# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_albu_auto
_database_code_depnum_ccdc_archive 'CCDC 2346280'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Al N O'
_chemical_formula_sum            'C30 H44 Al N O'
_chemical_formula_weight         461.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.0624(4)
_cell_length_b                   11.8273(3)
_cell_length_c                   19.8902(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.073(3)
_cell_angle_gamma                90
_cell_volume                     2816.05(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1070
_cell_measurement_theta_min      2.5180
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.800
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  16.00   0.50    2.00    --    3.55 -22.00 -38.00  154
  2  ω    -74.00   4.00   0.50    2.00    --   -6.91 -38.00-150.00  156
  3  ω      0.00  27.00   0.50    2.00    --    3.55 -99.00 -90.00   54
  4  ω    -15.00  13.00   0.50    2.00    --    3.55 -99.00 -60.00   56
  5  ω      0.00  77.00   0.50    2.00    --    3.55  22.00 127.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268155000
_diffrn_orient_matrix_UB_12      -0.0122220000
_diffrn_orient_matrix_UB_13      -0.0329577000
_diffrn_orient_matrix_UB_21      -0.0502755000
_diffrn_orient_matrix_UB_22      -0.0119787000
_diffrn_orient_matrix_UB_23      0.0137515000
_diffrn_orient_matrix_UB_31      -0.0161108000
_diffrn_orient_matrix_UB_32      0.0574732000
_diffrn_orient_matrix_UB_33      -0.0041949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5274
_reflns_number_total             7047
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+1.3657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C16 \\sim C18 \\sim C17 \\sim C18A \\sim C16A \\sim C17A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(H15C)=Sof(H15D)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C21(H21), C28(H28), C12(H12), C16(H16), C16A(H16A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C3(H3), C25(H25), C6(H6), C10(H10), C7(H7), C8(H8), C9(H9)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C14(H14A,H14B,
 H14C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C18A(H18D,H18E,H18F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26927(4) 0.79132(4) 0.33808(2) 0.02439(13) Uani 1 1 d . . . . .
O2 O 0.26925(9) 0.64242(9) 0.35861(5) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.28441(10) 0.76641(11) 0.24209(6) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.21761(12) 0.56731(13) 0.31750(8) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.18974(12) 0.45904(13) 0.34982(8) 0.0252(3) Uani 1 1 d . . . . .
C19 C 0.34188(13) 0.84523(13) 0.20233(7) 0.0237(3) Uani 1 1 d . . . . .
C24 C 0.51404(14) 0.90799(14) 0.16595(9) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.591008 0.901415 0.166675 0.037 Uiso 1 1 calc R U . . .
C20 C 0.45841(13) 0.83424(13) 0.20485(8) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.23993(13) 0.67485(14) 0.21214(8) 0.0269(3) Uani 1 1 d . . . . .
C26 C 0.34374(14) 1.00138(14) 0.12556(8) 0.0297(3) Uani 1 1 d . . . . .
H26 H 0.306357 1.057720 0.099152 0.036 Uiso 1 1 calc R U . . .
C3 C 0.19641(14) 0.58443(14) 0.24878(8) 0.0284(3) Uani 1 1 d . . . . .
H3 H 0.149749 0.532776 0.223983 0.034 Uiso 1 1 calc R U . . .
C25 C 0.45784(14) 0.99055(15) 0.12638(9) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.496502 1.038554 0.100459 0.039 Uiso 1 1 calc R U . . .
C11 C 0.39897(14) 0.87193(14) 0.38579(8) 0.0303(3) Uani 1 1 d . . . . .
H11A H 0.435931 0.910367 0.351655 0.036 Uiso 1 1 calc R U . . .
H11B H 0.370096 0.930132 0.413269 0.036 Uiso 1 1 calc R U . . .
C6 C 0.12845(14) 0.37345(14) 0.31395(8) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.101045 0.384767 0.268668 0.035 Uiso 1 1 calc R U . . .
C27 C 0.28291(13) 0.92995(13) 0.16334(8) 0.0256(3) Uani 1 1 d . . . . .
C10 C 0.22806(14) 0.44066(14) 0.41816(8) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.267454 0.497232 0.443292 0.036 Uiso 1 1 calc R U . . .
C21 C 0.52318(13) 0.74269(14) 0.24647(8) 0.0292(3) Uani 1 1 d . . . . .
H21 H 0.478491 0.718971 0.281935 0.035 Uiso 1 1 calc R U . . .
C7 C 0.10785(16) 0.27171(15) 0.34494(9) 0.0354(4) Uani 1 1 d . . . . .
H7 H 0.066900 0.215429 0.320462 0.042 Uiso 1 1 calc R U . . .
C28 C 0.15758(13) 0.94691(15) 0.16099(8) 0.0296(3) Uani 1 1 d . . . . .
H28 H 0.127196 0.881991 0.183271 0.035 Uiso 1 1 calc R U . . .
C12 C 0.48929(15) 0.80737(15) 0.43169(9) 0.0347(4) Uani 1 1 d . . . . .
H12 H 0.515687 0.745412 0.405060 0.042 Uiso 1 1 calc R U . . .
C15 C 0.11635(15) 0.84880(16) 0.34150(8) 0.0344(4) Uani 1 1 d . . . . .
H15A H 0.119987 0.930722 0.342332 0.041 Uiso 0.679(5) 1 calc R U P A 1
H15B H 0.071596 0.827449 0.299537 0.041 Uiso 0.679(5) 1 calc R U P A 1
H15C H 0.107988 0.919589 0.316774 0.041 Uiso 0.321(5) 1 calc R U P A 2
H15D H 0.063737 0.795348 0.318454 0.041 Uiso 0.321(5) 1 calc R U P A 2
C1 C 0.23296(17) 0.65900(16) 0.13662(8) 0.0379(4) Uani 1 1 d . . . . .
H1A H 0.162722 0.687458 0.115372 0.057 Uiso 1 1 calc R U . . .
H1B H 0.238873 0.580016 0.126526 0.057 Uiso 1 1 calc R U . . .
H1C H 0.292853 0.699422 0.119818 0.057 Uiso 1 1 calc R U . . .
C8 C 0.14835(17) 0.25408(16) 0.41234(10) 0.0390(4) Uani 1 1 d . . . . .
H8 H 0.135631 0.185599 0.433054 0.047 Uiso 1 1 calc R U . . .
C9 C 0.20773(16) 0.33870(15) 0.44869(9) 0.0367(4) Uani 1 1 d . . . . .
H9 H 0.234300 0.327096 0.494071 0.044 Uiso 1 1 calc R U . . .
C30 C 0.13261(16) 1.05342(16) 0.19994(11) 0.0408(4) Uani 1 1 d . . . . .
H30A H 0.172208 1.050302 0.244826 0.061 Uiso 1 1 calc R U . . .
H30B H 0.053818 1.058046 0.202608 0.061 Uiso 1 1 calc R U . . .
H30C H 0.156126 1.118812 0.176852 0.061 Uiso 1 1 calc R U . . .
C22 C 0.54049(19) 0.63928(17) 0.20292(11) 0.0470(5) Uani 1 1 d . . . . .
H22A H 0.469204 0.609784 0.184128 0.071 Uiso 1 1 calc R U . . .
H22B H 0.580785 0.582409 0.230374 0.071 Uiso 1 1 calc R U . . .
H22C H 0.582342 0.660683 0.166891 0.071 Uiso 1 1 calc R U . . .
C14 C 0.58999(17) 0.88280(18) 0.45554(11) 0.0474(5) Uani 1 1 d . . . . .
H14A H 0.620602 0.912552 0.416879 0.071 Uiso 1 1 calc R U . . .
H14B H 0.645829 0.838979 0.482541 0.071 Uiso 1 1 calc R U . . .
H14C H 0.566525 0.944051 0.482137 0.071 Uiso 1 1 calc R U . . .
C23 C 0.63523(15) 0.78617(17) 0.28124(10) 0.0406(4) Uani 1 1 d . . . . .
H23A H 0.686219 0.795326 0.248198 0.061 Uiso 1 1 calc R U . . .
H23B H 0.665419 0.732825 0.315012 0.061 Uiso 1 1 calc R U . . .
H23C H 0.624378 0.857655 0.302345 0.061 Uiso 1 1 calc R U . . .
C29 C 0.09923(16) 0.9526(2) 0.08810(10) 0.0463(5) Uani 1 1 d . . . . .
H29A H 0.122994 1.019386 0.066427 0.069 Uiso 1 1 calc R U . . .
H29B H 0.019799 0.955145 0.088648 0.069 Uiso 1 1 calc R U . . .
H29C H 0.118364 0.886988 0.063595 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4437(2) 0.7559(2) 0.49252(11) 0.0560(6) Uani 1 1 d . . . . .
H13A H 0.413684 0.814539 0.518297 0.084 Uiso 1 1 calc R U . . .
H13B H 0.502798 0.717714 0.520397 0.084 Uiso 1 1 calc R U . . .
H13C H 0.385831 0.702726 0.477353 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0532(3) 0.8107(3) 0.40050(15) 0.0359(7) Uani 0.679(5) 1 d . U P A 1
H16 H 0.053147 0.727887 0.401078 0.043 Uiso 0.679(5) 1 calc R U P A 1
C18 C -0.0681(2) 0.8498(3) 0.39480(15) 0.0437(8) Uani 0.679(5) 1 d . U P A 1
H18A H -0.070705 0.930923 0.393727 0.066 Uiso 0.679(5) 1 calc R U P A 1
H18B H -0.101498 0.822874 0.433148 0.066 Uiso 0.679(5) 1 calc R U P A 1
H18C H -0.108344 0.820237 0.353944 0.066 Uiso 0.679(5) 1 calc R U P A 1
C17 C 0.1144(3) 0.8505(6) 0.46712(17) 0.0812(17) Uani 0.679(5) 1 d . U P A 1
H17A H 0.187679 0.817628 0.473542 0.122 Uiso 0.679(5) 1 calc R U P A 1
H17B H 0.073740 0.827646 0.503432 0.122 Uiso 0.679(5) 1 calc R U P A 1
H17C H 0.120523 0.931382 0.466748 0.122 Uiso 0.679(5) 1 calc R U P A 1
C18A C -0.0269(7) 0.9312(9) 0.4086(4) 0.062(2) Uani 0.321(5) 1 d . U P A 2
H18D H -0.021082 1.001694 0.385425 0.093 Uiso 0.321(5) 1 calc R U P A 2
H18E H -0.045661 0.945306 0.453368 0.093 Uiso 0.321(5) 1 calc R U P A 2
H18F H -0.084005 0.885582 0.384034 0.093 Uiso 0.321(5) 1 calc R U P A 2
C16A C 0.0856(6) 0.8685(8) 0.4134(3) 0.0400(16) Uani 0.321(5) 1 d . U P A 2
H16A H 0.143112 0.916260 0.438225 0.048 Uiso 0.321(5) 1 calc R U P A 2
C17A C 0.0809(7) 0.7603(8) 0.4503(4) 0.060(2) Uani 0.321(5) 1 d . U P A 2
H17D H 0.029195 0.710153 0.424662 0.090 Uiso 0.321(5) 1 calc R U P A 2
H17E H 0.056783 0.774063 0.493746 0.090 Uiso 0.321(5) 1 calc R U P A 2
H17F H 0.153777 0.726354 0.456271 0.090 Uiso 0.321(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8078(12) . ?
Al1 N1 1.9624(13) . ?
Al1 C11 1.9727(17) . ?
Al1 C15 1.9748(18) . ?
O2 C4 1.3116(18) . ?
N1 C19 1.4526(19) . ?
N1 C2 1.318(2) . ?
C4 C5 1.490(2) . ?
C4 C3 1.374(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.398(2) . ?
C19 C20 1.406(2) . ?
C19 C27 1.406(2) . ?
C24 H24 0.9300 . ?
C24 C20 1.392(2) . ?
C24 C25 1.379(2) . ?
C20 C21 1.520(2) . ?
C2 C3 1.430(2) . ?
C2 C1 1.506(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.380(2) . ?
C26 C27 1.397(2) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.536(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(2) . ?
C27 C28 1.520(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(2) . ?
C21 H21 0.9800 . ?
C21 C22 1.528(2) . ?
C21 C23 1.529(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C28 H28 0.9800 . ?
C28 C30 1.528(3) . ?
C28 C29 1.533(2) . ?
C12 H12 0.9800 . ?
C12 C14 1.534(3) . ?
C12 C13 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.543(3) . ?
C15 C16A 1.540(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C18 1.525(4) . ?
C16 C17 1.510(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A C16A 1.538(9) . ?
C16A H16A 0.9800 . ?
C16A C17A 1.479(12) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 N1 94.36(5) . . ?
O2 Al1 C11 112.60(6) . . ?
O2 Al1 C15 107.55(7) . . ?
N1 Al1 C11 112.16(7) . . ?
N1 Al1 C15 106.52(7) . . ?
C11 Al1 C15 120.39(8) . . ?
C4 O2 Al1 122.16(10) . . ?
C19 N1 Al1 122.76(10) . . ?
C2 N1 Al1 118.80(10) . . ?
C2 N1 C19 118.44(12) . . ?
O2 C4 C5 115.36(13) . . ?
O2 C4 C3 122.42(14) . . ?
C3 C4 C5 122.11(14) . . ?
C6 C5 C4 122.41(14) . . ?
C6 C5 C10 118.36(15) . . ?
C10 C5 C4 119.21(14) . . ?
C20 C19 N1 117.60(13) . . ?
C27 C19 N1 120.99(13) . . ?
C27 C19 C20 121.41(14) . . ?
C20 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C20 121.62(15) . . ?
C19 C20 C21 121.99(14) . . ?
C24 C20 C19 118.07(15) . . ?
C24 C20 C21 119.91(14) . . ?
N1 C2 C3 122.59(14) . . ?
N1 C2 C1 121.53(14) . . ?
C3 C2 C1 115.88(14) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.76(15) . . ?
C27 C26 H26 119.1 . . ?
C4 C3 C2 125.60(14) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C24 C25 C26 119.47(15) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
Al1 C11 H11A 107.2 . . ?
Al1 C11 H11B 107.2 . . ?
H11A C11 H11B 106.8 . . ?
C12 C11 Al1 120.55(12) . . ?
C12 C11 H11A 107.2 . . ?
C12 C11 H11B 107.2 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.92(16) . . ?
C7 C6 H6 119.5 . . ?
C19 C27 C28 123.02(13) . . ?
C26 C27 C19 117.65(14) . . ?
C26 C27 C28 119.32(14) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.43(16) . . ?
C9 C10 H10 119.8 . . ?
C20 C21 H21 107.7 . . ?
C20 C21 C22 111.01(14) . . ?
C20 C21 C23 111.91(14) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 110.53(15) . . ?
C23 C21 H21 107.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.95(17) . . ?
C8 C7 H7 120.0 . . ?
C27 C28 H28 108.0 . . ?
C27 C28 C30 110.52(14) . . ?
C27 C28 C29 111.97(14) . . ?
C30 C28 H28 108.0 . . ?
C30 C28 C29 110.29(16) . . ?
C29 C28 H28 108.0 . . ?
C11 C12 H12 107.7 . . ?
C14 C12 C11 111.80(15) . . ?
C14 C12 H12 107.7 . . ?
C13 C12 C11 111.94(17) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 109.73(17) . . ?
Al1 C15 H15A 107.7 . . ?
Al1 C15 H15B 107.7 . . ?
Al1 C15 H15C 108.6 . . ?
Al1 C15 H15D 108.6 . . ?
H15A C15 H15B 107.1 . . ?
H15C C15 H15D 107.6 . . ?
C16 C15 Al1 118.46(14) . . ?
C16 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
C16A C15 Al1 114.7(3) . . ?
C16A C15 H15C 108.6 . . ?
C16A C15 H15D 108.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.72(16) . . ?
C9 C8 H8 120.1 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.61(17) . . ?
C8 C9 H9 119.7 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16 107.6 . . ?
C18 C16 C15 114.5(2) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 C15 110.1(3) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 109.4(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
C15 C16A H16A 108.5 . . ?
C18A C16A C15 109.1(5) . . ?
C18A C16A H16A 108.5 . . ?
C17A C16A C15 111.0(6) . . ?
C17A C16A C18A 111.2(7) . . ?
C17A C16A H16A 108.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

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
Al1 O2 C4 C5 -158.79(10) . . . . ?
Al1 O2 C4 C3 24.9(2) . . . . ?
Al1 N1 C19 C20 85.45(15) . . . . ?
Al1 N1 C19 C27 -93.95(15) . . . . ?
Al1 N1 C2 C3 -10.0(2) . . . . ?
Al1 N1 C2 C1 170.56(13) . . . . ?
Al1 C11 C12 C14 171.94(13) . . . . ?
Al1 C11 C12 C13 -64.48(19) . . . . ?
Al1 C15 C16 C18 -174.1(2) . . . . ?
Al1 C15 C16 C17 62.3(4) . . . . ?
Al1 C15 C16A C18A 170.6(5) . . . . ?
Al1 C15 C16A C17A -66.6(7) . . . . ?
O2 C4 C5 C6 175.72(14) . . . . ?
O2 C4 C5 C10 -5.7(2) . . . . ?
O2 C4 C3 C2 9.5(3) . . . . ?
N1 Al1 O2 C4 -39.14(12) . . . . ?
N1 C19 C20 C24 178.83(14) . . . . ?
N1 C19 C20 C21 0.9(2) . . . . ?
N1 C19 C27 C26 -178.95(14) . . . . ?
N1 C19 C27 C28 1.3(2) . . . . ?
N1 C2 C3 C4 -16.2(3) . . . . ?
C4 C5 C6 C7 177.33(15) . . . . ?
C4 C5 C10 C9 -177.04(15) . . . . ?
C5 C4 C3 C2 -166.58(15) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C5 C10 C9 C8 -0.7(3) . . . . ?
C19 N1 C2 C3 170.51(15) . . . . ?
C19 N1 C2 C1 -8.9(2) . . . . ?
C19 C20 C21 C22 95.04(18) . . . . ?
