# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_RAlI2
_database_code_depnum_ccdc_archive 'CCDC 2108296'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 Al I2 N'
_chemical_formula_sum            'C48 H64 Al I2 N'
_chemical_formula_weight         935.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 '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                   12.7908(5)
_cell_length_b                   13.0762(7)
_cell_length_c                   27.4839(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.379(4)
_cell_angle_gamma                90
_cell_volume                     4535.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30504
_cell_measurement_theta_min      5.67
_cell_measurement_theta_max      64.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.568
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.0636
_exptl_absorpt_correction_T_max  0.1476
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 811 frames, detector distance = 60 mm
;
_diffrn_reflns_number            29337
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         5.678
_diffrn_reflns_theta_max         62.494
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10707
_reflns_number_gt                8503
_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       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_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)+(0.0482P)²+6.5512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10707
_refine_ls_number_parameters     619
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.082
_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 0.5002(3) 0.99736(14) 0.11509(7) 0.0310(3) Uani 0.656(3) 1 d D . P A 1
I1 I 0.49755(6) 0.87489(7) 0.04571(5) 0.0477(3) Uani 0.656(3) 1 d D . P A 1
I2 I 0.49403(8) 0.91311(10) 0.19495(5) 0.0521(3) Uani 0.656(3) 1 d D . P A 1
Al1B Al 0.5639(7) 1.0096(5) 0.1562(3) 0.0310(3) Uani 0.1009(8) 1 d D U P A 4
I1B I 0.5355(3) 1.0379(3) 0.24242(12) 0.0852(15) Uani 0.1009(8) 1 d D U P A 4
I2B I 0.5042(3) 0.8421(2) 0.1242(2) 0.1017(17) Uani 0.1009(8) 1 d D U P A 4
Al1C Al 0.501(3) 1.0063(8) 0.1266(4) 0.0310(3) Uani 0.086(2) 1 d D U P A 3
I1C I 0.5070(4) 0.8603(4) 0.0700(4) 0.0600(19) Uani 0.086(2) 1 d D U P A 3
I2C I 0.5001(5) 0.9538(7) 0.2116(3) 0.0576(18) Uani 0.086(2) 1 d D U P A 3
Al1D Al 0.5351(6) 0.9958(5) 0.1080(2) 0.0310(3) Uani 0.1567(19) 1 d D U P A 6
I1D I 0.49449(16) 0.9257(4) 0.02339(13) 0.0610(10) Uani 0.1567(19) 1 d D U P A
6
I2D I 0.5057(3) 0.8899(3) 0.17515(19) 0.0640(12) Uani 0.1567(19) 1 d D U P A 6
N1 N 0.56679(17) 1.12204(17) 0.11056(9) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.6704(2) 1.1513(2) 0.10391(9) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.7646(2) 1.0952(2) 0.11290(9) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.8573(2) 1.1460(2) 0.10613(10) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.921879 1.108719 0.111788 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8609(2) 1.2483(2) 0.09154(10) 0.0214(5) Uani 1 1 d . . . . .
C5 C 0.7661(2) 1.3025(2) 0.08370(10) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.765573 1.372302 0.074092 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6719(2) 1.25455(19) 0.08991(9) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.56603(19) 1.29403(19) 0.08854(9) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.5219(2) 1.39100(19) 0.08143(10) 0.0205(5) Uani 1 1 d . . . . .
H8 H 0.562998 1.446049 0.072211 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4168(2) 1.4077(2) 0.08784(10) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.35947(19) 1.3248(2) 0.10173(10) 0.0217(5) Uani 1 1 d . . . . .
H10 H 0.288533 1.335759 0.106669 0.026 Uiso 1 1 calc R U . . .
C11 C 0.40160(19) 1.2267(2) 0.10865(10) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.5059(2) 1.2114(2) 0.10160(10) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.77226(19) 0.9878(2) 0.13157(10) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.7775(2) 0.9061(2) 0.09973(10) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.768695 0.917996 0.065196 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7957(2) 0.8066(2) 0.11787(11) 0.0275(6) Uani 1 1 d . . . . .
C16 C 0.8073(2) 0.7931(2) 0.16836(11) 0.0303(6) Uani 1 1 d . . . . .
H16 H 0.819448 0.725916 0.181145 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8023(2) 0.8727(2) 0.20139(10) 0.0281(6) Uani 1 1 d . . . . .
C18 C 0.7835(2) 0.9700(2) 0.18228(10) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.778239 1.025674 0.203971 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8047(3) 0.7139(2) 0.08476(12) 0.0342(7) Uani 0.963(5) 1 d D U P B 1
C20 C 0.7877(4) 0.7419(5) 0.03019(17) 0.0420(10) Uani 0.963(5) 1 d D U P B 1
H20A H 0.792043 0.680068 0.010488 0.063 Uiso 0.963(5) 1 calc R U P B 1
H20B H 0.842390 0.790512 0.024047 0.063 Uiso 0.963(5) 1 calc R U P B 1
H20C H 0.717622 0.773200 0.020950 0.063 Uiso 0.963(5) 1 calc R U P B 1
C21 C 0.7210(5) 0.6346(4) 0.0925(3) 0.0490(12) Uani 0.963(5) 1 d D U P B 1
H21A H 0.650547 0.665883 0.085678 0.073 Uiso 0.963(5) 1 calc R U P B 1
H21B H 0.734711 0.610323 0.126677 0.073 Uiso 0.963(5) 1 calc R U P B 1
H21C H 0.724270 0.576811 0.070088 0.073 Uiso 0.963(5) 1 calc R U P B 1
C22 C 0.9151(3) 0.6659(3) 0.09857(16) 0.0498(10) Uani 0.963(5) 1 d D U P B 1
H22A H 0.922511 0.609185 0.076055 0.075 Uiso 0.963(5) 1 calc R U P B 1
H22B H 0.923802 0.640140 0.132485 0.075 Uiso 0.963(5) 1 calc R U P B 1
H22C H 0.969365 0.717570 0.095995 0.075 Uiso 0.963(5) 1 calc R U P B 1
C19B C 0.727(5) 0.728(5) 0.070(2) 0.0342(7) Uani 0.037(5) 1 d D U P B 2
C20B C 0.810(6) 0.735(15) 0.037(5) 0.040(4) Uani 0.037(5) 1 d D U P B 2
H20D H 0.880941 0.723889 0.055821 0.059 Uiso 0.037(5) 1 calc R U P B 2
H20E H 0.796098 0.681694 0.011048 0.059 Uiso 0.037(5) 1 calc R U P B 2
H20F H 0.807176 0.802119 0.020936 0.059 Uiso 0.037(5) 1 calc R U P B 2
C21B C 0.619(5) 0.745(6) 0.039(3) 0.038(5) Uani 0.037(5) 1 d D U P B 2
H21D H 0.563578 0.741735 0.059903 0.057 Uiso 0.037(5) 1 calc R U P B 2
H21E H 0.616732 0.812852 0.023315 0.057 Uiso 0.037(5) 1 calc R U P B 2
H21F H 0.605655 0.692427 0.013427 0.057 Uiso 0.037(5) 1 calc R U P B 2
C22B C 0.730(11) 0.621(9) 0.093(7) 0.039(5) Uani 0.037(5) 1 d D U P B 2
H22D H 0.677368 0.615994 0.114971 0.059 Uiso 0.037(5) 1 calc R U P B 2
H22E H 0.714835 0.569990 0.066670 0.059 Uiso 0.037(5) 1 calc R U P B 2
H22F H 0.800985 0.607818 0.111957 0.059 Uiso 0.037(5) 1 calc R U P B 2
C23 C 0.8222(3) 0.8511(3) 0.25734(11) 0.0382(7) Uani 1 1 d . . . . .
C24 C 0.7502(4) 0.7642(3) 0.26935(14) 0.0562(11) Uani 1 1 d . . . . .
H24A H 0.676066 0.782250 0.257627 0.084 Uiso 1 1 calc R U . . .
H24B H 0.760881 0.753303 0.305098 0.084 Uiso 1 1 calc R U . . .
H24C H 0.767767 0.701294 0.253006 0.084 Uiso 1 1 calc R U . . .
C25 C 0.9380(4) 0.8219(5) 0.27251(16) 0.0703(14) Uani 1 1 d . . . . .
H25A H 0.953009 0.759761 0.254981 0.105 Uiso 1 1 calc R U . . .
H25B H 0.952534 0.809535 0.308139 0.105 Uiso 1 1 calc R U . . .
H25C H 0.983059 0.877765 0.264191 0.105 Uiso 1 1 calc R U . . .
C26 C 0.7992(4) 0.9438(3) 0.28737(13) 0.0561(11) Uani 1 1 d . . . . .
H26A H 0.846718 0.999925 0.281895 0.084 Uiso 1 1 calc R U . . .
H26B H 0.810475 0.926005 0.322466 0.084 Uiso 1 1 calc R U . . .
H26C H 0.725462 0.965296 0.277066 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9651(2) 1.3032(2) 0.08696(11) 0.0267(6) Uani 1 1 d . . . . .
C28 C 1.0550(2) 1.2277(3) 0.08368(14) 0.0405(8) Uani 1 1 d . . . . .
H28A H 1.032914 1.179484 0.056639 0.061 Uiso 1 1 calc R U . . .
H28B H 1.071769 1.189946 0.114789 0.061 Uiso 1 1 calc R U . . .
H28C H 1.117857 1.265146 0.077509 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9954(3) 1.3714(3) 0.13236(14) 0.0436(8) Uani 1 1 d . . . . .
H29A H 1.061975 1.406897 0.130177 0.065 Uiso 1 1 calc R U . . .
H29B H 1.004410 1.329188 0.162210 0.065 Uiso 1 1 calc R U . . .
H29C H 0.939273 1.421822 0.133743 0.065 Uiso 1 1 calc R U . . .
C30 C 0.9525(2) 1.3696(3) 0.04038(13) 0.0369(7) Uani 1 1 d . . . . .
H30A H 0.931457 1.326510 0.011258 0.055 Uiso 1 1 calc R U . . .
H30B H 1.020014 1.403212 0.038107 0.055 Uiso 1 1 calc R U . . .
H30C H 0.897953 1.421590 0.041996 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3703(2) 1.5158(2) 0.08203(10) 0.0235(5) Uani 1 1 d . . . . .
C32 C 0.3858(2) 1.5611(2) 0.03247(11) 0.0304(6) Uani 1 1 d . . . . .
H32A H 0.350391 1.517709 0.005703 0.046 Uiso 1 1 calc R U . . .
H32B H 0.461674 1.564760 0.030827 0.046 Uiso 1 1 calc R U . . .
H32C H 0.355287 1.630018 0.029101 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4274(2) 1.5828(2) 0.12372(11) 0.0309(6) Uani 1 1 d . . . . .
H33A H 0.503400 1.584204 0.122124 0.046 Uiso 1 1 calc R U . . .
H33B H 0.416523 1.554632 0.155550 0.046 Uiso 1 1 calc R U . . .
H33C H 0.398951 1.652463 0.120174 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2513(2) 1.5166(2) 0.08407(14) 0.0358(7) Uani 1 1 d . . . . .
H34A H 0.224315 1.586645 0.079597 0.054 Uiso 1 1 calc R U . . .
H34B H 0.239295 1.490580 0.116147 0.054 Uiso 1 1 calc R U . . .
H34C H 0.214259 1.472949 0.057786 0.054 Uiso 1 1 calc R U . . .
C35 C 0.33854(19) 1.14217(19) 0.12505(10) 0.0208(5) Uani 1 1 d . . . . .
C36 C 0.3108(3) 1.1452(2) 0.17185(11) 0.0305(6) Uani 1 1 d . . . . .
H36 H 0.337088 1.198788 0.193840 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2449(3) 1.0708(2) 0.18701(11) 0.0343(7) Uani 1 1 d . . . . .
C38 C 0.2056(2) 0.9955(2) 0.15316(11) 0.0293(6) Uani 1 1 d . . . . .
H38 H 0.160023 0.944849 0.162997 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2294(2) 0.9906(2) 0.10610(10) 0.0226(5) Uani 1 1 d . . . . .
C40 C 0.3008(2) 1.0630(2) 0.09282(10) 0.0221(5) Uani 1 1 d . . . . .
H40 H 0.323486 1.058143 0.061670 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2024(6) 1.0729(5) 0.2366(3) 0.0453(12) Uani 0.750(11) 1 d D U P C 1
C42 C 0.2574(9) 1.1553(5) 0.2700(2) 0.070(2) Uani 0.750(11) 1 d D U P C 1
H42A H 0.334210 1.145101 0.274179 0.106 Uiso 0.750(11) 1 calc R U P C 1
H42B H 0.234070 1.151561 0.302176 0.106 Uiso 0.750(11) 1 calc R U P C 1
H42C H 0.239419 1.222534 0.255208 0.106 Uiso 0.750(11) 1 calc R U P C 1
C43 C 0.0835(6) 1.0958(6) 0.2280(2) 0.0597(18) Uani 0.750(11) 1 d D U P C 1
H43A H 0.070880 1.163512 0.212902 0.090 Uiso 0.750(11) 1 calc R U P C 1
H43B H 0.057500 1.094617 0.259619 0.090 Uiso 0.750(11) 1 calc R U P C 1
H43C H 0.046076 1.043954 0.206008 0.090 Uiso 0.750(11) 1 calc R U P C 1
C44 C 0.2233(9) 0.9686(5) 0.2618(7) 0.0495(19) Uani 0.750(11) 1 d D U P C 1
H44A H 0.183525 0.915659 0.241423 0.074 Uiso 0.750(11) 1 calc R U P C 1
H44B H 0.200497 0.970473 0.294184 0.074 Uiso 0.750(11) 1 calc R U P C 1
H44C H 0.299192 0.953169 0.266046 0.074 Uiso 0.750(11) 1 calc R U P C 1
C41B C 0.2366(15) 1.0738(15) 0.2415(8) 0.0453(12) Uani 0.250(11) 1 d D U P C 2
C42B C 0.3264(18) 1.1215(16) 0.2769(6) 0.061(3) Uani 0.250(11) 1 d D U P C 2
H42D H 0.392663 1.085660 0.274508 0.092 Uiso 0.250(11) 1 calc R U P C 2
H42E H 0.311401 1.115806 0.310683 0.092 Uiso 0.250(11) 1 calc R U P C 2
H42F H 0.333251 1.193741 0.268581 0.092 Uiso 0.250(11) 1 calc R U P C 2
C43B C 0.1384(18) 1.1398(16) 0.2416(7) 0.063(3) Uani 0.250(11) 1 d D U P C 2
H43D H 0.080526 1.114136 0.216826 0.094 Uiso 0.250(11) 1 calc R U P C 2
H43E H 0.154420 1.210688 0.233789 0.094 Uiso 0.250(11) 1 calc R U P C 2
H43F H 0.117178 1.137167 0.274261 0.094 Uiso 0.250(11) 1 calc R U P C 2
C44B C 0.217(3) 0.9650(14) 0.259(2) 0.050(4) Uani 0.250(11) 1 d D U P C 2
H44D H 0.167628 0.929739 0.232905 0.075 Uiso 0.250(11) 1 calc R U P C 2
H44E H 0.185598 0.968136 0.288937 0.075 Uiso 0.250(11) 1 calc R U P C 2
H44F H 0.283817 0.927550 0.265022 0.075 Uiso 0.250(11) 1 calc R U P C 2
C45 C 0.1725(2) 0.9123(2) 0.07007(11) 0.0278(6) Uani 1 1 d . . . . .
C46 C 0.0523(3) 0.9220(3) 0.06882(16) 0.0452(9) Uani 1 1 d . . . . .
H46A H 0.028768 0.990077 0.056743 0.068 Uiso 1 1 calc R U . . .
H46B H 0.035963 0.912310 0.102128 0.068 Uiso 1 1 calc R U . . .
H46C H 0.015592 0.869820 0.046784 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2068(3) 0.8048(2) 0.08699(14) 0.0419(8) Uani 1 1 d . . . . .
H47A H 0.172579 0.754940 0.062904 0.063 Uiso 1 1 calc R U . . .
H47B H 0.185958 0.791409 0.119161 0.063 Uiso 1 1 calc R U . . .
H47C H 0.283920 0.798871 0.089786 0.063 Uiso 1 1 calc R U . . .
C48 C 0.1906(3) 0.9305(3) 0.01746(13) 0.0481(9) Uani 1 1 d . . . . .
H48A H 0.148074 0.881990 -0.004652 0.072 Uiso 1 1 calc R U . . .
H48B H 0.265817 0.920746 0.015571 0.072 Uiso 1 1 calc R U . . .
H48C H 0.169666 1.000526 0.007550 0.072 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 N1 1.853(3) . ?
Al1 I2 2.4684(19) . ?
Al1 I1 2.4862(18) . ?
Al1B N1 1.938(8) . ?
Al1B I2B 2.437(6) . ?
Al1B I1B 2.482(7) . ?
Al1C N1 1.820(19) . ?
Al1C I2C 2.435(8) . ?
Al1C I1C 2.473(8) . ?
Al1D N1 1.698(7) . ?
Al1D I2D 2.386(6) . ?
Al1D I1D 2.475(7) . ?
I1D I1D 2.347(11) 3_675 ?
N1 C12 1.404(3) . ?
N1 C1 1.420(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.404(4) . ?
C2 C3 1.397(4) . ?
C2 C13 1.492(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.390(3) . ?
C4 C27 1.537(4) . ?
C5 C6 1.393(3) . ?
C6 C7 1.444(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.401(3) . ?
C9 C10 1.397(3) . ?
C9 C31 1.532(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.393(3) . ?
C11 C35 1.481(3) . ?
C13 C14 1.390(4) . ?
C13 C18 1.397(4) . ?
C14 C15 1.400(4) . ?
C15 C16 1.383(4) . ?
C15 C19 1.531(4) . ?
C15 C19B 1.77(7) . ?
C16 C17 1.389(4) . ?
C17 C18 1.383(4) . ?
C17 C23 1.543(4) . ?
C19 C20 1.525(6) . ?
C19 C21 1.530(6) . ?
C19 C22 1.535(5) . ?
C19B C20B 1.524(11) . ?
C19B C21B 1.532(12) . ?
C19B C22B 1.534(12) . ?
C23 C25 1.521(5) . ?
C23 C26 1.523(5) . ?
C23 C24 1.532(5) . ?
C27 C28 1.530(4) . ?
C27 C29 1.532(4) . ?
C27 C30 1.534(4) . ?
C31 C32 1.528(4) . ?
C31 C33 1.530(4) . ?
C31 C34 1.532(4) . ?
C35 C36 1.389(4) . ?
C35 C40 1.397(4) . ?
C36 C37 1.395(4) . ?
C37 C38 1.391(4) . ?
C37 C41B 1.52(2) . ?
C37 C41 1.547(7) . ?
C38 C39 1.378(4) . ?
C39 C40 1.404(4) . ?
C39 C45 1.524(4) . ?
C41 C42 1.512(8) . ?
C41 C43 1.529(8) . ?
C41 C44 1.534(6) . ?
C41B C42B 1.515(11) . ?
C41B C43B 1.524(12) . ?
C41B C44B 1.534(10) . ?
C45 C48 1.520(5) . ?
C45 C47 1.523(4) . ?
C45 C46 1.537(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 I2 122.27(14) . . ?
N1 Al1 I1 117.64(12) . . ?
I2 Al1 I1 113.33(7) . . ?
N1 Al1B I2B 119.0(3) . . ?
N1 Al1B I1B 121.8(3) . . ?
I2B Al1B I1B 113.2(3) . . ?
N1 Al1C I2C 122.8(9) . . ?
N1 Al1C I1C 115.2(8) . . ?
I2C Al1C I1C 113.0(5) . . ?
N1 Al1D I2D 126.8(4) . . ?
N1 Al1D I1D 114.3(3) . . ?
I2D Al1D I1D 118.4(3) . . ?
I1D I1D Al1D 100.7(2) 3_675 . ?
C12 N1 C1 104.8(2) . . ?
C12 N1 Al1D 132.8(3) . . ?
C1 N1 Al1D 118.6(3) . . ?
C12 N1 Al1C 118.0(10) . . ?
C1 N1 Al1C 137.2(10) . . ?
C12 N1 Al1 119.7(2) . . ?
C1 N1 Al1 134.0(2) . . ?
C12 N1 Al1B 132.6(3) . . ?
C1 N1 Al1B 113.9(3) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 N1 129.2(2) . . ?
C6 C1 N1 110.4(2) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C13 118.9(2) . . ?
C1 C2 C13 124.1(2) . . ?
C2 C3 C4 124.1(2) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C27 119.7(2) . . ?
C3 C4 C27 122.6(2) . . ?
C4 C5 C6 120.1(2) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C7 131.5(2) . . ?
C1 C6 C7 107.2(2) . . ?
C8 C7 C12 120.7(2) . . ?
C8 C7 C6 133.5(2) . . ?
C12 C7 C6 105.6(2) . . ?
C7 C8 C9 120.1(2) . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 C31 122.2(2) . . ?
C8 C9 C31 119.7(2) . . ?
C11 C10 C9 123.0(2) . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 C35 120.7(2) . . ?
C12 C11 C35 121.1(2) . . ?
C11 C12 N1 127.7(2) . . ?
C11 C12 C7 120.1(2) . . ?
N1 C12 C7 111.9(2) . . ?
C14 C13 C18 119.5(2) . . ?
C14 C13 C2 120.9(2) . . ?
C18 C13 C2 119.4(2) . . ?
C13 C14 C15 120.9(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C19 119.3(3) . . ?
C14 C15 C19 123.3(3) . . ?
C16 C15 C19B 129(2) . . ?
C14 C15 C19B 104(2) . . ?
C15 C16 C17 123.5(3) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C23 122.5(3) . . ?
C16 C17 C23 119.8(3) . . ?
C17 C18 C13 121.0(3) . . ?
C20 C19 C21 108.0(4) . . ?
C20 C19 C15 112.5(3) . . ?
C21 C19 C15 109.4(4) . . ?
C20 C19 C22 108.7(3) . . ?
C21 C19 C22 108.9(4) . . ?
C15 C19 C22 109.4(3) . . ?
C20B C19B C21B 107.7(15) . . ?
C20B C19B C22B 108.8(16) . . ?
C21B C19B C22B 108.8(16) . . ?
C20B C19B C15 96(7) . . ?
C21B C19B C15 129(5) . . ?
C22B C19B C15 105(7) . . ?
C25 C23 C26 108.5(4) . . ?
C25 C23 C24 110.3(3) . . ?
C26 C23 C24 107.4(3) . . ?
C25 C23 C17 108.3(3) . . ?
C26 C23 C17 112.3(3) . . ?
C24 C23 C17 110.1(3) . . ?
C28 C27 C29 109.3(3) . . ?
C28 C27 C30 107.1(3) . . ?
C29 C27 C30 109.2(3) . . ?
C28 C27 C4 111.9(2) . . ?
C29 C27 C4 108.3(2) . . ?
C30 C27 C4 111.0(2) . . ?
C32 C31 C33 109.3(2) . . ?
C32 C31 C9 110.3(2) . . ?
C33 C31 C9 108.7(2) . . ?
C32 C31 C34 107.7(2) . . ?
C33 C31 C34 109.0(2) . . ?
C9 C31 C34 111.9(2) . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 C11 119.6(2) . . ?
C40 C35 C11 120.6(2) . . ?
C35 C36 C37 121.0(3) . . ?
C38 C37 C36 117.7(3) . . ?
