# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albian4phnco
_database_code_depnum_ccdc_archive 'CCDC 2364136'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H70 Al N6 O4'
_chemical_formula_weight         1098.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.68620(10)
_cell_length_b                   24.2190(3)
_cell_length_c                   24.0009(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2880(10)
_cell_angle_gamma                90
_cell_volume                     6091.49(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29182
_cell_measurement_theta_min      1.9820
_cell_measurement_theta_max      29.2500

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.907
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            101640
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12447
_reflns_number_gt                9559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+2.9202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12447
_refine_ls_number_parameters     774
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.58065(4) 0.58700(2) 0.75388(2) 0.01974(10) Uani 1 1 d . . . . .
N1 N 0.60444(12) 0.58115(5) 0.83777(5) 0.0212(3) Uani 1 1 d D . . . .
N2 N 0.54223(12) 0.66564(5) 0.76809(5) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.61353(13) 0.59040(6) 0.58702(5) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.77296(12) 0.58155(6) 0.66591(5) 0.0259(3) Uani 1 1 d . . . . .
N5 N 0.58780(13) 0.42697(5) 0.70190(6) 0.0288(3) Uani 1 1 d D . . . .
N6 N 0.41795(12) 0.48687(5) 0.68978(5) 0.0236(3) Uani 1 1 d . . . . .
O1 O 0.56651(10) 0.60099(4) 0.67678(4) 0.0238(2) Uani 1 1 d . . . . .
O2 O 0.76250(10) 0.59677(4) 0.75995(4) 0.0256(2) Uani 1 1 d . . . . .
O3 O 0.61033(10) 0.51218(4) 0.74686(4) 0.0260(2) Uani 1 1 d . . . . .
O4 O 0.40109(10) 0.56908(4) 0.73652(4) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.58699(15) 0.62957(6) 0.86119(6) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.55269(14) 0.67522(6) 0.82341(6) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.53641(15) 0.72435(6) 0.85702(6) 0.0224(3) Uani 1 1 d . . . . .
C4 C 0.56068(16) 0.70599(7) 0.91440(6) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.59224(16) 0.64889(7) 0.91955(6) 0.0272(3) Uani 1 1 d . . . . .
C6 C 0.61807(19) 0.62588(7) 0.97311(7) 0.0369(4) Uani 1 1 d . . . . .
H6A H 0.640198 0.587980 0.978314 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6108(2) 0.66018(8) 1.02019(7) 0.0455(5) Uani 1 1 d . . . . .
H7A H 0.628053 0.644390 1.057137 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5800(2) 0.71500(8) 1.01484(7) 0.0443(5) Uani 1 1 d . . . . .
H8A H 0.575859 0.736236 1.047712 0.053 Uiso 1 1 calc R U . . .
C9 C 0.55413(18) 0.74037(7) 0.96043(7) 0.0338(4) Uani 1 1 d . . . . .
C10 C 0.52374(19) 0.79653(7) 0.94767(7) 0.0363(4) Uani 1 1 d . . . . .
H10A H 0.518207 0.821661 0.977483 0.044 Uiso 1 1 calc R U . . .
C11 C 0.50227(17) 0.81481(7) 0.89244(7) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.483168 0.852724 0.884989 0.037 Uiso 1 1 calc R U . . .
C12 C 0.50759(15) 0.77912(6) 0.84621(7) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.491524 0.792794 0.808379 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6333(12) 0.5367(4) 0.8785(5) 0.0201(9) Uani 0.347(12) 1 d DG U P A 1
C14 C 0.5394(9) 0.4991(6) 0.8857(6) 0.0271(8) Uani 0.347(12) 1 d DG U P A 1
C15 C 0.5727(11) 0.4509(5) 0.9165(7) 0.0358(9) Uani 0.347(12) 1 d G U P A 1
H15A H 0.508464 0.425278 0.921419 0.043 Uiso 0.347(12) 1 calc R U P A 1
C16 C 0.6998(12) 0.4403(4) 0.9401(7) 0.0373(11) Uani 0.347(12) 1 d G U P A 1
H16A H 0.722507 0.407369 0.961160 0.045 Uiso 0.347(12) 1 calc R U P A 1
C17 C 0.7937(8) 0.4779(5) 0.9329(7) 0.0342(9) Uani 0.347(12) 1 d G U P A 1
H17A H 0.880611 0.470585 0.949040 0.041 Uiso 0.347(12) 1 calc R U P A 1
C18 C 0.7605(11) 0.5260(4) 0.9021(6) 0.0266(10) Uani 0.347(12) 1 d DG U P A 1
C19 C 0.3989(9) 0.5069(8) 0.8584(8) 0.0361(8) Uani 0.347(12) 1 d D U P A 1
H19A H 0.382155 0.538578 0.831238 0.043 Uiso 0.347(12) 1 calc R U P A 1
C20 C 0.357(2) 0.4503(8) 0.8315(9) 0.0536(14) Uani 0.347(12) 1 d D U P A 1
H20A H 0.413559 0.439857 0.805564 0.080 Uiso 0.347(12) 1 calc R U P A 1
H20B H 0.269185 0.452683 0.810438 0.080 Uiso 0.347(12) 1 calc R U P A 1
H20C H 0.362856 0.422478 0.861546 0.080 Uiso 0.347(12) 1 calc R U P A 1
C21 C 0.347(2) 0.5151(8) 0.9133(8) 0.0560(14) Uani 0.347(12) 1 d D U P A 1
H21A H 0.393460 0.545001 0.935734 0.084 Uiso 0.347(12) 1 calc R U P A 1
H21B H 0.357269 0.480871 0.935513 0.084 Uiso 0.347(12) 1 calc R U P A 1
H21C H 0.255798 0.524595 0.903510 0.084 Uiso 0.347(12) 1 calc R U P A 1
C22 C 0.8636(10) 0.5683(5) 0.8959(4) 0.0312(10) Uani 0.347(12) 1 d D U P A 1
H22A H 0.820228 0.599387 0.872205 0.037 Uiso 0.347(12) 1 calc R U P A 1
C23 C 0.9667(13) 0.5457(6) 0.8656(5) 0.0466(11) Uani 0.347(12) 1 d D U P A 1
H23A H 0.926230 0.529645 0.829081 0.070 Uiso 0.347(12) 1 calc R U P A 1
H23B H 1.016304 0.517299 0.889314 0.070 Uiso 0.347(12) 1 calc R U P A 1
H23C H 1.023494 0.575852 0.859199 0.070 Uiso 0.347(12) 1 calc R U P A 1
C24 C 0.9258(11) 0.5927(5) 0.9537(4) 0.0528(12) Uani 0.347(12) 1 d D U P A 1
H24A H 0.859716 0.608449 0.972080 0.079 Uiso 0.347(12) 1 calc R U P A 1
H24B H 0.986253 0.621666 0.948243 0.079 Uiso 0.347(12) 1 calc R U P A 1
H24C H 0.971231 0.563476 0.977837 0.079 Uiso 0.347(12) 1 calc R U P A 1
C13' C 0.6491(6) 0.5334(2) 0.8721(3) 0.0201(9) Uani 0.653(12) 1 d DG U P A 2
C14' C 0.5605(5) 0.4960(3) 0.8850(3) 0.0271(8) Uani 0.653(12) 1 d DG U P A 2
C15' C 0.6010(6) 0.4512(3) 0.9202(3) 0.0358(9) Uani 0.653(12) 1 d G U P A 2
H15B H 0.540372 0.425617 0.929021 0.043 Uiso 0.653(12) 1 calc R U P A 2
C16' C 0.7301(6) 0.4439(2) 0.9424(3) 0.0373(11) Uani 0.653(12) 1 d G U P A 2
H16B H 0.757782 0.413265 0.966376 0.045 Uiso 0.653(12) 1 calc R U P A 2
C17' C 0.8188(5) 0.4813(3) 0.9294(3) 0.0342(9) Uani 0.653(12) 1 d G U P A 2
H17B H 0.907043 0.476296 0.944559 0.041 Uiso 0.653(12) 1 calc R U P A 2
C18' C 0.7783(6) 0.5261(2) 0.8942(3) 0.0266(10) Uani 0.653(12) 1 d DG U P A 2
C19' C 0.4170(5) 0.5062(4) 0.8665(4) 0.0361(8) Uani 0.653(12) 1 d D U P A 2
H19B H 0.410311 0.536911 0.838222 0.043 Uiso 0.653(12) 1 calc R U P A 2
C20' C 0.3379(9) 0.4587(4) 0.8340(5) 0.0536(14) Uani 0.653(12) 1 d D U P A 2
H20D H 0.381133 0.444819 0.804393 0.080 Uiso 0.653(12) 1 calc R U P A 2
H20E H 0.253003 0.472367 0.816536 0.080 Uiso 0.653(12) 1 calc R U P A 2
H20F H 0.329566 0.428773 0.860536 0.080 Uiso 0.653(12) 1 calc R U P A 2
C21' C 0.3469(12) 0.5281(3) 0.9126(4) 0.0560(14) Uani 0.653(12) 1 d D U P A 2
H21D H 0.385008 0.563247 0.927458 0.084 Uiso 0.653(12) 1 calc R U P A 2
H21E H 0.354742 0.501203 0.943573 0.084 Uiso 0.653(12) 1 calc R U P A 2
H21F H 0.256502 0.533766 0.895943 0.084 Uiso 0.653(12) 1 calc R U P A 2
C22' C 0.8839(5) 0.5656(3) 0.8843(2) 0.0312(10) Uani 0.653(12) 1 d D U P A 2
H22B H 0.842853 0.597732 0.861666 0.037 Uiso 0.653(12) 1 calc R U P A 2
C23' C 0.9703(6) 0.5363(3) 0.8495(3) 0.0466(11) Uani 0.653(12) 1 d D U P A 2
H23D H 0.917774 0.520124 0.815341 0.070 Uiso 0.653(12) 1 calc R U P A 2
H23E H 1.018295 0.506968 0.872510 0.070 Uiso 0.653(12) 1 calc R U P A 2
H23F H 1.029916 0.562970 0.838499 0.070 Uiso 0.653(12) 1 calc R U P A 2
C24' C 0.9618(6) 0.5875(3) 0.9402(2) 0.0528(12) Uani 0.653(12) 1 d D U P A 2
H24D H 0.904713 0.605714 0.961846 0.079 Uiso 0.653(12) 1 calc R U P A 2
H24E H 1.024977 0.614168 0.932130 0.079 Uiso 0.653(12) 1 calc R U P A 2
H24F H 1.005597 0.556785 0.962401 0.079 Uiso 0.653(12) 1 calc R U P A 2
C25 C 0.49549(14) 0.71022(6) 0.72998(6) 0.0213(3) Uani 1 1 d . . . . .
C26 C 0.58238(16) 0.74227(6) 0.70697(6) 0.0255(3) Uani 1 1 d . . . . .
C27 C 0.5359(2) 0.78769(7) 0.67342(7) 0.0381(4) Uani 1 1 d . . . . .
H27A H 0.593678 0.809902 0.657749 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4084(2) 0.80093(8) 0.66259(9) 0.0479(5) Uani 1 1 d . . . . .
H28A H 0.378831 0.832405 0.640244 0.057 Uiso 1 1 calc R U . . .
C29 C 0.32394(19) 0.76840(8) 0.68424(8) 0.0438(5) Uani 1 1 d . . . . .
H29A H 0.235717 0.777401 0.675906 0.053 Uiso 1 1 calc R U . . .
C30 C 0.36444(16) 0.72243(7) 0.71819(7) 0.0289(4) Uani 1 1 d . . . . .
C31 C 0.72389(16) 0.73017(7) 0.72022(7) 0.0311(4) Uani 1 1 d . . . . .
H31A H 0.734654 0.690997 0.733481 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7873(2) 0.73568(9) 0.66871(9) 0.0505(5) Uani 1 1 d . . . . .
H32A H 0.741250 0.712957 0.637533 0.076 Uiso 1 1 calc R U . . .
H32B H 0.876062 0.723216 0.678844 0.076 Uiso 1 1 calc R U . . .
H32C H 0.785127 0.774396 0.656696 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7919(2) 0.76660(11) 0.76859(9) 0.0566(6) Uani 1 1 d . . . . .
H33A H 0.754964 0.760464 0.802379 0.085 Uiso 1 1 calc R U . . .
H33B H 0.781470 0.805465 0.757256 0.085 Uiso 1 1 calc R U . . .
H33C H 0.882866 0.757305 0.777235 0.085 Uiso 1 1 calc R U . . .
C34 C 0.26649(16) 0.68758(7) 0.74026(8) 0.0346(4) Uani 1 1 d . . . . .
H34A H 0.313245 0.658326 0.765494 0.042 Uiso 1 1 calc R U . . .
C35 C 0.17815(19) 0.65894(9) 0.69069(10) 0.0498(5) Uani 1 1 d . . . . .
H35A H 0.229475 0.638041 0.668324 0.075 Uiso 1 1 calc R U . . .
H35B H 0.127562 0.686752 0.666497 0.075 Uiso 1 1 calc R U . . .
H35C H 0.120916 0.633694 0.705554 0.075 Uiso 1 1 calc R U . . .
C36 C 0.1887(2) 0.72132(10) 0.77515(11) 0.0578(6) Uani 1 1 d . . . . .
H36A H 0.246330 0.738932 0.806964 0.087 Uiso 1 1 calc R U . . .
H36B H 0.129548 0.696913 0.789852 0.087 Uiso 1 1 calc R U . . .
H36C H 0.140227 0.749755 0.751022 0.087 Uiso 1 1 calc R U . . .
C37 C 0.63931(14) 0.59177(6) 0.64131(6) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.48824(15) 0.60266(7) 0.55810(6) 0.0245(3) Uani 1 1 d . . . . .
C39 C 0.44291(17) 0.57374(7) 0.50819(7) 0.0317(4) Uani 1 1 d . . . . .
H39A H 0.494465 0.545698 0.496578 0.038 Uiso 1 1 calc R U . . .
C40 C 0.32462(19) 0.58486(9) 0.47509(8) 0.0427(5) Uani 1 1 d . . . . .
H40A H 0.294280 0.563764 0.441819 0.051 Uiso 1 1 calc R U . . .
C41 C 0.25096(19) 0.62657(10) 0.49049(8) 0.0484(5) Uani 1 1 d . . . . .
H41A H 0.170358 0.634959 0.467450 0.058 Uiso 1 1 calc R U . . .
C42 C 0.29471(18) 0.65624(9) 0.53966(8) 0.0431(5) Uani 1 1 d . . . . .
H42A H 0.243506 0.685003 0.550176 0.052 Uiso 1 1 calc R U . . .
C43 C 0.41209(16) 0.64471(8) 0.57385(7) 0.0322(4) Uani 1 1 d . . . . .
H43A H 0.440684 0.665174 0.607721 0.039 Uiso 1 1 calc R U . . .
C44 C 0.82144(15) 0.58673(7) 0.72125(7) 0.0270(3) Uani 1 1 d . . . . .
H44A H 0.911183 0.582250 0.732375 0.032 Uiso 1 1 calc R U . . .
C45 C 0.86221(15) 0.56787(7) 0.62956(7) 0.0287(4) Uani 1 1 d . . . . .
C46 C 0.90426(16) 0.60832(8) 0.59718(7) 0.0346(4) Uani 1 1 d . . . . .
H46A H 0.870314 0.644636 0.596290 0.041 Uiso 1 1 calc R U . . .
C47 C 0.99612(17) 0.59550(9) 0.56610(8) 0.0407(5) Uani 1 1 d . . . . .
H47A H 1.026307 0.623297 0.544111 0.049 Uiso 1 1 calc R U . . .
C48 C 1.04407(18) 0.54313(10) 0.56669(8) 0.0469(5) Uani 1 1 d . . . . .
H48A H 1.106661 0.534595 0.544836 0.056 Uiso 1 1 calc R U . . .
C49 C 1.0019(2) 0.50283(9) 0.59881(9) 0.0518(5) Uani 1 1 d . . . . .
H49A H 1.035646 0.466513 0.599090 0.062 Uiso 1 1 calc R U . . .
C50 C 0.90964(18) 0.51487(8) 0.63113(8) 0.0419(5) Uani 1 1 d . . . . .
H50A H 0.880442 0.487207 0.653588 0.050 Uiso 1 1 calc R U . . .
C51 C 0.55000(15) 0.47431(6) 0.71493(6) 0.0231(3) Uani 1 1 d . . . . .
C52 C 0.7135(3) 0.4093(3) 0.7281(3) 0.0297(6) Uani 0.701(18) 1 d DG U P B 1
C53 C 0.7892(4) 0.3863(3) 0.6932(2) 0.0382(6) Uani 0.701(18) 1 d G U P B 1
H53A H 0.757475 0.383220 0.653476 0.046 Uiso 0.701(18) 1 calc R U P B 1
C54 C 0.9115(4) 0.3678(3) 0.7164(3) 0.0477(9) Uani 0.701(18) 1 d G U P B 1
H54A H 0.963223 0.352056 0.692529 0.057 Uiso 0.701(18) 1 calc R U P B 1
C55 C 0.9580(3) 0.3722(2) 0.7745(3) 0.0488(12) Uani 0.701(18) 1 d G U P B 1
H55A H 1.041483 0.359583 0.790345 0.059 Uiso 0.701(18) 1 calc R U P B 1
C56 C 0.8822(5) 0.3952(2) 0.8094(3) 0.0442(12) Uani 0.701(18) 1 d G U P B 1
H56A H 0.913993 0.398273 0.849109 0.053 Uiso 0.701(18) 1 calc R U P B 1
C57 C 0.7600(5) 0.4137(2) 0.7862(3) 0.0347(10) Uani 0.701(18) 1 d G U P B 1
H57A H 0.708245 0.429438 0.810058 0.042 Uiso 0.701(18) 1 calc R U P B 1
C52' C 0.7168(6) 0.4113(8) 0.7225(6) 0.0297(6) Uani 0.299(18) 1 d DG U P B 2
C53' C 0.7762(11) 0.3832(9) 0.6843(4) 0.0382(6) Uani 0.299(18) 1 d G U P B 2
H53B H 0.731710 0.376886 0.646539 0.046 Uiso 0.299(18) 1 calc R U P B 2
C54' C 0.9007(11) 0.3644(7) 0.7014(5) 0.0477(9) Uani 0.299(18) 1 d G U P B 2
H54B H 0.941296 0.345228 0.675325 0.057 Uiso 0.299(18) 1 calc R U P B 2
C55' C 0.9658(6) 0.3737(5) 0.7567(6) 0.0488(12) Uani 0.299(18) 1 d G U P B 2
H55B H 1.050899 0.360883 0.768338 0.059 Uiso 0.299(18) 1 calc R U P B 2
C56' C 0.9064(9) 0.4018(5) 0.7948(5) 0.0442(12) Uani 0.299(18) 1 d G U P B 2
H56B H 0.950920 0.408197 0.832565 0.053 Uiso 0.299(18) 1 calc R U P B 2
C57' C 0.7819(9) 0.4206(5) 0.7777(5) 0.0347(10) Uani 0.299(18) 1 d G U P B 2
H57B H 0.741334 0.439855 0.803780 0.042 Uiso 0.299(18) 1 calc R U P B 2
C58 C 0.35588(15) 0.53083(6) 0.70383(6) 0.0243(3) Uani 1 1 d . . . . .
H58A H 0.267774 0.533351 0.687184 0.029 Uiso 1 1 calc R U . . .
C59 C 0.34618(15) 0.44957(6) 0.64785(6) 0.0244(3) Uani 1 1 d . . . . .
C60 C 0.34230(16) 0.46024(7) 0.59112(7) 0.0301(4) Uani 1 1 d . . . . .
H60A H 0.388272 0.490571 0.580044 0.036 Uiso 1 1 calc R U . . .
C61 C 0.27076(17) 0.42636(8) 0.55035(7) 0.0347(4) Uani 1 1 d . . . . .
H61A H 0.267996 0.433175 0.511151 0.042 Uiso 1 1 calc R U . . .
C62 C 0.20365(17) 0.38273(7) 0.56695(7) 0.0336(4) Uani 1 1 d . . . . .
H62A H 0.154509 0.359498 0.539070 0.040 Uiso 1 1 calc R U . . .
C63 C 0.20751(17) 0.37268(7) 0.62377(7) 0.0348(4) Uani 1 1 d . . . . .
H63A H 0.160523 0.342691 0.634850 0.042 Uiso 1 1 calc R U . . .
C64 C 0.27966(17) 0.40611(7) 0.66490(7) 0.0319(4) Uani 1 1 d . . . . .
H64A H 0.283062 0.399119 0.704117 0.038 Uiso 1 1 calc R U . . .
C1S C 0.1214(2) 0.78103(14) 0.47070(14) 0.0583(9) Uani 0.563(2) 1 d DG U P C 1
C2S C 0.1238(3) 0.78805(15) 0.52839(13) 0.0586(10) Uani 0.563(2) 1 d DG U P C 1
H2SA H 0.200547 0.799038 0.553023 0.070 Uiso 0.563(2) 1 calc R U P C 1
C3S C 0.0141(3) 0.77899(16) 0.55003(11) 0.0750(13) Uani 0.563(2) 1 d G U P C 1
H3SA H 0.015771 0.783785 0.589450 0.090 Uiso 0.563(2) 1 calc R U P C 1
C4S C -0.0981(3) 0.76291(16) 0.51398(16) 0.0767(13) Uani 0.563(2) 1 d G U P C 1
H4SA H -0.173151 0.756718 0.528769 0.092 Uiso 0.563(2) 1 calc R U P C 1
C5S C -0.1006(2) 0.75589(14) 0.45630(15) 0.0739(13) Uani 0.563(2) 1 d G U P C 1
H5SA H -0.177298 0.744904 0.431660 0.089 Uiso 0.563(2) 1 calc R U P C 1
C6S C 0.0092(3) 0.76495(14) 0.43466(11) 0.0663(13) Uani 0.563(2) 1 d DG U P C 1
H6SA H 0.007477 0.760157 0.395232 0.080 Uiso 0.563(2) 1 calc R U P C 1
C7S C 0.2386(6) 0.7931(3) 0.4480(3) 0.1015(18) Uani 0.563(2) 1 d D U P C 1
H7SA H 0.301342 0.811547 0.477371 0.152 Uiso 0.563(2) 1 calc R U P C 1
H7SB H 0.216939 0.817157 0.414735 0.152 Uiso 0.563(2) 1 calc R U P C 1
H7SC H 0.274670 0.758447 0.437109 0.152 Uiso 0.563(2) 1 calc R U P C 1
C1Q C 0.0287(8) 0.7736(4) 0.5066(4) 0.0583(9) Uani 0.201(2) 1 d DG U P D 2
C2Q C 0.1507(9) 0.7952(4) 0.5237(3) 0.0586(10) Uani 0.201(2) 1 d DG U P D 2
H2QA H 0.176469 0.809785 0.560920 0.070 Uiso 0.201(2) 1 calc R U P D 2
C3Q C 0.2352(7) 0.7953(4) 0.4864(4) 0.0750(13) Uani 0.201(2) 1 d G U P D 2
H3QA H 0.318595 0.809970 0.498111 0.090 Uiso 0.201(2) 1 calc R U P D 2
C4Q C 0.1975(9) 0.7739(5) 0.4320(4) 0.0767(13) Uani 0.201(2) 1 d G U P D 2
H4QA H 0.255231 0.773935 0.406461 0.092 Uiso 0.201(2) 1 calc R U P D 2
C5Q C 0.0755(10) 0.7523(4) 0.4148(3) 0.0739(13) Uani 0.201(2) 1 d G U P D 2
H5QA H 0.049741 0.737715 0.377621 0.089 Uiso 0.201(2) 1 calc R U P D 2
C6Q C -0.0090(8) 0.7522(4) 0.4521(4) 0.0663(13) Uani 0.201(2) 1 d DG U P D 2
H6QA H -0.092386 0.737530 0.440430 0.080 Uiso 0.201(2) 1 calc R U P D 2
C7Q C -0.0588(15) 0.7710(10) 0.5476(7) 0.1015(18) Uani 0.201(2) 1 d D U P D 2
H7QA H -0.057314 0.806411 0.567459 0.152 Uiso 0.201(2) 1 calc R U P D 2
H7QB H -0.031039 0.741543 0.575196 0.152 Uiso 0.201(2) 1 calc R U P D 2
H7QC H -0.145706 0.763357 0.527061 0.152 Uiso 0.201(2) 1 calc R U P D 2
C1T C 0.0377(7) 0.7854(3) 0.5138(3) 0.0583(9) Uani 0.236(2) 1 d DG U P E 3
C2T C -0.0758(6) 0.7735(3) 0.4765(3) 0.0586(10) Uani 0.236(2) 1 d DG U P E 3
H2TA H -0.153993 0.773089 0.489718 0.070 Uiso 0.236(2) 1 calc R U P E 3
C3T C -0.0750(6) 0.7624(4) 0.4197(3) 0.0750(13) Uani 0.236(2) 1 d G U P E 3
H3TA H -0.152603 0.754304 0.394205 0.090 Uiso 0.236(2) 1 calc R U P E 3
C4T C 0.0393(8) 0.7631(3) 0.4004(3) 0.0767(13) Uani 0.236(2) 1 d G U P E 3
H4TA H 0.039901 0.755429 0.361593 0.092 Uiso 0.236(2) 1 calc R U P E 3
C5T C 0.1529(6) 0.7749(4) 0.4377(4) 0.0739(13) Uani 0.236(2) 1 d G U P E 3
H5TA H 0.231016 0.775341 0.424493 0.089 Uiso 0.236(2) 1 calc R U P E 3
C6T C 0.1520(6) 0.7860(3) 0.4945(3) 0.0663(13) Uani 0.236(2) 1 d DG U P E 3
H6TA H 0.229628 0.794125 0.520006 0.080 Uiso 0.236(2) 1 calc R U P E 3
C7T C 0.0384(14) 0.7976(5) 0.5745(4) 0.1015(18) Uani 0.236(2) 1 d D U P E 3
H7TA H -0.049274 0.796757 0.581105 0.152 Uiso 0.236(2) 1 calc R U P E 3
H7TB H 0.075167 0.834240 0.584007 0.152 Uiso 0.236(2) 1 calc R U P E 3
H7TC H 0.089601 0.769769 0.598448 0.152 Uiso 0.236(2) 1 calc R U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.8529(11) . ?
Al1 O1 1.8580(11) . ?
Al1 O4 1.9315(11) . ?
Al1 O2 1.9347(11) . ?
Al1 N1 1.9846(12) . ?
Al1 N2 1.9918(13) . ?
N1 C1 1.3294(19) . ?
N1 C13' 1.445(2) . ?
N1 C13 1.446(4) . ?
N2 C2 1.3308(18) . ?
N2 C25 1.4399(18) . ?
N3 C37 1.2785(19) . ?
N3 C38 1.414(2) . ?
N4 C44 1.334(2) . ?
N4 C45 1.451(2) . ?
N4 C37 1.456(2) . ?
N5 C51 1.275(2) . ?
N5 C52' 1.422(4) . ?
N5 C52 1.433(2) . ?
N6 C58 1.332(2) . ?
N6 C51 1.454(2) . ?
N6 C59 1.4545(19) . ?
O1 C37 1.2802(18) . ?
O2 C44 1.2440(19) . ?
O3 C51 1.2849(18) . ?
O4 C58 1.2484(18) . ?
C1 C2 1.431(2) . ?
C1 C5 1.467(2) . ?
C2 C3 1.467(2) . ?
C3 C12 1.375(2) . ?
C3 C4 1.422(2) . ?
C4 C9 1.396(2) . ?
C4 C5 1.423(2) . ?
C5 C6 1.379(2) . ?
C6 C7 1.417(2) . ?
C7 C8 1.368(3) . ?
C8 C9 1.421(2) . ?
C9 C10 1.418(3) . ?
C10 C11 1.373(2) . ?
C11 C12 1.416(2) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.528(4) . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C22 1.533(4) . ?
C19 C21 1.542(5) . ?
C19 C20 1.542(5) . ?
C22 C23 1.534(5) . ?
C22 C24 1.535(5) . ?
C13' C14' 1.3900 . ?
C13' C18' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.531(3) . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' C22' 1.534(3) . ?
C19' C21' 1.545(4) . ?
C19' C20' 1.546(4) . ?
C22' C24' 1.529(4) . ?
C22' C23' 1.534(4) . ?
C25 C26 1.404(2) . ?
C25 C30 1.405(2) . ?
C26 C27 1.396(2) . ?
C26 C31 1.512(2) . ?
C27 C28 1.374(3) . ?
C28 C29 1.375(3) . ?
C29 C30 1.397(2) . ?
C30 C34 1.518(2) . ?
C31 C33 1.524(3) . ?
C31 C32 1.527(2) . ?
C34 C36 1.527(3) . ?
C34 C35 1.532(3) . ?
C38 C39 1.390(2) . ?
C38 C43 1.401(2) . ?
C39 C40 1.381(3) . ?
C40 C41 1.375(3) . ?
C41 C42 1.383(3) . ?
C42 C43 1.386(2) . ?
C45 C50 1.378(3) . ?
C45 C46 1.379(2) . ?
C46 C47 1.379(2) . ?
C47 C48 1.367(3) . ?
C48 C49 1.373(3) . ?
C49 C50 1.400(3) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C52' C53' 1.3900 . ?
C52' C57' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
C56' C57' 1.3900 . ?
C59 C64 1.376(2) . ?
C59 C60 1.379(2) . ?
C60 C61 1.386(2) . ?
C61 C62 1.379(3) . ?
C62 C63 1.378(2) . ?
C63 C64 1.388(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.489(6) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.485(7) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.484(7) . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?

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
O3 Al1 O1 94.01(5) . . ?
O3 Al1 O4 86.63(5) . . ?
O1 Al1 O4 86.71(5) . . ?
O3 Al1 O2 86.51(5) . . ?
O1 Al1 O2 86.41(5) . . ?
O4 Al1 O2 169.91(5) . . ?
O3 Al1 N1 91.84(5) . . ?
O1 Al1 N1 173.09(6) . . ?
O4 Al1 N1 97.32(5) . . ?
O2 Al1 N1 90.29(5) . . ?
O3 Al1 N2 174.49(5) . . ?
O1 Al1 N2 90.96(5) . . ?
O4 Al1 N2 91.29(5) . . ?
O2 Al1 N2 96.19(5) . . ?
N1 Al1 N2 83.36(5) . . ?
C1 N1 C13' 121.5(3) . . ?
C1 N1 C13 113.6(6) . . ?
C1 N1 Al1 111.42(9) . . ?
C13' N1 Al1 126.7(3) . . ?
C13 N1 Al1 135.0(6) . . ?
C2 N2 C25 117.00(12) . . ?
C2 N2 Al1 110.96(9) . . ?
C25 N2 Al1 131.74(9) . . ?
C37 N3 C38 119.29(13) . . ?
C44 N4 C45 116.57(13) . . ?
C44 N4 C37 123.15(13) . . ?
C45 N4 C37 120.20(12) . . ?
C51 N5 C52' 119.1(8) . . ?
C51 N5 C52 118.5(3) . . ?
C58 N6 C51 123.58(13) . . ?
C58 N6 C59 116.77(13) . . ?
C51 N6 C59 119.64(12) . . ?
C37 O1 Al1 133.54(10) . . ?
C44 O2 Al1 124.60(10) . . ?
C51 O3 Al1 132.65(10) . . ?
C58 O4 Al1 123.24(10) . . ?
N1 C1 C2 116.95(13) . . ?
N1 C1 C5 134.64(14) . . ?
C2 C1 C5 108.40(13) . . ?
N2 C2 C1 117.29(13) . . ?
N2 C2 C3 133.98(13) . . ?
C1 C2 C3 108.74(12) . . ?
C12 C3 C4 118.44(14) . . ?
C12 C3 C2 136.47(14) . . ?
C4 C3 C2 105.08(13) . . ?
C9 C4 C3 123.50(15) . . ?
C9 C4 C5 123.96(15) . . ?
C3 C4 C5 112.54(13) . . ?
C6 C5 C4 118.34(15) . . ?
C6 C5 C1 136.42(16) . . ?
C4 C5 C1 105.24(13) . . ?
C5 C6 C7 118.33(16) . . ?
C8 C7 C6 122.95(16) . . ?
C7 C8 C9 120.40(16) . . ?
C4 C9 C10 116.49(15) . . ?
C4 C9 C8 116.02(16) . . ?
C10 C9 C8 127.49(16) . . ?
C11 C10 C9 120.37(15) . . ?
C10 C11 C12 122.32(16) . . ?
C3 C12 C11 118.86(15) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 N1 120.5(9) . . ?
C18 C13 N1 118.4(9) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C19 122.6(11) . . ?
C15 C14 C19 117.3(11) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C22 119.9(10) . . ?
C13 C18 C22 120.0(10) . . ?
C14 C19 C21 98.0(15) . . ?
C14 C19 C20 104.4(15) . . ?
C21 C19 C20 110.4(9) . . ?
C18 C22 C23 113.9(11) . . ?
C18 C22 C24 111.1(10) . . ?
C23 C22 C24 109.9(7) . . ?
C14' C13' C18' 120.0 . . ?
C14' C13' N1 119.0(4) . . ?
C18' C13' N1 120.9(4) . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' C19' 118.5(5) . . ?
C13' C14' C19' 121.2(5) . . ?
C14' C15' C16' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C17' C18' C13' 120.0 . . ?
C17' C18' C22' 115.5(5) . . ?
C13' C18' C22' 124.5(5) . . ?
C14' C19' C21' 116.5(8) . . ?
C14' C19' C20' 116.3(7) . . ?
C21' C19' C20' 108.9(5) . . ?
C24' C22' C18' 111.8(5) . . ?
C24' C22' C23' 110.9(3) . . ?
C18' C22' C23' 109.6(5) . . ?
C26 C25 C30 120.97(14) . . ?
C26 C25 N2 119.38(13) . . ?
C30 C25 N2 119.59(14) . . ?
C27 C26 C25 118.35(16) . . ?
C27 C26 C31 120.15(15) . . ?
C25 C26 C31 121.43(14) . . ?
C28 C27 C26 121.36(17) . . ?
C27 C28 C29 119.68(17) . . ?
C28 C29 C30 121.71(18) . . ?
C29 C30 C25 117.89(16) . . ?
C29 C30 C34 119.35(16) . . ?
C25 C30 C34 122.75(14) . . ?
C26 C31 C33 110.85(15) . . ?
C26 C31 C32 113.36(15) . . ?
C33 C31 C32 110.19(16) . . ?
C30 C34 C36 112.36(16) . . ?
C30 C34 C35 110.05(16) . . ?
C36 C34 C35 110.43(16) . . ?
N3 C37 O1 130.13(14) . . ?
N3 C37 N4 114.04(13) . . ?
O1 C37 N4 115.82(13) . . ?
C39 C38 C43 118.42(15) . . ?
C39 C38 N3 116.99(15) . . ?
C43 C38 N3 124.37(15) . . ?
C40 C39 C38 121.50(17) . . ?
C41 C40 C39 119.75(18) . . ?
C40 C41 C42 119.70(18) . . ?
C41 C42 C43 121.08(19) . . ?
C42 C43 C38 119.52(17) . . ?
O2 C44 N4 127.38(15) . . ?
C50 C45 C46 121.23(16) . . ?
C50 C45 N4 118.54(16) . . ?
C46 C45 N4 120.09(15) . . ?
C45 C46 C47 119.31(18) . . ?
C48 C47 C46 120.55(19) . . ?
C47 C48 C49 120.12(18) . . ?
C48 C49 C50 120.47(19) . . ?
C45 C50 C49 118.31(19) . . ?
N5 C51 O3 129.96(15) . . ?
N5 C51 N6 114.51(13) . . ?
O3 C51 N6 115.53(13) . . ?
C53 C52 C57 120.0 . . ?
C53 C52 N5 117.5(4) . . ?
C57 C52 N5 122.5(4) . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C53' C52' C57' 120.0 . . ?
C53' C52' N5 116.0(10) . . ?
C57' C52' N5 123.9(10) . . ?
C52' C53' C54' 120.0 . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C57' C56' C55' 120.0 . . ?
C56' C57' C52' 120.0 . . ?
O4 C58 N6 126.97(14) . . ?
C64 C59 C60 121.31(15) . . ?
C64 C59 N6 120.15(14) . . ?
C60 C59 N6 118.48(14) . . ?
C59 C60 C61 119.45(16) . . ?
C62 C61 C60 119.73(16) . . ?
C63 C62 C61 120.32(16) . . ?
C62 C63 C64 120.37(16) . . ?
C59 C64 C63 118.81(15) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.1(3) . . ?
C6S C1S C7S 120.8(3) . . ?
C3S C2S C1S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 119.7(8) . . ?
C6Q C1Q C7Q 120.2(8) . . ?
C3Q C2Q C1Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 120.7(7) . . ?
C6T C1T C7T 119.3(7) . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_alarbianocnphocnph
_database_code_depnum_ccdc_archive 'CCDC 2364137'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_vrf_PLAT020_alarbianocnphocnph  
;
RESPONSE: 
Only thin stick-shaped single crystals were available 
for the X-ray diffraction study. The best single crystal 
sample was chosen to perform the SC XRD study, but 
the low reflectivity of the samples provided for the study 
dramatically affect the intensity of the measured reflections.
;
_vrf_RINTA01_alarbianocnphocnph  
;
RESPONSE: 
Only thin stick-shaped single crystals were available 
for the X-ray diffraction study. The best single crystal 
sample was chosen to perform the SC XRD study, but 
the low reflectivity of the samples provided for the study 
dramatically affect the intensity of the measured reflections.
;
_vrf_PLAT965_alarbianocnphocnph  
;
RESPONSE: 
Increasing the number of cycles by 10 times while 
simultaneously using the recommended weight scheme 
does not lead to convergence the SHELXL WEIGHT optimization. 
Since Mean shift/esd is equal to 0.000, 
Maximum is equal to 0.000, Max. shift is equal to 0.000 and 
Max. dU is equal to 0.000, no further refinement of the structure 
was carried out.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H102 Al N6 O6.50'
_chemical_formula_weight         1711.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   13.9292(10)
_cell_length_b                   35.073(3)
_cell_length_c                   18.3381(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.597(6)
_cell_angle_gamma                90
_cell_volume                     8941.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4712
_cell_measurement_theta_min      1.9690
_cell_measurement_theta_max      23.0480

