#------------------------------------------------------------------------------
#$Date: 2021-04-04 12:58:07 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518563.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_4518563
loop_
_publ_author_name
'Gesslbauer, Sami'
'Hutchinson, George'
'White, Andrew J. P.'
'Burés, Jordi'
'Romain, Charles'
_publ_section_title
;
 Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation
 and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening
 Polymerization
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4084
_journal_page_last               4093
_journal_paper_doi               10.1021/acscatal.0c05245
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C82 H118 Al2 N4 O6, 1.25(C H2 Cl2)'
_chemical_formula_sum            'C83.25 H120.5 Al2 Cl2.5 N4 O6'
_chemical_formula_weight         1415.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 112.532(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7009(5)
_cell_length_b                   19.8009(6)
_cell_length_c                   15.5738(6)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9570
_cell_measurement_theta_min      2.5820
_cell_volume                     4187.3(3)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15025
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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            Colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1529
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     1204
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1295P)²+6.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6052
_reflns_number_total             8327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05245_si_002.cif
_cod_data_source_block           rac-2
_cod_depositor_comments
'Adding full bibliography for 4518561--4518563.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C83.25 H120.50 Al2 Cl2.50 N4 O6'
_cod_database_code               4518563
_shelx_shelxl_version_number     2017/1
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Al1 Al 0.08419(6) 0.45354(4) 0.52679(6) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.12849(15) 0.47345(11) 0.43413(14) 0.0297(5) Uani 1 1 d D . . . .
C1 C 0.1856(3) 0.4273(2) 0.4220(2) 0.0288(13) Uani 0.607(5) 1 d DG U P A 1
C2 C 0.2554(3) 0.43988(18) 0.3839(3) 0.0332(12) Uani 0.607(5) 1 d DG U P A 1
C3 C 0.3168(3) 0.3883(2) 0.3780(3) 0.0538(15) Uani 0.607(5) 1 d DG U P A 1
H3A H 0.364467 0.396891 0.351990 0.065 Uiso 0.607(5) 1 calc R U P A 1
C4 C 0.3084(3) 0.3240(2) 0.4101(4) 0.0711(17) Uani 0.607(5) 1 d DG U P A 1
C5 C 0.2386(3) 0.3114(2) 0.4482(3) 0.0600(16) Uani 0.607(5) 1 d DG U P A 1
H5A H 0.232905 0.267440 0.470172 0.072 Uiso 0.607(5) 1 calc R U P A 1
C6 C 0.1772(3) 0.3630(3) 0.4541(2) 0.0318(14) Uani 0.607(5) 1 d DG U P A 1
C21 C 0.2684(4) 0.5094(3) 0.3476(3) 0.0377(12) Uani 0.607(5) 1 d D U P A 1
C22 C 0.2830(6) 0.5645(4) 0.4154(5) 0.0556(15) Uani 0.607(5) 1 d D U P A 1
H22A H 0.233801 0.560754 0.443375 0.083 Uiso 0.607(5) 1 calc R U P A 1