C38 C37 C41B 127.0(8) . . ?
C36 C37 C41B 114.8(8) . . ?
C38 C37 C41 117.5(3) . . ?
C36 C37 C41 124.5(3) . . ?
C39 C38 C37 123.3(3) . . ?
C38 C39 C40 117.7(2) . . ?
C38 C39 C45 119.1(2) . . ?
C40 C39 C45 123.1(2) . . ?
C35 C40 C39 120.5(2) . . ?
C42 C41 C43 107.8(6) . . ?
C42 C41 C44 109.2(6) . . ?
C43 C41 C44 109.8(5) . . ?
C42 C41 C37 110.6(5) . . ?
C43 C41 C37 110.6(5) . . ?
C44 C41 C37 108.8(8) . . ?
C42B C41B C37 118.5(15) . . ?
C42B C41B C43B 107.7(12) . . ?
C37 C41B C43B 101.9(13) . . ?
C42B C41B C44B 109.3(12) . . ?
C37 C41B C44B 109(2) . . ?
C43B C41B C44B 110.3(13) . . ?
C48 C45 C47 110.7(3) . . ?
C48 C45 C39 112.5(2) . . ?
C47 C45 C39 109.8(2) . . ?
C48 C45 C46 105.8(3) . . ?
C47 C45 C46 108.7(3) . . ?
C39 C45 C46 109.2(2) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.787
_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_RAlI2_C6H6
_database_code_depnum_ccdc_archive 'CCDC 2108297'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 Al I2 N, C6 H6'
_chemical_formula_sum            'C54 H70 Al I2 N'
_chemical_formula_weight         1013.89

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'
I I -0.4742 1.8119 '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                   13.5538(7)
_cell_length_b                   14.0871(7)
_cell_length_c                   14.9705(9)
_cell_angle_alpha                89.785(4)
_cell_angle_beta                 87.830(5)
_cell_angle_gamma                63.479(4)
_cell_volume                     2555.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    20966
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      29.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.281
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 207 frames, detector distance = 100 mm
;
_diffrn_reflns_number            34062
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             34062
_reflns_number_gt                29494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.6889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34062
_refine_ls_number_parameters     644
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
I1 I 0.78909(2) 0.56107(2) 0.38668(2) 0.04732(10) Uani 1 1 d . . . . .
I2 I 0.67170(3) 0.89814(2) 0.39419(2) 0.04711(9) Uani 1 1 d . . . . .
Al1 Al 0.63749(9) 0.73935(9) 0.41550(8) 0.0326(2) Uani 1 1 d . . . . .
N1 N 0.4951(2) 0.7751(2) 0.38723(18) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.4358(3) 0.8137(3) 0.3095(2) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.4752(3) 0.7914(3) 0.2198(2) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.3975(3) 0.8339(3) 0.1542(2) 0.0304(7) Uani 1 1 d . . . . .
H3 H 0.422732 0.820422 0.093396 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2844(3) 0.8952(3) 0.1727(2) 0.0300(7) Uani 1 1 d . . . . .
C5 C 0.2477(3) 0.9153(3) 0.2621(2) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.171409 0.956691 0.276840 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3228(3) 0.8745(3) 0.3300(2) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.3095(3) 0.8754(3) 0.4267(2) 0.0246(6) Uani 1 1 d . . . . .
C8 C 0.2192(3) 0.9153(3) 0.4880(2) 0.0261(7) Uani 1 1 d . . . . .
H8 H 0.147011 0.957696 0.467909 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2354(3) 0.8927(3) 0.5788(2) 0.0270(6) Uani 1 1 d . . . . .
C10 C 0.3427(3) 0.8292(3) 0.6066(2) 0.0278(6) Uani 1 1 d . . . . .
H10 H 0.353383 0.812149 0.668047 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4339(3) 0.7903(3) 0.5473(2) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.4154(3) 0.8138(3) 0.4572(2) 0.0247(6) Uani 1 1 d . . . . .
C13 C 0.5904(3) 0.7156(3) 0.1924(2) 0.0294(7) Uani 1 1 d . . . . .
C14 C 0.6119(3) 0.6114(3) 0.1739(2) 0.0351(8) Uani 1 1 d . . . . .
H14 H 0.554969 0.590179 0.183541 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7158(4) 0.5375(3) 0.1413(3) 0.0383(9) Uani 1 1 d . . . . .
C16 C 0.7962(3) 0.5721(3) 0.1273(3) 0.0404(9) Uani 1 1 d . . . . .
H16 H 0.866949 0.522805 0.104248 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7782(3) 0.6756(3) 0.1454(2) 0.0357(8) Uani 1 1 d . . . . .
C18 C 0.6737(3) 0.7471(3) 0.1787(2) 0.0309(7) Uani 1 1 d . . . . .
H18 H 0.659139 0.818049 0.192259 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7428(6) 0.4237(5) 0.1169(5) 0.0529(15) Uani 0.844(12) 1 d D U P A 1
C20 C 0.6517(7) 0.3951(7) 0.1509(8) 0.078(3) Uani 0.844(12) 1 d D U P A 1
H20A H 0.583488 0.438419 0.120518 0.117 Uiso 0.844(12) 1 calc R U P A 1
H20B H 0.639229 0.408750 0.215473 0.117 Uiso 0.844(12) 1 calc R U P A 1
H20C H 0.674165 0.319849 0.138479 0.117 Uiso 0.844(12) 1 calc R U P A 1
C21 C 0.8512(6) 0.3461(5) 0.1564(6) 0.066(2) Uani 0.844(12) 1 d D U P A 1
H21A H 0.865371 0.273233 0.141908 0.098 Uiso 0.844(12) 1 calc R U P A 1
H21B H 0.846204 0.355936 0.221495 0.098 Uiso 0.844(12) 1 calc R U P A 1
H21C H 0.911651 0.359348 0.131255 0.098 Uiso 0.844(12) 1 calc R U P A 1
C22 C 0.7520(9) 0.4130(6) 0.0142(5) 0.080(3) Uani 0.844(12) 1 d D U P A 1
H22A H 0.680416 0.458530 -0.010522 0.120 Uiso 0.844(12) 1 calc R U P A 1
H22B H 0.774167 0.338987 -0.003124 0.120 Uiso 0.844(12) 1 calc R U P A 1
H22C H 0.807414 0.434551 -0.009047 0.120 Uiso 0.844(12) 1 calc R U P A 1
C19B C 0.712(2) 0.425(3) 0.119(2) 0.0529(15) Uani 0.156(12) 1 d D U P A 2
C20B C 0.665(3) 0.388(3) 0.198(3) 0.060(7) Uani 0.156(12) 1 d D U P A 2
H20D H 0.584084 0.429433 0.201220 0.090 Uiso 0.156(12) 1 calc R U P A 2
H20E H 0.694838 0.398785 0.253542 0.090 Uiso 0.156(12) 1 calc R U P A 2
H20F H 0.684198 0.312834 0.190196 0.090 Uiso 0.156(12) 1 calc R U P A 2
C21B C 0.833(3) 0.345(3) 0.103(3) 0.070(7) Uani 0.156(12) 1 d D U P A 2
H21D H 0.839267 0.272950 0.106874 0.105 Uiso 0.156(12) 1 calc R U P A 2
H21E H 0.877828 0.355388 0.147393 0.105 Uiso 0.156(12) 1 calc R U P A 2
H21F H 0.857807 0.355206 0.042740 0.105 Uiso 0.156(12) 1 calc R U P A 2
C22B C 0.647(4) 0.435(3) 0.035(2) 0.077(8) Uani 0.156(12) 1 d D U P A 2
H22D H 0.693138 0.433156 -0.017946 0.116 Uiso 0.156(12) 1 calc R U P A 2
H22E H 0.580086 0.502608 0.037327 0.116 Uiso 0.156(12) 1 calc R U P A 2
H22F H 0.627881 0.376270 0.031959 0.116 Uiso 0.156(12) 1 calc R U P A 2
C23 C 0.8719(12) 0.7040(13) 0.1225(9) 0.0456(15) Uani 0.65(5) 1 d D U P B 1
C24 C 0.9735(13) 0.6330(18) 0.1756(14) 0.070(4) Uani 0.65(5) 1 d D U P B 1
H24A H 0.999618 0.558772 0.156928 0.105 Uiso 0.65(5) 1 calc R U P B 1
H24B H 0.953184 0.640561 0.239644 0.105 Uiso 0.65(5) 1 calc R U P B 1
H24C H 1.032303 0.654422 0.164085 0.105 Uiso 0.65(5) 1 calc R U P B 1
C25 C 0.9019(16) 0.6855(14) 0.0214(9) 0.054(3) Uani 0.65(5) 1 d D U P B 1
H25A H 0.836765 0.728734 -0.012570 0.081 Uiso 0.65(5) 1 calc R U P B 1
H25B H 0.927091 0.610330 0.006432 0.081 Uiso 0.65(5) 1 calc R U P B 1
H25C H 0.960914 0.705611 0.006094 0.081 Uiso 0.65(5) 1 calc R U P B 1
C26 C 0.8426(19) 0.8203(16) 0.1435(15) 0.060(4) Uani 0.65(5) 1 d D U P B 1
H26A H 0.904773 0.834546 0.125167 0.090 Uiso 0.65(5) 1 calc R U P B 1
H26B H 0.826723 0.833893 0.207857 0.090 Uiso 0.65(5) 1 calc R U P B 1
H26C H 0.777391 0.866656 0.110872 0.090 Uiso 0.65(5) 1 calc R U P B 1
C23B C 0.869(2) 0.713(2) 0.1329(19) 0.0456(15) Uani 0.35(5) 1 d D U P B 2
C24B C 0.952(2) 0.667(3) 0.208(2) 0.067(5) Uani 0.35(5) 1 d D U P B 2
H24D H 0.981065 0.589597 0.208101 0.101 Uiso 0.35(5) 1 calc R U P B 2
H24E H 0.915145 0.696715 0.265492 0.101 Uiso 0.35(5) 1 calc R U P B 2
H24F H 1.013102 0.685531 0.196631 0.101 Uiso 0.35(5) 1 calc R U P B 2
C25B C 0.929(3) 0.675(3) 0.041(2) 0.058(5) Uani 0.35(5) 1 d D U P B 2
H25D H 0.874636 0.697007 -0.005676 0.087 Uiso 0.35(5) 1 calc R U P B 2
H25E H 0.971189 0.597945 0.040174 0.087 Uiso 0.35(5) 1 calc R U P B 2
H25F H 0.979152 0.707484 0.030152 0.087 Uiso 0.35(5) 1 calc R U P B 2
C26B C 0.818(3) 0.8345(19) 0.136(2) 0.050(5) Uani 0.35(5) 1 d D U P B 2
H26D H 0.875624 0.856986 0.122329 0.075 Uiso 0.35(5) 1 calc R U P B 2
H26E H 0.785678 0.860172 0.196214 0.075 Uiso 0.35(5) 1 calc R U P B 2
H26F H 0.760532 0.863932 0.092329 0.075 Uiso 0.35(5) 1 calc R U P B 2
C27 C 0.2004(3) 0.9381(3) 0.0983(2) 0.0363(8) Uani 1 1 d . . . . .
C28 C 0.2561(4) 0.9117(4) 0.0047(3) 0.0523(12) Uani 1 1 d . . . . .
H28A H 0.297143 0.834532 -0.002988 0.078 Uiso 1 1 calc R U . . .
H28B H 0.307003 0.943576 -0.002514 0.078 Uiso 1 1 calc R U . . .
H28C H 0.199757 0.940074 -0.040258 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1347(4) 1.0585(4) 0.1084(3) 0.0505(11) Uani 1 1 d . . . . .
H29A H 0.083460 1.085852 0.059630 0.076 Uiso 1 1 calc R U . . .
H29B H 0.185455 1.090822 0.106165 0.076 Uiso 1 1 calc R U . . .
H29C H 0.092948 1.075995 0.165823 0.076 Uiso 1 1 calc R U . . .
C30 C 0.1213(4) 0.8881(4) 0.1078(3) 0.0501(11) Uani 1 1 d . . . . .
H30A H 0.065731 0.916586 0.062257 0.075 Uiso 1 1 calc R U . . .
H30B H 0.084687 0.904679 0.167382 0.075 Uiso 1 1 calc R U . . .
H30C H 0.162646 0.811003 0.099946 0.075 Uiso 1 1 calc R U . . .
C31 C 0.1363(3) 0.9319(3) 0.6458(2) 0.0317(7) Uani 1 1 d . . . . .
C32 C 0.0573(3) 1.0481(3) 0.6303(3) 0.0386(8) Uani 1 1 d . . . . .
H32A H 0.096054 1.091785 0.637935 0.058 Uiso 1 1 calc R U . . .
H32B H -0.005476 1.071146 0.673412 0.058 Uiso 1 1 calc R U . . .
H32C H 0.030688 1.056069 0.569414 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1714(4) 0.9219(4) 0.7430(3) 0.0466(10) Uani 1 1 d . . . . .
H33A H 0.216366 0.846952 0.756513 0.070 Uiso 1 1 calc R U . . .
H33B H 0.105645 0.951270 0.783228 0.070 Uiso 1 1 calc R U . . .
H33C H 0.214676 0.961156 0.751332 0.070 Uiso 1 1 calc R U . . .
C34 C 0.0755(4) 0.8631(4) 0.6334(3) 0.0436(9) Uani 1 1 d . . . . .
H34A H 0.046677 0.873152 0.573222 0.065 Uiso 1 1 calc R U . . .
H34B H 0.014254 0.884239 0.677888 0.065 Uiso 1 1 calc R U . . .
H34C H 0.126937 0.788247 0.641161 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5473(3) 0.7186(3) 0.5747(2) 0.0265(6) Uani 1 1 d . . . . .
C36 C 0.6252(3) 0.7570(3) 0.5876(2) 0.0294(7) Uani 1 1 d . . . . .
H36 H 0.607985 0.828218 0.572885 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7291(3) 0.6908(3) 0.6222(3) 0.0315(7) Uani 1 1 d . . . . .
C38 C 0.7528(3) 0.5854(3) 0.6352(3) 0.0342(8) Uani 1 1 d . . . . .
H38 H 0.823348 0.539001 0.656050 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6793(3) 0.5436(3) 0.6194(3) 0.0338(8) Uani 1 1 d . . . . .
C40 C 0.5763(3) 0.6123(3) 0.5894(2) 0.0311(7) Uani 1 1 d . . . . .
H40 H 0.524332 0.585851 0.578758 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8119(4) 0.7308(3) 0.6480(3) 0.0425(9) Uani 1 1 d . . . . .
C42 C 0.7617(4) 0.8514(4) 0.6495(3) 0.0490(11) Uani 1 1 d . . . . .
H42A H 0.738861 0.878113 0.589446 0.073 Uiso 1 1 calc R U . . .
H42B H 0.816671 0.873633 0.668766 0.073 Uiso 1 1 calc R U . . .
H42C H 0.697405 0.880173 0.691269 0.073 Uiso 1 1 calc R U . . .
C43 C 0.8520(6) 0.6929(5) 0.7420(4) 0.0715(19) Uani 1 1 d . . . . .
H43A H 0.892451 0.615292 0.741594 0.107 Uiso 1 1 calc R U . . .
H43B H 0.788353 0.715932 0.784275 0.107 Uiso 1 1 calc R U . . .
H43C H 0.900740 0.723274 0.760057 0.107 Uiso 1 1 calc R U . . .
C44 C 0.9093(4) 0.6880(4) 0.5790(4) 0.0651(14) Uani 1 1 d . . . . .
H44A H 0.882629 0.714524 0.519675 0.098 Uiso 1 1 calc R U . . .
H44B H 0.943547 0.610303 0.577963 0.098 Uiso 1 1 calc R U . . .
H44C H 0.963942 0.712050 0.595402 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7120(14) 0.4250(17) 0.6268(10) 0.0495(16) Uani 0.449(13) 1 d D U P C 1
C46 C 0.6480(18) 0.4127(12) 0.7072(13) 0.092(5) Uani 0.449(13) 1 d D U P C 1
H46A H 0.568735 0.453015 0.698194 0.137 Uiso 0.449(13) 1 calc R U P C 1
H46B H 0.667182 0.439701 0.760703 0.137 Uiso 0.449(13) 1 calc R U P C 1
H46C H 0.666635 0.337579 0.714711 0.137 Uiso 0.449(13) 1 calc R U P C 1
C47 C 0.8356(14) 0.3570(17) 0.6395(16) 0.080(5) Uani 0.449(13) 1 d D U P C 1
H47A H 0.851234 0.282189 0.643426 0.121 Uiso 0.449(13) 1 calc R U P C 1
H47B H 0.856743 0.379125 0.694627 0.121 Uiso 0.449(13) 1 calc R U P C 1
H47C H 0.877860 0.366256 0.588485 0.121 Uiso 0.449(13) 1 calc R U P C 1
C48 C 0.6823(16) 0.3813(10) 0.5432(11) 0.077(4) Uani 0.449(13) 1 d D U P C 1
H48A H 0.606571 0.428946 0.527566 0.116 Uiso 0.449(13) 1 calc R U P C 1
H48B H 0.688221 0.310622 0.555548 0.116 Uiso 0.449(13) 1 calc R U P C 1
H48C H 0.733235 0.376513 0.493202 0.116 Uiso 0.449(13) 1 calc R U P C 1
C45B C 0.7082(11) 0.4283(14) 0.6455(8) 0.0495(16) Uani 0.551(13) 1 d D U P C 2
C46B C 0.7104(13) 0.4185(9) 0.7471(8) 0.075(3) Uani 0.551(13) 1 d D U P C 2
H46D H 0.729234 0.345041 0.763233 0.113 Uiso 0.551(13) 1 calc R U P C 2
H46E H 0.637645 0.465820 0.773588 0.113 Uiso 0.551(13) 1 calc R U P C 2
H46F H 0.765814 0.438166 0.769548 0.113 Uiso 0.551(13) 1 calc R U P C 2
C47B C 0.8214(13) 0.3561(13) 0.6023(10) 0.070(4) Uani 0.551(13) 1 d D U P C 2
H47D H 0.817447 0.360638 0.537127 0.105 Uiso 0.551(13) 1 calc R U P C 2
H47E H 0.843363 0.282667 0.620368 0.105 Uiso 0.551(13) 1 calc R U P C 2
H47F H 0.875899 0.378750 0.621865 0.105 Uiso 0.551(13) 1 calc R U P C 2
C48B C 0.6176(12) 0.3995(9) 0.6163(12) 0.089(4) Uani 0.551(13) 1 d D U P C 2
H48D H 0.618675 0.395958 0.550918 0.134 Uiso 0.551(13) 1 calc R U P C 2
H48E H 0.545473 0.453665 0.638697 0.134 Uiso 0.551(13) 1 calc R U P C 2
H48F H 0.630618 0.330387 0.640736 0.134 Uiso 0.551(13) 1 calc R U P C 2
C49 C 0.5159(6) 0.7698(6) 0.8162(4) 0.0723(17) Uani 1 1 d . . . . .
H49 H 0.489795 0.736631 0.774355 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4985(6) 0.8686(5) 0.8022(4) 0.0695(16) Uani 1 1 d . . . . .
H50 H 0.462227 0.905399 0.750707 0.083 Uiso 1 1 calc R U . . .
C51 C 0.5356(7) 0.9179(6) 0.8661(6) 0.097(2) Uani 1 1 d . . . . .
H51 H 0.525282 0.988776 0.858980 0.116 Uiso 1 1 calc R U . . .
C52 C 0.5892(6) 0.8570(8) 0.9416(5) 0.089(2) Uani 1 1 d . . . . .
H52 H 0.613947 0.887478 0.986819 0.106 Uiso 1 1 calc R U . . .
C53 C 0.6042(6) 0.7574(7) 0.9479(4) 0.0754(18) Uani 1 1 d . . . . .
H53 H 0.641326 0.716428 0.997495 0.090 Uiso 1 1 calc R U . . .
C54 C 0.5686(6) 0.7143(6) 0.8869(4) 0.0747(17) Uani 1 1 d . . . . .
H54 H 0.580463 0.642888 0.893165 0.090 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
I1 Al1 2.4593(11) . ?
I2 Al1 2.4961(11) . ?
Al1 N1 1.830(3) . ?
Al1 C36 2.584(4) . ?
N1 C12 1.398(4) . ?
N1 C1 1.404(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.394(5) . ?
C2 C13 1.487(5) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C27 1.543(5) . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.450(5) . ?
C7 C12 1.400(4) . ?
C7 C8 1.400(5) . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(5) . ?
C9 C31 1.535(5) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 C35 1.486(5) . ?
C13 C14 1.390(5) . ?
C13 C18 1.393(5) . ?
C14 C15 1.396(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 C19 1.519(8) . ?
C15 C19B 1.64(4) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C23 1.521(18) . ?
C17 C23B 1.54(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.527(10) . ?
C19 C20 1.529(10) . ?
C19 C22 1.539(10) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19B C20B 1.521(19) . ?
C19B C21B 1.525(19) . ?
C19B C22B 1.534(18) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C26 1.534(11) . ?
C23 C24 1.541(10) . ?
C23 C25 1.545(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C26B 1.536(14) . ?
C23B C25B 1.539(14) . ?
C23B C24B 1.543(14) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C30 1.526(6) . ?
C27 C29 1.528(6) . ?
C27 C28 1.531(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(5) . ?
C31 C33 1.534(6) . ?
C31 C34 1.542(6) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.387(5) . ?
C35 C36 1.404(5) . ?
C36 C37 1.414(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C41 1.525(5) . ?
C38 C39 1.391(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C45 1.53(2) . ?
C39 C45B 1.545(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.523(6) . ?
C41 C43 1.533(7) . ?
C41 C44 1.538(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.511(15) . ?
C45 C47 1.533(15) . ?
C45 C48 1.540(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45B C46B 1.526(13) . ?
C45B C47B 1.531(13) . ?
C45B C48B 1.533(13) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.321(9) . ?
C49 C54 1.339(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.416(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.428(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.329(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.317(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

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
N1 Al1 I1 122.54(10) . . ?
N1 Al1 I2 108.43(10) . . ?
I1 Al1 I2 119.55(5) . . ?
C12 N1 C1 104.7(3) . . ?
C12 N1 Al1 116.6(2) . . ?
C1 N1 Al1 133.3(2) . . ?
C6 C1 N1 111.2(3) . . ?
C6 C1 C2 120.4(3) . . ?
N1 C1 C2 128.1(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C13 118.8(3) . . ?
C1 C2 C13 123.8(3) . . ?
C2 C3 C4 123.9(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C27 119.7(3) . . ?
C3 C4 C27 122.4(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 132.8(3) . . ?
C1 C6 C7 106.4(3) . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 C6 105.4(3) . . ?
C8 C7 C6 134.9(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 C31 120.2(3) . . ?
C10 C9 C31 120.8(3) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C35 123.1(3) . . ?
C12 C11 C35 119.2(3) . . ?
C11 C12 N1 125.8(3) . . ?
C11 C12 C7 121.8(3) . . ?
N1 C12 C7 112.2(3) . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 C2 117.5(3) . . ?
C18 C13 C2 122.6(3) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 117.6(4) . . ?
C16 C15 C19 119.0(4) . . ?
C14 C15 C19 123.3(4) . . ?
C16 C15 C19B 132.9(11) . . ?
C14 C15 C19B 109.3(11) . . ?
C15 C16 C17 123.1(4) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C23 117.5(7) . . ?
C18 C17 C23 124.7(7) . . ?