C19 C20 C21 C23 -140.95(16) . . . . ?
C19 C27 C28 C30 107.41(17) . . . . ?
C19 C27 C28 C29 -129.21(17) . . . . ?
C24 C20 C21 C22 -82.8(2) . . . . ?
C24 C20 C21 C23 41.2(2) . . . . ?
C20 C19 C27 C26 1.7(2) . . . . ?
C20 C19 C27 C28 -178.05(14) . . . . ?
C20 C24 C25 C26 0.6(3) . . . . ?
C2 N1 C19 C20 -95.09(17) . . . . ?
C2 N1 C19 C27 85.52(18) . . . . ?
C26 C27 C28 C30 -72.32(19) . . . . ?
C26 C27 C28 C29 51.1(2) . . . . ?
C3 C4 C5 C6 -7.9(2) . . . . ?
C3 C4 C5 C10 170.64(15) . . . . ?
C25 C24 C20 C19 0.6(2) . . . . ?
C25 C24 C20 C21 178.58(16) . . . . ?
C25 C26 C27 C19 -0.4(2) . . . . ?
C25 C26 C27 C28 179.31(16) . . . . ?
C11 Al1 O2 C4 -155.34(12) . . . . ?
C6 C5 C10 C9 1.6(2) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C27 C19 C20 C24 -1.8(2) . . . . ?
C27 C19 C20 C21 -179.67(14) . . . . ?
C27 C26 C25 C24 -0.7(3) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C15 Al1 O2 C4 69.72(13) . . . . ?
C1 C2 C3 C4 163.22(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.904
_oxdiff_exptl_absorpt_empirical_full_min 0.411
####################################################################### 
# 
# 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_pzy-lymgbu_2
_database_code_depnum_ccdc_archive 'CCDC 2346294'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 Mg2 N2 O2'
_chemical_formula_sum            'C52 H70 Mg2 N2 O2'
_chemical_formula_weight         803.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mg'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1120(8)
_cell_length_b                   16.5958(6)
_cell_length_c                   13.1981(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.122(8)
_cell_angle_gamma                90
_cell_volume                     2361.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9940
_cell_measurement_theta_min      2.1900
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10298
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50    3.00    --    3.39 -99.00 150.00   50
  2  ω    -78.00  -7.00   0.50    3.00    --   -6.91 -57.00 120.00  142
  3  ω    -15.00  12.00   0.50    3.00    --    3.39  90.00 -48.00   54
  4  ω    -15.00  15.00   0.50    3.00    --    3.39 -57.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173909000
_diffrn_orient_matrix_UB_12      -0.0407627000
_diffrn_orient_matrix_UB_13      -0.0149622000
_diffrn_orient_matrix_UB_21      -0.0490138000
_diffrn_orient_matrix_UB_22      0.0126705000
_diffrn_orient_matrix_UB_23      -0.0526288000
_diffrn_orient_matrix_UB_31      0.0403082000
_diffrn_orient_matrix_UB_32      -0.0021430000
_diffrn_orient_matrix_UB_33      -0.0255278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.663
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                5792
_reflns_number_total             6555
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.31(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.2832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11), C28(H28), C36(H36)
1.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C31(H31), C32(H32), C33(H33), C41(H41), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C52(H52A,
 H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.57914(10) 0.46233(6) 0.37258(8) 0.0221(3) Uani 1 1 d . . . . .
Mg2 Mg 0.39177(10) 0.53989(6) 0.15163(8) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.4002(2) 0.44997(12) 0.25698(16) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.5700(2) 0.55266(12) 0.26835(16) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.5166(3) 0.48830(14) 0.4949(2) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.4573(3) 0.50992(15) 0.0323(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.7171(4) 0.3857(2) 0.7994(3) 0.0349(9) Uani 1 1 d . . . . .
H1A H 0.773523 0.410555 0.869782 0.052 Uiso 1 1 calc R U . . .
H1B H 0.735212 0.329164 0.802225 0.052 Uiso 1 1 calc R U . . .
H1C H 0.633538 0.392838 0.787998 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7314(3) 0.4247(2) 0.7009(3) 0.0288(8) Uani 1 1 d . . . . .
H2 H 0.676755 0.396045 0.630816 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8643(4) 0.4155(2) 0.7185(3) 0.0408(10) Uani 1 1 d . . . . .
H3A H 0.872715 0.441775 0.657634 0.061 Uiso 1 1 calc R U . . .
H3B H 0.883592 0.359276 0.719353 0.061 Uiso 1 1 calc R U . . .
H3C H 0.920332 0.439516 0.789752 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6906(3) 0.51234(19) 0.6867(3) 0.0243(8) Uani 1 1 d . . . . .
C5 C 0.7580(4) 0.5675(2) 0.7740(3) 0.0305(8) Uani 1 1 d . . . . .
H5 H 0.828155 0.550325 0.838115 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7212(4) 0.6471(2) 0.7656(3) 0.0348(9) Uani 1 1 d . . . . .
H6 H 0.765664 0.682524 0.824924 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6195(4) 0.6743(2) 0.6705(3) 0.0320(9) Uani 1 1 d . . . . .
H7 H 0.596255 0.728052 0.666266 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5503(4) 0.62243(19) 0.5796(3) 0.0267(8) Uani 1 1 d . . . . .
C9 C 0.5865(3) 0.54109(19) 0.5907(2) 0.0226(7) Uani 1 1 d . . . . .
C10 C 0.3192(4) 0.6474(2) 0.4846(3) 0.0417(10) Uani 1 1 d . . . . .
H10A H 0.304159 0.592150 0.496111 0.063 Uiso 1 1 calc R U . . .
H10B H 0.251313 0.667201 0.416213 0.063 Uiso 1 1 calc R U . . .
H10C H 0.326707 0.679079 0.548222 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4395(4) 0.6532(2) 0.4736(3) 0.0297(8) Uani 1 1 d . . . . .
H11 H 0.430179 0.618669 0.409944 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4566(4) 0.7397(2) 0.4431(3) 0.0429(10) Uani 1 1 d . . . . .
H12A H 0.453190 0.776077 0.498156 0.064 Uiso 1 1 calc R U . . .
H12B H 0.391786 0.752709 0.368881 0.064 Uiso 1 1 calc R U . . .
H12C H 0.535634 0.744574 0.443177 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3951(4) 0.4431(2) 0.5917(3) 0.0308(8) Uani 1 1 d . . . . .
H13A H 0.416797 0.390701 0.625993 0.046 Uiso 1 1 calc R U . . .
H13B H 0.308236 0.452483 0.566055 0.046 Uiso 1 1 calc R U . . .
H13C H 0.442342 0.483350 0.646735 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4234(3) 0.44748(19) 0.4920(3) 0.0225(7) Uani 1 1 d . . . . .
C15 C 0.3387(3) 0.40333(18) 0.3927(3) 0.0237(7) Uani 1 1 d . . . . .
H15 H 0.288923 0.365671 0.404540 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3222(3) 0.40973(18) 0.2832(3) 0.0212(7) Uani 1 1 d . . . . .
C17 C 0.2161(3) 0.37068(18) 0.1875(3) 0.0241(8) Uani 1 1 d . . . . .
C18 C 0.1092(3) 0.3462(2) 0.1939(3) 0.0329(8) Uani 1 1 d . . . . .
H18 H 0.102849 0.354753 0.260682 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0129(4) 0.3095(2) 0.1027(3) 0.0423(10) Uani 1 1 d . . . . .
H19 H -0.057226 0.293389 0.109055 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0189(4) 0.2965(2) 0.0026(3) 0.0431(11) Uani 1 1 d . . . . .
H20 H -0.046220 0.271201 -0.058299 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1233(4) 0.3215(2) -0.0067(3) 0.0398(10) Uani 1 1 d . . . . .
H21 H 0.127862 0.313480 -0.074424 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2209(4) 0.3582(2) 0.0846(3) 0.0321(9) Uani 1 1 d . . . . .
H22 H 0.290323 0.374846 0.077369 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7052(4) 0.3679(2) 0.3905(3) 0.0349(9) Uani 1 1 d . . . . .
H23A H 0.743383 0.350195 0.469242 0.042 Uiso 1 1 calc R U . . .
H23B H 0.657912 0.322839 0.344270 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8082(4) 0.3874(2) 0.3583(3) 0.0409(10) Uani 1 1 d . . . . .
H24A H 0.838711 0.337497 0.341941 0.049 Uiso 1 1 calc R U . . .
H24B H 0.774080 0.419612 0.289470 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9152(4) 0.4321(2) 0.4500(3) 0.0392(9) Uani 1 1 d . . . . .
H25A H 0.948354 0.399996 0.518972 0.047 Uiso 1 1 calc R U . . .
H25B H 0.884478 0.482048 0.465764 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0208(4) 0.4517(3) 0.4205(4) 0.0558(12) Uani 1 1 d . . . . .
H26A H 0.987752 0.478799 0.348308 0.084 Uiso 1 1 calc R U . . .
H26B H 1.060573 0.402677 0.416307 0.084 Uiso 1 1 calc R U . . .
H26C H 1.080122 0.485944 0.478253 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1156(4) 0.5890(3) -0.1893(3) 0.0434(10) Uani 1 1 d . . . . .
H27A H 0.100077 0.645382 -0.185513 0.065 Uiso 1 1 calc R U . . .
H27B H 0.105563 0.560813 -0.130487 0.065 Uiso 1 1 calc R U . . .
H27C H 0.058059 0.568147 -0.262246 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2473(4) 0.5774(2) -0.1727(3) 0.0307(8) Uani 1 1 d . . . . .
H28 H 0.303485 0.605177 -0.102350 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2620(4) 0.6160(2) -0.2706(3) 0.0368(9) Uani 1 1 d . . . . .
H29A H 0.205846 0.590915 -0.340904 0.055 Uiso 1 1 calc R U . . .
H29B H 0.345660 0.608840 -0.258761 0.055 Uiso 1 1 calc R U . . .
H29C H 0.243676 0.672477 -0.273737 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2836(3) 0.48887(19) -0.1597(3) 0.0266(8) Uani 1 1 d . . . . .
C31 C 0.2153(4) 0.4364(2) -0.2484(3) 0.0353(9) Uani 1 1 d . . . . .
H31 H 0.146475 0.455492 -0.312253 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2482(4) 0.3564(2) -0.2432(3) 0.0402(10) Uani 1 1 d . . . . .
H32 H 0.203019 0.322350 -0.304188 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3475(4) 0.3269(2) -0.1480(3) 0.0387(10) Uani 1 1 d . . . . .
H33 H 0.368102 0.272648 -0.145291 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4180(4) 0.3762(2) -0.0557(3) 0.0290(8) Uani 1 1 d . . . . .
C35 C 0.3857(3) 0.45848(19) -0.0641(2) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.5247(4) 0.3410(2) 0.0504(3) 0.0353(9) Uani 1 1 d . . . . .
H36 H 0.541280 0.378059 0.113585 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4927(5) 0.2592(2) 0.0828(4) 0.0495(11) Uani 1 1 d . . . . .
H37A H 0.490043 0.219342 0.028975 0.074 Uiso 1 1 calc R U . . .
H37B H 0.413300 0.262142 0.082210 0.074 Uiso 1 1 calc R U . . .
H37C H 0.554801 0.244555 0.157586 0.074 Uiso 1 1 calc R U . . .
C38 C 0.6432(5) 0.3338(3) 0.0385(4) 0.0593(13) Uani 1 1 d . . . . .
H38A H 0.706491 0.309003 0.105513 0.089 Uiso 1 1 calc R U . . .
H38B H 0.670106 0.386517 0.029255 0.089 Uiso 1 1 calc R U . . .
H38C H 0.627958 0.301447 -0.026862 0.089 Uiso 1 1 calc R U . . .
C39 C 0.5883(4) 0.5437(2) -0.0594(3) 0.0353(9) Uani 1 1 d . . . . .
H39A H 0.581383 0.596940 -0.090232 0.053 Uiso 1 1 calc R U . . .
H39B H 0.532613 0.508121 -0.117599 0.053 Uiso 1 1 calc R U . . .
H39C H 0.671852 0.524747 -0.032195 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5555(3) 0.54586(19) 0.0370(3) 0.0231(7) Uani 1 1 d . . . . .
C41 C 0.6415(3) 0.59074(19) 0.1358(3) 0.0249(7) Uani 1 1 d . . . . .
H41 H 0.696793 0.624193 0.124939 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6508(3) 0.58967(18) 0.2430(3) 0.0220(7) Uani 1 1 d . . . . .
C43 C 0.7550(3) 0.63031(18) 0.3402(3) 0.0245(8) Uani 1 1 d . . . . .
C44 C 0.8668(4) 0.6492(2) 0.3403(3) 0.0342(9) Uani 1 1 d . . . . .
H44 H 0.878705 0.636593 0.277340 0.041 Uiso 1 1 calc R U . . .
C45 C 0.9612(4) 0.6869(2) 0.4340(3) 0.0424(10) Uani 1 1 d . . . . .
H45 H 1.035564 0.699578 0.433288 0.051 Uiso 1 1 calc R U . . .
C46 C 0.9444(4) 0.7054(3) 0.5278(3) 0.0455(11) Uani 1 1 d . . . . .
H46 H 1.007625 0.730620 0.590238 0.055 Uiso 1 1 calc R U . . .
C47 C 0.8357(4) 0.6868(2) 0.5297(3) 0.0406(10) Uani 1 1 d . . . . .
H47 H 0.825214 0.699217 0.593494 0.049 Uiso 1 1 calc R U . . .
C48 C 0.7407(4) 0.6496(2) 0.4369(3) 0.0320(8) Uani 1 1 d . . . . .
H48 H 0.666739 0.637406 0.438762 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2670(4) 0.6356(2) 0.1319(3) 0.0379(10) Uani 1 1 d . . . . .
H49A H 0.314555 0.681239 0.176317 0.045 Uiso 1 1 calc R U . . .
H49B H 0.227276 0.651937 0.052580 0.045 Uiso 1 1 calc R U . . .
C50 C 0.1668(4) 0.6164(3) 0.1671(3) 0.0451(11) Uani 1 1 d . . . . .
H50A H 0.136532 0.666179 0.183932 0.054 Uiso 1 1 calc R U . . .
H50B H 0.202079 0.584050 0.235813 0.054 Uiso 1 1 calc R U . . .
C51 C 0.0589(4) 0.5711(3) 0.0743(3) 0.0435(10) Uani 1 1 d . . . . .
H51A H 0.089667 0.521259 0.058131 0.052 Uiso 1 1 calc R U . . .
H51B H 0.025033 0.603306 0.005377 0.052 Uiso 1 1 calc R U . . .
C52 C -0.0453(5) 0.5514(4) 0.1060(4) 0.0724(16) Uani 1 1 d . . . . .
H52A H -0.107313 0.519331 0.046935 0.109 Uiso 1 1 calc R U . . .
H52B H -0.081982 0.600554 0.114537 0.109 Uiso 1 1 calc R U . . .
H52C H -0.011662 0.521988 0.176360 0.109 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
Mg1 Mg2 3.0458(13) . ?
Mg1 O1 2.013(2) . ?
Mg1 O2 2.003(2) . ?
Mg1 N1 2.117(3) . ?
Mg1 C23 2.124(4) . ?
Mg2 O1 2.010(2) . ?
Mg2 O2 2.011(2) . ?
Mg2 N2 2.121(3) . ?
Mg2 C49 2.125(4) . ?
O1 C16 1.325(4) . ?
O2 C42 1.321(4) . ?
N1 C9 1.451(4) . ?
N1 C14 1.302(4) . ?
N2 C35 1.447(4) . ?
N2 C40 1.306(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.532(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.526(5) . ?
C2 C4 1.520(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.405(5) . ?
C4 C9 1.402(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(5) . ?
C8 C9 1.406(5) . ?
C8 C11 1.520(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.532(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.529(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.505(4) . ?
C14 C15 1.442(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C16 C17 1.479(5) . ?
C17 C18 1.396(5) . ?
C17 C22 1.401(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.526(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.504(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.520(6) . ?
C28 H28 0.9800 . ?
C28 C29 1.523(5) . ?
C28 C30 1.521(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.390(5) . ?
C30 C35 1.397(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(5) . ?
C34 C35 1.411(5) . ?
C34 C36 1.524(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.525(5) . ?
C36 C38 1.519(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.496(4) . ?
C40 C41 1.449(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.368(5) . ?
C42 C43 1.489(5) . ?
C43 C44 1.389(5) . ?
C43 C48 1.401(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(5) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.518(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.521(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.535(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 Mg2 40.76(6) . . ?
O1 Mg1 N1 87.87(10) . . ?
O1 Mg1 C23 118.68(13) . . ?
O2 Mg1 Mg2 40.75(7) . . ?
O2 Mg1 O1 81.51(9) . . ?
O2 Mg1 N1 116.39(10) . . ?
O2 Mg1 C23 116.15(13) . . ?
N1 Mg1 Mg2 105.95(8) . . ?
N1 Mg1 C23 123.63(13) . . ?
C23 Mg1 Mg2 127.05(11) . . ?
O1 Mg2 Mg1 40.83(7) . . ?
O1 Mg2 O2 81.38(9) . . ?
O1 Mg2 N2 114.92(10) . . ?
O1 Mg2 C49 116.67(13) . . ?
O2 Mg2 Mg1 40.55(6) . . ?
O2 Mg2 N2 87.66(10) . . ?
O2 Mg2 C49 118.04(14) . . ?
N2 Mg2 Mg1 104.13(8) . . ?
N2 Mg2 C49 124.76(13) . . ?
C49 Mg2 Mg1 127.68(11) . . ?
Mg2 O1 Mg1 98.41(10) . . ?
C16 O1 Mg1 120.18(19) . . ?
C16 O1 Mg2 137.5(2) . . ?
Mg1 O2 Mg2 98.70(10) . . ?
C42 O2 Mg1 134.9(2) . . ?
C42 O2 Mg2 121.01(19) . . ?
C9 N1 Mg1 121.2(2) . . ?
C14 N1 Mg1 118.6(2) . . ?
C14 N1 C9 119.6(3) . . ?