H22B H 0.349158 0.561157 0.464060 0.083 Uiso 0.607(5) 1 calc R U P A 1
H22C H 0.275691 0.608082 0.383665 0.083 Uiso 0.607(5) 1 calc R U P A 1
C23 C 0.1668(5) 0.5225(5) 0.2626(5) 0.0592(15) Uani 0.607(5) 1 d D U P A 1
H23A H 0.155368 0.486454 0.216436 0.089 Uiso 0.607(5) 1 calc R U P A 1
H23B H 0.112968 0.522929 0.285014 0.089 Uiso 0.607(5) 1 calc R U P A 1
H23C H 0.169493 0.566099 0.233924 0.089 Uiso 0.607(5) 1 calc R U P A 1
C24 C 0.3440(5) 0.5143(4) 0.3034(5) 0.0538(14) Uani 0.607(5) 1 d D U P A 1
H24A H 0.333643 0.477536 0.258594 0.081 Uiso 0.607(5) 1 calc R U P A 1
H24B H 0.336900 0.557804 0.271428 0.081 Uiso 0.607(5) 1 calc R U P A 1
H24C H 0.410367 0.510879 0.351823 0.081 Uiso 0.607(5) 1 calc R U P A 1
C25 C 0.3768(7) 0.2652(5) 0.4049(6) 0.106(2) Uani 0.607(5) 1 d D U P A 1
C26 C 0.4920(7) 0.2868(6) 0.4607(9) 0.115(2) Uani 0.607(5) 1 d D U P A 1
H26A H 0.501786 0.301375 0.523783 0.173 Uiso 0.607(5) 1 calc R U P A 1
H26B H 0.534617 0.247972 0.464038 0.173 Uiso 0.607(5) 1 calc R U P A 1
H26C H 0.508687 0.323926 0.427786 0.173 Uiso 0.607(5) 1 calc R U P A 1
C27 C 0.3582(10) 0.2438(7) 0.3141(7) 0.128(3) Uani 0.607(5) 1 d D U P A 1
H27A H 0.403277 0.206976 0.315558 0.191 Uiso 0.607(5) 1 calc R U P A 1
H27B H 0.290041 0.227814 0.285078 0.191 Uiso 0.607(5) 1 calc R U P A 1
H27C H 0.368135 0.281618 0.278064 0.191 Uiso 0.607(5) 1 calc R U P A 1
C28 C 0.3793(9) 0.2020(6) 0.4726(8) 0.107(2) Uani 0.607(5) 1 d D U P A 1
H28A H 0.392477 0.218797 0.535453 0.161 Uiso 0.607(5) 1 calc R U P A 1
H28B H 0.315623 0.178760 0.448681 0.161 Uiso 0.607(5) 1 calc R U P A 1
H28C H 0.431399 0.170456 0.474499 0.161 Uiso 0.607(5) 1 calc R U P A 1
C1' C 0.1977(5) 0.4206(5) 0.4351(4) 0.037(2) Uiso 0.393(5) 1 d DG U P A 2
C2' C 0.2764(6) 0.4322(3) 0.4085(4) 0.054(2) Uiso 0.393(5) 1 d DG U P A 2
C3' C 0.3433(5) 0.3807(4) 0.4156(5) 0.056(2) Uiso 0.393(5) 1 d DG U P A 2
H3'A H 0.397117 0.388631 0.397429 0.068 Uiso 0.393(5) 1 calc R U P A 2
C4' C 0.3314(6) 0.3177(4) 0.4493(5) 0.069(3) Uiso 0.393(5) 1 d DG U P A 2
C5' C 0.2526(6) 0.3062(4) 0.4759(4) 0.063(3) Uiso 0.393(5) 1 d DG U P A 2
H5'A H 0.244492 0.263112 0.498908 0.075 Uiso 0.393(5) 1 calc R U P A 2
C6' C 0.1858(5) 0.3576(5) 0.4688(3) 0.047(3) Uiso 0.393(5) 1 d DG U P A 2
C21' C 0.2947(8) 0.4998(6) 0.3727(5) 0.066(2) Uiso 0.393(5) 1 d D U P A 2
C22' C 0.3278(9) 0.5508(6) 0.4448(8) 0.060(2) Uiso 0.393(5) 1 d D U P A 2
H22D H 0.338563 0.593431 0.418160 0.089 Uiso 0.393(5) 1 calc R U P A 2
H22E H 0.277695 0.557281 0.471178 0.089 Uiso 0.393(5) 1 calc R U P A 2
H22F H 0.389592 0.536133 0.493825 0.089 Uiso 0.393(5) 1 calc R U P A 2
C23' C 0.1989(9) 0.5294(8) 0.2947(9) 0.070(2) Uiso 0.393(5) 1 d D U P A 2
H23D H 0.173009 0.496813 0.243745 0.106 Uiso 0.393(5) 1 calc R U P A 2
H23E H 0.149149 0.538074 0.320989 0.106 Uiso 0.393(5) 1 calc R U P A 2
H23F H 0.215039 0.571709 0.271134 0.106 Uiso 0.393(5) 1 calc R U P A 2
C24' C 0.3668(9) 0.4917(7) 0.3220(9) 0.060(2) Uiso 0.393(5) 1 d D U P A 2
H24D H 0.341941 0.456839 0.273884 0.090 Uiso 0.393(5) 1 calc R U P A 2
H24E H 0.372156 0.534685 0.293130 0.090 Uiso 0.393(5) 1 calc R U P A 2