C16 C17 C23B 123.0(10) . . ?
C18 C17 C23B 119.3(10) . . ?
C13 C18 C17 120.8(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C15 C19 C21 110.9(6) . . ?
C15 C19 C20 111.4(5) . . ?
C21 C19 C20 108.4(6) . . ?
C15 C19 C22 108.0(5) . . ?
C21 C19 C22 109.8(6) . . ?
C20 C19 C22 108.3(8) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20B C19B C21B 109(2) . . ?
C20B C19B C22B 111(2) . . ?
C21B C19B C22B 110(2) . . ?
C20B C19B C15 112(2) . . ?
C21B C19B C15 105(2) . . ?
C22B C19B C15 110(2) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C17 C23 C26 113.2(12) . . ?
C17 C23 C24 109.4(11) . . ?
C26 C23 C24 108.3(10) . . ?
C17 C23 C25 109.3(11) . . ?
C26 C23 C25 107.3(10) . . ?
C24 C23 C25 109.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26B C23B C25B 107.7(16) . . ?
C26B C23B C17 110(2) . . ?
C25B C23B C17 110(2) . . ?
C26B C23B C24B 109.3(16) . . ?
C25B C23B C24B 109.7(17) . . ?
C17 C23B C24B 109.6(19) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C30 C27 C29 109.0(4) . . ?
C30 C27 C28 108.5(4) . . ?
C29 C27 C28 108.8(4) . . ?
C30 C27 C4 108.5(3) . . ?
C29 C27 C4 109.7(3) . . ?
C28 C27 C4 112.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 107.8(3) . . ?
C32 C31 C9 111.0(3) . . ?
C33 C31 C9 112.2(3) . . ?
C32 C31 C34 109.5(3) . . ?
C33 C31 C34 108.1(3) . . ?
C9 C31 C34 108.1(3) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.3(3) . . ?
C40 C35 C11 119.6(3) . . ?
C36 C35 C11 121.1(3) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 116.8(3) . . ?
C38 C37 C41 119.9(3) . . ?
C36 C37 C41 123.3(3) . . ?
C37 C38 C39 123.8(3) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C40 C39 C38 117.6(3) . . ?
C40 C39 C45 120.0(6) . . ?
C38 C39 C45 122.3(6) . . ?
C40 C39 C45B 121.9(6) . . ?
C38 C39 C45B 120.1(5) . . ?
C35 C40 C39 121.5(3) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C37 112.2(3) . . ?
C42 C41 C43 107.4(4) . . ?
C37 C41 C43 109.8(4) . . ?
C42 C41 C44 108.4(4) . . ?
C37 C41 C44 108.6(4) . . ?
C43 C41 C44 110.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C39 106.6(12) . . ?
C46 C45 C47 108.9(15) . . ?
C39 C45 C47 113.4(13) . . ?
C46 C45 C48 109.1(14) . . ?
C39 C45 C48 111.8(12) . . ?
C47 C45 C48 107.0(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46B C45B C47B 110.6(11) . . ?
C46B C45B C48B 106.1(11) . . ?
C47B C45B C48B 112.6(13) . . ?
C46B C45B C39 109.8(10) . . ?
C47B C45B C39 107.8(11) . . ?
C48B C45B C39 109.9(9) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50 C49 C54 122.9(6) . . ?
C50 C49 H49 118.5 . . ?
C54 C49 H49 118.5 . . ?
C49 C50 C51 118.0(6) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
C50 C51 C52 117.4(7) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 H51 121.3 . . ?
C53 C52 C51 119.4(6) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 121.3(6) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Al1 N1 C12 123.0(2) . . . . ?
I2 Al1 N1 C12 -91.0(2) . . . . ?
I1 Al1 N1 C1 -87.5(3) . . . . ?
I2 Al1 N1 C1 58.5(3) . . . . ?
C12 N1 C1 C6 0.0(4) . . . . ?
Al1 N1 C1 C6 -152.0(3) . . . . ?
C12 N1 C1 C2 -174.7(3) . . . . ?
Al1 N1 C1 C2 33.3(5) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
N1 C1 C2 C3 175.4(3) . . . . ?
C6 C1 C2 C13 -171.1(3) . . . . ?
N1 C1 C2 C13 3.2(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C13 C2 C3 C4 171.8(4) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C2 C3 C4 C27 -178.2(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C27 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C7 -175.2(3) . . . . ?
N1 C1 C6 C5 -176.1(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
N1 C1 C6 C7 0.5(4) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C12 175.2(4) . . . . ?
C1 C6 C7 C12 -0.8(4) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C1 C6 C7 C8 -175.4(4) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
C6 C7 C8 C9 173.6(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C9 C31 -177.2(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C31 C9 C10 C11 178.5(3) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C9 C10 C11 C35 -176.8(3) . . . . ?
C10 C11 C12 N1 -174.7(3) . . . . ?
C35 C11 C12 N1 0.4(5) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C35 C11 C12 C7 176.0(3) . . . . ?
C1 N1 C12 C11 175.4(3) . . . . ?
Al1 N1 C12 C11 -27.0(4) . . . . ?
C1 N1 C12 C7 -0.6(4) . . . . ?
Al1 N1 C12 C7 157.0(2) . . . . ?
C8 C7 C12 C11 0.3(5) . . . . ?
C6 C7 C12 C11 -175.3(3) . . . . ?
C8 C7 C12 N1 176.5(3) . . . . ?
C6 C7 C12 N1 0.8(4) . . . . ?
C3 C2 C13 C14 -78.8(4) . . . . ?
C1 C2 C13 C14 93.2(4) . . . . ?
C3 C2 C13 C18 96.5(4) . . . . ?
C1 C2 C13 C18 -91.5(4) . . . . ?
C18 C13 C14 C15 -0.3(6) . . . . ?
C2 C13 C14 C15 175.1(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C19 -177.8(4) . . . . ?
C13 C14 C15 C19B -175.8(12) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C19 C15 C16 C17 178.2(4) . . . . ?
C19B C15 C16 C17 174.7(15) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C15 C16 C17 C23 -177.1(7) . . . . ?
C15 C16 C17 C23B 177.7(13) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C2 C13 C18 C17 -174.2(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C23 C17 C18 C13 175.8(7) . . . . ?
C23B C17 C18 C13 -178.8(12) . . . . ?
C16 C15 C19 C21 49.9(7) . . . . ?
C14 C15 C19 C21 -133.0(6) . . . . ?
C16 C15 C19 C20 170.7(7) . . . . ?
C14 C15 C19 C20 -12.2(9) . . . . ?
C16 C15 C19 C22 -70.5(7) . . . . ?
C14 C15 C19 C22 106.6(6) . . . . ?
C16 C15 C19B C20B 134(2) . . . . ?
C14 C15 C19B C20B -51(2) . . . . ?
C16 C15 C19B C21B 17(3) . . . . ?
C14 C15 C19B C21B -169.0(19) . . . . ?
C16 C15 C19B C22B -101(2) . . . . ?
C14 C15 C19B C22B 73(2) . . . . ?
C16 C17 C23 C26 179.0(10) . . . . ?
C18 C17 C23 C26 2.5(14) . . . . ?
C16 C17 C23 C24 -60.2(12) . . . . ?
C18 C17 C23 C24 123.4(11) . . . . ?
C16 C17 C23 C25 59.5(11) . . . . ?
C18 C17 C23 C25 -117.0(10) . . . . ?
C16 C17 C23B C26B 166.4(15) . . . . ?
C18 C17 C23B C26B -16(2) . . . . ?
C16 C17 C23B C25B 47.7(19) . . . . ?
C18 C17 C23B C25B -134.3(17) . . . . ?
C16 C17 C23B C24B -73.1(19) . . . . ?
C18 C17 C23B C24B 105.0(19) . . . . ?
C5 C4 C27 C30 -62.0(4) . . . . ?
C3 C4 C27 C30 116.4(4) . . . . ?
C5 C4 C27 C29 56.9(5) . . . . ?
C3 C4 C27 C29 -124.6(4) . . . . ?
C5 C4 C27 C28 178.0(4) . . . . ?
C3 C4 C27 C28 -3.6(5) . . . . ?
C8 C9 C31 C32 -46.1(4) . . . . ?
C10 C9 C31 C32 137.2(4) . . . . ?
C8 C9 C31 C33 -166.9(3) . . . . ?
C10 C9 C31 C33 16.5(5) . . . . ?
C8 C9 C31 C34 74.0(4) . . . . ?
C10 C9 C31 C34 -102.7(4) . . . . ?
C10 C11 C35 C40 76.4(5) . . . . ?
C12 C11 C35 C40 -98.4(4) . . . . ?
C10 C11 C35 C36 -102.4(4) . . . . ?
C12 C11 C35 C36 82.8(4) . . . . ?
C40 C35 C36 C37 -5.2(5) . . . . ?
C11 C35 C36 C37 173.6(3) . . . . ?
C35 C36 C37 C38 5.3(6) . . . . ?
C35 C36 C37 C41 -172.6(4) . . . . ?
C36 C37 C38 C39 -2.6(6) . . . . ?
C41 C37 C38 C39 175.5(4) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C37 C38 C39 C45 174.7(7) . . . . ?
C37 C38 C39 C45B -173.2(6) . . . . ?
C36 C35 C40 C39 2.1(6) . . . . ?
C11 C35 C40 C39 -176.7(3) . . . . ?
C38 C39 C40 C35 0.7(6) . . . . ?
C45 C39 C40 C35 -174.5(7) . . . . ?
C45B C39 C40 C35 173.4(6) . . . . ?
C38 C37 C41 C42 -166.7(4) . . . . ?
C36 C37 C41 C42 11.2(6) . . . . ?
C38 C37 C41 C43 -47.4(6) . . . . ?
C36 C37 C41 C43 130.5(5) . . . . ?
C38 C37 C41 C44 73.5(5) . . . . ?
C36 C37 C41 C44 -108.6(5) . . . . ?
C40 C39 C45 C46 -73.6(13) . . . . ?
C38 C39 C45 C46 111.5(12) . . . . ?
C40 C39 C45 C47 166.6(11) . . . . ?
C38 C39 C45 C47 -8.4(16) . . . . ?
C40 C39 C45 C48 45.6(14) . . . . ?
C38 C39 C45 C48 -129.4(11) . . . . ?
C40 C39 C45B C46B -105.6(9) . . . . ?
C38 C39 C45B C46B 67.0(11) . . . . ?
C40 C39 C45B C47B 133.9(9) . . . . ?
C38 C39 C45B C47B -53.6(11) . . . . ?
C40 C39 C45B C48B 10.8(13) . . . . ?
C38 C39 C45B C48B -176.7(9) . . . . ?
C54 C49 C50 C51 -1.4(12) . . . . ?
C49 C50 C51 C52 -0.1(11) . . . . ?
C50 C51 C52 C53 1.5(11) . . . . ?
C51 C52 C53 C54 -1.4(12) . . . . ?
C52 C53 C54 C49 0.0(12) . . . . ?
C50 C49 C54 C53 1.5(12) . . . . ?

_refine_diff_density_max         1.761
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.093


####################################################################### 
# 
# 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_(RAlI2)2(BDIMg)2
_database_code_depnum_ccdc_archive 'CCDC 2108298'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C142 H186 Al2 I4 Mg2 N6, 4 (C7 H8)'
_chemical_formula_sum            'C170 H218 Al2 I4 Mg2 N6'
_chemical_formula_weight         2955.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 '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                   30.510(3)
_cell_length_b                   16.0909(13)
_cell_length_c                   32.981(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.157(9)
_cell_angle_gamma                90
_cell_volume                     16065(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    44309
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      61.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             6168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.444
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.2460
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1311 frames, detector distance = 80 mm
;
_diffrn_reflns_number            95988
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         57.500
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             32730
_reflns_number_gt                17863
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_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)+(0.1086P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32730
_refine_ls_number_parameters     1586
_refine_ls_number_restraints     630
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1897
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.917
_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
I1 I 0.16116(2) 0.49670(2) 0.46121(2) 0.04593(12) Uani 1 1 d . . . . .
I2 I 0.20573(2) 0.72288(3) 0.43330(2) 0.04573(12) Uani 1 1 d . . . . .
I3 I 0.29991(2) 0.95050(3) 0.32829(2) 0.05458(13) Uani 1 1 d . . . . .
I4 I 0.42845(2) 0.97600(3) 0.37174(2) 0.05919(14) Uani 1 1 d . . . . .
Al1 Al 0.13467(5) 0.63144(10) 0.42764(5) 0.0314(4) Uani 1 1 d . . . . .
Al2 Al 0.37846(6) 0.95629(10) 0.30622(6) 0.0389(4) Uani 1 1 d . . . . .
Mg1 Mg 0.21694(7) 0.70349(12) 0.34698(6) 0.0424(5) Uani 1 1 d . . . . .
Mg2 Mg 0.29477(7) 0.76814(13) 0.31892(7) 0.0455(5) Uani 1 1 d . . . . .
N1 N 0.08810(14) 0.6805(3) 0.45097(13) 0.0287(10) Uani 1 1 d . . . . .
N2 N 0.19149(17) 0.5803(3) 0.34335(15) 0.0425(12) Uani 1 1 d . . . . .
N3 N 0.14989(16) 0.7437(3) 0.33442(14) 0.0362(11) Uani 1 1 d . . . . .
N4 N 0.31543(17) 0.7817(3) 0.25937(15) 0.0394(11) Uani 1 1 d . . . . .
N5 N 0.36255(16) 0.7454(3) 0.33980(15) 0.0398(12) Uani 1 1 d . . . . .
N6 N 0.38396(16) 1.0329(3) 0.26432(15) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.04749(17) 0.6939(3) 0.42654(16) 0.0287(12) Uani 1 1 d . . . . .
C2 C 0.02021(18) 0.6369(3) 0.40254(16) 0.0322(12) Uani 1 1 d . . . . .
C3 C -0.01705(18) 0.6717(3) 0.37900(17) 0.0320(12) Uani 1 1 d . . . . .
H3 H -0.035729 0.634988 0.362169 0.038 Uiso 1 1 calc R U . . .
C4 C -0.02877(18) 0.7560(3) 0.37841(16) 0.0324(12) Uani 1 1 d . . . . .
C5 C -0.00230(18) 0.8094(3) 0.40412(16) 0.0294(12) Uani 1 1 d . . . . .
H5 H -0.009305 0.866843 0.404979 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03416(18) 0.7784(3) 0.42834(15) 0.0292(12) Uani 1 1 d . . . . .
C7 C 0.06731(18) 0.8189(3) 0.45715(16) 0.0303(12) Uani 1 1 d . . . . .
C8 C 0.07077(18) 0.9020(3) 0.47030(16) 0.0300(12) Uani 1 1 d . . . . .
H8 H 0.049539 0.941863 0.459374 0.036 Uiso 1 1 calc R U . . .
C9 C 0.10511(18) 0.9252(3) 0.49909(17) 0.0329(12) Uani 1 1 d . . . . .
C10 C 0.13393(18) 0.8604(3) 0.51574(17) 0.0316(12) Uani 1 1 d . . . . .
H10 H 0.157269 0.874883 0.536334 0.038 Uiso 1 1 calc R U . . .
C11 C 0.13017(18) 0.7779(3) 0.50396(17) 0.0318(12) Uani 1 1 d . . . . .
C12 C 0.09668(18) 0.7578(3) 0.47185(16) 0.0309(12) Uani 1 1 d . . . . .
C13 C 0.02598(18) 0.5453(3) 0.39868(17) 0.0323(12) Uani 1 1 d . . . . .
C14 C 0.03542(17) 0.4916(3) 0.43228(18) 0.0338(13) Uani 1 1 d . . . . .
H14 H 0.043143 0.514776 0.458701 0.041 Uiso 1 1 calc R U . . .
C15 C 0.03384(18) 0.4078(3) 0.42809(17) 0.0325(12) Uani 1 1 d . . . . .
C16 C 0.02452(19) 0.3738(3) 0.38927(19) 0.0384(14) Uani 1 1 d . . . . .
H16 H 0.023689 0.315050 0.386456 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0164(2) 0.4221(4) 0.35473(18) 0.0390(14) Uani 1 1 d . . . . .
C18 C 0.01720(19) 0.5079(3) 0.36040(17) 0.0359(13) Uani 1 1 d . . . . .
H18 H 0.011466 0.542564 0.337038 0.043 Uiso 1 1 calc R U . . .
C19 C 0.04065(19) 0.3461(3) 0.46539(18) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.0503(2) 0.3927(4) 0.50546(19) 0.0453(15) Uani 1 1 d . . . . .
H20A H 0.078656 0.421738 0.506201 0.068 Uiso 1 1 calc R U . . .
H20B H 0.051850 0.353204 0.528233 0.068 Uiso 1 1 calc R U . . .
H20C H 0.026802 0.433121 0.507864 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0798(2) 0.2878(4) 0.4601(2) 0.0586(19) Uani 1 1 d . . . . .
H21A H 0.073667 0.257798 0.434125 0.088 Uiso 1 1 calc R U . . .
H21B H 0.083642 0.247900 0.482680 0.088 Uiso 1 1 calc R U . . .
H21C H 0.106767 0.320750 0.460034 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0014(2) 0.2944(4) 0.4668(2) 0.0595(19) Uani 1 1 d . . . . .
H22A H -0.025929 0.331175 0.471356 0.089 Uiso 1 1 calc R U . . .
H22B H 0.003454 0.253955 0.489156 0.089 Uiso 1 1 calc R U . . .
H22C H -0.008649 0.264900 0.440830 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0049(3) 0.3816(4) 0.3134(2) 0.0530(18) Uani 1 1 d . . . . .
C24 C 0.0394(3) 0.3147(5) 0.3056(2) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.030987 0.289272 0.278733 0.098 Uiso 1 1 calc R U . . .
H24B H 0.040425 0.271844 0.326800 0.098 Uiso 1 1 calc R U . . .
H24C H 0.068544 0.340572 0.306293 0.098 Uiso 1 1 calc R U . . .
C25 C -0.0399(3) 0.3376(5) 0.3133(2) 0.072(2) Uani 1 1 d . . . . .
H25A H -0.047066 0.307118 0.287584 0.109 Uiso 1 1 calc R U . . .
H25B H -0.062937 0.378951 0.315987 0.109 Uiso 1 1 calc R U . . .
H25C H -0.038255 0.298583 0.336261 0.109 Uiso 1 1 calc R U . . .
C26 C 0.0028(4) 0.4439(5) 0.2787(2) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.003960 0.414454 0.252848 0.143 Uiso 1 1 calc R U . . .
H26B H 0.027818 0.482256 0.283538 0.143 Uiso 1 1 calc R U . . .
H26C H -0.024918 0.475324 0.277268 0.143 Uiso 1 1 calc R U . . .
C27 C -0.06739(19) 0.7903(3) 0.34970(18) 0.0363(13) Uani 1 1 d . . . . .
C28 C -0.0897(2) 0.7233(4) 0.3211(2) 0.0592(19) Uani 1 1 d . . . . .
H28A H -0.116579 0.746200 0.305702 0.089 Uiso 1 1 calc R U . . .
H28B H -0.097451 0.675669 0.337267 0.089 Uiso 1 1 calc R U . . .
H28C H -0.069399 0.705414 0.302017 0.089 Uiso 1 1 calc R U . . .
C29 C -0.1013(2) 0.8280(5) 0.3744(2) 0.070(2) Uani 1 1 d . . . . .
H29A H -0.126830 0.847336 0.355815 0.105 Uiso 1 1 calc R U . . .
H29B H -0.088024 0.875068 0.390333 0.105 Uiso 1 1 calc R U . . .
H29C H -0.110822 0.785970 0.392905 0.105 Uiso 1 1 calc R U . . .
C30 C -0.0502(3) 0.8572(5) 0.3221(3) 0.076(3) Uani 1 1 d . . . . .
H30A H -0.025993 0.834153 0.308654 0.114 Uiso 1 1 calc R U . . .
H30B H -0.039522 0.905234 0.338680 0.114 Uiso 1 1 calc R U . . .
H30C H -0.074244 0.874621 0.301276 0.114 Uiso 1 1 calc R U . . .
C31 C 0.1119(2) 1.0171(3) 0.51127(18) 0.0383(14) Uani 1 1 d . . . . .
C32 C 0.0682(2) 1.0544(4) 0.5208(2) 0.0458(15) Uani 1 1 d . . . . .
H32A H 0.045985 1.049276 0.496759 0.069 Uiso 1 1 calc R U . . .
H32B H 0.072530 1.113256 0.527862 0.069 Uiso 1 1 calc R U . . .
H32C H 0.058105 1.024664 0.543834 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1463(2) 1.0283(4) 0.5490(2) 0.0522(18) Uani 1 1 d . . . . .
H33A H 0.174624 1.005300 0.543419 0.078 Uiso 1 1 calc R U . . .
H33B H 0.136337 0.999267 0.572335 0.078 Uiso 1 1 calc R U . . .
H33C H 0.149760 1.087655 0.555359 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1281(2) 1.0638(4) 0.4752(2) 0.0524(17) Uani 1 1 d . . . . .
H34A H 0.107227 1.054921 0.450480 0.079 Uiso 1 1 calc R U . . .
H34B H 0.157270 1.042926 0.470752 0.079 Uiso 1 1 calc R U . . .
H34C H 0.130054 1.123375 0.481396 0.079 Uiso 1 1 calc R U . . .
C35 C 0.15707(18) 0.7138(3) 0.52861(16) 0.0310(12) Uani 1 1 d . . . . .
C36 C 0.20245(19) 0.7199(4) 0.53779(17) 0.0360(13) Uani 1 1 d . . . . .
H36 H 0.217817 0.764548 0.527103 0.043 Uiso 1 1 calc R U . . .
C37 C 0.22607(19) 0.6595(4) 0.56309(18) 0.0385(14) Uani 1 1 d . . . . .
C38 C 0.2018(2) 0.5978(4) 0.58018(18) 0.0406(14) Uani 1 1 d . . . . .
H38 H 0.217321 0.557244 0.597314 0.049 Uiso 1 1 calc R U . . .
C39 C 0.15585(19) 0.5931(3) 0.57319(16) 0.0347(13) Uani 1 1 d . . . . .
C40 C 0.13389(19) 0.6510(3) 0.54639(16) 0.0348(13) Uani 1 1 d . . . . .
H40 H 0.102695 0.647895 0.540096 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2767(2) 0.6630(4) 0.5704(2) 0.0466(16) Uani 1 1 d . . . . .
C42 C 0.2938(2) 0.6443(5) 0.5303(2) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.279294 0.594137 0.518239 0.098 Uiso 1 1 calc R U . . .
H42B H 0.325754 0.635328 0.535087 0.098 Uiso 1 1 calc R U . . .
H42C H 0.287271 0.691225 0.511598 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2920(2) 0.7499(5) 0.5850(3) 0.065(2) Uani 1 1 d . . . . .
H43A H 0.281377 0.791038 0.564166 0.097 Uiso 1 1 calc R U . . .
H43B H 0.324349 0.751466 0.589760 0.097 Uiso 1 1 calc R U . . .
H43C H 0.280042 0.762869 0.610532 0.097 Uiso 1 1 calc R U . . .
C44 C 0.2957(2) 0.5991(5) 0.6020(2) 0.0588(19) Uani 1 1 d . . . . .
H44A H 0.288869 0.542969 0.591537 0.088 Uiso 1 1 calc R U . . .
H44B H 0.282673 0.607280 0.627396 0.088 Uiso 1 1 calc R U . . .