C35 N2 Mg2 120.9(2) . . ?
C40 N2 Mg2 119.9(2) . . ?
C40 N2 C35 118.6(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2 107.9 . . ?
C4 C2 C1 110.6(3) . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C3 112.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.3(3) . . ?
C9 C4 C2 123.0(3) . . ?
C9 C4 C5 117.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 117.6(3) . . ?
C7 C8 C11 121.0(3) . . ?
C9 C8 C11 121.4(3) . . ?
C4 C9 N1 120.6(3) . . ?
C4 C9 C8 122.0(3) . . ?
C8 C9 N1 117.3(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C8 C11 C10 111.7(3) . . ?
C8 C11 H11 107.5 . . ?
C8 C11 C12 112.9(3) . . ?
C10 C11 H11 107.5 . . ?
C12 C11 C10 109.5(3) . . ?
C12 C11 H11 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C13 122.6(3) . . ?
N1 C14 C15 122.6(3) . . ?
C15 C14 C13 114.8(3) . . ?
C14 C15 H15 115.8 . . ?
C16 C15 C14 128.3(3) . . ?
C16 C15 H15 115.8 . . ?
O1 C16 C15 122.4(3) . . ?
O1 C16 C17 116.3(3) . . ?
C15 C16 C17 121.3(3) . . ?
C18 C17 C16 123.0(3) . . ?
C18 C17 C22 117.7(3) . . ?
C22 C17 C16 119.2(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
Mg1 C23 H23A 108.1 . . ?
Mg1 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 Mg1 116.8(2) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.3(3) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C24 C25 C26 114.4(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C27 C28 H28 107.9 . . ?
C27 C28 C29 110.2(3) . . ?
C27 C28 C30 111.6(3) . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C30 C28 C29 111.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 118.7(3) . . ?
C31 C30 C35 118.5(3) . . ?
C35 C30 C28 122.8(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 C36 120.3(3) . . ?
C35 C34 C36 122.1(3) . . ?
C30 C35 N2 120.7(3) . . ?
C30 C35 C34 121.3(3) . . ?
C34 C35 N2 117.9(3) . . ?
C34 C36 H36 107.5 . . ?
C34 C36 C37 112.4(3) . . ?
C37 C36 H36 107.5 . . ?
C38 C36 C34 112.4(3) . . ?
C38 C36 H36 107.5 . . ?
C38 C36 C37 109.4(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N2 C40 C39 122.5(3) . . ?
N2 C40 C41 122.9(3) . . ?
C41 C40 C39 114.6(3) . . ?
C40 C41 H41 116.2 . . ?
C42 C41 C40 127.6(3) . . ?
C42 C41 H41 116.2 . . ?
O2 C42 C41 123.2(3) . . ?
O2 C42 C43 115.3(3) . . ?
C41 C42 C43 121.5(3) . . ?
C44 C43 C42 123.1(3) . . ?
C44 C43 C48 118.2(3) . . ?
C48 C43 C42 118.7(3) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
Mg2 C49 H49A 108.4 . . ?
Mg2 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 Mg2 115.4(3) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.8(3) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.4(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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
Mg1 O1 C16 C15 27.0(4) . . . . ?
Mg1 O1 C16 C17 -152.2(2) . . . . ?
Mg1 O2 C42 C41 118.9(3) . . . . ?
Mg1 O2 C42 C43 -60.6(4) . . . . ?
Mg1 N1 C9 C4 -79.8(3) . . . . ?
Mg1 N1 C9 C8 96.2(3) . . . . ?
Mg1 N1 C14 C13 161.7(3) . . . . ?
Mg1 N1 C14 C15 -18.7(4) . . . . ?
Mg1 C23 C24 C25 80.2(3) . . . . ?
Mg2 O1 C16 C15 -125.2(3) . . . . ?
Mg2 O1 C16 C17 55.5(4) . . . . ?
Mg2 O2 C42 C41 -29.2(4) . . . . ?
Mg2 O2 C42 C43 151.3(2) . . . . ?
Mg2 N2 C35 C30 78.1(3) . . . . ?
Mg2 N2 C35 C34 -98.5(3) . . . . ?
Mg2 N2 C40 C39 -164.2(3) . . . . ?
Mg2 N2 C40 C41 15.9(4) . . . . ?
Mg2 C49 C50 C51 -81.2(4) . . . . ?
O1 C16 C17 C18 -161.4(3) . . . . ?
O1 C16 C17 C22 17.8(4) . . . . ?
O2 C42 C43 C44 158.6(3) . . . . ?
O2 C42 C43 C48 -20.5(4) . . . . ?
N1 C14 C15 C16 -15.7(6) . . . . ?
N2 C40 C41 C42 14.5(6) . . . . ?
C1 C2 C4 C5 65.0(4) . . . . ?
C1 C2 C4 C9 -113.8(4) . . . . ?
C2 C4 C5 C6 -177.9(3) . . . . ?
C2 C4 C9 N1 -4.4(5) . . . . ?
C2 C4 C9 C8 179.8(3) . . . . ?
C3 C2 C4 C5 -58.6(4) . . . . ?
C3 C2 C4 C9 122.6(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C4 C9 N1 176.8(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C6 C7 C8 C11 -178.7(3) . . . . ?
C7 C8 C9 N1 -178.2(3) . . . . ?
C7 C8 C9 C4 -2.3(5) . . . . ?
C7 C8 C11 C10 -89.4(4) . . . . ?
C7 C8 C11 C12 34.5(5) . . . . ?
C9 N1 C14 C13 -9.0(5) . . . . ?
C9 N1 C14 C15 170.6(3) . . . . ?
C9 C4 C5 C6 1.0(5) . . . . ?
C9 C8 C11 C10 90.1(4) . . . . ?
C9 C8 C11 C12 -146.0(3) . . . . ?
C11 C8 C9 N1 2.2(5) . . . . ?
C11 C8 C9 C4 178.2(3) . . . . ?
C13 C14 C15 C16 164.0(3) . . . . ?
C14 N1 C9 C4 90.7(4) . . . . ?
C14 N1 C9 C8 -93.3(3) . . . . ?
C14 C15 C16 O1 12.0(5) . . . . ?
C14 C15 C16 C17 -168.8(3) . . . . ?
C15 C16 C17 C18 19.4(5) . . . . ?
C15 C16 C17 C22 -161.5(3) . . . . ?
C16 C17 C18 C19 -179.6(3) . . . . ?
C16 C17 C22 C21 179.7(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C17 C22 C21 -1.2(5) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C17 0.1(6) . . . . ?
C22 C17 C18 C19 1.3(5) . . . . ?
C23 C24 C25 C26 179.4(3) . . . . ?
C27 C28 C30 C31 60.5(4) . . . . ?
C27 C28 C30 C35 -122.0(4) . . . . ?
C28 C30 C31 C32 176.8(4) . . . . ?
C28 C30 C35 N2 4.6(5) . . . . ?
C28 C30 C35 C34 -178.9(3) . . . . ?
C29 C28 C30 C31 -63.1(5) . . . . ?
C29 C28 C30 C35 114.5(4) . . . . ?
C30 C31 C32 C33 1.9(6) . . . . ?
C31 C30 C35 N2 -177.8(3) . . . . ?
C31 C30 C35 C34 -1.4(5) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C32 C33 C34 C36 177.8(4) . . . . ?
C33 C34 C35 N2 179.1(3) . . . . ?
C33 C34 C35 C30 2.5(5) . . . . ?
C33 C34 C36 C37 -40.9(5) . . . . ?
C33 C34 C36 C38 83.0(5) . . . . ?
C35 N2 C40 C39 7.4(5) . . . . ?
C35 N2 C40 C41 -172.5(3) . . . . ?
C35 C30 C31 C32 -0.8(5) . . . . ?
C35 C34 C36 C37 138.3(4) . . . . ?
C35 C34 C36 C38 -97.8(4) . . . . ?
C36 C34 C35 N2 -0.2(5) . . . . ?
C36 C34 C35 C30 -176.7(3) . . . . ?
C39 C40 C41 C42 -165.4(3) . . . . ?
C40 N2 C35 C30 -93.4(4) . . . . ?
C40 N2 C35 C34 90.0(4) . . . . ?
C40 C41 C42 O2 -8.0(5) . . . . ?
C40 C41 C42 C43 171.4(3) . . . . ?
C41 C42 C43 C44 -20.9(5) . . . . ?
C41 C42 C43 C48 159.9(3) . . . . ?
C42 C43 C44 C45 -179.7(3) . . . . ?
C42 C43 C48 C47 179.4(3) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C44 C43 C48 C47 0.2(5) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C47 C48 C43 0.2(6) . . . . ?
C48 C43 C44 C45 -0.5(5) . . . . ?
C49 C50 C51 C52 -179.3(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.856
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_alet_auto
_database_code_depnum_ccdc_archive 'CCDC 2346289'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Al N O'
_chemical_formula_sum            'C26 H36 Al N O'
_chemical_formula_weight         405.54
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.5258(6)
_cell_length_b                   10.9327(4)
_cell_length_c                   26.7204(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4827.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      30.6670
_cell_measurement_theta_min      2.4210
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25532
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.716
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  -6.00   0.50    1.00    --    3.55 -21.00  52.00   68
  2  ω    -17.00  34.00   0.50    1.00    --    3.55 -99.00 150.00  102
  3  ω     -7.00  33.00   0.50    1.00    --    3.55 -99.00   0.00   80
  4  ω    -36.00   0.00   0.50    1.00    --   -6.91 -38.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084984000
_diffrn_orient_matrix_UB_12      -0.0114117000
_diffrn_orient_matrix_UB_13      0.0571469000
_diffrn_orient_matrix_UB_21      -0.0084764000
_diffrn_orient_matrix_UB_22      -0.0238234000
_diffrn_orient_matrix_UB_23      -0.0256024000
_diffrn_orient_matrix_UB_31      0.0412026000
_diffrn_orient_matrix_UB_32      -0.0025395000
_diffrn_orient_matrix_UB_33      -0.0170454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.810
_reflns_Friedel_fraction_max     0.539
_reflns_number_gt                8663
_reflns_number_total             10321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         10321
_refine_ls_number_restraints     1642
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²+1.8076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained planarity
 C46A, C47A, C48A, C49A, C50A, C51A, C52A
 with sigma of 0.01
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C40A, N2A
 with sigma of 0.01
 C21A, C22A, C23A, C24A, C25A, C26A, C20A
 with sigma of 0.01
 C45A, C46A, C47A, O2A
 with sigma of 0.01
 C5A, C6A, C7A, C8A, C9A, C10A, C11A, C14A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C15A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3. Same fragment restrains
{C17, Al1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A,
C13A, C14A, C15A, C16A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A,
N1A, O1A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C17, Al1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15,
C16, C18, C19, C20, C21, C22, C23, C24, C25, C26, N1, O1}
{C43, Al2A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A,
C38A, C39A, C40A, C41A, C42A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A,
C52A, N2A, O2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C43, Al2, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39,
C40, C41, C42, C44, C45, C46, C47, C48, C49, C50, C51, C52, N2, O2}
4. Others
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(Al1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(N1A)=Sof(O1A)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(Al1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(N1)=Sof(O1)=FVAR(1)
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(Al2A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(C32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(N2A)=Sof(O2A)=
 1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(Al2)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=
 Sof(C35)=Sof(H35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(N2)=Sof(O2)=FVAR(2)
 Fixed Z: C37A(0.630361)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C30A(H30D,H30E,H30F), C38A(H38D,
 H38E,H38F), C42A(H42D,H42E,H42F), C2A(H2AA,H2AB,H2AC), C13A(H13D,H13E,H13F)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C37(H37), C40(H40), C37A(H37A), C40A(H40A), C11A(H11A),
 C14A(H14A)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C27(H27A,H27B), C29(H29A,H29B), C27A(H27C,H27D),
 C29A(H29C,H29D), C1A(H1AA,H1AB), C3A(H3AA,H3AB)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C33(H33), C34(H34), C35(H35), C45(H45), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C33A(H33A), C34A(H34A), C35A(H35A), C45A(H45A),
 C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A), C7A(H7A), C8A(H8A),
  C9A(H9A), C19A(H19A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17(H17D,H17E,H17F), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C43(H43A,H43B,H43C), C43(H43D,H43E,H43F), C30(H30A,H30B,H30C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C39A(H39D,H39E,H39F), C41A(H41D,H41E,H41F), C4A(H4AA,H4AB,H4AC), C12A(H12D,
 H12E,H12F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C17 C 0.3572(3) 0.0158(5) 0.2993(6) 0.0417(11) Uani 1 1 d D U . . .
H17A H 0.359123 0.065392 0.269710 0.063 Uiso 0.905(2) 1 calc R U P A 1
H17B H 0.330065 -0.059785 0.291981 0.063 Uiso 0.905(2) 1 calc R U P A 1
H17C H 0.411273 -0.001066 0.310484 0.063 Uiso 0.905(2) 1 calc R U P A 1
H17D H 0.412232 0.025071 0.310160 0.063 Uiso 0.095(2) 1 calc R U P A 2
H17E H 0.332116 0.094762 0.296973 0.063 Uiso 0.095(2) 1 calc R U P A 2
H17F H 0.356203 -0.023211 0.267135 0.063 Uiso 0.095(2) 1 calc R U P A 2
Al1 Al 0.17529(7) 0.14949(11) 0.3999(5) 0.0241(3) Uani 0.905(2) 1 d D U P A 1
C1 C 0.1108(3) 0.0462(4) 0.4451(6) 0.0314(9) Uani 0.905(2) 1 d D U P A 1
H1A H 0.144534 -0.019769 0.457538 0.038 Uiso 0.905(2) 1 calc R U P A 1
H1B H 0.093592 0.094707 0.473542 0.038 Uiso 0.905(2) 1 calc R U P A 1
C2 C 0.0350(5) -0.0091(7) 0.4190(6) 0.0422(19) Uani 0.905(2) 1 d D U P A 1
H2A H 0.051797 -0.059055 0.391347 0.063 Uiso 0.905(2) 1 calc R U P A 1
H2B H 0.000986 0.055763 0.407084 0.063 Uiso 0.905(2) 1 calc R U P A 1
H2C H 0.005519 -0.058239 0.442560 0.063 Uiso 0.905(2) 1 calc R U P A 1
C3 C 0.1127(3) 0.2826(4) 0.3690(6) 0.0392(10) Uani 0.905(2) 1 d D U P A 1
H3A H 0.074533 0.245955 0.345848 0.047 Uiso 0.905(2) 1 calc R U P A 1
H3B H 0.081336 0.321618 0.395190 0.047 Uiso 0.905(2) 1 calc R U P A 1
C4 C 0.1579(4) 0.3813(5) 0.3413(6) 0.0525(14) Uani 0.905(2) 1 d D U P A 1
H4A H 0.183415 0.346760 0.312249 0.079 Uiso 0.905(2) 1 calc R U P A 1
H4B H 0.198374 0.415925 0.362803 0.079 Uiso 0.905(2) 1 calc R U P A 1
H4C H 0.120727 0.444000 0.331117 0.079 Uiso 0.905(2) 1 calc R U P A 1
C5 C 0.2004(3) -0.0543(4) 0.3307(6) 0.0272(8) Uani 0.905(2) 1 d D U P A 1
C6 C 0.1536(3) -0.0404(4) 0.2867(6) 0.0344(9) Uani 0.905(2) 1 d D U P A 1
C7 C 0.1142(4) -0.1442(5) 0.2687(6) 0.0515(14) Uani 0.905(2) 1 d D U P A 1
H7 H 0.082868 -0.138356 0.239911 0.062 Uiso 0.905(2) 1 calc R U P A 1
C8 C 0.1205(4) -0.2556(6) 0.2928(6) 0.0600(16) Uani 0.905(2) 1 d D U P A 1
H8 H 0.093775 -0.323580 0.279918 0.072 Uiso 0.905(2) 1 calc R U P A 1
C9 C 0.1668(4) -0.2669(5) 0.3362(6) 0.0474(12) Uani 0.905(2) 1 d D U P A 1
H9 H 0.169997 -0.341987 0.352493 0.057 Uiso 0.905(2) 1 calc R U P A 1
C10 C 0.2083(3) -0.1662(4) 0.3553(6) 0.0341(9) Uani 0.905(2) 1 d D U P A 1
C11 C 0.1457(3) 0.0787(5) 0.2585(6) 0.0379(10) Uani 0.905(2) 1 d D U P A 1
H11 H 0.172362 0.142363 0.278395 0.046 Uiso 0.905(2) 1 calc R U P A 1
C12 C 0.1879(4) 0.0734(7) 0.2073(6) 0.0622(17) Uani 0.905(2) 1 d D U P A 1
H12A H 0.243549 0.050880 0.211818 0.093 Uiso 0.905(2) 1 calc R U P A 1
H12B H 0.184934 0.152246 0.191623 0.093 Uiso 0.905(2) 1 calc R U P A 1
H12C H 0.161471 0.013850 0.186605 0.093 Uiso 0.905(2) 1 calc R U P A 1
C13 C 0.0577(3) 0.1163(6) 0.2513(6) 0.0522(14) Uani 0.905(2) 1 d D U P A 1
H13A H 0.031990 0.061230 0.228317 0.078 Uiso 0.905(2) 1 calc R U P A 1
H13B H 0.055486 0.198022 0.238239 0.078 Uiso 0.905(2) 1 calc R U P A 1
H13C H 0.030102 0.113458 0.282944 0.078 Uiso 0.905(2) 1 calc R U P A 1
C14 C 0.2599(3) -0.1824(4) 0.4017(6) 0.0358(10) Uani 0.905(2) 1 d D U P A 1
H14 H 0.269870 -0.100828 0.415551 0.043 Uiso 0.905(2) 1 calc R U P A 1
C15 C 0.3426(4) -0.2386(7) 0.3890(6) 0.0552(16) Uani 0.905(2) 1 d D U P A 1
H15A H 0.334910 -0.316563 0.373179 0.083 Uiso 0.905(2) 1 calc R U P A 1
H15B H 0.373279 -0.249355 0.419253 0.083 Uiso 0.905(2) 1 calc R U P A 1
H15C H 0.371448 -0.185153 0.366805 0.083 Uiso 0.905(2) 1 calc R U P A 1
C16 C 0.2191(4) -0.2586(5) 0.4427(6) 0.0445(12) Uani 0.905(2) 1 d D U P A 1
H16A H 0.166306 -0.225969 0.449517 0.067 Uiso 0.905(2) 1 calc R U P A 1
H16B H 0.251279 -0.255615 0.472607 0.067 Uiso 0.905(2) 1 calc R U P A 1
H16C H 0.214202 -0.341853 0.431725 0.067 Uiso 0.905(2) 1 calc R U P A 1
C18 C 0.3119(3) 0.0827(4) 0.3397(5) 0.0253(8) Uani 0.905(2) 1 d D U P A 1
C19 C 0.3547(3) 0.1809(4) 0.3632(6) 0.0259(8) Uani 0.905(2) 1 d D U P A 1
H19 H 0.402682 0.206510 0.348249 0.031 Uiso 0.905(2) 1 calc R U P A 1
C20 C 0.3306(3) 0.2407(5) 0.4061(6) 0.0228(10) Uani 0.905(2) 1 d D U P A 1
C21 C 0.3828(2) 0.3370(3) 0.4282(5) 0.0223(7) Uani 0.905(2) 1 d D U P A 1
C22 C 0.3492(3) 0.4171(4) 0.4628(6) 0.0322(9) Uani 0.905(2) 1 d D U P A 1
H22 H 0.295691 0.406753 0.472828 0.039 Uiso 0.905(2) 1 calc R U P A 1
C23 C 0.3941(4) 0.5119(6) 0.4826(6) 0.0370(14) Uani 0.905(2) 1 d D U P A 1
H23 H 0.370600 0.564378 0.505805 0.044 Uiso 0.905(2) 1 calc R U P A 1
C24 C 0.4738(3) 0.5298(5) 0.4682(6) 0.0321(10) Uani 0.905(2) 1 d D U P A 1
H24 H 0.503435 0.595279 0.480755 0.038 Uiso 0.905(2) 1 calc R U P A 1
C25 C 0.5087(3) 0.4481(4) 0.4347(6) 0.0330(9) Uani 0.905(2) 1 d D U P A 1
H25 H 0.562671 0.457379 0.425582 0.040 Uiso 0.905(2) 1 calc R U P A 1
C26 C 0.4636(3) 0.3531(4) 0.4149(6) 0.0279(9) Uani 0.905(2) 1 d D U P A 1
H26 H 0.487610 0.299262 0.392406 0.034 Uiso 0.905(2) 1 calc R U P A 1
N1 N 0.2380(2) 0.0523(3) 0.3524(5) 0.0234(7) Uani 0.905(2) 1 d D U P A 1
O1 O 0.26273(18) 0.2184(3) 0.4283(5) 0.0283(7) Uani 0.905(2) 1 d D U P A 1
C43 C 0.3904(3) 0.4833(4) 0.6918(6) 0.0393(10) Uani 1 1 d D U . . .