H24F H 0.431849 0.478383 0.366936 0.090 Uiso 0.393(5) 1 calc R U P A 2
C25' C 0.4065(9) 0.2613(7) 0.4547(7) 0.101(2) Uiso 0.393(5) 1 d D U P A 2
C26' C 0.4675(12) 0.2515(10) 0.5513(9) 0.121(3) Uiso 0.393(5) 1 d D U P A 2
H26D H 0.425768 0.243387 0.586483 0.182 Uiso 0.393(5) 1 calc R U P A 2
H26E H 0.510733 0.212522 0.557791 0.182 Uiso 0.393(5) 1 calc R U P A 2
H26F H 0.507609 0.291957 0.575415 0.182 Uiso 0.393(5) 1 calc R U P A 2
C27' C 0.4569(13) 0.2747(9) 0.3870(11) 0.108(3) Uiso 0.393(5) 1 d D U P A 2
H27D H 0.406835 0.280353 0.324134 0.162 Uiso 0.393(5) 1 calc R U P A 2
H27E H 0.496472 0.315971 0.405552 0.162 Uiso 0.393(5) 1 calc R U P A 2
H27F H 0.499596 0.236536 0.387928 0.162 Uiso 0.393(5) 1 calc R U P A 2
C28' C 0.3418(12) 0.1949(8) 0.4113(12) 0.107(3) Uiso 0.393(5) 1 d D U P A 2
H28D H 0.300986 0.202814 0.345623 0.160 Uiso 0.393(5) 1 calc R U P A 2
H28E H 0.385700 0.156468 0.416658 0.160 Uiso 0.393(5) 1 calc R U P A 2
H28F H 0.299305 0.184919 0.445211 0.160 Uiso 0.393(5) 1 calc R U P A 2
N7 N 0.10078(16) 0.35477(13) 0.49226(15) 0.0279(6) Uani 1 1 d D . . . .
H7 H 0.0492(4) 0.3426(6) 0.4407(4) 0.025(8) Uiso 1 1 d D . . . .
C8 C 0.1042(2) 0.30716(15) 0.5665(2) 0.0298(7) Uani 1 1 d . . . . .
H8A H 0.170675 0.309477 0.617975 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0814(3) 0.23345(17) 0.5347(3) 0.0439(9) Uani 1 1 d . . . . .
H9A H 0.018198 0.231503 0.480172 0.053 Uiso 1 1 calc R U . . .
H9B H 0.133701 0.216025 0.515271 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0747(3) 0.18872(19) 0.6120(3) 0.0559(11) Uani 1 1 d . . . . .
H10A H 0.057985 0.141990 0.588696 0.067 Uiso 1 1 calc R U . . .
H10B H 0.139354 0.187732 0.664763 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0034(3) 0.2152(2) 0.6453(3) 0.0577(12) Uani 1 1 d . . . . .
H11A H -0.068846 0.212839 0.593790 0.069 Uiso 1 1 calc R U . . .
H11B H -0.005043 0.186610 0.696753 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0184(3) 0.28781(19) 0.6784(2) 0.0419(9) Uani 1 1 d . . . . .
H12A H 0.080743 0.289564 0.733851 0.050 Uiso 1 1 calc R U . . .
H12B H -0.035020 0.304887 0.696577 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0268(2) 0.33253(16) 0.6023(2) 0.0288(7) Uani 1 1 d . . . . .
H13A H -0.038070 0.329722 0.548668 0.035 Uiso 1 1 calc R U . . .
N14 N 0.04384(14) 0.40596(12) 0.62740(16) 0.0235(5) Uani 1 1 d D . . . .
H14 H -0.0122(2) 0.4240(4) 0.6278(6) 0.019(8) Uiso 1 1 d D . . . .
C15 C 0.1254(2) 0.41951(15) 0.7154(2) 0.0242(6) Uani 1 1 d . . . . .
C16 C 0.1166(2) 0.42127(16) 0.8014(2) 0.0284(7) Uani 1 1 d . . . . .
H16A H 0.055471 0.410732 0.805629 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1974(2) 0.43842(16) 0.8808(2) 0.0298(7) Uani 1 1 d . . . . .
C18 C 0.2872(2) 0.44960(16) 0.8703(2) 0.0300(7) Uani 1 1 d . . . . .
H18A H 0.344012 0.458161 0.924811 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2982(2) 0.44892(15) 0.7855(2) 0.0270(6) Uani 1 1 d D . . . .
C20 C 0.2123(2) 0.43784(14) 0.7052(2) 0.0231(6) Uani 1 1 d . . . . .
O20 O 0.20816(14) 0.44743(10) 0.61868(14) 0.0241(5) Uani 1 1 d . . . . .