H44C H 0.327842 0.605999 0.607397 0.088 Uiso 1 1 calc R U . . .
C45 C 0.1310(2) 0.5252(4) 0.59411(19) 0.0458(16) Uani 1 1 d . . . . .
C46 C 0.0818(2) 0.5340(4) 0.5850(2) 0.0492(16) Uani 1 1 d . . . . .
H46A H 0.072421 0.585892 0.596859 0.074 Uiso 1 1 calc R U . . .
H46B H 0.067395 0.486892 0.596808 0.074 Uiso 1 1 calc R U . . .
H46C H 0.073320 0.534839 0.555329 0.074 Uiso 1 1 calc R U . . .
C47 C 0.1455(2) 0.4384(4) 0.5799(2) 0.0503(17) Uani 1 1 d . . . . .
H47A H 0.138404 0.433887 0.550187 0.075 Uiso 1 1 calc R U . . .
H47B H 0.129755 0.395007 0.593140 0.075 Uiso 1 1 calc R U . . .
H47C H 0.177356 0.431730 0.587466 0.075 Uiso 1 1 calc R U . . .
C48 C 0.1432(3) 0.5340(5) 0.6408(2) 0.0583(19) Uani 1 1 d . . . . .
H48A H 0.174949 0.524647 0.647880 0.087 Uiso 1 1 calc R U . . .
H48B H 0.126702 0.492998 0.654771 0.087 Uiso 1 1 calc R U . . .
H48C H 0.135663 0.590090 0.649250 0.087 Uiso 1 1 calc R U . . .
C49 C 0.15395(19) 0.5577(4) 0.35204(18) 0.0368(13) Uani 1 1 d . . . . .
C50 C 0.1380(2) 0.4684(4) 0.3492(2) 0.0515(17) Uani 1 1 d . . . . .
H50A H 0.123131 0.457627 0.321607 0.077 Uiso 1 1 calc R U . . .
H50B H 0.117353 0.458925 0.369169 0.077 Uiso 1 1 calc R U . . .
H50C H 0.163363 0.430863 0.354886 0.077 Uiso 1 1 calc R U . . .
C51 C 0.12118(19) 0.6195(3) 0.36456(17) 0.0348(13) Uani 1 1 d . . . . .
H51 H 0.091659 0.591893 0.359379 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1164(2) 0.7017(4) 0.34164(17) 0.0385(14) Uani 1 1 d . . . . .
C53 C 0.0708(2) 0.7287(4) 0.3276(2) 0.0484(16) Uani 1 1 d . . . . .
H53A H 0.071099 0.770240 0.305927 0.073 Uiso 1 1 calc R U . . .
H53B H 0.057739 0.753171 0.350590 0.073 Uiso 1 1 calc R U . . .
H53C H 0.053130 0.680723 0.317086 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2221(2) 0.5202(4) 0.3292(2) 0.0471(16) Uani 1 1 d . . . . .
C55 C 0.2599(2) 0.4978(4) 0.3555(2) 0.0514(17) Uani 1 1 d . . . . .
C56 C 0.2913(2) 0.4488(4) 0.3385(3) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.317544 0.433710 0.355544 0.072 Uiso 1 1 calc R U . . .
C57 C 0.2863(2) 0.4217(4) 0.2990(3) 0.0538(18) Uani 1 1 d . . . . .
C58 C 0.2489(3) 0.4441(4) 0.2750(2) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.245219 0.426082 0.247355 0.072 Uiso 1 1 calc R U . . .
C59 C 0.2145(2) 0.4935(4) 0.2890(2) 0.0550(18) Uani 1 1 d . . . . .
C60 C 0.2686(2) 0.5268(5) 0.3985(3) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.274732 0.586636 0.398959 0.102 Uiso 1 1 calc R U . . .
H60B H 0.294198 0.497135 0.412540 0.102 Uiso 1 1 calc R U . . .
H60C H 0.242682 0.515885 0.412515 0.102 Uiso 1 1 calc R U . . .
C61 C 0.3222(3) 0.3741(4) 0.2821(3) 0.074(2) Uani 1 1 d . . . . .
H61A H 0.309221 0.338986 0.259444 0.111 Uiso 1 1 calc R U . . .
H61B H 0.337657 0.339078 0.303626 0.111 Uiso 1 1 calc R U . . .
H61C H 0.343157 0.413048 0.272219 0.111 Uiso 1 1 calc R U . . .
C62 C 0.1742(3) 0.5159(5) 0.2594(3) 0.069(2) Uani 1 1 d . . . . .
H62A H 0.183175 0.527699 0.232448 0.104 Uiso 1 1 calc R U . . .
H62B H 0.160001 0.565173 0.269372 0.104 Uiso 1 1 calc R U . . .
H62C H 0.153337 0.469330 0.257178 0.104 Uiso 1 1 calc R U . . .
C63 C 0.1449(2) 0.8227(4) 0.31345(18) 0.0395(14) Uani 1 1 d . . . . .
C64 C 0.1397(2) 0.8949(4) 0.3346(2) 0.0528(17) Uani 1 1 d . . . . .
C65 C 0.1405(3) 0.9704(5) 0.3133(2) 0.072(2) Uani 1 1 d . . . . .
H65 H 0.137779 1.020885 0.327697 0.086 Uiso 1 1 calc R U . . .
C66 C 0.1451(3) 0.9738(4) 0.2728(2) 0.075(3) Uani 1 1 d . . . . .
C67 C 0.1481(3) 0.9019(5) 0.2524(2) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.150254 0.903959 0.223933 0.076 Uiso 1 1 calc R U . . .
C68 C 0.1483(2) 0.8246(4) 0.27150(18) 0.0446(15) Uani 1 1 d . . . . .
C69 C 0.1340(4) 0.8944(5) 0.3799(2) 0.080(3) Uani 1 1 d . . . . .
H69A H 0.105681 0.919904 0.383745 0.120 Uiso 1 1 calc R U . . .
H69B H 0.158114 0.925992 0.395217 0.120 Uiso 1 1 calc R U . . .
H69C H 0.134711 0.836980 0.389858 0.120 Uiso 1 1 calc R U . . .
C70 C 0.1443(5) 1.0573(5) 0.2503(3) 0.127(5) Uani 1 1 d . . . . .
H70A H 0.116691 1.062283 0.231841 0.191 Uiso 1 1 calc R U . . .
H70B H 0.169415 1.060266 0.234515 0.191 Uiso 1 1 calc R U . . .
H70C H 0.146314 1.102734 0.270265 0.191 Uiso 1 1 calc R U . . .
C71 C 0.1522(3) 0.7447(4) 0.2482(2) 0.0572(18) Uani 1 1 d . . . . .
H71A H 0.152657 0.757306 0.219174 0.086 Uiso 1 1 calc R U . . .
H71B H 0.126865 0.708892 0.251359 0.086 Uiso 1 1 calc R U . . .
H71C H 0.179563 0.716177 0.258906 0.086 Uiso 1 1 calc R U . . .
C72 C 0.3537(2) 0.8085(3) 0.25317(18) 0.0377(14) Uani 1 1 d . . . . .
C73 C 0.3672(2) 0.8148(4) 0.21082(19) 0.0422(14) Uani 1 1 d . . . . .
H73A H 0.345132 0.786890 0.191308 0.063 Uiso 1 1 calc R U . . .
H73B H 0.396002 0.788129 0.210362 0.063 Uiso 1 1 calc R U . . .
H73C H 0.369180 0.873438 0.203261 0.063 Uiso 1 1 calc R U . . .
C74 C 0.3875(2) 0.8340(4) 0.28677(19) 0.0408(14) Uani 1 1 d . . . . .
H74 H 0.416162 0.834172 0.274990 0.049 Uiso 1 1 calc R U . . .
C75 C 0.3946(2) 0.7787(4) 0.3237(2) 0.0426(15) Uani 1 1 d . . . . .
C76 C 0.4420(2) 0.7647(4) 0.3402(2) 0.0535(18) Uani 1 1 d . . . . .
H76A H 0.453706 0.717873 0.325905 0.080 Uiso 1 1 calc R U . . .
H76B H 0.444147 0.752132 0.369503 0.080 Uiso 1 1 calc R U . . .
H76C H 0.459140 0.814812 0.336161 0.080 Uiso 1 1 calc R U . . .
C77 C 0.2836(2) 0.7557(4) 0.22624(19) 0.0459(15) Uani 1 1 d . . . . .
C78 C 0.2796(2) 0.6710(4) 0.2177(2) 0.0544(18) Uani 1 1 d . . . . .
C79 C 0.2475(2) 0.6458(5) 0.1873(2) 0.0556(18) Uani 1 1 d . . . . .
H79 H 0.244421 0.588285 0.181144 0.067 Uiso 1 1 calc R U . . .
C80 C 0.2201(3) 0.7006(5) 0.1659(2) 0.064(2) Uani 1 1 d . . . . .
C81 C 0.2252(2) 0.7839(5) 0.1748(2) 0.061(2) Uani 1 1 d . . . . .
H81 H 0.206261 0.822288 0.159294 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2561(2) 0.8145(4) 0.2049(2) 0.0485(16) Uani 1 1 d . . . . .
C83 C 0.3102(3) 0.6092(4) 0.2415(2) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.308432 0.555751 0.227211 0.096 Uiso 1 1 calc R U . . .
H83B H 0.301341 0.601907 0.268879 0.096 Uiso 1 1 calc R U . . .
H83C H 0.340568 0.630088 0.243919 0.096 Uiso 1 1 calc R U . . .
C84 C 0.1850(3) 0.6707(6) 0.1322(3) 0.090(3) Uani 1 1 d . . . . .
H84A H 0.198890 0.657510 0.107770 0.135 Uiso 1 1 calc R U . . .
H84B H 0.162939 0.714521 0.125806 0.135 Uiso 1 1 calc R U . . .
H84C H 0.170683 0.620912 0.141469 0.135 Uiso 1 1 calc R U . . .
C85 C 0.2593(2) 0.9063(4) 0.2134(2) 0.0601(19) Uani 1 1 d . . . . .
H85A H 0.290116 0.924150 0.213973 0.090 Uiso 1 1 calc R U . . .
H85B H 0.249231 0.917969 0.239873 0.090 Uiso 1 1 calc R U . . .
H85C H 0.240808 0.936481 0.191859 0.090 Uiso 1 1 calc R U . . .
C86 C 0.3726(2) 0.6881(4) 0.3733(2) 0.0445(15) Uani 1 1 d . . . . .
C87 C 0.3631(2) 0.7137(4) 0.4127(2) 0.0505(17) Uani 1 1 d . . . . .
C88 C 0.3716(3) 0.6569(5) 0.4437(2) 0.0588(19) Uani 1 1 d . . . . .
H88 H 0.365854 0.672958 0.470274 0.071 Uiso 1 1 calc R U . . .
C89 C 0.3878(2) 0.5781(4) 0.4388(2) 0.0538(17) Uani 1 1 d . . . . .
C90 C 0.3946(2) 0.5554(4) 0.4005(2) 0.0468(16) Uani 1 1 d . . . . .
H90 H 0.404446 0.500479 0.396105 0.056 Uiso 1 1 calc R U . . .
C91 C 0.3878(2) 0.6092(4) 0.3673(2) 0.0424(15) Uani 1 1 d . . . . .
C92 C 0.3464(3) 0.7985(4) 0.4199(2) 0.063(2) Uani 1 1 d . . . . .
H92A H 0.366441 0.839894 0.410441 0.094 Uiso 1 1 calc R U . . .
H92B H 0.345048 0.806309 0.449211 0.094 Uiso 1 1 calc R U . . .
H92C H 0.316866 0.805360 0.404913 0.094 Uiso 1 1 calc R U . . .
C93 C 0.3958(4) 0.5188(5) 0.4744(3) 0.082(3) Uani 1 1 d . . . . .
H93A H 0.369555 0.484186 0.475490 0.123 Uiso 1 1 calc R U . . .
H93B H 0.401891 0.550472 0.499897 0.123 Uiso 1 1 calc R U . . .
H93C H 0.421194 0.483241 0.471064 0.123 Uiso 1 1 calc R U . . .
C94 C 0.3964(2) 0.5774(4) 0.3251(2) 0.0512(17) Uani 1 1 d . . . . .
H94A H 0.379381 0.526566 0.318511 0.077 Uiso 1 1 calc R U . . .
H94B H 0.427996 0.565528 0.325524 0.077 Uiso 1 1 calc R U . . .
H94C H 0.387500 0.619922 0.304467 0.077 Uiso 1 1 calc R U . . .
C95 C 0.3476(2) 1.0810(3) 0.2460(2) 0.0406(14) Uani 1 1 d . . . . .
C96 C 0.3175(2) 1.1320(4) 0.2634(2) 0.0452(15) Uani 1 1 d . . . . .
C97 C 0.2867(2) 1.1731(4) 0.2351(3) 0.0572(19) Uani 1 1 d . . . . .
H97 H 0.265680 1.207527 0.245908 0.069 Uiso 1 1 calc R U . . .
C98 C 0.2840(2) 1.1681(4) 0.1930(2) 0.0511(17) Uani 1 1 d . . . . .
C99 C 0.3144(2) 1.1193(4) 0.1768(2) 0.0482(16) Uani 1 1 d . . . . .
H99 H 0.313642 1.114033 0.148014 0.058 Uiso 1 1 calc R U . . .
C100 C 0.3463(2) 1.0776(3) 0.2031(2) 0.0406(14) Uani 1 1 d . . . . .
C101 C 0.38408(19) 1.0322(4) 0.19356(19) 0.0377(14) Uani 1 1 d . . . . .
C102 C 0.3992(2) 1.0145(3) 0.15705(19) 0.0398(14) Uani 1 1 d . . . . .
H102 H 0.381952 1.030954 0.132348 0.048 Uiso 1 1 calc R U . . .
C103 C 0.4388(2) 0.9734(4) 0.15512(19) 0.0409(14) Uani 1 1 d . . . . .
C104 C 0.4625(2) 0.9549(4) 0.19314(19) 0.0415(14) Uani 1 1 d . . . . .
H104 H 0.490355 0.928422 0.193043 0.050 Uiso 1 1 calc R U . . .
C105 C 0.4489(2) 0.9722(3) 0.23151(19) 0.0384(14) Uani 1 1 d . . . . .
C106 C 0.4068(2) 1.0096(3) 0.23162(19) 0.0383(14) Uani 1 1 d . . . . .
C107 C 0.3171(2) 1.1539(4) 0.3068(2) 0.0492(17) Uani 1 1 d . . . . .
C108 C 0.3557(2) 1.1728(4) 0.3328(2) 0.0483(16) Uani 1 1 d . . . . .
H108 H 0.383691 1.165159 0.323549 0.058 Uiso 1 1 calc R U . . .
C109 C 0.3534(3) 1.2026(4) 0.3723(3) 0.062(2) Uani 1 1 d . . . . .
C110 C 0.3122(3) 1.2138(5) 0.3847(3) 0.071(2) Uani 1 1 d . . . . .
H110 H 0.310503 1.234556 0.411450 0.085 Uiso 1 1 calc R U . . .
C111 C 0.2733(3) 1.1964(5) 0.3602(3) 0.065(2) Uani 1 1 d . . . . .
C112 C 0.2766(2) 1.1658(4) 0.3214(2) 0.0536(17) Uani 1 1 d . . . . .
H112 H 0.250295 1.152369 0.304091 0.064 Uiso 1 1 calc R U . . .
C113 C 0.3949(3) 1.2263(5) 0.4018(3) 0.065(2) Uani 1 1 d . . . . .
C114 C 0.4367(3) 1.2188(5) 0.3817(3) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.437870 1.163599 0.369328 0.103 Uiso 1 1 calc R U . . .
H11B H 0.462409 1.226343 0.402324 0.103 Uiso 1 1 calc R U . . .
H11C H 0.436761 1.261438 0.360547 0.103 Uiso 1 1 calc R U . . .
C115 C 0.3990(3) 1.1706(6) 0.4403(3) 0.084(3) Uani 1 1 d . . . . .
H11D H 0.406950 1.113978 0.433021 0.126 Uiso 1 1 calc R U . . .
H11E H 0.370770 1.169610 0.451546 0.126 Uiso 1 1 calc R U . . .
H11F H 0.422036 1.192861 0.460866 0.126 Uiso 1 1 calc R U . . .
C116 C 0.3902(3) 1.3173(6) 0.4147(4) 0.106(4) Uani 1 1 d . . . . .
H11G H 0.390421 1.353535 0.390865 0.159 Uiso 1 1 calc R U . . .
H11H H 0.414799 1.332050 0.435434 0.159 Uiso 1 1 calc R U . . .
H11I H 0.362212 1.324356 0.426103 0.159 Uiso 1 1 calc R U . . .
C117 C 0.2271(5) 1.2150(10) 0.3726(5) 0.081(2) Uani 0.57(2) 1 d D U P A 1
C118 C 0.2095(7) 1.1305(9) 0.3843(8) 0.091(4) Uani 0.57(2) 1 d D U P A 1
H11J H 0.178152 1.135436 0.387485 0.137 Uiso 0.57(2) 1 calc R U P A 1
H11K H 0.226031 1.111817 0.410043 0.137 Uiso 0.57(2) 1 calc R U P A 1
H11L H 0.213189 1.090078 0.362704 0.137 Uiso 0.57(2) 1 calc R U P A 1
C119 C 0.1959(6) 1.2531(13) 0.3386(5) 0.082(3) Uani 0.57(2) 1 d D U P A 1
H11M H 0.204540 1.310833 0.334530 0.122 Uiso 0.57(2) 1 calc R U P A 1
H11N H 0.165761 1.251556 0.345908 0.122 Uiso 0.57(2) 1 calc R U P A 1
H11O H 0.197217 1.221554 0.313388 0.122 Uiso 0.57(2) 1 calc R U P A 1
C120 C 0.2293(9) 1.2798(11) 0.4077(6) 0.081(4) Uani 0.57(2) 1 d D U P A 1
H12A H 0.245997 1.328601 0.400466 0.122 Uiso 0.57(2) 1 calc R U P A 1
H12B H 0.244099 1.255146 0.432913 0.122 Uiso 0.57(2) 1 calc R U P A 1
H12C H 0.199339 1.296695 0.411764 0.122 Uiso 0.57(2) 1 calc R U P A 1
C217 C 0.2297(7) 1.2058(12) 0.3789(6) 0.081(2) Uani 0.43(2) 1 d D U P A 2
C218 C 0.2241(8) 1.1377(13) 0.4101(9) 0.083(4) Uani 0.43(2) 1 d D U P A 2
H21D H 0.249049 1.139314 0.431897 0.124 Uiso 0.43(2) 1 calc R U P A 2
H21E H 0.196512 1.146788 0.421864 0.124 Uiso 0.43(2) 1 calc R U P A 2
H21F H 0.223104 1.083369 0.396621 0.124 Uiso 0.43(2) 1 calc R U P A 2
C219 C 0.1916(8) 1.204(2) 0.3452(7) 0.090(4) Uani 0.43(2) 1 d D U P A 2
H21G H 0.195565 1.248170 0.325357 0.135 Uiso 0.43(2) 1 calc R U P A 2
H21H H 0.190535 1.150127 0.331492 0.135 Uiso 0.43(2) 1 calc R U P A 2
H21I H 0.163942 1.213546 0.356735 0.135 Uiso 0.43(2) 1 calc R U P A 2
C220 C 0.2286(13) 1.2944(13) 0.3974(9) 0.084(4) Uani 0.43(2) 1 d D U P A 2
HF2D H 0.252707 1.300211 0.419845 0.126 Uiso 0.43(2) 1 calc R U P A 2
HF2E H 0.232140 1.335789 0.376283 0.126 Uiso 0.43(2) 1 calc R U P A 2
HF2F H 0.200259 1.303162 0.407890 0.126 Uiso 0.43(2) 1 calc R U P A 2
C121 C 0.2492(5) 1.2264(10) 0.1697(5) 0.0617(19) Uani 0.427(9) 1 d D U P B 1
C122 C 0.2175(6) 1.2696(12) 0.1956(5) 0.077(4) Uani 0.427(9) 1 d D U P B 1
H12D H 0.193750 1.296659 0.177574 0.116 Uiso 0.427(9) 1 calc R U P B 1
H12E H 0.233685 1.311445 0.213142 0.116 Uiso 0.427(9) 1 calc R U P B 1
H12F H 0.204811 1.228333 0.212615 0.116 Uiso 0.427(9) 1 calc R U P B 1
C123 C 0.2743(6) 1.2899(12) 0.1449(7) 0.076(4) Uani 0.427(9) 1 d D U P B 1
H12G H 0.296347 1.260310 0.131121 0.114 Uiso 0.427(9) 1 calc R U P B 1
H12H H 0.289144 1.331420 0.163564 0.114 Uiso 0.427(9) 1 calc R U P B 1
H12I H 0.253201 1.317676 0.124478 0.114 Uiso 0.427(9) 1 calc R U P B 1
C124 C 0.2243(6) 1.1708(10) 0.1407(6) 0.066(4) Uani 0.427(9) 1 d D U P B 1
H12J H 0.198377 1.199987 0.126969 0.099 Uiso 0.427(9) 1 calc R U P B 1
H12K H 0.214641 1.122226 0.155154 0.099 Uiso 0.427(9) 1 calc R U P B 1
H12L H 0.243028 1.152602 0.120269 0.099 Uiso 0.427(9) 1 calc R U P B 1
C221 C 0.2486(4) 1.2124(8) 0.1629(4) 0.0617(19) Uani 0.573(9) 1 d D U P B 2
C222 C 0.2035(4) 1.1849(10) 0.1741(4) 0.074(3) Uani 0.573(9) 1 d D U P B 2
H22D H 0.180299 1.202104 0.152487 0.111 Uiso 0.573(9) 1 calc R U P B 2
H22E H 0.198409 1.210840 0.199961 0.111 Uiso 0.573(9) 1 calc R U P B 2
H22F H 0.203114 1.124342 0.176947 0.111 Uiso 0.573(9) 1 calc R U P B 2
C223 C 0.2570(5) 1.3075(7) 0.1696(5) 0.070(3) Uani 0.573(9) 1 d D U P B 2
H22G H 0.288440 1.319402 0.168902 0.104 Uiso 0.573(9) 1 calc R U P B 2
H22H H 0.248696 1.323824 0.196243 0.104 Uiso 0.573(9) 1 calc R U P B 2
H22I H 0.239334 1.338815 0.147972 0.104 Uiso 0.573(9) 1 calc R U P B 2
C224 C 0.2498(5) 1.1970(9) 0.1194(4) 0.066(3) Uani 0.573(9) 1 d D U P B 2
H22J H 0.228561 1.233563 0.103350 0.100 Uiso 0.573(9) 1 calc R U P B 2
H22K H 0.242100 1.138919 0.113150 0.100 Uiso 0.573(9) 1 calc R U P B 2
H22L H 0.279571 1.208353 0.112562 0.100 Uiso 0.573(9) 1 calc R U P B 2
C125 C 0.4576(3) 0.9533(6) 0.1155(3) 0.0488(16) Uani 0.745(8) 1 d D U P C 1
C126 C 0.4236(3) 0.8974(7) 0.0889(3) 0.061(2) Uani 0.745(8) 1 d D U P C 1
H12M H 0.396343 0.928912 0.081085 0.091 Uiso 0.745(8) 1 calc R U P C 1
H12N H 0.417010 0.848285 0.104615 0.091 Uiso 0.745(8) 1 calc R U P C 1
H12O H 0.436010 0.879961 0.064244 0.091 Uiso 0.745(8) 1 calc R U P C 1
C127 C 0.4651(4) 1.0348(6) 0.0937(3) 0.065(2) Uani 0.745(8) 1 d D U P C 1
H12P H 0.481667 1.023982 0.070671 0.097 Uiso 0.745(8) 1 calc R U P C 1
H12Q H 0.481815 1.073151 0.112866 0.097 Uiso 0.745(8) 1 calc R U P C 1
H12R H 0.436461 1.059754 0.083579 0.097 Uiso 0.745(8) 1 calc R U P C 1
C128 C 0.5004(3) 0.9040(6) 0.1205(3) 0.053(2) Uani 0.745(8) 1 d D U P C 1
H12S H 0.508794 0.890657 0.093467 0.080 Uiso 0.745(8) 1 calc R U P C 1
H12T H 0.496305 0.852375 0.135319 0.080 Uiso 0.745(8) 1 calc R U P C 1
H12U H 0.523851 0.937086 0.135826 0.080 Uiso 0.745(8) 1 calc R U P C 1
C225 C 0.4507(7) 0.9614(12) 0.1154(7) 0.0488(16) Uani 0.255(8) 1 d D U P C 2
C226 C 0.4556(9) 0.8656(12) 0.1109(8) 0.057(4) Uani 0.255(8) 1 d D U P C 2
H22M H 0.463857 0.852892 0.083790 0.086 Uiso 0.255(8) 1 calc R U P C 2
H22N H 0.478572 0.845188 0.131939 0.086 Uiso 0.255(8) 1 calc R U P C 2
H22O H 0.427460 0.838565 0.114084 0.086 Uiso 0.255(8) 1 calc R U P C 2
C227 C 0.4211(8) 0.9978(16) 0.0788(8) 0.059(4) Uani 0.255(8) 1 d D U P C 2
H22P H 0.433495 0.984497 0.053586 0.089 Uiso 0.255(8) 1 calc R U P C 2
H22Q H 0.391389 0.973953 0.077618 0.089 Uiso 0.255(8) 1 calc R U P C 2
H22R H 0.419396 1.058281 0.081813 0.089 Uiso 0.255(8) 1 calc R U P C 2
C228 C 0.4965(7) 0.9986(16) 0.1160(8) 0.059(4) Uani 0.255(8) 1 d D U P C 2
H22S H 0.506364 0.991999 0.088992 0.088 Uiso 0.255(8) 1 calc R U P C 2
H22T H 0.495535 1.057859 0.122718 0.088 Uiso 0.255(8) 1 calc R U P C 2
HX2T H 0.517081 0.970051 0.136520 0.088 Uiso 0.255(8) 1 calc R U P C 2
C129 C 0.48259(19) 0.9596(3) 0.26700(18) 0.0373(13) Uani 1 1 d . . . . .