H43A H 0.367548 0.536225 0.716704 0.059 Uiso 0.926(2) 1 calc R U P B 1
H43B H 0.425695 0.425175 0.707516 0.059 Uiso 0.926(2) 1 calc R U P B 1
H43C H 0.347767 0.440753 0.674673 0.059 Uiso 0.926(2) 1 calc R U P B 1
H43D H 0.333174 0.473144 0.687245 0.059 Uiso 0.074(2) 1 calc R U P B 2
H43E H 0.402992 0.568920 0.693721 0.059 Uiso 0.074(2) 1 calc R U P B 2
H43F H 0.406901 0.443593 0.722126 0.059 Uiso 0.074(2) 1 calc R U P B 2
Al2 Al 0.57583(8) 0.63943(11) 0.5987(5) 0.0277(3) Uani 0.926(2) 1 d D U P B 1
C27 C 0.6458(3) 0.5469(4) 0.5528(6) 0.0351(10) Uani 0.926(2) 1 d D U P B 1
H27A H 0.614569 0.480931 0.538036 0.042 Uiso 0.926(2) 1 calc R U P B 1
H27B H 0.662917 0.600553 0.525865 0.042 Uiso 0.926(2) 1 calc R U P B 1
C28 C 0.7208(3) 0.4930(6) 0.5781(6) 0.0478(16) Uani 0.926(2) 1 d D U P B 1
H28A H 0.752141 0.449015 0.553785 0.072 Uiso 0.926(2) 1 d R U P B 1
H28B H 0.704331 0.438325 0.604265 0.072 Uiso 0.926(2) 1 d R U P B 1
H28C H 0.752851 0.557825 0.591995 0.072 Uiso 0.926(2) 1 d R U P B 1
C29 C 0.6297(4) 0.7727(5) 0.6355(6) 0.0506(13) Uani 0.926(2) 1 d D U P B 1
H29A H 0.669017 0.736503 0.657980 0.061 Uiso 0.926(2) 1 calc R U P B 1
H29B H 0.659341 0.821978 0.611514 0.061 Uiso 0.926(2) 1 calc R U P B 1
C30 C 0.5758(4) 0.8578(5) 0.6660(6) 0.0592(16) Uani 0.926(2) 1 d D U P B 1
H30A H 0.535443 0.893107 0.644573 0.089 Uiso 0.926(2) 1 calc R U P B 1
H30B H 0.608180 0.921652 0.680379 0.089 Uiso 0.926(2) 1 calc R U P B 1
H30C H 0.549945 0.812189 0.692171 0.089 Uiso 0.926(2) 1 calc R U P B 1
C31 C 0.5500(3) 0.4194(4) 0.6606(5) 0.0273(8) Uani 0.926(2) 1 d D U P B 1
C32 C 0.5943(3) 0.4226(5) 0.7053(6) 0.0338(9) Uani 0.926(2) 1 d D U P B 1
C33 C 0.6369(3) 0.3186(5) 0.7192(6) 0.0418(11) Uani 0.926(2) 1 d D U P B 1
H33 H 0.667547 0.319899 0.748434 0.050 Uiso 0.926(2) 1 calc R U P B 1
C34 C 0.6347(3) 0.2125(5) 0.6905(6) 0.0439(11) Uani 0.926(2) 1 d D U P B 1
H34 H 0.663620 0.143694 0.700417 0.053 Uiso 0.926(2) 1 calc R U P B 1
C35 C 0.5893(3) 0.2103(4) 0.6472(6) 0.0381(10) Uani 0.926(2) 1 d D U P B 1
H35 H 0.587049 0.138709 0.628419 0.046 Uiso 0.926(2) 1 calc R U P B 1
C36 C 0.5467(3) 0.3132(4) 0.6308(6) 0.0303(8) Uani 0.926(2) 1 d D U P B 1
C37 C 0.5963(3) 0.5336(5) 0.7393(6) 0.0397(10) Uani 0.926(2) 1 d D U P B 1
H37 H 0.563776 0.598631 0.724041 0.048 Uiso 0.926(2) 1 calc R U P B 1
C38 C 0.5594(5) 0.5012(7) 0.7902(6) 0.0670(18) Uani 0.926(2) 1 d D U P B 1
H38A H 0.506397 0.467274 0.785328 0.100 Uiso 0.926(2) 1 calc R U P B 1
H38B H 0.555518 0.573686 0.810299 0.100 Uiso 0.926(2) 1 calc R U P B 1
H38C H 0.593164 0.442356 0.806739 0.100 Uiso 0.926(2) 1 calc R U P B 1
C39 C 0.6828(4) 0.5816(7) 0.7472(6) 0.0655(18) Uani 0.926(2) 1 d D U P B 1
H39A H 0.716694 0.516290 0.758919 0.098 Uiso 0.926(2) 1 calc R U P B 1
H39B H 0.682166 0.646284 0.771457 0.098 Uiso 0.926(2) 1 calc R U P B 1
H39C H 0.703616 0.612144 0.716040 0.098 Uiso 0.926(2) 1 calc R U P B 1
C40 C 0.4972(3) 0.3057(5) 0.5836(6) 0.0355(10) Uani 0.926(2) 1 d D U P B 1
H40 H 0.489142 0.389462 0.571519 0.043 Uiso 0.926(2) 1 calc R U P B 1
C41 C 0.4137(3) 0.2509(6) 0.5932(6) 0.0500(14) Uani 0.926(2) 1 d D U P B 1
H41A H 0.419408 0.167068 0.603243 0.075 Uiso 0.926(2) 1 calc R U P B 1
H41B H 0.382098 0.255059 0.563074 0.075 Uiso 0.926(2) 1 calc R U P B 1
H41C H 0.387130 0.296143 0.619197 0.075 Uiso 0.926(2) 1 calc R U P B 1
C42 C 0.5397(4) 0.2351(5) 0.5423(6) 0.0502(13) Uani 0.926(2) 1 d D U P B 1
H42A H 0.594497 0.263508 0.539206 0.075 Uiso 0.926(2) 1 calc R U P B 1
H42B H 0.511812 0.247730 0.511181 0.075 Uiso 0.926(2) 1 calc R U P B 1
H42C H 0.539795 0.149520 0.550270 0.075 Uiso 0.926(2) 1 calc R U P B 1
C44 C 0.4380(3) 0.5586(4) 0.6546(6) 0.0286(8) Uani 0.926(2) 1 d D U P B 1
C45 C 0.3963(3) 0.6607(4) 0.6335(6) 0.0296(9) Uani 0.926(2) 1 d D U P B 1
H45 H 0.348408 0.683983 0.649048 0.036 Uiso 0.926(2) 1 calc R U P B 1
C46 C 0.4198(2) 0.7282(4) 0.5925(5) 0.0257(8) Uani 0.926(2) 1 d D U P B 1
C47 C 0.3702(2) 0.8253(4) 0.5704(6) 0.0273(8) Uani 0.926(2) 1 d D U P B 1
C48 C 0.4010(3) 0.8943(5) 0.5311(6) 0.0375(10) Uani 0.926(2) 1 d D U P B 1
H48 H 0.451682 0.875947 0.517983 0.045 Uiso 0.926(2) 1 calc R U P B 1
C49 C 0.3563(4) 0.9910(6) 0.5112(6) 0.0419(14) Uani 0.926(2) 1 d D U P B 1
H49 H 0.377392 1.036214 0.484823 0.050 Uiso 0.926(2) 1 calc R U P B 1
C50 C 0.2817(3) 1.0202(4) 0.5301(6) 0.0359(10) Uani 0.926(2) 1 d D U P B 1
H50 H 0.253044 1.086495 0.517404 0.043 Uiso 0.926(2) 1 calc R U P B 1
C51 C 0.2501(3) 0.9513(5) 0.5677(6) 0.0440(12) Uani 0.926(2) 1 d D U P B 1
H51 H 0.198876 0.969996 0.579996 0.053 Uiso 0.926(2) 1 calc R U P B 1
C52 C 0.2924(3) 0.8534(4) 0.5883(6) 0.0391(11) Uani 0.926(2) 1 d D U P B 1
H52 H 0.269393 0.806811 0.613663 0.047 Uiso 0.926(2) 1 calc R U P B 1
N2 N 0.5132(2) 0.5310(3) 0.6419(5) 0.0262(7) Uani 0.926(2) 1 d D U P B 1
O2 O 0.48930(18) 0.7059(3) 0.5696(5) 0.0302(6) Uani 0.926(2) 1 d D U P B 1
Al2A Al 0.5716(8) 0.3511(11) 0.5931(7) 0.027(2) Uani 0.074(2) 1 d D U P B 2
C27A C 0.638(2) 0.225(3) 0.6270(15) 0.036(4) Uani 0.074(2) 1 d D U P B 2
H27C H 0.607631 0.192139 0.654950 0.043 Uiso 0.074(2) 1 calc R U P B 2
H27D H 0.648799 0.159251 0.603794 0.043 Uiso 0.074(2) 1 calc R U P B 2
C28A C 0.718(3) 0.278(5) 0.646(3) 0.059(10) Uani 0.074(2) 1 d D U P B 2
H28D H 0.749040 0.308998 0.618453 0.089 Uiso 0.074(2) 1 d R U P B 2
H28E H 0.748040 0.213508 0.662223 0.089 Uiso 0.074(2) 1 d R U P B 2
H28F H 0.708200 0.342408 0.669613 0.089 Uiso 0.074(2) 1 d R U P B 2
C29A C 0.6328(19) 0.449(3) 0.5444(12) 0.033(5) Uani 0.074(2) 1 d D U P B 2
H29C H 0.651732 0.395210 0.518016 0.039 Uiso 0.074(2) 1 calc R U P B 2
H29D H 0.596170 0.507717 0.529216 0.039 Uiso 0.074(2) 1 calc R U P B 2
C30A C 0.706(3) 0.519(6) 0.565(2) 0.038(9) Uani 0.074(2) 1 d D U P B 2
H30D H 0.752088 0.503627 0.544720 0.058 Uiso 0.074(2) 1 d R U P B 2
H30E H 0.716348 0.491777 0.598850 0.058 Uiso 0.074(2) 1 d R U P B 2
H30F H 0.693838 0.604767 0.565500 0.058 Uiso 0.074(2) 1 d R U P B 2
C31A C 0.5579(9) 0.5146(19) 0.6799(8) 0.037(3) Uani 0.074(2) 1 d D U P B 2
C32A C 0.5711(13) 0.640(2) 0.6745(6) 0.044(4) Uani 0.074(2) 1 d D U P B 2
C33A C 0.6145(17) 0.700(3) 0.7116(8) 0.050(5) Uani 0.074(2) 1 d D U P B 2
H33A H 0.623724 0.783874 0.708535 0.060 Uiso 0.074(2) 1 calc R U P B 2
C34A C 0.6445(19) 0.639(3) 0.7532(10) 0.054(5) Uani 0.074(2) 1 d D U P B 2
H34A H 0.673434 0.681119 0.777612 0.064 Uiso 0.074(2) 1 calc R U P B 2
C35A C 0.6308(18) 0.515(3) 0.7579(11) 0.049(4) Uani 0.074(2) 1 d D U P B 2
H35A H 0.650742 0.473816 0.785738 0.059 Uiso 0.074(2) 1 calc R U P B 2
C36A C 0.5878(15) 0.450(2) 0.7216(10) 0.041(3) Uani 0.074(2) 1 d D U P B 2
C37A C 0.5407(18) 0.715(3) 0.630361 0.046(4) Uani 0.074(2) 1 d D U P B 2
H37A H 0.500926 0.668905 0.610896 0.055 Uiso 0.074(2) 1 calc R U P B 2
C38A C 0.503(4) 0.833(4) 0.6512(17) 0.068(10) Uani 0.074(2) 1 d D U P B 2
H38D H 0.484185 0.819086 0.684691 0.101 Uiso 0.074(2) 1 d R U P B 2
H38E H 0.544845 0.894246 0.651691 0.101 Uiso 0.074(2) 1 d R U P B 2
H38F H 0.458755 0.861746 0.630931 0.101 Uiso 0.074(2) 1 d R U P B 2
C39A C 0.612(3) 0.755(5) 0.5969(16) 0.045(8) Uani 0.074(2) 1 d D U P B 2
H39D H 0.659249 0.769134 0.617394 0.067 Uiso 0.074(2) 1 calc R U P B 2
H39E H 0.598527 0.829193 0.579607 0.067 Uiso 0.074(2) 1 calc R U P B 2
H39F H 0.623938 0.691980 0.573025 0.067 Uiso 0.074(2) 1 calc R U P B 2
C40A C 0.5749(19) 0.315(2) 0.7289(14) 0.046(4) Uani 0.074(2) 1 d D U P B 2
H40A H 0.563351 0.278166 0.696258 0.055 Uiso 0.074(2) 1 calc R U P B 2
C41A C 0.503(3) 0.292(5) 0.763(2) 0.066(13) Uani 0.074(2) 1 d D U P B 2
H41D H 0.518576 0.303103 0.797506 0.099 Uiso 0.074(2) 1 calc R U P B 2
H41E H 0.483705 0.209255 0.758744 0.099 Uiso 0.074(2) 1 calc R U P B 2
H41F H 0.459826 0.347764 0.755222 0.099 Uiso 0.074(2) 1 calc R U P B 2
C42A C 0.650(2) 0.253(4) 0.750(2) 0.051(8) Uani 0.074(2) 1 d D U P B 2
H42D H 0.685314 0.227242 0.724158 0.076 Uiso 0.074(2) 1 d R U P B 2
H42E H 0.677394 0.309982 0.771828 0.076 Uiso 0.074(2) 1 d R U P B 2
H42F H 0.633114 0.183282 0.769728 0.076 Uiso 0.074(2) 1 d R U P B 2
C44A C 0.4343(12) 0.428(3) 0.6483(13) 0.031(3) Uani 0.074(2) 1 d D U P B 2
C45A C 0.3924(18) 0.327(3) 0.6268(14) 0.030(5) Uani 0.074(2) 1 d D U P B 2
H45A H 0.344917 0.302056 0.642551 0.036 Uiso 0.074(2) 1 calc R U P B 2
C46A C 0.4154(12) 0.2623(19) 0.5848(10) 0.033(4) Uani 0.074(2) 1 d D U P B 2
C47A C 0.3653(13) 0.1645(17) 0.5637(9) 0.029(5) Uani 0.074(2) 1 d D U P B 2
C48A C 0.3978(18) 0.088(3) 0.5274(13) 0.029(7) Uani 0.074(2) 1 d D U P B 2
H48A H 0.450792 0.099449 0.516683 0.035 Uiso 0.074(2) 1 calc R U P B 2
C49A C 0.351(2) -0.005(4) 0.5069(15) 0.028(8) Uani 0.074(2) 1 d D U P B 2
H49A H 0.372812 -0.056290 0.482605 0.034 Uiso 0.074(2) 1 calc R U P B 2
C50A C 0.273(2) -0.023(3) 0.5223(14) 0.024(7) Uani 0.074(2) 1 d D U P B 2
H50A H 0.242022 -0.085541 0.508412 0.028 Uiso 0.074(2) 1 calc R U P B 2
C51A C 0.2398(17) 0.051(3) 0.5579(14) 0.025(6) Uani 0.074(2) 1 d D U P B 2
H51A H 0.186715 0.038023 0.568152 0.030 Uiso 0.074(2) 1 calc R U P B 2
C52A C 0.2847(14) 0.145(3) 0.5792(12) 0.027(6) Uani 0.074(2) 1 d D U P B 2
H52A H 0.261610 0.195424 0.603454 0.032 Uiso 0.074(2) 1 calc R U P B 2
N2A N 0.5126(10) 0.449(2) 0.6416(10) 0.031(3) Uani 0.074(2) 1 d D U P B 2
O2A O 0.4848(12) 0.289(3) 0.5628(10) 0.035(4) Uani 0.074(2) 1 d D U P B 2
Al1A Al 0.1717(7) -0.1423(10) 0.3928(7) 0.034(2) Uani 0.095(2) 1 d D U P A 2
C1A C 0.1117(18) -0.267(3) 0.3542(15) 0.049(4) Uani 0.095(2) 1 d D U P A 2
H1AA H 0.070831 -0.303346 0.375532 0.058 Uiso 0.095(2) 1 calc R U P A 2
H1AB H 0.084237 -0.227361 0.326482 0.058 Uiso 0.095(2) 1 calc R U P A 2
C2A C 0.167(3) -0.370(4) 0.333(2) 0.056(8) Uani 0.095(2) 1 d D U P A 2
H2AA H 0.215234 -0.333850 0.319175 0.084 Uiso 0.095(2) 1 d R U P A 2
H2AB H 0.182464 -0.424930 0.359705 0.084 Uiso 0.095(2) 1 d R U P A 2
H2AC H 0.138724 -0.413940 0.307825 0.084 Uiso 0.095(2) 1 d R U P A 2
C3A C 0.1046(17) -0.052(3) 0.4408(12) 0.036(5) Uani 0.095(2) 1 d D U P A 2
H3AA H 0.083567 -0.110482 0.464821 0.044 Uiso 0.095(2) 1 calc R U P A 2
H3AB H 0.139572 0.003586 0.458922 0.044 Uiso 0.095(2) 1 calc R U P A 2
C4A C 0.034(4) 0.021(7) 0.421(2) 0.032(8) Uani 0.095(2) 1 d D U P A 2
H4AA H 0.030774 0.010068 0.385093 0.048 Uiso 0.095(2) 1 calc R U P A 2
H4AB H 0.041911 0.105712 0.428259 0.048 Uiso 0.095(2) 1 calc R U P A 2
H4AC H -0.015023 -0.007423 0.435972 0.048 Uiso 0.095(2) 1 calc R U P A 2
C5A C 0.1995(10) 0.0733(14) 0.3293(8) 0.030(3) Uani 0.095(2) 1 d D U P A 2
C6A C 0.2023(11) 0.1793(17) 0.3598(9) 0.034(3) Uani 0.095(2) 1 d D U P A 2
C7A C 0.1576(14) 0.281(2) 0.3451(11) 0.042(4) Uani 0.095(2) 1 d D U P A 2
H7A H 0.158578 0.351311 0.364552 0.050 Uiso 0.095(2) 1 calc R U P A 2
C8A C 0.1116(17) 0.278(2) 0.3018(12) 0.043(4) Uani 0.095(2) 1 d D U P A 2
H8A H 0.081883 0.346945 0.292485 0.052 Uiso 0.095(2) 1 calc R U P A 2
C9A C 0.1096(15) 0.173(2) 0.2722(11) 0.040(4) Uani 0.095(2) 1 d D U P A 2
H9A H 0.078715 0.172668 0.243144 0.048 Uiso 0.095(2) 1 calc R U P A 2
C10A C 0.1536(12) 0.0691(19) 0.2857(9) 0.037(3) Uani 0.095(2) 1 d D U P A 2
C11A C 0.2523(14) 0.184(3) 0.4071(10) 0.027(4) Uani 0.095(2) 1 d D U P A 2
H11A H 0.254342 0.100140 0.420542 0.032 Uiso 0.095(2) 1 calc R U P A 2
C12A C 0.3395(16) 0.221(5) 0.3945(17) 0.023(6) Uani 0.095(2) 1 d D U P A 2
H12D H 0.373304 0.149640 0.393724 0.034 Uiso 0.095(2) 1 calc R U P A 2
H12E H 0.359152 0.276631 0.419527 0.034 Uiso 0.095(2) 1 calc R U P A 2