_exptl_crystal_description       stick
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             3620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.917
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            48777
_diffrn_reflns_av_unetI/netI     0.2090
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15800
_reflns_number_gt                7481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+6.6562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15800
_refine_ls_number_parameters     1215
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.26021(10) 0.37350(4) 0.29101(7) 0.0137(3) Uani 1 1 d . . . . .
O1 O 0.2422(2) 0.41879(9) 0.34498(16) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.2152(2) 0.40140(9) 0.20810(16) 0.0161(8) Uani 1 1 d . . . . .
O3 O 0.2783(2) 0.32998(9) 0.23028(16) 0.0159(8) Uani 1 1 d . . . . .
O4 O 0.3879(2) 0.38621(9) 0.27718(16) 0.0149(8) Uani 1 1 d . . . . .
N1 N 0.2972(3) 0.34868(11) 0.38724(19) 0.0117(9) Uani 1 1 d . . . . .
N2 N 0.1299(3) 0.35310(10) 0.30943(19) 0.0119(9) Uani 1 1 d . . . . .
N3 N 0.2628(3) 0.46130(11) 0.2513(2) 0.0154(10) Uani 1 1 d D . . . .
N4 N 0.2235(3) 0.45388(12) 0.1293(2) 0.0188(10) Uani 1 1 d . . . . .
N5 N 0.3978(3) 0.35591(11) 0.16404(19) 0.0156(10) Uani 1 1 d D . . . .
N6 N 0.5127(3) 0.39953(11) 0.1993(2) 0.0161(10) Uani 1 1 d . . . . .
C1 C 0.2211(3) 0.33124(13) 0.4130(2) 0.0124(11) Uani 1 1 d . . . . .
C2 C 0.1309(3) 0.33419(13) 0.3721(2) 0.0118(11) Uani 1 1 d . . . . .
C3 C 0.0570(3) 0.31570(13) 0.4129(2) 0.0139(11) Uani 1 1 d . . . . .
C4 C 0.1081(3) 0.29932(14) 0.4750(2) 0.0139(11) Uani 1 1 d . . . . .
C5 C 0.2081(3) 0.30721(13) 0.4776(2) 0.0127(11) Uani 1 1 d . . . . .
C6 C 0.2651(4) 0.29193(13) 0.5339(2) 0.0164(12) Uani 1 1 d . . . . .
H6A H 0.332628 0.296181 0.536845 0.020 Uiso 1 1 calc R U . . .
C7 C 0.2221(4) 0.26966(15) 0.5878(3) 0.0221(13) Uani 1 1 d . . . . .
H7A H 0.262155 0.259122 0.626561 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1257(4) 0.26283(15) 0.5861(3) 0.0248(13) Uani 1 1 d . . . . .
H8A H 0.099722 0.248176 0.623692 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0637(3) 0.27759(14) 0.5281(3) 0.0185(12) Uani 1 1 d . . . . .
C10 C -0.0382(4) 0.27307(15) 0.5165(3) 0.0273(14) Uani 1 1 d . . . . .
H10A H -0.072449 0.258457 0.549901 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0869(4) 0.28983(14) 0.4570(3) 0.0235(13) Uani 1 1 d . . . . .
H11A H -0.154700 0.286652 0.450939 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0408(3) 0.31130(14) 0.4054(3) 0.0181(12) Uani 1 1 d . . . . .
H12A H -0.076858 0.322713 0.365454 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3827(3) 0.35196(13) 0.4367(2) 0.0119(11) Uani 1 1 d . . . . .
C14 C 0.3843(3) 0.37770(14) 0.4969(2) 0.0155(11) Uani 1 1 d . . . . .
C15 C 0.4673(3) 0.37807(14) 0.5435(2) 0.0156(11) Uani 1 1 d . . . . .
H15A H 0.469791 0.395381 0.583400 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5465(3) 0.35477(14) 0.5353(2) 0.0155(12) Uani 1 1 d . . . . .
C17 C 0.5413(3) 0.33041(14) 0.4758(2) 0.0182(12) Uani 1 1 d . . . . .
H17A H 0.594922 0.314480 0.468281 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4613(3) 0.32804(14) 0.4263(2) 0.0143(11) Uani 1 1 d . . . . .
C19 C 0.3013(3) 0.40392(13) 0.5134(2) 0.0151(12) Uani 1 1 d . . . . .
H19A H 0.244288 0.394497 0.482734 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3135(4) 0.44585(14) 0.4927(2) 0.0154(11) Uani 1 1 d . . . . .
C21 C 0.3972(4) 0.46006(15) 0.4649(2) 0.0203(12) Uani 1 1 d . . . . .
H21A H 0.450805 0.443729 0.459847 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4023(4) 0.49843(15) 0.4443(3) 0.0243(13) Uani 1 1 d . . . . .
H22A H 0.459343 0.507851 0.424971 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3260(4) 0.52264(15) 0.4517(3) 0.0262(14) Uani 1 1 d . . . . .
H23A H 0.330495 0.548625 0.437700 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2418(4) 0.50892(15) 0.4800(3) 0.0252(13) Uani 1 1 d . . . . .
H24A H 0.188690 0.525446 0.485500 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2367(4) 0.47077(15) 0.5000(2) 0.0224(13) Uani 1 1 d . . . . .
H25A H 0.179428 0.461442 0.519221 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2747(3) 0.40020(14) 0.5928(3) 0.0169(12) Uani 1 1 d . . . . .
C27 C 0.2048(4) 0.37496(15) 0.6123(3) 0.0250(13) Uani 1 1 d . . . . .
H27A H 0.170557 0.360442 0.575470 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1835(4) 0.37036(16) 0.6846(3) 0.0344(15) Uani 1 1 d . . . . .
H28A H 0.135962 0.352399 0.696757 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2305(4) 0.39160(16) 0.7392(3) 0.0293(14) Uani 1 1 d . . . . .
H29A H 0.216224 0.388169 0.788765 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2982(4) 0.41772(15) 0.7210(3) 0.0251(13) Uani 1 1 d . . . . .
H30A H 0.330204 0.432816 0.758061 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3206(3) 0.42232(14) 0.6480(3) 0.0199(12) Uani 1 1 d . . . . .
H31A H 0.367332 0.440617 0.635923 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6306(3) 0.35543(15) 0.5907(2) 0.0218(13) Uani 1 1 d . . . . .
H32A H 0.688513 0.346913 0.567806 0.033 Uiso 1 1 calc R U . . .
H32B H 0.617776 0.338370 0.631318 0.033 Uiso 1 1 calc R U . . .
H32C H 0.640244 0.381454 0.609240 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4575(3) 0.29888(13) 0.3645(2) 0.0135(11) Uani 1 1 d . . . . .
H33A H 0.416699 0.310217 0.323205 0.016 Uiso 1 1 calc R U . . .
C34 C 0.5573(3) 0.29181(15) 0.3357(2) 0.0175(12) Uani 1 1 d . . . . .
C35 C 0.5971(3) 0.25561(15) 0.3303(3) 0.0213(13) Uani 1 1 d . . . . .
H35A H 0.562418 0.233904 0.345130 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6883(4) 0.25111(17) 0.3031(3) 0.0285(14) Uani 1 1 d . . . . .
H36A H 0.715126 0.226327 0.299764 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7387(4) 0.28196(17) 0.2813(3) 0.0271(14) Uani 1 1 d . . . . .
H37A H 0.800330 0.278611 0.262819 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7001(4) 0.31808(17) 0.2862(3) 0.0285(14) Uani 1 1 d . . . . .
H38A H 0.735232 0.339633 0.271294 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6094(3) 0.32282(16) 0.3132(2) 0.0223(13) Uani 1 1 d . . . . .
H39A H 0.582919 0.347694 0.316156 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4061(3) 0.26309(14) 0.3880(2) 0.0134(11) Uani 1 1 d . . . . .
C41 C 0.3219(3) 0.25100(14) 0.3493(3) 0.0179(12) Uani 1 1 d . . . . .
H41A H 0.297958 0.265159 0.307931 0.021 Uiso 1 1 calc R U . . .
C42 C 0.2727(4) 0.21893(15) 0.3699(3) 0.0269(14) Uani 1 1 d . . . . .
H42A H 0.215221 0.211425 0.343044 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3072(4) 0.19764(15) 0.4299(3) 0.0262(13) Uani 1 1 d . . . . .
H43A H 0.273798 0.175521 0.444235 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3917(4) 0.20915(15) 0.4690(3) 0.0218(13) Uani 1 1 d . . . . .
H44A H 0.415906 0.194779 0.510047 0.026 Uiso 1 1 calc R U . . .
C45 C 0.4401(4) 0.24132(14) 0.4482(2) 0.0198(12) Uani 1 1 d . . . . .
H45A H 0.497460 0.248816 0.475141 0.024 Uiso 1 1 calc R U . . .
C46 C 0.0417(3) 0.35387(14) 0.2633(2) 0.0137(11) Uani 1 1 d . . . . .
C47 C 0.0157(3) 0.32223(14) 0.2182(2) 0.0139(11) Uani 1 1 d . . . . .
C48 C -0.0696(3) 0.32444(14) 0.1738(2) 0.0154(12) Uani 1 1 d . . . . .
H48A H -0.087739 0.303186 0.143930 0.018 Uiso 1 1 calc R U . . .
C49 C -0.1284(3) 0.35603(15) 0.1715(2) 0.0165(12) Uani 1 1 d . . . . .
C50 C -0.1017(3) 0.38679(15) 0.2174(2) 0.0188(12) Uani 1 1 d . . . . .
H50A H -0.141038 0.408940 0.216363 0.023 Uiso 1 1 calc R U . . .
C51 C -0.0194(3) 0.38575(13) 0.2642(2) 0.0115(11) Uani 1 1 d . . . . .
C52 C 0.0764(3) 0.28609(13) 0.2150(2) 0.0149(11) Uani 1 1 d . . . . .
H52A H 0.128871 0.288536 0.254539 0.018 Uiso 1 1 calc R U . . .
C53 C 0.1262(3) 0.28196(14) 0.1427(3) 0.0188(12) Uani 1 1 d . . . . .
C54 C 0.1817(4) 0.24948(15) 0.1315(3) 0.0265(14) Uani 1 1 d . . . . .
H54A H 0.187702 0.230468 0.168359 0.032 Uiso 1 1 calc R U . . .
C55 C 0.2278(4) 0.24456(16) 0.0678(3) 0.0274(14) Uani 1 1 d . . . . .
H55A H 0.264619 0.222191 0.060961 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2205(4) 0.27205(15) 0.0139(3) 0.0241(13) Uani 1 1 d . . . . .
H56A H 0.252182 0.268558 -0.030019 0.029 Uiso 1 1 calc R U . . .
C57 C 0.1676(4) 0.30445(15) 0.0238(3) 0.0254(13) Uani 1 1 d . . . . .
H57A H 0.163348 0.323587 -0.012964 0.030 Uiso 1 1 calc R U . . .
C58 C 0.1202(3) 0.30917(15) 0.0879(3) 0.0201(12) Uani 1 1 d . . . . .
H58A H 0.083017 0.331509 0.094110 0.024 Uiso 1 1 calc R U . . .
C59 C 0.0206(3) 0.25014(13) 0.2319(2) 0.0127(11) Uani 1 1 d . . . . .
C60 C -0.0275(3) 0.22801(14) 0.1785(3) 0.0192(12) Uani 1 1 d . . . . .
H60A H -0.025385 0.235038 0.128604 0.023 Uiso 1 1 calc R U . . .
C61 C -0.0784(4) 0.19593(15) 0.1968(3) 0.0249(13) Uani 1 1 d . . . . .
H61A H -0.109285 0.180776 0.159301 0.030 Uiso 1 1 calc R U . . .
C62 C -0.0846(4) 0.18573(15) 0.2690(3) 0.0265(14) Uani 1 1 d . . . . .
H62A H -0.120911 0.164020 0.281414 0.032 Uiso 1 1 calc R U . . .
C63 C -0.0379(4) 0.20720(15) 0.3226(3) 0.0320(15) Uani 1 1 d . . . . .
H63A H -0.042243 0.200497 0.372446 0.038 Uiso 1 1 calc R U . . .
C64 C 0.0152(4) 0.23850(14) 0.3042(3) 0.0228(13) Uani 1 1 d . . . . .
H64A H 0.049216 0.252535 0.341920 0.027 Uiso 1 1 calc R U . . .
C65 C -0.2186(3) 0.35783(15) 0.1208(3) 0.0235(13) Uani 1 1 d . . . . .
H65A H -0.236070 0.332073 0.104055 0.035 Uiso 1 1 calc R U . . .
H65B H -0.206791 0.373918 0.078652 0.035 Uiso 1 1 calc R U . . .
H65C H -0.271395 0.368665 0.147102 0.035 Uiso 1 1 calc R U . . .
C66 C 0.0014(3) 0.41725(13) 0.3202(2) 0.0147(11) Uani 1 1 d . . . . .
H66A H 0.072082 0.416100 0.333448 0.018 Uiso 1 1 calc R U . . .
C67 C -0.0190(3) 0.45790(14) 0.2927(3) 0.0160(12) Uani 1 1 d . . . . .
C68 C 0.0021(3) 0.46825(14) 0.2215(3) 0.0204(12) Uani 1 1 d . . . . .
H68A H 0.026117 0.449528 0.189902 0.024 Uiso 1 1 calc R U . . .
C69 C -0.0113(4) 0.50491(15) 0.1966(3) 0.0248(13) Uani 1 1 d . . . . .
H69A H 0.003368 0.511287 0.148227 0.030 Uiso 1 1 calc R U . . .
C70 C -0.0460(4) 0.53252(15) 0.2416(3) 0.0258(13) Uani 1 1 d . . . . .
H70A H -0.056798 0.557723 0.223941 0.031 Uiso 1 1 calc R U . . .
C71 C -0.0650(4) 0.52334(15) 0.3122(3) 0.0268(14) Uani 1 1 d . . . . .
H71A H -0.087597 0.542343 0.343801 0.032 Uiso 1 1 calc R U . . .
C72 C -0.0511(4) 0.48646(15) 0.3369(3) 0.0236(13) Uani 1 1 d . . . . .
H72A H -0.064115 0.480547 0.385911 0.028 Uiso 1 1 calc R U . . .
C73 C -0.0484(3) 0.40895(13) 0.3910(2) 0.0154(12) Uani 1 1 d . . . . .
C74 C 0.0046(4) 0.40734(14) 0.4574(3) 0.0213(13) Uani 1 1 d . . . . .
H74A H 0.072280 0.410962 0.458848 0.026 Uiso 1 1 calc R U . . .
C75 C -0.0395(4) 0.40053(15) 0.5220(3) 0.0251(13) Uani 1 1 d . . . . .
H75A H -0.002071 0.400001 0.567051 0.030 Uiso 1 1 calc R U . . .
C76 C -0.1374(4) 0.39452(14) 0.5210(3) 0.0248(13) Uani 1 1 d . . . . .
H76A H -0.167417 0.389789 0.565245 0.030 Uiso 1 1 calc R U . . .
C77 C -0.1923(4) 0.39544(14) 0.4545(3) 0.0226(13) Uani 1 1 d . . . . .
H77A H -0.259675 0.391057 0.453231 0.027 Uiso 1 1 calc R U . . .
C78 C -0.1478(3) 0.40280(13) 0.3905(3) 0.0185(12) Uani 1 1 d . . . . .
H78A H -0.185328 0.403682 0.345434 0.022 Uiso 1 1 calc R U . . .
C79 C 0.2583(3) 0.45144(14) 0.3213(3) 0.0155(12) Uani 1 1 d . . . . .
H79A H 0.268332 0.471135 0.356492 0.019 Uiso 1 1 calc R U . . .
C80 C 0.2879(12) 0.50079(19) 0.2412(12) 0.0147(18) Uani 0.53(3) 1 d DG U P A 1
C81 C 0.2330(10) 0.5301(3) 0.2681(11) 0.022(2) Uani 0.53(3) 1 d G U P A 1
H81A H 0.172799 0.524661 0.287326 0.026 Uiso 0.53(3) 1 calc R U P A 1
C82 C 0.2663(12) 0.5675(3) 0.2668(9) 0.029(2) Uani 0.53(3) 1 d G U P A 1
H82A H 0.228851 0.587520 0.285151 0.034 Uiso 0.53(3) 1 calc R U P A 1
C83 C 0.3545(14) 0.5755(2) 0.2386(8) 0.026(3) Uani 0.53(3) 1 d G U P A 1
H83A H 0.377224 0.600993 0.237752 0.031 Uiso 0.53(3) 1 calc R U P A 1
C84 C 0.4093(12) 0.5461(4) 0.2118(8) 0.033(3) Uani 0.53(3) 1 d G U P A 1
H84A H 0.469545 0.551607 0.192525 0.040 Uiso 0.53(3) 1 calc R U P A 1
C85 C 0.3760(12) 0.5088(3) 0.2131(10) 0.025(2) Uani 0.53(3) 1 d G U P A 1
H85A H 0.413494 0.488747 0.194699 0.030 Uiso 0.53(3) 1 calc R U P A 1
C80' C 0.3026(13) 0.4985(2) 0.2375(13) 0.0147(18) Uani 0.47(3) 1 d DG U P A 2
C81' C 0.2503(11) 0.5305(4) 0.2555(12) 0.022(2) Uani 0.47(3) 1 d G U P A 2
H81B H 0.185946 0.527834 0.269076 0.026 Uiso 0.47(3) 1 calc R U P A 2
C82' C 0.2922(12) 0.5664(3) 0.2536(10) 0.029(2) Uani 0.47(3) 1 d G U P A 2
H82B H 0.256412 0.588329 0.265931 0.034 Uiso 0.47(3) 1 calc R U P A 2
C83' C 0.3863(13) 0.5703(3) 0.2337(9) 0.026(3) Uani 0.47(3) 1 d G U P A 2
H83B H 0.414936 0.594904 0.232465 0.031 Uiso 0.47(3) 1 calc R U P A 2
C84' C 0.4386(12) 0.5383(4) 0.2157(9) 0.033(3) Uani 0.47(3) 1 d G U P A 2
H84B H 0.502995 0.540984 0.202146 0.040 Uiso 0.47(3) 1 calc R U P A 2
C85' C 0.3968(13) 0.5024(3) 0.2176(12) 0.025(2) Uani 0.47(3) 1 d G U P A 2
H85B H 0.432531 0.480488 0.205292 0.030 Uiso 0.47(3) 1 calc R U P A 2
C86 C 0.2321(3) 0.43673(14) 0.1911(3) 0.0172(12) Uani 1 1 d . . . . .
C87 C 0.1852(4) 0.43480(14) 0.0661(3) 0.0191(12) Uani 1 1 d . . . . .
C88 C 0.1108(4) 0.40859(14) 0.0641(3) 0.0202(13) Uani 1 1 d . . . . .
H88A H 0.085250 0.400414 0.108302 0.024 Uiso 1 1 calc R U . . .
C89 C 0.0732(4) 0.39408(15) -0.0029(3) 0.0245(13) Uani 1 1 d . . . . .
H89A H 0.021784 0.376259 -0.003693 0.029 Uiso 1 1 calc R U . . .
C90 C 0.1098(4) 0.40532(15) -0.0678(3) 0.0269(14) Uani 1 1 d . . . . .
H90A H 0.084458 0.395075 -0.112941 0.032 Uiso 1 1 calc R U . . .
C91 C 0.1836(4) 0.43166(16) -0.0662(3) 0.0285(14) Uani 1 1 d . . . . .
H91A H 0.208888 0.439678 -0.110633 0.034 Uiso 1 1 calc R U . . .
C92 C 0.2210(4) 0.44639(15) -0.0008(3) 0.0268(14) Uani 1 1 d . . . . .
H92A H 0.271539 0.464591 -0.000709 0.032 Uiso 1 1 calc R U . . .
C93 C 0.3289(4) 0.33132(14) 0.1754(3) 0.0181(12) Uani 1 1 d . . . . .
H93A H 0.315835 0.312658 0.138531 0.022 Uiso 1 1 calc R U . . .
C94 C 0.4457(7) 0.3530(3) 0.0967(3) 0.0174(16) Uani 0.606(14) 1 d DG U P B 1
C95 C 0.4134(7) 0.3754(3) 0.0378(4) 0.026(2) Uani 0.606(14) 1 d G U P B 1
H95A H 0.360092 0.392030 0.042043 0.032 Uiso 0.606(14) 1 calc R U P B 1
C96 C 0.4589(8) 0.3736(2) -0.0274(3) 0.036(2) Uani 0.606(14) 1 d G U P B 1
H96A H 0.436763 0.388965 -0.067749 0.043 Uiso 0.606(14) 1 calc R U P B 1
C97 C 0.5368(6) 0.3493(3) -0.0337(3) 0.026(2) Uani 0.606(14) 1 d G U P B 1
H97A H 0.567956 0.348095 -0.078267 0.031 Uiso 0.606(14) 1 calc R U P B 1
C98 C 0.5692(5) 0.3269(3) 0.0253(4) 0.023(2) Uani 0.606(14) 1 d G U P B 1
H98A H 0.622478 0.310289 0.021007 0.028 Uiso 0.606(14) 1 calc R U P B 1
C99 C 0.5237(7) 0.3287(3) 0.0905(3) 0.023(2) Uani 0.606(14) 1 d G U P B 1
H99A H 0.545809 0.313355 0.130800 0.028 Uiso 0.606(14) 1 calc R U P B 1
C94' C 0.4333(12) 0.3559(5) 0.0918(5) 0.0174(16) Uani 0.394(14) 1 d DG U P B 2
C95' C 0.3802(10) 0.3728(5) 0.0337(7) 0.026(2) Uani 0.394(14) 1 d G U P B 2
H95B H 0.317764 0.382518 0.040513 0.032 Uiso 0.394(14) 1 calc R U P B 2
C96' C 0.4186(11) 0.3755(4) -0.0343(5) 0.036(2) Uani 0.394(14) 1 d G U P B 2
H96B H 0.382286 0.387004 -0.073956 0.043 Uiso 0.394(14) 1 calc R U P B 2
C97' C 0.5100(9) 0.3612(5) -0.0442(4) 0.026(2) Uani 0.394(14) 1 d G U P B 2
H97B H 0.536146 0.363053 -0.090694 0.031 Uiso 0.394(14) 1 calc R U P B 2
C98' C 0.5630(7) 0.3443(5) 0.0138(6) 0.023(2) Uani 0.394(14) 1 d G U P B 2
H98B H 0.625486 0.334614 0.007037 0.028 Uiso 0.394(14) 1 calc R U P B 2
C99' C 0.5247(11) 0.3417(5) 0.0818(4) 0.023(2) Uani 0.394(14) 1 d G U P B 2
H99B H 0.560965 0.330128 0.121507 0.028 Uiso 0.394(14) 1 calc R U P B 2
C100 C 0.4359(4) 0.38358(14) 0.2181(2) 0.0174(12) Uani 1 1 d . . . . .
C101 C 0.5663(3) 0.42537(14) 0.2445(2) 0.0159(12) Uani 1 1 d . . . . .
C102 C 0.5562(4) 0.43297(15) 0.3185(3) 0.0245(13) Uani 1 1 d . . . . .
H10B H 0.507363 0.420596 0.343598 0.029 Uiso 1 1 calc R U . . .
C103 C 0.6176(4) 0.45860(15) 0.3549(3) 0.0262(14) Uani 1 1 d . . . . .
H10C H 0.609817 0.463780 0.405070 0.031 Uiso 1 1 calc R U . . .
C104 C 0.6887(4) 0.47655(14) 0.3208(3) 0.0213(13) Uani 1 1 d . . . . .
H10D H 0.730430 0.493908 0.346932 0.026 Uiso 1 1 calc R U . . .
C105 C 0.6998(4) 0.46926(15) 0.2474(3) 0.0269(14) Uani 1 1 d . . . . .
H10E H 0.748649 0.482001 0.222933 0.032 Uiso 1 1 calc R U . . .
C106 C 0.6405(3) 0.44370(14) 0.2101(3) 0.0214(13) Uani 1 1 d . . . . .
H10F H 0.649906 0.438368 0.160279 0.026 Uiso 1 1 calc R U . . .
O1S O -0.2540(4) 0.4466(2) 0.0342(3) 0.0543(17) Uani 0.876(8) 1 d D U P C 1
C1S C -0.1578(4) 0.4578(2) 0.0547(3) 0.036(2) Uani 0.876(8) 1 d D U P C 1
H1SA H -0.124010 0.437709 0.084437 0.043 Uiso 0.876(8) 1 calc R U P C 1
H1SB H -0.156716 0.481770 0.083115 0.043 Uiso 0.876(8) 1 calc R U P C 1
C2S C -0.1112(5) 0.46329(18) -0.0174(3) 0.034(2) Uani 0.876(8) 1 d D U P C 1
H2SA H -0.121391 0.489546 -0.036122 0.041 Uiso 0.876(8) 1 calc R U P C 1
H2SB H -0.041318 0.457990 -0.012089 0.041 Uiso 0.876(8) 1 calc R U P C 1
C3S C -0.1629(5) 0.4344(2) -0.0671(4) 0.048(2) Uani 0.876(8) 1 d D U P C 1
H3SA H -0.137877 0.408271 -0.058332 0.058 Uiso 0.876(8) 1 calc R U P C 1
H3SB H -0.158883 0.441023 -0.119336 0.058 Uiso 0.876(8) 1 calc R U P C 1
C4S C -0.2645(5) 0.4388(2) -0.0428(3) 0.054(2) Uani 0.876(8) 1 d D U P C 1
H4SA H -0.297950 0.460088 -0.069094 0.065 Uiso 0.876(8) 1 calc R U P C 1
H4SB H -0.301833 0.415097 -0.052267 0.065 Uiso 0.876(8) 1 calc R U P C 1
O1Q O -0.291(3) 0.4313(12) 0.001(2) 0.0543(17) Uani 0.124(8) 1 d D U P C 2
C1Q C -0.243(4) 0.4571(19) 0.051(3) 0.036(2) Uani 0.124(8) 1 d D U P C 2
H1QA H -0.244241 0.447601 0.101785 0.043 Uiso 0.124(8) 1 calc R U P C 2
H1QB H -0.272692 0.482673 0.047971 0.043 Uiso 0.124(8) 1 calc R U P C 2
C2Q C -0.140(4) 0.459(2) 0.028(3) 0.034(2) Uani 0.124(8) 1 d D U P C 2
H2QA H -0.110850 0.484072 0.036151 0.041 Uiso 0.124(8) 1 calc R U P C 2
H2QB H -0.098910 0.439039 0.052980 0.041 Uiso 0.124(8) 1 calc R U P C 2
C3Q C -0.156(5) 0.4500(16) -0.054(3) 0.048(2) Uani 0.124(8) 1 d D U P C 2
H3QA H -0.095432 0.442285 -0.075218 0.058 Uiso 0.124(8) 1 calc R U P C 2
H3QB H -0.184514 0.471942 -0.080941 0.058 Uiso 0.124(8) 1 calc R U P C 2
C4Q C -0.226(4) 0.4169(15) -0.050(3) 0.054(2) Uani 0.124(8) 1 d D U P C 2
H4QA H -0.259324 0.411921 -0.098708 0.065 Uiso 0.124(8) 1 calc R U P C 2
H4QB H -0.193527 0.393369 -0.032206 0.065 Uiso 0.124(8) 1 calc R U P C 2
O2S O 0.0975(7) 0.6305(2) 0.3018(3) 0.043(2) Uani 0.662(11) 1 d D U P D 1
C5S C 0.0923(8) 0.6348(3) 0.2237(4) 0.031(2) Uani 0.662(11) 1 d D U P D 1
H5SA H 0.064934 0.611780 0.199223 0.037 Uiso 0.662(11) 1 calc R U P D 1
H5SB H 0.156671 0.639875 0.205828 0.037 Uiso 0.662(11) 1 calc R U P D 1
C6S C 0.026(2) 0.6689(5) 0.2105(12) 0.034(2) Uani 0.662(11) 1 d D U P D 1
H6SA H -0.041919 0.660810 0.205852 0.041 Uiso 0.662(11) 1 calc R U P D 1
H6SB H 0.041578 0.682649 0.165532 0.041 Uiso 0.662(11) 1 calc R U P D 1
C7S C 0.0454(13) 0.6942(6) 0.2777(10) 0.032(3) Uani 0.662(11) 1 d D U P D 1
H7SA H 0.081342 0.717450 0.265590 0.038 Uiso 0.662(11) 1 calc R U P D 1
H7SB H -0.015379 0.701637 0.299076 0.038 Uiso 0.662(11) 1 calc R U P D 1
C8S C 0.1054(9) 0.6685(3) 0.3291(6) 0.047(3) Uani 0.662(11) 1 d D U P D 1
H8SA H 0.173490 0.676742 0.331625 0.057 Uiso 0.662(11) 1 calc R U P D 1
H8SB H 0.081809 0.669732 0.378838 0.057 Uiso 0.662(11) 1 calc R U P D 1
O2Q O 0.1469(12) 0.6370(5) 0.2966(8) 0.043(2) Uani 0.338(11) 1 d D U P D 2
C5Q C 0.0659(12) 0.6280(6) 0.2475(12) 0.031(2) Uani 0.338(11) 1 d D U P D 2
H5QA H 0.016648 0.613929 0.273477 0.037 Uiso 0.338(11) 1 calc R U P D 2
H5QB H 0.086054 0.611979 0.206711 0.037 Uiso 0.338(11) 1 calc R U P D 2
C6Q C 0.026(4) 0.6658(10) 0.219(2) 0.034(2) Uani 0.338(11) 1 d D U P D 2
H6QA H -0.043488 0.663988 0.203547 0.041 Uiso 0.338(11) 1 calc R U P D 2
H6QB H 0.061674 0.675609 0.177972 0.041 Uiso 0.338(11) 1 calc R U P D 2
C7Q C 0.043(2) 0.6898(12) 0.288(2) 0.032(3) Uani 0.338(11) 1 d D U P D 2
H7QA H 0.042495 0.717433 0.276222 0.038 Uiso 0.338(11) 1 calc R U P D 2
H7QB H -0.004959 0.684419 0.323750 0.038 Uiso 0.338(11) 1 calc R U P D 2
C8Q C 0.1429(17) 0.6765(5) 0.3147(14) 0.047(3) Uani 0.338(11) 1 d D U P D 2
H8QA H 0.193027 0.690900 0.290338 0.057 Uiso 0.338(11) 1 calc R U P D 2
H8QB H 0.152918 0.680186 0.368155 0.057 Uiso 0.338(11) 1 calc R U P D 2
O3S O 0.4556(7) 0.4625(2) -0.0448(5) 0.053(3) Uani 0.5 1 d D U P E -1
C9S C 0.4348(8) 0.4985(3) -0.0796(7) 0.044(4) Uani 0.5 1 d D U P E -1
H9SA H 0.371740 0.508786 -0.066956 0.053 Uiso 0.5 1 calc R U P E -1
H9SB H 0.436829 0.496850 -0.133344 0.053 Uiso 0.5 1 calc R U P E -1
C10S C 0.5180(14) 0.5218(5) -0.0455(8) 0.058(6) Uani 0.5 1 d D U P E -1
H10G H 0.505422 0.549463 -0.051153 0.070 Uiso 0.5 1 calc R U P E -1
H10H H 0.578763 0.515489 -0.067960 0.070 Uiso 0.5 1 calc R U P E -1
C11S C 0.5225(12) 0.5103(4) 0.0347(7) 0.062(5) Uani 0.5 1 d D U P E -1
H11B H 0.476854 0.525255 0.062443 0.074 Uiso 0.5 1 calc R U P E -1
H11C H 0.588260 0.513236 0.057774 0.074 Uiso 0.5 1 calc R U P E -1
C12S C 0.4932(15) 0.4686(4) 0.0289(7) 0.051(6) Uani 0.5 1 d D U P E -1
H12B H 0.549479 0.451868 0.040242 0.062 Uiso 0.5 1 calc R U P E -1
H12C H 0.443590 0.462751 0.063683 0.062 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 1.866(3) . ?
Al1 O2 1.882(3) . ?
Al1 O1 1.897(3) . ?
Al1 O3 1.915(3) . ?
Al1 N2 1.999(4) . ?
Al1 N1 2.006(4) . ?
O1 C79 1.250(5) . ?
O2 C86 1.303(5) . ?
O3 C93 1.266(5) . ?
O4 C100 1.311(5) . ?
N1 C1 1.336(5) . ?
N1 C13 1.455(5) . ?
N2 C2 1.326(5) . ?
N2 C46 1.448(5) . ?
N3 C79 1.335(5) . ?
N3 C80 1.443(5) . ?
N3 C86 1.444(6) . ?
N3 C80' 1.445(5) . ?
N4 C86 1.281(6) . ?
N4 C87 1.414(6) . ?
N5 C93 1.317(6) . ?
N5 C94 1.443(5) . ?
N5 C94' 1.443(5) . ?
N5 C100 1.464(6) . ?
N6 C100 1.273(6) . ?
N6 C101 1.410(6) . ?
C1 C2 1.427(6) . ?
C1 C5 1.473(6) . ?
C2 C3 1.461(6) . ?
C3 C12 1.369(6) . ?
C3 C4 1.426(6) . ?
C4 C9 1.410(6) . ?
C4 C5 1.418(6) . ?
C5 C6 1.372(6) . ?
C6 C7 1.422(6) . ?
C7 C8 1.363(6) . ?
C8 C9 1.424(6) . ?
C9 C10 1.431(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.398(6) . ?
C13 C18 1.402(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.393(6) . ?
C14 C19 1.522(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.385(6) . ?
C16 C32 1.501(6) . ?
C17 C18 1.394(6) . ?
C18 C33 1.526(6) . ?
C19 C20 1.531(6) . ?
C19 C26 1.531(6) . ?
C20 C21 1.394(6) . ?
C20 C25 1.395(6) . ?
C21 C22 1.400(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.398(7) . ?
C24 C25 1.390(7) . ?
C26 C27 1.380(7) . ?
C26 C31 1.397(6) . ?
C27 C28 1.387(7) . ?
C28 C29 1.380(7) . ?
C29 C30 1.371(7) . ?
C30 C31 1.403(6) . ?
C33 C40 1.521(6) . ?
C33 C34 1.538(6) . ?
C34 C39 1.384(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.402(6) . ?
C36 C37 1.363(7) . ?
C37 C38 1.381(7) . ?
C38 C39 1.396(6) . ?
C40 C41 1.398(6) . ?
C40 C45 1.400(6) . ?
C41 C42 1.382(7) . ?
C42 C43 1.391(7) . ?
C43 C44 1.399(7) . ?
C44 C45 1.380(6) . ?
C46 C51 1.406(6) . ?
C46 C47 1.417(6) . ?
C47 C48 1.399(6) . ?
C47 C52 1.527(6) . ?
C48 C49 1.377(6) . ?
C49 C50 1.404(6) . ?
C49 C65 1.517(6) . ?
C50 C51 1.389(6) . ?
C51 C66 1.525(6) . ?
C52 C59 1.523(6) . ?
C52 C53 1.541(6) . ?
C53 C58 1.385(6) . ?
C53 C54 1.399(6) . ?
C54 C55 1.378(7) . ?
C55 C56 1.380(7) . ?
C56 C57 1.372(7) . ?
C57 C58 1.395(6) . ?
C59 C60 1.388(6) . ?
C59 C64 1.394(6) . ?
C60 C61 1.382(7) . ?
C61 C62 1.380(7) . ?
C62 C63 1.369(7) . ?
C63 C64 1.378(7) . ?
C66 C67 1.533(6) . ?
C66 C73 1.538(6) . ?
C67 C72 1.381(6) . ?
C67 C68 1.404(6) . ?
C68 C69 1.373(7) . ?
C69 C70 1.379(7) . ?
C70 C71 1.375(7) . ?
C71 C72 1.381(7) . ?
C73 C74 1.385(6) . ?
C73 C78 1.400(6) . ?
C74 C75 1.388(6) . ?
C75 C76 1.379(7) . ?
C76 C77 1.398(6) . ?
C77 C78 1.386(6) . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C80' C81' 1.3900 . ?
C80' C85' 1.3900 . ?
C81' C82' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C87 C88 1.384(6) . ?
C87 C92 1.412(6) . ?
C88 C89 1.401(6) . ?
C89 C90 1.381(7) . ?
C90 C91 1.382(7) . ?
C91 C92 1.378(6) . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C94' C95' 1.3900 . ?
C94' C99' 1.3900 . ?
C95' C96' 1.3900 . ?
C96' C97' 1.3900 . ?
C97' C98' 1.3900 . ?
C98' C99' 1.3900 . ?
C101 C102 1.397(6) . ?
C101 C106 1.401(6) . ?
C102 C103 1.384(7) . ?
C103 C104 1.359(6) . ?
C104 C105 1.388(6) . ?
C105 C106 1.372(6) . ?
O1S C1S 1.424(5) . ?
O1S C4S 1.437(5) . ?
C1S C2S 1.521(5) . ?
C2S C3S 1.515(5) . ?
C3S C4S 1.518(6) . ?
O1Q C4Q 1.432(7) . ?
O1Q C1Q 1.432(7) . ?
C1Q C2Q 1.520(7) . ?
C2Q C3Q 1.520(6) . ?
C3Q C4Q 1.521(6) . ?
O2S C8S 1.425(6) . ?
O2S C5S 1.437(5) . ?
C5S C6S 1.519(6) . ?
C6S C7S 1.526(6) . ?
C7S C8S 1.518(6) . ?
O2Q C8Q 1.428(6) . ?
O2Q C5Q 1.434(6) . ?
C5Q C6Q 1.520(6) . ?
C6Q C7Q 1.523(6) . ?
C7Q C8Q 1.519(6) . ?
O3S C12S 1.434(6) . ?
O3S C9S 1.435(6) . ?
C9S C10S 1.520(6) . ?
C10S C11S 1.521(6) . ?
C11S C12S 1.522(6) . ?

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
O4 Al1 O2 92.18(14) . . ?
O4 Al1 O1 91.68(15) . . ?
O2 Al1 O1 86.43(15) . . ?
O4 Al1 O3 87.16(14) . . ?
O2 Al1 O3 89.65(14) . . ?
O1 Al1 O3 175.87(16) . . ?
O4 Al1 N2 172.49(17) . . ?
O2 Al1 N2 93.60(15) . . ?
O1 Al1 N2 93.46(15) . . ?
O3 Al1 N2 88.09(15) . . ?
O4 Al1 N1 91.64(15) . . ?
O2 Al1 N1 172.09(16) . . ?
O1 Al1 N1 86.53(15) . . ?
O3 Al1 N1 97.46(15) . . ?
N2 Al1 N1 83.22(15) . . ?
C79 O1 Al1 123.6(3) . . ?
C86 O2 Al1 129.2(3) . . ?
C93 O3 Al1 122.2(3) . . ?
C100 O4 Al1 129.5(3) . . ?
C1 N1 C13 116.8(4) . . ?
C1 N1 Al1 110.1(3) . . ?
C13 N1 Al1 132.0(3) . . ?
C2 N2 C46 118.5(4) . . ?
C2 N2 Al1 111.5(3) . . ?
C46 N2 Al1 129.8(3) . . ?
C79 N3 C80 113.5(9) . . ?
C79 N3 C86 123.4(4) . . ?
C80 N3 C86 122.5(9) . . ?
C79 N3 C80' 116.4(10) . . ?
C86 N3 C80' 120.2(10) . . ?
C86 N4 C87 120.8(4) . . ?
C93 N5 C94 118.0(6) . . ?
C93 N5 C94' 116.1(8) . . ?
C93 N5 C100 124.4(4) . . ?
C94 N5 C100 117.4(6) . . ?
C94' N5 C100 119.5(8) . . ?
C100 N6 C101 123.1(4) . . ?
N1 C1 C2 118.2(4) . . ?
N1 C1 C5 133.3(4) . . ?
C2 C1 C5 108.4(4) . . ?
N2 C2 C1 116.9(4) . . ?
N2 C2 C3 134.2(4) . . ?
C1 C2 C3 108.9(4) . . ?
C12 C3 C4 118.6(4) . . ?
C12 C3 C2 136.6(4) . . ?
C4 C3 C2 104.8(4) . . ?
C9 C4 C5 123.7(4) . . ?
C9 C4 C3 123.4(4) . . ?
C5 C4 C3 112.9(4) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 C1 137.2(4) . . ?
C4 C5 C1 104.7(4) . . ?
C5 C6 C7 119.3(5) . . ?
C8 C7 C6 122.5(5) . . ?
C7 C8 C9 120.3(5) . . ?
C4 C9 C8 116.1(4) . . ?
C4 C9 C10 115.5(4) . . ?
C8 C9 C10 128.3(5) . . ?
C11 C10 C9 120.3(5) . . ?
C10 C11 C12 122.7(5) . . ?
C3 C12 C11 119.3(5) . . ?
C18 C13 C14 120.6(4) . . ?
C18 C13 N1 118.9(4) . . ?
C14 C13 N1 120.4(4) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C19 118.9(4) . . ?
C13 C14 C19 124.1(4) . . ?
C16 C15 C14 124.2(4) . . ?
C17 C16 C15 116.4(4) . . ?
C17 C16 C32 122.9(4) . . ?
C15 C16 C32 120.6(4) . . ?
C16 C17 C18 123.4(5) . . ?
C17 C18 C13 118.4(4) . . ?
C17 C18 C33 120.9(4) . . ?
C13 C18 C33 120.7(4) . . ?
C14 C19 C20 115.7(4) . . ?
C14 C19 C26 111.7(4) . . ?
C20 C19 C26 110.8(4) . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 C19 122.9(4) . . ?
C25 C20 C19 118.7(4) . . ?
C20 C21 C22 120.0(5) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 119.7(5) . . ?
C25 C24 C23 119.2(5) . . ?
C24 C25 C20 121.7(5) . . ?
C27 C26 C31 117.8(5) . . ?
C27 C26 C19 121.2(4) . . ?
C31 C26 C19 120.9(5) . . ?
C26 C27 C28 121.3(5) . . ?
C29 C28 C27 120.7(5) . . ?
C30 C29 C28 119.1(5) . . ?
C29 C30 C31 120.4(5) . . ?
C26 C31 C30 120.5(5) . . ?
C40 C33 C18 109.7(4) . . ?
C40 C33 C34 114.6(4) . . ?
C18 C33 C34 111.9(4) . . ?
C39 C34 C35 118.6(5) . . ?
C39 C34 C33 118.5(4) . . ?
C35 C34 C33 122.9(5) . . ?
C34 C35 C36 120.1(5) . . ?
C37 C36 C35 120.7(5) . . ?
C36 C37 C38 119.9(5) . . ?
C37 C38 C39 119.8(5) . . ?
C34 C39 C38 121.0(5) . . ?
C41 C40 C45 117.8(5) . . ?
C41 C40 C33 120.1(4) . . ?
C45 C40 C33 122.1(4) . . ?
C42 C41 C40 121.6(5) . . ?
C41 C42 C43 120.0(5) . . ?
C42 C43 C44 119.3(5) . . ?
C45 C44 C43 120.3(5) . . ?
C44 C45 C40 121.1(5) . . ?
C51 C46 C47 119.8(4) . . ?
C51 C46 N2 120.0(4) . . ?
C47 C46 N2 120.2(4) . . ?
C48 C47 C46 118.2(4) . . ?
C48 C47 C52 118.4(4) . . ?
C46 C47 C52 123.3(4) . . ?
C49 C48 C47 123.0(5) . . ?
C48 C49 C50 117.7(4) . . ?
C48 C49 C65 121.4(4) . . ?
C50 C49 C65 120.9(5) . . ?
C51 C50 C49 121.8(5) . . ?
C50 C51 C46 119.4(4) . . ?
C50 C51 C66 120.8(4) . . ?
C46 C51 C66 119.6(4) . . ?
C59 C52 C47 112.9(4) . . ?
C59 C52 C53 111.1(4) . . ?
C47 C52 C53 113.0(4) . . ?
C58 C53 C54 117.5(5) . . ?
C58 C53 C52 123.4(4) . . ?
C54 C53 C52 119.1(4) . . ?
C55 C54 C53 121.2(5) . . ?
C54 C55 C56 120.1(5) . . ?
C57 C56 C55 120.0(5) . . ?
C56 C57 C58 119.7(5) . . ?
C53 C58 C57 121.4(5) . . ?
C60 C59 C64 117.1(5) . . ?
C60 C59 C52 123.3(4) . . ?
C64 C59 C52 119.6(4) . . ?
C61 C60 C59 121.1(5) . . ?
C62 C61 C60 120.5(5) . . ?
C63 C62 C61 119.4(5) . . ?
C62 C63 C64 120.1(5) . . ?
C63 C64 C59 121.8(5) . . ?
C51 C66 C67 115.4(4) . . ?
C51 C66 C73 110.8(4) . . ?
C67 C66 C73 111.7(4) . . ?
C72 C67 C68 117.0(5) . . ?
C72 C67 C66 122.8(4) . . ?
C68 C67 C66 120.1(4) . . ?
C69 C68 C67 121.2(5) . . ?
C68 C69 C70 120.3(5) . . ?
C71 C70 C69 119.6(5) . . ?
C70 C71 C72 119.9(5) . . ?
C71 C72 C67 122.0(5) . . ?
C74 C73 C78 118.2(4) . . ?
C74 C73 C66 120.4(4) . . ?
C78 C73 C66 121.4(4) . . ?
C73 C74 C75 121.1(5) . . ?
C76 C75 C74 120.4(5) . . ?
C75 C76 C77 119.6(5) . . ?
C78 C77 C76 119.6(5) . . ?
C77 C78 C73 121.1(5) . . ?
O1 C79 N3 126.3(5) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 N3 121.5(10) . . ?
C85 C80 N3 117.9(10) . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C81' C80' C85' 120.0 . . ?
C81' C80' N3 118.3(11) . . ?
C85' C80' N3 120.9(11) . . ?
C82' C81' C80' 120.0 . . ?
C81' C82' C83' 120.0 . . ?
C84' C83' C82' 120.0 . . ?
C83' C84' C85' 120.0 . . ?
C84' C85' C80' 120.0 . . ?
N4 C86 O2 130.5(5) . . ?
N4 C86 N3 113.7(4) . . ?
O2 C86 N3 115.7(4) . . ?
C88 C87 C92 118.2(5) . . ?
C88 C87 N4 125.4(4) . . ?
C92 C87 N4 116.1(5) . . ?
C87 C88 C89 120.2(5) . . ?
C90 C89 C88 120.9(5) . . ?
C89 C90 C91 119.2(5) . . ?
C92 C91 C90 120.6(5) . . ?
C91 C92 C87 120.9(5) . . ?
O3 C93 N5 126.7(5) . . ?
C95 C94 C99 120.0 . . ?
C95 C94 N5 118.7(6) . . ?
C99 C94 N5 121.3(6) . . ?
C96 C95 C94 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C98 C99 C94 120.0 . . ?
C95' C94' C99' 120.0 . . ?
C95' C94' N5 120.5(10) . . ?
C99' C94' N5 119.3(10) . . ?
C96' C95' C94' 120.0 . . ?
C95' C96' C97' 120.0 . . ?
C98' C97' C96' 120.0 . . ?
C97' C98' C99' 120.0 . . ?
C98' C99' C94' 120.0 . . ?
N6 C100 O4 132.3(5) . . ?
N6 C100 N5 112.5(4) . . ?
O4 C100 N5 115.1(4) . . ?
C102 C101 C106 118.1(4) . . ?
C102 C101 N6 127.7(4) . . ?
C106 C101 N6 114.1(4) . . ?
C103 C102 C101 119.7(5) . . ?
C104 C103 C102 121.7(5) . . ?
C103 C104 C105 119.3(5) . . ?
C106 C105 C104 120.2(5) . . ?
C105 C106 C101 120.9(5) . . ?
C1S O1S C4S 110.3(6) . . ?
O1S C1S C2S 104.6(5) . . ?
C3S C2S C1S 103.0(5) . . ?
C2S C3S C4S 99.9(5) . . ?
O1S C4S C3S 105.6(5) . . ?
C4Q O1Q C1Q 111(4) . . ?
O1Q C1Q C2Q 105(4) . . ?
C3Q C2Q C1Q 101(4) . . ?
C2Q C3Q C4Q 100(4) . . ?
O1Q C4Q C3Q 101(4) . . ?
C8S O2S C5S 104.4(8) . . ?
O2S C5S C6S 103.6(11) . . ?
C5S C6S C7S 104.8(15) . . ?
C8S C7S C6S 102.6(14) . . ?
O2S C8S C7S 108.1(11) . . ?
C8Q O2Q C5Q 108.6(17) . . ?
O2Q C5Q C6Q 106(2) . . ?
C5Q C6Q C7Q 99(3) . . ?
C8Q C7Q C6Q 101(3) . . ?
O2Q C8Q C7Q 106(2) . . ?
C12S O3S C9S 109.9(11) . . ?
O3S C9S C10S 99.3(11) . . ?
C9S C10S C11S 103.8(12) . . ?
C10S C11S C12S 101.2(9) . . ?
O3S C12S C11S 106.7(10) . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albbianncophcl
_database_code_depnum_ccdc_archive 'CCDC 2364140'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_vrf_PLAT965_albbianncophcl      
;
RESPONSE: 
Increasing the number of cycles by 10 times while 
simultaneously using the recommended weight scheme 
does not lead to convergence the SHELXL WEIGHT optimization. 
Since Mean shift/esd is equal to 0.000, 
Maximum is equal to -0.001, Max. shift is equal to 0.000 and 
Max. dU is equal to 0.000, no further refinement of the structure 
was carried out.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H98 Al Cl8 N6 O4'
_chemical_formula_weight         2082.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.5264(5)
_cell_length_b                   32.4861(9)
_cell_length_c                   20.5560(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.086(3)
_cell_angle_gamma                90
_cell_volume                     10361.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9094
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.71