C29 C 0.1914(3) 0.44785(19) 0.9768(2) 0.0386(8) Uani 1 1 d . . . . .
C30 C 0.2691(4) 0.4044(2) 1.0495(3) 0.0591(12) Uani 1 1 d . . . . .
H30A H 0.334592 0.416466 1.051553 0.089 Uiso 1 1 calc R U . . .
H30B H 0.266460 0.412263 1.110585 0.089 Uiso 1 1 calc R U . . .
H30C H 0.256160 0.356623 1.032872 0.089 Uiso 1 1 calc R U . . .
C31 C 0.0907(3) 0.4284(3) 0.9747(3) 0.0665(14) Uani 1 1 d . . . . .
H31A H 0.040043 0.455853 0.928298 0.100 Uiso 1 1 calc R U . . .
H31B H 0.078340 0.380488 0.958357 0.100 Uiso 1 1 calc R U . . .
H31C H 0.088640 0.436128 1.036070 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2121(4) 0.5222(2) 1.0051(3) 0.0585(11) Uani 1 1 d . . . . .
H32A H 0.277117 0.534693 1.006441 0.088 Uiso 1 1 calc R U . . .
H32B H 0.161694 0.550622 0.960078 0.088 Uiso 1 1 calc R U . . .
H32C H 0.210742 0.528697 1.067000 0.088 Uiso 1 1 calc R U . . .
C33 C 0.3967(3) 0.4636(5) 0.7762(4) 0.0309(12) Uani 0.92(4) 1 d D U P B 1
C34 C 0.4820(4) 0.4690(8) 0.8722(3) 0.054(2) Uani 0.92(4) 1 d D U P B 1
H34A H 0.467849 0.505135 0.908318 0.081 Uiso 0.92(4) 1 calc R U P B 1
H34B H 0.489091 0.426074 0.905430 0.081 Uiso 0.92(4) 1 calc R U P B 1
H34C H 0.543367 0.479300 0.863905 0.081 Uiso 0.92(4) 1 calc R U P B 1
C35 C 0.3904(6) 0.5313(4) 0.7255(6) 0.0391(12) Uani 0.92(4) 1 d D U P B 1
H35A H 0.374601 0.567524 0.760301 0.059 Uiso 0.92(4) 1 calc R U P B 1
H35B H 0.453827 0.540810 0.720885 0.059 Uiso 0.92(4) 1 calc R U P B 1
H35C H 0.338863 0.528521 0.662939 0.059 Uiso 0.92(4) 1 calc R U P B 1
C36 C 0.4214(6) 0.4070(4) 0.7221(6) 0.0462(14) Uani 0.92(4) 1 d D U P B 1
H36A H 0.484258 0.416885 0.716620 0.069 Uiso 0.92(4) 1 calc R U P B 1
H36B H 0.426491 0.364156 0.755120 0.069 Uiso 0.92(4) 1 calc R U P B 1
H36C H 0.369272 0.403694 0.659970 0.069 Uiso 0.92(4) 1 calc R U P B 1
C33' C 0.402(2) 0.451(3) 0.783(5) 0.033(10) Uiso 0.08(4) 1 d D U P B 2
C34' C 0.488(5) 0.441(5) 0.877(4) 0.044(10) Uiso 0.08(4) 1 d D U P B 2
H34D H 0.483351 0.396602 0.902318 0.066 Uiso 0.08(4) 1 calc R U P B 2
H34E H 0.550671 0.444358 0.868125 0.066 Uiso 0.08(4) 1 calc R U P B 2
H34F H 0.485758 0.476291 0.920193 0.066 Uiso 0.08(4) 1 calc R U P B 2
C35' C 0.411(7) 0.521(4) 0.745(6) 0.033(10) Uiso 0.08(4) 1 d D U P B 2
H35D H 0.405471 0.555656 0.786630 0.049 Uiso 0.08(4) 1 calc R U P B 2
H35E H 0.475756 0.524542 0.739673 0.049 Uiso 0.08(4) 1 calc R U P B 2
H35F H 0.359139 0.526662 0.682874 0.049 Uiso 0.08(4) 1 calc R U P B 2
C36' C 0.411(9) 0.397(4) 0.715(5) 0.046(10) Uiso 0.08(4) 1 d D U P B 2
H36D H 0.405535 0.351839 0.738487 0.069 Uiso 0.08(4) 1 calc R U P B 2
H36E H 0.359181 0.403451 0.653752 0.069 Uiso 0.08(4) 1 calc R U P B 2
H36F H 0.475799 0.401332 0.710551 0.069 Uiso 0.08(4) 1 calc R U P B 2
O40 O 0.05087(14) 0.53999(10) 0.55463(13) 0.0216(4) Uani 1 1 d D . . . .