H12F H 0.340603 0.260315 0.362379 0.034 Uiso 0.095(2) 1 calc R U P A 2
C13A C 0.217(2) 0.264(4) 0.4475(13) 0.041(7) Uani 0.095(2) 1 d D U P A 2
H13D H 0.184426 0.216082 0.469871 0.061 Uiso 0.095(2) 1 d R U P A 2
H13E H 0.183676 0.326653 0.432521 0.061 Uiso 0.095(2) 1 d R U P A 2
H13F H 0.260006 0.302202 0.465881 0.061 Uiso 0.095(2) 1 d R U P A 2
C14A C 0.1504(17) -0.044(2) 0.2529(11) 0.042(4) Uani 0.095(2) 1 d D U P A 2
H14A H 0.180562 -0.109643 0.269371 0.050 Uiso 0.095(2) 1 calc R U P A 2
C15A C 0.191(3) -0.015(4) 0.2021(13) 0.043(7) Uani 0.095(2) 1 d D U P A 2
H15D H 0.162262 0.049586 0.185795 0.064 Uiso 0.095(2) 1 calc R U P A 2
H15E H 0.189866 -0.087189 0.181444 0.064 Uiso 0.095(2) 1 calc R U P A 2
H15F H 0.246100 0.008933 0.207632 0.064 Uiso 0.095(2) 1 calc R U P A 2
C16A C 0.063(2) -0.087(4) 0.2437(18) 0.048(7) Uani 0.095(2) 1 d D U P A 2
H16D H 0.033739 -0.087231 0.274780 0.072 Uiso 0.095(2) 1 calc R U P A 2
H16E H 0.063668 -0.168594 0.230157 0.072 Uiso 0.095(2) 1 calc R U P A 2
H16F H 0.036846 -0.033099 0.220486 0.072 Uiso 0.095(2) 1 calc R U P A 2
C18A C 0.3113(12) -0.062(2) 0.3369(13) 0.030(3) Uani 0.095(2) 1 d D U P A 2
C19A C 0.3527(17) -0.162(3) 0.3603(13) 0.034(4) Uani 0.095(2) 1 d D U P A 2
H19A H 0.401515 -0.186388 0.346076 0.041 Uiso 0.095(2) 1 calc R U P A 2
C20A C 0.3270(14) -0.226(3) 0.4018(13) 0.035(4) Uani 0.095(2) 1 d D U P A 2
C21A C 0.3769(13) -0.3267(18) 0.4231(10) 0.037(5) Uani 0.095(2) 1 d D U P A 2
C22A C 0.3447(17) -0.399(3) 0.4610(12) 0.038(6) Uani 0.095(2) 1 d D U P A 2
H22A H 0.292613 -0.384634 0.472750 0.046 Uiso 0.095(2) 1 calc R U P A 2
C23A C 0.391(2) -0.493(3) 0.4811(14) 0.039(8) Uani 0.095(2) 1 d D U P A 2
H23A H 0.368458 -0.540682 0.506456 0.047 Uiso 0.095(2) 1 calc R U P A 2
C24A C 0.468(2) -0.517(3) 0.4647(15) 0.038(7) Uani 0.095(2) 1 d D U P A 2
H24A H 0.498506 -0.580494 0.478668 0.045 Uiso 0.095(2) 1 calc R U P A 2
C25A C 0.5008(17) -0.445(3) 0.4267(15) 0.040(7) Uani 0.095(2) 1 d D U P A 2
H25A H 0.552900 -0.459561 0.415030 0.048 Uiso 0.095(2) 1 calc R U P A 2
C26A C 0.4549(14) -0.352(2) 0.4066(13) 0.040(6) Uani 0.095(2) 1 d D U P A 2
H26A H 0.476945 -0.304133 0.381212 0.048 Uiso 0.095(2) 1 calc R U P A 2
N1A N 0.2360(10) -0.0360(17) 0.3489(10) 0.030(3) Uani 0.095(2) 1 d D U P A 2
O1A O 0.2580(11) -0.207(2) 0.4237(10) 0.034(4) Uani 0.095(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C17 C18 1.503(6) . ?
C17 C18A 1.521(12) . ?
Al1 C1 1.967(4) . ?
Al1 C3 1.966(5) . ?
Al1 N1 1.953(4) . ?
Al1 O1 1.799(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.556(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.416(6) . ?
C5 C10 1.396(6) . ?
C5 N1 1.443(5) . ?
C6 C7 1.393(7) . ?
C6 C11 1.509(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(7) . ?
C10 C14 1.514(7) . ?
C11 H11 0.9800 . ?
C11 C12 1.536(8) . ?
C11 C13 1.524(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.537(8) . ?
C14 C16 1.533(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C19 1.430(6) . ?
C18 N1 1.310(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(6) . ?
C20 C21 1.484(6) . ?
C20 O1 1.292(6) . ?
C21 C22 1.390(6) . ?
C21 C26 1.394(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C43 C44 1.511(6) . ?
C43 C44A 1.497(13) . ?
Al2 C27 1.967(5) . ?
Al2 C29 1.970(5) . ?
Al2 N2 1.951(4) . ?
Al2 O2 1.783(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.530(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.401(6) . ?
C31 C36 1.409(6) . ?
C31 N2 1.452(5) . ?
C32 C33 1.388(7) . ?
C32 C37 1.517(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(6) . ?
C36 C40 1.506(6) . ?
C37 H37 0.9800 . ?
C37 C38 1.531(8) . ?
C37 C39 1.538(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.526(7) . ?
C40 C42 1.519(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 C45 1.427(6) . ?
C44 N2 1.323(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(6) . ?
C46 C47 1.466(6) . ?
C46 O2 1.324(5) . ?
C47 C48 1.389(6) . ?
C47 C52 1.405(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.361(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(7) . ?
C52 H52 0.9300 . ?
Al2A C27A 1.976(13) . ?
Al2A C29A 1.966(13) . ?
Al2A N2A 1.946(11) . ?
Al2A O2A 1.780(12) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.534(16) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9602 . ?
C28A H28F 0.9602 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.529(16) . ?
C30A H30D 0.9599 . ?
C30A H30E 0.9602 . ?
C30A H30F 0.9601 . ?
C31A C32A 1.398(13) . ?
C31A C36A 1.409(13) . ?
C31A N2A 1.454(12) . ?
C32A C33A 1.389(14) . ?
C32A C37A 1.521(14) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.389(15) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.381(15) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.395(14) . ?
C36A C40A 1.507(14) . ?
C37A H37A 0.9800 . ?
C37A C38A 1.540(15) . ?
C37A C39A 1.546(15) . ?
C38A H38D 0.9599 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9601 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40A 0.9800 . ?
C40A C41A 1.530(15) . ?
C40A C42A 1.522(15) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9601 . ?
C42A H42E 0.9598 . ?
C42A H42F 0.9600 . ?
C44A C45A 1.425(14) . ?
C44A N2A 1.327(13) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.378(14) . ?
C46A C47A 1.465(13) . ?
C46A O2A 1.322(13) . ?
C47A C48A 1.388(14) . ?
C47A C52A 1.410(14) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.396(15) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.368(14) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.360(14) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.393(14) . ?
C52A H52A 0.9300 . ?
Al1A C1A 1.976(13) . ?
Al1A C3A 1.961(13) . ?
Al1A N1A 1.963(11) . ?
Al1A O1A 1.795(12) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.557(16) . ?
C2A H2AA 0.9598 . ?
C2A H2AB 0.9601 . ?
C2A H2AC 0.9601 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.509(16) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C6A 1.417(13) . ?
C5A C10A 1.393(13) . ?
C5A N1A 1.437(12) . ?
C6A C7A 1.391(14) . ?
C6A C11A 1.511(14) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.383(15) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.395(15) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.398(14) . ?
C10A C14A 1.514(14) . ?
C11A H11A 0.9800 . ?
C11A C12A 1.536(15) . ?
C11A C13A 1.515(15) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9599 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.544(15) . ?
C14A C16A 1.542(15) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C18A C19A 1.433(13) . ?
C18A N1A 1.317(13) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.378(13) . ?
C20A C21A 1.486(13) . ?
C20A O1A 1.297(13) . ?
C21A C22A 1.392(14) . ?
C21A C26A 1.390(14) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.382(15) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.388(14) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.390(14) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.380(14) . ?
C26A H26A 0.9300 . ?

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
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C18A C17 H17D 109.5 . . ?
C18A C17 H17E 109.5 . . ?
C18A C17 H17F 109.5 . . ?
C3 Al1 C1 113.4(2) . . ?
N1 Al1 C1 111.98(17) . . ?
N1 Al1 C3 114.2(2) . . ?
O1 Al1 C1 114.57(18) . . ?
O1 Al1 C3 106.84(19) . . ?
O1 Al1 N1 94.37(15) . . ?
Al1 C1 H1A 109.1 . . ?
Al1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 Al1 112.6(4) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C3 H3A 107.7 . . ?
Al1 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 Al1 118.4(4) . . ?
C4 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 118.9(4) . . ?
C10 C5 C6 122.5(4) . . ?
C10 C5 N1 118.6(4) . . ?
C5 C6 C11 123.6(4) . . ?
C7 C6 C5 117.0(5) . . ?
C7 C6 C11 119.4(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C14 122.8(4) . . ?
C9 C10 C5 118.3(5) . . ?
C9 C10 C14 118.9(5) . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C12 111.8(5) . . ?
C6 C11 C13 112.2(4) . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 109.3(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.3 . . ?
C10 C14 C15 111.6(5) . . ?
C10 C14 C16 113.6(4) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C16 C14 C15 109.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C18 C17 115.7(4) . . ?
N1 C18 C17 121.7(4) . . ?
N1 C18 C19 122.6(4) . . ?
C18 C19 H19 117.4 . . ?
C20 C19 C18 125.2(4) . . ?
C20 C19 H19 117.4 . . ?
C19 C20 C21 120.0(4) . . ?
O1 C20 C19 123.0(4) . . ?
O1 C20 C21 117.0(4) . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 C26 118.2(4) . . ?
C26 C21 C20 123.0(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C5 N1 Al1 118.2(3) . . ?
C18 N1 Al1 121.7(3) . . ?
C18 N1 C5 120.2(3) . . ?
C20 O1 Al1 125.6(3) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C44A C43 H43D 109.5 . . ?
C44A C43 H43E 109.5 . . ?
C44A C43 H43F 109.5 . . ?
C27 Al2 C29 115.2(2) . . ?
N2 Al2 C27 111.62(19) . . ?
N2 Al2 C29 113.2(2) . . ?
O2 Al2 C27 114.06(19) . . ?
O2 Al2 C29 106.2(2) . . ?
O2 Al2 N2 94.60(15) . . ?
Al2 C27 H27A 108.9 . . ?
Al2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 Al2 113.5(4) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al2 C29 H29A 108.0 . . ?
Al2 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 Al2 117.0(4) . . ?
C30 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.4(4) . . ?
C32 C31 N2 119.4(4) . . ?
C36 C31 N2 118.8(4) . . ?
C31 C32 C37 122.8(4) . . ?
C33 C32 C31 118.3(4) . . ?
C33 C32 C37 118.9(4) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C40 122.6(4) . . ?
C35 C36 C31 117.9(4) . . ?
C35 C36 C40 119.5(4) . . ?
C32 C37 H37 108.6 . . ?
C32 C37 C38 109.8(5) . . ?
C32 C37 C39 112.0(4) . . ?
C38 C37 H37 108.6 . . ?
C38 C37 C39 109.1(5) . . ?
C39 C37 H37 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.4 . . ?
C36 C40 C41 111.9(4) . . ?
C36 C40 C42 112.7(4) . . ?
C41 C40 H40 107.4 . . ?
C42 C40 H40 107.4 . . ?
C42 C40 C41 109.9(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C44 C43 115.8(4) . . ?
N2 C44 C43 122.2(4) . . ?
N2 C44 C45 122.1(4) . . ?
C44 C45 H45 116.7 . . ?
C46 C45 C44 126.7(4) . . ?
C46 C45 H45 116.7 . . ?
C45 C46 C47 123.5(4) . . ?
O2 C46 C45 120.9(4) . . ?
O2 C46 C47 115.7(4) . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 C52 118.3(4) . . ?
C52 C47 C46 122.2(4) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.6(5) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 H52 120.2 . . ?
C51 C52 C47 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C31 N2 Al2 119.4(3) . . ?
C44 N2 Al2 120.7(3) . . ?
C44 N2 C31 119.8(3) . . ?
C46 O2 Al2 124.7(3) . . ?
C29A Al2A C27A 113.4(12) . . ?
N2A Al2A C27A 110.8(12) . . ?
N2A Al2A C29A 113.5(12) . . ?
O2A Al2A C27A 112.9(12) . . ?
O2A Al2A C29A 108.8(11) . . ?
O2A Al2A N2A 96.3(9) . . ?
Al2A C27A H27C 109.2 . . ?
Al2A C27A H27D 109.2 . . ?
H27C C27A H27D 107.9 . . ?
C28A C27A Al2A 111.9(17) . . ?
C28A C27A H27C 109.2 . . ?
C28A C27A H27D 109.2 . . ?
C27A C28A H28D 109.6 . . ?
C27A C28A H28E 108.7 . . ?
C27A C28A H28F 110.1 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
Al2A C29A H29C 108.4 . . ?
Al2A C29A H29D 108.4 . . ?
H29C C29A H29D 107.4 . . ?
C30A C29A Al2A 115.7(18) . . ?
C30A C29A H29C 108.4 . . ?
C30A C29A H29D 108.4 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.6 . . ?
C29A C30A H30F 109.3 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A C36A 121.2(13) . . ?
C32A C31A N2A 119.4(15) . . ?