C130 C 0.4989(2) 1.0261(4) 0.2905(2) 0.0433(15) Uani 1 1 d . . . . .
H130 H 0.484308 1.078283 0.287503 0.052 Uiso 1 1 calc R U . . .
C131 C 0.5368(2) 1.0174(4) 0.3187(2) 0.0448(15) Uani 1 1 d . . . . .
C132 C 0.55546(19) 0.9400(4) 0.3232(2) 0.0449(15) Uani 1 1 d . . . . .
H132 H 0.580276 0.933175 0.343346 0.054 Uiso 1 1 calc R U . . .
C133 C 0.5407(2) 0.8711(4) 0.30043(19) 0.0419(15) Uani 1 1 d . . . . .
C134 C 0.50390(19) 0.8822(4) 0.27227(18) 0.0384(14) Uani 1 1 d . . . . .
H134 H 0.492628 0.836487 0.255996 0.046 Uiso 1 1 calc R U . . .
C135 C 0.5571(2) 1.0932(4) 0.3439(2) 0.0519(17) Uani 1 1 d . . . . .
C136 C 0.5359(2) 1.1751(4) 0.3290(2) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.536733 1.180421 0.299533 0.094 Uiso 1 1 calc R U . . .
H13B H 0.552220 1.221309 0.343204 0.094 Uiso 1 1 calc R U . . .
H13C H 0.505166 1.176397 0.334768 0.094 Uiso 1 1 calc R U . . .
C137 C 0.6067(2) 1.0977(5) 0.3379(3) 0.072(2) Uani 1 1 d . . . . .
H13D H 0.609504 1.100633 0.308648 0.108 Uiso 1 1 calc R U . . .
H13E H 0.621943 1.048017 0.349643 0.108 Uiso 1 1 calc R U . . .
H13F H 0.620026 1.147306 0.351605 0.108 Uiso 1 1 calc R U . . .
C138 C 0.5528(3) 1.0801(5) 0.3889(2) 0.068(2) Uani 1 1 d . . . . .
H13G H 0.521809 1.069829 0.392231 0.102 Uiso 1 1 calc R U . . .
H13H H 0.563235 1.129738 0.404383 0.102 Uiso 1 1 calc R U . . .
H13I H 0.570702 1.032090 0.399091 0.102 Uiso 1 1 calc R U . . .
C139 C 0.5661(3) 0.7888(5) 0.3051(3) 0.0533(15) Uani 0.883(8) 1 d D U P D 1
C140 C 0.6106(3) 0.8028(5) 0.2895(3) 0.064(2) Uani 0.883(8) 1 d D U P D 1
H14A H 0.605839 0.827766 0.262208 0.095 Uiso 0.883(8) 1 calc R U P D 1
H14B H 0.625792 0.749397 0.288111 0.095 Uiso 0.883(8) 1 calc R U P D 1
H14C H 0.628667 0.840084 0.308190 0.095 Uiso 0.883(8) 1 calc R U P D 1
C141 C 0.5721(3) 0.7597(5) 0.3486(3) 0.062(2) Uani 0.883(8) 1 d D U P D 1
H14D H 0.543193 0.752902 0.358169 0.093 Uiso 0.883(8) 1 calc R U P D 1
H14E H 0.589443 0.800858 0.365725 0.093 Uiso 0.883(8) 1 calc R U P D 1
H14F H 0.587770 0.706376 0.350458 0.093 Uiso 0.883(8) 1 calc R U P D 1
C142 C 0.5440(3) 0.7197(5) 0.2783(3) 0.058(2) Uani 0.883(8) 1 d D U P D 1
H14G H 0.542035 0.736112 0.249517 0.087 Uiso 0.883(8) 1 calc R U P D 1
H14H H 0.514266 0.709736 0.285549 0.087 Uiso 0.883(8) 1 calc R U P D 1
H14I H 0.561548 0.668700 0.282620 0.087 Uiso 0.883(8) 1 calc R U P D 1
C239 C 0.5683(13) 0.785(2) 0.3004(13) 0.0533(15) Uani 0.117(8) 1 d D U P D 2
C240 C 0.5780(18) 0.766(3) 0.2569(13) 0.058(5) Uani 0.117(8) 1 d D U P D 2
H24D H 0.550185 0.763266 0.238620 0.087 Uiso 0.117(8) 1 calc R U P D 2
H24E H 0.596626 0.810147 0.247763 0.087 Uiso 0.117(8) 1 calc R U P D 2
H24F H 0.593445 0.712678 0.256594 0.087 Uiso 0.117(8) 1 calc R U P D 2
C241 C 0.6102(16) 0.790(3) 0.3296(16) 0.059(5) Uani 0.117(8) 1 d D U P D 2
H24G H 0.627795 0.837099 0.322372 0.088 Uiso 0.117(8) 1 calc R U P D 2
H24H H 0.602845 0.796705 0.357465 0.088 Uiso 0.117(8) 1 calc R U P D 2
H24I H 0.627131 0.738321 0.327919 0.088 Uiso 0.117(8) 1 calc R U P D 2
C242 C 0.5418(15) 0.711(3) 0.3124(18) 0.055(4) Uani 0.117(8) 1 d D U P D 2
H24J H 0.514278 0.706226 0.293713 0.083 Uiso 0.117(8) 1 calc R U P D 2
H24K H 0.559132 0.659666 0.310863 0.083 Uiso 0.117(8) 1 calc R U P D 2
H24L H 0.534846 0.718050 0.340409 0.083 Uiso 0.117(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
I1 Al1 2.5213(16) . ?
I2 Al1 2.6076(17) . ?
I2 Mg1 2.926(2) . ?
I3 Al2 2.5917(19) . ?
I3 Mg2 2.953(2) . ?
I4 Al2 2.5050(19) . ?
Al1 N1 1.873(5) . ?
Al1 C51 2.079(6) . ?
Al2 N6 1.875(5) . ?
Al2 C74 2.098(6) . ?
Mg1 N2 2.126(5) . ?
Mg1 N3 2.136(5) . ?
Mg1 Mg2 2.851(3) . ?
Mg2 N5 2.128(5) . ?
Mg2 N4 2.147(5) . ?
N1 C1 1.408(7) . ?
N1 C12 1.429(7) . ?
N2 C49 1.268(7) . ?
N2 C54 1.461(8) . ?
N3 C52 1.272(7) . ?
N3 C63 1.445(7) . ?
N4 C72 1.285(7) . ?
N4 C77 1.431(8) . ?
N5 C75 1.287(7) . ?
N5 C86 1.441(8) . ?
N6 C106 1.406(8) . ?
N6 C95 1.424(7) . ?
C1 C2 1.413(8) . ?
C1 C6 1.422(7) . ?
C2 C3 1.410(8) . ?
C2 C13 1.492(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.393(8) . ?
C4 C27 1.521(8) . ?
C5 C6 1.380(7) . ?
C6 C7 1.453(8) . ?
C7 C12 1.378(7) . ?
C7 C8 1.405(7) . ?
C8 C9 1.375(8) . ?
C9 C10 1.430(7) . ?
C9 C31 1.539(8) . ?
C10 C11 1.383(7) . ?
C11 C12 1.415(8) . ?
C11 C35 1.494(7) . ?
C13 C18 1.395(8) . ?
C13 C14 1.406(8) . ?
C14 C15 1.356(8) . ?
C15 C16 1.389(8) . ?
C15 C19 1.575(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.392(8) . ?
C17 C23 1.514(9) . ?
C19 C20 1.516(9) . ?
C19 C22 1.536(9) . ?
C19 C21 1.545(9) . ?
C23 C26 1.516(10) . ?
C23 C25 1.541(11) . ?
C23 C24 1.549(10) . ?
C27 C29 1.520(9) . ?
C27 C28 1.535(9) . ?
C27 C30 1.543(9) . ?
C31 C32 1.529(9) . ?
C31 C33 1.536(9) . ?
C31 C34 1.540(9) . ?
C35 C36 1.383(8) . ?
C35 C40 1.403(8) . ?
C36 C37 1.417(8) . ?
C37 C38 1.399(8) . ?
C37 C41 1.535(8) . ?
C38 C39 1.394(8) . ?
C39 C40 1.398(8) . ?
C39 C45 1.541(8) . ?
C41 C42 1.509(9) . ?
C41 C44 1.527(9) . ?
C41 C43 1.534(10) . ?
C45 C46 1.501(9) . ?
C45 C48 1.544(9) . ?
C45 C47 1.554(9) . ?
C49 C51 1.505(8) . ?
C49 C50 1.515(8) . ?
C51 C52 1.521(8) . ?
C52 C53 1.477(9) . ?
C54 C59 1.386(10) . ?
C54 C55 1.403(10) . ?
C55 C56 1.411(9) . ?
C55 C60 1.486(11) . ?
C56 C57 1.365(11) . ?
C57 C58 1.352(11) . ?
C57 C61 1.499(9) . ?
C58 C59 1.438(10) . ?
C59 C62 1.516(11) . ?
C63 C64 1.375(9) . ?
C63 C68 1.401(8) . ?
C64 C65 1.403(9) . ?
C64 C69 1.527(10) . ?
C65 C66 1.361(11) . ?
C66 C67 1.347(10) . ?
C66 C70 1.534(11) . ?
C67 C68 1.394(9) . ?
C68 C71 1.510(9) . ?
C72 C74 1.475(9) . ?
C72 C73 1.508(8) . ?
C74 C75 1.502(8) . ?
C75 C76 1.498(9) . ?
C77 C78 1.393(9) . ?
C77 C82 1.397(9) . ?
C78 C79 1.373(10) . ?
C78 C83 1.515(11) . ?
C79 C80 1.352(11) . ?
C80 C81 1.377(11) . ?
C80 C84 1.520(11) . ?
C81 C82 1.373(10) . ?
C82 C85 1.503(10) . ?
C86 C91 1.374(9) . ?
C86 C87 1.428(9) . ?
C87 C88 1.372(10) . ?
C87 C92 1.486(9) . ?
C88 C89 1.380(10) . ?
C89 C90 1.356(9) . ?
C89 C93 1.510(10) . ?
C90 C91 1.391(9) . ?
C91 C94 1.535(9) . ?
C95 C96 1.405(9) . ?
C95 C100 1.412(9) . ?
C96 C97 1.406(9) . ?
C96 C107 1.475(10) . ?
C97 C98 1.382(10) . ?
C98 C99 1.373(10) . ?
C98 C121 1.548(18) . ?
C98 C221 1.549(15) . ?
C99 C100 1.392(9) . ?
C100 C101 1.433(9) . ?
C101 C102 1.371(9) . ?
C101 C106 1.404(8) . ?
C102 C103 1.388(9) . ?
C103 C104 1.399(9) . ?
C103 C225 1.41(2) . ?
C103 C125 1.525(11) . ?
C104 C105 1.408(9) . ?
C105 C106 1.420(9) . ?
C105 C129 1.471(8) . ?
C107 C112 1.392(9) . ?
C107 C108 1.403(9) . ?
C108 C109 1.397(10) . ?
C109 C110 1.383(11) . ?
C109 C113 1.546(11) . ?
C110 C111 1.378(11) . ?
C111 C112 1.386(10) . ?
C111 C217 1.54(2) . ?
C111 C117 1.547(18) . ?
C113 C114 1.511(11) . ?
C113 C116 1.537(11) . ?
C113 C115 1.548(12) . ?
C117 C119 1.506(17) . ?
C117 C118 1.528(15) . ?
C117 C120 1.553(14) . ?
C217 C219 1.505(17) . ?
C217 C218 1.528(16) . ?
C217 C220 1.554(15) . ?
C121 C124 1.455(16) . ?
C121 C122 1.534(16) . ?
C121 C123 1.567(15) . ?
C221 C224 1.460(15) . ?
C221 C222 1.531(16) . ?
C221 C223 1.564(14) . ?
C125 C128 1.521(12) . ?
C125 C127 1.527(12) . ?
C125 C126 1.558(13) . ?
C225 C228 1.518(15) . ?
C225 C227 1.531(15) . ?
C225 C226 1.557(15) . ?
C129 C130 1.377(8) . ?
C129 C134 1.405(8) . ?
C130 C131 1.398(9) . ?
C131 C132 1.369(9) . ?
C131 C135 1.561(9) . ?
C132 C133 1.382(9) . ?
C133 C134 1.377(9) . ?
C133 C139 1.531(10) . ?
C133 C239 1.62(4) . ?
C135 C138 1.520(11) . ?
C135 C136 1.521(10) . ?
C135 C137 1.554(10) . ?
C139 C141 1.501(12) . ?
C139 C142 1.524(12) . ?
C139 C140 1.527(12) . ?
C239 C241 1.501(15) . ?
C239 C242 1.524(15) . ?
C239 C240 1.528(15) . ?

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
Al1 I2 Mg1 93.84(6) . . ?
Al2 I3 Mg2 92.59(6) . . ?
N1 Al1 C51 112.6(2) . . ?
N1 Al1 I1 113.61(14) . . ?
C51 Al1 I1 111.91(16) . . ?
N1 Al1 I2 113.52(15) . . ?
C51 Al1 I2 100.53(17) . . ?
I1 Al1 I2 103.62(6) . . ?
N6 Al2 C74 111.3(2) . . ?
N6 Al2 I4 116.86(17) . . ?
C74 Al2 I4 107.06(19) . . ?
N6 Al2 I3 113.67(17) . . ?
C74 Al2 I3 102.34(18) . . ?
I4 Al2 I3 104.31(7) . . ?
N2 Mg1 N3 86.4(2) . . ?
N2 Mg1 Mg2 129.41(16) . . ?
N3 Mg1 Mg2 130.00(16) . . ?
N2 Mg1 I2 93.90(15) . . ?
N3 Mg1 I2 86.06(14) . . ?
Mg2 Mg1 I2 118.69(8) . . ?
N5 Mg2 N4 86.0(2) . . ?
N5 Mg2 Mg1 130.33(16) . . ?
N4 Mg2 Mg1 133.27(17) . . ?
N5 Mg2 I3 95.77(15) . . ?
N4 Mg2 I3 88.68(14) . . ?
Mg1 Mg2 I3 111.36(8) . . ?
C1 N1 C12 103.8(4) . . ?
C1 N1 Al1 119.2(3) . . ?
C12 N1 Al1 117.5(3) . . ?
C49 N2 C54 120.8(5) . . ?
C49 N2 Mg1 126.1(4) . . ?
C54 N2 Mg1 113.1(4) . . ?
C52 N3 C63 121.1(5) . . ?
C52 N3 Mg1 125.1(4) . . ?
C63 N3 Mg1 113.6(4) . . ?
C72 N4 C77 121.3(5) . . ?
C72 N4 Mg2 123.8(4) . . ?
C77 N4 Mg2 114.9(4) . . ?
C75 N5 C86 118.8(5) . . ?
C75 N5 Mg2 123.5(4) . . ?
C86 N5 Mg2 117.7(4) . . ?
C106 N6 C95 104.7(5) . . ?
C106 N6 Al2 119.2(4) . . ?
C95 N6 Al2 122.3(4) . . ?
N1 C1 C2 129.5(5) . . ?
N1 C1 C6 111.0(4) . . ?
C2 C1 C6 119.5(5) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C13 116.1(5) . . ?
C1 C2 C13 128.4(5) . . ?
C4 C3 C2 125.3(5) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C27 120.0(5) . . ?
C3 C4 C27 122.4(5) . . ?
C6 C5 C4 119.6(5) . . ?
C5 C6 C1 122.4(5) . . ?
C5 C6 C7 131.4(5) . . ?
C1 C6 C7 106.1(4) . . ?
C12 C7 C8 123.4(5) . . ?
C12 C7 C6 106.2(5) . . ?
C8 C7 C6 130.4(5) . . ?
C9 C8 C7 119.6(5) . . ?
C8 C9 C10 116.5(5) . . ?
C8 C9 C31 120.5(5) . . ?
C10 C9 C31 123.0(5) . . ?
C11 C10 C9 124.5(5) . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C35 119.3(5) . . ?
C12 C11 C35 123.1(5) . . ?
C7 C12 C11 118.5(5) . . ?
C7 C12 N1 112.3(5) . . ?
C11 C12 N1 129.2(5) . . ?
C18 C13 C14 116.4(5) . . ?
C18 C13 C2 119.5(5) . . ?
C14 C13 C2 123.7(5) . . ?
C15 C14 C13 122.0(6) . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 C19 123.2(5) . . ?
C16 C15 C19 117.6(5) . . ?
C17 C16 C15 122.4(5) . . ?
C16 C17 C18 116.8(5) . . ?
C16 C17 C23 120.0(5) . . ?
C18 C17 C23 123.1(5) . . ?
C17 C18 C13 123.2(5) . . ?
C20 C19 C22 108.3(5) . . ?
C20 C19 C21 109.2(5) . . ?
C22 C19 C21 109.6(5) . . ?
C20 C19 C15 111.2(5) . . ?
C22 C19 C15 109.7(5) . . ?
C21 C19 C15 108.8(5) . . ?
C17 C23 C26 112.3(6) . . ?
C17 C23 C25 107.8(5) . . ?
C26 C23 C25 110.4(7) . . ?
C17 C23 C24 111.3(6) . . ?
C26 C23 C24 107.6(6) . . ?
C25 C23 C24 107.5(6) . . ?
C29 C27 C4 109.7(5) . . ?
C29 C27 C28 109.3(5) . . ?
C4 C27 C28 112.2(5) . . ?
C29 C27 C30 110.0(6) . . ?
C4 C27 C30 109.1(5) . . ?
C28 C27 C30 106.5(6) . . ?
C32 C31 C33 108.2(5) . . ?
C32 C31 C9 109.8(5) . . ?
C33 C31 C9 112.4(5) . . ?
C32 C31 C34 109.8(5) . . ?
C33 C31 C34 108.4(5) . . ?
C9 C31 C34 108.2(5) . . ?
C36 C35 C40 120.1(5) . . ?
C36 C35 C11 122.5(5) . . ?
C40 C35 C11 117.0(5) . . ?
C35 C36 C37 120.2(5) . . ?
C38 C37 C36 117.9(5) . . ?
C38 C37 C41 122.4(5) . . ?
C36 C37 C41 119.7(5) . . ?
C39 C38 C37 123.0(5) . . ?
C38 C39 C40 117.4(5) . . ?
C38 C39 C45 120.4(5) . . ?
C40 C39 C45 122.2(5) . . ?
C39 C40 C35 121.2(5) . . ?
C42 C41 C44 108.8(6) . . ?
C42 C41 C43 109.5(6) . . ?
C44 C41 C43 108.9(6) . . ?
C42 C41 C37 107.8(5) . . ?
C44 C41 C37 111.8(5) . . ?
C43 C41 C37 110.0(5) . . ?
C46 C45 C39 112.3(5) . . ?
C46 C45 C48 107.6(6) . . ?
C39 C45 C48 108.0(5) . . ?
C46 C45 C47 109.8(5) . . ?
C39 C45 C47 109.1(5) . . ?
C48 C45 C47 109.9(5) . . ?
N2 C49 C51 121.4(5) . . ?
N2 C49 C50 123.4(5) . . ?
C51 C49 C50 115.2(5) . . ?
C49 C51 C52 117.7(5) . . ?
C49 C51 Al1 106.3(4) . . ?
C52 C51 Al1 114.3(4) . . ?
N3 C52 C53 122.2(5) . . ?
N3 C52 C51 121.7(5) . . ?
C53 C52 C51 116.1(5) . . ?
C59 C54 C55 122.6(6) . . ?
C59 C54 N2 118.4(6) . . ?
C55 C54 N2 118.8(6) . . ?
C54 C55 C56 116.4(7) . . ?
C54 C55 C60 123.1(6) . . ?
C56 C55 C60 120.4(7) . . ?
C57 C56 C55 123.9(7) . . ?
C58 C57 C56 117.3(6) . . ?
C58 C57 C61 121.4(8) . . ?
C56 C57 C61 121.1(8) . . ?
C57 C58 C59 123.8(7) . . ?
C54 C59 C58 116.0(7) . . ?
C54 C59 C62 124.5(6) . . ?
C58 C59 C62 119.5(7) . . ?
C64 C63 C68 120.6(6) . . ?
C64 C63 N3 120.9(5) . . ?
C68 C63 N3 118.4(5) . . ?
C63 C64 C65 117.9(6) . . ?
C63 C64 C69 121.7(6) . . ?
C65 C64 C69 120.4(6) . . ?
C66 C65 C64 122.3(7) . . ?
C67 C66 C65 118.6(7) . . ?
C67 C66 C70 120.6(7) . . ?
C65 C66 C70 120.8(7) . . ?
C66 C67 C68 122.5(6) . . ?
C67 C68 C63 118.0(6) . . ?