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             4332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.287
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.880
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            65053
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11433
_reflns_number_gt                7376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+21.6617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11433
_refine_ls_number_parameters     688
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.31965(3) 0.250000 0.0116(2) Uani 1 2 d S T P . .
Cl1 Cl 0.73601(5) 0.51125(2) 0.39653(4) 0.0369(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53260(5) 0.45642(2) 0.58500(4) 0.03076(18) Uani 1 1 d . . . . .
Cl3 Cl 0.20331(6) 0.53997(3) 0.28494(5) 0.0527(3) Uani 1 1 d . . . . .
Cl4 Cl 0.10513(5) 0.38235(3) 0.26575(5) 0.0423(2) Uani 1 1 d . . . . .
O1 O 0.56814(11) 0.32180(5) 0.32890(8) 0.0138(4) Uani 1 1 d . . . . .
O2 O 0.43101(11) 0.36056(5) 0.28704(8) 0.0142(4) Uani 1 1 d . . . . .
N1 N 0.42211(13) 0.27433(6) 0.27618(10) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.53479(14) 0.38763(6) 0.35977(10) 0.0151(5) Uani 1 1 d . . . . .
N3 N 0.41690(14) 0.42604(6) 0.33297(11) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.45864(16) 0.23796(7) 0.26457(12) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.43385(17) 0.19517(8) 0.27644(12) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.36694(18) 0.17582(8) 0.30589(12) 0.0181(6) Uani 1 1 d . . . . .
H3A H 0.321274 0.191155 0.323627 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3682(2) 0.13205(8) 0.30895(14) 0.0249(7) Uani 1 1 d . . . . .
H4A H 0.323427 0.118368 0.330636 0.030 Uiso 1 1 calc R U . . .
C5 C 0.43126(19) 0.10883(8) 0.28199(14) 0.0253(7) Uani 1 1 d . . . . .
H5A H 0.428924 0.079667 0.284745 0.030 Uiso 1 1 calc R U . . .
C6 C 0.500000 0.12797(11) 0.250000 0.0205(8) Uani 1 2 d S T P . .
C7 C 0.500000 0.17101(11) 0.250000 0.0161(8) Uani 1 2 d S T P . .
C8 C 0.33274(16) 0.27473(7) 0.29366(12) 0.0127(5) Uani 1 1 d . . . . .
C9 C 0.31252(16) 0.28460(7) 0.35792(12) 0.0134(5) Uani 1 1 d . . . . .
C10 C 0.22653(17) 0.28578(8) 0.37492(12) 0.0154(5) Uani 1 1 d . . . . .
H10A H 0.213252 0.293102 0.418166 0.019 Uiso 1 1 calc R U . . .
C11 C 0.15969(17) 0.27660(8) 0.33072(13) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.18124(16) 0.26594(8) 0.26811(12) 0.0156(5) Uani 1 1 d . . . . .
H12A H 0.136268 0.258756 0.237639 0.019 Uiso 1 1 calc R U . . .
C13 C 0.26574(16) 0.26529(7) 0.24782(12) 0.0132(5) Uani 1 1 d . . . . .
C14 C 0.38482(16) 0.29034(8) 0.40944(12) 0.0148(5) Uani 1 1 d . . . . .
H14A H 0.433500 0.303712 0.386895 0.018 Uiso 1 1 calc R U . . .
C15 C 0.41788(17) 0.24852(8) 0.43264(12) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.50529(19) 0.23955(9) 0.43273(15) 0.0267(7) Uani 1 1 d . . . . .
H16A H 0.544596 0.259848 0.418751 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5360(2) 0.20146(10) 0.45291(17) 0.0360(8) Uani 1 1 d . . . . .
H17A H 0.596075 0.195945 0.452501 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4808(2) 0.17161(9) 0.47347(15) 0.0311(7) Uani 1 1 d . . . . .
H18A H 0.502392 0.145558 0.487358 0.037 Uiso 1 1 calc R U . . .
C19 C 0.39315(19) 0.17987(9) 0.47377(13) 0.0234(6) Uani 1 1 d . . . . .
H19A H 0.354328 0.159374 0.487789 0.028 Uiso 1 1 calc R U . . .
C20 C 0.36215(18) 0.21795(8) 0.45366(13) 0.0195(6) Uani 1 1 d . . . . .
H20A H 0.302042 0.223346 0.454179 0.023 Uiso 1 1 calc R U . . .
C21 C 0.36164(16) 0.31929(8) 0.46500(13) 0.0175(6) Uani 1 1 d . . . . .
C22 C 0.37129(19) 0.30842(9) 0.53017(14) 0.0245(6) Uani 1 1 d . . . . .
H22A H 0.389749 0.281398 0.541535 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3543(2) 0.33663(10) 0.57913(15) 0.0322(7) Uani 1 1 d . . . . .
H23A H 0.361038 0.328677 0.623494 0.039 Uiso 1 1 calc R U . . .
C24 C 0.32764(19) 0.37607(10) 0.56349(15) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.317046 0.395445 0.596881 0.036 Uiso 1 1 calc R U . . .
C25 C 0.31660(18) 0.38703(9) 0.49907(15) 0.0265(7) Uani 1 1 d . . . . .
H25A H 0.297649 0.414020 0.487956 0.032 Uiso 1 1 calc R U . . .
C26 C 0.33296(18) 0.35895(8) 0.45030(14) 0.0224(6) Uani 1 1 d . . . . .
H26A H 0.324468 0.366890 0.406058 0.027 Uiso 1 1 calc R U . . .
C27 C 0.06634(17) 0.27859(9) 0.34923(13) 0.0227(6) Uani 1 1 d . . . . .
H27A H 0.037079 0.300782 0.324855 0.034 Uiso 1 1 calc R U . . .
H27B H 0.063408 0.283968 0.396006 0.034 Uiso 1 1 calc R U . . .
H27C H 0.038061 0.252316 0.338805 0.034 Uiso 1 1 calc R U . . .
C28 C 0.28038(16) 0.25609(7) 0.17566(12) 0.0137(5) Uani 1 1 d D . . . .
H28A H 0.343015 0.250032 0.171095 0.016 Uiso 1 1 calc R U . A 1
C29 C 0.2284(2) 0.21795(7) 0.15074(17) 0.0184(8) Uani 0.827(10) 1 d DG U P B 1
C30 C 0.14602(18) 0.22213(9) 0.12268(19) 0.0243(10) Uani 0.827(10) 1 d G U P B
1
H30A H 0.121766 0.248744 0.116340 0.029 Uiso 0.827(10) 1 calc R U P B 1
C31 C 0.09916(19) 0.18739(12) 0.10390(17) 0.0348(12) Uani 0.827(10) 1 d G U P B
1
H31A H 0.042879 0.190249 0.084724 0.042 Uiso 0.827(10) 1 calc R U P B 1
C32 C 0.1346(3) 0.14845(10) 0.11318(15) 0.0374(14) Uani 0.827(10) 1 d G U P B 1
H32A H 0.102611 0.124704 0.100348 0.045 Uiso 0.827(10) 1 calc R U P B 1
C33 C 0.2170(3) 0.14426(7) 0.14125(14) 0.0345(13) Uani 0.827(10) 1 d G U P B 1
H33A H 0.241231 0.117652 0.147588 0.041 Uiso 0.827(10) 1 calc R U P B 1
C34 C 0.2638(3) 0.17901(8) 0.16003(14) 0.0263(10) Uani 0.827(10) 1 d G U P B 1
H34A H 0.320120 0.176146 0.179205 0.032 Uiso 0.827(10) 1 calc R U P B 1
C29' C 0.2431(11) 0.2135(3) 0.1559(10) 0.0184(8) Uani 0.173(10) 1 d DG U P B 2
C30' C 0.1561(11) 0.2098(4) 0.1383(10) 0.0243(10) Uani 0.173(10) 1 d G U P B 2
H30B H 0.119750 0.233259 0.138600 0.029 Uiso 0.173(10) 1 calc R U P B 2
C31' C 0.1224(10) 0.1716(6) 0.1203(9) 0.0348(12) Uani 0.173(10) 1 d G U P B 2
H31B H 0.062985 0.169052 0.108294 0.042 Uiso 0.173(10) 1 calc R U P B 2
C32' C 0.1756(14) 0.1372(4) 0.1199(8) 0.0374(14) Uani 0.173(10) 1 d G U P B 2
H32B H 0.152589 0.111150 0.107557 0.045 Uiso 0.173(10) 1 calc R U P B 2
C33' C 0.2626(14) 0.1410(3) 0.1374(8) 0.0345(13) Uani 0.173(10) 1 d G U P B 2
H33B H 0.298960 0.117453 0.137126 0.041 Uiso 0.173(10) 1 calc R U P B 2
C34' C 0.2963(11) 0.1791(4) 0.1554(9) 0.0263(10) Uani 0.173(10) 1 d G U P B 2
H34B H 0.355726 0.181660 0.167433 0.032 Uiso 0.173(10) 1 calc R U P B 2
C35 C 0.25692(16) 0.29251(8) 0.13120(12) 0.0148(5) Uani 1 1 d . . . . .
C36 C 0.22001(17) 0.32848(8) 0.15283(13) 0.0198(6) Uani 1 1 d . . . . .
H36A H 0.208473 0.331390 0.197666 0.024 Uiso 1 1 calc R U . . .
C37 C 0.19939(19) 0.36059(9) 0.10995(15) 0.0251(6) Uani 1 1 d . . . . .
H37A H 0.174225 0.385125 0.125738 0.030 Uiso 1 1 calc R U . . .
C38 C 0.21548(18) 0.35677(9) 0.04463(14) 0.0244(6) Uani 1 1 d . . . . .
H38A H 0.201338 0.378535 0.015271 0.029 Uiso 1 1 calc R U . . .
C39 C 0.25257(18) 0.32079(9) 0.02227(14) 0.0235(6) Uani 1 1 d . . . . .
H39A H 0.263707 0.317852 -0.022627 0.028 Uiso 1 1 calc R U . . .
C40 C 0.27335(17) 0.28919(8) 0.06521(13) 0.0185(6) Uani 1 1 d . . . . .
H40A H 0.299239 0.264832 0.049425 0.022 Uiso 1 1 calc R U . . .
C41 C 0.58096(16) 0.35302(8) 0.36312(12) 0.0151(5) Uani 1 1 d . . . . .
H41A H 0.627628 0.352090 0.394279 0.018 Uiso 1 1 calc R U . . .
C42 C 0.56425(17) 0.42080(8) 0.40251(13) 0.0175(6) Uani 1 1 d . . . . .
C43 C 0.62564(18) 0.44758(8) 0.38022(14) 0.0203(6) Uani 1 1 d . . . . .
H43A H 0.645121 0.445712 0.337041 0.024 Uiso 1 1 calc R U . . .
C44 C 0.65795(19) 0.47732(8) 0.42305(15) 0.0242(6) Uani 1 1 d . . . . .
C45 C 0.63023(19) 0.48058(9) 0.48604(14) 0.0252(7) Uani 1 1 d . . . . .
H45A H 0.652978 0.501135 0.514687 0.030 Uiso 1 1 calc R U . . .
C46 C 0.56845(19) 0.45310(8) 0.50629(14) 0.0226(6) Uani 1 1 d . . . . .
C47 C 0.53467(18) 0.42281(8) 0.46526(13) 0.0204(6) Uani 1 1 d . . . . .
H47A H 0.492571 0.404007 0.479701 0.024 Uiso 1 1 calc R U . . .
C48 C 0.45392(16) 0.39174(7) 0.32241(12) 0.0137(5) Uani 1 1 d . . . . .
C49 C 0.33269(17) 0.43461(8) 0.30872(13) 0.0189(6) Uani 1 1 d . . . . .
C50 C 0.31107(19) 0.47631(9) 0.30610(14) 0.0252(6) Uani 1 1 d . . . . .
H50A H 0.353376 0.496621 0.316541 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2285(2) 0.48784(9) 0.28839(16) 0.0311(7) Uani 1 1 d . . . . .
C52 C 0.1640(2) 0.45952(10) 0.27493(15) 0.0311(7) Uani 1 1 d . . . . .
H52A H 0.106804 0.467939 0.263612 0.037 Uiso 1 1 calc R U . . .
C53 C 0.18608(19) 0.41879(9) 0.27861(14) 0.0267(7) Uani 1 1 d . . . . .
C54 C 0.26917(18) 0.40528(9) 0.29375(13) 0.0213(6) Uani 1 1 d . . . . .
H54A H 0.282591 0.376743 0.293931 0.026 Uiso 1 1 calc R U . . .
C1S C 0.0707(3) 0.50540(13) 0.4278(3) 0.0469(14) Uani 0.766(10) 1 d DG U P C 1
C2S C -0.0097(3) 0.50021(10) 0.3969(3) 0.0518(15) Uani 0.766(10) 1 d G U P C 1
H2SA H -0.043770 0.523557 0.385305 0.062 Uiso 0.766(10) 1 calc R U P C 1
C3S C -0.0402(2) 0.46085(15) 0.3828(3) 0.0457(13) Uani 0.766(10) 1 d G U P C 1
H3SA H -0.095150 0.457307 0.361705 0.055 Uiso 0.766(10) 1 calc R U P C 1
C4S C 0.0096(3) 0.42669(9) 0.3997(2) 0.0389(12) Uani 0.766(10) 1 d G U P C 1
H4SA H -0.011223 0.399794 0.390164 0.047 Uiso 0.766(10) 1 calc R U P C 1
C5S C 0.0900(3) 0.43188(15) 0.4307(2) 0.0440(13) Uani 0.766(10) 1 d G U P C 1
H5SA H 0.124084 0.408531 0.442224 0.053 Uiso 0.766(10) 1 calc R U P C 1
C6S C 0.1205(2) 0.4712(2) 0.44469(19) 0.0468(15) Uani 0.766(10) 1 d G U P C 1
H6SA H 0.175465 0.474781 0.465824 0.056 Uiso 0.766(10) 1 calc R U P C 1
C7S C 0.1046(6) 0.5477(2) 0.4445(4) 0.080(2) Uani 0.766(10) 1 d D U P C 1
H7SA H 0.084517 0.567304 0.411035 0.120 Uiso 0.766(10) 1 calc R U P C 1
H7SB H 0.167795 0.547117 0.446368 0.120 Uiso 0.766(10) 1 calc R U P C 1
H7SC H 0.083723 0.556144 0.486839 0.120 Uiso 0.766(10) 1 calc R U P C 1
C1Q C 0.0474(14) 0.5132(3) 0.4132(9) 0.0469(14) Uani 0.234(10) 1 d DG U P C 2
C2Q C -0.0208(12) 0.4937(6) 0.3802(10) 0.0518(15) Uani 0.234(10) 1 d G U P C 2
H2QA H -0.063852 0.509537 0.357730 0.062 Uiso 0.234(10) 1 calc R U P C 2
C3Q C -0.0261(11) 0.4510(6) 0.3801(10) 0.0457(13) Uani 0.234(10) 1 d G U P C 2
H3QA H -0.072731 0.437632 0.357519 0.055 Uiso 0.234(10) 1 calc R U P C 2
C4Q C 0.0369(12) 0.4278(3) 0.4129(9) 0.0389(12) Uani 0.234(10) 1 d G U P C 2
H4QA H 0.033268 0.398577 0.412849 0.047 Uiso 0.234(10) 1 calc R U P C 2
C5Q C 0.1051(9) 0.4473(6) 0.4459(7) 0.0440(13) Uani 0.234(10) 1 d G U P C 2
H5QA H 0.148145 0.431429 0.468391 0.053 Uiso 0.234(10) 1 calc R U P C 2
C6Q C 0.1104(10) 0.4900(6) 0.4461(7) 0.0468(15) Uani 0.234(10) 1 d G U P C 2
H6QA H 0.157025 0.503334 0.468603 0.056 Uiso 0.234(10) 1 calc R U P C 2
C7Q C 0.060(2) 0.5584(4) 0.4267(13) 0.080(2) Uani 0.234(10) 1 d D U P C 2
H7QA H 0.032052 0.574485 0.391636 0.120 Uiso 0.234(10) 1 calc R U P C 2
H7QB H 0.121953 0.564639 0.428951 0.120 Uiso 0.234(10) 1 calc R U P C 2
H7QC H 0.034825 0.565403 0.468202 0.120 Uiso 0.234(10) 1 calc R U P C 2
C8S C 0.0129(6) 0.12346(14) 0.2519(8) 0.026(2) Uani 0.425(8) 1 d DG U P D -1
C9S C -0.0664(6) 0.1057(3) 0.2355(6) 0.025(2) Uani 0.425(8) 1 d DG U P D -1
H9SA H -0.114554 0.122606 0.224260 0.030 Uiso 0.425(8) 1 calc R U P D -1
C10S C -0.0752(9) 0.0631(3) 0.2354(7) 0.027(3) Uani 0.425(8) 1 d G U P D -1
H10B H -0.129349 0.050924 0.224188 0.032 Uiso 0.425(8) 1 calc R U P D -1
C11S C -0.0047(12) 0.03830(15) 0.2518(11) 0.030(2) Uani 0.425(8) 1 d G U P D -1
H11A H -0.010729 0.009194 0.251787 0.036 Uiso 0.425(8) 1 calc R U P D -1
C12S C 0.0745(9) 0.0561(3) 0.2683(10) 0.047(4) Uani 0.425(8) 1 d G U P D -1
H12B H 0.122687 0.039146 0.279458 0.057 Uiso 0.425(8) 1 calc R U P D -1
C13S C 0.0833(6) 0.0987(3) 0.2683(8) 0.039(3) Uani 0.425(8) 1 d DG U P D -1
H13A H 0.137484 0.110829 0.279530 0.047 Uiso 0.425(8) 1 calc R U P D -1
C14S C 0.0171(7) 0.16983(17) 0.2519(6) 0.034(2) Uani 0.425(8) 1 d D U P D -1
H14B H -0.017946 0.180603 0.215148 0.051 Uiso 0.425(8) 1 calc R U P D -1
H14C H 0.077033 0.178644 0.247952 0.051 Uiso 0.425(8) 1 calc R U P D -1
H14D H -0.005061 0.180386 0.292744 0.051 Uiso 0.425(8) 1 calc R U P D -1
C8Q C 0.038(3) 0.1261(9) 0.252(2) 0.026(2) Uani 0.075(8) 1 d DG U P D -2
C9Q C -0.044(3) 0.1179(11) 0.2252(18) 0.025(2) Uani 0.075(8) 1 d DG U P D -2
H9QA H -0.077231 0.139518 0.206430 0.030 Uiso 0.075(8) 1 calc R U P D -2
C10Q C -0.076(2) 0.0779(13) 0.225(2) 0.027(3) Uani 0.075(8) 1 d G U P D -2
H10C H -0.131445 0.072313 0.206855 0.032 Uiso 0.075(8) 1 calc R U P D -2
C11Q C -0.026(3) 0.0462(10) 0.253(2) 0.030(2) Uani 0.075(8) 1 d G U P D -2
H11B H -0.048504 0.018948 0.253024 0.036 Uiso 0.075(8) 1 calc R U P D -2
C12Q C 0.055(3) 0.0545(10) 0.280(3) 0.047(4) Uani 0.075(8) 1 d G U P D -2
H12C H 0.088653 0.032788 0.298770 0.057 Uiso 0.075(8) 1 calc R U P D -2
C13Q C 0.087(2) 0.0944(11) 0.280(3) 0.039(3) Uani 0.075(8) 1 d DG U P D -2
H13B H 0.142869 0.099992 0.298346 0.047 Uiso 0.075(8) 1 calc R U P D -2
C14Q C 0.060(3) 0.1699(10) 0.270(2) 0.034(2) Uani 0.075(8) 1 d D U P D -2
H14E H 0.053520 0.187432 0.231605 0.051 Uiso 0.075(8) 1 calc R U P D -2
H14F H 0.119488 0.171311 0.287572 0.051 Uiso 0.075(8) 1 calc R U P D -2
H14G H 0.020871 0.179610 0.303514 0.051 Uiso 0.075(8) 1 calc R U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.8849(18) 2_655 ?
Al1 O2 1.8849(18) . ?
Al1 O1 1.9051(17) . ?
Al1 O1 1.9051(17) 2_655 ?
Al1 N1 1.992(2) 2_655 ?
Al1 N1 1.992(2) . ?
Cl1 C44 1.740(3) . ?
Cl2 C46 1.733(3) . ?
Cl3 C51 1.739(3) . ?
Cl4 C53 1.740(3) . ?
O1 C41 1.246(3) . ?
O2 C48 1.289(3) . ?
N1 C1 1.336(3) . ?
N1 C8 1.446(3) . ?
N2 C41 1.334(3) . ?
N2 C42 1.454(3) . ?
N2 C48 1.454(3) . ?
N3 C48 1.276(3) . ?
N3 C49 1.410(3) . ?
C1 C1 1.437(5) 2_655 ?
C1 C2 1.465(3) . ?
C2 C3 1.374(4) . ?
C2 C7 1.417(3) . ?
C3 C4 1.424(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(5) . ?
C8 C9 1.406(3) . ?
C8 C13 1.412(4) . ?
C9 C10 1.393(3) . ?
C9 C14 1.526(3) . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C27 1.513(4) . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9500 . ?
C13 C28 1.538(3) . ?
C14 C15 1.523(4) . ?
C14 C21 1.532(4) . ?
C14 H14A 1.0000 . ?
C15 C16 1.388(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.393(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C35 1.531(4) . ?
C28 C29' 1.549(5) . ?
C28 C29 1.556(3) . ?
C28 H28A 1.0000 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C30' H30B 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31B 0.9500 . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' H34B 0.9500 . ?
C35 C36 1.382(4) . ?
C35 C40 1.394(4) . ?
C36 C37 1.395(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(4) . ?
C42 C47 1.386(4) . ?
C43 C44 1.389(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(4) . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(4) . ?
C47 H47A 0.9500 . ?
C49 C50 1.396(4) . ?
C49 C54 1.398(4) . ?
C50 C51 1.372(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(5) . ?
C52 C53 1.368(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(4) . ?
C54 H54A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.507(5) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.505(7) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.508(6) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11A 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C8Q C9Q 1.3900 . ?
C8Q C13Q 1.3900 . ?
C8Q C14Q 1.508(7) . ?
C9Q C10Q 1.3900 . ?
C9Q H9QA 0.9500 . ?
C10Q C11Q 1.3900 . ?
C10Q H10C 0.9500 . ?
C11Q C12Q 1.3900 . ?
C11Q H11B 0.9500 . ?
C12Q C13Q 1.3900 . ?
C12Q H12C 0.9500 . ?
C13Q H13B 0.9500 . ?
C14Q H14E 0.9800 . ?
C14Q H14F 0.9800 . ?
C14Q H14G 0.9800 . ?

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
O2 Al1 O2 90.32(11) 2_655 . ?
O2 Al1 O1 90.68(8) 2_655 . ?
O2 Al1 O1 86.35(8) . . ?
O2 Al1 O1 86.35(8) 2_655 2_655 ?
O2 Al1 O1 90.68(8) . 2_655 ?
O1 Al1 O1 175.78(12) . 2_655 ?
O2 Al1 N1 93.01(8) 2_655 2_655 ?
O2 Al1 N1 171.86(8) . 2_655 ?
O1 Al1 N1 86.18(8) . 2_655 ?
O1 Al1 N1 96.95(8) 2_655 2_655 ?
O2 Al1 N1 171.86(8) 2_655 . ?
O2 Al1 N1 93.01(8) . . ?
O1 Al1 N1 96.95(8) . . ?
O1 Al1 N1 86.18(8) 2_655 . ?
N1 Al1 N1 84.68(12) 2_655 . ?
C41 O1 Al1 125.65(17) . . ?
C48 O2 Al1 129.24(16) . . ?
C1 N1 C8 118.0(2) . . ?
C1 N1 Al1 109.85(16) . . ?
C8 N1 Al1 131.15(16) . . ?
C41 N2 C42 115.9(2) . . ?
C41 N2 C48 123.8(2) . . ?
C42 N2 C48 119.9(2) . . ?
C48 N3 C49 122.0(2) . . ?
N1 C1 C1 117.79(14) . 2_655 ?
N1 C1 C2 133.9(2) . . ?
C1 C1 C2 108.28(14) 2_655 . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 135.6(2) . . ?
C7 C2 C1 105.3(2) . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 116.01(18) . 2_655 ?
C7 C6 C5 116.01(18) . . ?
C5 C6 C5 128.0(4) 2_655 . ?
C6 C7 C2 123.64(15) . 2_655 ?
C6 C7 C2 123.64(15) . . ?
C2 C7 C2 112.7(3) 2_655 . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 N1 119.0(2) . . ?
C13 C8 N1 121.5(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C14 120.7(2) . . ?
C8 C9 C14 119.7(2) . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C10 117.5(2) . . ?
C12 C11 C27 120.7(2) . . ?
C10 C11 C27 121.8(2) . . ?
C11 C12 C13 123.0(2) . . ?
C11 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 C28 117.8(2) . . ?
C8 C13 C28 123.7(2) . . ?
C15 C14 C9 109.8(2) . . ?
C15 C14 C21 113.6(2) . . ?
C9 C14 C21 113.9(2) . . ?
C15 C14 H14A 106.3 . . ?
C9 C14 H14A 106.3 . . ?
C21 C14 H14A 106.3 . . ?
C16 C15 C20 117.9(3) . . ?
C16 C15 C14 120.4(2) . . ?
C20 C15 C14 121.7(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C14 122.9(2) . . ?
C26 C21 C14 119.2(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C28 C13 112.7(2) . . ?
C35 C28 C29' 117.1(8) . . ?
C13 C28 C29' 111.1(8) . . ?
C35 C28 C29 108.0(2) . . ?
C13 C28 C29 112.3(2) . . ?
C35 C28 H28A 107.9 . . ?
C13 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 121.15(19) . . ?
C34 C29 C28 118.77(19) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C30' C29' C34' 120.0 . . ?
C30' C29' C28 119.8(10) . . ?
C34' C29' C28 120.2(10) . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30B 120.0 . . ?
C29' C30' H30B 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31B 120.0 . . ?
C32' C31' H31B 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C33' C34' C29' 120.0 . . ?
C33' C34' H34B 120.0 . . ?
C29' C34' H34B 120.0 . . ?
C36 C35 C40 118.1(2) . . ?
C36 C35 C28 123.6(2) . . ?
C40 C35 C28 118.2(2) . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40A 119.5 . . ?
C35 C40 H40A 119.5 . . ?
O1 C41 N2 125.6(2) . . ?
O1 C41 H41A 117.2 . . ?
N2 C41 H41A 117.2 . . ?
C43 C42 C47 122.4(2) . . ?
C43 C42 N2 118.2(2) . . ?
C47 C42 N2 119.3(2) . . ?
C42 C43 C44 117.8(3) . . ?
C42 C43 H43A 121.1 . . ?
C44 C43 H43A 121.1 . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 Cl1 119.3(2) . . ?
C43 C44 Cl1 118.8(2) . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
C45 C46 C47 121.7(3) . . ?
C45 C46 Cl2 119.3(2) . . ?
C47 C46 Cl2 119.0(2) . . ?
C42 C47 C46 117.9(3) . . ?
C42 C47 H47A 121.0 . . ?
C46 C47 H47A 121.0 . . ?
N3 C48 O2 131.7(2) . . ?
N3 C48 N2 112.1(2) . . ?
O2 C48 N2 116.2(2) . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 N3 115.1(2) . . ?
C54 C49 N3 125.5(2) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C50 C51 C52 122.4(3) . . ?
C50 C51 Cl3 118.9(3) . . ?
C52 C51 Cl3 118.7(2) . . ?
C53 C52 C51 117.0(3) . . ?
C53 C52 H52A 121.5 . . ?
C51 C52 H52A 121.5 . . ?
C52 C53 C54 123.2(3) . . ?
C52 C53 Cl4 118.1(2) . . ?
C54 C53 Cl4 118.7(2) . . ?
C53 C54 C49 118.5(3) . . ?
C53 C54 H54A 120.8 . . ?
C49 C54 H54A 120.8 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.0(4) . . ?
C6S C1S C7S 118.9(4) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 128.9(16) . . ?
C6Q C1Q C7Q 110.7(16) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 117.0(6) . . ?
C13S C8S C14S 123.0(6) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11A 120.0 . . ?
C12S C11S H11A 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C8S C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C9Q C8Q C13Q 120.0 . . ?
C9Q C8Q C14Q 118.3(9) . . ?
C13Q C8Q C14Q 119.0(10) . . ?
C10Q C9Q C8Q 120.0 . . ?
C10Q C9Q H9QA 120.0 . . ?
C8Q C9Q H9QA 120.0 . . ?
C9Q C10Q C11Q 120.0 . . ?
C9Q C10Q H10C 120.0 . . ?
C11Q C10Q H10C 120.0 . . ?
C12Q C11Q C10Q 120.0 . . ?
C12Q C11Q H11B 120.0 . . ?
C10Q C11Q H11B 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C11Q C12Q H12C 120.0 . . ?
C13Q C12Q H12C 120.0 . . ?
C12Q C13Q C8Q 120.0 . . ?
C12Q C13Q H13B 120.0 . . ?
C8Q C13Q H13B 120.0 . . ?
C8Q C14Q H14E 109.5 . . ?
C8Q C14Q H14F 109.5 . . ?
H14E C14Q H14F 109.5 . . ?
C8Q C14Q H14G 109.5 . . ?
H14E C14Q H14G 109.5 . . ?
H14F C14Q H14G 109.5 . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.068



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianocntbu1
_database_code_depnum_ccdc_archive 'CCDC 2364141'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H65 Al N4 O2.50'
_chemical_formula_weight         765.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.8354(4)
_cell_length_b                   10.1426(2)
_cell_length_c                   44.3154(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.485(2)
_cell_angle_gamma                90
_cell_volume                     8839.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14630
_cell_measurement_theta_min      2.3900
_cell_measurement_theta_max      30.8850