C41 C 0.0977(5) 0.5762(3) 0.6407(4) 0.0260(13) Uani 0.712(8) 1 d D U P C 1
H41A H 0.146939 0.546256 0.685884 0.031 Uiso 0.712(8) 1 calc R U P C 1
H41B H 0.047406 0.587372 0.666314 0.031 Uiso 0.712(8) 1 calc R U P C 1
C42 C 0.1479(3) 0.64025(14) 0.6311(3) 0.0309(12) Uani 0.712(8) 1 d DG U P C 1
C43 C 0.1407(3) 0.69970(17) 0.6756(3) 0.0443(13) Uani 0.712(8) 1 d G U P C 1
H43A H 0.101218 0.701131 0.711618 0.053 Uiso 0.712(8) 1 calc R U P C 1
C44 C 0.1912(3) 0.75705(14) 0.6673(3) 0.0555(19) Uani 0.712(8) 1 d G U P C 1
H44A H 0.186291 0.797682 0.697621 0.067 Uiso 0.712(8) 1 calc R U P C 1
C45 C 0.2490(3) 0.75495(16) 0.6145(4) 0.0606(19) Uani 0.712(8) 1 d G U P C 1
H45A H 0.283534 0.794153 0.608832 0.073 Uiso 0.712(8) 1 calc R U P C 1
C46 C 0.2562(3) 0.6955(2) 0.5701(3) 0.0542(16) Uani 0.712(8) 1 d G U P C 1
H46A H 0.295706 0.694072 0.534041 0.065 Uiso 0.712(8) 1 calc R U P C 1
C47 C 0.2057(3) 0.63815(15) 0.5784(3) 0.0416(12) Uani 0.712(8) 1 d G U P C 1
H47A H 0.210634 0.597520 0.548038 0.050 Uiso 0.712(8) 1 calc R U P C 1
C41' C 0.0782(15) 0.5714(9) 0.6441(11) 0.023(3) Uiso 0.288(8) 1 d D U P C 2
H41C H 0.120107 0.540092 0.692740 0.028 Uiso 0.288(8) 1 calc R U P C 2
H41D H 0.018214 0.580872 0.656468 0.028 Uiso 0.288(8) 1 calc R U P C 2
C42' C 0.1333(8) 0.6363(4) 0.6487(8) 0.027(2) Uiso 0.288(8) 1 d DG U P C 2
C43' C 0.1192(7) 0.6873(5) 0.7037(7) 0.040(2) Uiso 0.288(8) 1 d G U P C 2
H43B H 0.079724 0.679216 0.738712 0.048 Uiso 0.288(8) 1 calc R U P C 2
C44' C 0.1630(8) 0.7500(4) 0.7075(8) 0.047(3) Uiso 0.288(8) 1 d G U P C 2
H44B H 0.153355 0.784874 0.745148 0.056 Uiso 0.288(8) 1 calc R U P C 2
C45' C 0.2208(8) 0.7618(4) 0.6563(9) 0.041(2) Uiso 0.288(8) 1 d G U P C 2
H45B H 0.250677 0.804711 0.658946 0.049 Uiso 0.288(8) 1 calc R U P C 2
C46' C 0.2349(8) 0.7108(5) 0.6013(8) 0.044(2) Uiso 0.288(8) 1 d G U P C 2
H46B H 0.274370 0.718891 0.566309 0.053 Uiso 0.288(8) 1 calc R U P C 2
C47' C 0.1911(9) 0.6481(4) 0.5975(7) 0.035(2) Uiso 0.288(8) 1 d G U P C 2
H47B H 0.200739 0.613232 0.559872 0.042 Uiso 0.288(8) 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'
Al Al 0.0645 0.0514 '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'
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'
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
O1 Al1 O20 94.67(10) . . ?
O1 Al1 O40 100.84(10) . . ?
O20 Al1 O40 98.56(9) . . ?
O1 Al1 O40 93.18(9) . 3_566 ?
O20 Al1 O40 171.95(10) . 3_566 ?