C67 C68 C71 121.7(6) . . ?
C63 C68 C71 120.3(6) . . ?
N4 C72 C74 122.5(5) . . ?
N4 C72 C73 121.9(5) . . ?
C74 C72 C73 115.6(5) . . ?
C72 C74 C75 117.4(5) . . ?
C72 C74 Al2 112.7(4) . . ?
C75 C74 Al2 108.6(4) . . ?
N5 C75 C76 122.3(6) . . ?
N5 C75 C74 122.8(6) . . ?
C76 C75 C74 114.8(5) . . ?
C78 C77 C82 121.9(6) . . ?
C78 C77 N4 118.3(6) . . ?
C82 C77 N4 119.6(6) . . ?
C79 C78 C77 118.2(7) . . ?
C79 C78 C83 121.5(7) . . ?
C77 C78 C83 120.2(6) . . ?
C80 C79 C78 121.9(7) . . ?
C79 C80 C81 118.5(7) . . ?
C79 C80 C84 120.5(8) . . ?
C81 C80 C84 121.0(8) . . ?
C82 C81 C80 123.6(7) . . ?
C81 C82 C77 115.9(7) . . ?
C81 C82 C85 120.7(6) . . ?
C77 C82 C85 123.4(6) . . ?
C91 C86 C87 120.5(6) . . ?
C91 C86 N5 121.6(6) . . ?
C87 C86 N5 117.7(5) . . ?
C88 C87 C86 116.5(6) . . ?
C88 C87 C92 121.9(6) . . ?
C86 C87 C92 121.6(6) . . ?
C87 C88 C89 124.2(7) . . ?
C90 C89 C88 117.1(6) . . ?
C90 C89 C93 121.8(7) . . ?
C88 C89 C93 121.0(7) . . ?
C89 C90 C91 122.7(6) . . ?
C86 C91 C90 118.9(6) . . ?
C86 C91 C94 122.5(6) . . ?
C90 C91 C94 118.7(6) . . ?
C96 C95 C100 119.5(5) . . ?
C96 C95 N6 131.1(6) . . ?
C100 C95 N6 109.2(5) . . ?
C95 C96 C97 114.9(6) . . ?
C95 C96 C107 128.4(6) . . ?
C97 C96 C107 116.4(6) . . ?
C98 C97 C96 126.2(7) . . ?
C99 C98 C97 117.8(6) . . ?
C99 C98 C121 127.4(8) . . ?
C97 C98 C121 114.5(8) . . ?
C99 C98 C221 117.7(8) . . ?
C97 C98 C221 124.5(8) . . ?
C98 C99 C100 119.1(6) . . ?
C99 C100 C95 122.5(6) . . ?
C99 C100 C101 128.9(6) . . ?
C95 C100 C101 108.4(5) . . ?
C102 C101 C106 123.3(6) . . ?
C102 C101 C100 131.7(6) . . ?
C106 C101 C100 104.9(5) . . ?
C101 C102 C103 121.9(6) . . ?
C102 C103 C104 114.6(6) . . ?
C102 C103 C225 115.6(10) . . ?
C104 C103 C225 129.6(10) . . ?
C102 C103 C125 124.3(6) . . ?
C104 C103 C125 121.0(6) . . ?
C103 C104 C105 125.9(6) . . ?
C104 C105 C106 117.0(5) . . ?
C104 C105 C129 115.7(5) . . ?
C106 C105 C129 126.8(6) . . ?
C101 C106 N6 112.3(5) . . ?
C101 C106 C105 117.0(6) . . ?
N6 C106 C105 130.6(5) . . ?
C112 C107 C108 118.1(7) . . ?
C112 C107 C96 119.0(6) . . ?
C108 C107 C96 122.4(6) . . ?
C109 C108 C107 120.6(7) . . ?
C110 C109 C108 118.3(7) . . ?
C110 C109 C113 119.1(7) . . ?
C108 C109 C113 122.6(7) . . ?
C111 C110 C109 123.1(8) . . ?
C110 C111 C112 117.3(7) . . ?
C110 C111 C217 117.8(10) . . ?
C112 C111 C217 124.7(10) . . ?
C110 C111 C117 123.4(9) . . ?
C112 C111 C117 119.1(9) . . ?
C111 C112 C107 122.5(7) . . ?
C114 C113 C116 108.2(7) . . ?
C114 C113 C109 111.9(7) . . ?
C116 C113 C109 108.2(7) . . ?
C114 C113 C115 109.0(7) . . ?
C116 C113 C115 109.0(8) . . ?
C109 C113 C115 110.5(7) . . ?
C119 C117 C118 109.9(13) . . ?
C119 C117 C111 113.2(12) . . ?
C118 C117 C111 104.7(12) . . ?
C119 C117 C120 104.2(11) . . ?
C118 C117 C120 113.3(12) . . ?
C111 C117 C120 111.8(14) . . ?
C219 C217 C218 110.2(15) . . ?
C219 C217 C111 109.1(16) . . ?
C218 C217 C111 111.9(15) . . ?
C219 C217 C220 104.7(13) . . ?
C218 C217 C220 112.5(14) . . ?
C111 C217 C220 108.0(19) . . ?
C124 C121 C122 109.3(12) . . ?
C124 C121 C98 102.9(12) . . ?
C122 C121 C98 116.1(12) . . ?
C124 C121 C123 107.9(13) . . ?
C122 C121 C123 112.3(14) . . ?
C98 C121 C123 107.8(11) . . ?
C224 C221 C222 108.8(10) . . ?
C224 C221 C98 116.8(10) . . ?
C222 C221 C98 106.8(10) . . ?
C224 C221 C223 106.3(12) . . ?
C222 C221 C223 112.7(12) . . ?
C98 C221 C223 105.6(9) . . ?
C128 C125 C103 115.3(7) . . ?
C128 C125 C127 108.8(7) . . ?
C103 C125 C127 108.4(7) . . ?
C128 C125 C126 105.3(8) . . ?
C103 C125 C126 108.1(7) . . ?
C127 C125 C126 111.0(8) . . ?
C103 C225 C228 106.0(16) . . ?
C103 C225 C227 119.0(17) . . ?
C228 C225 C227 108.1(13) . . ?
C103 C225 C226 105.2(15) . . ?
C228 C225 C226 107.0(14) . . ?
C227 C225 C226 110.9(14) . . ?
C130 C129 C134 119.3(5) . . ?
C130 C129 C105 120.5(5) . . ?
C134 C129 C105 119.1(5) . . ?
C129 C130 C131 120.5(6) . . ?
C132 C131 C130 117.5(6) . . ?
C132 C131 C135 121.5(6) . . ?
C130 C131 C135 121.0(6) . . ?
C131 C132 C133 124.6(6) . . ?
C134 C133 C132 116.4(5) . . ?
C134 C133 C139 122.6(6) . . ?
C132 C133 C139 120.9(6) . . ?
C134 C133 C239 119.4(15) . . ?
C132 C133 C239 123.5(15) . . ?
C133 C134 C129 121.6(6) . . ?
C138 C135 C136 110.6(6) . . ?
C138 C135 C137 109.5(6) . . ?
C136 C135 C137 107.4(6) . . ?
C138 C135 C131 109.6(6) . . ?
C136 C135 C131 112.5(5) . . ?
C137 C135 C131 107.1(6) . . ?
C141 C139 C142 108.6(7) . . ?
C141 C139 C140 111.0(7) . . ?
C142 C139 C140 105.0(7) . . ?
C141 C139 C133 111.5(7) . . ?
C142 C139 C133 113.1(7) . . ?
C140 C139 C133 107.4(6) . . ?
C241 C239 C242 108.1(16) . . ?
C241 C239 C240 111.3(16) . . ?
C242 C239 C240 105.1(15) . . ?
C241 C239 C133 111(3) . . ?
C242 C239 C133 112(3) . . ?
C240 C239 C133 109(3) . . ?

_refine_diff_density_max         3.122
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_RAl
_database_code_depnum_ccdc_archive 'CCDC 2108299'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

_vrf_PLAT308_AH-969-C-neu        
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)       Al1B Check 
RESPONSE: The Al(I) compound contains a singly ligated Al atom.
;
_vrf_PLAT088_AH-969-C-neu        
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.13 Note  
RESPONSE: Threefold disorder modelling of the whole molecule 
resulted in the low data/parameter ratio. 
Refinement is still stable due to SAME commands.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H64 Al N'
_chemical_formula_weight         681.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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'

_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                   12.0243(9)
_cell_length_b                   12.3868(15)
_cell_length_c                   14.3602(13)
_cell_angle_alpha                94.863(9)
_cell_angle_beta                 95.352(7)
_cell_angle_gamma                94.833(8)
_cell_volume                     2112.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13711
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      63.85

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.000
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.1498
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1465 frames, detector distance = 80 mm
;
_diffrn_reflns_number            24511
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         57.486
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8607
_reflns_number_gt                5486
_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       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_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)+(0.0737P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8607
_refine_ls_number_parameters     1405
_refine_ls_number_restraints     2067
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.919
_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 0.44323(5) 0.40883(5) 0.73265(5) 0.04413(19) Uani 0.7848(11) 1 d D . P A
1
N1 N 0.5969(3) 0.4595(3) 0.7290(5) 0.0302(7) Uani 0.7848(11) 1 d D . P A 1
C1 C 0.68706(16) 0.39583(15) 0.7178(2) 0.0285(4) Uani 0.7848(11) 1 d D . P A 1
C2 C 0.6839(2) 0.28225(18) 0.69397(15) 0.0308(5) Uani 0.7848(11) 1 d D . P A 1
C3 C 0.78337(16) 0.23718(17) 0.69078(15) 0.0318(6) Uani 0.7848(11) 1 d D . P A
1
H3 H 0.781139 0.160921 0.675028 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C4 C 0.88907(19) 0.29710(18) 0.7095(2) 0.0315(5) Uani 0.7848(11) 1 d D . P A 1
C5 C 0.8911(5) 0.4088(4) 0.7315(2) 0.0302(7) Uani 0.7848(11) 1 d D . P A 1
H5 H 0.961025 0.451810 0.743611 0.036 Uiso 0.7848(11) 1 calc R U P A 1
C6 C 0.79184(15) 0.45793(15) 0.73590(13) 0.0291(4) Uani 0.7848(11) 1 d D . P A
1
C7 C 0.7664(2) 0.5675(2) 0.76234(17) 0.0297(6) Uani 0.7848(11) 1 d D . P A 1
C8 C 0.8336(5) 0.6639(2) 0.7936(2) 0.0315(7) Uani 0.7848(11) 1 d D . P A 1
H8 H 0.912896 0.665361 0.795913 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C9 C 0.7846(4) 0.7570(4) 0.8211(6) 0.0321(7) Uani 0.7848(11) 1 d D . P A 1
C10 C 0.6669(2) 0.7518(2) 0.8168(2) 0.0328(8) Uani 0.7848(11) 1 d D . P A 1
H10 H 0.633207 0.815493 0.836144 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C11 C 0.5977(2) 0.6578(2) 0.78555(17) 0.0305(6) Uani 0.7848(11) 1 d D . P A 1
C12 C 0.6489(2) 0.5651(3) 0.7575(4) 0.0295(8) Uani 0.7848(11) 1 d D . P A 1
C13 C 0.57143(14) 0.21780(13) 0.67865(12) 0.0294(4) Uani 0.7848(11) 1 d D . P A
1
C14 C 0.50470(15) 0.21428(14) 0.59353(12) 0.0324(4) Uani 0.7848(11) 1 d D . P A
1
H14 H 0.530973 0.253915 0.544861 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C15 C 0.40038(17) 0.15404(16) 0.57807(14) 0.0314(5) Uani 0.7848(11) 1 d D . P A
1
C16 C 0.3615(6) 0.1014(2) 0.6520(2) 0.0327(7) Uani 0.7848(11) 1 d D . P A 1
H16 H 0.289328 0.062297 0.643371 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C17 C 0.42577(18) 0.10437(16) 0.73921(14) 0.0309(5) Uani 0.7848(11) 1 d D . P A
1
C18 C 0.5310(2) 0.16231(16) 0.7504(3) 0.0320(6) Uani 0.7848(11) 1 d D . P A 1
H18 H 0.576266 0.163993 0.808498 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C19 C 0.3339(3) 0.1491(3) 0.4810(2) 0.0369(7) Uani 0.7848(11) 1 d D . P A 1
C20 C 0.3100(2) 0.2628(2) 0.45778(18) 0.0479(6) Uani 0.7848(11) 1 d D . P A 1
H20A H 0.380507 0.309776 0.463392 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H20B H 0.260017 0.292587 0.501577 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H20C H 0.273875 0.259506 0.393392 0.072 Uiso 0.7848(11) 1 calc R U P A 1
C21 C 0.2226(3) 0.0785(2) 0.4754(3) 0.0521(8) Uani 0.7848(11) 1 d D . P A 1
H21A H 0.183530 0.076664 0.412216 0.078 Uiso 0.7848(11) 1 calc R U P A 1
H21B H 0.175851 0.109148 0.521536 0.078 Uiso 0.7848(11) 1 calc R U P A 1
H21C H 0.236881 0.004417 0.489025 0.078 Uiso 0.7848(11) 1 calc R U P A 1
C22 C 0.4038(2) 0.0982(2) 0.40696(16) 0.0503(6) Uani 0.7848(11) 1 d D . P A 1
H22A H 0.363314 0.096999 0.344358 0.075 Uiso 0.7848(11) 1 calc R U P A 1
H22B H 0.416374 0.023665 0.420419 0.075 Uiso 0.7848(11) 1 calc R U P A 1
H22C H 0.476207 0.141522 0.409025 0.075 Uiso 0.7848(11) 1 calc R U P A 1
C23 C 0.3831(3) 0.0471(3) 0.8213(2) 0.0362(7) Uani 0.7848(11) 1 d D . P A 1
C24 C 0.2631(3) -0.0010(3) 0.8030(3) 0.0490(8) Uani 0.7848(11) 1 d D . P A 1
H24A H 0.214757 0.056312 0.787802 0.073 Uiso 0.7848(11) 1 calc R U P A 1
H24B H 0.240305 -0.033091 0.859137 0.073 Uiso 0.7848(11) 1 calc R U P A 1
H24C H 0.256006 -0.057399 0.750139 0.073 Uiso 0.7848(11) 1 calc R U P A 1
C25 C 0.4583(3) -0.0429(3) 0.8419(3) 0.0661(8) Uani 0.7848(11) 1 d D . P A 1
H25A H 0.449248 -0.098575 0.788339 0.099 Uiso 0.7848(11) 1 calc R U P A 1
H25B H 0.437276 -0.075889 0.898166 0.099 Uiso 0.7848(11) 1 calc R U P A 1
H25C H 0.536743 -0.012173 0.852389 0.099 Uiso 0.7848(11) 1 calc R U P A 1
C26 C 0.3899(2) 0.1310(2) 0.90879(17) 0.0654(8) Uani 0.7848(11) 1 d D . P A 1
H26A H 0.468250 0.159326 0.926663 0.098 Uiso 0.7848(11) 1 calc R U P A 1
H26B H 0.360462 0.095497 0.961019 0.098 Uiso 0.7848(11) 1 calc R U P A 1
H26C H 0.345308 0.191096 0.893915 0.098 Uiso 0.7848(11) 1 calc R U P A 1
C27 C 0.9978(3) 0.2433(3) 0.7107(3) 0.0349(8) Uani 0.7848(11) 1 d D . P A 1
C28 C 0.9828(4) 0.1290(2) 0.6601(3) 0.0448(9) Uani 0.7848(11) 1 d D . P A 1
H28A H 0.954898 0.132573 0.594154 0.067 Uiso 0.7848(11) 1 calc R U P A 1
H28B H 0.928707 0.083393 0.690136 0.067 Uiso 0.7848(11) 1 calc R U P A 1
H28C H 1.055014 0.097662 0.663353 0.067 Uiso 0.7848(11) 1 calc R U P A 1
C29 C 1.0412(4) 0.2366(4) 0.8147(2) 0.0564(8) Uani 0.7848(11) 1 d D . P A 1
H29A H 1.113856 0.206048 0.817960 0.085 Uiso 0.7848(11) 1 calc R U P A 1
H29B H 0.987337 0.189879 0.843954 0.085 Uiso 0.7848(11) 1 calc R U P A 1
H29C H 1.049848 0.309711 0.847936 0.085 Uiso 0.7848(11) 1 calc R U P A 1
C30 C 1.0880(3) 0.3091(2) 0.6645(3) 0.0512(7) Uani 0.7848(11) 1 d D . P A 1
H30A H 1.107377 0.379936 0.700737 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H30B H 1.059083 0.320093 0.600189 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H30C H 1.154970 0.269376 0.662975 0.077 Uiso 0.7848(11) 1 calc R U P A 1
C31 C 0.8600(3) 0.8608(3) 0.8615(4) 0.0353(9) Uani 0.7848(11) 1 d D . P A 1
C32 C 0.9046(3) 0.8441(5) 0.9625(3) 0.0479(10) Uani 0.7848(11) 1 d D . P A 1
H32A H 0.947196 0.780105 0.961976 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H32B H 0.841403 0.833146 1.000197 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H32C H 0.953512 0.908516 0.989716 0.072 Uiso 0.7848(11) 1 calc R U P A 1
C33 C 0.9616(2) 0.8783(4) 0.8049(2) 0.0455(9) Uani 0.7848(11) 1 d D . P A 1
H33A H 0.935287 0.880773 0.738492 0.068 Uiso 0.7848(11) 1 calc R U P A 1
H33B H 1.008852 0.818170 0.811421 0.068 Uiso 0.7848(11) 1 calc R U P A 1
H33C H 1.005198 0.947107 0.828736 0.068 Uiso 0.7848(11) 1 calc R U P A 1
C34 C 0.7971(6) 0.9629(5) 0.8626(5) 0.0471(11) Uani 0.7848(11) 1 d D . P A 1
H34A H 0.766282 0.972557 0.798520 0.071 Uiso 0.7848(11) 1 calc R U P A 1
H34B H 0.848876 1.026420 0.887186 0.071 Uiso 0.7848(11) 1 calc R U P A 1
H34C H 0.735862 0.955265 0.902701 0.071 Uiso 0.7848(11) 1 calc R U P A 1
C35 C 0.47256(16) 0.65144(14) 0.78453(13) 0.0295(4) Uani 0.7848(11) 1 d D . P A
1
C36 C 0.4232(3) 0.6365(3) 0.8660(3) 0.0367(10) Uani 0.7848(11) 1 d D . P A 1
H36 H 0.469485 0.633543 0.922929 0.044 Uiso 0.7848(11) 1 calc R U P A 1
C37 C 0.30644(17) 0.62560(18) 0.86663(14) 0.0356(5) Uani 0.7848(11) 1 d D . P A
1
C38 C 0.2402(3) 0.63056(19) 0.78151(15) 0.0355(5) Uani 0.7848(11) 1 d D . P A 1
H38 H 0.160798 0.623588 0.780670 0.043 Uiso 0.7848(11) 1 calc R U P A 1
C39 C 0.28802(15) 0.64545(15) 0.69820(12) 0.0324(4) Uani 0.7848(11) 1 d D . P A
1
C40 C 0.40452(15) 0.65437(14) 0.70102(12) 0.0322(4) Uani 0.7848(11) 1 d D . P A
1
H40 H 0.438405 0.662654 0.644561 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C41 C 0.2542(7) 0.5985(5) 0.9566(5) 0.0423(12) Uani 0.510(3) 1 d D U P B 5
C42 C 0.2904(4) 0.4914(4) 0.9891(3) 0.0680(12) Uani 0.510(3) 1 d D U P B 5
H42A H 0.372495 0.495334 0.998197 0.102 Uiso 0.510(3) 1 calc R U P B 5
H42B H 0.262086 0.431577 0.941538 0.102 Uiso 0.510(3) 1 calc R U P B 5
H42C H 0.259889 0.478555 1.048590 0.102 Uiso 0.510(3) 1 calc R U P B 5
C43 C 0.2990(7) 0.6854(6) 1.0369(5) 0.068(2) Uani 0.510(3) 1 d D U P B 5
H43A H 0.258335 0.674003 1.091891 0.102 Uiso 0.510(3) 1 calc R U P B 5
H43B H 0.288076 0.757760 1.016947 0.081 Uiso 0.510(3) 1 calc R U P B 5
H43C H 0.379128 0.679791 1.053306 0.102 Uiso 0.510(3) 1 calc R U P B 5
C44 C 0.1255(6) 0.5907(6) 0.9467(7) 0.0531(16) Uani 0.510(3) 1 d D U P B 5
H44A H 0.100115 0.658320 0.925135 0.080 Uiso 0.510(3) 1 calc R U P B 5
H44B H 0.098373 0.579421 1.007757 0.080 Uiso 0.510(3) 1 calc R U P B 5
H44C H 0.095873 0.529420 0.901023 0.080 Uiso 0.510(3) 1 calc R U P B 5
C41D C 0.2555(11) 0.6245(9) 0.9597(10) 0.0423(12) Uani 0.274(3) 1 d D U P C 6
C42D C 0.3293(8) 0.5728(10) 1.0318(6) 0.078(2) Uani 0.274(3) 1 d D U P C 6
H42G H 0.350005 0.503319 1.003717 0.117 Uiso 0.274(3) 1 calc R U P C 6
H42H H 0.288119 0.560003 1.086197 0.117 Uiso 0.274(3) 1 calc R U P C 6
H42I H 0.397277 0.621530 1.051940 0.117 Uiso 0.274(3) 1 calc R U P C 6
C43D C 0.2429(11) 0.7413(8) 1.0022(9) 0.069(3) Uani 0.274(3) 1 d D U P C 6
H43G H 0.317209 0.781437 1.016207 0.104 Uiso 0.274(3) 1 calc R U P C 6
H43H H 0.206351 0.737939 1.060243 0.083 Uiso 0.274(3) 1 calc R U P C 6
H43I H 0.197179 0.778514 0.957160 0.104 Uiso 0.274(3) 1 calc R U P C 6
C44D C 0.1404(11) 0.5586(12) 0.9454(15) 0.072(4) Uani 0.274(3) 1 d D U P C 6
H44G H 0.108592 0.557271 1.005683 0.108 Uiso 0.274(3) 1 calc R U P C 6
H44H H 0.148897 0.484046 0.920190 0.108 Uiso 0.274(3) 1 calc R U P C 6
H44I H 0.090230 0.592417 0.901052 0.108 Uiso 0.274(3) 1 calc R U P C 6
C45 C 0.2162(2) 0.6527(2) 0.60457(19) 0.0382(7) Uani 0.7848(11) 1 d D . P A 1
C46 C 0.2397(3) 0.7647(3) 0.5711(2) 0.0512(8) Uani 0.7848(11) 1 d D . P A 1
H46A H 0.320520 0.780054 0.568421 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H46B H 0.213247 0.819591 0.614914 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H46C H 0.200327 0.766578 0.508448 0.077 Uiso 0.7848(11) 1 calc R U P A 1
C47 C 0.0893(3) 0.6348(5) 0.6130(4) 0.0604(13) Uani 0.7848(11) 1 d D . P A 1
H47A H 0.047736 0.640837 0.551961 0.091 Uiso 0.7848(11) 1 calc R U P A 1
H47B H 0.068193 0.689945 0.659525 0.091 Uiso 0.7848(11) 1 calc R U P A 1
H47C H 0.071290 0.562189 0.633008 0.091 Uiso 0.7848(11) 1 calc R U P A 1
C48 C 0.2464(2) 0.56690(19) 0.53102(15) 0.0541(6) Uani 0.7848(11) 1 d D . P A 1
H48A H 0.200558 0.571035 0.471563 0.081 Uiso 0.7848(11) 1 calc R U P A 1
H48B H 0.232226 0.494462 0.552510 0.081 Uiso 0.7848(11) 1 calc R U P A 1
H48C H 0.325986 0.580024 0.521709 0.081 Uiso 0.7848(11) 1 calc R U P A 1
Al1B Al 0.6313(4) 0.3224(3) 0.6913(3) 0.0542(11) Uani 0.1648(10) 1 d D . P D 2
N1B N 0.5942(15) 0.4616(14) 0.742(3) 0.0302(7) Uani 0.1648(10) 1 d D U P D 2
C1B C 0.6689(13) 0.5572(12) 0.761(2) 0.027(2) Uani 0.1648(10) 1 d D U P D 2
C2B C 0.7787(9) 0.5740(8) 0.7335(8) 0.024(2) Uani 0.1648(10) 1 d D U P D 2
C3B C 0.8374(12) 0.6717(10) 0.7642(9) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H3B H 0.912020 0.683064 0.748129 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C4B C 0.7958(16) 0.7566(19) 0.818(3) 0.031(3) Uani 0.1648(10) 1 d D U P D 2