_exptl_crystal_description       rhombus
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.937
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            87011
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13497
_reflns_number_gt                8269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+10.4713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13497
_refine_ls_number_parameters     604
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33747(3) 0.28455(5) 0.62584(2) 0.02170(12) Uani 1 1 d . . . . .
O1 O 0.33240(7) 0.46662(13) 0.61548(3) 0.0302(3) Uani 1 1 d D . . . .
O2 O 0.30789(6) 0.10879(12) 0.63126(3) 0.0260(3) Uani 1 1 d D . . . .
N1 N 0.42081(7) 0.23538(14) 0.60745(3) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.40320(7) 0.30227(14) 0.66362(3) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.27687(9) 0.32543(18) 0.58568(4) 0.0273(4) Uani 0.8277(12) 1 d D U P A 1
N4 N 0.25305(9) 0.27398(18) 0.64839(4) 0.0250(4) Uani 0.8277(12) 1 d D U P A 1
N3' N 0.2553(4) 0.3776(8) 0.64057(18) 0.0273(4) Uani 0.1723(12) 1 d D U P A 2
N4' N 0.2716(4) 0.2041(8) 0.58979(15) 0.0250(4) Uani 0.1723(12) 1 d D U P A 2
C1 C 0.47561(9) 0.23639(17) 0.62816(4) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.46606(8) 0.27357(17) 0.65852(4) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.53240(8) 0.27094(17) 0.67760(4) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.57976(9) 0.22917(17) 0.65790(4) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.54785(9) 0.20754(18) 0.62770(4) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.58803(10) 0.1705(2) 0.60606(5) 0.0326(4) Uani 1 1 d . . . . .
H6A H 0.568707 0.155289 0.585591 0.039 Uiso 1 1 calc R U . . .
C7 C 0.65894(10) 0.1554(2) 0.61500(5) 0.0386(5) Uani 1 1 d . . . . .
H7A H 0.686700 0.129924 0.600072 0.046 Uiso 1 1 calc R U . . .
C8 C 0.68912(10) 0.1760(2) 0.64422(5) 0.0351(5) Uani 1 1 d . . . . .
H8A H 0.736803 0.164400 0.649186 0.042 Uiso 1 1 calc R U . . .
C9 C 0.64910(9) 0.21461(19) 0.66716(4) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.67232(10) 0.24398(19) 0.69814(4) 0.0319(4) Uani 1 1 d . . . . .
H10A H 0.719177 0.235338 0.705690 0.038 Uiso 1 1 calc R U . . .
C11 C 0.62724(10) 0.28467(19) 0.71710(4) 0.0293(4) Uani 1 1 d . . . . .
H11A H 0.644017 0.304235 0.737680 0.035 Uiso 1 1 calc R U . . .
C12 C 0.55633(9) 0.29902(17) 0.70740(4) 0.0254(4) Uani 1 1 d . . . . .
H12A H 0.526355 0.327271 0.721168 0.030 Uiso 1 1 calc R U . . .
C13 C 0.42960(9) 0.19250(18) 0.57727(4) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.44103(9) 0.28680(19) 0.55528(4) 0.0274(4) Uani 1 1 d . . . . .
C15 C 0.44946(10) 0.2429(2) 0.52624(4) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.457653 0.305193 0.511120 0.041 Uiso 1 1 calc R U . . .
C16 C 0.44609(11) 0.1099(2) 0.51900(4) 0.0364(5) Uani 1 1 d . . . . .
H16A H 0.450789 0.081740 0.498935 0.044 Uiso 1 1 calc R U . . .
C17 C 0.43592(10) 0.0188(2) 0.54098(4) 0.0331(4) Uani 1 1 d . . . . .
H17A H 0.434415 -0.072197 0.535905 0.040 Uiso 1 1 calc R U . . .
C18 C 0.42776(9) 0.05700(19) 0.57061(4) 0.0275(4) Uani 1 1 d . . . . .
C19 C 0.44692(11) 0.4329(2) 0.56277(4) 0.0340(4) Uani 1 1 d . . . . .
H19A H 0.428269 0.447826 0.582400 0.041 Uiso 1 1 calc R U . . .
C20 C 0.40700(13) 0.5185(2) 0.53853(5) 0.0476(6) Uani 1 1 d . . . . .
H20A H 0.360118 0.486300 0.534478 0.071 Uiso 1 1 calc R U . . .
H20B H 0.428241 0.514492 0.519781 0.071 Uiso 1 1 calc R U . . .
H20C H 0.406929 0.609914 0.545699 0.071 Uiso 1 1 calc R U . . .
C21 C 0.52157(12) 0.4762(2) 0.56704(6) 0.0513(6) Uani 1 1 d . . . . .
H21A H 0.546818 0.425433 0.583626 0.077 Uiso 1 1 calc R U . . .
H21B H 0.524427 0.570314 0.572034 0.077 Uiso 1 1 calc R U . . .
H21C H 0.541202 0.460482 0.548177 0.077 Uiso 1 1 calc R U . . .
C22 C 0.41810(10) -0.04822(19) 0.59419(4) 0.0318(4) Uani 1 1 d . . . . .
H22A H 0.412139 -0.002345 0.613639 0.038 Uiso 1 1 calc R U . . .
C23 C 0.35490(12) -0.1325(2) 0.58500(5) 0.0441(5) Uani 1 1 d . . . . .
H23A H 0.314328 -0.076472 0.583245 0.066 Uiso 1 1 calc R U . . .
H23B H 0.351590 -0.200317 0.600491 0.066 Uiso 1 1 calc R U . . .
H23C H 0.358246 -0.174798 0.565365 0.066 Uiso 1 1 calc R U . . .
C24 C 0.48116(12) -0.1361(2) 0.60027(6) 0.0479(6) Uani 1 1 d . . . . .
H24A H 0.520922 -0.081636 0.607311 0.072 Uiso 1 1 calc R U . . .
H24B H 0.488515 -0.181570 0.581460 0.072 Uiso 1 1 calc R U . . .
H24C H 0.474397 -0.201272 0.615914 0.072 Uiso 1 1 calc R U . . .
C25 C 0.39406(8) 0.34126(17) 0.69395(4) 0.0212(3) Uani 1 1 d . . . . .
C26 C 0.40024(9) 0.47514(17) 0.70203(4) 0.0241(4) Uani 1 1 d . . . . .
C27 C 0.39274(10) 0.51027(19) 0.73182(4) 0.0297(4) Uani 1 1 d . . . . .
H27A H 0.396749 0.600297 0.737701 0.036 Uiso 1 1 calc R U . . .
C28 C 0.37959(10) 0.4169(2) 0.75296(4) 0.0333(4) Uani 1 1 d . . . . .
H28A H 0.374590 0.442818 0.773150 0.040 Uiso 1 1 calc R U . . .
C29 C 0.37372(10) 0.28554(19) 0.74470(4) 0.0296(4) Uani 1 1 d . . . . .
H29A H 0.364970 0.221713 0.759388 0.035 Uiso 1 1 calc R U . . .
C30 C 0.38043(9) 0.24527(17) 0.71521(4) 0.0241(4) Uani 1 1 d . . . . .
C31 C 0.41612(10) 0.58132(18) 0.67985(4) 0.0287(4) Uani 1 1 d . . . . .
H31A H 0.420377 0.538244 0.659887 0.034 Uiso 1 1 calc R U . . .
C32 C 0.35908(10) 0.6834(2) 0.67475(5) 0.0360(5) Uani 1 1 d . . . . .
H32A H 0.316669 0.639834 0.666318 0.054 Uiso 1 1 calc R U . . .
H32B H 0.370870 0.750763 0.660482 0.054 Uiso 1 1 calc R U . . .
H32C H 0.353117 0.724956 0.694191 0.054 Uiso 1 1 calc R U . . .
C33 C 0.48347(11) 0.6495(2) 0.69094(6) 0.0436(5) Uani 1 1 d . . . . .
H33A H 0.520498 0.584917 0.692167 0.065 Uiso 1 1 calc R U . . .
H33B H 0.481400 0.687614 0.711114 0.065 Uiso 1 1 calc R U . . .
H33C H 0.491738 0.719563 0.676651 0.065 Uiso 1 1 calc R U . . .
C34 C 0.37452(9) 0.09995(18) 0.70706(4) 0.0262(4) Uani 1 1 d . . . . .
H34A H 0.371755 0.092331 0.684438 0.031 Uiso 1 1 calc R U . . .
C35 C 0.31020(10) 0.0377(2) 0.71659(5) 0.0348(4) Uani 1 1 d . . . . .
H35A H 0.270365 0.088959 0.708056 0.052 Uiso 1 1 calc R U . . .
H35B H 0.313348 0.037222 0.738847 0.052 Uiso 1 1 calc R U . . .
H35C H 0.305745 -0.053043 0.708978 0.052 Uiso 1 1 calc R U . . .
C36 C 0.43804(10) 0.0246(2) 0.72122(5) 0.0351(4) Uani 1 1 d . . . . .
H36A H 0.478242 0.060253 0.713360 0.053 Uiso 1 1 calc R U . . .
H36B H 0.433097 -0.069049 0.715918 0.053 Uiso 1 1 calc R U . . .
H36C H 0.443303 0.034424 0.743397 0.053 Uiso 1 1 calc R U . . .
C37 C 0.29145(11) 0.4472(2) 0.59152(5) 0.0309(5) Uani 0.8277(12) 1 d D U P A 1
H37A H 0.272891 0.517217 0.578806 0.037 Uiso 0.8277(12) 1 calc R U P A 1
C38 C 0.22721(11) 0.2782(2) 0.56003(5) 0.0322(5) Uani 0.8277(12) 1 d D U P A 1
C39 C 0.19409(14) 0.3906(3) 0.54102(6) 0.0470(7) Uani 0.8277(12) 1 d D U P A 1
H39A H 0.229061 0.441153 0.532367 0.071 Uiso 0.8277(12) 1 calc R U P A 1
H39B H 0.170321 0.448404 0.553878 0.071 Uiso 0.8277(12) 1 calc R U P A 1
H39C H 0.161466 0.354969 0.524529 0.071 Uiso 0.8277(12) 1 calc R U P A 1
C40 C 0.17269(13) 0.1969(3) 0.57271(6) 0.0420(6) Uani 0.8277(12) 1 d D U P A 1
H40A H 0.148658 0.252429 0.585930 0.063 Uiso 0.8277(12) 1 calc R U P A 1
H40B H 0.194052 0.122706 0.584479 0.063 Uiso 0.8277(12) 1 calc R U P A 1
H40C H 0.140318 0.163333 0.555870 0.063 Uiso 0.8277(12) 1 calc R U P A 1
C41 C 0.26496(13) 0.1886(3) 0.54019(6) 0.0414(6) Uani 0.8277(12) 1 d D U P A 1
H41A H 0.300370 0.239302 0.531887 0.062 Uiso 0.8277(12) 1 calc R U P A 1
H41B H 0.232838 0.153501 0.523442 0.062 Uiso 0.8277(12) 1 calc R U P A 1
H41C H 0.285889 0.115549 0.552504 0.062 Uiso 0.8277(12) 1 calc R U P A 1
C42 C 0.25654(11) 0.1488(2) 0.64394(5) 0.0270(4) Uani 0.8277(12) 1 d D U P A 1
H42A H 0.223332 0.089548 0.649634 0.032 Uiso 0.8277(12) 1 calc R U P A 1
C43 C 0.19554(11) 0.3388(2) 0.66094(6) 0.0321(6) Uani 0.8277(12) 1 d D U P A 1
C44 C 0.17053(16) 0.4513(3) 0.63976(6) 0.0498(7) Uani 0.8277(12) 1 d D U P A 1
H44A H 0.153090 0.415817 0.619685 0.075 Uiso 0.8277(12) 1 calc R U P A 1
H44B H 0.208232 0.511829 0.637813 0.075 Uiso 0.8277(12) 1 calc R U P A 1
H44C H 0.134129 0.498828 0.648114 0.075 Uiso 0.8277(12) 1 calc R U P A 1
C45 C 0.22031(19) 0.3948(3) 0.69234(7) 0.0332(6) Uani 0.8277(12) 1 d D U P A 1
H45A H 0.235583 0.322657 0.706272 0.050 Uiso 0.8277(12) 1 calc R U P A 1
H45B H 0.183059 0.442369 0.700035 0.050 Uiso 0.8277(12) 1 calc R U P A 1
H45C H 0.258207 0.455500 0.690892 0.050 Uiso 0.8277(12) 1 calc R U P A 1
C46 C 0.13774(15) 0.2412(3) 0.66360(8) 0.0574(9) Uani 0.8277(12) 1 d D U P A 1
H46A H 0.121161 0.205703 0.643425 0.086 Uiso 0.8277(12) 1 calc R U P A 1
H46B H 0.100526 0.286576 0.671847 0.086 Uiso 0.8277(12) 1 calc R U P A 1
H46C H 0.154525 0.168937 0.677215 0.086 Uiso 0.8277(12) 1 calc R U P A 1
C37' C 0.2742(3) 0.4756(9) 0.6251(2) 0.0309(5) Uani 0.1723(12) 1 d D U P A 2
H37B H 0.246200 0.551255 0.621006 0.037 Uiso 0.1723(12) 1 calc R U P A 2
C38' C 0.1925(4) 0.3732(11) 0.6556(2) 0.0322(5) Uani 0.1723(12) 1 d D U P A 2
C39' C 0.1695(7) 0.2300(10) 0.6553(3) 0.0470(7) Uani 0.1723(12) 1 d D U P A 2
H39D H 0.135478 0.214706 0.637515 0.071 Uiso 0.1723(12) 1 calc R U P A 2
H39E H 0.149427 0.211172 0.673897 0.071 Uiso 0.1723(12) 1 calc R U P A 2
H39F H 0.208623 0.172086 0.654241 0.071 Uiso 0.1723(12) 1 calc R U P A 2
C40' C 0.1345(7) 0.4585(11) 0.6408(3) 0.0420(6) Uani 0.1723(12) 1 d D U P A 2
H40D H 0.125635 0.438179 0.619037 0.063 Uiso 0.1723(12) 1 calc R U P A 2
H40E H 0.146854 0.551725 0.643513 0.063 Uiso 0.1723(12) 1 calc R U P A 2
H40F H 0.093548 0.440706 0.650347 0.063 Uiso 0.1723(12) 1 calc R U P A 2
C41' C 0.2127(12) 0.4166(17) 0.6884(3) 0.0414(6) Uani 0.1723(12) 1 d D U P A 2
H41D H 0.232088 0.505583 0.688749 0.062 Uiso 0.1723(12) 1 calc R U P A 2
H41E H 0.246559 0.355352 0.698571 0.062 Uiso 0.1723(12) 1 calc R U P A 2
H41F H 0.172443 0.416924 0.699117 0.062 Uiso 0.1723(12) 1 calc R U P A 2
C42' C 0.2680(4) 0.1009(9) 0.60643(14) 0.0270(4) Uani 0.1723(12) 1 d D U P A 2
H42B H 0.239146 0.027752 0.600824 0.032 Uiso 0.1723(12) 1 calc R U P A 2
C43' C 0.2294(4) 0.2210(8) 0.55975(16) 0.0321(6) Uani 0.1723(12) 1 d D U P A 2
C44' C 0.1628(5) 0.2836(13) 0.5657(3) 0.0498(7) Uani 0.1723(12) 1 d D U P A 2
H44D H 0.146032 0.239061 0.582927 0.075 Uiso 0.1723(12) 1 calc R U P A 2
H44E H 0.129124 0.274789 0.547577 0.075 Uiso 0.1723(12) 1 calc R U P A 2
H44F H 0.170145 0.377192 0.570545 0.075 Uiso 0.1723(12) 1 calc R U P A 2
C45' C 0.2660(5) 0.3150(10) 0.5406(2) 0.0332(6) Uani 0.1723(12) 1 d D U P A 2
H45D H 0.305571 0.270514 0.534080 0.050 Uiso 0.1723(12) 1 calc R U P A 2
H45E H 0.281066 0.392995 0.552651 0.050 Uiso 0.1723(12) 1 calc R U P A 2
H45F H 0.234942 0.341970 0.522599 0.050 Uiso 0.1723(12) 1 calc R U P A 2
C46' C 0.2166(7) 0.0919(10) 0.5426(3) 0.0574(9) Uani 0.1723(12) 1 d D U P A 2
H46D H 0.258075 0.038397 0.545305 0.086 Uiso 0.1723(12) 1 calc R U P A 2
H46E H 0.203492 0.110051 0.520947 0.086 Uiso 0.1723(12) 1 calc R U P A 2
H46F H 0.179852 0.043799 0.550619 0.086 Uiso 0.1723(12) 1 calc R U P A 2
O1S O 0.2619(13) 0.754(3) 0.5045(5) 0.084(4) Uani 0.348(3) 1 d D U P B -1
C1S C 0.2007(11) 0.815(2) 0.5093(5) 0.156(10) Uani 0.348(3) 1 d D U P B -1
H1SA H 0.167855 0.811710 0.490446 0.188 Uiso 0.348(3) 1 calc R U P B -1
H1SB H 0.208791 0.907930 0.515210 0.188 Uiso 0.348(3) 1 calc R U P B -1
C2S C 0.1738(11) 0.741(2) 0.5340(5) 0.144(7) Uani 0.348(3) 1 d D U P B -1
H2SA H 0.149573 0.801573 0.546055 0.216 Uiso 0.348(3) 1 calc R U P B -1
H2SB H 0.211511 0.699803 0.547214 0.216 Uiso 0.348(3) 1 calc R U P B -1
H2SC H 0.142391 0.672228 0.525201 0.216 Uiso 0.348(3) 1 calc R U P B -1
C3S C 0.2940(4) 0.8449(8) 0.4872(2) 0.0424(17) Uani 0.348(3) 1 d D U P B -1
H3SA H 0.313375 0.918970 0.500099 0.051 Uiso 0.348(3) 1 calc R U P B -1
H3SB H 0.261503 0.880577 0.470343 0.051 Uiso 0.348(3) 1 calc R U P B -1
C4S C 0.3485(5) 0.7678(13) 0.4754(3) 0.054(2) Uani 0.348(3) 1 d D U P B -1
H4SA H 0.375373 0.826362 0.464028 0.080 Uiso 0.348(3) 1 calc R U P B -1
H4SB H 0.327992 0.698111 0.461871 0.080 Uiso 0.348(3) 1 calc R U P B -1
H4SC H 0.378009 0.728190 0.492428 0.080 Uiso 0.348(3) 1 calc R U P B -1
O1Q O 0.261(3) 0.775(7) 0.5031(11) 0.084(4) Uani 0.152(3) 1 d D U P B -2
C1Q C 0.213(2) 0.712(3) 0.5191(10) 0.156(10) Uani 0.152(3) 1 d D U P B -2
H1QA H 0.236418 0.654317 0.535363 0.188 Uiso 0.152(3) 1 calc R U P B -2
H1QB H 0.181081 0.657813 0.505269 0.188 Uiso 0.152(3) 1 calc R U P B -2
C2Q C 0.178(2) 0.824(4) 0.5320(12) 0.144(7) Uani 0.152(3) 1 d D U P B -2
H2QA H 0.132315 0.797663 0.535059 0.216 Uiso 0.152(3) 1 calc R U P B -2
H2QB H 0.176104 0.898873 0.517867 0.216 Uiso 0.152(3) 1 calc R U P B -2
H2QC H 0.203888 0.850056 0.551537 0.216 Uiso 0.152(3) 1 calc R U P B -2
C3Q C 0.2937(8) 0.7678(18) 0.4770(4) 0.0424(17) Uani 0.152(3) 1 d D U P B -2
H3QA H 0.271792 0.834121 0.462507 0.051 Uiso 0.152(3) 1 calc R U P B -2
H3QB H 0.282786 0.680356 0.467714 0.051 Uiso 0.152(3) 1 calc R U P B -2
C4Q C 0.3683(8) 0.786(3) 0.4780(7) 0.054(2) Uani 0.152(3) 1 d D U P B -2
H4QA H 0.384893 0.731391 0.462265 0.080 Uiso 0.152(3) 1 calc R U P B -2
H4QB H 0.391115 0.759707 0.498046 0.080 Uiso 0.152(3) 1 calc R U P B -2
H4QC H 0.378177 0.878903 0.474337 0.080 Uiso 0.152(3) 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.9017(14) . ?
Al1 O1 1.9023(14) . ?
Al1 N2 1.9914(15) . ?
Al1 N1 1.9992(15) . ?
Al1 N3 2.0559(18) . ?
Al1 N4 2.0614(17) . ?
Al1 N3' 2.062(8) . ?
Al1 N4' 2.093(7) . ?
Al1 C37' 2.307(8) . ?
Al1 C42 2.335(2) . ?
Al1 C37 2.347(2) . ?
Al1 C42' 2.408(7) . ?
O1 C37 1.266(2) . ?
O1 C37' 1.286(4) . ?
O2 C42' 1.271(4) . ?
O2 C42 1.291(2) . ?
N1 C1 1.328(2) . ?
N1 C13 1.439(2) . ?
N2 C2 1.328(2) . ?
N2 C25 1.435(2) . ?
N3 C37 1.287(3) . ?
N3 C38 1.483(2) . ?
N4 C42 1.288(3) . ?
N4 C43 1.486(2) . ?
N3' C37' 1.290(5) . ?
N3' C38' 1.487(4) . ?
N4' C42' 1.288(5) . ?
N4' C43' 1.487(4) . ?
C1 C2 1.433(2) . ?
C1 C5 1.465(2) . ?
C2 C3 1.469(2) . ?
C3 C12 1.373(2) . ?
C3 C4 1.428(2) . ?
C4 C9 1.391(2) . ?
C4 C5 1.421(2) . ?
C5 C6 1.377(2) . ?
C6 C7 1.419(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.422(3) . ?
C10 C11 1.368(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.424(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.392(2) . ?
C14 C19 1.520(3) . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.523(3) . ?
C19 C20 1.521(3) . ?
C19 C21 1.532(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(3) . ?
C22 C24 1.531(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.405(2) . ?
C25 C26 1.406(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.518(2) . ?
C27 C28 1.381(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(2) . ?
C29 H29A 0.9500 . ?
C30 C34 1.518(2) . ?
C31 C33 1.527(3) . ?
C31 C32 1.528(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(3) . ?
C34 C36 1.536(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9500 . ?
C38 C39 1.516(3) . ?
C38 C40 1.524(3) . ?
C38 C41 1.527(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9500 . ?
C43 C44 1.519(3) . ?
C43 C45 1.524(3) . ?
C43 C46 1.531(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C37' H37B 0.9500 . ?
C38' C40' 1.519(5) . ?
C38' C39' 1.522(5) . ?
C38' C41' 1.523(5) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42B 0.9500 . ?
C43' C46' 1.518(5) . ?
C43' C44' 1.521(5) . ?
C43' C45' 1.523(5) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
O1S C3S 1.401(18) . ?
O1S C1S 1.402(18) . ?
C1S C2S 1.485(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.485(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1Q C3Q 1.402(18) . ?
O1Q C1Q 1.403(18) . ?
C1Q C2Q 1.490(10) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C2Q H2QA 0.9800 . ?
C2Q H2QB 0.9800 . ?
C2Q H2QC 0.9800 . ?
C3Q C4Q 1.486(10) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?

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
O2 Al1 O1 158.90(6) . . ?
O2 Al1 N2 99.06(6) . . ?
O1 Al1 N2 97.09(6) . . ?
O2 Al1 N1 95.89(6) . . ?
O1 Al1 N1 99.46(6) . . ?
N2 Al1 N1 83.08(6) . . ?
O2 Al1 N3 98.23(7) . . ?
O1 Al1 N3 65.72(7) . . ?
N2 Al1 N3 162.63(7) . . ?
N1 Al1 N3 96.82(7) . . ?
O2 Al1 N4 66.84(6) . . ?
O1 Al1 N4 98.44(7) . . ?
N2 Al1 N4 94.67(6) . . ?
N1 Al1 N4 162.10(7) . . ?
N3 Al1 N4 90.57(7) . . ?
O2 Al1 N3' 96.9(2) . . ?
O1 Al1 N3' 67.2(2) . . ?
N2 Al1 N3' 98.7(2) . . ?
N1 Al1 N3' 166.7(2) . . ?
O2 Al1 N4' 63.8(2) . . ?
O1 Al1 N4' 100.7(2) . . ?
N2 Al1 N4' 162.2(2) . . ?
N1 Al1 N4' 93.4(2) . . ?
N3' Al1 N4' 88.8(3) . . ?
O2 Al1 C37' 127.80(18) . . ?
O1 Al1 C37' 33.87(15) . . ?
N2 Al1 C37' 103.4(3) . . ?
N1 Al1 C37' 132.94(16) . . ?
N3' Al1 C37' 33.77(14) . . ?
N4' Al1 C37' 91.8(3) . . ?
O2 Al1 C42 33.56(6) . . ?
O1 Al1 C42 129.66(7) . . ?
N2 Al1 C42 99.71(7) . . ?
N1 Al1 C42 129.42(7) . . ?
N3 Al1 C42 93.76(8) . . ?
N4 Al1 C42 33.34(7) . . ?
O2 Al1 C37 129.83(7) . . ?
O1 Al1 C37 32.57(6) . . ?
N2 Al1 C37 129.65(7) . . ?
N1 Al1 C37 100.58(7) . . ?
N3 Al1 C37 33.17(7) . . ?
N4 Al1 C37 94.52(8) . . ?
C42 Al1 C37 114.23(8) . . ?
O2 Al1 C42' 31.61(14) . . ?
O1 Al1 C42' 130.92(17) . . ?
N2 Al1 C42' 130.65(15) . . ?
N1 Al1 C42' 97.2(2) . . ?
N3' Al1 C42' 91.6(3) . . ?
N4' Al1 C42' 32.30(14) . . ?
C37' Al1 C42' 111.1(3) . . ?
C37 O1 Al1 93.42(13) . . ?
C37' O1 Al1 90.6(4) . . ?
C42' O2 Al1 96.7(4) . . ?
C42 O2 Al1 91.94(12) . . ?
C1 N1 C13 117.22(14) . . ?
C1 N1 Al1 111.24(11) . . ?
C13 N1 Al1 131.39(11) . . ?
C2 N2 C25 117.11(14) . . ?
C2 N2 Al1 111.32(11) . . ?
C25 N2 Al1 131.56(11) . . ?
C37 N3 C38 124.98(19) . . ?
C37 N3 Al1 85.93(13) . . ?
C38 N3 Al1 148.57(15) . . ?
C42 N4 C43 123.55(19) . . ?
C42 N4 Al1 85.05(13) . . ?
C43 N4 Al1 150.46(16) . . ?
C37' N3' C38' 125.3(7) . . ?
C37' N3' Al1 83.6(5) . . ?
C38' N3' Al1 150.5(7) . . ?
C42' N4' C43' 122.6(7) . . ?
C42' N4' Al1 87.5(4) . . ?
C43' N4' Al1 149.4(6) . . ?
N1 C1 C2 117.02(15) . . ?
N1 C1 C5 134.63(16) . . ?
C2 C1 C5 108.35(15) . . ?
N2 C2 C1 117.33(15) . . ?
N2 C2 C3 134.14(15) . . ?
C1 C2 C3 108.52(14) . . ?
C12 C3 C4 118.49(16) . . ?
C12 C3 C2 136.16(16) . . ?
C4 C3 C2 105.35(14) . . ?
C9 C4 C5 124.27(16) . . ?
C9 C4 C3 123.74(16) . . ?
C5 C4 C3 111.97(15) . . ?
C6 C5 C4 118.11(17) . . ?
C6 C5 C1 136.07(17) . . ?
C4 C5 C1 105.80(14) . . ?
C5 C6 C7 118.52(18) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.88(18) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 120.07(18) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C10 116.47(17) . . ?
C4 C9 C8 116.14(17) . . ?
C10 C9 C8 127.35(17) . . ?
C11 C10 C9 120.07(17) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 122.98(17) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.25(17) . . ?
C3 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C14 C13 C18 121.48(16) . . ?
C14 C13 N1 119.30(16) . . ?
C18 C13 N1 119.22(16) . . ?
C15 C14 C13 118.25(18) . . ?
C15 C14 C19 119.91(17) . . ?
C13 C14 C19 121.80(16) . . ?
C16 C15 C14 121.14(19) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 119.76(17) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 121.63(19) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 117.71(18) . . ?
C17 C18 C22 119.38(17) . . ?
C13 C18 C22 122.90(16) . . ?
C14 C19 C20 112.58(17) . . ?
C14 C19 C21 110.59(17) . . ?
C20 C19 C21 109.24(19) . . ?
C14 C19 H19A 108.1 . . ?
C20 C19 H19A 108.1 . . ?
C21 C19 H19A 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.41(17) . . ?
C18 C22 C24 110.83(17) . . ?
C23 C22 C24 110.14(18) . . ?
C18 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
C24 C22 H22A 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.09(15) . . ?
C30 C25 N2 119.73(15) . . ?
C26 C25 N2 119.16(15) . . ?
C27 C26 C25 118.14(16) . . ?
C27 C26 C31 119.24(16) . . ?
C25 C26 C31 122.60(15) . . ?
C28 C27 C26 121.34(17) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C29 119.88(17) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C30 121.10(17) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 118.45(16) . . ?
C29 C30 C34 119.62(16) . . ?
C25 C30 C34 121.91(15) . . ?
C26 C31 C33 111.05(16) . . ?
C26 C31 C32 111.34(16) . . ?
C33 C31 C32 109.92(16) . . ?
C26 C31 H31A 108.1 . . ?
C33 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.09(15) . . ?
C30 C34 C36 110.63(15) . . ?
C35 C34 C36 110.52(16) . . ?
C30 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 N3 114.9(2) . . ?
O1 C37 Al1 54.01(10) . . ?
N3 C37 Al1 60.90(12) . . ?
O1 C37 H37A 122.6 . . ?
N3 C37 H37A 122.6 . . ?
Al1 C37 H37A 176.0 . . ?
N3 C38 C39 112.3(2) . . ?
N3 C38 C40 108.94(18) . . ?
C39 C38 C40 109.6(2) . . ?
N3 C38 C41 107.88(18) . . ?
C39 C38 C41 109.7(2) . . ?
C40 C38 C41 108.4(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 O2 115.97(19) . . ?
N4 C42 Al1 61.61(12) . . ?
O2 C42 Al1 54.50(10) . . ?
N4 C42 H42A 122.0 . . ?
O2 C42 H42A 122.0 . . ?
Al1 C42 H42A 174.9 . . ?
N4 C43 C44 107.81(19) . . ?
N4 C43 C45 109.6(2) . . ?
C44 C43 C45 108.9(2) . . ?
N4 C43 C46 111.2(2) . . ?
C44 C43 C46 110.2(2) . . ?
C45 C43 C46 109.1(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C37' N3' 117.2(7) . . ?
O1 C37' Al1 55.5(3) . . ?
N3' C37' Al1 62.6(5) . . ?
O1 C37' H37B 121.4 . . ?
N3' C37' H37B 121.4 . . ?
Al1 C37' H37B 169.7 . . ?
N3' C38' C40' 114.9(9) . . ?
N3' C38' C39' 107.0(9) . . ?
C40' C38' C39' 109.2(6) . . ?
N3' C38' C41' 106.8(13) . . ?
C40' C38' C41' 109.7(7) . . ?
C39' C38' C41' 109.0(7) . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
O2 C42' N4' 111.7(6) . . ?
O2 C42' Al1 51.6(3) . . ?
N4' C42' Al1 60.3(4) . . ?
O2 C42' H42B 124.2 . . ?
N4' C42' H42B 124.2 . . ?
Al1 C42' H42B 174.0 . . ?
N4' C43' C46' 112.7(9) . . ?
N4' C43' C44' 107.0(8) . . ?
C46' C43' C44' 110.7(6) . . ?
N4' C43' C45' 108.6(7) . . ?
C46' C43' C45' 108.8(6) . . ?
C44' C43' C45' 108.9(6) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C43' C46' H46D 109.5 . . ?
C43' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C43' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C3S O1S C1S 105(2) . . ?
O1S C1S C2S 107.1(19) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.6 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 104.4(14) . . ?
O1S C3S H3SA 110.9 . . ?
C4S C3S H3SA 110.9 . . ?
O1S C3S H3SB 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3Q O1Q C1Q 144(6) . . ?
O1Q C1Q C2Q 103(4) . . ?
O1Q C1Q H1QA 111.2 . . ?
C2Q C1Q H1QA 111.2 . . ?
O1Q C1Q H1QB 111.2 . . ?
C2Q C1Q H1QB 111.2 . . ?
H1QA C1Q H1QB 109.2 . . ?
C1Q C2Q H2QA 109.5 . . ?
C1Q C2Q H2QB 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
C1Q C2Q H2QC 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 109.5 . . ?
O1Q C3Q C4Q 123(3) . . ?
O1Q C3Q H3QA 106.7 . . ?
C4Q C3Q H3QA 106.7 . . ?
O1Q C3Q H3QB 106.7 . . ?
C4Q C3Q H3QB 106.7 . . ?
H3QA C3Q H3QB 106.6 . . ?
C3Q C4Q H4QA 109.5 . . ?
C3Q C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
C3Q C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.051



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albiancynchncy
_database_code_depnum_ccdc_archive 'CCDC 2364143'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H86 Al N6'
_chemical_formula_weight         942.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.0207(7)
_cell_length_b                   20.0834(8)
_cell_length_c                   15.5972(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5331.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10447
_cell_measurement_theta_min      2.5900
_cell_measurement_theta_max      32.0380

_exptl_crystal_description       rhombus
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.780
_oxdiff_exptl_absorpt_empirical_full_max 1.641
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            64257
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8351
_reflns_number_gt                5637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+1.1939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8351
_refine_ls_number_parameters     365
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74387(4) 0.750000 0.48776(4) 0.01673(14) Uani 1 2 d S T P B .
N1 N 0.72981(7) 0.68422(6) 0.39290(8) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.82152(8) 0.69545(6) 0.55199(9) 0.0238(3) Uani 1 1 d D . . . .
N3 N 0.64971(10) 0.750000 0.55028(11) 0.0187(3) Uani 1 2 d S T P . .
N4 N 0.51069(11) 0.750000 0.54723(12) 0.0236(4) Uani 1 2 d S T P . .
C1 C 0.70605(8) 0.71424(7) 0.32119(9) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.68558(9) 0.69133(7) 0.23462(9) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.67492(12) 0.750000 0.18536(14) 0.0203(4) Uani 1 2 d S T P . .
C4 C 0.65746(14) 0.750000 0.09763(14) 0.0242(4) Uani 1 2 d S T P . .
C5 C 0.65042(11) 0.68648(8) 0.05834(11) 0.0297(4) Uani 1 1 d . . . . .
H5A H 0.638771 0.683447 -0.001094 0.036 Uiso 1 1 calc R U . . .
C6 C 0.66032(11) 0.62953(8) 0.10554(11) 0.0304(4) Uani 1 1 d . . . . .
H6A H 0.655196 0.587693 0.077665 0.036 Uiso 1 1 calc R U . . .
C7 C 0.67798(10) 0.63068(8) 0.19465(10) 0.0249(3) Uani 1 1 d . . . . .
H7A H 0.684372 0.590426 0.225859 0.030 Uiso 1 1 calc R U . . .
C8 C 0.75407(9) 0.61543(7) 0.38895(9) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.82339(10) 0.59852(8) 0.34476(10) 0.0244(3) Uani 1 1 d . . . . .
C10 C 0.84777(11) 0.53218(9) 0.34579(11) 0.0313(4) Uani 1 1 d . . . . .
H10A H 0.894183 0.519954 0.315846 0.038 Uiso 1 1 calc R U . . .
C11 C 0.80598(11) 0.48388(8) 0.38932(12) 0.0339(4) Uani 1 1 d . . . . .
H11A H 0.824173 0.439160 0.390105 0.041 Uiso 1 1 calc R U . . .
C12 C 0.73748(10) 0.50095(8) 0.43178(12) 0.0285(4) Uani 1 1 d . . . . .
H12A H 0.708676 0.467486 0.461207 0.034 Uiso 1 1 calc R U . . .
C13 C 0.71002(9) 0.56620(7) 0.43218(10) 0.0219(3) Uani 1 1 d . . . . .
C14 C 0.87389(10) 0.64863(9) 0.29608(11) 0.0332(4) Uani 1 1 d D . . . .
H14A H 0.844947 0.691940 0.294396 0.040 Uiso 0.942(6) 1 calc R U P A 1
H14B H 0.853477 0.691500 0.319894 0.040 Uiso 0.058(6) 1 calc R U P A 2
C15 C 0.95301(13) 0.66062(13) 0.33936(17) 0.0415(6) Uani 0.942(6) 1 d D U P A 1
H15A H 0.944671 0.682444 0.394820 0.062 Uiso 0.942(6) 1 calc R U P A 1
H15B H 0.985514 0.689194 0.302812 0.062 Uiso 0.942(6) 1 calc R U P A 1
H15C H 0.979671 0.617926 0.348265 0.062 Uiso 0.942(6) 1 calc R U P A 1
C16 C 0.88734(14) 0.62579(16) 0.20351(14) 0.0478(7) Uani 0.942(6) 1 d D U P A 1
H16A H 0.836572 0.617040 0.176083 0.072 Uiso 0.942(6) 1 calc R U P A 1
H16B H 0.918930 0.584999 0.203433 0.072 Uiso 0.942(6) 1 calc R U P A 1
H16C H 0.915103 0.660731 0.171796 0.072 Uiso 0.942(6) 1 calc R U P A 1
C15' C 0.9509(12) 0.642(3) 0.346(2) 0.0415(6) Uani 0.058(6) 1 d D U P A 2
H15D H 0.939509 0.628657 0.405037 0.062 Uiso 0.058(6) 1 calc R U P A 2
H15E H 0.983761 0.607705 0.318621 0.062 Uiso 0.058(6) 1 calc R U P A 2
H15F H 0.978694 0.684469 0.345585 0.062 Uiso 0.058(6) 1 calc R U P A 2
C16' C 0.891(2) 0.669(3) 0.2038(12) 0.0478(7) Uani 0.058(6) 1 d D U P A 2
H16D H 0.929917 0.705265 0.203614 0.072 Uiso 0.058(6) 1 calc R U P A 2
H16E H 0.842841 0.684061 0.176177 0.072 Uiso 0.058(6) 1 calc R U P A 2
H16F H 0.912660 0.630770 0.172438 0.072 Uiso 0.058(6) 1 calc R U P A 2
C17 C 0.63232(10) 0.58338(8) 0.47400(10) 0.0244(3) Uani 1 1 d . . . . .
H17A H 0.637276 0.628915 0.499383 0.029 Uiso 1 1 calc R U . . .
C18 C 0.60807(12) 0.53568(9) 0.54584(12) 0.0354(4) Uani 1 1 d . . . . .
H18A H 0.651324 0.531193 0.586904 0.053 Uiso 1 1 calc R U . . .
H18B H 0.595703 0.491978 0.521376 0.053 Uiso 1 1 calc R U . . .
H18C H 0.561643 0.553349 0.575242 0.053 Uiso 1 1 calc R U . . .
C19 C 0.56820(10) 0.58607(9) 0.40528(12) 0.0334(4) Uani 1 1 d . . . . .
H19A H 0.582753 0.618674 0.361316 0.050 Uiso 1 1 calc R U . . .
H19B H 0.518294 0.599185 0.431671 0.050 Uiso 1 1 calc R U . . .
H19C H 0.562504 0.542060 0.378854 0.050 Uiso 1 1 calc R U . . .
C20 C 0.85343(13) 0.750000 0.58251(14) 0.0225(4) Uani 1 2 d S T P B .
H20 H 0.8972(18) 0.750000 0.627(2) 0.045(9) Uiso 1 2 d S . P . .
C21 C 0.8453(2) 0.62999(13) 0.5856(3) 0.0243(6) Uani 0.825(8) 1 d D U P B 1
H21A H 0.813817 0.596033 0.553627 0.029 Uiso 0.825(8) 1 calc R U P B 1
C22 C 0.8270(2) 0.62034(13) 0.6795(2) 0.0348(7) Uani 0.825(8) 1 d D U P B 1
H22A H 0.770284 0.628348 0.689265 0.042 Uiso 0.825(8) 1 calc R U P B 1
H22B H 0.856813 0.653290 0.713625 0.042 Uiso 0.825(8) 1 calc R U P B 1
C23 C 0.8480(2) 0.55009(14) 0.7096(2) 0.0400(8) Uani 0.825(8) 1 d D U P B 1
H23A H 0.838021 0.546398 0.771996 0.048 Uiso 0.825(8) 1 calc R U P B 1
H23B H 0.814031 0.517381 0.679999 0.048 Uiso 0.825(8) 1 calc R U P B 1
C24 C 0.9339(2) 0.5338(2) 0.6915(2) 0.0304(6) Uani 0.825(8) 1 d D U P B 1
H24A H 0.967911 0.562419 0.727474 0.037 Uiso 0.825(8) 1 calc R U P B 1
H24B H 0.944349 0.486854 0.707122 0.037 Uiso 0.825(8) 1 calc R U P B 1
C25 C 0.95422(19) 0.54445(16) 0.5980(2) 0.0348(7) Uani 0.825(8) 1 d D U P B 1
H25A H 0.926269 0.511032 0.562657 0.042 Uiso 0.825(8) 1 calc R U P B 1
H25B H 1.011354 0.537810 0.589712 0.042 Uiso 0.825(8) 1 calc R U P B 1
C26 C 0.93165(17) 0.61429(16) 0.5679(2) 0.0338(7) Uani 0.825(8) 1 d D U P B 1
H26A H 0.941805 0.618114 0.505590 0.041 Uiso 0.825(8) 1 calc R U P B 1
H26B H 0.965023 0.647410 0.597616 0.041 Uiso 0.825(8) 1 calc R U P B 1
C21' C 0.8506(11) 0.6283(5) 0.5723(14) 0.0243(6) Uani 0.175(8) 1 d D U P B 2
H21B H 0.838938 0.595805 0.525349 0.029 Uiso 0.175(8) 1 calc R U P B 2
C22' C 0.8073(9) 0.6117(7) 0.6533(11) 0.0348(7) Uani 0.175(8) 1 d D U P B 2
H22C H 0.750030 0.615775 0.643480 0.042 Uiso 0.175(8) 1 calc R U P B 2
H22D H 0.822278 0.643530 0.698883 0.042 Uiso 0.175(8) 1 calc R U P B 2
C23' C 0.8267(8) 0.5405(7) 0.6822(12) 0.0400(8) Uani 0.175(8) 1 d D U P B 2
H23C H 0.796742 0.529513 0.734744 0.048 Uiso 0.175(8) 1 calc R U P B 2
H23D H 0.811636 0.508444 0.636865 0.048 Uiso 0.175(8) 1 calc R U P B 2
C24' C 0.9142(9) 0.5350(11) 0.7000(13) 0.0304(6) Uani 0.175(8) 1 d D U P B 2
H24C H 0.928571 0.563631 0.749284 0.037 Uiso 0.175(8) 1 calc R U P B 2
H24D H 0.928029 0.488439 0.714348 0.037 Uiso 0.175(8) 1 calc R U P B 2
C25' C 0.9582(10) 0.5568(7) 0.6213(10) 0.0348(7) Uani 0.175(8) 1 d D U P B 2
H25C H 0.945188 0.526748 0.573119 0.042 Uiso 0.175(8) 1 calc R U P B 2
H25D H 1.015419 0.553431 0.632162 0.042 Uiso 0.175(8) 1 calc R U P B 2
C26' C 0.9379(8) 0.6286(7) 0.5963(10) 0.0338(7) Uani 0.175(8) 1 d D U P B 2
H26C H 0.970301 0.643176 0.547059 0.041 Uiso 0.175(8) 1 calc R U P B 2
H26D H 0.947545 0.659133 0.645039 0.041 Uiso 0.175(8) 1 calc R U P B 2
C27 C 0.57771(13) 0.750000 0.51008(14) 0.0205(4) Uani 1 2 d S T P B .
H27 H 0.5826(15) 0.750000 0.4434(17) 0.024(6) Uiso 1 2 d S . P . .
C28 C 0.64974(12) 0.750000 0.64538(13) 0.0197(4) Uani 1 2 d S T P B .
H28A H 0.706050 0.750001 0.663668 0.024 Uiso 1 2 calc R U P . .
C29 C 0.61246(10) 0.68705(8) 0.68354(10) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.557159 0.683790 0.664308 0.028 Uiso 1 1 calc R U . B .
H29B H 0.640831 0.647380 0.662087 0.028 Uiso 1 1 calc R U . . .
C30 C 0.61499(10) 0.68763(8) 0.78141(10) 0.0262(3) Uani 1 1 d . . . . .
H30A H 0.587876 0.647658 0.803865 0.031 Uiso 1 1 calc R U . . .
H30B H 0.670301 0.686180 0.800950 0.031 Uiso 1 1 calc R U . . .
C31 C 0.57544(15) 0.750000 0.81638(15) 0.0292(5) Uani 1 2 d S T P . .
H31A H 0.578546 0.750000 0.879759 0.035 Uiso 1 2 calc R U P . .
H31B H 0.519268 0.750000 0.799925 0.035 Uiso 1 2 calc R U P . .
C32 C 0.44016(14) 0.750000 0.49461(15) 0.0294(5) Uani 1 2 d S T P B .
H32A H 0.455097 0.750000 0.432601 0.035 Uiso 1 2 calc R U P . .
C33 C 0.39047(11) 0.68803(11) 0.51459(13) 0.0384(5) Uani 1 1 d . . . . .
H33A H 0.344524 0.686847 0.475700 0.046 Uiso 1 1 calc R U . B .
H33B H 0.422220 0.647575 0.503856 0.046 Uiso 1 1 calc R U . . .
C34 C 0.36200(11) 0.68766(9) 0.60729(12) 0.0352(4) Uani 1 1 d . . . . .
H34A H 0.328621 0.648010 0.617060 0.042 Uiso 1 1 calc R U . . .
H34B H 0.407786 0.684717 0.646254 0.042 Uiso 1 1 calc R U . . .
C35 C 0.31545(15) 0.750000 0.62765(17) 0.0325(5) Uani 1 2 d S T P . .
H35A H 0.266203 0.750000 0.593882 0.039 Uiso 1 2 calc R U P . .
H35B H 0.301216 0.749999 0.689197 0.039 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.8760(18) . ?
Al1 N2 1.9876(14) 7_575 ?
Al1 N2 1.9877(14) . ?
Al1 N1 1.9979(13) . ?
Al1 N1 1.9979(13) 7_575 ?
Al1 C20 2.380(2) . ?
N1 C1 1.3335(18) . ?
N1 C8 1.4431(18) . ?
N2 C20 1.3122(17) . ?
N2 C21' 1.471(5) . ?
N2 C21 1.472(2) . ?
N3 C27 1.377(3) . ?
N3 C28 1.483(3) . ?
N4 C27 1.279(3) . ?
N4 C32 1.454(3) . ?
C1 C1 1.436(3) 7_575 ?
C1 C2 1.468(2) . ?
C2 C7 1.374(2) . ?
C2 C3 1.4183(18) . ?
C3 C4 1.400(3) . ?
C4 C5 1.4203(19) . ?
C4 C5 1.4203(19) 7_575 ?
C5 C6 1.371(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.422(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.408(2) . ?
C8 C13 1.412(2) . ?
C9 C10 1.396(2) . ?
C9 C14 1.526(2) . ?
C10 C11 1.381(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12A 0.9500 . ?
C13 C17 1.514(2) . ?
C14 C16' 1.525(5) . ?
C14 C15 1.526(2) . ?
C14 C15' 1.529(5) . ?
C14 C16 1.532(2) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C19 1.531(2) . ?
C17 C18 1.531(2) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.01(3) . ?
C21 C22 1.510(4) . ?
C21 C26 1.528(4) . ?
C21 H21A 1.0000 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C21' C22' 1.500(16) . ?
C21' C26' 1.534(17) . ?
C21' H21B 1.0000 . ?
C22' C23' 1.536(14) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.519(15) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.503(15) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.532(14) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27 H27 1.04(3) . ?
C28 C29 1.5346(19) . ?
C28 C29 1.5347(19) 7_575 ?
C28 H28A 1.0000 . ?
C29 C30 1.527(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.537(2) 7_575 ?
C32 C33 1.537(2) . ?
C32 H32A 1.0000 . ?
C33 C34 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
N3 Al1 N2 107.82(6) . 7_575 ?
N3 Al1 N2 107.82(6) . . ?
N2 Al1 N2 66.90(8) 7_575 . ?
N3 Al1 N1 106.42(6) . . ?
N2 Al1 N1 144.82(6) 7_575 . ?
N2 Al1 N1 95.07(5) . . ?
N3 Al1 N1 106.42(6) . 7_575 ?
N2 Al1 N1 95.07(5) 7_575 7_575 ?
N2 Al1 N1 144.82(6) . 7_575 ?
N1 Al1 N1 82.79(7) . 7_575 ?
N3 Al1 C20 110.28(8) . . ?
N2 Al1 C20 33.47(4) 7_575 . ?
N2 Al1 C20 33.47(4) . . ?
N1 Al1 C20 123.63(5) . . ?
N1 Al1 C20 123.63(5) 7_575 . ?
C1 N1 C8 118.93(12) . . ?
C1 N1 Al1 111.00(9) . . ?
C8 N1 Al1 129.08(9) . . ?
C20 N2 C21' 123.3(9) . . ?
C20 N2 C21 120.2(2) . . ?
C20 N2 Al1 89.88(11) . . ?
C21' N2 Al1 146.9(9) . . ?
C21 N2 Al1 148.7(2) . . ?
C27 N3 C28 117.11(17) . . ?
C27 N3 Al1 121.59(14) . . ?
C28 N3 Al1 121.30(14) . . ?
C27 N4 C32 118.71(19) . . ?
N1 C1 C1 116.88(8) . 7_575 ?
N1 C1 C2 134.56(13) . . ?
C1 C1 C2 108.26(8) 7_575 . ?
C7 C2 C3 118.59(14) . . ?
C7 C2 C1 135.81(14) . . ?
C3 C2 C1 105.56(13) . . ?
C4 C3 C2 123.82(9) . . ?
C4 C3 C2 123.82(9) . 7_575 ?
C2 C3 C2 112.35(18) . 7_575 ?
C3 C4 C5 116.07(10) . . ?
C3 C4 C5 116.07(10) . 7_575 ?
C5 C4 C5 127.8(2) . 7_575 ?
C6 C5 C4 120.50(15) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 122.49(15) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C2 C7 C6 118.53(14) . . ?
C2 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C9 C8 C13 120.65(14) . . ?
C9 C8 N1 119.44(13) . . ?
C13 C8 N1 119.86(13) . . ?
C10 C9 C8 118.28(15) . . ?
C10 C9 C14 117.89(15) . . ?
C8 C9 C14 123.82(14) . . ?
C11 C10 C9 121.54(16) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 119.67(15) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 121.23(16) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.61(15) . . ?
C12 C13 C17 120.66(14) . . ?
C8 C13 C17 120.64(13) . . ?
C16' C14 C9 139.1(19) . . ?
C15 C14 C9 112.41(16) . . ?
C16' C14 C15' 109.6(7) . . ?
C9 C14 C15' 99.8(15) . . ?
C15 C14 C16 109.42(17) . . ?
C9 C14 C16 110.83(17) . . ?
C15 C14 H14A 108.0 . . ?
C9 C14 H14A 108.0 . . ?
C16 C14 H14A 108.0 . . ?
C16' C14 H14B 100.8 . . ?
C9 C14 H14B 100.8 . . ?
C15' C14 H14B 100.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C13 C17 C19 109.21(13) . . ?
C13 C17 C18 114.09(14) . . ?
C19 C17 C18 110.02(14) . . ?
C13 C17 H17A 107.8 . . ?
C19 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 N2 113.2(2) . 7_575 ?
N2 C20 Al1 56.65(10) . . ?
N2 C20 Al1 56.65(10) 7_575 . ?
N2 C20 H20 123.39(10) . . ?
N2 C20 H20 123.39(11) 7_575 . ?
Al1 C20 H20 175.8(18) . . ?
N2 C21 C22 113.8(2) . . ?
N2 C21 C26 112.6(2) . . ?
C22 C21 C26 110.3(3) . . ?
N2 C21 H21A 106.5 . . ?
C22 C21 H21A 106.5 . . ?
C26 C21 H21A 106.5 . . ?
C21 C22 C23 111.6(2) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.4(2) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.6(3) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.6(2) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 112.1(2) . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N2 C21' C22' 102.7(11) . . ?
N2 C21' C26' 112.0(12) . . ?
C22' C21' C26' 105.7(14) . . ?
N2 C21' H21B 112.0 . . ?
C22' C21' H21B 112.0 . . ?
C26' C21' H21B 112.0 . . ?
C21' C22' C23' 110.4(10) . . ?
C21' C22' H22C 109.6 . . ?
C23' C22' H22C 109.6 . . ?
C21' C22' H22D 109.6 . . ?
C23' C22' H22D 109.6 . . ?
H22C C22' H22D 108.1 . . ?
C24' C23' C22' 109.4(12) . . ?
C24' C23' H23C 109.8 . . ?
C22' C23' H23C 109.8 . . ?
C24' C23' H23D 109.8 . . ?
C22' C23' H23D 109.8 . . ?
H23C C23' H23D 108.2 . . ?
C25' C24' C23' 108.6(14) . . ?
C25' C24' H24C 110.0 . . ?
C23' C24' H24C 110.0 . . ?
C25' C24' H24D 110.0 . . ?
C23' C24' H24D 110.0 . . ?
H24C C24' H24D 108.4 . . ?
C24' C25' C26' 111.7(12) . . ?
C24' C25' H25C 109.3 . . ?
C26' C25' H25C 109.3 . . ?
C24' C25' H25D 109.3 . . ?
C26' C25' H25D 109.3 . . ?
H25C C25' H25D 107.9 . . ?
C25' C26' C21' 106.1(10) . . ?
C25' C26' H26C 110.5 . . ?
C21' C26' H26C 110.5 . . ?
C25' C26' H26D 110.5 . . ?
C21' C26' H26D 110.5 . . ?
H26C C26' H26D 108.7 . . ?
N4 C27 N3 126.0(2) . . ?
N4 C27 H27 121.5(14) . . ?
N3 C27 H27 112.5(14) . . ?
N3 C28 C29 112.81(11) . . ?
N3 C28 C29 112.81(11) . 7_575 ?
C29 C28 C29 110.92(17) . 7_575 ?
N3 C28 H28A 106.6 . . ?
C29 C28 H28A 106.6 . . ?
C29 C28 H28A 106.6 7_575 . ?
C30 C29 C28 111.70(14) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 110.59(14) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C30 110.67(19) . 7_575 ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 7_575 . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 7_575 . ?
H31A C31 H31B 108.1 . . ?
N4 C32 C33 109.87(13) . 7_575 ?
N4 C32 C33 109.87(13) . . ?
C33 C32 C33 108.2(2) 7_575 . ?
N4 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 7_575 . ?
C33 C32 H32A 109.6 . . ?
C34 C33 C32 111.78(16) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.15(18) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C34 111.4(2) 7_575 . ?
C34 C35 H35A 109.3 7_575 . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 7_575 . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.060