C36A C31A N2A 119.4(15) . . ?
C31A C32A C37A 123.9(16) . . ?
C33A C32A C31A 118.1(14) . . ?
C33A C32A C37A 118.0(15) . . ?
C32A C33A H33A 119.1 . . ?
C34A C33A C32A 121.9(17) . . ?
C34A C33A H33A 119.1 . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A C33A 119.2(17) . . ?
C35A C34A H34A 120.4 . . ?
C34A C35A H35A 119.3 . . ?
C34A C35A C36A 121.3(17) . . ?
C36A C35A H35A 119.3 . . ?
C31A C36A C40A 123.0(16) . . ?
C35A C36A C31A 118.3(14) . . ?
C35A C36A C40A 118.7(16) . . ?
C32A C37A H37A 110.7 . . ?
C32A C37A C38A 107.8(18) . . ?
C32A C37A C39A 110.3(17) . . ?
C38A C37A H37A 110.7 . . ?
C38A C37A C39A 106.4(19) . . ?
C39A C37A H37A 110.7 . . ?
C37A C38A H38D 109.3 . . ?
C37A C38A H38E 107.0 . . ?
C37A C38A H38F 112.0 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C40A H40A 108.3 . . ?
C36A C40A C41A 110.6(19) . . ?
C36A C40A C42A 111.7(19) . . ?
C41A C40A H40A 108.3 . . ?
C42A C40A H40A 108.3 . . ?
C42A C40A C41A 109.5(19) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 110.6 . . ?
C40A C42A H42E 108.9 . . ?
C40A C42A H42F 108.9 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C45A C44A C43 113.0(14) . . ?
N2A C44A C43 120.3(13) . . ?
N2A C44A C45A 123.9(16) . . ?
C44A C45A H45A 116.9 . . ?
C46A C45A C44A 126.2(16) . . ?
C46A C45A H45A 116.9 . . ?
C45A C46A C47A 122.0(14) . . ?
O2A C46A C45A 119.2(15) . . ?
O2A C46A C47A 118.7(14) . . ?
C48A C47A C46A 119.3(15) . . ?
C48A C47A C52A 118.7(14) . . ?
C52A C47A C46A 122.0(15) . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0(16) . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 119.7 . . ?
C50A C49A C48A 120.6(17) . . ?
C50A C49A H49A 119.7 . . ?
C49A C50A H50A 119.9 . . ?
C51A C50A C49A 120.3(17) . . ?
C51A C50A H50A 119.9 . . ?
C50A C51A H51A 119.6 . . ?
C50A C51A C52A 120.8(17) . . ?
C52A C51A H51A 119.6 . . ?
C47A C52A H52A 120.2 . . ?
C51A C52A C47A 119.5(16) . . ?
C51A C52A H52A 120.2 . . ?
C31A N2A Al2A 118.8(9) . . ?
C44A N2A Al2A 118.7(11) . . ?
C44A N2A C31A 119.6(12) . . ?
C46A O2A Al2A 125.5(14) . . ?
C3A Al1A C1A 113.8(11) . . ?
C3A Al1A N1A 113.5(11) . . ?
N1A Al1A C1A 111.6(12) . . ?
O1A Al1A C1A 111.4(11) . . ?
O1A Al1A C3A 110.4(11) . . ?
O1A Al1A N1A 94.6(9) . . ?
Al1A C1A H1AA 109.0 . . ?
Al1A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A Al1A 112.9(16) . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 110.1 . . ?
C1A C2A H2AC 108.9 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Al1A C3A H3AA 107.8 . . ?
Al1A C3A H3AB 107.8 . . ?
H3AA C3A H3AB 107.1 . . ?
C4A C3A Al1A 118(2) . . ?
C4A C3A H3AA 107.8 . . ?
C4A C3A H3AB 107.8 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A N1A 117.2(14) . . ?
C10A C5A C6A 121.8(13) . . ?
C10A C5A N1A 120.4(15) . . ?
C5A C6A C11A 121.6(14) . . ?
C7A C6A C5A 118.2(13) . . ?
C7A C6A C11A 120.2(15) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A C6A 120.9(16) . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(16) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 119.6 . . ?
C8A C9A C10A 120.9(16) . . ?
C10A C9A H9A 119.6 . . ?
C5A C10A C9A 118.1(14) . . ?
C5A C10A C14A 122.0(15) . . ?
C9A C10A C14A 119.9(15) . . ?
C6A C11A H11A 107.2 . . ?
C6A C11A C12A 109.7(17) . . ?
C6A C11A C13A 113.7(17) . . ?
C12A C11A H11A 107.2 . . ?
C13A C11A H11A 107.2 . . ?
C13A C11A C12A 111.4(18) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.7 . . ?
C11A C13A H13E 109.7 . . ?
C11A C13A H13F 109.0 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C10A C14A H14A 108.8 . . ?
C10A C14A C15A 109.2(17) . . ?
C10A C14A C16A 112.0(17) . . ?
C15A C14A H14A 108.8 . . ?
C16A C14A H14A 108.8 . . ?
C16A C14A C15A 109.2(18) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19A C18A C17 118.6(13) . . ?
N1A C18A C17 120.6(12) . . ?
N1A C18A C19A 120.8(13) . . ?
C18A C19A H19A 116.9 . . ?
C20A C19A C18A 126.2(16) . . ?
C20A C19A H19A 116.9 . . ?
C19A C20A C21A 120.8(14) . . ?
O1A C20A C19A 123.6(15) . . ?
O1A C20A C21A 115.6(14) . . ?
C22A C21A C20A 119.2(15) . . ?
C26A C21A C20A 122.7(15) . . ?
C26A C21A C22A 118.2(14) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A C21A 119.7(16) . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A H23A 119.1 . . ?
C22A C23A C24A 121.8(17) . . ?
C24A C23A H23A 119.1 . . ?
C23A C24A H24A 120.7 . . ?
C23A C24A C25A 118.6(16) . . ?
C25A C24A H24A 120.7 . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A C24A 119.5(17) . . ?
C26A C25A H25A 120.3 . . ?
C21A C26A H26A 118.9 . . ?
C25A C26A C21A 122.2(16) . . ?
C25A C26A H26A 118.9 . . ?
C5A N1A Al1A 118.9(10) . . ?
C18A N1A Al1A 121.8(10) . . ?
C18A N1A C5A 119.3(12) . . ?
C20A O1A Al1A 123.6(15) . . ?

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
C17 C18 C19 C20 -168.6(5) . . . . ?
C17 C18 N1 Al1 -173.6(3) . . . . ?
C17 C18 N1 C5 5.6(6) . . . . ?
C17 C18A C19A C20A 166(4) . . . . ?
C17 C18A N1A Al1A 175(2) . . . . ?
C17 C18A N1A C5A -5(5) . . . . ?
C1 Al1 O1 C20 146.7(4) . . . . ?
C3 Al1 O1 C20 -86.8(4) . . . . ?
C5 C6 C7 C8 -0.1(9) . . . . ?
C5 C6 C11 C12 111.4(6) . . . . ?
C5 C6 C11 C13 -125.3(5) . . . . ?
C5 C10 C14 C15 -99.6(6) . . . . ?
C5 C10 C14 C16 136.2(5) . . . . ?
C6 C5 C10 C9 -1.4(7) . . . . ?
C6 C5 C10 C14 178.4(4) . . . . ?
C6 C5 N1 Al1 87.3(4) . . . . ?
C6 C5 N1 C18 -91.9(5) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C6 C11 C12 -67.7(7) . . . . ?
C7 C6 C11 C13 55.6(7) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C5 1.6(8) . . . . ?
C8 C9 C10 C14 -178.2(6) . . . . ?
C9 C10 C14 C15 80.3(6) . . . . ?
C9 C10 C14 C16 -44.0(6) . . . . ?
C10 C5 C6 C7 0.6(7) . . . . ?
C10 C5 C6 C11 -178.4(4) . . . . ?
C10 C5 N1 Al1 -89.5(5) . . . . ?
C10 C5 N1 C18 91.3(5) . . . . ?
C11 C6 C7 C8 179.1(6) . . . . ?
C18 C19 C20 C21 176.7(4) . . . . ?
C18 C19 C20 O1 -4.5(8) . . . . ?
C19 C18 N1 Al1 6.4(6) . . . . ?
C19 C18 N1 C5 -174.4(4) . . . . ?
C19 C20 C21 C22 163.3(5) . . . . ?
C19 C20 C21 C26 -14.9(7) . . . . ?
C19 C20 O1 Al1 -21.6(7) . . . . ?
C20 C21 C22 C23 -176.8(5) . . . . ?
C20 C21 C26 C25 176.7(4) . . . . ?
C21 C20 O1 Al1 157.3(3) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C21 C26 C25 -1.5(6) . . . . ?
C22 C23 C24 C25 -2.1(8) . . . . ?
C23 C24 C25 C26 2.1(8) . . . . ?
C24 C25 C26 C21 -0.3(7) . . . . ?
C26 C21 C22 C23 1.5(7) . . . . ?
N1 Al1 O1 C20 30.1(4) . . . . ?
N1 C5 C6 C7 -176.0(5) . . . . ?
N1 C5 C6 C11 4.9(7) . . . . ?
N1 C5 C10 C9 175.3(4) . . . . ?
N1 C5 C10 C14 -4.9(7) . . . . ?
N1 C18 C19 C20 11.4(7) . . . . ?
O1 C20 C21 C22 -15.6(7) . . . . ?
O1 C20 C21 C26 166.2(4) . . . . ?
C43 C44 C45 C46 -166.5(4) . . . . ?
C43 C44 N2 Al2 -174.0(3) . . . . ?
C43 C44 N2 C31 5.4(6) . . . . ?
C43 C44A C45A C46A 176(3) . . . . ?
C43 C44A N2A Al2A 168(2) . . . . ?
C43 C44A N2A C31A 8(5) . . . . ?
C27 Al2 O2 C46 151.7(3) . . . . ?
C29 Al2 O2 C46 -80.2(4) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
C31 C32 C37 C38 117.0(5) . . . . ?
C31 C32 C37 C39 -121.6(6) . . . . ?
C31 C36 C40 C41 -94.6(6) . . . . ?
C31 C36 C40 C42 141.0(5) . . . . ?
C32 C31 C36 C35 0.0(6) . . . . ?
C32 C31 C36 C40 177.8(4) . . . . ?
C32 C31 N2 Al2 87.7(4) . . . . ?
C32 C31 N2 C44 -91.8(5) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C32 C37 C38 -61.7(6) . . . . ?
C33 C32 C37 C39 59.7(7) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C31 -1.4(7) . . . . ?
C34 C35 C36 C40 -179.2(5) . . . . ?
C35 C36 C40 C41 83.2(6) . . . . ?
C35 C36 C40 C42 -41.3(6) . . . . ?
C36 C31 C32 C33 1.3(7) . . . . ?
C36 C31 C32 C37 -177.4(4) . . . . ?
C36 C31 N2 Al2 -86.2(4) . . . . ?
C36 C31 N2 C44 94.3(5) . . . . ?
C37 C32 C33 C34 177.4(5) . . . . ?
C44 C45 C46 C47 174.5(4) . . . . ?
C44 C45 C46 O2 -3.6(7) . . . . ?
C45 C44 N2 Al2 6.7(6) . . . . ?
C45 C44 N2 C31 -173.8(4) . . . . ?
C45 C46 C47 C48 175.7(4) . . . . ?
C45 C46 C47 C52 -2.9(7) . . . . ?
C45 C46 O2 Al2 -26.4(5) . . . . ?
C46 C47 C48 C49 -176.8(5) . . . . ?
C46 C47 C52 C51 176.2(5) . . . . ?
C47 C46 O2 Al2 155.3(3) . . . . ?
C47 C48 C49 C50 0.4(9) . . . . ?
C48 C47 C52 C51 -2.4(7) . . . . ?
C48 C49 C50 C51 -2.1(9) . . . . ?
C49 C50 C51 C52 1.5(9) . . . . ?
C50 C51 C52 C47 0.8(8) . . . . ?
C52 C47 C48 C49 1.8(7) . . . . ?
N2 Al2 O2 C46 35.6(3) . . . . ?
N2 C31 C32 C33 -172.4(4) . . . . ?
N2 C31 C32 C37 8.9(7) . . . . ?
N2 C31 C36 C35 173.8(4) . . . . ?
N2 C31 C36 C40 -8.4(6) . . . . ?
N2 C44 C45 C46 12.8(7) . . . . ?
O2 C46 C47 C48 -6.1(6) . . . . ?
O2 C46 C47 C52 175.3(4) . . . . ?
C27A Al2A O2A C46A 82(3) . . . . ?
C29A Al2A O2A C46A -151(2) . . . . ?
C31A C32A C33A C34A 0.0(4) . . . . ?
C31A C32A C37A C38A 134(3) . . . . ?
C31A C32A C37A C39A -110(3) . . . . ?
C31A C36A C40A C41A -97(3) . . . . ?
C31A C36A C40A C42A 141(3) . . . . ?
C32A C31A C36A C35A 0.3(8) . . . . ?
C32A C31A C36A C40A 179.9(5) . . . . ?
C32A C31A N2A Al2A 102.0(17) . . . . ?
C32A C31A N2A C44A -97(3) . . . . ?
C32A C33A C34A C35A 0.0(9) . . . . ?
C33A C32A C37A C38A -46(3) . . . . ?
C33A C32A C37A C39A 70(3) . . . . ?
C33A C34A C35A C36A 0.2(12) . . . . ?
C34A C35A C36A C31A -0.3(12) . . . . ?
C34A C35A C36A C40A -180.0(7) . . . . ?
C35A C36A C40A C41A 83(3) . . . . ?
C35A C36A C40A C42A -39(3) . . . . ?
C36A C31A C32A C33A -0.1(4) . . . . ?
C36A C31A C32A C37A 179.8(5) . . . . ?
C36A C31A N2A Al2A -77.9(17) . . . . ?
C36A C31A N2A C44A 83(3) . . . . ?
C37A C32A C33A C34A -180.0(5) . . . . ?
C44A C45A C46A C47A -176(4) . . . . ?
C44A C45A C46A O2A 4(4) . . . . ?
C45A C44A N2A Al2A 8(6) . . . . ?
C45A C44A N2A C31A -152(4) . . . . ?
C45A C46A C47A C48A -168(2) . . . . ?
C45A C46A C47A C52A 12(2) . . . . ?
C45A C46A O2A Al2A 28.2(19) . . . . ?
C46A C47A C48A C49A 180.0(4) . . . . ?
C46A C47A C52A C51A -179.9(5) . . . . ?
C47A C46A O2A Al2A -151.8(18) . . . . ?
C47A C48A C49A C50A 0.0(9) . . . . ?
C48A C47A C52A C51A 0.1(8) . . . . ?
C48A C49A C50A C51A 0.0(11) . . . . ?
C49A C50A C51A C52A 0.1(12) . . . . ?
C50A C51A C52A C47A -0.2(11) . . . . ?
C52A C47A C48A C49A -0.1(5) . . . . ?
N2A Al2A O2A C46A -34(2) . . . . ?
N2A C31A C32A C33A 180.0(4) . . . . ?
N2A C31A C32A C37A -0.1(5) . . . . ?
N2A C31A C36A C35A -179.8(6) . . . . ?
N2A C31A C36A C40A -0.2(9) . . . . ?
N2A C44A C45A C46A -23(7) . . . . ?
O2A C46A C47A C48A 12(2) . . . . ?
O2A C46A C47A C52A -168(2) . . . . ?
C1A Al1A O1A C20A 82(3) . . . . ?
C3A Al1A O1A C20A -150(3) . . . . ?
C5A C6A C7A C8A 0.0(4) . . . . ?
C5A C6A C11A C12A 86(3) . . . . ?
C5A C6A C11A C13A -148(2) . . . . ?
C5A C10A C14A C15A -113(2) . . . . ?
C5A C10A C14A C16A 125(2) . . . . ?
C6A C5A C10A C9A 0.2(8) . . . . ?
C6A C5A C10A C14A 179.9(5) . . . . ?
C6A C5A N1A Al1A 85.3(18) . . . . ?
C6A C5A N1A C18A -95(3) . . . . ?
C6A C7A C8A C9A -0.1(9) . . . . ?
C7A C6A C11A C12A -94(3) . . . . ?
C7A C6A C11A C13A 32(2) . . . . ?
C7A C8A C9A C10A 0.3(11) . . . . ?
C8A C9A C10A C5A -0.3(11) . . . . ?
C8A C9A C10A C14A 180.0(7) . . . . ?
C9A C10A C14A C15A 66(2) . . . . ?
C9A C10A C14A C16A -55(3) . . . . ?
C10A C5A C6A C7A -0.1(4) . . . . ?
C10A C5A C6A C11A -180.0(5) . . . . ?
C10A C5A N1A Al1A -85.6(19) . . . . ?
C10A C5A N1A C18A 94(3) . . . . ?
C11A C6A C7A C8A 179.9(5) . . . . ?
C18A C19A C20A C21A -179(3) . . . . ?
C18A C19A C20A O1A 4(7) . . . . ?
C19A C18A N1A Al1A -8(5) . . . . ?
C19A C18A N1A C5A 173(3) . . . . ?
C19A C20A C21A C22A -172(4) . . . . ?
C19A C20A C21A C26A 8(4) . . . . ?
C19A C20A O1A Al1A 24(6) . . . . ?
C20A C21A C22A C23A -179.9(4) . . . . ?
C20A C21A C26A C25A 179.8(7) . . . . ?
C21A C20A O1A Al1A -153.3(16) . . . . ?
C21A C22A C23A C24A 0.1(4) . . . . ?
C22A C21A C26A C25A -0.2(9) . . . . ?
C22A C23A C24A C25A -0.1(9) . . . . ?
C23A C24A C25A C26A 0.0(12) . . . . ?
C24A C25A C26A C21A 0.2(12) . . . . ?
C26A C21A C22A C23A 0.1(4) . . . . ?
N1A Al1A O1A C20A -33(3) . . . . ?
N1A C5A C6A C7A -170.8(15) . . . . ?