C5B C 0.6861(10) 0.7391(10) 0.8401(10) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H5B H 0.654362 0.795007 0.875371 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C6B C 0.6219(7) 0.6411(8) 0.8117(8) 0.027(2) Uani 0.1648(10) 1 d D U P D 2
C7B C 0.5126(6) 0.5954(6) 0.8299(6) 0.0328(15) Uani 0.1648(10) 1 d D U P D 2
C8B C 0.4315(11) 0.6345(12) 0.8855(13) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H8B H 0.441211 0.706972 0.914446 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C9B C 0.3374(7) 0.5664(7) 0.8977(6) 0.0342(17) Uani 0.1648(10) 1 d D U P D 2
C10B C 0.3245(7) 0.4608(6) 0.8517(6) 0.0328(18) Uani 0.1648(10) 1 d D U P D 2
H10B H 0.259849 0.414249 0.859797 0.039 Uiso 0.1648(10) 1 calc R U P D 2
C11B C 0.4016(6) 0.4218(6) 0.7956(6) 0.0336(16) Uani 0.1648(10) 1 d D U P D 2
C12B C 0.4981(6) 0.4900(5) 0.7843(5) 0.0298(15) Uani 0.1648(10) 1 d D U P D 2
C13B C 0.8237(7) 0.4831(6) 0.6769(5) 0.0331(17) Uani 0.1648(10) 1 d D U P D 2
C14B C 0.7946(7) 0.4644(6) 0.5794(5) 0.0373(17) Uani 0.1648(10) 1 d D U P D 2
H14B H 0.748200 0.511558 0.548451 0.045 Uiso 0.1648(10) 1 calc R U P D 2
C15B C 0.8329(7) 0.3783(6) 0.5281(5) 0.0395(17) Uani 0.1648(10) 1 d D U P D 2
C16B C 0.9008(7) 0.3112(7) 0.5760(5) 0.0371(17) Uani 0.1648(10) 1 d D U P D 2
H16B H 0.929392 0.253231 0.540760 0.044 Uiso 0.1648(10) 1 calc R U P D 2
C17B C 0.9294(8) 0.3245(8) 0.6739(6) 0.0393(19) Uani 0.1648(10) 1 d D U P D 2
C18B C 0.892(3) 0.414(2) 0.7217(11) 0.035(3) Uani 0.1648(10) 1 d D U P D 2
H18B H 0.912617 0.427959 0.787330 0.042 Uiso 0.1648(10) 1 calc R U P D 2
C19B C 0.8092(11) 0.3593(10) 0.4203(6) 0.053(3) Uani 0.1648(10) 1 d D U P D 2
C20B C 0.7242(10) 0.4307(9) 0.3824(7) 0.067(3) Uani 0.1648(10) 1 d D U P D 2
H20D H 0.659287 0.426552 0.418868 0.101 Uiso 0.1648(10) 1 calc R U P D 2
H20E H 0.700098 0.406097 0.316436 0.101 Uiso 0.1648(10) 1 calc R U P D 2
H20F H 0.757895 0.506072 0.387283 0.101 Uiso 0.1648(10) 1 calc R U P D 2
C21B C 0.9180(16) 0.381(2) 0.3743(15) 0.056(4) Uani 0.1648(10) 1 d D U P D 2
H21D H 0.910435 0.341869 0.311469 0.084 Uiso 0.1648(10) 1 calc R U P D 2
H21E H 0.980508 0.355657 0.412790 0.084 Uiso 0.1648(10) 1 calc R U P D 2
H21F H 0.932511 0.459187 0.369294 0.084 Uiso 0.1648(10) 1 calc R U P D 2
C22B C 0.7673(19) 0.2393(11) 0.3921(10) 0.071(5) Uani 0.1648(10) 1 d D U P D 2
H22D H 0.803065 0.193689 0.436360 0.106 Uiso 0.1648(10) 1 calc R U P D 2
H22E H 0.786321 0.218266 0.328574 0.106 Uiso 0.1648(10) 1 calc R U P D 2
H22F H 0.685699 0.229497 0.393222 0.106 Uiso 0.1648(10) 1 calc R U P D 2
C23B C 1.0092(11) 0.2497(12) 0.7203(11) 0.050(4) Uani 0.1648(10) 1 d D U P D 2
C24B C 0.990(2) 0.1339(13) 0.678(2) 0.078(6) Uani 0.1648(10) 1 d D U P D 2
H24D H 0.913871 0.104208 0.686303 0.117 Uiso 0.1648(10) 1 calc R U P D 2
H24E H 1.044597 0.090475 0.708291 0.117 Uiso 0.1648(10) 1 calc R U P D 2
H24F H 0.998894 0.131364 0.610326 0.117 Uiso 0.1648(10) 1 calc R U P D 2
C25B C 1.1310(10) 0.2910(13) 0.7108(12) 0.076(4) Uani 0.1648(10) 1 d D U P D 2
H25D H 1.147599 0.274662 0.645826 0.115 Uiso 0.1648(10) 1 calc R U P D 2
H25E H 1.181547 0.255022 0.753082 0.115 Uiso 0.1648(10) 1 calc R U P D 2
H25F H 1.141749 0.369884 0.727322 0.115 Uiso 0.1648(10) 1 calc R U P D 2
C26B C 0.9901(14) 0.2485(18) 0.8256(10) 0.082(5) Uani 0.1648(10) 1 d D U P D 2
H26D H 1.029974 0.190834 0.852589 0.123 Uiso 0.1648(10) 1 calc R U P D 2
H26E H 0.909672 0.234839 0.831402 0.123 Uiso 0.1648(10) 1 calc R U P D 2
H26F H 1.018527 0.318976 0.859235 0.123 Uiso 0.1648(10) 1 calc R U P D 2
C27B C 0.8652(15) 0.8598(14) 0.8607(17) 0.041(4) Uani 0.1648(10) 1 d D U P D 2
C28B C 0.9787(15) 0.876(2) 0.8235(15) 0.0479(10) Uani 0.1648(10) 1 d D U P D 2
H28D H 1.027158 0.822487 0.847624 0.072 Uiso 0.1648(10) 1 calc R U P D 2
H28E H 1.013154 0.949468 0.844179 0.072 Uiso 0.1648(10) 1 calc R U P D 2
H28F H 0.969239 0.865675 0.754733 0.072 Uiso 0.1648(10) 1 calc R U P D 2
C29B C 0.882(2) 0.851(2) 0.9680(17) 0.0455(9) Uani 0.1648(10) 1 d D U P D 2
H29D H 0.917569 0.784219 0.979910 0.068 Uiso 0.1648(10) 1 calc R U P D 2
H29E H 0.809386 0.848567 0.993477 0.068 Uiso 0.1648(10) 1 calc R U P D 2
H29F H 0.930617 0.914117 0.998327 0.068 Uiso 0.1648(10) 1 calc R U P D 2
C30B C 0.805(3) 0.963(2) 0.846(2) 0.0471(11) Uani 0.1648(10) 1 d D U P D 2
H30D H 0.771472 0.959026 0.780617 0.071 Uiso 0.1648(10) 1 calc R U P D 2
H30E H 0.858392 1.027114 0.859702 0.071 Uiso 0.1648(10) 1 calc R U P D 2
H30F H 0.745145 0.966849 0.888060 0.071 Uiso 0.1648(10) 1 calc R U P D 2
C31B C 0.2493(11) 0.6018(12) 0.9634(10) 0.045(4) Uani 0.1648(10) 1 d D U P D 2
C32B C 0.2248(16) 0.5114(13) 1.0285(11) 0.100(4) Uani 0.1648(10) 1 d D U P D 2
H32D H 0.161139 0.461457 0.999413 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H32E H 0.206651 0.544305 1.089098 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H32F H 0.291043 0.471214 1.038364 0.150 Uiso 0.1648(10) 1 calc R U P D 2
C33B C 0.1349(12) 0.6065(18) 0.9057(12) 0.086(5) Uani 0.1648(10) 1 d D U P D 2
H33D H 0.144148 0.655007 0.855939 0.130 Uiso 0.1648(10) 1 calc R U P D 2
H33E H 0.081294 0.634188 0.947117 0.130 Uiso 0.1648(10) 1 calc R U P D 2
H33F H 0.106718 0.533348 0.877563 0.130 Uiso 0.1648(10) 1 calc R U P D 2
C34B C 0.2797(19) 0.7121(13) 1.0187(14) 0.051(5) Uani 0.1648(10) 1 d D U P D 2
H34D H 0.255617 0.769482 0.980584 0.077 Uiso 0.1648(10) 1 calc R U P D 2
H34E H 0.361109 0.723189 1.034950 0.077 Uiso 0.1648(10) 1 calc R U P D 2
H34F H 0.241996 0.714772 1.076408 0.077 Uiso 0.1648(10) 1 calc R U P D 2
C35B C 0.3878(7) 0.3094(6) 0.7463(5) 0.0350(18) Uani 0.1648(10) 1 d D U P D 2
C36B C 0.3864(8) 0.2214(6) 0.8006(8) 0.0376(19) Uani 0.1648(10) 1 d D U P D 2
H36B H 0.392712 0.234894 0.867082 0.045 Uiso 0.1648(10) 1 calc R U P D 2
C37B C 0.3758(10) 0.1138(7) 0.7602(7) 0.041(2) Uani 0.1648(10) 1 d D U P D 2
C38B C 0.366(3) 0.0954(11) 0.6622(9) 0.035(3) Uani 0.1648(10) 1 d D U P D 2
H38B H 0.359524 0.022807 0.633749 0.042 Uiso 0.1648(10) 1 calc R U P D 2
C39B C 0.3652(9) 0.1809(7) 0.6057(6) 0.037(2) Uani 0.1648(10) 1 d D U P D 2
C40B C 0.3789(7) 0.2879(6) 0.6491(5) 0.0341(17) Uani 0.1648(10) 1 d D U P D 2
H40B H 0.382051 0.347049 0.611120 0.041 Uiso 0.1648(10) 1 calc R U P D 2
C41B C 0.3684(13) 0.0201(10) 0.8232(9) 0.050(4) Uani 0.1648(10) 1 d D U P D 2
C42B C 0.4109(13) 0.0540(11) 0.9256(8) 0.073(3) Uani 0.1648(10) 1 d D U P D 2
H42D H 0.360747 0.103591 0.953008 0.109 Uiso 0.1648(10) 1 calc R U P D 2
H42E H 0.486717 0.091021 0.929327 0.109 Uiso 0.1648(10) 1 calc R U P D 2
H42F H 0.412504 -0.010603 0.960445 0.109 Uiso 0.1648(10) 1 calc R U P D 2
C43B C 0.4405(13) -0.0683(12) 0.7867(10) 0.061(3) Uani 0.1648(10) 1 d D U P D 2
H43D H 0.417929 -0.088860 0.719806 0.091 Uiso 0.1648(10) 1 calc R U P D 2
H43E H 0.429782 -0.132323 0.821754 0.073 Uiso 0.1648(10) 1 calc R U P D 2
H43F H 0.519786 -0.040060 0.795449 0.091 Uiso 0.1648(10) 1 calc R U P D 2
C44B C 0.2467(13) -0.0285(18) 0.8172(15) 0.065(4) Uani 0.1648(10) 1 d D U P D 2
H44D H 0.198713 0.029010 0.833432 0.098 Uiso 0.1648(10) 1 calc R U P D 2
H44E H 0.240264 -0.084485 0.861186 0.098 Uiso 0.1648(10) 1 calc R U P D 2
H44F H 0.222880 -0.061166 0.753119 0.098 Uiso 0.1648(10) 1 calc R U P D 2
C45B C 0.3464(15) 0.1622(13) 0.4981(8) 0.060(4) Uani 0.1648(10) 1 d D U P D 2
C46B C 0.4102(17) 0.0718(13) 0.4582(14) 0.105(5) Uani 0.1648(10) 1 d D U P D 2
H46D H 0.397510 0.065271 0.389501 0.157 Uiso 0.1648(10) 1 calc R U P D 2
H46E H 0.383918 0.003053 0.481584 0.157 Uiso 0.1648(10) 1 calc R U P D 2
H46F H 0.490513 0.088543 0.477813 0.157 Uiso 0.1648(10) 1 calc R U P D 2
C47B C 0.3809(18) 0.2613(12) 0.4453(11) 0.100(5) Uani 0.1648(10) 1 d D U P D 2
H47D H 0.459958 0.286006 0.464223 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H47E H 0.334337 0.320209 0.460797 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H47F H 0.370236 0.240461 0.377490 0.150 Uiso 0.1648(10) 1 calc R U P D 2
C48B C 0.2221(14) 0.1267(16) 0.4790(16) 0.096(5) Uani 0.1648(10) 1 d D U P D 2
H48D H 0.183257 0.154321 0.531835 0.144 Uiso 0.1648(10) 1 calc R U P D 2
H48E H 0.210574 0.047031 0.471285 0.144 Uiso 0.1648(10) 1 calc R U P D 2
H48F H 0.191944 0.155748 0.421411 0.144 Uiso 0.1648(10) 1 calc R U P D 2
Al1C Al 0.5504(13) 0.6056(10) 0.7684(9) 0.061(4) Uani 0.0504(10) 1 d D . P E 3
N1C N 0.583(3) 0.4582(11) 0.740(6) 0.0302(7) Uani 0.0504(10) 1 d D U P E 3
C1C C 0.5207(12) 0.3603(11) 0.7529(18) 0.033(2) Uani 0.0504(10) 1 d D U P E 3
C2C C 0.4085(13) 0.3448(12) 0.7766(17) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C3C C 0.3706(19) 0.2433(14) 0.797(3) 0.036(3) Uani 0.0504(10) 1 d D U P E 3
H3C H 0.298175 0.234782 0.818387 0.044 Uiso 0.0504(10) 1 calc R U P E 3
C4C C 0.4300(17) 0.1501(14) 0.7891(19) 0.040(3) Uani 0.0504(10) 1 d D U P E 3
C5C C 0.536(3) 0.1662(17) 0.758(5) 0.035(4) Uani 0.0504(10) 1 d D U P E 3
H5C H 0.579580 0.105984 0.750735 0.042 Uiso 0.0504(10) 1 calc R U P E 3
C6C C 0.5800(13) 0.2681(11) 0.7379(19) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C7C C 0.6926(13) 0.3118(13) 0.726(2) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
C8C C 0.7903(16) 0.2600(16) 0.712(3) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
H8C H 0.789627 0.183204 0.711454 0.037 Uiso 0.0504(10) 1 calc R U P E 3
C9C C 0.8878(17) 0.3234(16) 0.700(4) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C10C C 0.8830(16) 0.4364(15) 0.702(3) 0.032(4) Uani 0.0504(10) 1 d D U P E 3
H10C H 0.950819 0.480237 0.697854 0.038 Uiso 0.0504(10) 1 calc R U P E 3
C11C C 0.7863(14) 0.4882(12) 0.709(2) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C12C C 0.6865(17) 0.4223(12) 0.714(3) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
C13C C 0.3437(18) 0.4432(15) 0.7835(12) 0.040(3) Uani 0.0504(10) 1 d D U P E 3
C14C C 0.325(3) 0.492(2) 0.8720(12) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H14C H 0.352573 0.460842 0.926924 0.051 Uiso 0.0504(10) 1 calc R U P E 3
C15C C 0.267(2) 0.5835(19) 0.8809(12) 0.044(4) Uani 0.0504(10) 1 d D U P E 3
C16C C 0.246(5) 0.637(3) 0.8001(13) 0.043(4) Uani 0.0504(10) 1 d D U P E 3
H16C H 0.229188 0.710580 0.806522 0.052 Uiso 0.0504(10) 1 calc R U P E 3
C17C C 0.249(2) 0.5850(18) 0.7096(11) 0.044(4) Uani 0.0504(10) 1 d D U P E 3
C18C C 0.305(2) 0.4909(17) 0.7040(12) 0.045(4) Uani 0.0504(10) 1 d D U P E 3
H18C H 0.316646 0.458171 0.643891 0.054 Uiso 0.0504(10) 1 calc R U P E 3
C19C C 0.226(2) 0.6222(18) 0.9748(13) 0.045(5) Uani 0.0504(10) 1 d D U P E 3
C20C C 0.187(3) 0.735(2) 0.971(2) 0.057(6) Uani 0.0504(10) 1 d D U P E 3
H20R H 0.136944 0.737093 0.913541 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H20S H 0.251945 0.788218 0.971862 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H20T H 0.146320 0.752156 1.025872 0.085 Uiso 0.0504(10) 1 calc R U P E 3
C21C C 0.317(3) 0.625(4) 1.0576(18) 0.056(7) Uani 0.0504(10) 1 d D U P E 3
H21R H 0.326025 0.550670 1.073332 0.084 Uiso 0.0504(10) 1 calc R U P E 3
H21S H 0.294026 0.667833 1.112089 0.084 Uiso 0.0504(10) 1 calc R U P E 3
H21T H 0.387688 0.658417 1.040362 0.084 Uiso 0.0504(10) 1 calc R U P E 3
C22C C 0.129(3) 0.543(3) 0.998(2) 0.059(6) Uani 0.0504(10) 1 d D U P E 3
H22R H 0.057431 0.573532 0.983904 0.088 Uiso 0.0504(10) 1 calc R U P E 3
H22S H 0.138813 0.530838 1.064644 0.088 Uiso 0.0504(10) 1 calc R U P E 3
H22T H 0.128666 0.473162 0.959792 0.088 Uiso 0.0504(10) 1 calc R U P E 3
C23C C 0.203(2) 0.6319(18) 0.6197(14) 0.056(5) Uani 0.0504(10) 1 d D U P E 3
C24C C 0.133(3) 0.725(2) 0.634(2) 0.071(7) Uani 0.0504(10) 1 d D U P E 3
H24R H 0.061730 0.709866 0.594675 0.106 Uiso 0.0504(10) 1 calc R U P E 3
H24S H 0.173130 0.791751 0.616798 0.106 Uiso 0.0504(10) 1 calc R U P E 3
H24T H 0.119104 0.735156 0.700264 0.106 Uiso 0.0504(10) 1 calc R U P E 3
C25C C 0.302(3) 0.669(3) 0.567(2) 0.078(7) Uani 0.0504(10) 1 d D U P E 3
H25R H 0.372675 0.657821 0.603549 0.116 Uiso 0.0504(10) 1 calc R U P E 3
H25S H 0.300648 0.746987 0.558774 0.116 Uiso 0.0504(10) 1 calc R U P E 3
H25T H 0.296891 0.627625 0.505652 0.116 Uiso 0.0504(10) 1 calc R U P E 3
C26C C 0.127(3) 0.540(2) 0.558(2) 0.083(8) Uani 0.0504(10) 1 d D U P E 3
H26R H 0.128628 0.472257 0.587963 0.124 Uiso 0.0504(10) 1 calc R U P E 3
H26S H 0.154284 0.530261 0.495848 0.124 Uiso 0.0504(10) 1 calc R U P E 3
H26T H 0.049905 0.560827 0.551022 0.124 Uiso 0.0504(10) 1 calc R U P E 3
C27C C 0.404(2) 0.0471(15) 0.8366(17) 0.057(5) Uani 0.0504(10) 1 d D U P E 3
C28C C 0.328(3) 0.060(3) 0.915(2) 0.071(6) Uani 0.0504(10) 1 d D U P E 3
H28R H 0.372882 0.067997 0.975615 0.107 Uiso 0.0504(10) 1 calc R U P E 3
H28S H 0.273323 -0.003716 0.910809 0.107 Uiso 0.0504(10) 1 calc R U P E 3
H28T H 0.287817 0.125497 0.907628 0.107 Uiso 0.0504(10) 1 calc R U P E 3
C29C C 0.518(2) 0.015(3) 0.881(3) 0.072(6) Uani 0.0504(10) 1 d D U P E 3
H29R H 0.505998 -0.024560 0.935849 0.108 Uiso 0.0504(10) 1 calc R U P E 3
H29S H 0.568923 0.080854 0.900079 0.108 Uiso 0.0504(10) 1 calc R U P E 3
H29T H 0.551602 -0.031565 0.834519 0.108 Uiso 0.0504(10) 1 calc R U P E 3
C30C C 0.352(4) -0.051(2) 0.769(2) 0.082(7) Uani 0.0504(10) 1 d D U P E 3
H30R H 0.367070 -0.038527 0.704705 0.123 Uiso 0.0504(10) 1 calc R U P E 3
H30S H 0.270776 -0.059934 0.772500 0.123 Uiso 0.0504(10) 1 calc R U P E 3
H30T H 0.385017 -0.116827 0.786866 0.123 Uiso 0.0504(10) 1 calc R U P E 3
C31C C 1.0003(17) 0.271(2) 0.704(2) 0.042(5) Uani 0.0504(10) 1 d D U P E 3
C32C C 1.090(2) 0.353(3) 0.673(3) 0.043(6) Uani 0.0504(10) 1 d D U P E 3
H32R H 1.116343 0.408004 0.724884 0.065 Uiso 0.0504(10) 1 calc R U P E 3
H32S H 1.057813 0.388717 0.619334 0.065 Uiso 0.0504(10) 1 calc R U P E 3
H32T H 1.153551 0.314521 0.653584 0.065 Uiso 0.0504(10) 1 calc R U P E 3
C33C C 0.993(3) 0.170(2) 0.632(3) 0.052(6) Uani 0.0504(10) 1 d D U P E 3
H33R H 1.061568 0.133305 0.641043 0.078 Uiso 0.0504(10) 1 calc R U P E 3
H33S H 0.984805 0.192925 0.568071 0.078 Uiso 0.0504(10) 1 calc R U P E 3
H33T H 0.928025 0.120524 0.641130 0.078 Uiso 0.0504(10) 1 calc R U P E 3
C34C C 1.039(5) 0.236(5) 0.800(3) 0.0564(8) Uani 0.0504(10) 1 d D U P E 3
H34R H 1.030879 0.295009 0.848309 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H34S H 1.117635 0.221265 0.801534 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H34T H 0.992725 0.170745 0.811100 0.085 Uiso 0.0504(10) 1 calc R U P E 3
C35C C 0.782(2) 0.6083(11) 0.7066(15) 0.040(4) Uani 0.0504(10) 1 d D U P E 3
C36C C 0.723(2) 0.6520(13) 0.6332(14) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H36C H 0.687004 0.604559 0.581859 0.050 Uiso 0.0504(10) 1 calc R U P E 3
C37C C 0.716(2) 0.7648(14) 0.6329(13) 0.048(4) Uani 0.0504(10) 1 d D U P E 3
C38C C 0.762(2) 0.8315(14) 0.7135(14) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H38C H 0.758922 0.907975 0.714549 0.050 Uiso 0.0504(10) 1 calc R U P E 3
C39C C 0.811(3) 0.7884(17) 0.7922(15) 0.043(4) Uani 0.0504(10) 1 d D U P E 3
C40C C 0.829(8) 0.679(2) 0.784(4) 0.040(4) Uani 0.0504(10) 1 d D U P E 3
H40C H 0.874961 0.650731 0.832205 0.047 Uiso 0.0504(10) 1 calc R U P E 3
C41C C 0.6606(19) 0.7980(19) 0.5398(13) 0.067(6) Uani 0.0504(10) 1 d D U P E 3
C42C C 0.685(3) 0.919(2) 0.530(2) 0.076(7) Uani 0.0504(10) 1 d D U P E 3
H42R H 0.669344 0.960363 0.588216 0.114 Uiso 0.0504(10) 1 calc R U P E 3
H42S H 0.636571 0.939131 0.477181 0.114 Uiso 0.0504(10) 1 calc R U P E 3
H42T H 0.763547 0.934154 0.520067 0.114 Uiso 0.0504(10) 1 calc R U P E 3
C43C C 0.5317(19) 0.776(3) 0.535(2) 0.080(7) Uani 0.0504(10) 1 d D U P E 3
H43R H 0.507993 0.705112 0.500071 0.120 Uiso 0.0504(10) 1 calc R U P E 3
H43S H 0.496476 0.833090 0.502836 0.096 Uiso 0.0504(10) 1 calc R U P E 3
H43T H 0.508991 0.776020 0.598683 0.120 Uiso 0.0504(10) 1 calc R U P E 3
C44C C 0.700(3) 0.732(3) 0.4557(15) 0.091(7) Uani 0.0504(10) 1 d D U P E 3
H44R H 0.692703 0.772729 0.400341 0.136 Uiso 0.0504(10) 1 calc R U P E 3
H44S H 0.652920 0.662337 0.443032 0.136 Uiso 0.0504(10) 1 calc R U P E 3
H44T H 0.778119 0.717841 0.470073 0.136 Uiso 0.0504(10) 1 calc R U P E 3
C45C C 0.883(3) 0.853(3) 0.8759(18) 0.048(6) Uani 0.0504(10) 1 d D U P E 3
C46C C 0.807(4) 0.943(5) 0.861(4) 0.047(7) Uani 0.0504(10) 1 d D U P E 3
H46R H 0.814912 0.968890 0.799157 0.071 Uiso 0.0504(10) 1 calc R U P E 3
H46S H 0.728828 0.914539 0.864021 0.071 Uiso 0.0504(10) 1 calc R U P E 3
H46T H 0.827795 1.002929 0.909921 0.071 Uiso 0.0504(10) 1 calc R U P E 3
C47C C 1.003(3) 0.901(3) 0.866(3) 0.060(7) Uani 0.0504(10) 1 d D U P E 3
H47R H 1.054751 0.845143 0.875687 0.090 Uiso 0.0504(10) 1 calc R U P E 3
H47S H 1.006649 0.925689 0.803637 0.090 Uiso 0.0504(10) 1 calc R U P E 3
H47T H 1.023531 0.962795 0.913912 0.090 Uiso 0.0504(10) 1 calc R U P E 3
C48C C 0.870(4) 0.813(4) 0.971(2) 0.056(8) Uani 0.0504(10) 1 d D U P E 3
H48R H 0.919414 0.754652 0.981002 0.083 Uiso 0.0504(10) 1 calc R U P E 3
H48S H 0.891159 0.872975 1.020273 0.083 Uiso 0.0504(10) 1 calc R U P E 3
H48T H 0.792192 0.784585 0.974373 0.083 Uiso 0.0504(10) 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 N1 1.908(3) . ?