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianocntbu
_database_code_depnum_ccdc_archive 'CCDC 2364139'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H60 Al N4 O2'
_chemical_formula_weight         727.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -y, -z'

_cell_length_a                   10.1372(2)
_cell_length_b                   10.9091(3)
_cell_length_c                   22.0327(6)
_cell_angle_alpha                90.294(2)
_cell_angle_beta                 101.579(2)
_cell_angle_gamma                116.479(2)
_cell_volume                     2124.08(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7087
_cell_measurement_theta_min      2.2930
_cell_measurement_theta_max      30.8270

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            40367
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12438
_reflns_number_gt                7395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.8443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     537
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.54083(7) 0.85055(6) 0.25591(3) 0.02109(14) Uani 1 1 d . . . . .
O1 O 0.72796(15) 0.88340(14) 0.23643(6) 0.0257(3) Uani 1 1 d D . . . .
O2 O 0.39262(15) 0.89266(14) 0.27843(6) 0.0243(3) Uani 1 1 d D . . . .
N1 N 0.51878(17) 0.69804(17) 0.30927(7) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.40166(18) 0.69430(17) 0.19042(7) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.7285(2) 1.0033(2) 0.31575(9) 0.0242(5) Uani 0.7681(15) 1 d D U P A 1
N4 N 0.5088(2) 0.9985(2) 0.20524(9) 0.0236(5) Uani 0.7681(15) 1 d D U P A 1
N3' N 0.5985(7) 0.9933(7) 0.1979(3) 0.0242(5) Uani 0.2319(15) 1 d D U P A 2
N4' N 0.6248(6) 1.0004(7) 0.3327(3) 0.0236(5) Uani 0.2319(15) 1 d D U P A 2
C1 C 0.4267(2) 0.5754(2) 0.27766(8) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.3629(2) 0.5739(2) 0.21325(9) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.2627(2) 0.4303(2) 0.18712(9) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.2692(2) 0.3499(2) 0.23717(9) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.3688(2) 0.4331(2) 0.29317(9) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.3882(2) 0.3678(2) 0.34522(9) 0.0261(4) Uani 1 1 d . . . . .
H6A H 0.453765 0.419482 0.383357 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3084(3) 0.2220(2) 0.34070(10) 0.0299(5) Uani 1 1 d . . . . .
H7A H 0.322690 0.177032 0.376432 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2115(2) 0.1433(2) 0.28684(10) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.159249 0.045949 0.285969 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1889(2) 0.2072(2) 0.23220(10) 0.0266(4) Uani 1 1 d . . . . .
C10 C 0.0941(3) 0.1408(2) 0.17276(11) 0.0343(5) Uani 1 1 d . . . . .
H10A H 0.034286 0.043594 0.166908 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0892(3) 0.2172(2) 0.12406(11) 0.0365(5) Uani 1 1 d . . . . .
H11A H 0.026220 0.170627 0.084670 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1737(2) 0.3627(2) 0.12965(10) 0.0308(5) Uani 1 1 d . . . . .
H12A H 0.168997 0.412332 0.094645 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5853(2) 0.6993(2) 0.37354(8) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.5102(2) 0.7070(2) 0.41957(9) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.5729(3) 0.7005(2) 0.48087(9) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.523468 0.704562 0.512623 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7049(3) 0.6884(2) 0.49692(10) 0.0344(5) Uani 1 1 d . . . . .
H16A H 0.745232 0.683551 0.539147 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7781(2) 0.6833(2) 0.45100(9) 0.0295(5) Uani 1 1 d . . . . .
H17A H 0.869493 0.675755 0.462257 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7208(2) 0.6888(2) 0.38866(9) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.3645(2) 0.7200(2) 0.40352(10) 0.0295(5) Uani 1 1 d . . . . .
H19A H 0.348878 0.740633 0.359229 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3733(3) 0.8380(3) 0.44457(14) 0.0508(7) Uani 1 1 d . . . . .
H20A H 0.465708 0.922083 0.443726 0.076 Uiso 1 1 calc R U . . .
H20B H 0.374914 0.814303 0.487467 0.076 Uiso 1 1 calc R U . . .
H20C H 0.284855 0.853263 0.428837 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2290(3) 0.5860(3) 0.40919(13) 0.0448(6) Uani 1 1 d . . . . .
H21A H 0.136309 0.596392 0.397173 0.067 Uiso 1 1 calc R U . . .
H21B H 0.241486 0.564001 0.452383 0.067 Uiso 1 1 calc R U . . .
H21C H 0.221862 0.511409 0.381665 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8026(2) 0.6794(2) 0.33960(10) 0.0271(4) Uani 1 1 d . . . . .
H22A H 0.752088 0.696529 0.299007 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9689(3) 0.7892(3) 0.35545(12) 0.0387(6) Uani 1 1 d . . . . .
H23A H 1.016937 0.784739 0.321674 0.058 Uiso 1 1 calc R U . . .
H23B H 1.021706 0.772391 0.394345 0.058 Uiso 1 1 calc R U . . .
H23C H 0.974054 0.880723 0.360449 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7925(3) 0.5361(2) 0.33151(11) 0.0375(5) Uani 1 1 d . . . . .
H24A H 0.845772 0.532942 0.299478 0.056 Uiso 1 1 calc R U . . .
H24B H 0.686052 0.467387 0.318787 0.056 Uiso 1 1 calc R U . . .
H24C H 0.839247 0.516151 0.371085 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3281(2) 0.6912(2) 0.12706(9) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.1812(2) 0.6792(2) 0.11440(9) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.1106(2) 0.6706(2) 0.05207(10) 0.0325(5) Uani 1 1 d . . . . .
H27A H 0.011775 0.663734 0.042194 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1814(3) 0.6721(2) 0.00454(10) 0.0344(5) Uani 1 1 d . . . . .
H28A H 0.130794 0.664849 -0.037567 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3262(3) 0.6840(2) 0.01830(9) 0.0321(5) Uani 1 1 d . . . . .
H29A H 0.374017 0.684966 -0.014756 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4032(2) 0.6946(2) 0.07935(9) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.0985(2) 0.6765(2) 0.16521(10) 0.0299(5) Uani 1 1 d . . . . .
H31A H 0.169796 0.691923 0.206384 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0509(3) 0.7913(3) 0.16246(13) 0.0437(6) Uani 1 1 d . . . . .
H32A H 0.002170 0.789260 0.196865 0.066 Uiso 1 1 calc R U . . .
H32B H -0.020320 0.777656 0.122695 0.066 Uiso 1 1 calc R U . . .
H32C H 0.140420 0.880572 0.166057 0.066 Uiso 1 1 calc R U . . .
C33 C -0.0398(3) 0.5368(3) 0.16166(11) 0.0384(6) Uani 1 1 d . . . . .
H33A H -0.092048 0.539434 0.194175 0.058 Uiso 1 1 calc R U . . .
H33B H -0.007078 0.464818 0.167875 0.058 Uiso 1 1 calc R U . . .
H33C H -0.108736 0.516754 0.120672 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5619(3) 0.7068(3) 0.09432(9) 0.0322(5) Uani 1 1 d . . . . .
H34A H 0.613239 0.757575 0.136914 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6577(3) 0.7885(3) 0.04944(11) 0.0421(6) Uani 1 1 d . . . . .
H35A H 0.763137 0.807683 0.065611 0.063 Uiso 1 1 calc R U . . .
H35B H 0.651935 0.875477 0.045427 0.063 Uiso 1 1 calc R U . . .
H35C H 0.619338 0.734544 0.008501 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5580(3) 0.5654(3) 0.09630(12) 0.0492(7) Uani 1 1 d . . . . .
H36A H 0.661620 0.576521 0.104638 0.074 Uiso 1 1 calc R U . . .
H36B H 0.500938 0.510053 0.056133 0.074 Uiso 1 1 calc R U . . .
H36C H 0.509039 0.518980 0.129413 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8060(3) 0.9840(3) 0.28055(11) 0.0259(5) Uani 0.7681(15) 1 d D U P A 1
H37A H 0.912182 1.039088 0.286419 0.031 Uiso 0.7681(15) 1 calc R U P A 1
C38 C 0.7942(3) 1.1155(3) 0.36737(13) 0.0283(7) Uani 0.7681(15) 1 d D U P A 1
C39 C 0.9360(4) 1.2386(4) 0.35741(18) 0.0497(9) Uani 0.7681(15) 1 d D U P A 1
H39A H 0.913581 1.269297 0.316625 0.074 Uiso 0.7681(15) 1 calc R U P A 1
H39B H 1.016732 1.211657 0.359005 0.074 Uiso 0.7681(15) 1 calc R U P A 1
H39C H 0.968699 1.313806 0.390184 0.074 Uiso 0.7681(15) 1 calc R U P A 1
C40 C 0.6744(4) 1.1624(4) 0.36919(16) 0.0433(8) Uani 0.7681(15) 1 d D U P A 1
H40A H 0.580466 1.083213 0.373119 0.065 Uiso 0.7681(15) 1 calc R U P A 1
H40B H 0.655635 1.202386 0.330663 0.065 Uiso 0.7681(15) 1 calc R U P A 1
H40C H 0.709853 1.231709 0.404965 0.065 Uiso 0.7681(15) 1 calc R U P A 1
C41 C 0.8291(6) 1.0588(5) 0.42824(19) 0.0356(8) Uani 0.7681(15) 1 d D U P A 1
H41A H 0.734582 0.989054 0.437019 0.053 Uiso 0.7681(15) 1 calc R U P A 1
H41B H 0.879722 1.133956 0.462236 0.053 Uiso 0.7681(15) 1 calc R U P A 1
H41C H 0.895401 1.017053 0.424627 0.053 Uiso 0.7681(15) 1 calc R U P A 1
C42 C 0.4147(3) 0.9864(3) 0.23898(11) 0.0256(5) Uani 0.7681(15) 1 d D U P A 1
H42A H 0.363870 1.041977 0.235628 0.031 Uiso 0.7681(15) 1 calc R U P A 1
C43 C 0.5495(3) 1.1024(3) 0.16022(14) 0.0283(7) Uani 0.7681(15) 1 d D U P A 1
C44 C 0.5613(5) 1.2387(4) 0.18355(19) 0.0589(10) Uani 0.7681(15) 1 d D U P A 1
H44A H 0.460334 1.227136 0.184860 0.088 Uiso 0.7681(15) 1 calc R U P A 1
H44B H 0.604101 1.307594 0.155388 0.088 Uiso 0.7681(15) 1 calc R U P A 1
H44C H 0.626967 1.269464 0.225488 0.088 Uiso 0.7681(15) 1 calc R U P A 1
C45 C 0.4299(5) 1.0443(5) 0.09996(19) 0.0618(14) Uani 0.7681(15) 1 d D U P A 1
H45A H 0.429544 0.961366 0.082523 0.093 Uiso 0.7681(15) 1 calc R U P A 1
H45B H 0.452264 1.113213 0.070147 0.093 Uiso 0.7681(15) 1 calc R U P A 1
H45C H 0.330342 1.020891 0.108233 0.093 Uiso 0.7681(15) 1 calc R U P A 1
C46 C 0.7027(4) 1.1261(4) 0.14931(18) 0.0548(9) Uani 0.7681(15) 1 d D U P A 1
H46A H 0.697714 1.037644 0.136497 0.082 Uiso 0.7681(15) 1 calc R U P A 1
H46B H 0.780381 1.168549 0.187937 0.082 Uiso 0.7681(15) 1 calc R U P A 1
H46C H 0.728430 1.187168 0.116512 0.082 Uiso 0.7681(15) 1 calc R U P A 1
C37' C 0.7193(8) 0.9791(7) 0.2037(4) 0.0259(5) Uani 0.2319(15) 1 d D U P A 2
H37B H 0.799069 1.036333 0.184907 0.031 Uiso 0.2319(15) 1 calc R U P A 2
C38' C 0.5804(10) 1.1016(8) 0.1620(4) 0.0283(7) Uani 0.2319(15) 1 d D U P A 2
C39' C 0.5242(12) 1.1714(12) 0.2031(5) 0.0497(9) Uani 0.2319(15) 1 d D U P A 2
H39D H 0.610910 1.245568 0.231622 0.074 Uiso 0.2319(15) 1 calc R U P A 2
H39E H 0.460763 1.103685 0.227311 0.074 Uiso 0.2319(15) 1 calc R U P A 2
H39F H 0.464663 1.209878 0.177025 0.074 Uiso 0.2319(15) 1 calc R U P A 2
C40' C 0.7252(10) 1.2102(11) 0.1468(5) 0.0433(8) Uani 0.2319(15) 1 d D U P A 2
H40D H 0.747690 1.172509 0.111991 0.065 Uiso 0.2319(15) 1 calc R U P A 2
H40E H 0.809037 1.236676 0.183419 0.065 Uiso 0.2319(15) 1 calc R U P A 2
H40F H 0.711933 1.291329 0.135255 0.065 Uiso 0.2319(15) 1 calc R U P A 2
C41' C 0.4668(13) 1.0331(14) 0.1004(5) 0.0356(8) Uani 0.2319(15) 1 d D U P A 2
H41D H 0.502293 0.980876 0.077540 0.053 Uiso 0.2319(15) 1 calc R U P A 2
H41E H 0.456618 1.103815 0.075463 0.053 Uiso 0.2319(15) 1 calc R U P A 2
H41F H 0.368368 0.970512 0.108599 0.053 Uiso 0.2319(15) 1 calc R U P A 2
C42' C 0.4891(6) 0.9860(7) 0.3240(3) 0.0256(5) Uani 0.2319(15) 1 d D U P A 2
H42B H 0.461370 1.038596 0.348548 0.031 Uiso 0.2319(15) 1 calc R U P A 2
C43' C 0.7577(9) 1.1091(8) 0.3767(4) 0.0283(7) Uani 0.2319(15) 1 d D U P A 2
C44' C 0.8823(15) 1.1755(13) 0.3411(6) 0.0589(10) Uani 0.2319(15) 1 d D U P A 2
H44D H 0.870646 1.249777 0.319603 0.088 Uiso 0.2319(15) 1 calc R U P A 2
H44E H 0.874984 1.106112 0.310405 0.088 Uiso 0.2319(15) 1 calc R U P A 2
H44F H 0.981217 1.213378 0.370313 0.088 Uiso 0.2319(15) 1 calc R U P A 2
C45' C 0.815(3) 1.046(2) 0.4311(8) 0.0618(14) Uani 0.2319(15) 1 d D U P A 2
H45D H 0.741113 0.948959 0.429817 0.093 Uiso 0.2319(15) 1 calc R U P A 2
H45E H 0.826797 1.096061 0.470444 0.093 Uiso 0.2319(15) 1 calc R U P A 2
H45F H 0.912132 1.051582 0.427828 0.093 Uiso 0.2319(15) 1 calc R U P A 2
C46' C 0.7228(15) 1.2191(13) 0.4016(6) 0.0548(9) Uani 0.2319(15) 1 d D U P A 2
H46D H 0.644278 1.177285 0.425301 0.082 Uiso 0.2319(15) 1 calc R U P A 2
H46E H 0.686956 1.260144 0.366662 0.082 Uiso 0.2319(15) 1 calc R U P A 2
H46F H 0.814673 1.290814 0.428822 0.082 Uiso 0.2319(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.9045(15) . ?
Al1 O1 1.9062(15) . ?
Al1 N3' 1.977(7) . ?
Al1 N2 1.9977(17) . ?
Al1 N1 1.9985(17) . ?
Al1 N3 2.069(2) . ?
Al1 N4 2.073(2) . ?
Al1 N4' 2.101(7) . ?
Al1 C37' 2.270(7) . ?
Al1 C42 2.340(3) . ?
Al1 C37 2.357(3) . ?
Al1 C42' 2.386(6) . ?
O1 C37' 1.296(4) . ?
O1 C37 1.297(3) . ?
O2 C42' 1.307(4) . ?
O2 C42 1.317(3) . ?
N1 C1 1.328(2) . ?
N1 C13 1.438(2) . ?
N2 C2 1.326(2) . ?
N2 C25 1.437(2) . ?
N3 C37 1.286(3) . ?
N3 C38 1.479(3) . ?
N4 C42 1.286(3) . ?
N4 C43 1.482(3) . ?
N3' C37' 1.284(4) . ?
N3' C38' 1.484(4) . ?
N4' C42' 1.287(4) . ?
N4' C43' 1.483(4) . ?
C1 C2 1.434(3) . ?
C1 C5 1.464(3) . ?
C2 C3 1.467(3) . ?
C3 C12 1.379(3) . ?
C3 C4 1.423(3) . ?
C4 C9 1.389(3) . ?
C4 C5 1.427(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.419(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(3) . ?
C10 C11 1.369(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.403(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.518(3) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 C22 1.517(3) . ?
C19 C21 1.523(3) . ?
C19 C20 1.529(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.527(3) . ?
C22 C23 1.535(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(3) . ?
C25 C30 1.408(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.520(3) . ?
C27 C28 1.380(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C34 1.519(3) . ?
C31 C32 1.527(3) . ?
C31 C33 1.531(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(3) . ?
C34 C35 1.529(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9500 . ?
C38 C40 1.520(3) . ?
C38 C41 1.523(3) . ?
C38 C39 1.525(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9500 . ?
C43 C45 1.515(3) . ?
C43 C44 1.516(3) . ?
C43 C46 1.526(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.522(5) . ?
C38' C41' 1.523(5) . ?
C38' C40' 1.523(5) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42B 0.9500 . ?
C43' C46' 1.522(5) . ?
C43' C44' 1.524(5) . ?
C43' C45' 1.527(5) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?

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
O2 Al1 O1 157.97(7) . . ?
O2 Al1 N3' 94.84(19) . . ?
O1 Al1 N3' 69.05(18) . . ?
O2 Al1 N2 97.84(7) . . ?
O1 Al1 N2 98.67(7) . . ?
N3' Al1 N2 95.9(2) . . ?
O2 Al1 N1 98.09(7) . . ?
O1 Al1 N1 98.37(7) . . ?
N3' Al1 N1 167.06(19) . . ?
N2 Al1 N1 82.74(7) . . ?
O2 Al1 N3 97.45(8) . . ?
O1 Al1 N3 66.22(7) . . ?
N2 Al1 N3 164.65(8) . . ?
N1 Al1 N3 96.38(8) . . ?
O2 Al1 N4 67.41(7) . . ?
O1 Al1 N4 96.81(8) . . ?
N2 Al1 N4 94.46(8) . . ?
N1 Al1 N4 164.81(8) . . ?
N3 Al1 N4 90.21(9) . . ?
O2 Al1 N4' 65.65(16) . . ?
O1 Al1 N4' 98.83(17) . . ?
N3' Al1 N4' 91.6(3) . . ?
N2 Al1 N4' 162.45(17) . . ?
N1 Al1 N4' 93.38(19) . . ?
O2 Al1 C37' 127.04(15) . . ?
O1 Al1 C37' 34.81(13) . . ?
N3' Al1 C37' 34.32(14) . . ?
N2 Al1 C37' 100.5(2) . . ?
N1 Al1 C37' 133.18(14) . . ?
N4' Al1 C37' 94.6(3) . . ?
O2 Al1 C42 34.25(7) . . ?
O1 Al1 C42 128.03(8) . . ?
N2 Al1 C42 98.51(8) . . ?
N1 Al1 C42 132.29(8) . . ?
N3 Al1 C42 93.40(9) . . ?
N4 Al1 C42 33.20(7) . . ?
O2 Al1 C37 128.35(8) . . ?
O1 Al1 C37 33.32(7) . . ?
N2 Al1 C37 131.99(8) . . ?
N1 Al1 C37 100.51(8) . . ?
N3 Al1 C37 32.98(7) . . ?
N4 Al1 C37 92.47(9) . . ?
C42 Al1 C37 112.27(9) . . ?
O2 Al1 C42' 33.12(12) . . ?
O1 Al1 C42' 129.47(15) . . ?
N3' Al1 C42' 93.1(3) . . ?
N2 Al1 C42' 130.81(14) . . ?
N1 Al1 C42' 97.5(2) . . ?
N4' Al1 C42' 32.55(13) . . ?
C37' Al1 C42' 113.2(3) . . ?
C37' O1 Al1 88.1(3) . . ?
C37 O1 Al1 92.81(14) . . ?
C42' O2 Al1 94.1(3) . . ?
C42 O2 Al1 91.28(13) . . ?
C1 N1 C13 116.65(16) . . ?
C1 N1 Al1 111.72(12) . . ?
C13 N1 Al1 131.62(13) . . ?
C2 N2 C25 116.55(16) . . ?
C2 N2 Al1 111.39(12) . . ?
C25 N2 Al1 131.75(13) . . ?
C37 N3 C38 123.6(2) . . ?
C37 N3 Al1 85.95(15) . . ?
C38 N3 Al1 149.79(17) . . ?
C42 N4 C43 122.7(2) . . ?
C42 N4 Al1 84.85(15) . . ?
C43 N4 Al1 151.98(17) . . ?
C37' N3' C38' 120.6(6) . . ?
C37' N3' Al1 85.4(4) . . ?
C38' N3' Al1 153.5(6) . . ?
C42' N4' C43' 124.6(6) . . ?
C42' N4' Al1 86.0(4) . . ?
C43' N4' Al1 148.3(5) . . ?
N1 C1 C2 116.69(17) . . ?
N1 C1 C5 134.79(17) . . ?
C2 C1 C5 108.51(16) . . ?
N2 C2 C1 117.44(17) . . ?
N2 C2 C3 134.13(18) . . ?
C1 C2 C3 108.42(17) . . ?
C12 C3 C4 118.14(19) . . ?
C12 C3 C2 136.3(2) . . ?
C4 C3 C2 105.57(16) . . ?
C9 C4 C3 124.14(19) . . ?
C9 C4 C5 123.92(19) . . ?
C3 C4 C5 111.94(18) . . ?
C6 C5 C4 118.01(18) . . ?
C6 C5 C1 136.45(18) . . ?
C4 C5 C1 105.55(16) . . ?
C5 C6 C7 118.76(19) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C4 C9 C10 116.3(2) . . ?
C4 C9 C8 116.52(19) . . ?
C10 C9 C8 127.2(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.4(2) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 121.64(17) . . ?
C18 C13 N1 119.30(16) . . ?
C14 C13 N1 119.03(16) . . ?
C15 C14 C13 117.72(18) . . ?
C15 C14 C19 120.45(18) . . ?
C13 C14 C19 121.83(17) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 119.44(19) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 117.83(18) . . ?
C17 C18 C22 119.81(18) . . ?
C13 C18 C22 122.33(17) . . ?
C14 C19 C21 111.28(19) . . ?
C14 C19 C20 111.47(19) . . ?
C21 C19 C20 109.86(19) . . ?
C14 C19 H19A 108.0 . . ?
C21 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.27(18) . . ?
C18 C22 C23 111.28(18) . . ?
C24 C22 C23 110.12(18) . . ?
C18 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.05(17) . . ?
C26 C25 N2 119.02(17) . . ?
C30 C25 N2 118.88(17) . . ?
C27 C26 C25 117.49(19) . . ?
C27 C26 C31 119.61(18) . . ?
C25 C26 C31 122.90(17) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C29 119.91(19) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 117.65(19) . . ?
C29 C30 C34 121.37(19) . . ?
C25 C30 C34 120.98(17) . . ?
C26 C31 C32 111.55(19) . . ?
C26 C31 C33 111.55(18) . . ?
C32 C31 C33 109.92(19) . . ?
C26 C31 H31A 107.9 . . ?
C32 C31 H31A 107.9 . . ?
C33 C31 H31A 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.4(2) . . ?
C30 C34 C35 113.11(18) . . ?
C36 C34 C35 109.94(19) . . ?
C30 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 O1 114.8(2) . . ?
N3 C37 Al1 61.08(13) . . ?
O1 C37 Al1 53.86(11) . . ?
N3 C37 H37A 122.6 . . ?
O1 C37 H37A 122.6 . . ?
Al1 C37 H37A 174.6 . . ?
N3 C38 C40 106.6(2) . . ?
N3 C38 C41 108.9(3) . . ?
C40 C38 C41 109.8(3) . . ?
N3 C38 C39 112.5(2) . . ?
C40 C38 C39 108.4(3) . . ?
C41 C38 C39 110.5(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 O2 116.3(2) . . ?
N4 C42 Al1 61.95(13) . . ?
O2 C42 Al1 54.47(11) . . ?
N4 C42 H42A 121.8 . . ?
O2 C42 H42A 121.8 . . ?
Al1 C42 H42A 175.4 . . ?
N4 C43 C45 108.2(3) . . ?
N4 C43 C44 112.9(3) . . ?
C45 C43 C44 109.4(3) . . ?
N4 C43 C46 107.3(2) . . ?
C45 C43 C46 110.1(3) . . ?
C44 C43 C46 108.9(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3' C37' O1 117.1(6) . . ?
N3' C37' Al1 60.2(4) . . ?
O1 C37' Al1 57.1(3) . . ?
N3' C37' H37B 121.4 . . ?
O1 C37' H37B 121.4 . . ?
Al1 C37' H37B 175.6 . . ?
N3' C38' C39' 105.1(8) . . ?
N3' C38' C41' 108.6(9) . . ?
C39' C38' C41' 112.3(6) . . ?
N3' C38' C40' 114.8(8) . . ?
C39' C38' C40' 108.7(6) . . ?
C41' C38' C40' 107.5(6) . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N4' C42' O2 114.2(5) . . ?
N4' C42' Al1 61.4(4) . . ?
O2 C42' Al1 52.8(2) . . ?
N4' C42' H42B 122.9 . . ?
O2 C42' H42B 122.9 . . ?
Al1 C42' H42B 175.3 . . ?
N4' C43' C46' 112.3(9) . . ?
N4' C43' C44' 107.1(9) . . ?
C46' C43' C44' 109.2(6) . . ?
N4' C43' C45' 110.4(12) . . ?
C46' C43' C45' 109.5(7) . . ?
C44' C43' C45' 108.3(7) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C43' C46' H46D 109.5 . . ?
C43' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C43' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.054



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albigbiancynco
_database_code_depnum_ccdc_archive 'CCDC 2364138'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_vrf_PLAT260_albigbiancynco      
;
RESPONSE: 
Apparently, these THF molecules are disordered at more than 
two and three positions, respectively. However, attempts 
to increase the number of parts leads to poor molecular 
geometry, and its fixation worsens the residual factors. 
The nature of the disordered solvent is determined reliably 
on the basis of structural data, as well as 
on the basis of chemical considerations
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H170 Al N6 O12'
_chemical_formula_weight         2131.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -y, -z'

_cell_length_a                   17.4461(3)
_cell_length_b                   18.1446(3)
_cell_length_c                   22.2454(4)
_cell_angle_alpha                77.716(2)
_cell_angle_beta                 67.268(2)
_cell_angle_gamma                67.259(2)
_cell_volume                     5973.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14463
_cell_measurement_theta_min      1.7870
_cell_measurement_theta_max      26.7690