N1A C5A C6A C11A 9.2(15) . . . . ?
N1A C5A C10A C9A 170.7(16) . . . . ?
N1A C5A C10A C14A -9.6(17) . . . . ?
N1A C18A C19A C20A -12(7) . . . . ?
O1A C20A C21A C22A 5(3) . . . . ?
O1A C20A C21A C26A -175(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2346291'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 N2 O2 Zn2, C7 H8'
_chemical_formula_sum            'C55 H70 N2 O2 Zn2'
_chemical_formula_weight         921.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.769(4)
_cell_length_b                   11.061(4)
_cell_length_c                   12.077(4)
_cell_angle_alpha                102.900(17)
_cell_angle_beta                 102.818(12)
_cell_angle_gamma                111.913(15)
_cell_volume                     1224.6(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      31.17
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0614 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8521.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19901
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5132
_reflns_number_total             6089
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6089
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.7576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C24-C25
 1.51 with sigma of 0.02
 C30-C24 \\sim C26-C24
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C24) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5) C26(0.5) H26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C007(H007), C21(H21), C20(H20), C19(H19), C18(H18),
 C17(H17), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
5.d Fitted hexagon refined as free rotating group:
 C16(C21,C20,C19,C18,C17), C25(C26,C27,C28,C29,C30)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C23(H23B,H23A,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.33814(2) 0.46440(2) 0.44798(2) 0.01991(7) Uani 1 1 d . . . . .
O1 O 0.46205(12) 0.39498(11) 0.54351(11) 0.0206(2) Uani 1 1 d . . . . .
N1 N 0.26750(14) 0.29191(14) 0.30024(12) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.21916(17) 0.29505(16) 0.18010(15) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.30915(18) 0.30414(18) 0.11090(16) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.2625(2) 0.3099(2) -0.00413(17) 0.0290(4) Uani 1 1 d . . . . .
H3 H 0.320930 0.313658 -0.052986 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1330(2) 0.3101(2) -0.04853(17) 0.0325(4) Uani 1 1 d . . . . .
H4 H 0.103065 0.314260 -0.127170 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0476(2) 0.3044(2) 0.02138(17) 0.0331(4) Uani 1 1 d . . . . .
H5 H -0.040946 0.305638 -0.009477 0.040 Uiso 1 1 calc R U . . .
C6 C 0.08809(19) 0.2969(2) 0.13666(16) 0.0271(4) Uani 1 1 d . . . . .
C007 C 0.30987(19) 0.15973(17) 0.42692(16) 0.0231(4) Uani 1 1 d . . . . .
H007 H 0.273501 0.068945 0.431141 0.028 Uiso 1 1 calc R U . . .
C7 C -0.0111(2) 0.2889(3) 0.20976(19) 0.0402(5) Uani 1 1 d . . . . .
H7 H 0.040097 0.295064 0.292277 0.048 Uiso 1 1 calc R U . . .
C8 C -0.1450(2) 0.1500(3) 0.1537(2) 0.0596(8) Uani 1 1 d . . . . .
H8A H -0.197478 0.141320 0.072579 0.089 Uiso 1 1 calc R U . . .
H8B H -0.205466 0.145578 0.204054 0.089 Uiso 1 1 calc R U . . .
H8C H -0.117827 0.074227 0.148682 0.089 Uiso 1 1 calc R U . . .
C9 C -0.0478(3) 0.4103(4) 0.2233(3) 0.0673(9) Uani 1 1 d . . . . .
H9A H 0.039899 0.497108 0.253870 0.101 Uiso 1 1 calc R U . . .
H9B H -0.100136 0.410601 0.280139 0.101 Uiso 1 1 calc R U . . .
H9C H -0.106871 0.401463 0.144647 0.101 Uiso 1 1 calc R U . . .
C10 C 0.4549(2) 0.3091(2) 0.15802(18) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.476451 0.320017 0.245599 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5715(2) 0.4314(3) 0.1462(2) 0.0468(6) Uani 1 1 d . . . . .
H11A H 0.555049 0.420610 0.060707 0.070 Uiso 1 1 calc R U . . .
H11B H 0.664212 0.434769 0.182450 0.070 Uiso 1 1 calc R U . . .
H11C H 0.570282 0.517588 0.187991 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4564(3) 0.1747(3) 0.0928(3) 0.0557(7) Uani 1 1 d . . . . .
H12A H 0.382853 0.096440 0.102131 0.084 Uiso 1 1 calc R U . . .
H12B H 0.549714 0.178708 0.127564 0.084 Uiso 1 1 calc R U . . .
H12C H 0.437426 0.162796 0.006917 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1578(2) 0.03690(18) 0.21225(17) 0.0303(4) Uani 1 1 d . . . . .
H13A H 0.069699 -0.013475 0.226419 0.045 Uiso 1 1 calc R U . . .
H13B H 0.210256 -0.018841 0.207515 0.045 Uiso 1 1 calc R U . . .
H13C H 0.134922 0.054890 0.136265 0.045 Uiso 1 1 calc R U . . .
C14 C 0.24830(17) 0.17288(17) 0.31497(15) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.41457(18) 0.26184(17) 0.52841(15) 0.0197(3) Uani 1 1 d . . . . .
C16 C 0.48473(13) 0.22732(11) 0.63138(9) 0.0216(3) Uani 1 1 d G . . . .
C21 C 0.58217(14) 0.33617(9) 0.73575(10) 0.0322(4) Uani 1 1 d G . . . .
H21 H 0.603701 0.428979 0.740210 0.039 Uiso 1 1 calc R U . . .
C20 C 0.64809(15) 0.30924(11) 0.83360(9) 0.0400(5) Uani 1 1 d G . . . .
H20 H 0.714683 0.383638 0.904939 0.048 Uiso 1 1 calc R U . . .
C19 C 0.61659(16) 0.17345(13) 0.82708(10) 0.0406(5) Uani 1 1 d G . . . .
H19 H 0.661642 0.155043 0.893958 0.049 Uiso 1 1 calc R U . . .
C18 C 0.51915(18) 0.06459(10) 0.72271(12) 0.0518(7) Uani 1 1 d G . . . .
H18 H 0.497620 -0.028212 0.718248 0.062 Uiso 1 1 calc R U . . .
C17 C 0.45323(15) 0.09152(10) 0.62485(10) 0.0418(5) Uani 1 1 d G . . . .
H17 H 0.386636 0.017126 0.553518 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2307(2) 0.5483(2) 0.52190(18) 0.0323(4) Uani 1 1 d . . . . .
H22A H 0.128290 0.491751 0.474433 0.039 Uiso 1 1 calc R U . . .
H22B H 0.244456 0.542672 0.604067 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2687(3) 0.6976(3) 0.5314(3) 0.0645(8) Uani 1 1 d . . . . .
H23B H 0.371404 0.754037 0.571800 0.097 Uiso 1 1 calc R U . . .
H23A H 0.217998 0.732140 0.578281 0.097 Uiso 1 1 calc R U . . .
H23C H 0.241253 0.703072 0.450407 0.097 Uiso 1 1 calc R U . . .
C24 C -0.0899(10) -0.2164(7) 0.3921(7) 0.089(3) Uani 0.5 1 d D U P A -1
H24A H -0.172285 -0.235471 0.324408 0.133 Uiso 0.5 1 calc R U P A -1
H24B H -0.121101 -0.273819 0.440935 0.133 Uiso 0.5 1 calc R U P A -1
H24C H -0.021270 -0.237994 0.360903 0.133 Uiso 0.5 1 calc R U P A -1
C25 C -0.0231(5) -0.0703(4) 0.4665(3) 0.0520(10) Uani 0.5 1 d DG U P A -1
C26 C -0.0590(4) 0.0261(4) 0.4292(3) 0.0527(14) Uani 0.5 1 d DG U P A -1
H26 H -0.128229 -0.002061 0.352523 0.063 Uiso 0.5 1 calc R U P A -1
C27 C 0.0063(5) 0.1635(4) 0.5043(4) 0.0644(12) Uani 0.5 1 d G U P A -1
H27 H -0.018258 0.229403 0.478831 0.077 Uiso 0.5 1 calc R U P A -1
C28 C 0.1075(5) 0.2047(4) 0.6165(4) 0.0670(18) Uani 0.5 1 d G U P A -1
H28 H 0.152193 0.298659 0.667800 0.080 Uiso 0.5 1 calc R U P A -1
C29 C 0.1435(4) 0.1083(4) 0.6537(3) 0.0595(12) Uani 0.5 1 d G U P A -1
H29 H 0.212671 0.136452 0.730463 0.071 Uiso 0.5 1 calc R U P A -1
C30 C 0.0781(4) -0.0292(4) 0.5787(3) 0.0552(14) Uani 0.5 1 d DG U P A -1
H30 H 0.102701 -0.095013 0.604156 0.066 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.1491(12) 2_666 ?
Zn1 O1 2.0441(12) . ?
Zn1 O1 2.0957(14) 2_666 ?
Zn1 N1 2.0485(16) . ?
Zn1 C22 1.9720(19) . ?
O1 C15 1.319(2) . ?
N1 C1 1.442(2) . ?
N1 C14 1.314(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.402(2) . ?
C2 C3 1.393(3) . ?
C2 C10 1.522(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.520(3) . ?
C007 H007 0.9500 . ?
C007 C14 1.432(2) . ?
C007 C15 1.367(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(4) . ?
C7 C9 1.521(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.525(3) . ?
C10 C12 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.512(2) . ?
C15 C16 1.5079(18) . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(3) . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.461(7) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 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
O1 Zn1 Zn1 39.87(4) 2_666 2_666 ?
O1 Zn1 Zn1 41.09(3) . 2_666 ?
O1 Zn1 O1 80.96(5) . 2_666 ?
O1 Zn1 N1 89.56(6) . . ?
N1 Zn1 Zn1 101.17(4) . 2_666 ?
N1 Zn1 O1 107.37(5) . 2_666 ?
C22 Zn1 Zn1 128.13(6) . 2_666 ?
C22 Zn1 O1 120.99(7) . . ?
C22 Zn1 O1 115.19(7) . 2_666 ?
C22 Zn1 N1 130.09(7) . . ?
Zn1 O1 Zn1 99.04(5) . 2_666 ?
C15 O1 Zn1 128.86(11) . 2_666 ?
C15 O1 Zn1 120.23(11) . . ?
C1 N1 Zn1 120.59(11) . . ?
C14 N1 Zn1 119.63(11) . . ?
C14 N1 C1 119.17(14) . . ?
C2 C1 N1 118.73(15) . . ?
C6 C1 N1 120.14(15) . . ?
C6 C1 C2 121.04(16) . . ?
C1 C2 C10 122.19(16) . . ?
C3 C2 C1 118.21(17) . . ?
C3 C2 C10 119.60(16) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.32(18) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.77(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.42(18) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.41(16) . . ?
C5 C6 C1 118.21(17) . . ?
C5 C6 C7 119.37(17) . . ?
C14 C007 H007 116.0 . . ?
C15 C007 H007 116.0 . . ?
C15 C007 C14 127.92(15) . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C8 110.9(2) . . ?
C6 C7 C9 110.9(2) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 111.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 108.0 . . ?
C2 C10 C11 111.91(17) . . ?
C2 C10 C12 111.10(18) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 109.59(18) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C007 123.87(15) . . ?
N1 C14 C13 121.67(15) . . ?
C007 C14 C13 114.46(15) . . ?
O1 C15 C007 123.49(15) . . ?
O1 C15 C16 115.51(14) . . ?
C007 C15 C16 121.00(14) . . ?
C21 C16 C15 117.97(10) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 C15 122.03(10) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
Zn1 C22 H22A 108.2 . . ?
Zn1 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 Zn1 116.40(16) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C24 117.7(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?

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
Zn1 O1 C15 C007 -111.89(17) 2_666 . . . ?
Zn1 O1 C15 C007 22.8(2) . . . . ?
Zn1 O1 C15 C16 -157.75(10) . . . . ?
Zn1 O1 C15 C16 67.57(18) 2_666 . . . ?
Zn1 N1 C1 C2 103.41(16) . . . . ?
Zn1 N1 C1 C6 -73.01(18) . . . . ?
Zn1 N1 C14 C007 -18.5(2) . . . . ?
Zn1 N1 C14 C13 161.75(13) . . . . ?
O1 C15 C16 C21 5.63(18) . . . . ?
O1 C15 C16 C17 -175.24(12) . . . . ?
N1 C1 C2 C3 -178.75(15) . . . . ?
N1 C1 C2 C10 0.7(3) . . . . ?
N1 C1 C6 C5 177.97(16) . . . . ?
N1 C1 C6 C7 -2.9(3) . . . . ?
C1 N1 C14 C007 170.45(16) . . . . ?
C1 N1 C14 C13 -9.3(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C10 C11 -127.7(2) . . . . ?
C1 C2 C10 C12 109.4(2) . . . . ?
C1 C6 C7 C8 -110.5(2) . . . . ?
C1 C6 C7 C9 125.0(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C2 C1 C6 C7 -179.28(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C2 C10 C11 51.8(3) . . . . ?
C3 C2 C10 C12 -71.1(2) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C5 C6 C7 C8 68.6(3) . . . . ?
C5 C6 C7 C9 -55.9(3) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C6 C1 C2 C10 177.13(17) . . . . ?
C007 C15 C16 C21 -174.90(14) . . . . ?
C007 C15 C16 C17 4.2(2) . . . . ?
C10 C2 C3 C4 -177.90(18) . . . . ?
C14 N1 C1 C2 -85.6(2) . . . . ?
C14 N1 C1 C6 98.0(2) . . . . ?
C14 C007 C15 O1 9.9(3) . . . . ?
C14 C007 C15 C16 -169.55(16) . . . . ?
C15 C007 C14 N1 -12.3(3) . . . . ?
C15 C007 C14 C13 167.48(18) . . . . ?
C15 C16 C21 C20 179.15(13) . . . . ?
C15 C16 C17 C18 -179.11(14) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C24 C25 C26 C27 179.1(6) . . . . ?
C24 C25 C30 C29 -179.1(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_23_auto
_database_code_depnum_ccdc_archive 'CCDC 2391430'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H37 Al N2'
_chemical_formula_sum            'C30 H37 Al N2'
_chemical_formula_weight         452.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C H N'
_chemical_oxdiff_usercomment     'Al C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8054(3)
_cell_length_b                   11.2462(5)
_cell_length_c                   13.5928(6)
_cell_angle_alpha                75.169(4)
_cell_angle_beta                 79.949(3)
_cell_angle_gamma                67.885(4)
_cell_volume                     1337.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11832
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.9740
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21063
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.990
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  39.00   0.50    0.57    --    3.21  38.00  60.00   98
  2  ω    -14.00  12.00   0.50    0.57    --   -6.96  57.00 167.00   52
  3  ω     27.00  66.00   0.50    0.57    --   -6.96  57.00 167.00   78
  4  ω    -17.00  11.00   0.50    0.57    --    3.21 -99.00  60.00   56
  5  ω      3.00  60.00   0.50    0.57    --   -6.96  19.00-180.00  114
  6  ω    -78.00   6.00   0.50    0.57    --   -6.96 -38.00-150.00  168
  7  ω    -78.00  -6.00   0.50    0.57    --   -6.96 -57.00  26.00  144
  8  ω    -78.00   7.00   0.50    0.57    --   -6.96 -57.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0746888000
_diffrn_orient_matrix_UB_12      0.0418107000
_diffrn_orient_matrix_UB_13      -0.0046528000
_diffrn_orient_matrix_UB_21      0.0053851000
_diffrn_orient_matrix_UB_22      0.0325164000
_diffrn_orient_matrix_UB_23      0.0367373000
_diffrn_orient_matrix_UB_31      0.0231552000
_diffrn_orient_matrix_UB_32      0.0451670000
_diffrn_orient_matrix_UB_33      -0.0395600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5128
_reflns_number_total             6776
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+0.6724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H29A,H29B} of C29, {H9A,H9B} of C9, {H23A,H23B} of C23
 At 1.5 times of:
  All C(H,H,H) groups, {H3A,H3B} of C3
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) = Uanis(C24)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C18(H18), C8(H8), C16(H16), C1(H1), C2(H2), C14(H14),
 C15(H15), C27(H27), C26(H26), C25(H25)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C30(H30A,H30B,
 H30C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.18964(6) 0.31982(7) 0.26435(5) 0.03515(19) Uani 1 1 d . . . . .
N1 N 0.33761(16) 0.28129(14) 0.35250(11) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.31911(17) 0.24317(16) 0.15768(11) 0.0269(3) Uani 1 1 d . . . . .
C12 C 0.58432(19) 0.16847(16) 0.41666(14) 0.0229(3) Uani 1 1 d . . . . .
C6 C 0.29877(18) 0.36451(17) 0.42630(13) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.47776(18) 0.20205(17) 0.33856(13) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.5466(2) 0.12456(17) 0.51940(14) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.450268 0.121539 0.540924 0.031 Uiso 1 1 calc R U . . .
C7 C 0.20209(19) 0.34323(17) 0.51243(14) 0.0243(4) Uani 1 1 d . . . . .
C21 C 0.2518(2) 0.2634(2) 0.06512(14) 0.0293(4) Uani 1 1 d . . . . .
C19 C 0.4608(2) 0.16946(18) 0.16568(14) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.7261(2) 0.17272(18) 0.38624(15) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.753466 0.201959 0.316235 0.033 Uiso 1 1 calc R U . . .
C18 C 0.53338(19) 0.14506(18) 0.25280(14) 0.0261(4) Uani 1 1 d . . . . .
H18 H 0.631152 0.082975 0.253833 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1616(2) 0.42863(19) 0.57961(15) 0.0304(4) Uani 1 1 d . . . . .
H8 H 0.095734 0.416737 0.638354 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3501(2) 0.46999(18) 0.40546(14) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.8276(2) 0.13415(19) 0.45837(17) 0.0335(4) Uani 1 1 d . . . . .
H16 H 0.923645 0.138263 0.437477 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1444(2) 0.2314(2) 0.53266(15) 0.0296(4) Uani 1 1 d . . . . .