O40 Al1 O40 78.17(9) . 3_566 ?
O1 Al1 N7 83.46(10) . . ?
O20 Al1 N7 87.69(9) . . ?
O40 Al1 N7 172.04(10) . . ?
O40 Al1 N7 95.00(9) 3_566 . ?
O1 Al1 N14 165.50(11) . . ?
O20 Al1 N14 82.47(9) . . ?
O40 Al1 N14 93.64(9) . . ?
O40 Al1 N14 90.37(9) 3_566 . ?
N7 Al1 N14 82.23(10) . . ?
O1 Al1 Al1 98.98(8) . 3_566 ?
O20 Al1 Al1 137.56(8) . 3_566 ?
O40 Al1 Al1 39.46(6) . 3_566 ?
O40 Al1 Al1 38.71(6) 3_566 3_566 ?
N7 Al1 Al1 133.57(8) . 3_566 ?
N14 Al1 Al1 92.56(7) . 3_566 ?
C1 O1 Al1 113.9(2) . . ?
C1' O1 Al1 107.1(4) . . ?
O1 C1 C2 123.9(3) . . ?
O1 C1 C6 116.1(3) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C21 122.5(3) . . ?
C3 C2 C21 117.5(3) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C25 121.1(5) . . ?
C5 C4 C25 118.9(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 N7 124.2(3) . . ?
C1 C6 N7 115.8(3) . . ?
C22 C21 C24 110.2(5) . . ?
C22 C21 C2 113.9(4) . . ?
C24 C21 C2 116.4(5) . . ?
C22 C21 C23 107.9(6) . . ?
C24 C21 C23 103.3(4) . . ?
C2 C21 C23 104.1(4) . . ?
C27 C25 C4 113.5(8) . . ?
C27 C25 C28 111.7(9) . . ?
C4 C25 C28 113.3(7) . . ?
C27 C25 C26 112.2(9) . . ?
C4 C25 C26 109.5(7) . . ?
C28 C25 C26 95.4(7) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' O1 122.5(7) . . ?
C6' C1' O1 117.4(7) . . ?
C3' C2' C1' 120.0 . . ?
C3' C2' C21' 117.2(7) . . ?
C1' C2' C21' 122.8(7) . . ?
C2' C3' C4' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' C25' 118.5(7) . . ?
C5' C4' C25' 121.5(7) . . ?
C4' C5' C6' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' N7 127.7(7) . . ?
C1' C6' N7 112.3(7) . . ?
C22' C21' C2' 112.6(7) . . ?
C22' C21' C24' 111.9(9) . . ?
C2' C21' C24' 110.4(9) . . ?
C22' C21' C23' 105.8(9) . . ?
C2' C21' C23' 112.4(9) . . ?
C24' C21' C23' 103.3(8) . . ?
C26' C25' C27' 118.2(11) . . ?
C26' C25' C4' 107.4(10) . . ?
C27' C25' C4' 111.1(11) . . ?
C26' C25' C28' 111.1(11) . . ?
C27' C25' C28' 102.6(9) . . ?
C4' C25' C28' 105.8(10) . . ?
C6' N7 C8 117.0(4) . . ?
C6 N7 C8 125.9(3) . . ?
C6' N7 Al1 103.4(4) . . ?
C6 N7 Al1 100.7(2) . . ?
C8 N7 Al1 111.84(18) . . ?
N7 C8 C13 105.6(2) . . ?
N7 C8 C9 114.6(3) . . ?
C13 C8 C9 109.2(3) . . ?
C10 C9 C8 111.6(3) . . ?
C11 C10 C9 110.7(3) . . ?
C12 C11 C10 110.8(3) . . ?
C11 C12 C13 110.8(3) . . ?
N14 C13 C12 114.6(3) . . ?
N14 C13 C8 109.9(2) . . ?
C12 C13 C8 112.7(3) . . ?
C15 N14 C13 114.7(2) . . ?
C15 N14 Al1 104.64(16) . . ?
C13 N14 Al1 107.87(18) . . ?
C20 C15 C16 121.9(3) . . ?
C20 C15 N14 113.6(2) . . ?
C16 C15 N14 124.1(3) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 C18 117.1(3) . . ?
C16 C17 C29 123.1(3) . . ?
C18 C17 C29 119.8(3) . . ?
C19 C18 C17 124.3(3) . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 C33 123.0(3) . . ?