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_oxdiff_exptl_absorpt_empirical_full_max 1.122
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            93829
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26347
_reflns_number_gt                14394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26347
_refine_ls_number_parameters     1610
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.42781(5) 0.29426(5) 0.77011(4) 0.01612(19) Uani 1 1 d . . . . .
O1 O 0.45463(11) 0.36216(11) 0.69207(9) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.31220(12) 0.36238(12) 0.79016(9) 0.0207(4) Uani 1 1 d . . . . .
O3 O 0.39562(11) 0.23529(11) 0.85248(9) 0.0179(4) Uani 1 1 d . . . . .
O4 O 0.46025(11) 0.35064(12) 0.81041(9) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.40340(14) 0.21902(14) 0.73078(11) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.55265(13) 0.21940(14) 0.73653(11) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.33160(14) 0.47581(14) 0.72098(11) 0.0173(5) Uani 1 1 d . . . . .
N4 N 0.20990(15) 0.48857(15) 0.81467(11) 0.0253(6) Uani 1 1 d D . . . .
N5 N 0.38697(14) 0.32035(14) 0.92049(11) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.42229(16) 0.43617(15) 0.88904(11) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.47726(18) 0.15965(18) 0.70395(13) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.55810(17) 0.15957(17) 0.70754(13) 0.0153(6) Uani 1 1 d . . . . .
C3 C 0.63012(17) 0.08929(17) 0.67677(13) 0.0180(6) Uani 1 1 d . . . . .
C4 C 0.59116(17) 0.05007(18) 0.65420(13) 0.0190(6) Uani 1 1 d . . . . .
C5 C 0.49860(17) 0.09033(18) 0.66927(13) 0.0191(6) Uani 1 1 d . . . . .
C6 C 0.45218(19) 0.05856(19) 0.65003(14) 0.0243(7) Uani 1 1 d . . . . .
H6A H 0.390307 0.083444 0.659284 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4991(2) -0.0119(2) 0.61622(16) 0.0334(8) Uani 1 1 d . . . . .
H7A H 0.467080 -0.033588 0.602839 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5884(2) -0.0509(2) 0.60160(16) 0.0320(8) Uani 1 1 d . . . . .
H8A H 0.616777 -0.098265 0.578838 0.038 Uiso 1 1 calc R U . . .
C9 C 0.63832(19) -0.01911(19) 0.62117(14) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.73054(19) -0.0519(2) 0.61070(16) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.765745 -0.099190 0.588187 0.035 Uiso 1 1 calc R U . . .
C11 C 0.76823(19) -0.01494(19) 0.63320(15) 0.0270(7) Uani 1 1 d . . . . .
H11A H 0.829709 -0.037873 0.626346 0.032 Uiso 1 1 calc R U . . .
C12 C 0.71902(18) 0.05628(18) 0.66636(14) 0.0217(6) Uani 1 1 d . . . . .
H12A H 0.747182 0.080762 0.681148 0.026 Uiso 1 1 calc R U . . .
C13 C 0.31996(17) 0.21636(17) 0.73504(13) 0.0169(6) Uani 1 1 d . . . . .
C14 C 0.27850(17) 0.26528(18) 0.69012(13) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.19747(17) 0.26351(18) 0.69436(14) 0.0219(7) Uani 1 1 d . . . . .
H15A H 0.170420 0.295923 0.663539 0.026 Uiso 1 1 calc R U . . .
C16 C 0.15517(18) 0.21592(19) 0.74213(15) 0.0242(7) Uani 1 1 d . . . . .
C17 C 0.19652(18) 0.16882(18) 0.78588(14) 0.0222(7) Uani 1 1 d . . . . .
H17A H 0.168219 0.135834 0.818887 0.027 Uiso 1 1 calc R U . . .
C18 C 0.27827(17) 0.16760(17) 0.78368(13) 0.0183(6) Uani 1 1 d . . . . .
C19 C 0.32314(17) 0.31871(17) 0.63658(13) 0.0183(6) Uani 1 1 d . . . . .
H19A H 0.352172 0.339659 0.656771 0.022 Uiso 1 1 calc R U . . .
C20 C 0.39655(18) 0.27097(18) 0.58048(13) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.47723(18) 0.2836(2) 0.55453(14) 0.0271(7) Uani 1 1 d . . . . .
H21A H 0.486118 0.321509 0.572395 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5450(2) 0.2415(2) 0.50290(16) 0.0378(9) Uani 1 1 d . . . . .
H22A H 0.599418 0.251392 0.485423 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5339(2) 0.1855(2) 0.47680(17) 0.0443(10) Uani 1 1 d . . . . .
H23A H 0.580598 0.156363 0.441764 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4536(2) 0.1720(2) 0.50224(16) 0.0409(9) Uani 1 1 d . . . . .
H24A H 0.445216 0.133693 0.484456 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3855(2) 0.2147(2) 0.55375(15) 0.0316(8) Uani 1 1 d . . . . .
H25A H 0.330842 0.205314 0.570842 0.038 Uiso 1 1 calc R U . . .
C26 C 0.25707(18) 0.39209(18) 0.61358(14) 0.0221(7) Uani 1 1 d . . . . .
C27 C 0.2594(2) 0.4085(2) 0.54926(15) 0.0316(8) Uani 1 1 d . . . . .
H27A H 0.303082 0.372635 0.517348 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1984(2) 0.4768(2) 0.53095(17) 0.0407(9) Uani 1 1 d . . . . .
H28A H 0.201303 0.487571 0.486563 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1341(2) 0.5288(2) 0.57639(18) 0.0394(9) Uani 1 1 d . . . . .
H29A H 0.092186 0.575156 0.563834 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1312(2) 0.5129(2) 0.64100(18) 0.0349(8) Uani 1 1 d . . . . .
H30A H 0.087132 0.548732 0.672812 0.042 Uiso 1 1 calc R U . . .
C31 C 0.19191(18) 0.44543(19) 0.65921(16) 0.0266(7) Uani 1 1 d . . . . .
H31A H 0.189168 0.435232 0.703558 0.032 Uiso 1 1 calc R U . . .
C32 C 0.06821(19) 0.2145(2) 0.74514(16) 0.0323(8) Uani 1 1 d . . . . .
H32A H 0.045651 0.181714 0.784187 0.049 Uiso 1 1 calc R U . . .
H32B H 0.076362 0.191628 0.706071 0.049 Uiso 1 1 calc R U . . .
H32C H 0.025907 0.269268 0.747130 0.049 Uiso 1 1 calc R U . . .
C33 C 0.31621(18) 0.11366(17) 0.83551(13) 0.0188(6) Uani 1 1 d D . . . .
H33A H 0.377196 0.115334 0.822508 0.023 Uiso 1 1 calc R U . A 1
C34 C 0.3278(7) 0.0251(3) 0.8344(7) 0.0221(10) Uani 0.583(15) 1 d DG U P B 1
C35 C 0.4089(6) -0.0255(4) 0.7978(6) 0.0249(13) Uani 0.583(15) 1 d G U P B 1
H35A H 0.457682 -0.006836 0.777350 0.030 Uiso 0.583(15) 1 calc R U P B 1
C36 C 0.4187(6) -0.1034(4) 0.7912(4) 0.0285(15) Uani 0.583(15) 1 d G U P B 1
H36A H 0.474181 -0.138004 0.766186 0.034 Uiso 0.583(15) 1 calc R U P B 1
C37 C 0.3474(7) -0.1307(2) 0.8212(5) 0.0281(17) Uani 0.583(15) 1 d G U P B 1
H37A H 0.354137 -0.183943 0.816644 0.034 Uiso 0.583(15) 1 calc R U P B 1
C38 C 0.2663(6) -0.0801(4) 0.8578(5) 0.0237(14) Uani 0.583(15) 1 d G U P B 1
H38A H 0.217594 -0.098715 0.878269 0.028 Uiso 0.583(15) 1 calc R U P B 1
C39 C 0.2565(6) -0.0021(4) 0.8644(6) 0.0230(12) Uani 0.583(15) 1 d G U P B 1
H39A H 0.201093 0.032454 0.889435 0.028 Uiso 0.583(15) 1 calc R U P B 1
C34' C 0.3169(10) 0.0277(4) 0.8388(10) 0.0221(10) Uani 0.417(15) 1 d DG U P B 2
C35' C 0.3907(8) -0.0279(7) 0.7998(9) 0.0249(13) Uani 0.417(15) 1 d G U P B 2
H35B H 0.441658 -0.013913 0.773922 0.030 Uiso 0.417(15) 1 calc R U P B 2
C36' C 0.3901(7) -0.1040(5) 0.7988(6) 0.0285(15) Uani 0.417(15) 1 d G U P B 2
H36B H 0.440539 -0.141979 0.772178 0.034 Uiso 0.417(15) 1 calc R U P B 2
C37' C 0.3156(9) -0.1245(4) 0.8367(5) 0.0281(17) Uani 0.417(15) 1 d G U P B 2
H37B H 0.315098 -0.176464 0.835978 0.034 Uiso 0.417(15) 1 calc R U P B 2
C38' C 0.2417(7) -0.0689(6) 0.8756(6) 0.0237(14) Uani 0.417(15) 1 d G U P B 2
H38B H 0.190774 -0.082882 0.901522 0.028 Uiso 0.417(15) 1 calc R U P B 2
C39' C 0.2424(8) 0.0072(5) 0.8767(8) 0.0230(12) Uani 0.417(15) 1 d G U P B 2
H39B H 0.191891 0.045185 0.903266 0.028 Uiso 0.417(15) 1 calc R U P B 2
C40 C 0.26698(18) 0.14528(18) 0.90365(14) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.2936(2) 0.0996(2) 0.95571(15) 0.0297(7) Uani 1 1 d . . . . .
H41A H 0.340732 0.049826 0.948083 0.036 Uiso 1 1 calc R U . . .
C42 C 0.2521(2) 0.1258(2) 1.01869(15) 0.0365(8) Uani 1 1 d . . . . .
H42A H 0.270681 0.093886 1.053630 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1842(2) 0.1980(2) 1.03005(16) 0.0372(9) Uani 1 1 d . . . . .
H43A H 0.155491 0.215808 1.072930 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1579(2) 0.2442(2) 0.97934(16) 0.0365(9) Uani 1 1 d . . . . .
H44A H 0.111477 0.294283 0.987175 0.044 Uiso 1 1 calc R U . . .
C45 C 0.19914(19) 0.2179(2) 0.91637(15) 0.0285(7) Uani 1 1 d . . . . .
H45A H 0.180317 0.250469 0.881720 0.034 Uiso 1 1 calc R U . . .
C46 C 0.63312(16) 0.22552(17) 0.73520(13) 0.0166(6) Uani 1 1 d . . . . .
C47 C 0.68440(17) 0.26085(17) 0.68040(13) 0.0182(6) Uani 1 1 d . . . . .
C48 C 0.76012(18) 0.26707(18) 0.68253(14) 0.0212(6) Uani 1 1 d . . . . .
H48A H 0.794430 0.291639 0.645587 0.025 Uiso 1 1 calc R U . . .
C49 C 0.78773(18) 0.23892(19) 0.73629(15) 0.0238(7) Uani 1 1 d . . . . .
C50 C 0.73665(18) 0.20300(18) 0.78976(14) 0.0217(7) Uani 1 1 d . . . . .
H50A H 0.754563 0.182872 0.827055 0.026 Uiso 1 1 calc R U . . .
C51 C 0.66033(17) 0.19581(17) 0.79003(13) 0.0177(6) Uani 1 1 d . . . . .
C52 C 0.66089(17) 0.29299(17) 0.61753(13) 0.0190(6) Uani 1 1 d . . . . .
H52A H 0.610992 0.275553 0.622034 0.023 Uiso 1 1 calc R U . . .
C53 C 0.73812(18) 0.25422(18) 0.55850(13) 0.0199(6) Uani 1 1 d . . . . .
C54 C 0.74224(19) 0.18618(18) 0.53643(14) 0.0233(7) Uani 1 1 d . . . . .
H54A H 0.694893 0.165695 0.556907 0.028 Uiso 1 1 calc R U . . .
C55 C 0.8146(2) 0.1474(2) 0.48476(15) 0.0302(8) Uani 1 1 d . . . . .
H55A H 0.815774 0.101403 0.470092 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8846(2) 0.1757(2) 0.45482(16) 0.0333(8) Uani 1 1 d . . . . .
H56A H 0.934848 0.148329 0.420614 0.040 Uiso 1 1 calc R U . . .
C57 C 0.88070(19) 0.2442(2) 0.47524(15) 0.0300(8) Uani 1 1 d . . . . .
H57A H 0.928246 0.264439 0.454500 0.036 Uiso 1 1 calc R U . . .
C58 C 0.80786(18) 0.28395(19) 0.52586(14) 0.0238(7) Uani 1 1 d . . . . .
H58A H 0.805428 0.331892 0.538438 0.029 Uiso 1 1 calc R U . . .
C59 C 0.62855(17) 0.38453(18) 0.60765(14) 0.0193(6) Uani 1 1 d . . . . .
C60 C 0.61198(18) 0.43454(18) 0.65373(14) 0.0224(7) Uani 1 1 d . . . . .
H60A H 0.623042 0.411671 0.693412 0.027 Uiso 1 1 calc R U . . .
C61 C 0.57948(18) 0.51754(19) 0.64312(15) 0.0256(7) Uani 1 1 d . . . . .
H61A H 0.568390 0.550617 0.675486 0.031 Uiso 1 1 calc R U . . .
C62 C 0.56330(18) 0.55195(19) 0.58557(15) 0.0252(7) Uani 1 1 d . . . . .
H62A H 0.541731 0.608603 0.578103 0.030 Uiso 1 1 calc R U . . .
C63 C 0.57868(18) 0.50344(18) 0.53886(14) 0.0234(7) Uani 1 1 d . . . . .
H63A H 0.567587 0.526720 0.499250 0.028 Uiso 1 1 calc R U . . .
C64 C 0.61048(17) 0.42041(18) 0.55011(14) 0.0213(6) Uani 1 1 d . . . . .
H64A H 0.620080 0.387502 0.518121 0.026 Uiso 1 1 calc R U . . .
C65 C 0.87186(19) 0.2450(2) 0.73644(16) 0.0317(8) Uani 1 1 d . . . . .
H65A H 0.868557 0.243758 0.781610 0.048 Uiso 1 1 calc R U . . .
H65B H 0.879029 0.295293 0.712740 0.048 Uiso 1 1 calc R U . . .
H65C H 0.922429 0.199702 0.715065 0.048 Uiso 1 1 calc R U . . .
C66 C 0.60841(17) 0.15270(17) 0.84876(13) 0.0188(6) Uani 1 1 d . . . . .
H66A H 0.545739 0.175648 0.849953 0.023 Uiso 1 1 calc R U . . .
C67 C 0.60786(17) 0.16927(18) 0.91350(14) 0.0203(6) Uani 1 1 d . . . . .
C68 C 0.59340(18) 0.24727(18) 0.92388(14) 0.0227(7) Uani 1 1 d . . . . .
H68A H 0.585521 0.288699 0.890297 0.027 Uiso 1 1 calc R U . . .
C69 C 0.59030(19) 0.2655(2) 0.98248(15) 0.0279(7) Uani 1 1 d . . . . .
H69A H 0.581463 0.318938 0.988377 0.034 Uiso 1 1 calc R U . . .
C70 C 0.6000(2) 0.2064(2) 1.03212(16) 0.0326(8) Uani 1 1 d . . . . .
H70A H 0.597513 0.218984 1.072302 0.039 Uiso 1 1 calc R U . . .
C71 C 0.6134(2) 0.1290(2) 1.02331(15) 0.0342(8) Uani 1 1 d . . . . .
H71A H 0.620017 0.088112 1.057455 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6171(2) 0.1106(2) 0.96424(15) 0.0292(7) Uani 1 1 d . . . . .
H72A H 0.626163 0.057039 0.958613 0.035 Uiso 1 1 calc R U . . .
C73 C 0.63927(18) 0.06425(18) 0.83929(13) 0.0196(6) Uani 1 1 d . . . . .
C74 C 0.5786(2) 0.0270(2) 0.84912(15) 0.0290(7) Uani 1 1 d . . . . .
H74A H 0.517339 0.057312 0.862419 0.035 Uiso 1 1 calc R U . . .
C75 C 0.6062(2) -0.0537(2) 0.83980(18) 0.0368(8) Uani 1 1 d . . . . .
H75A H 0.563700 -0.078205 0.847239 0.044 Uiso 1 1 calc R U . . .
C76 C 0.6947(2) -0.0985(2) 0.81984(16) 0.0349(8) Uani 1 1 d . . . . .
H76A H 0.713699 -0.153555 0.812887 0.042 Uiso 1 1 calc R U . . .
C77 C 0.7562(2) -0.0619(2) 0.80998(15) 0.0293(7) Uani 1 1 d . . . . .
H77A H 0.817411 -0.092252 0.796310 0.035 Uiso 1 1 calc R U . . .
C78 C 0.72877(19) 0.01756(18) 0.81987(14) 0.0238(7) Uani 1 1 d . . . . .
H78A H 0.771447 0.041420 0.813406 0.029 Uiso 1 1 calc R U . . .
C79 C 0.41159(17) 0.43484(18) 0.68357(13) 0.0168(6) Uani 1 1 d . . . . .
H79 H 0.4353(16) 0.4680(17) 0.6439(13) 0.015(7) Uiso 1 1 d . . . . .
C80 C 0.29135(18) 0.56270(17) 0.70444(13) 0.0196(6) Uani 1 1 d . . . . .
H80A H 0.225933 0.575111 0.722111 0.024 Uiso 1 1 calc R U . . .
C81 C 0.31536(18) 0.58726(18) 0.63121(14) 0.0224(7) Uani 1 1 d . . . . .
H81A H 0.379218 0.579443 0.611626 0.027 Uiso 1 1 calc R U . . .
H81B H 0.302018 0.553852 0.609349 0.027 Uiso 1 1 calc R U . . .
C82 C 0.2614(2) 0.67537(19) 0.62199(15) 0.0270(7) Uani 1 1 d . . . . .
H82A H 0.277073 0.692425 0.574744 0.032 Uiso 1 1 calc R U . . .
H82B H 0.197854 0.681910 0.639355 0.032 Uiso 1 1 calc R U . . .
C83 C 0.2780(2) 0.7286(2) 0.65667(16) 0.0357(8) Uani 1 1 d . . . . .
H83A H 0.239808 0.784738 0.651494 0.043 Uiso 1 1 calc R U . . .
H83B H 0.340254 0.726410 0.636229 0.043 Uiso 1 1 calc R U . . .
C84 C 0.2592(2) 0.7022(2) 0.72917(16) 0.0354(8) Uani 1 1 d . . . . .
H84A H 0.195227 0.711377 0.750849 0.042 Uiso 1 1 calc R U . . .
H84B H 0.275501 0.734849 0.749493 0.042 Uiso 1 1 calc R U . . .
C85 C 0.3114(2) 0.61313(18) 0.73952(15) 0.0258(7) Uani 1 1 d . . . . .
H85A H 0.375405 0.604708 0.722225 0.031 Uiso 1 1 calc R U . . .
H85B H 0.294909 0.596366 0.786819 0.031 Uiso 1 1 calc R U . . .
C86 C 0.28081(17) 0.43973(18) 0.78057(13) 0.0186(6) Uani 1 1 d . . . . .
C87 C 0.1562(9) 0.4503(8) 0.8707(3) 0.0264(18) Uani 0.553(14) 1 d D U P C 1
H87A H 0.196494 0.402288 0.888191 0.032 Uiso 0.553(14) 1 calc R U P C 1
C88 C 0.0917(8) 0.4242(7) 0.8565(7) 0.032(2) Uani 0.553(14) 1 d D U P C 1
H88A H 0.124778 0.385502 0.822270 0.039 Uiso 0.553(14) 1 calc R U P C 1
H88B H 0.060108 0.397223 0.896514 0.039 Uiso 0.553(14) 1 calc R U P C 1
C89 C 0.0251(9) 0.4966(7) 0.8336(7) 0.038(2) Uani 0.553(14) 1 d D U P C 1
H89A H -0.017487 0.479014 0.826243 0.046 Uiso 0.553(14) 1 calc R U P C 1
H89B H 0.056383 0.520712 0.791538 0.046 Uiso 0.553(14) 1 calc R U P C 1
C90 C -0.0249(7) 0.5596(8) 0.8838(7) 0.041(2) Uani 0.553(14) 1 d D U P C 1
H90A H -0.064247 0.607229 0.866094 0.049 Uiso 0.553(14) 1 calc R U P C 1
H90B H -0.062292 0.537591 0.923940 0.049 Uiso 0.553(14) 1 calc R U P C 1
C91 C 0.0372(8) 0.5848(7) 0.9013(8) 0.039(2) Uani 0.553(14) 1 d D U P C 1
H91A H 0.002726 0.621065 0.937258 0.047 Uiso 0.553(14) 1 calc R U P C 1
H91B H 0.068218 0.614352 0.862976 0.047 Uiso 0.553(14) 1 calc R U P C 1
C92 C 0.1049(7) 0.5113(6) 0.9224(6) 0.029(2) Uani 0.553(14) 1 d D U P C 1
H92A H 0.146799 0.528604 0.930987 0.035 Uiso 0.553(14) 1 calc R U P C 1
H92B H 0.074016 0.485564 0.963685 0.035 Uiso 0.553(14) 1 calc R U P C 1
C87' C 0.1582(11) 0.4630(10) 0.8795(4) 0.0264(18) Uani 0.447(14) 1 d D U P C 2
H87B H 0.195732 0.413718 0.898093 0.032 Uiso 0.447(14) 1 calc R U P C 2
C88' C 0.0871(11) 0.4455(8) 0.8666(9) 0.032(2) Uani 0.447(14) 1 d D U P C 2
H88C H 0.116299 0.405231 0.833764 0.039 Uiso 0.447(14) 1 calc R U P C 2
H88D H 0.053234 0.421631 0.907549 0.039 Uiso 0.447(14) 1 calc R U P C 2
C89' C 0.0225(12) 0.5188(8) 0.8424(9) 0.038(2) Uani 0.447(14) 1 d D U P C 2
H89C H -0.024642 0.503754 0.839261 0.046 Uiso 0.447(14) 1 calc R U P C 2
H89D H 0.053864 0.538834 0.798348 0.046 Uiso 0.447(14) 1 calc R U P C 2
C90' C -0.0182(9) 0.5843(9) 0.8898(8) 0.041(2) Uani 0.447(14) 1 d D U P C 2
H90C H -0.057015 0.632948 0.872562 0.049 Uiso 0.447(14) 1 calc R U P C 2
H90D H -0.054846 0.566014 0.932461 0.049 Uiso 0.447(14) 1 calc R U P C 2
C91' C 0.0532(10) 0.6046(9) 0.8995(10) 0.039(2) Uani 0.447(14) 1 d D U P C 2
H91C H 0.025007 0.646362 0.930983 0.047 Uiso 0.447(14) 1 calc R U P C 2
H91D H 0.087060 0.626448 0.857345 0.047 Uiso 0.447(14) 1 calc R U P C 2
C92' C 0.1162(10) 0.5309(8) 0.9248(8) 0.029(2) Uani 0.447(14) 1 d D U P C 2
H92C H 0.163159 0.545666 0.928409 0.035 Uiso 0.447(14) 1 calc R U P C 2
H92D H 0.083399 0.512295 0.968932 0.035 Uiso 0.447(14) 1 calc R U P C 2
C93 C 0.37638(17) 0.25756(18) 0.90793(14) 0.0182(6) Uani 1 1 d . . . . .
H93 H 0.3533(17) 0.2228(17) 0.9479(14) 0.018(7) Uiso 1 1 d . . . . .
C94 C 0.36188(18) 0.33744(18) 0.98948(13) 0.0227(7) Uani 1 1 d . . . . .
H94A H 0.403587 0.362547 0.989888 0.027 Uiso 1 1 calc R U . . .
C95 C 0.26947(19) 0.3984(2) 1.01398(15) 0.0297(8) Uani 1 1 d . . . . .
H95A H 0.225236 0.374990 1.017036 0.036 Uiso 1 1 calc R U . . .
H95B H 0.263825 0.446456 0.982837 0.036 Uiso 1 1 calc R U . . .
C96 C 0.2523(2) 0.4220(2) 1.08120(16) 0.0375(9) Uani 1 1 d . . . . .
H96A H 0.190694 0.458529 1.098404 0.045 Uiso 1 1 calc R U . . .
H96B H 0.292100 0.451120 1.076957 0.045 Uiso 1 1 calc R U . . .
C97 C 0.2678(2) 0.3474(2) 1.12969(16) 0.0426(9) Uani 1 1 d . . . . .
H97A H 0.261377 0.363999 1.171498 0.051 Uiso 1 1 calc R U . . .
H97B H 0.222602 0.322617 1.138607 0.051 Uiso 1 1 calc R U . . .
C98 C 0.3583(2) 0.2868(2) 1.10287(14) 0.0316(8) Uani 1 1 d . . . . .
H98A H 0.365251 0.238880 1.134065 0.038 Uiso 1 1 calc R U . . .
H98B H 0.403569 0.309940 1.097819 0.038 Uiso 1 1 calc R U . . .
C99 C 0.3724(2) 0.2622(2) 1.03647(14) 0.0272(7) Uani 1 1 d . . . . .
H99A H 0.432217 0.222536 1.019384 0.033 Uiso 1 1 calc R U . . .
H99B H 0.328503 0.237570 1.041214 0.033 Uiso 1 1 calc R U . . .
C100 C 0.42565(17) 0.37373(18) 0.86917(14) 0.0182(6) Uani 1 1 d . . . . .
C101 C 0.4611(2) 0.49074(18) 0.83815(15) 0.0255(7) Uani 1 1 d . . . . .
H10B H 0.453081 0.488848 0.796408 0.031 Uiso 1 1 calc R U . . .
C102 C 0.4128(2) 0.57497(19) 0.86087(16) 0.0316(8) Uani 1 1 d . . . . .
H10C H 0.348786 0.588646 0.870425 0.038 Uiso 1 1 calc R U . . .
H10D H 0.433356 0.613414 0.825291 0.038 Uiso 1 1 calc R U . . .
C103 C 0.4281(2) 0.5834(2) 0.92197(16) 0.0340(8) Uani 1 1 d . . . . .
H10E H 0.399001 0.639831 0.933383 0.041 Uiso 1 1 calc R U . . .
H10F H 0.401380 0.549771 0.959104 0.041 Uiso 1 1 calc R U . . .
C104 C 0.5265(2) 0.5578(2) 0.91070(16) 0.0368(8) Uani 1 1 d . . . . .
H10G H 0.551590 0.595731 0.877326 0.044 Uiso 1 1 calc R U . . .
H10H H 0.534687 0.560052 0.951807 0.044 Uiso 1 1 calc R U . . .
C105 C 0.5755(2) 0.4736(2) 0.88809(15) 0.0327(8) Uani 1 1 d . . . . .
H10I H 0.555267 0.434908 0.923582 0.039 Uiso 1 1 calc R U . . .
H10J H 0.639482 0.460317 0.878477 0.039 Uiso 1 1 calc R U . . .
C106 C 0.5601(2) 0.4656(2) 0.82726(15) 0.0305(8) Uani 1 1 d . . . . .
H10K H 0.589663 0.409296 0.815516 0.037 Uiso 1 1 calc R U . . .
H10L H 0.586587 0.499578 0.790343 0.037 Uiso 1 1 calc R U . . .
O1S O 0.944(2) 0.8442(14) 0.6839(17) 0.047(2) Uani 0.585(17) 1 d D U P D 1
C1S C 1.0026(6) 0.8041(4) 0.7202(5) 0.034(3) Uani 0.585(17) 1 d D U P D 1
H1SA H 0.995489 0.839253 0.751836 0.041 Uiso 0.585(17) 1 calc R U P D 1
H1SB H 1.064770 0.787341 0.690650 0.041 Uiso 0.585(17) 1 calc R U P D 1
C2S C 0.9765(11) 0.7323(7) 0.7551(6) 0.095(5) Uani 0.585(17) 1 d D U P D 1
H2SA H 0.927736 0.745846 0.797205 0.115 Uiso 0.585(17) 1 calc R U P D 1
H2SB H 1.027161 0.687646 0.763399 0.115 Uiso 0.585(17) 1 calc R U P D 1
C3S C 0.9468(9) 0.7111(5) 0.7073(6) 0.076(4) Uani 0.585(17) 1 d D U P D 1
H3SA H 0.997739 0.677964 0.673497 0.092 Uiso 0.585(17) 1 calc R U P D 1
H3SB H 0.904343 0.682154 0.730036 0.092 Uiso 0.585(17) 1 calc R U P D 1
C4S C 0.9038(11) 0.7917(7) 0.6782(7) 0.040(3) Uani 0.585(17) 1 d D U P D 1
H4SA H 0.913601 0.788839 0.631785 0.048 Uiso 0.585(17) 1 calc R U P D 1
H4SB H 0.839492 0.811080 0.702170 0.048 Uiso 0.585(17) 1 calc R U P D 1
O1Q O 0.940(3) 0.839(2) 0.690(2) 0.047(2) Uani 0.415(17) 1 d D U P D 2
C1Q C 0.9967(18) 0.8041(10) 0.7279(13) 0.125(11) Uani 0.415(17) 1 d D U P D 2
H1QA H 0.967365 0.823818 0.772196 0.150 Uiso 0.415(17) 1 calc R U P D 2
H1QB H 1.052299 0.816213 0.706583 0.150 Uiso 0.415(17) 1 calc R U P D 2
C2Q C 1.0135(8) 0.7162(9) 0.7306(11) 0.076(5) Uani 0.415(17) 1 d D U P D 2
H2QA H 1.036541 0.685864 0.766190 0.092 Uiso 0.415(17) 1 calc R U P D 2
H2QB H 1.054138 0.693112 0.688507 0.092 Uiso 0.415(17) 1 calc R U P D 2
C3Q C 0.9206(7) 0.7202(9) 0.7447(10) 0.070(5) Uani 0.415(17) 1 d D U P D 2
H3QA H 0.916734 0.667968 0.742295 0.084 Uiso 0.415(17) 1 calc R U P D 2
H3QB H 0.879472 0.742699 0.786915 0.084 Uiso 0.415(17) 1 calc R U P D 2
C4Q C 0.909(2) 0.7778(14) 0.6870(11) 0.062(7) Uani 0.415(17) 1 d D U P D 2
H4QA H 0.943595 0.750950 0.645759 0.075 Uiso 0.415(17) 1 calc R U P D 2
H4QB H 0.845728 0.800580 0.690473 0.075 Uiso 0.415(17) 1 calc R U P D 2
O2S O 0.8363(2) 0.5262(3) 0.6366(2) 0.0811(14) Uani 0.827(5) 1 d D U P E 1
C5S C 0.8985(4) 0.5309(4) 0.6610(3) 0.087(2) Uani 0.827(5) 1 d D U P E 1
H5SA H 0.886653 0.587549 0.666203 0.104 Uiso 0.827(5) 1 calc R U P E 1
H5SB H 0.958965 0.509491 0.629696 0.104 Uiso 0.827(5) 1 calc R U P E 1
C6S C 0.8915(4) 0.4840(4) 0.7248(3) 0.077(2) Uani 0.827(5) 1 d D U P E 1
H6SA H 0.895775 0.512504 0.756114 0.093 Uiso 0.827(5) 1 calc R U P E 1
H6SB H 0.938098 0.430582 0.719970 0.093 Uiso 0.827(5) 1 calc R U P E 1
C7S C 0.8014(3) 0.4771(3) 0.7465(2) 0.0565(15) Uani 0.827(5) 1 d D U P E 1
H7SA H 0.756067 0.521897 0.773037 0.068 Uiso 0.827(5) 1 calc R U P E 1
H7SB H 0.800058 0.425793 0.772480 0.068 Uiso 0.827(5) 1 calc R U P E 1
C8S C 0.7862(3) 0.4809(3) 0.6835(2) 0.0529(14) Uani 0.827(5) 1 d D U P E 1
H8SA H 0.806041 0.426293 0.669506 0.063 Uiso 0.827(5) 1 calc R U P E 1
H8SB H 0.722730 0.507142 0.688994 0.063 Uiso 0.827(5) 1 calc R U P E 1
O2Q O 0.8574(13) 0.4535(14) 0.6486(9) 0.0811(14) Uani 0.173(5) 1 d D U P E 2
C5Q C 0.912(2) 0.500(2) 0.6370(16) 0.087(2) Uani 0.173(5) 1 d D U P E 2
H5QA H 0.880775 0.558338 0.640278 0.104 Uiso 0.173(5) 1 calc R U P E 2
H5QB H 0.965907 0.487865 0.597674 0.104 Uiso 0.173(5) 1 calc R U P E 2
C6Q C 0.9240(17) 0.454(2) 0.6988(12) 0.077(2) Uani 0.173(5) 1 d D U P E 2
H6QA H 0.962284 0.473008 0.710200 0.093 Uiso 0.173(5) 1 calc R U P E 2
H6QB H 0.957425 0.397133 0.688831 0.093 Uiso 0.173(5) 1 calc R U P E 2
C7Q C 0.8455(16) 0.4548(18) 0.7589(10) 0.0565(15) Uani 0.173(5) 1 d D U P E 2
H7QA H 0.824145 0.500453 0.785636 0.068 Uiso 0.173(5) 1 calc R U P E 2
H7QB H 0.851907 0.403348 0.786097 0.068 Uiso 0.173(5) 1 calc R U P E 2
C8Q C 0.7961(14) 0.467(2) 0.7135(10) 0.0529(14) Uani 0.173(5) 1 d D U P E 2
H8QA H 0.762951 0.429018 0.727229 0.063 Uiso 0.173(5) 1 calc R U P E 2
H8QB H 0.753292 0.522107 0.714818 0.063 Uiso 0.173(5) 1 calc R U P E 2
O3S O 0.25786(18) -0.07399(15) 0.61572(12) 0.0403(8) Uani 0.911(4) 1 d D U P F
1
C9S C 0.2657(3) -0.0028(2) 0.57583(19) 0.0457(12) Uani 0.911(4) 1 d D U P F 1
H9SA H 0.218381 0.020392 0.556260 0.055 Uiso 0.911(4) 1 calc R U P F 1
H9SB H 0.323491 -0.014884 0.540077 0.055 Uiso 0.911(4) 1 calc R U P F 1
C10S C 0.2580(3) 0.0552(3) 0.6188(2) 0.0494(13) Uani 0.911(4) 1 d D U P F 1
H10M H 0.313061 0.067964 0.603932 0.059 Uiso 0.911(4) 1 calc R U P F 1
H10N H 0.208295 0.105524 0.617975 0.059 Uiso 0.911(4) 1 calc R U P F 1
C11S C 0.2419(3) 0.0141(2) 0.6864(2) 0.0406(11) Uani 0.911(4) 1 d D U P F 1
H11B H 0.276474 0.023020 0.708760 0.049 Uiso 0.911(4) 1 calc R U P F 1
H11C H 0.178522 0.033137 0.713071 0.049 Uiso 0.911(4) 1 calc R U P F 1
C12S C 0.2727(3) -0.0724(2) 0.67410(19) 0.0412(12) Uani 0.911(4) 1 d D U P F 1
H12B H 0.336222 -0.098078 0.668560 0.049 Uiso 0.911(4) 1 calc R U P F 1
H12C H 0.239052 -0.101267 0.711192 0.049 Uiso 0.911(4) 1 calc R U P F 1
O3Q O 0.3139(17) -0.0663(14) 0.6207(13) 0.0403(8) Uani 0.089(4) 1 d D U P F 2
C9Q C 0.287(3) 0.0130(18) 0.5913(16) 0.0457(12) Uani 0.089(4) 1 d D U P F 2
H9QA H 0.258811 0.014720 0.559782 0.055 Uiso 0.089(4) 1 calc R U P F 2
H9QB H 0.338766 0.030683 0.567623 0.055 Uiso 0.089(4) 1 calc R U P F 2
C10Q C 0.223(3) 0.0666(18) 0.645(2) 0.0494(13) Uani 0.089(4) 1 d D U P F 2
H10O H 0.164883 0.092736 0.638221 0.059 Uiso 0.089(4) 1 calc R U P F 2
H10P H 0.244932 0.108715 0.646072 0.059 Uiso 0.089(4) 1 calc R U P F 2
C11Q C 0.214(3) 0.014(2) 0.7072(15) 0.0406(11) Uani 0.089(4) 1 d D U P F 2
H11D H 0.249700 0.018039 0.730724 0.049 Uiso 0.089(4) 1 calc R U P F 2
H11E H 0.151417 0.027360 0.736302 0.049 Uiso 0.089(4) 1 calc R U P F 2
C12Q C 0.248(3) -0.068(2) 0.6833(18) 0.0412(12) Uani 0.089(4) 1 d D U P F 2
H12D H 0.273992 -0.108880 0.713814 0.049 Uiso 0.089(4) 1 calc R U P F 2
H12E H 0.199842 -0.080740 0.679848 0.049 Uiso 0.089(4) 1 calc R U P F 2
O4S O 0.5211(2) 0.70731(19) 0.73161(14) 0.0526(9) Uani 0.880(4) 1 d D U P G 1
C13S C 0.5358(3) 0.7362(3) 0.66464(17) 0.0455(12) Uani 0.880(4) 1 d D U P G 1
H13A H 0.506950 0.795091 0.660684 0.055 Uiso 0.880(4) 1 calc R U P G 1
H13B H 0.512059 0.710935 0.643869 0.055 Uiso 0.880(4) 1 calc R U P G 1
C14S C 0.6338(3) 0.7137(4) 0.6334(3) 0.0479(14) Uani 0.880(4) 1 d D U P G 1
H14A H 0.650153 0.749831 0.594202 0.057 Uiso 0.880(4) 1 calc R U P G 1
H14B H 0.661217 0.657635 0.621120 0.057 Uiso 0.880(4) 1 calc R U P G 1
C15S C 0.6595(3) 0.7242(3) 0.6871(2) 0.0524(13) Uani 0.880(4) 1 d D U P G 1
H15B H 0.652272 0.780896 0.687827 0.063 Uiso 0.880(4) 1 calc R U P G 1
H15C H 0.721446 0.690526 0.682244 0.063 Uiso 0.880(4) 1 calc R U P G 1
C16S C 0.5963(4) 0.6972(7) 0.7476(3) 0.0569(14) Uani 0.880(4) 1 d D U P G 1
H16A H 0.623891 0.640279 0.760759 0.068 Uiso 0.880(4) 1 calc R U P G 1
H16B H 0.579187 0.729903 0.784030 0.068 Uiso 0.880(4) 1 calc R U P G 1
O4Q O 0.6954(14) 0.7410(14) 0.6441(9) 0.0526(9) Uani 0.120(4) 1 d D U P G 2
C13Q C 0.661(2) 0.746(2) 0.7131(9) 0.0455(12) Uani 0.120(4) 1 d D U P G 2
H13C H 0.630973 0.802159 0.724085 0.055 Uiso 0.120(4) 1 calc R U P G 2
H13D H 0.709529 0.721091 0.731704 0.055 Uiso 0.120(4) 1 calc R U P G 2
C14Q C 0.597(3) 0.701(4) 0.7400(16) 0.0479(14) Uani 0.120(4) 1 d D U P G 2
H14C H 0.626806 0.643075 0.749769 0.057 Uiso 0.120(4) 1 calc R U P G 2
H14D H 0.548460 0.723668 0.779708 0.057 Uiso 0.120(4) 1 calc R U P G 2
C15Q C 0.5660(18) 0.715(2) 0.6833(17) 0.0524(13) Uani 0.120(4) 1 d D U P G 2
H15D H 0.522680 0.769050 0.681572 0.063 Uiso 0.120(4) 1 calc R U P G 2
H15E H 0.538987 0.674612 0.685562 0.063 Uiso 0.120(4) 1 calc R U P G 2
C16Q C 0.649(3) 0.705(4) 0.6258(17) 0.0569(14) Uani 0.120(4) 1 d D U P G 2
H16C H 0.683636 0.647164 0.618876 0.068 Uiso 0.120(4) 1 calc R U P G 2
H16D H 0.636761 0.732072 0.585507 0.068 Uiso 0.120(4) 1 calc R U P G 2
O5S O 0.9573(6) 0.6808(8) 0.5300(5) 0.0703(13) Uani 0.647(10) 1 d D U P H 1
C17S C 0.8650(6) 0.7052(6) 0.5440(4) 0.063(2) Uani 0.647(10) 1 d D U P H 1
H17B H 0.833401 0.746782 0.575865 0.076 Uiso 0.647(10) 1 calc R U P H 1
H17C H 0.844000 0.659052 0.562565 0.076 Uiso 0.647(10) 1 calc R U P H 1
C18S C 0.8492(6) 0.7380(8) 0.4807(4) 0.078(3) Uani 0.647(10) 1 d D U P H 1
H18A H 0.843149 0.795472 0.471436 0.094 Uiso 0.647(10) 1 calc R U P H 1
H18B H 0.796131 0.730859 0.479936 0.094 Uiso 0.647(10) 1 calc R U P H 1
C19S C 0.9320(5) 0.6869(7) 0.4341(4) 0.066(3) Uani 0.647(10) 1 d D U P H 1
H19B H 0.921206 0.642458 0.423284 0.079 Uiso 0.647(10) 1 calc R U P H 1
H19C H 0.951904 0.719235 0.393125 0.079 Uiso 0.647(10) 1 calc R U P H 1
C20S C 1.0009(5) 0.6544(7) 0.4658(4) 0.069(2) Uani 0.647(10) 1 d D U P H 1
H20A H 1.024618 0.595095 0.467212 0.083 Uiso 0.647(10) 1 calc R U P H 1
H20B H 1.050242 0.675247 0.441738 0.083 Uiso 0.647(10) 1 calc R U P H 1
O5Q O 0.9674(12) 0.6702(13) 0.5221(11) 0.0703(13) Uani 0.353(10) 1 d D U P H 2
C17Q C 0.8840(11) 0.7288(11) 0.5246(8) 0.063(2) Uani 0.353(10) 1 d D U P H 2
H17D H 0.883940 0.783413 0.524576 0.076 Uiso 0.353(10) 1 calc R U P H 2
H17E H 0.836229 0.718452 0.563799 0.076 Uiso 0.353(10) 1 calc R U P H 2
C18Q C 0.8739(15) 0.7186(13) 0.4632(10) 0.078(3) Uani 0.353(10) 1 d D U P H 2
H18C H 0.816520 0.711082 0.474726 0.094 Uiso 0.353(10) 1 calc R U P H 2
H18D H 0.872163 0.768670 0.434451 0.094 Uiso 0.353(10) 1 calc R U P H 2
C19Q C 0.9453(11) 0.6500(11) 0.4255(8) 0.066(3) Uani 0.353(10) 1 d D U P H 2
H19D H 0.921930 0.614026 0.415519 0.079 Uiso 0.353(10) 1 calc R U P H 2
H19E H 0.986241 0.667602 0.385016 0.079 Uiso 0.353(10) 1 calc R U P H 2
C20Q C 0.9850(11) 0.6146(11) 0.4781(8) 0.069(2) Uani 0.353(10) 1 d D U P H 2
H20C H 0.962351 0.570892 0.503294 0.083 Uiso 0.353(10) 1 calc R U P H 2
H20D H 1.049783 0.590490 0.457601 0.083 Uiso 0.353(10) 1 calc R U P H 2
O6S O 1.0445(5) 0.1032(5) 0.6298(5) 0.0538(16) Uani 0.75(2) 1 d D U P I 1
C21S C 1.0233(6) 0.0375(5) 0.6721(5) 0.049(2) Uani 0.75(2) 1 d D U P I 1
H21B H 1.016378 0.042695 0.717475 0.058 Uiso 0.75(2) 1 calc R U P I 1
H21C H 1.070323 -0.013923 0.657422 0.058 Uiso 0.75(2) 1 calc R U P I 1
C22S C 0.9382(7) 0.0410(8) 0.6682(5) 0.0390(18) Uani 0.75(2) 1 d D U P I 1
H22B H 0.886906 0.079554 0.697874 0.047 Uiso 0.75(2) 1 calc R U P I 1
H22C H 0.931148 -0.012320 0.678872 0.047 Uiso 0.75(2) 1 calc R U P I 1
C23S C 0.9488(9) 0.0692(9) 0.5977(5) 0.048(2) Uani 0.75(2) 1 d D U P I 1
H23B H 0.977252 0.023263 0.570078 0.058 Uiso 0.75(2) 1 calc R U P I 1
H23C H 0.891020 0.101552 0.592372 0.058 Uiso 0.75(2) 1 calc R U P I 1
C24S C 1.0066(5) 0.1190(6) 0.5802(5) 0.057(2) Uani 0.75(2) 1 d D U P I 1
H24B H 1.053718 0.105393 0.537491 0.069 Uiso 0.75(2) 1 calc R U P I 1
H24C H 0.971338 0.176591 0.577023 0.069 Uiso 0.75(2) 1 calc R U P I 1
O6Q O 1.0575(14) 0.0924(14) 0.6082(11) 0.0538(16) Uani 0.25(2) 1 d D U P I 2
C21Q C 1.037(2) 0.0296(18) 0.6552(13) 0.049(2) Uani 0.25(2) 1 d D U P I 2
H21D H 1.034773 0.038134 0.698571 0.058 Uiso 0.25(2) 1 calc R U P I 2
H21E H 1.082561 -0.023053 0.641735 0.058 Uiso 0.25(2) 1 calc R U P I 2
C22Q C 0.949(2) 0.034(3) 0.6573(14) 0.0390(18) Uani 0.25(2) 1 d D U P I 2
H22D H 0.900797 0.072866 0.687775 0.047 Uiso 0.25(2) 1 calc R U P I 2
H22E H 0.941578 -0.019533 0.670808 0.047 Uiso 0.25(2) 1 calc R U P I 2
C23Q C 0.951(3) 0.060(3) 0.5882(16) 0.048(2) Uani 0.25(2) 1 d D U P I 2
H23D H 0.961460 0.013891 0.565111 0.058 Uiso 0.25(2) 1 calc R U P I 2
H23E H 0.894785 0.101859 0.587064 0.058 Uiso 0.25(2) 1 calc R U P I 2
C24Q C 1.0261(16) 0.0915(18) 0.5581(11) 0.057(2) Uani 0.25(2) 1 d D U P I 2
H24D H 1.074009 0.056967 0.523782 0.069 Uiso 0.25(2) 1 calc R U P I 2
H24E H 1.005922 0.146355 0.537842 0.069 Uiso 0.25(2) 1 calc R U P I 2
O7S O 1.0321(13) 0.9067(15) 0.9148(10) 0.166(3) Uani 0.303(5) 1 d D U P J 1
C25S C 1.0265(14) 0.8746(12) 0.8640(11) 0.156(4) Uani 0.303(5) 1 d D U P J 1
H25B H 1.004770 0.828638 0.879659 0.187 Uiso 0.303(5) 1 calc R U P J 1
H25C H 1.082410 0.860616 0.826551 0.187 Uiso 0.303(5) 1 calc R U P J 1
C26S C 0.9581(13) 0.9507(13) 0.8504(9) 0.123(3) Uani 0.303(5) 1 d D U P J 1
H26A H 0.987990 0.984290 0.815330 0.148 Uiso 0.303(5) 1 calc R U P J 1
H26B H 0.919750 0.937454 0.834269 0.148 Uiso 0.303(5) 1 calc R U P J 1
C27S C 0.9022(17) 0.9975(15) 0.9091(12) 0.154(4) Uani 0.303(5) 1 d D U P J 1
H27B H 0.838682 1.006070 0.920879 0.184 Uiso 0.303(5) 1 calc R U P J 1
H27C H 0.910999 1.049465 0.904247 0.184 Uiso 0.303(5) 1 calc R U P J 1
C28S C 0.9425(15) 0.938(2) 0.9559(10) 0.154(5) Uani 0.303(5) 1 d D U P J 1
H28B H 0.937181 0.963876 0.992760 0.185 Uiso 0.303(5) 1 calc R U P J 1
H28C H 0.915266 0.895378 0.973124 0.185 Uiso 0.303(5) 1 calc R U P J 1
O7Q O 1.0221(6) 0.9609(6) 0.9232(4) 0.166(3) Uani 0.697(5) 1 d D U P J 2
C25Q C 1.0217(6) 1.0029(8) 0.8618(5) 0.156(4) Uani 0.697(5) 1 d D U P J 2
H25D H 1.053369 0.965112 0.826929 0.187 Uiso 0.697(5) 1 calc R U P J 2
H25E H 1.051464 1.042869 0.851833 0.187 Uiso 0.697(5) 1 calc R U P J 2
C26Q C 0.9283(5) 1.0435(7) 0.8654(4) 0.123(3) Uani 0.697(5) 1 d D U P J 2
H26C H 0.912609 1.016264 0.839987 0.148 Uiso 0.697(5) 1 calc R U P J 2
H26D H 0.917738 1.100181 0.848080 0.148 Uiso 0.697(5) 1 calc R U P J 2
C27Q C 0.8758(7) 1.0378(8) 0.9363(5) 0.154(4) Uani 0.697(5) 1 d D U P J 2
H27D H 0.861488 1.086959 0.956821 0.184 Uiso 0.697(5) 1 calc R U P J 2
H27E H 0.820107 1.029629 0.942721 0.184 Uiso 0.697(5) 1 calc R U P J 2
C28Q C 0.9343(7) 0.9672(9) 0.9641(5) 0.154(5) Uani 0.697(5) 1 d D U P J 2
H28D H 0.924823 0.974959 1.009514 0.185 Uiso 0.697(5) 1 calc R U P J 2
H28E H 0.922285 0.918069 0.964341 0.185 Uiso 0.697(5) 1 calc R U P J 2
O8S O 1.1981(7) 0.6777(9) 1.0643(6) 0.157(4) Uani 0.434(3) 1 d D U P K 1
C29S C 1.1801(9) 0.6847(12) 1.0059(7) 0.146(6) Uani 0.434(3) 1 d D U P K 1
H29B H 1.229371 0.648556 0.973324 0.176 Uiso 0.434(3) 1 calc R U P K 1
H29C H 1.165944 0.740508 0.986146 0.176 Uiso 0.434(3) 1 calc R U P K 1
C30S C 1.1011(9) 0.6586(10) 1.0338(7) 0.119(4) Uani 0.434(3) 1 d D U P K 1
H30B H 1.116204 0.601369 1.049937 0.143 Uiso 0.434(3) 1 calc R U P K 1
H30C H 1.070264 0.668951 1.002121 0.143 Uiso 0.434(3) 1 calc R U P K 1
C31S C 1.0487(6) 0.7129(8) 1.0885(6) 0.086(3) Uani 0.434(3) 1 d D U P K 1
H31B H 0.993120 0.703342 1.116949 0.104 Uiso 0.434(3) 1 calc R U P K 1
H31C H 1.037258 0.770339 1.073646 0.104 Uiso 0.434(3) 1 calc R U P K 1
C32S C 1.1205(7) 0.6785(10) 1.1183(5) 0.103(4) Uani 0.434(3) 1 d D U P K 1
H32D H 1.110477 0.712517 1.151761 0.124 Uiso 0.434(3) 1 calc R U P K 1
H32E H 1.124043 0.623606 1.138484 0.124 Uiso 0.434(3) 1 calc R U P K 1
O8Q O 1.1096(13) 0.7354(13) 1.1045(9) 0.157(4) Uani 0.284(3) 1 d D U P L 2
C29Q C 1.1717(17) 0.7680(18) 1.0545(12) 0.146(6) Uani 0.284(3) 1 d D U P L 2
H29D H 1.233037 0.730003 1.043092 0.176 Uiso 0.284(3) 1 calc R U P L 2
H29E H 1.168767 0.819775 1.064651 0.176 Uiso 0.284(3) 1 calc R U P L 2
C30Q C 1.1302(17) 0.7771(13) 1.0047(10) 0.119(4) Uani 0.284(3) 1 d D U P L 2
H30D H 1.175800 0.769925 0.960690 0.143 Uiso 0.284(3) 1 calc R U P L 2
H30E H 1.086029 0.831465 1.004304 0.143 Uiso 0.284(3) 1 calc R U P L 2
C31Q C 1.0861(13) 0.7153(13) 1.0212(9) 0.086(3) Uani 0.284(3) 1 d D U P L 2
H31D H 1.021712 0.740815 1.030451 0.104 Uiso 0.284(3) 1 calc R U P L 2
H31E H 1.111161 0.679770 0.985187 0.104 Uiso 0.284(3) 1 calc R U P L 2
C32Q C 1.1060(15) 0.6695(12) 1.0812(10) 0.103(4) Uani 0.284(3) 1 d D U P L 2
H32F H 1.057996 0.649710 1.111667 0.124 Uiso 0.284(3) 1 calc R U P L 2
H32G H 1.162969 0.624769 1.070702 0.124 Uiso 0.284(3) 1 calc R U P L 2
O8T O 1.0469(10) 0.7669(13) 1.0525(9) 0.157(4) Uani 0.282(3) 1 d D U P M 3
C29T C 1.1002(12) 0.761(2) 0.9851(9) 0.146(6) Uani 0.282(3) 1 d D U P M 3
H29F H 1.086096 0.812299 0.958873 0.176 Uiso 0.282(3) 1 calc R U P M 3
H29G H 1.096075 0.718576 0.965714 0.176 Uiso 0.282(3) 1 calc R U P M 3
C30T C 1.1875(12) 0.7374(17) 0.9938(9) 0.119(4) Uani 0.282(3) 1 d D U P M 3
H30F H 1.214894 0.778576 0.969818 0.143 Uiso 0.282(3) 1 calc R U P M 3
H30G H 1.226453 0.686128 0.973777 0.143 Uiso 0.282(3) 1 calc R U P M 3
C31T C 1.1835(10) 0.7281(14) 1.0633(9) 0.086(3) Uani 0.282(3) 1 d D U P M 3
H31F H 1.224671 0.749334 1.068745 0.104 Uiso 0.282(3) 1 calc R U P M 3
H31G H 1.194043 0.671925 1.081903 0.104 Uiso 0.282(3) 1 calc R U P M 3
C32T C 1.0891(11) 0.7800(15) 1.0908(10) 0.103(4) Uani 0.282(3) 1 d D U P M 3
H32H H 1.063100 0.763968 1.137497 0.124 Uiso 0.282(3) 1 calc R U P M 3
H32I H 1.083759 0.837102 1.086302 0.124 Uiso 0.282(3) 1 calc R U P M 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 1.844(2) . ?
Al1 O2 1.846(2) . ?
Al1 O3 1.911(2) . ?
Al1 O1 1.913(2) . ?
Al1 N2 2.008(2) . ?
Al1 N1 2.014(2) . ?
O1 C79 1.256(3) . ?
O2 C86 1.298(3) . ?
O3 C93 1.259(3) . ?
O4 C100 1.295(3) . ?
N1 C1 1.335(4) . ?
N1 C13 1.441(3) . ?
N2 C2 1.332(3) . ?
N2 C46 1.439(3) . ?
N3 C79 1.325(3) . ?
N3 C86 1.464(3) . ?
N3 C80 1.487(4) . ?
N4 C86 1.267(4) . ?
N4 C87' 1.463(5) . ?
N4 C87 1.465(5) . ?
N5 C93 1.322(4) . ?
N5 C100 1.461(3) . ?
N5 C94 1.491(3) . ?
N6 C100 1.275(4) . ?
N6 C101 1.473(4) . ?
C1 C2 1.443(4) . ?
C1 C5 1.464(4) . ?
C2 C3 1.463(4) . ?
C3 C12 1.372(4) . ?
C3 C4 1.418(4) . ?
C4 C9 1.385(4) . ?
C4 C5 1.424(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.413(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.439(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.423(4) . ?
C10 C11 1.367(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.402(4) . ?
C13 C14 1.412(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.530(4) . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 C32 1.502(4) . ?
C17 C18 1.400(4) . ?
C17 H17A 0.9500 . ?
C18 C33 1.528(4) . ?
C19 C20 1.522(4) . ?
C19 C26 1.530(4) . ?
C19 H19A 1.0000 . ?
C20 C25 1.389(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(4) . ?
C26 C31 1.391(4) . ?
C27 C28 1.392(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.532(4) . ?
C33 C34' 1.542(4) . ?
C33 C34 1.543(4) . ?
C33 H33A 1.0000 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C34' C35' 1.3900 . ?
C34' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C35' H35B 0.9500 . ?
C36' C37' 1.3900 . ?
C36' H36B 0.9500 . ?
C37' C38' 1.3900 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.3900 . ?
C38' H38B 0.9500 . ?
C39' H39B 0.9500 . ?
C40 C45 1.383(4) . ?
C40 C41 1.398(4) . ?
C41 C42 1.395(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.395(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.402(4) . ?
C46 C51 1.405(4) . ?
C47 C48 1.388(4) . ?
C47 C52 1.541(4) . ?
C48 C49 1.385(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.391(4) . ?
C49 C65 1.515(4) . ?
C50 C51 1.385(4) . ?
C50 H50A 0.9500 . ?
C51 C66 1.529(4) . ?
C52 C53 1.526(4) . ?
C52 C59 1.530(4) . ?
C52 H52A 1.0000 . ?
C53 C54 1.390(4) . ?
C53 C58 1.399(4) . ?
C54 C55 1.395(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.381(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.391(4) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.386(4) . ?
C59 C64 1.400(4) . ?
C60 C61 1.392(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.385(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(4) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C73 1.516(4) . ?
C66 C67 1.528(4) . ?
C66 H66A 1.0000 . ?
C67 C72 1.389(4) . ?
C67 C68 1.392(4) . ?
C68 C69 1.388(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.379(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.376(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.395(4) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(4) . ?
C73 C78 1.398(4) . ?
C74 C75 1.388(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.378(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.394(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.370(4) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 H79 1.00(3) . ?
C80 C85 1.526(4) . ?
C80 C81 1.528(4) . ?
C80 H80A 1.0000 . ?
C81 C82 1.526(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.522(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.524(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.536(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C87 C92 1.527(5) . ?
C87 C88 1.530(5) . ?
C87 H87A 1.0000 . ?
C88 C89 1.526(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.528(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.524(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.528(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C87' C92' 1.527(5) . ?
C87' C88' 1.529(5) . ?
C87' H87B 1.0000 . ?
C88' C89' 1.527(5) . ?
C88' H88C 0.9900 . ?
C88' H88D 0.9900 . ?
C89' C90' 1.527(5) . ?
C89' H89C 0.9900 . ?
C89' H89D 0.9900 . ?
C90' C91' 1.525(5) . ?
C90' H90C 0.9900 . ?
C90' H90D 0.9900 . ?
C91' C92' 1.528(5) . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
C92' H92C 0.9900 . ?
C92' H92D 0.9900 . ?
C93 H93 1.02(3) . ?
C94 C95 1.522(4) . ?
C94 C99 1.529(4) . ?
C94 H94A 1.0000 . ?
C95 C96 1.529(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.546(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.505(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.535(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C101 C102 1.518(4) . ?
C101 C106 1.537(4) . ?
C101 H10B 1.0000 . ?
C102 C103 1.531(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.524(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.519(5) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.523(4) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
O1S C4S 1.430(5) . ?
O1S C1S 1.430(5) . ?
C1S C2S 1.505(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.516(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.498(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1Q C4Q 1.428(5) . ?
O1Q C1Q 1.428(5) . ?
C1Q C2Q 1.498(5) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C2Q C3Q 1.503(5) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q C4Q 1.498(5) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
O2S C8S 1.420(4) . ?
O2S C5S 1.423(4) . ?
C5S C6S 1.478(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.504(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.507(4) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2Q C5Q 1.425(5) . ?
O2Q C8Q 1.429(5) . ?
O2Q C6Q 1.90(4) . ?
C5Q C6Q 1.493(5) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C6Q C7Q 1.497(5) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q C8Q 1.498(5) . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q H8QA 0.9900 . ?
C8Q H8QB 0.9900 . ?
O3S C9S 1.425(3) . ?
O3S C12S 1.427(4) . ?
C9S C10S 1.503(4) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.501(4) . ?
C10S H10M 0.9900 . ?
C10S H10N 0.9900 . ?
C11S C12S 1.497(4) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9900 . ?
C12S H12C 0.9900 . ?
O3Q C12Q 1.425(5) . ?
O3Q C9Q 1.425(5) . ?
C9Q C10Q 1.498(5) . ?
C9Q H9QA 0.9900 . ?
C9Q H9QB 0.9900 . ?
C10Q C11Q 1.498(5) . ?
C10Q H10O 0.9900 . ?
C10Q H10P 0.9900 . ?
C11Q C12Q 1.497(5) . ?
C11Q H11D 0.9900 . ?
C11Q H11E 0.9900 . ?
C12Q H12D 0.9900 . ?
C12Q H12E 0.9900 . ?
O4S C16S 1.424(4) . ?
O4S C13S 1.427(4) . ?
C13S C14S 1.495(4) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.497(4) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.502(4) . ?
C15S H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
O4Q C16Q 1.423(5) . ?
O4Q C13Q 1.423(5) . ?
C13Q C14Q 1.497(5) . ?
C13Q H13C 0.9900 . ?
C13Q H13D 0.9900 . ?
C14Q C15Q 1.497(5) . ?
C14Q H14C 0.9900 . ?
C14Q H14D 0.9900 . ?
C15Q C16Q 1.497(5) . ?
C15Q H15D 0.9900 . ?
C15Q H15E 0.9900 . ?
C16Q H16C 0.9900 . ?
C16Q H16D 0.9900 . ?
O5S C17S 1.415(5) . ?
O5S C20S 1.420(5) . ?
C17S C18S 1.493(5) . ?
C17S H17B 0.9900 . ?
C17S H17C 0.9900 . ?
C18S C19S 1.497(5) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C19S C20S 1.490(5) . ?
C19S H19B 0.9900 . ?
C19S H19C 0.9900 . ?
C20S H20A 0.9900 . ?
C20S H20B 0.9900 . ?
O5Q C20Q 1.420(5) . ?
O5Q C17Q 1.421(5) . ?
C17Q C18Q 1.499(5) . ?
C17Q H17D 0.9900 . ?
C17Q H17E 0.9900 . ?
C18Q C19Q 1.497(5) . ?
C18Q H18C 0.9900 . ?
C18Q H18D 0.9900 . ?
C19Q C20Q 1.492(5) . ?
C19Q H19D 0.9900 . ?
C19Q H19E 0.9900 . ?
C20Q H20C 0.9900 . ?
C20Q H20D 0.9900 . ?
O6S C24S 1.420(4) . ?
O6S C21S 1.427(4) . ?
C21S C22S 1.497(4) . ?
C21S H21B 0.9900 . ?
C21S H21C 0.9900 . ?
C22S C23S 1.505(4) . ?
C22S H22B 0.9900 . ?
C22S H22C 0.9900 . ?
C23S C24S 1.496(4) . ?
C23S H23B 0.9900 . ?
C23S H23C 0.9900 . ?
C24S H24B 0.9900 . ?
C24S H24C 0.9900 . ?
O6Q C24Q 1.423(5) . ?
O6Q C21Q 1.426(5) . ?
C21Q C22Q 1.497(5) . ?
C21Q H21D 0.9900 . ?
C21Q H21E 0.9900 . ?
C22Q C23Q 1.499(5) . ?
C22Q H22D 0.9900 . ?
C22Q H22E 0.9900 . ?
C23Q C24Q 1.496(5) . ?
C23Q H23D 0.9900 . ?
C23Q H23E 0.9900 . ?
C24Q H24D 0.9900 . ?
C24Q H24E 0.9900 . ?
O7S C28S 1.424(5) . ?
O7S C25S 1.426(5) . ?
C25S C26S 1.499(5) . ?
C25S H25B 0.9900 . ?
C25S H25C 0.9900 . ?
C26S C27S 1.493(5) . ?
C26S H26A 0.9900 . ?
C26S H26B 0.9900 . ?
C27S C28S 1.499(5) . ?
C27S H27B 0.9900 . ?
C27S H27C 0.9900 . ?
C28S H28B 0.9900 . ?
C28S H28C 0.9900 . ?
O7Q C25Q 1.416(5) . ?
O7Q C28Q 1.421(5) . ?
C25Q C26Q 1.483(5) . ?
C25Q H25D 0.9900 . ?
C25Q H25E 0.9900 . ?
C26Q C27Q 1.492(5) . ?
C26Q H26C 0.9900 . ?
C26Q H26D 0.9900 . ?
C27Q C28Q 1.486(5) . ?
C27Q H27D 0.9900 . ?
C27Q H27E 0.9900 . ?
C28Q H28D 0.9900 . ?
C28Q H28E 0.9900 . ?
O8S C32S 1.419(5) . ?
O8S C29S 1.419(5) . ?
C29S C30S 1.492(5) . ?
C29S H29B 0.9900 . ?
C29S H29C 0.9900 . ?
C30S C31S 1.496(5) . ?
C30S H30B 0.9900 . ?
C30S H30C 0.9900 . ?
C31S C32S 1.501(5) . ?
C31S H31B 0.9900 . ?
C31S H31C 0.9900 . ?
C32S H32D 0.9900 . ?
C32S H32E 0.9900 . ?
O8Q C29Q 1.430(15) . ?
O8Q C32Q 1.431(5) . ?
C29Q C30Q 1.494(5) . ?
C29Q H29D 0.9900 . ?
C29Q H29E 0.9900 . ?
C30Q C31Q 1.502(5) . ?
C30Q H30D 0.9900 . ?
C30Q H30E 0.9900 . ?
C31Q C32Q 1.500(5) . ?
C31Q H31D 0.9900 . ?
C31Q H31E 0.9900 . ?
C32Q H32F 0.9900 . ?
C32Q H32G 0.9900 . ?
O8T C32T 1.424(5) . ?
O8T C29T 1.427(5) . ?
C29T C30T 1.495(5) . ?
C29T H29F 0.9900 . ?
C29T H29G 0.9900 . ?
C30T C31T 1.495(5) . ?
C30T H30F 0.9900 . ?
C30T H30G 0.9900 . ?
C31T C32T 1.497(5) . ?
C31T H31F 0.9900 . ?
C31T H31G 0.9900 . ?
C32T H32H 0.9900 . ?
C32T H32I 0.9900 . ?

