6 1.392(18) .
C1 C2 1.41(2) .
C2 C3 1.381(19) .
C2 C15 1.45(2) .
C3 C4 1.34(2) .
C4 C5 1.420(19) .
C4 C8 1.577(18) .
C5 C6 1.374(16) .
C6 C7 1.523(17) .
C7 C10 1.506(18) .
C7 C9 1.571(17) .
C7 C11 1.574(19) .
C8 C14 1.52(2) .
C8 C13 1.52(2) .
C8 C12 1.57(2) .
C16 C17 1.46(3) .
C16 C19 1.52(2) .
C16 C18 1.53(2) .
C20 N2 1.268(17) 2_655
C20 C22 1.487(18) .
C20 C21 1.488(19) .
C22 C23 1.374(15) 2_655
C22 C23 1.427(16) .
C23 C22 1.374(15) 3_665
C46 C47 1.46(3) .
C46' C47' 1.53(6) .
Al2 O3 1.857(15) .
Al2 O4 1.873(15) .
Al2 C48 1.95(3) .
Al2 N3 2.00(2) .
Al2 N4 2.012(19) .
O3 C24 1.29(3) .
O4 C45 1.35(3) .
N3 C37 1.21(3) .
N3 C38 1.57(3) .
N4 C42 1.35(3) 3_565
N4 C41 1.42(3) .
C24 C29 1.37(3) .
C24 C25 1.42(3) .
C25 C26 1.41(3) .
C25 C37 1.51(4) .
C26 C27 1.39(4) .
C27 C28 1.41(3) .
C27 C34 1.45(3) .
C27 C27 1.50(5) 4
C28 C29 1.50(3) .
C29 C30 1.44(3) .
C30 C32 1.39(3) .
C30 C33 1.58(4) .
C30 C31 1.69(3) .
C38 C41 1.39(4) .
C38 C39 1.51(3) .
C38 C40 1.61(3) .
C40 C40 1.86(6) 4
C42 N4 1.35(3) 2_665
C42 C44 1.49(3) .
C42 C43 1.54(3) .
C44 C45 1.33(3) .
C44 C45 1.45(3) 2_665
C45 C44 1.45(3) 3_565
C48 C49 1.44(5) .
C34 C35 1.32(5) .
C34 C27 1.45(3) 4
C34 C36 1.46(5) .
C34 C50 1.51(5) .