C20 C19 C33 120.1(3) . . ?
C18 C19 C33' 120(2) . . ?
C20 C19 C33' 122(2) . . ?
O20 C20 C15 117.4(3) . . ?
O20 C20 C19 123.3(3) . . ?
C15 C20 C19 119.2(3) . . ?
C20 O20 Al1 116.22(18) . . ?
C31 C29 C30 108.6(4) . . ?
C31 C29 C32 109.5(4) . . ?
C30 C29 C32 108.5(3) . . ?
C31 C29 C17 111.5(3) . . ?
C30 C29 C17 110.2(3) . . ?
C32 C29 C17 108.5(3) . . ?
C36 C33 C19 110.1(5) . . ?
C36 C33 C35 109.6(3) . . ?
C19 C33 C35 109.9(4) . . ?
C36 C33 C34 108.0(4) . . ?
C19 C33 C34 111.5(4) . . ?
C35 C33 C34 107.7(4) . . ?
C35' C33' C36' 108.3(16) . . ?
C35' C33' C34' 108.3(16) . . ?
C36' C33' C34' 107.9(16) . . ?
C35' C33' C19 106(5) . . ?
C36' C33' C19 111(6) . . ?
C34' C33' C19 116(5) . . ?
C41' O40 Al1 128.2(9) . . ?
C41 O40 Al1 126.5(3) . . ?
C41 O40 Al1 126.1(3) . 3_566 ?
Al1 O40 Al1 101.83(9) . 3_566 ?
O40 C41 C42 113.9(4) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 122.1(3) . . ?
C47 C42 C41 117.9(3) . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C42 120.0 . . ?
O40 C41' C42' 111.2(11) . . ?
C43' C42' C47' 120.0 . . ?
C43' C42' C41' 116.4(9) . . ?
C47' C42' C41' 123.5(9) . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C46' C47' C42' 120.0 . . ?
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
Al1 O1 1.839(2) . ?
Al1 O20 1.840(2) . ?
Al1 O40 1.876(2) . ?
Al1 O40 1.907(2) 3_566 ?
Al1 N7 2.067(3) . ?
Al1 N14 2.099(2) . ?
Al1 Al1 2.9369(17) 3_566 ?
O1 C1 1.304(4) . ?
O1 C1' 1.455(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C21 1.527(6) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C25 1.561(10) . ?
C5 C6 1.3900 . ?
C6 N7 1.468(4) . ?
C21 C22 1.476(8) . ?
C21 C24 1.518(7) . ?
C21 C23 1.592(8) . ?
C25 C27 1.399(11) . ?
C25 C28 1.627(11) . ?
C25 C26 1.637(11) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C2' C21' 1.514(12) . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' C25' 1.551(13) . ?
C5' C6' 1.3900 . ?
C6' N7 1.431(7) . ?
C21' C22' 1.449(10) . ?
C21' C24' 1.554(12) . ?
C21' C23' 1.578(11) . ?
C25' C26' 1.439(12) . ?
C25' C27' 1.526(13) . ?
C25' C28' 1.612(13) . ?
N7 C8 1.478(4) . ?
C8 C13 1.530(5) . ?
C8 C9 1.537(5) . ?
C9 C10 1.529(5) . ?
C10 C11 1.522(7) . ?
C11 C12 1.519(6) . ?
C12 C13 1.523(4) . ?
C13 N14 1.502(4) . ?
N14 C15 1.459(4) . ?
C15 C20 1.394(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.408(5) . ?
C17 C29 1.542(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.413(4) . ?
C19 C33 1.537(5) . ?
C19 C33' 1.541(19) . ?
C20 O20 1.340(3) . ?
C29 C31 1.518(6) . ?
C29 C30 1.529(5) . ?
C29 C32 1.533(6) . ?
C33 C36 1.527(6) . ?
C33 C35 1.540(6) . ?
C33 C34 1.544(5) . ?
C33' C35' 1.537(16) . ?
C33' C36' 1.539(16) . ?
C33' C34' 1.541(16) . ?
O40 C41' 1.435(14) . ?
O40 C41 1.441(5) . ?
C41 C42 1.504(6) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C41' C42' 1.506(14) . ?
C42' C43' 1.3900 . ?
C42' C47' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?
C46' C47' 1.3900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N14 H14 O1 0.9000(1) 2.591(7) 3.343(3) 141.6(8) 3_566 yes