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
O4 Al1 O2 94.60(9) . . ?
O4 Al1 O3 87.15(9) . . ?
O2 Al1 O3 89.20(9) . . ?
O4 Al1 O1 88.98(9) . . ?
O2 Al1 O1 87.38(8) . . ?
O3 Al1 O1 174.62(9) . . ?
O4 Al1 N2 91.43(9) . . ?
O2 Al1 N2 172.24(10) . . ?
O3 Al1 N2 95.98(9) . . ?
O1 Al1 N2 87.85(9) . . ?
O4 Al1 N1 172.10(10) . . ?
O2 Al1 N1 91.68(9) . . ?
O3 Al1 N1 88.14(9) . . ?
O1 Al1 N1 96.11(9) . . ?
N2 Al1 N1 82.74(9) . . ?
C79 O1 Al1 126.11(18) . . ?
C86 O2 Al1 129.92(17) . . ?
C93 O3 Al1 126.73(19) . . ?
C100 O4 Al1 130.57(18) . . ?
C1 N1 C13 118.9(2) . . ?
C1 N1 Al1 111.33(17) . . ?
C13 N1 Al1 129.28(18) . . ?
C2 N2 C46 118.4(2) . . ?
C2 N2 Al1 111.68(17) . . ?
C46 N2 Al1 129.69(18) . . ?
C79 N3 C86 122.6(2) . . ?
C79 N3 C80 120.1(2) . . ?
C86 N3 C80 117.3(2) . . ?
C86 N4 C87' 121.0(8) . . ?
C86 N4 C87 114.0(6) . . ?
C93 N5 C100 122.8(2) . . ?
C93 N5 C94 119.9(2) . . ?
C100 N5 C94 117.2(2) . . ?
C100 N6 C101 115.8(2) . . ?
N1 C1 C2 117.2(3) . . ?
N1 C1 C5 134.9(2) . . ?
C2 C1 C5 107.9(2) . . ?
N2 C2 C1 117.1(2) . . ?
N2 C2 C3 134.5(2) . . ?
C1 C2 C3 108.4(2) . . ?
C12 C3 C4 118.3(3) . . ?
C12 C3 C2 136.0(3) . . ?
C4 C3 C2 105.7(2) . . ?
C9 C4 C3 123.5(3) . . ?
C9 C4 C5 124.4(3) . . ?
C3 C4 C5 112.1(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C1 136.0(3) . . ?
C4 C5 C1 105.8(2) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C8 C7 C6 123.7(3) . . ?
C8 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C4 C9 C10 117.0(3) . . ?
C4 C9 C8 116.2(3) . . ?
C10 C9 C8 126.7(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C3 C12 C11 119.0(3) . . ?
C3 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 N1 121.4(2) . . ?
C14 C13 N1 119.2(2) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 C19 120.4(2) . . ?
C13 C14 C19 120.1(2) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C17 C16 C15 117.7(3) . . ?
C17 C16 C32 121.4(3) . . ?
C15 C16 C32 120.8(3) . . ?
C16 C17 C18 122.9(3) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C33 117.6(2) . . ?
C13 C18 C33 123.8(2) . . ?
C20 C19 C14 111.7(2) . . ?
C20 C19 C26 112.8(2) . . ?
C14 C19 C26 112.7(2) . . ?
C20 C19 H19A 106.3 . . ?
C14 C19 H19A 106.3 . . ?
C26 C19 H19A 106.3 . . ?
C25 C20 C21 118.4(3) . . ?
C25 C20 C19 121.9(3) . . ?
C21 C20 C19 119.7(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C20 C25 C24 120.9(3) . . ?
C20 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C31 118.2(3) . . ?
C27 C26 C19 123.2(3) . . ?
C31 C26 C19 118.6(3) . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C40 113.1(2) . . ?
C18 C33 C34' 110.9(9) . . ?
C40 C33 C34' 109.4(7) . . ?
C18 C33 C34 112.1(6) . . ?
C40 C33 C34 113.6(5) . . ?
C18 C33 H33A 105.7 . . ?
C40 C33 H33A 105.7 . . ?
C34 C33 H33A 105.7 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 118.9(6) . . ?
C39 C34 C33 120.8(6) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
C35' C34' C39' 120.0 . . ?
C35' C34' C33 119.3(9) . . ?
C39' C34' C33 120.6(9) . . ?
C34' C35' C36' 120.0 . . ?
C34' C35' H35B 120.0 . . ?
C36' C35' H35B 120.0 . . ?
C37' C36' C35' 120.0 . . ?
C37' C36' H36B 120.0 . . ?
C35' C36' H36B 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' H37B 120.0 . . ?
C38' C37' H37B 120.0 . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C39' C38' H38B 120.0 . . ?
C38' C39' C34' 120.0 . . ?
C38' C39' H39B 120.0 . . ?
C34' C39' H39B 120.0 . . ?
C45 C40 C41 117.9(3) . . ?
C45 C40 C33 123.7(3) . . ?
C41 C40 C33 118.4(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C40 C45 C44 121.0(3) . . ?
C40 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C47 C46 C51 119.6(2) . . ?
C47 C46 N2 121.2(2) . . ?
C51 C46 N2 119.2(2) . . ?
C48 C47 C46 118.7(3) . . ?
C48 C47 C52 118.2(2) . . ?
C46 C47 C52 123.1(2) . . ?
C49 C48 C47 122.7(3) . . ?
C49 C48 H48A 118.7 . . ?
C47 C48 H48A 118.7 . . ?
C48 C49 C50 117.7(3) . . ?
C48 C49 C65 121.4(3) . . ?
C50 C49 C65 120.9(3) . . ?
C51 C50 C49 121.7(3) . . ?
C51 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
C50 C51 C46 119.6(3) . . ?
C50 C51 C66 119.8(2) . . ?
C46 C51 C66 120.5(2) . . ?
C53 C52 C59 112.2(2) . . ?
C53 C52 C47 110.3(2) . . ?
C59 C52 C47 113.4(2) . . ?
C53 C52 H52A 106.9 . . ?
C59 C52 H52A 106.9 . . ?
C47 C52 H52A 106.9 . . ?
C54 C53 C58 117.7(3) . . ?
C54 C53 C52 120.4(3) . . ?
C58 C53 C52 121.8(3) . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 119.2(3) . . ?
C55 C56 H56A 120.4 . . ?
C57 C56 H56A 120.4 . . ?
C56 C57 C58 120.7(3) . . ?
C56 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H58A 119.6 . . ?
C53 C58 H58A 119.6 . . ?
C60 C59 C64 117.6(3) . . ?
C60 C59 C52 123.9(3) . . ?
C64 C59 C52 118.4(3) . . ?
C59 C60 C61 121.4(3) . . ?
C59 C60 H60A 119.3 . . ?
C61 C60 H60A 119.3 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 119.7(3) . . ?
C61 C62 H62A 120.2 . . ?
C63 C62 H62A 120.2 . . ?
C62 C63 C64 119.8(3) . . ?
C62 C63 H63A 120.1 . . ?
C64 C63 H63A 120.1 . . ?
C63 C64 C59 121.3(3) . . ?
C63 C64 H64A 119.4 . . ?
C59 C64 H64A 119.4 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C66 C67 113.6(2) . . ?
C73 C66 C51 110.9(2) . . ?
C67 C66 C51 112.3(2) . . ?
C73 C66 H66A 106.5 . . ?
C67 C66 H66A 106.5 . . ?
C51 C66 H66A 106.5 . . ?
C72 C67 C68 117.8(3) . . ?
C72 C67 C66 123.1(3) . . ?
C68 C67 C66 119.0(3) . . ?
C69 C68 C67 121.1(3) . . ?
C69 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C71 C70 C69 119.8(3) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 120.0(3) . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C67 C72 C71 121.1(3) . . ?
C67 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C74 C73 C78 117.7(3) . . ?
C74 C73 C66 120.5(3) . . ?
C78 C73 C66 121.7(3) . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C75 C76 C77 119.1(3) . . ?
C75 C76 H76A 120.4 . . ?
C77 C76 H76A 120.4 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77A 119.8 . . ?
C76 C77 H77A 119.8 . . ?
C77 C78 C73 121.3(3) . . ?
C77 C78 H78A 119.3 . . ?
C73 C78 H78A 119.3 . . ?
O1 C79 N3 127.3(3) . . ?
O1 C79 H79 120.7(15) . . ?
N3 C79 H79 112.0(15) . . ?
N3 C80 C85 110.7(2) . . ?
N3 C80 C81 114.5(2) . . ?
C85 C80 C81 111.2(2) . . ?
N3 C80 H80A 106.6 . . ?
C85 C80 H80A 106.6 . . ?
C81 C80 H80A 106.6 . . ?
C82 C81 C80 108.4(2) . . ?
C82 C81 H81A 110.0 . . ?
C80 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
C80 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C83 C82 C81 111.7(3) . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 C84 111.4(3) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C85 111.1(3) . . ?
C83 C84 H84A 109.4 . . ?
C85 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C85 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C80 C85 C84 109.8(2) . . ?
C80 C85 H85A 109.7 . . ?
C84 C85 H85A 109.7 . . ?
C80 C85 H85B 109.7 . . ?
C84 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
N4 C86 O2 128.7(3) . . ?
N4 C86 N3 115.0(3) . . ?
O2 C86 N3 116.3(2) . . ?
N4 C87 C92 106.1(9) . . ?
N4 C87 C88 115.3(9) . . ?
C92 C87 C88 109.5(8) . . ?
N4 C87 H87A 108.6 . . ?
C92 C87 H87A 108.6 . . ?
C88 C87 H87A 108.6 . . ?
C89 C88 C87 110.4(11) . . ?
C89 C88 H88A 109.6 . . ?
C87 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C87 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
C88 C89 C90 111.3(9) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C91 C90 C89 112.1(10) . . ?
C91 C90 H90A 109.2 . . ?
C89 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
C90 C91 C92 110.4(8) . . ?
C90 C91 H91A 109.6 . . ?
C92 C91 H91A 109.6 . . ?
C90 C91 H91B 109.6 . . ?
C92 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
C87 C92 C91 112.1(11) . . ?
C87 C92 H92A 109.2 . . ?
C91 C92 H92A 109.2 . . ?
C87 C92 H92B 109.2 . . ?
C91 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
N4 C87' C92' 110.0(11) . . ?
N4 C87' C88' 103.7(12) . . ?
C92' C87' C88' 110.5(11) . . ?
N4 C87' H87B 110.9 . . ?
C92' C87' H87B 110.9 . . ?
C88' C87' H87B 110.9 . . ?
C89' C88' C87' 114.5(14) . . ?
C89' C88' H88C 108.6 . . ?
C87' C88' H88C 108.6 . . ?
C89' C88' H88D 108.6 . . ?
C87' C88' H88D 108.6 . . ?
H88C C88' H88D 107.6 . . ?
C88' C89' C90' 109.5(12) . . ?
C88' C89' H89C 109.8 . . ?
C90' C89' H89C 109.8 . . ?
C88' C89' H89D 109.8 . . ?
C90' C89' H89D 109.8 . . ?
H89C C89' H89D 108.2 . . ?
C91' C90' C89' 111.1(13) . . ?
C91' C90' H90C 109.4 . . ?
C89' C90' H90C 109.4 . . ?
C91' C90' H90D 109.4 . . ?
C89' C90' H90D 109.4 . . ?
H90C C90' H90D 108.0 . . ?
C90' C91' C92' 111.5(11) . . ?
C90' C91' H91C 109.3 . . ?
C92' C91' H91C 109.3 . . ?
C90' C91' H91D 109.3 . . ?
C92' C91' H91D 109.3 . . ?
H91C C91' H91D 108.0 . . ?
C87' C92' C91' 111.4(14) . . ?
C87' C92' H92C 109.3 . . ?
C91' C92' H92C 109.3 . . ?
C87' C92' H92D 109.3 . . ?
C91' C92' H92D 109.3 . . ?
H92C C92' H92D 108.0 . . ?
O3 C93 N5 126.9(3) . . ?
O3 C93 H93 118.0(16) . . ?
N5 C93 H93 115.0(16) . . ?
N5 C94 C95 112.1(2) . . ?
N5 C94 C99 113.5(2) . . ?
C95 C94 C99 110.9(2) . . ?
N5 C94 H94A 106.6 . . ?
C95 C94 H94A 106.6 . . ?
C99 C94 H94A 106.6 . . ?
C94 C95 C96 109.7(2) . . ?
C94 C95 H95A 109.7 . . ?
C96 C95 H95A 109.7 . . ?
C94 C95 H95B 109.7 . . ?
C96 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C95 C96 C97 111.1(3) . . ?
C95 C96 H96A 109.4 . . ?
C97 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
C97 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C98 C97 C96 111.3(3) . . ?
C98 C97 H97A 109.4 . . ?
C96 C97 H97A 109.4 . . ?
C98 C97 H97B 109.4 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C97 C98 C99 111.0(3) . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98B 109.4 . . ?
C99 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C94 C99 C98 108.0(3) . . ?
C94 C99 H99A 110.1 . . ?
C98 C99 H99A 110.1 . . ?
C94 C99 H99B 110.1 . . ?
C98 C99 H99B 110.1 . . ?
H99A C99 H99B 108.4 . . ?
N6 C100 O4 128.9(3) . . ?
N6 C100 N5 114.9(2) . . ?
O4 C100 N5 116.2(2) . . ?
N6 C101 C102 107.9(2) . . ?
N6 C101 C106 109.9(2) . . ?
C102 C101 C106 110.5(3) . . ?
N6 C101 H10B 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C106 C101 H10B 109.5 . . ?
C101 C102 C103 112.1(3) . . ?
C101 C102 H10C 109.2 . . ?
C103 C102 H10C 109.2 . . ?
C101 C102 H10D 109.2 . . ?
C103 C102 H10D 109.2 . . ?
H10C C102 H10D 107.9 . . ?
C104 C103 C102 110.9(3) . . ?
C104 C103 H10E 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C104 C103 H10F 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10E C103 H10F 108.0 . . ?
C105 C104 C103 111.5(3) . . ?
C105 C104 H10G 109.3 . . ?
C103 C104 H10G 109.3 . . ?
C105 C104 H10H 109.3 . . ?
C103 C104 H10H 109.3 . . ?
H10G C104 H10H 108.0 . . ?
C104 C105 C106 111.4(3) . . ?
C104 C105 H10I 109.4 . . ?
C106 C105 H10I 109.4 . . ?
C104 C105 H10J 109.4 . . ?
C106 C105 H10J 109.4 . . ?
H10I C105 H10J 108.0 . . ?
C105 C106 C101 111.5(3) . . ?
C105 C106 H10K 109.3 . . ?
C101 C106 H10K 109.3 . . ?
C105 C106 H10L 109.3 . . ?
C101 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
C4S O1S C1S 110.5(16) . . ?
O1S C1S C2S 104.6(13) . . ?
O1S C1S H1SA 110.8 . . ?
C2S C1S H1SA 110.8 . . ?
O1S C1S H1SB 110.8 . . ?
C2S C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.9 . . ?
C1S C2S C3S 102.7(9) . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.1 . . ?
C4S C3S C2S 102.5(11) . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 106.4(15) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.6 . . ?
C4Q O1Q C1Q 107(2) . . ?
O1Q C1Q C2Q 103.1(18) . . ?
O1Q C1Q H1QA 111.1 . . ?
C2Q C1Q H1QA 111.1 . . ?
O1Q C1Q H1QB 111.1 . . ?
C2Q C1Q H1QB 111.1 . . ?
H1QA C1Q H1QB 109.1 . . ?
C1Q C2Q C3Q 98.3(17) . . ?
C1Q C2Q H2QA 112.1 . . ?
C3Q C2Q H2QA 112.1 . . ?
C1Q C2Q H2QB 112.1 . . ?
C3Q C2Q H2QB 112.1 . . ?
H2QA C2Q H2QB 109.7 . . ?
C4Q C3Q C2Q 94.6(17) . . ?
C4Q C3Q H3QA 112.8 . . ?
C2Q C3Q H3QA 112.8 . . ?
C4Q C3Q H3QB 112.8 . . ?
C2Q C3Q H3QB 112.8 . . ?
H3QA C3Q H3QB 110.3 . . ?
O1Q C4Q C3Q 104(2) . . ?
O1Q C4Q H4QA 110.9 . . ?
C3Q C4Q H4QA 110.9 . . ?
O1Q C4Q H4QB 110.9 . . ?
C3Q C4Q H4QB 110.9 . . ?
H4QA C4Q H4QB 108.9 . . ?
C8S O2S C5S 108.7(4) . . ?
O2S C5S C6S 109.6(5) . . ?
O2S C5S H5SA 109.8 . . ?
C6S C5S H5SA 109.8 . . ?
O2S C5S H5SB 109.8 . . ?
C6S C5S H5SB 109.8 . . ?
H5SA C5S H5SB 108.2 . . ?
C5S C6S C7S 102.8(5) . . ?
C5S C6S H6SA 111.2 . . ?
C7S C6S H6SA 111.2 . . ?
C5S C6S H6SB 111.2 . . ?
C7S C6S H6SB 111.2 . . ?
H6SA C6S H6SB 109.1 . . ?
C6S C7S C8S 104.1(4) . . ?
C6S C7S H7SA 110.9 . . ?
C8S C7S H7SA 110.9 . . ?
C6S C7S H7SB 110.9 . . ?
C8S C7S H7SB 110.9 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 106.2(4) . . ?
O2S C8S H8SA 110.5 . . ?
C7S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?
C5Q O2Q C8Q 106(2) . . ?
C5Q O2Q C6Q 51.0(10) . . ?
C8Q O2Q C6Q 74.6(14) . . ?
O2Q C5Q C6Q 81.2(19) . . ?
O2Q C5Q H5QA 115.1 . . ?
C6Q C5Q H5QA 115.1 . . ?
O2Q C5Q H5QB 115.1 . . ?
C6Q C5Q H5QB 115.1 . . ?
H5QA C5Q H5QB 112.1 . . ?
C5Q C6Q C7Q 120(3) . . ?
C5Q C6Q O2Q 47.9(9) . . ?
C7Q C6Q O2Q 88.4(17) . . ?
C5Q C6Q H6QA 107.2 . . ?
C7Q C6Q H6QA 107.2 . . ?
O2Q C6Q H6QA 155.0 . . ?
C5Q C6Q H6QB 107.2 . . ?
C7Q C6Q H6QB 107.2 . . ?
O2Q C6Q H6QB 86.1 . . ?
H6QA C6Q H6QB 106.8 . . ?
C6Q C7Q C8Q 86.4(19) . . ?
C6Q C7Q H7QA 114.3 . . ?
C8Q C7Q H7QA 114.3 . . ?
C6Q C7Q H7QB 114.3 . . ?
C8Q C7Q H7QB 114.3 . . ?
H7QA C7Q H7QB 111.4 . . ?
O2Q C8Q C7Q 109.1(17) . . ?
O2Q C8Q H8QA 109.9 . . ?
C7Q C8Q H8QA 109.9 . . ?
O2Q C8Q H8QB 109.9 . . ?
C7Q C8Q H8QB 109.9 . . ?
H8QA C8Q H8QB 108.3 . . ?
C9S O3S C12S 107.7(3) . . ?
O3S C9S C10S 107.4(3) . . ?
O3S C9S H9SA 110.2 . . ?
C10S C9S H9SA 110.2 . . ?
O3S C9S H9SB 110.2 . . ?
C10S C9S H9SB 110.2 . . ?
H9SA C9S H9SB 108.5 . . ?
C11S C10S C9S 105.9(3) . . ?
C11S C10S H10M 110.6 . . ?
C9S C10S H10M 110.6 . . ?
C11S C10S H10N 110.6 . . ?
C9S C10S H10N 110.6 . . ?
H10M C10S H10N 108.7 . . ?
C12S C11S C10S 103.1(3) . . ?
C12S C11S H11B 111.2 . . ?
C10S C11S H11B 111.2 . . ?
C12S C11S H11C 111.2 . . ?
C10S C11S H11C 111.2 . . ?
H11B C11S H11C 109.1 . . ?
O3S C12S C11S 106.5(3) . . ?
O3S C12S H12B 110.4 . . ?
C11S C12S H12B 110.4 . . ?
O3S C12S H12C 110.4 . . ?
C11S C12S H12C 110.4 . . ?
H12B C12S H12C 108.6 . . ?
C12Q O3Q C9Q 106.5(18) . . ?
O3Q C9Q C10Q 107.5(16) . . ?
O3Q C9Q H9QA 110.2 . . ?
C10Q C9Q H9QA 110.2 . . ?
O3Q C9Q H9QB 110.2 . . ?
C10Q C9Q H9QB 110.2 . . ?
H9QA C9Q H9QB 108.5 . . ?
C9Q C10Q C11Q 106.1(16) . . ?
C9Q C10Q H10O 110.5 . . ?
C11Q C10Q H10O 110.5 . . ?
C9Q C10Q H10P 110.5 . . ?
C11Q C10Q H10P 110.5 . . ?
H10O C10Q H10P 108.7 . . ?
C12Q C11Q C10Q 102.4(17) . . ?
C12Q C11Q H11D 111.3 . . ?
C10Q C11Q H11D 111.3 . . ?
C12Q C11Q H11E 111.3 . . ?
C10Q C11Q H11E 111.3 . . ?
H11D C11Q H11E 109.2 . . ?
O3Q C12Q C11Q 106.7(18) . . ?
O3Q C12Q H12D 110.4 . . ?
C11Q C12Q H12D 110.4 . . ?
O3Q C12Q H12E 110.4 . . ?
C11Q C12Q H12E 110.4 . . ?
H12D C12Q H12E 108.6 . . ?
C16S O4S C13S 109.1(4) . . ?
O4S C13S C14S 105.3(4) . . ?
O4S C13S H13A 110.7 . . ?
C14S C13S H13A 110.7 . . ?
O4S C13S H13B 110.7 . . ?
C14S C13S H13B 110.7 . . ?
H13A C13S H13B 108.8 . . ?
C13S C14S C15S 101.6(3) . . ?
C13S C14S H14A 111.4 . . ?
C15S C14S H14A 111.4 . . ?
C13S C14S H14B 111.4 . . ?
C15S C14S H14B 111.4 . . ?
H14A C14S H14B 109.3 . . ?
C14S C15S C16S 103.0(4) . . ?
C14S C15S H15B 111.2 . . ?
C16S C15S H15B 111.2 . . ?
C14S C15S H15C 111.2 . . ?
C16S C15S H15C 111.2 . . ?
H15B C15S H15C 109.1 . . ?
O4S C16S C15S 106.5(4) . . ?
O4S C16S H16A 110.4 . . ?
C15S C16S H16A 110.4 . . ?
O4S C16S H16B 110.4 . . ?
C15S C16S H16B 110.4 . . ?
H16A C16S H16B 108.6 . . ?
C16Q O4Q C13Q 109.6(17) . . ?
O4Q C13Q C14Q 106.7(17) . . ?
O4Q C13Q H13C 110.4 . . ?
C14Q C13Q H13C 110.4 . . ?
O4Q C13Q H13D 110.4 . . ?
C14Q C13Q H13D 110.4 . . ?
H13C C13Q H13D 108.6 . . ?
C15Q C14Q C13Q 99.8(17) . . ?
C15Q C14Q H14C 111.8 . . ?
C13Q C14Q H14C 111.8 . . ?
C15Q C14Q H14D 111.8 . . ?
C13Q C14Q H14D 111.8 . . ?
H14C C14Q H14D 109.5 . . ?
C14Q C15Q C16Q 102.7(18) . . ?
C14Q C15Q H15D 111.2 . . ?
C16Q C15Q H15D 111.2 . . ?
C14Q C15Q H15E 111.2 . . ?
C16Q C15Q H15E 111.2 . . ?
H15D C15Q H15E 109.1 . . ?
O4Q C16Q C15Q 103.0(16) . . ?
O4Q C16Q H16C 111.2 . . ?
C15Q C16Q H16C 111.2 . . ?
O4Q C16Q H16D 111.2 . . ?
C15Q C16Q H16D 111.2 . . ?
H16C C16Q H16D 109.1 . . ?
C17S O5S C20S 108.6(9) . . ?
O5S C17S C18S 106.6(8) . . ?
O5S C17S H17B 110.4 . . ?
C18S C17S H17B 110.4 . . ?
O5S C17S H17C 110.4 . . ?
C18S C17S H17C 110.4 . . ?
H17B C17S H17C 108.6 . . ?
C17S C18S C19S 100.6(7) . . ?
C17S C18S H18A 111.7 . . ?
C19S C18S H18A 111.7 . . ?
C17S C18S H18B 111.7 . . ?
C19S C18S H18B 111.7 . . ?
H18A C18S H18B 109.4 . . ?
C20S C19S C18S 108.2(7) . . ?
C20S C19S H19B 110.1 . . ?
C18S C19S H19B 110.1 . . ?
C20S C19S H19C 110.1 . . ?
C18S C19S H19C 110.1 . . ?
H19B C19S H19C 108.4 . . ?
O5S C20S C19S 105.2(8) . . ?
O5S C20S H20A 110.7 . . ?
C19S C20S H20A 110.7 . . ?
O5S C20S H20B 110.7 . . ?
C19S C20S H20B 110.7 . . ?
H20A C20S H20B 108.8 . . ?
C20Q O5Q C17Q 106.1(16) . . ?
O5Q C17Q C18Q 102.7(16) . . ?
O5Q C17Q H17D 111.2 . . ?
C18Q C17Q H17D 111.2 . . ?
O5Q C17Q H17E 111.2 . . ?
C18Q C17Q H17E 111.2 . . ?
H17D C17Q H17E 109.1 . . ?
C19Q C18Q C17Q 114.9(15) . . ?
C19Q C18Q H18C 108.5 . . ?
C17Q C18Q H18C 108.5 . . ?
C19Q C18Q H18D 108.5 . . ?
C17Q C18Q H18D 108.5 . . ?
H18C C18Q H18D 107.5 . . ?
C20Q C19Q C18Q 94.7(13) . . ?
C20Q C19Q H19D 112.8 . . ?
C18Q C19Q H19D 112.8 . . ?
C20Q C19Q H19E 112.8 . . ?
C18Q C19Q H19E 112.8 . . ?
H19D C19Q H19E 110.2 . . ?
O5Q C20Q C19Q 114.2(15) . . ?
O5Q C20Q H20C 108.7 . . ?
C19Q C20Q H20C 108.7 . . ?
O5Q C20Q H20D 108.7 . . ?
C19Q C20Q H20D 108.7 . . ?
H20C C20Q H20D 107.6 . . ?
C24S O6S C21S 107.8(4) . . ?
O6S C21S C22S 105.5(5) . . ?
O6S C21S H21B 110.6 . . ?
C22S C21S H21B 110.6 . . ?
O6S C21S H21C 110.6 . . ?
C22S C21S H21C 110.6 . . ?
H21B C21S H21C 108.8 . . ?
C21S C22S C23S 102.0(5) . . ?
C21S C22S H22B 111.4 . . ?
C23S C22S H22B 111.4 . . ?
C21S C22S H22C 111.4 . . ?
C23S C22S H22C 111.4 . . ?
H22B C22S H22C 109.2 . . ?
C24S C23S C22S 103.8(5) . . ?
C24S C23S H23B 111.0 . . ?
C22S C23S H23B 111.0 . . ?
C24S C23S H23C 111.0 . . ?
C22S C23S H23C 111.0 . . ?
H23B C23S H23C 109.0 . . ?
O6S C24S C23S 108.2(5) . . ?
O6S C24S H24B 110.1 . . ?
C23S C24S H24B 110.1 . . ?
O6S C24S H24C 110.1 . . ?
C23S C24S H24C 110.1 . . ?
H24B C24S H24C 108.4 . . ?
C24Q O6Q C21Q 104.7(13) . . ?
O6Q C21Q C22Q 104.9(14) . . ?
O6Q C21Q H21D 110.8 . . ?
C22Q C21Q H21D 110.8 . . ?
O6Q C21Q H21E 110.8 . . ?
C22Q C21Q H21E 110.8 . . ?
H21D C21Q H21E 108.8 . . ?
C21Q C22Q C23Q 103.6(14) . . ?
C21Q C22Q H22D 111.0 . . ?
C23Q C22Q H22D 111.0 . . ?
C21Q C22Q H22E 111.0 . . ?
C23Q C22Q H22E 111.0 . . ?
H22D C22Q H22E 109.0 . . ?
C24Q C23Q C22Q 104.2(12) . . ?
C24Q C23Q H23D 110.9 . . ?
C22Q C23Q H23D 110.9 . . ?
C24Q C23Q H23E 110.9 . . ?
C22Q C23Q H23E 110.9 . . ?
H23D C23Q H23E 108.9 . . ?
O6Q C24Q C23Q 108.3(13) . . ?
O6Q C24Q H24D 110.0 . . ?
C23Q C24Q H24D 110.0 . . ?
O6Q C24Q H24E 110.0 . . ?
C23Q C24Q H24E 110.0 . . ?
H24D C24Q H24E 108.4 . . ?
C28S O7S C25S 103.6(17) . . ?
O7S C25S C26S 93.0(13) . . ?
O7S C25S H25B 113.1 . . ?
C26S C25S H25B 113.1 . . ?
O7S C25S H25C 113.1 . . ?
C26S C25S H25C 113.1 . . ?
H25B C25S H25C 110.5 . . ?
C27S C26S C25S 112.9(14) . . ?
C27S C26S H26A 109.0 . . ?
C25S C26S H26A 109.0 . . ?
C27S C26S H26B 109.0 . . ?
C25S C26S H26B 109.0 . . ?
H26A C26S H26B 107.8 . . ?
C26S C27S C28S 96.2(14) . . ?
C26S C27S H27B 112.5 . . ?
C28S C27S H27B 112.5 . . ?
C26S C27S H27C 112.5 . . ?
C28S C27S H27C 112.5 . . ?
H27B C27S H27C 110.0 . . ?
O7S C28S C27S 101.3(15) . . ?
O7S C28S H28B 111.5 . . ?
C27S C28S H28B 111.5 . . ?
O7S C28S H28C 111.5 . . ?
C27S C28S H28C 111.5 . . ?
H28B C28S H28C 109.3 . . ?
C25Q O7Q C28Q 109.6(8) . . ?
O7Q C25Q C26Q 107.8(7) . . ?
O7Q C25Q H25D 110.1 . . ?
C26Q C25Q H25D 110.1 . . ?
O7Q C25Q H25E 110.1 . . ?
C26Q C25Q H25E 110.1 . . ?
H25D C25Q H25E 108.5 . . ?
C25Q C26Q C27Q 104.9(7) . . ?
C25Q C26Q H26C 110.8 . . ?
C27Q C26Q H26C 110.8 . . ?
C25Q C26Q H26D 110.8 . . ?
C27Q C26Q H26D 110.8 . . ?
H26C C26Q H26D 108.8 . . ?
C28Q C27Q C26Q 104.3(8) . . ?
C28Q C27Q H27D 110.9 . . ?
C26Q C27Q H27D 110.9 . . ?
C28Q C27Q H27E 110.9 . . ?
C26Q C27Q H27E 110.9 . . ?
H27D C27Q H27E 108.9 . . ?
O7Q C28Q C27Q 106.0(8) . . ?
O7Q C28Q H28D 110.5 . . ?
C27Q C28Q H28D 110.5 . . ?
O7Q C28Q H28E 110.5 . . ?
C27Q C28Q H28E 110.5 . . ?
H28D C28Q H28E 108.7 . . ?
C32S O8S C29S 108.5(11) . . ?
O8S C29S C30S 98.7(10) . . ?
O8S C29S H29B 112.0 . . ?
C30S C29S H29B 112.0 . . ?
O8S C29S H29C 112.0 . . ?
C30S C29S H29C 112.0 . . ?
H29B C29S H29C 109.7 . . ?
C29S C30S C31S 98.5(8) . . ?
C29S C30S H30B 112.1 . . ?
C31S C30S H30B 112.1 . . ?
C29S C30S H30C 112.1 . . ?
C31S C30S H30C 112.1 . . ?
H30B C30S H30C 109.7 . . ?
C30S C31S C32S 91.9(8) . . ?
C30S C31S H31B 113.3 . . ?
C32S C31S H31B 113.3 . . ?
C30S C31S H31C 113.3 . . ?
C32S C31S H31C 113.3 . . ?
H31B C31S H31C 110.6 . . ?
O8S C32S C31S 103.5(8) . . ?
O8S C32S H32D 111.1 . . ?
C31S C32S H32D 111.1 . . ?
O8S C32S H32E 111.1 . . ?
C31S C32S H32E 111.1 . . ?
H32D C32S H32E 109.0 . . ?
C29Q O8Q C32Q 109.6(17) . . ?
O8Q C29Q C30Q 93.2(14) . . ?
O8Q C29Q H29D 113.1 . . ?
C30Q C29Q H29D 113.1 . . ?
O8Q C29Q H29E 113.1 . . ?
C30Q C29Q H29E 113.1 . . ?
H29D C29Q H29E 110.5 . . ?
C29Q C30Q C31Q 109.0(13) . . ?
C29Q C30Q H30D 109.9 . . ?
C31Q C30Q H30D 109.9 . . ?
C29Q C30Q H30E 109.9 . . ?
C31Q C30Q H30E 109.9 . . ?
H30D C30Q H30E 108.3 . . ?
C32Q C31Q C30Q 103.4(12) . . ?
C32Q C31Q H31D 111.1 . . ?
C30Q C31Q H31D 111.1 . . ?
C32Q C31Q H31E 111.1 . . ?
C30Q C31Q H31E 111.1 . . ?
H31D C31Q H31E 109.0 . . ?
O8Q C32Q C31Q 95.7(13) . . ?
O8Q C32Q H32F 112.6 . . ?
C31Q C32Q H32F 112.6 . . ?
O8Q C32Q H32G 112.6 . . ?
C31Q C32Q H32G 112.6 . . ?
H32F C32Q H32G 110.1 . . ?
C32T O8T C29T 112.7(15) . . ?
O8T C29T C30T 97.3(12) . . ?
O8T C29T H29F 112.3 . . ?
C30T C29T H29F 112.3 . . ?
O8T C29T H29G 112.3 . . ?
C30T C29T H29G 112.3 . . ?
H29F C29T H29G 109.9 . . ?
C29T C30T C31T 114.7(13) . . ?
C29T C30T H30F 108.6 . . ?
C31T C30T H30F 108.6 . . ?
C29T C30T H30G 108.6 . . ?
C31T C30T H30G 108.6 . . ?
H30F C30T H30G 107.6 . . ?
C30T C31T C32T 97.0(13) . . ?
C30T C31T H31F 112.4 . . ?
C32T C31T H31F 112.4 . . ?
C30T C31T H31G 112.4 . . ?
C32T C31T H31G 112.4 . . ?
H31F C31T H31G 109.9 . . ?
O8T C32T C31T 104.0(12) . . ?
O8T C32T H32H 111.0 . . ?
C31T C32T H32H 111.0 . . ?
O8T C32T H32I 111.0 . . ?
C31T C32T H32I 111.0 . . ?
H32H C32T H32I 109.0 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.066