Al1 C13 3.015(3) . ?
Al1 C35 3.019(3) . ?
Al1 C14 3.178(3) . ?
Al1 C40 3.175(3) . ?
N1 C1 1.407(4) . ?
N1 C12 1.412(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.364(3) . ?
C2 C13 1.499(3) . ?
C3 C4 1.408(3) . ?
C4 C5 1.390(5) . ?
C4 C27 1.516(4) . ?
C5 C6 1.389(5) . ?
C6 C7 1.443(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.383(6) . ?
C9 C10 1.407(4) . ?
C9 C31 1.546(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.394(3) . ?
C11 C35 1.499(3) . ?
C13 C18 1.389(4) . ?
C13 C14 1.394(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.389(5) . ?
C15 C19 1.535(3) . ?
C16 C17 1.405(4) . ?
C17 C18 1.390(3) . ?
C17 C23 1.533(4) . ?
C19 C20 1.520(4) . ?
C19 C21 1.528(3) . ?
C19 C22 1.541(4) . ?
C23 C24 1.505(4) . ?
C23 C25 1.525(4) . ?
C23 C26 1.552(4) . ?
C27 C28 1.524(3) . ?
C27 C30 1.536(4) . ?
C27 C29 1.546(4) . ?
C31 C34 1.526(4) . ?
C31 C32 1.535(4) . ?
C31 C33 1.539(4) . ?
C35 C36 1.379(4) . ?
C35 C40 1.392(2) . ?
C36 C37 1.400(4) . ?
C37 C38 1.404(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.392(3) . ?
C39 C45 1.542(3) . ?
C41 C42 1.527(7) . ?
C41 C44 1.535(6) . ?
C41 C43 1.535(7) . ?
C41D C42D 1.519(9) . ?
C41D C44D 1.534(9) . ?
C41D C43D 1.547(9) . ?
C45 C46 1.518(4) . ?
C45 C48 1.525(4) . ?
C45 C47 1.541(4) . ?
Al1B N1B 1.917(10) . ?
N1B C12B 1.414(9) . ?
N1B C1B 1.415(9) . ?
C1B C6B 1.409(9) . ?
C1B C2B 1.414(9) . ?
C2B C3B 1.365(9) . ?
C2B C13B 1.501(8) . ?
C3B C4B 1.404(10) . ?
C4B C5B 1.390(10) . ?
C4B C27B 1.516(10) . ?
C5B C6B 1.391(9) . ?
C6B C7B 1.441(8) . ?
C7B C12B 1.399(7) . ?
C7B C8B 1.408(9) . ?
C8B C9B 1.387(10) . ?
C9B C10B 1.405(8) . ?
C9B C31B 1.548(9) . ?
C10B C11B 1.375(8) . ?
C11B C12B 1.407(7) . ?
C11B C35B 1.497(7) . ?
C13B C18B 1.390(10) . ?
C13B C14B 1.407(8) . ?
C14B C15B 1.380(8) . ?
C15B C16B 1.392(8) . ?
C15B C19B 1.542(9) . ?
C16B C17B 1.407(8) . ?
C17B C18B 1.384(10) . ?
C17B C23B 1.535(10) . ?
C19B C20B 1.500(10) . ?
C19B C21B 1.534(10) . ?
C19B C22B 1.536(10) . ?
C23B C24B 1.503(10) . ?
C23B C25B 1.533(11) . ?
C23B C26B 1.551(11) . ?
C27B C28B 1.515(10) . ?
C27B C30B 1.540(11) . ?
C27B C29B 1.549(11) . ?
C31B C34B 1.520(10) . ?
C31B C32B 1.546(11) . ?
C31B C33B 1.546(11) . ?
C35B C40B 1.391(8) . ?
C35B C36B 1.393(8) . ?
C36B C37B 1.398(9) . ?
C37B C38B 1.399(10) . ?
C37B C41B 1.533(9) . ?
C38B C39B 1.388(10) . ?
C39B C40B 1.406(8) . ?
C39B C45B 1.536(10) . ?
C41B C42B 1.524(10) . ?
C41B C44B 1.527(10) . ?
C41B C43B 1.540(10) . ?
C45B C46B 1.512(11) . ?
C45B C48B 1.515(10) . ?
C45B C47B 1.544(11) . ?
Al1C N1C 1.919(11) . ?
N1C C1C 1.409(10) . ?
N1C C12C 1.422(10) . ?
C1C C6C 1.409(9) . ?
C1C C2C 1.424(9) . ?
C2C C3C 1.366(10) . ?
C2C C13C 1.501(9) . ?
C3C C4C 1.410(10) . ?
C4C C5C 1.394(11) . ?
C4C C27C 1.520(10) . ?
C5C C6C 1.391(10) . ?
C6C C7C 1.446(9) . ?
C7C C12C 1.401(10) . ?
C7C C8C 1.406(10) . ?
C8C C9C 1.388(11) . ?
C9C C10C 1.404(10) . ?
C9C C31C 1.546(10) . ?
C10C C11C 1.382(10) . ?
C11C C12C 1.405(9) . ?
C11C C35C 1.496(9) . ?
C13C C18C 1.390(10) . ?
C13C C14C 1.405(9) . ?
C14C C15C 1.387(9) . ?
C15C C16C 1.396(10) . ?
C15C C19C 1.531(9) . ?
C16C C17C 1.406(10) . ?
C17C C18C 1.392(10) . ?
C17C C23C 1.534(10) . ?
C19C C20C 1.513(10) . ?
C19C C21C 1.532(10) . ?
C19C C22C 1.542(11) . ?
C23C C24C 1.500(10) . ?
C23C C25C 1.526(11) . ?
C23C C26C 1.556(11) . ?
C27C C28C 1.519(11) . ?
C27C C30C 1.538(11) . ?
C27C C29C 1.556(11) . ?
C31C C34C 1.524(11) . ?
C31C C32C 1.541(11) . ?
C31C C33C 1.542(11) . ?
C35C C36C 1.389(10) . ?
C35C C40C 1.395(10) . ?
C36C C37C 1.408(10) . ?
C37C C38C 1.403(10) . ?
C37C C41C 1.538(10) . ?
C38C C39C 1.394(10) . ?
C39C C40C 1.393(10) . ?
C39C C45C 1.534(10) . ?
C41C C42C 1.517(11) . ?
C41C C44C 1.535(10) . ?
C41C C43C 1.544(11) . ?
C45C C46C 1.511(11) . ?
C45C C48C 1.514(11) . ?
C45C C47C 1.537(11) . ?

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
C1 N1 C12 104.1(3) . . ?
C1 N1 Al1 127.1(2) . . ?
C12 N1 Al1 127.4(2) . . ?
N1 C1 C6 112.26(19) . . ?
N1 C1 C2 128.6(2) . . ?
C6 C1 C2 119.15(18) . . ?
C3 C2 C1 118.18(18) . . ?
C3 C2 C13 123.85(19) . . ?
C1 C2 C13 117.9(2) . . ?
C2 C3 C4 123.82(19) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C27 120.1(3) . . ?
C3 C4 C27 122.3(2) . . ?
C6 C5 C4 120.6(5) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 133.7(3) . . ?
C1 C6 C7 105.40(18) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C6 132.9(3) . . ?
C12 C7 C6 106.8(2) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C31 119.5(4) . . ?
C10 C9 C31 122.0(3) . . ?
C11 C10 C9 123.1(3) . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C35 122.8(2) . . ?
C12 C11 C35 119.6(2) . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 N1 127.7(2) . . ?
C7 C12 N1 111.4(3) . . ?
C18 C13 C14 118.8(2) . . ?
C18 C13 C2 120.1(2) . . ?
C14 C13 C2 120.99(16) . . ?
C15 C14 C13 121.60(16) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C19 123.2(3) . . ?
C14 C15 C19 118.8(2) . . ?
C15 C16 C17 122.0(5) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C23 119.7(3) . . ?
C16 C17 C23 122.2(3) . . ?
C13 C18 C17 121.5(4) . . ?
C20 C19 C21 108.6(2) . . ?
C20 C19 C15 110.2(2) . . ?
C21 C19 C15 112.2(3) . . ?
C20 C19 C22 109.6(2) . . ?
C21 C19 C22 107.5(2) . . ?
C15 C19 C22 108.8(2) . . ?
C24 C23 C25 109.2(3) . . ?
C24 C23 C17 113.8(2) . . ?
C25 C23 C17 108.1(2) . . ?
C24 C23 C26 106.9(3) . . ?
C25 C23 C26 109.8(3) . . ?
C17 C23 C26 109.0(2) . . ?
C4 C27 C28 112.7(3) . . ?
C4 C27 C30 112.0(2) . . ?
C28 C27 C30 107.2(3) . . ?
C4 C27 C29 107.5(3) . . ?
C28 C27 C29 109.0(3) . . ?
C30 C27 C29 108.3(3) . . ?
C34 C31 C32 109.1(3) . . ?
C34 C31 C33 108.6(3) . . ?
C32 C31 C33 107.8(3) . . ?
C34 C31 C9 112.7(3) . . ?
C32 C31 C9 107.6(3) . . ?
C33 C31 C9 110.8(3) . . ?
C36 C35 C40 119.1(2) . . ?
C36 C35 C11 120.0(2) . . ?
C40 C35 C11 120.77(18) . . ?
C35 C36 C37 121.4(3) . . ?
C36 C37 C38 118.0(3) . . ?
C39 C38 C37 121.6(3) . . ?
C40 C39 C38 118.13(18) . . ?
C40 C39 C45 119.74(18) . . ?
C38 C39 C45 122.1(2) . . ?
C35 C40 C39 121.62(17) . . ?
C42 C41 C44 107.9(5) . . ?
C42 C41 C43 105.2(5) . . ?
C44 C41 C43 108.8(6) . . ?
C42D C41D C44D 108.0(10) . . ?
C42D C41D C43D 106.7(8) . . ?
C44D C41D C43D 109.6(10) . . ?
C46 C45 C48 109.1(2) . . ?
C46 C45 C47 107.6(3) . . ?
C48 C45 C47 108.4(3) . . ?
C46 C45 C39 109.6(2) . . ?
C48 C45 C39 109.3(2) . . ?
C47 C45 C39 112.8(3) . . ?
C12B N1B C1B 103.2(7) . . ?
C12B N1B Al1B 129.9(9) . . ?
C1B N1B Al1B 125.9(8) . . ?
C6B C1B C2B 120.5(8) . . ?
C6B C1B N1B 112.2(7) . . ?
C2B C1B N1B 127.3(8) . . ?
C3B C2B C1B 116.7(8) . . ?
C3B C2B C13B 124.9(9) . . ?
C1B C2B C13B 118.4(8) . . ?
C2B C3B C4B 125.0(10) . . ?
C5B C4B C3B 116.8(10) . . ?
C5B C4B C27B 118.2(10) . . ?
C3B C4B C27B 124.7(11) . . ?
C4B C5B C6B 121.2(10) . . ?
C5B C6B C1B 119.7(8) . . ?
C5B C6B C7B 134.2(8) . . ?
C1B C6B C7B 105.8(7) . . ?
C12B C7B C8B 121.0(7) . . ?
C12B C7B C6B 106.3(6) . . ?
C8B C7B C6B 132.5(7) . . ?
C9B C8B C7B 119.5(10) . . ?
C8B C9B C10B 118.6(7) . . ?
C8B C9B C31B 122.0(8) . . ?
C10B C9B C31B 119.3(8) . . ?
C11B C10B C9B 122.7(7) . . ?
C10B C11B C12B 118.8(6) . . ?
C10B C11B C35B 122.8(6) . . ?
C12B C11B C35B 118.4(6) . . ?
C7B C12B C11B 119.3(6) . . ?
C7B C12B N1B 112.4(6) . . ?
C11B C12B N1B 127.8(7) . . ?
C18B C13B C14B 119.4(8) . . ?
C18B C13B C2B 119.8(8) . . ?
C14B C13B C2B 120.8(7) . . ?
C15B C14B C13B 120.7(7) . . ?
C14B C15B C16B 117.9(6) . . ?
C14B C15B C19B 122.2(7) . . ?
C16B C15B C19B 119.8(7) . . ?
C15B C16B C17B 123.6(7) . . ?
C18B C17B C16B 116.2(8) . . ?
C18B C17B C23B 123.3(9) . . ?
C16B C17B C23B 120.1(8) . . ?
C17B C18B C13B 122.1(11) . . ?
C20B C19B C21B 109.0(12) . . ?
C20B C19B C22B 109.6(10) . . ?
C21B C19B C22B 106.5(11) . . ?
C20B C19B C15B 112.1(8) . . ?
C21B C19B C15B 110.1(10) . . ?
C22B C19B C15B 109.5(9) . . ?
C24B C23B C25B 108.0(12) . . ?
C24B C23B C17B 112.9(12) . . ?
C25B C23B C17B 109.7(10) . . ?
C24B C23B C26B 106.9(12) . . ?
C25B C23B C26B 110.0(11) . . ?
C17B C23B C26B 109.2(10) . . ?
C28B C27B C4B 113.4(12) . . ?
C28B C27B C30B 107.8(13) . . ?
C4B C27B C30B 112.4(13) . . ?
C28B C27B C29B 109.2(12) . . ?
C4B C27B C29B 106.6(13) . . ?
C30B C27B C29B 107.2(13) . . ?
C34B C31B C32B 111.7(12) . . ?
C34B C31B C33B 107.4(11) . . ?
C32B C31B C33B 103.2(10) . . ?
C34B C31B C9B 114.6(11) . . ?
C32B C31B C9B 109.2(10) . . ?
C33B C31B C9B 110.1(10) . . ?
C40B C35B C36B 118.1(7) . . ?
C40B C35B C11B 123.6(7) . . ?
C36B C35B C11B 118.3(7) . . ?
C35B C36B C37B 122.0(9) . . ?
C36B C37B C38B 118.3(9) . . ?
C36B C37B C41B 119.8(9) . . ?
C38B C37B C41B 121.9(9) . . ?
C39B C38B C37B 121.5(11) . . ?
C38B C39B C40B 118.4(9) . . ?
C38B C39B C45B 122.2(10) . . ?
C40B C39B C45B 119.3(9) . . ?
C35B C40B C39B 121.7(7) . . ?
C42B C41B C44B 109.2(11) . . ?
C42B C41B C37B 113.5(10) . . ?
C44B C41B C37B 109.0(12) . . ?
C42B C41B C43B 107.6(10) . . ?
C44B C41B C43B 108.8(11) . . ?
C37B C41B C43B 108.6(11) . . ?
C46B C45B C48B 108.3(12) . . ?
C46B C45B C39B 112.9(13) . . ?
C48B C45B C39B 103.5(13) . . ?
C46B C45B C47B 104.9(11) . . ?
C48B C45B C47B 112.0(12) . . ?
C39B C45B C47B 115.3(12) . . ?
C1C N1C C12C 102.8(8) . . ?
C1C N1C Al1C 129.3(13) . . ?
C12C N1C Al1C 127.2(11) . . ?
N1C C1C C6C 113.0(8) . . ?
N1C C1C C2C 128.5(9) . . ?
C6C C1C C2C 118.4(9) . . ?
C3C C2C C1C 117.5(10) . . ?
C3C C2C C13C 125.1(11) . . ?
C1C C2C C13C 117.3(11) . . ?
C2C C3C C4C 125.4(12) . . ?
C5C C4C C3C 115.6(11) . . ?
C5C C4C C27C 117.1(13) . . ?
C3C C4C C27C 124.8(12) . . ?
C6C C5C C4C 121.7(12) . . ?
C5C C6C C1C 120.8(11) . . ?
C5C C6C C7C 132.5(14) . . ?
C1C C6C C7C 104.6(8) . . ?
C12C C7C C8C 121.9(11) . . ?
C12C C7C C6C 106.2(8) . . ?
C8C C7C C6C 131.2(11) . . ?
C9C C8C C7C 118.7(12) . . ?
C8C C9C C10C 117.8(11) . . ?
C8C C9C C31C 119.3(12) . . ?
C10C C9C C31C 122.0(12) . . ?
C11C C10C C9C 124.4(11) . . ?
C10C C11C C12C 117.2(10) . . ?
C10C C11C C35C 123.5(12) . . ?
C12C C11C C35C 119.2(11) . . ?
C7C C12C C11C 118.7(12) . . ?
C7C C12C N1C 111.5(11) . . ?
C11C C12C N1C 126.3(14) . . ?
C18C C13C C14C 118.4(10) . . ?
C18C C13C C2C 121.5(11) . . ?
C14C C13C C2C 120.0(11) . . ?
C15C C14C C13C 121.4(11) . . ?
C14C C15C C16C 116.8(11) . . ?
C14C C15C C19C 121.0(11) . . ?
C16C C15C C19C 122.1(11) . . ?
C15C C16C C17C 122.0(14) . . ?
C18C C17C C16C 116.4(11) . . ?
C18C C17C C23C 120.3(11) . . ?
C16C C17C C23C 123.2(11) . . ?
C13C C18C C17C 122.2(11) . . ?
C20C C19C C15C 110.4(11) . . ?
C20C C19C C21C 108.5(13) . . ?
C15C C19C C21C 112.7(13) . . ?
C20C C19C C22C 109.5(13) . . ?
C15C C19C C22C 110.3(12) . . ?
C21C C19C C22C 105.3(12) . . ?
C24C C23C C25C 108.3(13) . . ?
C24C C23C C17C 115.5(13) . . ?
C25C C23C C17C 108.5(12) . . ?
C24C C23C C26C 106.3(13) . . ?
C25C C23C C26C 109.8(13) . . ?
C17C C23C C26C 108.3(12) . . ?
C28C C27C C4C 114.3(12) . . ?
C28C C27C C30C 107.1(13) . . ?
C4C C27C C30C 114.3(13) . . ?
C28C C27C C29C 107.8(13) . . ?
C4C C27C C29C 106.5(12) . . ?
C30C C27C C29C 106.5(13) . . ?
C34C C31C C32C 110.1(14) . . ?
C34C C31C C33C 107.6(13) . . ?
C32C C31C C33C 105.7(12) . . ?
C34C C31C C9C 113.6(14) . . ?
C32C C31C C9C 108.4(12) . . ?
C33C C31C C9C 111.1(13) . . ?
C36C C35C C40C 118.3(10) . . ?
C36C C35C C11C 121.9(12) . . ?
C40C C35C C11C 119.5(12) . . ?
C35C C36C C37C 121.8(11) . . ?
C38C C37C C36C 117.5(11) . . ?
C38C C37C C41C 128.8(13) . . ?
C36C C37C C41C 113.6(13) . . ?
C39C C38C C37C 121.8(12) . . ?
C40C C39C C38C 117.9(13) . . ?
C40C C39C C45C 113(2) . . ?
C38C C39C C45C 126(2) . . ?
C39C C40C C35C 121.7(13) . . ?
C42C C41C C44C 109.7(13) . . ?
C42C C41C C37C 112.0(9) . . ?
C44C C41C C37C 110.8(9) . . ?
C42C C41C C43C 106.2(12) . . ?
C44C C41C C43C 107.7(13) . . ?
C37C C41C C43C 110.2(9) . . ?
C46C C45C C48C 109.4(15) . . ?
C46C C45C C39C 86(3) . . ?
C48C C45C C39C 116(3) . . ?
C46C C45C C47C 107.0(14) . . ?
C48C C45C C47C 112.5(14) . . ?
C39C C45C C47C 121(3) . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.030