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianncnh
_database_code_depnum_ccdc_archive 'CCDC 2364144'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;G A Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H83.91 Al Cl0.09 N4'
_chemical_formula_weight         1263.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   13.4157(3)
_cell_length_b                   19.8661(4)
_cell_length_c                   26.8279(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.845(2)
_cell_angle_gamma                90
_cell_volume                     6942.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14222
_cell_measurement_theta_min      1.9250
_cell_measurement_theta_max      25.1050

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             2690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.964
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            75318
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12252
_reflns_number_gt                8748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2019/3
_computing_molecular_graphics    
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material  
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+4.2848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12252
_refine_ls_number_parameters     885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37851(5) 0.65492(3) 0.69809(2) 0.02434(16) Uani 1 1 d . . . . .
H1 H 0.4367(19) 0.5887(15) 0.7113(11) 0.017(9) Uiso 0.907(3) 1 d . . P A 1
Cl1 Cl 0.4354(5) 0.5639(4) 0.7287(3) 0.031(3) Uani 0.093(3) 1 d . . P A 2
N1 N 0.42866(12) 0.67689(8) 0.63389(6) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.46591(13) 0.72979(8) 0.72661(6) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.23221(14) 0.64900(10) 0.66974(7) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.29551(15) 0.65325(10) 0.75321(7) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.50682(15) 0.72054(10) 0.64621(8) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.52578(15) 0.74996(10) 0.69644(8) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.60898(15) 0.79916(10) 0.70202(8) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.64115(16) 0.79524(11) 0.65545(8) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.58282(15) 0.74855(10) 0.62027(8) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.60767(16) 0.73935(11) 0.57405(8) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.569848 0.708728 0.549462 0.032 Uiso 1 1 calc R U . . .
C7 C 0.69063(17) 0.77624(12) 0.56356(9) 0.0322(6) Uani 1 1 d . . . . .
H7A H 0.708891 0.768930 0.531896 0.039 Uiso 1 1 calc R U . . .
C8 C 0.74557(17) 0.82212(12) 0.59745(9) 0.0341(6) Uani 1 1 d . . . . .
H8A H 0.800427 0.846071 0.588852 0.041 Uiso 1 1 calc R U . . .
C9 C 0.72099(16) 0.83407(11) 0.64533(9) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.76760(17) 0.88051(12) 0.68395(9) 0.0342(6) Uani 1 1 d . . . . .
H10A H 0.821377 0.908778 0.678804 0.041 Uiso 1 1 calc R U . . .
C11 C 0.73566(17) 0.88495(12) 0.72868(9) 0.0315(6) Uani 1 1 d . . . . .
H11A H 0.768196 0.916667 0.753855 0.038 Uiso 1 1 calc R U . . .
C12 C 0.65656(16) 0.84444(11) 0.73896(8) 0.0250(5) Uani 1 1 d . . . . .
H12A H 0.636636 0.848302 0.770521 0.030 Uiso 1 1 calc R U . . .
C13 C 0.38506(15) 0.65712(10) 0.58185(8) 0.0193(4) Uani 1 1 d . . . . .
C14 C 0.33316(15) 0.70399(10) 0.54548(8) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.27678(15) 0.68061(10) 0.49795(8) 0.0215(5) Uani 1 1 d . . . . .
H15A H 0.238779 0.712079 0.474150 0.026 Uiso 1 1 calc R U . . .
C16 C 0.27418(16) 0.61328(10) 0.48420(8) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.32964(15) 0.56819(10) 0.51979(8) 0.0209(5) Uani 1 1 d . . . . .
H17A H 0.330057 0.522008 0.510647 0.025 Uiso 1 1 calc R U . . .
C18 C 0.38451(15) 0.58798(10) 0.56825(8) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.33447(16) 0.77980(10) 0.55617(8) 0.0217(5) Uani 1 1 d . . . . .
H19A H 0.366556 0.785211 0.593632 0.026 Uiso 1 1 calc R U . . .
C20 C 0.22646(16) 0.80979(10) 0.54738(8) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.17675(18) 0.81008(11) 0.58734(9) 0.0325(6) Uani 1 1 d . . . . .
H21A H 0.209687 0.791074 0.619566 0.039 Uiso 1 1 calc R U . . .
C22 C 0.07961(19) 0.83786(13) 0.58059(11) 0.0413(6) Uani 1 1 d . . . . .
H22A H 0.046667 0.838133 0.608239 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0307(2) 0.86509(13) 0.53384(11) 0.0437(7) Uani 1 1 d . . . . .
H23A H -0.036313 0.883489 0.529133 0.052 Uiso 1 1 calc R U . . .
C24 C 0.07905(19) 0.86553(12) 0.49406(10) 0.0388(6) Uani 1 1 d . . . . .
H24A H 0.045597 0.884397 0.461862 0.047 Uiso 1 1 calc R U . . .
C25 C 0.17691(18) 0.83837(11) 0.50098(9) 0.0305(5) Uani 1 1 d . . . . .
H25A H 0.210268 0.839431 0.473491 0.037 Uiso 1 1 calc R U . . .
C26 C 0.40169(16) 0.82007(10) 0.52801(8) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.45365(18) 0.87593(11) 0.55275(9) 0.0321(6) Uani 1 1 d . . . . .
H27A H 0.446668 0.887336 0.586134 0.039 Uiso 1 1 calc R U . . .
C28 C 0.51513(19) 0.91515(12) 0.52986(10) 0.0385(6) Uani 1 1 d . . . . .
H28A H 0.549878 0.952992 0.547590 0.046 Uiso 1 1 calc R U . . .
C29 C 0.52636(18) 0.89960(12) 0.48122(10) 0.0348(6) Uani 1 1 d . . . . .
H29A H 0.568109 0.926730 0.465256 0.042 Uiso 1 1 calc R U . . .
C30 C 0.47619(17) 0.84428(11) 0.45633(9) 0.0292(5) Uani 1 1 d . . . . .
H30A H 0.483599 0.833036 0.422991 0.035 Uiso 1 1 calc R U . . .
C31 C 0.41474(16) 0.80469(11) 0.47956(8) 0.0249(5) Uani 1 1 d . . . . .
H31A H 0.381103 0.766436 0.461928 0.030 Uiso 1 1 calc R U . . .
C32 C 0.21424(18) 0.58971(11) 0.43213(8) 0.0297(5) Uani 1 1 d . . . . .
H32A H 0.167026 0.553736 0.436439 0.045 Uiso 1 1 calc R U . . .
H32B H 0.261801 0.572648 0.412500 0.045 Uiso 1 1 calc R U . . .
H32C H 0.174971 0.627461 0.413663 0.045 Uiso 1 1 calc R U . . .
C33 C 0.44522(16) 0.53696(10) 0.60630(8) 0.0216(5) Uani 1 1 d . . . . .
H33A H 0.421912 0.541959 0.638833 0.026 Uiso 1 1 calc R U . . .
C34 C 0.42588(16) 0.46360(10) 0.58925(8) 0.0228(5) Uani 1 1 d . . . . .
C35 C 0.34797(18) 0.42687(11) 0.60211(10) 0.0352(6) Uani 1 1 d . . . . .
H35A H 0.305652 0.447639 0.621440 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3308(2) 0.36005(12) 0.58715(10) 0.0408(6) Uani 1 1 d . . . . .
H36A H 0.276125 0.335791 0.595684 0.049 Uiso 1 1 calc R U . . .
C37 C 0.39265(19) 0.32906(12) 0.56005(9) 0.0360(6) Uani 1 1 d . . . . .
H37A H 0.381625 0.283189 0.550272 0.043 Uiso 1 1 calc R U . . .
C38 C 0.47009(18) 0.36449(11) 0.54722(9) 0.0307(5) Uani 1 1 d . . . . .
H38A H 0.512771 0.343372 0.528250 0.037 Uiso 1 1 calc R U . . .
C39 C 0.48634(17) 0.43090(11) 0.56181(8) 0.0264(5) Uani 1 1 d . . . . .
H39A H 0.540688 0.454863 0.552725 0.032 Uiso 1 1 calc R U . . .
C40 C 0.56036(16) 0.55156(10) 0.61948(8) 0.0225(5) Uani 1 1 d . . . . .
C41 C 0.62024(17) 0.53681(11) 0.66802(9) 0.0300(5) Uani 1 1 d . . . . .
H41A H 0.589020 0.519699 0.693674 0.036 Uiso 1 1 calc R U . . .
C42 C 0.72536(18) 0.54697(12) 0.67916(10) 0.0363(6) Uani 1 1 d . . . . .
H42A H 0.766097 0.536248 0.712310 0.044 Uiso 1 1 calc R U . . .
C43 C 0.77137(18) 0.57263(12) 0.64228(10) 0.0377(6) Uani 1 1 d . . . . .
H43A H 0.843296 0.580531 0.650377 0.045 Uiso 1 1 calc R U . . .
C44 C 0.71299(17) 0.58671(12) 0.59388(10) 0.0346(6) Uani 1 1 d . . . . .
H44A H 0.744504 0.603898 0.568365 0.041 Uiso 1 1 calc R U . . .
C45 C 0.60788(16) 0.57570(11) 0.58249(9) 0.0274(5) Uani 1 1 d . . . . .
H45A H 0.567856 0.584814 0.548876 0.033 Uiso 1 1 calc R U . . .
C46 C 0.47780(15) 0.75428(10) 0.77797(8) 0.0210(5) Uani 1 1 d . . . . .
C47 C 0.41381(15) 0.80689(10) 0.78697(8) 0.0221(5) Uani 1 1 d . . . . .
C48 C 0.41414(16) 0.82312(11) 0.83734(8) 0.0249(5) Uani 1 1 d . . . . .
H48A H 0.369854 0.857731 0.843652 0.030 Uiso 1 1 calc R U . . .
C49 C 0.47747(16) 0.79017(11) 0.87888(8) 0.0255(5) Uani 1 1 d . . . . .
C50 C 0.54309(16) 0.74060(11) 0.86874(8) 0.0257(5) Uani 1 1 d . . . . .
H50A H 0.587795 0.718461 0.896757 0.031 Uiso 1 1 calc R U . . .
C51 C 0.54559(16) 0.72227(10) 0.81894(8) 0.0231(5) Uani 1 1 d . . . . .
C52 C 0.35002(16) 0.84637(11) 0.74169(8) 0.0234(5) Uani 1 1 d . . . . .
H52A H 0.342378 0.816174 0.711178 0.028 Uiso 1 1 calc R U . . .
C53 C 0.24108(16) 0.86314(11) 0.74535(8) 0.0253(5) Uani 1 1 d . . . . .
C54 C 0.16291(18) 0.81817(13) 0.72588(9) 0.0355(6) Uani 1 1 d . . . . .
H54A H 0.178266 0.777002 0.711319 0.043 Uiso 1 1 calc R U . . .
C55 C 0.06116(19) 0.83240(14) 0.72731(9) 0.0412(6) Uani 1 1 d . . . . .
H55A H 0.007980 0.801286 0.713435 0.049 Uiso 1 1 calc R U . . .
C56 C 0.0390(2) 0.89111(14) 0.74869(10) 0.0432(7) Uani 1 1 d . . . . .
H56A H -0.029568 0.900325 0.750463 0.052 Uiso 1 1 calc R U . . .
C57 C 0.1150(2) 0.93687(13) 0.76764(10) 0.0429(6) Uani 1 1 d . . . . .
H57A H 0.098762 0.978027 0.781920 0.051 Uiso 1 1 calc R U . . .
C58 C 0.21559(19) 0.92329(12) 0.76603(10) 0.0370(6) Uani 1 1 d . . . . .
H58A H 0.267772 0.955366 0.779187 0.044 Uiso 1 1 calc R U . . .
C59 C 0.40754(16) 0.90862(11) 0.72977(9) 0.0249(5) Uani 1 1 d . . . . .
C60 C 0.40654(18) 0.92371(11) 0.67946(9) 0.0317(5) Uani 1 1 d . . . . .
H60A H 0.369080 0.895675 0.652795 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4592(2) 0.97905(12) 0.66693(10) 0.0397(6) Uani 1 1 d . . . . .
H61A H 0.459026 0.987714 0.632085 0.048 Uiso 1 1 calc R U . . .
C62 C 0.51138(19) 1.02122(12) 0.70490(11) 0.0413(7) Uani 1 1 d . . . . .
H62A H 0.547486 1.059066 0.696524 0.050 Uiso 1 1 calc R U . . .
C63 C 0.51080(18) 1.00805(13) 0.75511(11) 0.0411(6) Uani 1 1 d . . . . .
H63A H 0.544965 1.037848 0.781381 0.049 Uiso 1 1 calc R U . . .
C64 C 0.46085(17) 0.95169(12) 0.76795(10) 0.0350(6) Uani 1 1 d . . . . .
H64A H 0.463063 0.942471 0.802941 0.042 Uiso 1 1 calc R U . . .
C65 C 0.47506(18) 0.80769(13) 0.93344(8) 0.0340(6) Uani 1 1 d . . . . .
H65A H 0.467576 0.856497 0.936435 0.051 Uiso 1 1 calc R U . . .
H65B H 0.539144 0.793010 0.956861 0.051 Uiso 1 1 calc R U . . .
H65C H 0.416906 0.784926 0.942383 0.051 Uiso 1 1 calc R U . . .
C66 C 0.62337(16) 0.67018(11) 0.80902(9) 0.0263(5) Uani 1 1 d . . . . .
H66A H 0.595025 0.652400 0.773585 0.032 Uiso 1 1 calc R U . . .
C67 C 0.63531(17) 0.60974(11) 0.84506(9) 0.0289(5) Uani 1 1 d . . . . .
C68 C 0.55541(19) 0.56377(13) 0.83902(11) 0.0427(7) Uani 1 1 d . . . . .
H68A H 0.495581 0.569931 0.812131 0.051 Uiso 1 1 calc R U . . .
C69 C 0.5616(2) 0.50919(13) 0.87153(12) 0.0500(7) Uani 1 1 d . . . . .
H69A H 0.505855 0.478498 0.867162 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6490(2) 0.49916(13) 0.91049(11) 0.0455(7) Uani 1 1 d . . . . .
H70A H 0.652267 0.462618 0.933670 0.055 Uiso 1 1 calc R U . . .
C71 C 0.7309(2) 0.54234(12) 0.91545(10) 0.0409(6) Uani 1 1 d . . . . .
H71A H 0.792014 0.534719 0.941217 0.049 Uiso 1 1 calc R U . . .
C72 C 0.72386(19) 0.59701(12) 0.88270(9) 0.0339(6) Uani 1 1 d . . . . .
H72A H 0.780969 0.626389 0.886134 0.041 Uiso 1 1 calc R U . . .
C73 C 0.72591(16) 0.70289(11) 0.80864(8) 0.0271(5) Uani 1 1 d . . . . .
C74 C 0.77827(19) 0.68238(12) 0.77254(10) 0.0380(6) Uani 1 1 d . . . . .
H74A H 0.748188 0.649944 0.747406 0.046 Uiso 1 1 calc R U . . .
C75 C 0.8743(2) 0.70878(14) 0.77277(12) 0.0497(7) Uani 1 1 d . . . . .
H75A H 0.909358 0.694345 0.747801 0.060 Uiso 1 1 calc R U . . .
C76 C 0.9191(2) 0.75584(14) 0.80906(11) 0.0443(7) Uani 1 1 d . . . . .
H76A H 0.985504 0.772916 0.809723 0.053 Uiso 1 1 calc R U . . .
C77 C 0.86699(18) 0.77784(13) 0.84422(10) 0.0381(6) Uani 1 1 d . . . . .
H77A H 0.896579 0.811167 0.868701 0.046 Uiso 1 1 calc R U . . .
C78 C 0.77096(17) 0.75137(12) 0.84401(9) 0.0323(5) Uani 1 1 d . . . . .
H78A H 0.735603 0.766805 0.868559 0.039 Uiso 1 1 calc R U . . .
C79 C 0.21436(19) 0.64145(12) 0.71646(9) 0.0329(6) Uani 1 1 d . . . . .
H2 H 0.1435(19) 0.6267(12) 0.7203(9) 0.040(7) Uiso 1 1 d . . . . .
C80 C 0.15275(17) 0.63655(12) 0.62285(9) 0.0293(5) Uani 1 1 d . . . . .
H80A H 0.174512 0.660552 0.594440 0.035 Uiso 1 1 calc R U . . .
C81 C 0.04765(17) 0.66473(12) 0.62466(9) 0.0321(5) Uani 1 1 d . . . . .
H81A H 0.054186 0.713138 0.633610 0.039 Uiso 1 1 calc R U . . .
H81B H 0.021900 0.641065 0.651550 0.039 Uiso 1 1 calc R U . . .
C82 C -0.02877(18) 0.65582(13) 0.57269(9) 0.0359(6) Uani 1 1 d . . . . .
H82A H -0.096856 0.672993 0.574891 0.043 Uiso 1 1 calc R U . . .
H82B H -0.005654 0.682467 0.546361 0.043 Uiso 1 1 calc R U . . .
C83 C -0.03820(18) 0.58238(13) 0.55675(10) 0.0382(6) Uani 1 1 d . . . . .
H83A H -0.083950 0.578558 0.521941 0.046 Uiso 1 1 calc R U . . .
H83B H -0.069695 0.556782 0.580702 0.046 Uiso 1 1 calc R U . . .
C84 C 0.06624(18) 0.55183(14) 0.55670(10) 0.0400(6) Uani 1 1 d . . . . .
H84A H 0.058129 0.503024 0.549404 0.048 Uiso 1 1 calc R U . . .
H84B H 0.093213 0.572903 0.529158 0.048 Uiso 1 1 calc R U . . .
C85 C 0.14267(18) 0.56238(12) 0.60824(9) 0.0323(5) Uani 1 1 d . . . . .
H85A H 0.119624 0.536893 0.635155 0.039 Uiso 1 1 calc R U . . .
H85B H 0.210623 0.544672 0.606309 0.039 Uiso 1 1 calc R U . . .
C86 C 0.29565(19) 0.64343(12) 0.80739(9) 0.0354(6) Uani 1 1 d . . . . .
H86A H 0.365250 0.656998 0.827822 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2185(2) 0.68735(13) 0.82564(10) 0.0425(7) Uani 1 1 d . . . . .
H87A H 0.147973 0.674062 0.807604 0.051 Uiso 1 1 calc R U . . .
H87B H 0.228613 0.734995 0.817223 0.051 Uiso 1 1 calc R U . . .
C88 C 0.2314(2) 0.68008(15) 0.88329(11) 0.0541(8) Uani 1 1 d . . . . .
H88A H 0.299508 0.697695 0.901303 0.065 Uiso 1 1 calc R U . . .
H88B H 0.178398 0.707364 0.894041 0.065 Uiso 1 1 calc R U . . .
C89 C 0.2221(2) 0.60739(14) 0.89884(10) 0.0489(7) Uani 1 1 d . . . . .
H89A H 0.150426 0.592095 0.885492 0.059 Uiso 1 1 calc R U . . .
H89B H 0.238245 0.604307 0.936760 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2941(2) 0.56117(15) 0.87846(10) 0.0454(7) Uani 1 1 d . . . . .
H90A H 0.280063 0.513796 0.885967 0.055 Uiso 1 1 calc R U . . .
H90B H 0.366061 0.571415 0.896270 0.055 Uiso 1 1 calc R U . . .
C91 C 0.28077(19) 0.56977(13) 0.82064(9) 0.0363(6) Uani 1 1 d . . . . .
H91A H 0.211212 0.554730 0.802460 0.044 Uiso 1 1 calc R U . . .
H91B H 0.331467 0.541368 0.808991 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.9313(19) . ?
Al1 N2 1.9348(18) . ?
Al1 N1 2.0405(18) . ?
Al1 N4 2.0533(19) . ?
Al1 Cl1 2.055(8) . ?
Al1 C79 2.384(2) . ?
N1 C1 1.340(3) . ?
N1 C13 1.433(3) . ?
N2 C2 1.331(3) . ?
N2 C46 1.434(3) . ?
N3 C79 1.339(3) . ?
N3 C80 1.462(3) . ?
N4 C79 1.303(3) . ?
N4 C86 1.466(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.474(3) . ?
C2 C3 1.464(3) . ?
C3 C12 1.377(3) . ?
C3 C4 1.418(3) . ?
C4 C9 1.398(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.371(3) . ?
C6 C7 1.416(3) . ?
C7 C8 1.371(3) . ?
C8 C9 1.421(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.411(3) . ?
C13 C14 1.407(3) . ?
C13 C18 1.421(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.532(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.389(3) . ?
C16 C32 1.510(3) . ?
C17 C18 1.389(3) . ?
C18 C33 1.528(3) . ?
C19 C20 1.532(3) . ?
C19 C26 1.533(3) . ?
C20 C25 1.385(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.379(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.390(3) . ?
C26 C31 1.387(3) . ?
C26 C27 1.391(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.375(3) . ?
C30 C31 1.390(3) . ?
C33 C40 1.528(3) . ?
C33 C34 1.531(3) . ?
C34 C39 1.381(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.373(3) . ?
C37 C38 1.365(3) . ?
C38 C39 1.379(3) . ?
C40 C45 1.387(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.375(3) . ?
C44 C45 1.387(3) . ?
C46 C51 1.400(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.388(3) . ?
C47 C52 1.525(3) . ?
C48 C49 1.393(3) . ?
C49 C50 1.390(3) . ?
C49 C65 1.512(3) . ?
C50 C51 1.393(3) . ?
C51 C66 1.537(3) . ?
C52 C53 1.525(3) . ?
C52 C59 1.531(3) . ?
C53 C54 1.381(3) . ?
C53 C58 1.394(3) . ?
C54 C55 1.404(3) . ?
C55 C56 1.364(4) . ?
C56 C57 1.370(4) . ?
C57 C58 1.387(3) . ?
C59 C60 1.379(3) . ?
C59 C64 1.394(3) . ?
C60 C61 1.391(3) . ?
C61 C62 1.374(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.390(3) . ?
C66 C73 1.524(3) . ?
C66 C67 1.526(3) . ?
C67 C72 1.386(3) . ?
C67 C68 1.388(3) . ?
C68 C69 1.382(4) . ?
C69 C70 1.386(4) . ?
C70 C71 1.375(4) . ?
C71 C72 1.386(3) . ?
C73 C78 1.385(3) . ?
C73 C74 1.387(3) . ?
C74 C75 1.390(4) . ?
C75 C76 1.379(4) . ?
C76 C77 1.373(4) . ?
C77 C78 1.390(3) . ?
C80 C85 1.522(3) . ?
C80 C81 1.529(3) . ?
C81 C82 1.530(3) . ?
C82 C83 1.517(3) . ?
C83 C84 1.527(3) . ?
C84 C85 1.526(3) . ?
C86 C87 1.521(3) . ?
C86 C91 1.530(3) . ?
C87 C88 1.522(4) . ?
C88 C89 1.516(4) . ?
C89 C90 1.526(4) . ?
C90 C91 1.528(3) . ?

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
N3 Al1 N2 131.69(8) . . ?
N3 Al1 N1 100.95(8) . . ?
N2 Al1 N1 83.01(7) . . ?
N3 Al1 N4 66.88(8) . . ?
N2 Al1 N4 96.28(8) . . ?
N1 Al1 N4 163.03(8) . . ?
N3 Al1 Cl1 110.4(2) . . ?
N2 Al1 Cl1 112.7(2) . . ?
N1 Al1 Cl1 111.1(2) . . ?
N4 Al1 Cl1 84.9(2) . . ?
N3 Al1 C79 34.17(8) . . ?
N2 Al1 C79 120.46(8) . . ?
N1 Al1 C79 134.90(8) . . ?
N4 Al1 C79 33.10(8) . . ?
Cl1 Al1 C79 95.3(2) . . ?
C1 N1 C13 122.04(17) . . ?
C1 N1 Al1 109.09(13) . . ?
C13 N1 Al1 128.55(13) . . ?
C2 N2 C46 122.53(17) . . ?
C2 N2 Al1 112.81(13) . . ?
C46 N2 Al1 123.95(13) . . ?
C79 N3 C80 121.96(18) . . ?
C79 N3 Al1 91.76(15) . . ?
C80 N3 Al1 144.29(15) . . ?
C79 N4 C86 121.92(19) . . ?
C79 N4 Al1 87.53(14) . . ?
C86 N4 Al1 147.56(16) . . ?
N1 C1 C2 116.59(18) . . ?
N1 C1 C5 135.80(19) . . ?
C2 C1 C5 107.61(17) . . ?
N2 C2 C1 116.84(18) . . ?
N2 C2 C3 134.03(19) . . ?
C1 C2 C3 109.10(17) . . ?
C12 C3 C4 118.92(19) . . ?
C12 C3 C2 136.1(2) . . ?
C4 C3 C2 104.99(18) . . ?
C9 C4 C5 123.9(2) . . ?
C9 C4 C3 123.3(2) . . ?
C5 C4 C3 112.74(18) . . ?
C6 C5 C4 118.32(19) . . ?
C6 C5 C1 136.2(2) . . ?
C4 C5 C1 105.46(17) . . ?
C5 C6 C7 118.9(2) . . ?
C8 C7 C6 122.4(2) . . ?
C7 C8 C9 120.4(2) . . ?
C4 C9 C10 116.2(2) . . ?
C4 C9 C8 116.0(2) . . ?
C10 C9 C8 127.8(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 122.8(2) . . ?
C3 C12 C11 118.2(2) . . ?
C14 C13 C18 119.37(18) . . ?
C14 C13 N1 120.87(18) . . ?
C18 C13 N1 119.41(18) . . ?
C15 C14 C13 118.88(18) . . ?
C15 C14 C19 118.48(19) . . ?
C13 C14 C19 122.63(18) . . ?
C16 C15 C14 122.5(2) . . ?
C15 C16 C17 117.67(19) . . ?
C15 C16 C32 121.3(2) . . ?
C17 C16 C32 121.02(19) . . ?
C16 C17 C18 122.54(19) . . ?
C17 C18 C13 118.90(19) . . ?
C17 C18 C33 121.06(18) . . ?
C13 C18 C33 120.03(18) . . ?
C20 C19 C14 112.67(17) . . ?
C20 C19 C26 111.56(17) . . ?
C14 C19 C26 113.74(17) . . ?
C25 C20 C21 118.4(2) . . ?
C25 C20 C19 122.05(19) . . ?
C21 C20 C19 119.6(2) . . ?
C22 C21 C20 120.6(2) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 119.8(2) . . ?
C23 C24 C25 120.0(2) . . ?
C20 C25 C24 120.9(2) . . ?
C31 C26 C27 117.5(2) . . ?
C31 C26 C19 124.61(19) . . ?
C27 C26 C19 117.90(19) . . ?
C28 C27 C26 121.5(2) . . ?
C27 C28 C29 120.3(2) . . ?
C30 C29 C28 119.0(2) . . ?
C29 C30 C31 120.6(2) . . ?
C26 C31 C30 121.1(2) . . ?
C40 C33 C18 112.11(16) . . ?
C40 C33 C34 109.85(17) . . ?
C18 C33 C34 113.99(17) . . ?
C39 C34 C35 117.4(2) . . ?
C39 C34 C33 121.85(19) . . ?
C35 C34 C33 120.76(19) . . ?
C34 C35 C36 121.0(2) . . ?
C37 C36 C35 120.1(2) . . ?
C38 C37 C36 119.7(2) . . ?
C37 C38 C39 120.0(2) . . ?
C38 C39 C34 121.9(2) . . ?
C45 C40 C41 118.8(2) . . ?
C45 C40 C33 120.82(19) . . ?
C41 C40 C33 120.21(19) . . ?
C42 C41 C40 120.2(2) . . ?
C43 C42 C41 120.4(2) . . ?
C44 C43 C42 120.0(2) . . ?
C43 C44 C45 119.7(2) . . ?
C40 C45 C44 120.9(2) . . ?
C51 C46 C47 120.67(19) . . ?
C51 C46 N2 120.13(18) . . ?
C47 C46 N2 118.95(18) . . ?
C48 C47 C46 118.61(19) . . ?
C48 C47 C52 121.77(18) . . ?
C46 C47 C52 119.57(18) . . ?
C47 C48 C49 121.9(2) . . ?
C50 C49 C48 118.02(19) . . ?
C50 C49 C65 120.9(2) . . ?
C48 C49 C65 121.1(2) . . ?
C49 C50 C51 122.3(2) . . ?
C50 C51 C46 118.28(19) . . ?
C50 C51 C66 121.01(19) . . ?
C46 C51 C66 120.68(19) . . ?
C53 C52 C47 115.13(17) . . ?
C53 C52 C59 112.06(17) . . ?
C47 C52 C59 111.53(17) . . ?
C54 C53 C58 117.9(2) . . ?
C54 C53 C52 119.1(2) . . ?
C58 C53 C52 122.9(2) . . ?
C53 C54 C55 121.0(2) . . ?
C56 C55 C54 119.7(2) . . ?
C55 C56 C57 120.4(2) . . ?
C56 C57 C58 120.2(2) . . ?
C57 C58 C53 120.8(2) . . ?
C60 C59 C64 118.0(2) . . ?
C60 C59 C52 119.5(2) . . ?
C64 C59 C52 122.5(2) . . ?
C59 C60 C61 121.4(2) . . ?
C62 C61 C60 120.1(2) . . ?
C63 C62 C61 119.3(2) . . ?
C62 C63 C64 120.8(2) . . ?
C63 C64 C59 120.4(2) . . ?
C73 C66 C67 112.45(18) . . ?
C73 C66 C51 111.43(18) . . ?
C67 C66 C51 113.13(18) . . ?
C72 C67 C68 117.9(2) . . ?
C72 C67 C66 123.2(2) . . ?
C68 C67 C66 118.9(2) . . ?
C69 C68 C67 121.0(3) . . ?
C68 C69 C70 120.1(3) . . ?
C71 C70 C69 119.7(2) . . ?
C70 C71 C72 119.7(2) . . ?
C71 C72 C67 121.4(2) . . ?
C78 C73 C74 118.2(2) . . ?
C78 C73 C66 122.6(2) . . ?
C74 C73 C66 119.2(2) . . ?
C73 C74 C75 120.7(2) . . ?
C76 C75 C74 120.3(2) . . ?
C77 C76 C75 119.6(2) . . ?
C76 C77 C78 120.0(3) . . ?
C73 C78 C77 121.2(2) . . ?
N4 C79 N3 112.6(2) . . ?
N4 C79 Al1 59.37(12) . . ?
N3 C79 Al1 54.07(11) . . ?
N3 C80 C85 112.75(19) . . ?
N3 C80 C81 113.51(18) . . ?
C85 C80 C81 109.68(18) . . ?
C80 C81 C82 110.53(19) . . ?
C83 C82 C81 111.1(2) . . ?
C82 C83 C84 111.6(2) . . ?
C85 C84 C83 111.2(2) . . ?
C80 C85 C84 111.4(2) . . ?
N4 C86 C87 113.8(2) . . ?
N4 C86 C91 112.83(19) . . ?
C87 C86 C91 109.71(19) . . ?
C86 C87 C88 110.6(2) . . ?
C89 C88 C87 111.9(2) . . ?
C88 C89 C90 111.9(2) . . ?
C89 C90 C91 111.5(2) . . ?
C90 C91 C86 110.6(2) . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.043