H9A H 0.058250 0.259509 0.492622 0.036 Uiso 1 1 calc R U . . .
H9B H 0.221922 0.156639 0.507215 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1927(2) 0.1714(2) 0.05604(15) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.2152(2) 0.5297(2) 0.56235(16) 0.0338(4) Uani 1 1 d . . . . .
H1 H 0.187629 0.585501 0.609839 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3088(2) 0.55060(19) 0.47638(16) 0.0333(4) Uani 1 1 d . . . . .
H2 H 0.345312 0.620505 0.465436 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6490(2) 0.08513(19) 0.59071(16) 0.0327(4) Uani 1 1 d . . . . .
H14 H 0.622730 0.054744 0.660687 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7896(2) 0.09004(19) 0.55992(17) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.859562 0.063043 0.608732 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2412(3) 0.3771(2) -0.00939(16) 0.0394(5) Uani 1 1 d . . . . .
C20 C 0.5508(2) 0.1087(2) 0.07775(16) 0.0388(5) Uani 1 1 d . . . . .
H20A H 0.509996 0.047097 0.065435 0.058 Uiso 1 1 calc R U . . .
H20B H 0.653433 0.061828 0.094313 0.058 Uiso 1 1 calc R U . . .
H20C H 0.547494 0.177818 0.016306 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2039(3) 0.0504(2) 0.13873(18) 0.0415(5) Uani 1 1 d . . . . .
H29A H 0.307803 -0.010243 0.136053 0.050 Uiso 1 1 calc R U . . .
H29B H 0.180901 0.076628 0.205601 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1241(3) 0.1954(2) -0.03248(18) 0.0438(5) Uani 1 1 d . . . . .
H27 H 0.084486 0.134022 -0.041428 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1132(3) 0.3063(3) -0.10644(18) 0.0527(7) Uani 1 1 d . . . . .
H26 H 0.066152 0.320879 -0.166061 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0986(3) 0.1840(3) 0.64292(19) 0.0512(6) Uani 1 1 d . . . . .
H10A H 0.080324 0.102099 0.650342 0.077 Uiso 1 1 calc R U . . .
H10B H 0.008060 0.250588 0.665034 0.077 Uiso 1 1 calc R U . . .
H10C H 0.177469 0.168459 0.685130 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1693(3) 0.3968(3) -0.09582(18) 0.0514(6) Uani 1 1 d . . . . .
H25 H 0.159343 0.473687 -0.147669 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3061(4) 0.4734(3) 0.0038(2) 0.0597(7) Uani 1 1 d . . . . .
H23A H 0.415089 0.432219 -0.002469 0.072 Uiso 1 1 calc R U . . .
H23B H 0.275710 0.489374 0.073993 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2636(5) 0.6050(3) -0.0706(3) 0.1049(12) Uani 1 1 d . U . . .
H24A H 0.301140 0.591797 -0.140150 0.157 Uiso 1 1 calc R U . . .
H24B H 0.306592 0.661795 -0.052894 0.157 Uiso 1 1 calc R U . . .
H24C H 0.155774 0.646306 -0.066776 0.157 Uiso 1 1 calc R U . . .
C30 C 0.1062(4) -0.0243(4) 0.1348(2) 0.0670(8) Uani 1 1 d . . . . .
H30A H 0.132170 -0.056707 0.071203 0.101 Uiso 1 1 calc R U . . .
H30B H 0.002640 0.034004 0.137483 0.101 Uiso 1 1 calc R U . . .
H30C H 0.120286 -0.098637 0.193240 0.101 Uiso 1 1 calc R U . . .
H H 0.132(3) 0.466(3) 0.231(2) 0.069(9) Uiso 1 1 d . . . . .
HA H 0.085(3) 0.241(3) 0.302(2) 0.047(7) Uiso 1 1 d . . . . .
C3 C 0.4453(3) 0.4992(2) 0.30885(17) 0.0361(5) Uani 1 1 d . . . . .
H3A H 0.544(3) 0.442(3) 0.312(2) 0.054 Uiso 1 1 d . U . . .
H3B H 0.437(3) 0.459(3) 0.255(2) 0.054 Uiso 1 1 d . U . . .
C5 C 0.4243(5) 0.6362(3) 0.2645(3) 0.1049(12) Uani 1 1 d . U . . .
H5A H 0.325731 0.680442 0.239768 0.157 Uiso 1 1 calc R U . . .
H5B H 0.499360 0.642085 0.207376 0.157 Uiso 1 1 calc R U . . .
H5C H 0.433560 0.678471 0.316481 0.157 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 1.8964(15) . ?
Al1 N2 1.9053(16) . ?
Al1 H 1.50(3) . ?
Al1 HA 1.54(3) . ?
N1 C6 1.451(2) . ?
N1 C11 1.339(2) . ?
N2 C21 1.449(2) . ?
N2 C19 1.330(2) . ?
C12 C11 1.499(2) . ?
C12 C13 1.391(3) . ?
C12 C17 1.395(3) . ?
C6 C7 1.402(2) . ?
C6 C4 1.403(3) . ?
C11 C18 1.402(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C7 C8 1.396(2) . ?
C7 C9 1.511(3) . ?
C21 C28 1.401(3) . ?
C21 C22 1.395(3) . ?
C19 C18 1.402(2) . ?
C19 C20 1.506(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(3) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C1 1.376(3) . ?
C4 C2 1.396(3) . ?
C4 C3 1.512(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(3) . ?
C28 C29 1.508(3) . ?
C28 C27 1.398(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C22 C25 1.401(3) . ?
C22 C23 1.506(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3A 0.94(3) . ?
C3 H3B 0.99(3) . ?
C3 C5 1.452(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 96.44(7) . . ?
N1 Al1 H 105.5(12) . . ?
N1 Al1 HA 114.9(10) . . ?
N2 Al1 H 110.1(12) . . ?
N2 Al1 HA 105.2(10) . . ?
H Al1 HA 121.8(16) . . ?
C6 N1 Al1 115.10(11) . . ?
C11 N1 Al1 124.26(12) . . ?
C11 N1 C6 119.49(14) . . ?
C21 N2 Al1 115.65(12) . . ?
C19 N2 Al1 124.35(12) . . ?
C19 N2 C21 119.91(15) . . ?
C13 C12 C11 120.52(16) . . ?
C13 C12 C17 119.14(16) . . ?
C17 C12 C11 120.21(16) . . ?
C7 C6 N1 119.01(15) . . ?
C7 C6 C4 121.87(16) . . ?
C4 C6 N1 118.94(16) . . ?
N1 C11 C12 120.61(15) . . ?
N1 C11 C18 123.16(16) . . ?
C18 C11 C12 116.23(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.42(18) . . ?
C14 C13 H13 119.8 . . ?
C6 C7 C9 121.41(16) . . ?
C8 C7 C6 117.65(17) . . ?
C8 C7 C9 120.93(17) . . ?
C28 C21 N2 118.77(17) . . ?
C22 C21 N2 118.86(18) . . ?
C22 C21 C28 122.28(18) . . ?
N2 C19 C18 123.21(16) . . ?
N2 C19 C20 119.65(16) . . ?
C18 C19 C20 117.14(16) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.05(19) . . ?
C16 C17 H17 120.0 . . ?
C11 C18 C19 127.24(16) . . ?
C11 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
C7 C8 H8 119.4 . . ?
C1 C8 C7 121.25(18) . . ?
C1 C8 H8 119.4 . . ?
C6 C4 C3 122.08(17) . . ?
C2 C4 C6 118.03(17) . . ?
C2 C4 C3 119.88(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.40(18) . . ?
C15 C16 H16 119.8 . . ?
C7 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C7 115.31(17) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C21 C28 C29 121.01(17) . . ?
C27 C28 C21 117.6(2) . . ?
C27 C28 C29 121.3(2) . . ?
C8 C1 H1 119.8 . . ?
C8 C1 C2 120.46(18) . . ?
C2 C1 H1 119.8 . . ?
C4 C2 H2 119.7 . . ?
C1 C2 C4 120.66(18) . . ?
C1 C2 H2 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.09(19) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.90(18) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C21 C22 C25 117.5(2) . . ?
C21 C22 C23 120.4(2) . . ?
C25 C22 C23 122.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.7(2) . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C25 H25 119.6 . . ?
C26 C25 C22 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C22 C23 C24 116.1(3) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C3 H3A 112.1(17) . . ?
C4 C3 H3B 112.1(16) . . ?
H3A C3 H3B 88(2) . . ?
C5 C3 C4 117.1(2) . . ?
C5 C3 H3A 116.0(18) . . ?
C5 C3 H3B 107.7(17) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Al1 N1 C6 C7 76.35(18) . . . . ?
Al1 N1 C6 C4 -98.88(16) . . . . ?
Al1 N1 C11 C12 -174.99(12) . . . . ?
Al1 N1 C11 C18 4.3(3) . . . . ?
Al1 N2 C21 C28 -90.08(19) . . . . ?
Al1 N2 C21 C22 86.6(2) . . . . ?
Al1 N2 C19 C18 -3.3(3) . . . . ?
Al1 N2 C19 C20 177.15(15) . . . . ?
N1 C6 C7 C8 -177.15(15) . . . . ?
N1 C6 C7 C9 3.3(2) . . . . ?
N1 C6 C4 C2 178.59(16) . . . . ?
N1 C6 C4 C3 -0.4(3) . . . . ?
N1 C11 C18 C19 6.6(3) . . . . ?
N2 Al1 N1 C6 157.11(12) . . . . ?
N2 Al1 N1 C11 -10.54(16) . . . . ?
N2 C21 C28 C29 -2.5(3) . . . . ?
N2 C21 C28 C27 177.90(18) . . . . ?
N2 C21 C22 C25 -177.04(19) . . . . ?
N2 C21 C22 C23 3.3(3) . . . . ?
N2 C19 C18 C11 -7.2(3) . . . . ?
C12 C11 C18 C19 -174.04(17) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C17 C16 C15 0.8(3) . . . . ?
C6 N1 C11 C12 17.9(2) . . . . ?
C6 N1 C11 C18 -162.81(17) . . . . ?
C6 C7 C8 C1 -0.4(3) . . . . ?
C6 C7 C9 C10 155.0(2) . . . . ?
C6 C4 C2 C1 -2.6(3) . . . . ?
C6 C4 C3 C5 145.3(3) . . . . ?
C11 N1 C6 C7 -115.37(19) . . . . ?
C11 N1 C6 C4 69.4(2) . . . . ?
C11 C12 C13 C14 175.66(16) . . . . ?
C11 C12 C17 C16 -176.27(16) . . . . ?
C13 C12 C11 N1 49.7(2) . . . . ?
C13 C12 C11 C18 -129.65(18) . . . . ?
C13 C12 C17 C16 -0.4(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C7 C6 C4 C2 3.5(3) . . . . ?
C7 C6 C4 C3 -175.45(18) . . . . ?
C7 C8 C1 C2 1.3(3) . . . . ?
C21 N2 C19 C18 -179.76(18) . . . . ?
C21 N2 C19 C20 0.7(3) . . . . ?
C21 C28 C29 C30 165.3(2) . . . . ?
C21 C28 C27 C26 -1.1(3) . . . . ?
C21 C22 C25 C26 -0.6(4) . . . . ?
C21 C22 C23 C24 -168.7(3) . . . . ?
C19 N2 C21 C28 86.7(2) . . . . ?
C19 N2 C21 C22 -96.7(2) . . . . ?
C17 C12 C11 N1 -134.49(18) . . . . ?
C17 C12 C11 C18 46.1(2) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C17 C16 C15 C14 -0.6(3) . . . . ?
C8 C7 C9 C10 -24.5(3) . . . . ?
C8 C1 C2 C4 0.2(3) . . . . ?
C4 C6 C7 C8 -2.1(3) . . . . ?
C4 C6 C7 C9 178.38(16) . . . . ?
C9 C7 C8 C1 179.18(18) . . . . ?
C28 C21 C22 C25 -0.5(3) . . . . ?
C28 C21 C22 C23 179.8(2) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C2 C4 C3 C5 -33.6(4) . . . . ?
C22 C21 C28 C29 -179.0(2) . . . . ?
C22 C21 C28 C27 1.4(3) . . . . ?
C20 C19 C18 C11 172.40(19) . . . . ?
C29 C28 C27 C26 179.3(2) . . . . ?
C27 C28 C29 C30 -15.1(3) . . . . ?
C27 C26 C25 C22 0.9(4) . . . . ?
C25 C22 C23 C24 11.6(4) . . . . ?
C23 C22 C25 C26 179.0(3) . . . . ?
C3 C4 C2 C1 176.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.585
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_exp_3971_auto
_database_code_depnum_ccdc_archive 'CCDC 2391561'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-02-12 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         ?
_chemical_formula_sum            'C30 H37 N2'
_chemical_formula_weight         425.61

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'

_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                   8.7141(3)
_cell_length_b                   11.4036(4)
_cell_length_c                   13.3428(5)
_cell_angle_alpha                101.310(3)
_cell_angle_beta                 106.109(3)
_cell_angle_gamma                98.704(3)
_cell_volume                     1218.95(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10603
_cell_measurement_theta_min      2.2280
_cell_measurement_theta_max      30.4970

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18585
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         30.657
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5913
_reflns_number_gt                4725
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0626P)²+0.3743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5913
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
N2 N 0.42178(13) 0.63223(10) 0.81554(8) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.32522(15) 0.41431(11) 0.67545(9) 0.0315(3) Uani 1 1 d . . . . .
C21 C 0.52217(15) 0.75161(12) 0.85424(9) 0.0242(3) Uani 1 1 d . . . . .
C19 C 0.35342(15) 0.58219(12) 0.87589(9) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.25667(15) 0.45944(12) 0.83634(10) 0.0243(3) Uani 1 1 d . . . . .
H18 H 0.194229 0.431591 0.878574 0.029 Uiso 1 1 calc R U . . .
C11 C 0.24675(15) 0.37893(12) 0.74272(10) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.35712(16) 0.34116(12) 0.58706(10) 0.0273(3) Uani 1 1 d . . . . .
C12 C 0.14135(15) 0.25478(12) 0.71271(10) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.03660(17) 0.20331(13) 0.60804(11) 0.0302(3) Uani 1 1 d . . . . .
H13 H 0.038231 0.245381 0.553410 0.036 Uiso 1 1 calc R U . . .
C26 C 0.69220(16) 0.76334(12) 0.89146(10) 0.0266(3) Uani 1 1 d . . . . .
C3 C 0.30646(17) 0.37304(12) 0.48859(11) 0.0290(3) Uani 1 1 d . . . . .
C17 C 0.13802(17) 0.19062(13) 0.79106(11) 0.0302(3) Uani 1 1 d . . . . .
H17 H 0.209853 0.224223 0.862613 0.036 Uiso 1 1 calc R U . . .
C20 C 0.37362(17) 0.64630(13) 0.99034(10) 0.0291(3) Uani 1 1 d . . . . .
H20A H 0.473425 0.633387 1.038823 0.044 Uiso 1 1 calc R U . . .
H20B H 0.278829 0.612931 1.010015 0.044 Uiso 1 1 calc R U . . .
H20C H 0.381750 0.734254 0.996606 0.044 Uiso 1 1 calc R U . . .
C22 C 0.45342(17) 0.85394(13) 0.84748(10) 0.0289(3) Uani 1 1 d . . . . .
C27 C 0.75678(17) 0.64877(13) 0.89797(11) 0.0317(3) Uani 1 1 d . . . . .
H27A H 0.714234 0.591564 0.825413 0.038 Uiso 1 1 calc R U . . .
H27B H 0.711386 0.609209 0.946416 0.038 Uiso 1 1 calc R U . . .
C25 C 0.79149(18) 0.87908(14) 0.92013(11) 0.0341(3) Uani 1 1 d . . . . .
H25 H 0.907005 0.888566 0.944873 0.041 Uiso 1 1 calc R U . . .
C7 C 0.44508(17) 0.24992(14) 0.59958(11) 0.0334(3) Uani 1 1 d . . . . .
C23 C 0.55821(19) 0.96837(13) 0.87792(12) 0.0355(3) Uani 1 1 d . . . . .
H23 H 0.513616 1.039026 0.874208 0.043 Uiso 1 1 calc R U . . .
C4 C 0.34325(18) 0.30864(14) 0.40171(11) 0.0326(3) Uani 1 1 d . . . . .
H4 H 0.309897 0.328547 0.334191 0.039 Uiso 1 1 calc R U . . .
C16 C 0.03154(19) 0.07883(14) 0.76579(13) 0.0373(3) Uani 1 1 d . . . . .
H16 H 0.029706 0.036088 0.819959 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7255(2) 0.98143(14) 0.91341(13) 0.0393(4) Uani 1 1 d . . . . .
H24 H 0.795432 1.060359 0.933192 0.047 Uiso 1 1 calc R U . . .
C5 C 0.42735(19) 0.21633(14) 0.41193(12) 0.0358(3) Uani 1 1 d . . . . .
H5 H 0.450438 0.172454 0.351540 0.043 Uiso 1 1 calc R U . . .
C29 C 0.27134(18) 0.84160(15) 0.80564(12) 0.0371(3) Uani 1 1 d . . . . .
H29A H 0.244123 0.919396 0.835576 0.044 Uiso 1 1 calc R U . . .
H29B H 0.216820 0.776386 0.831351 0.044 Uiso 1 1 calc R U . . .
C14 C -0.06972(19) 0.09120(14) 0.58338(13) 0.0384(3) Uani 1 1 d . . . . .
H14 H -0.141441 0.056761 0.511901 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0724(2) 0.02897(14) 0.66193(15) 0.0426(4) Uani 1 1 d . . . . .
H15 H -0.145684 -0.048123 0.644520 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2167(2) 0.47532(15) 0.48076(13) 0.0410(4) Uani 1 1 d . . . . .
H2A H 0.125183 0.459806 0.510245 0.049 Uiso 1 1 calc R U . . .
H2B H 0.292271 0.552582 0.527504 0.049 Uiso 1 1 calc R U . . .
C6 C 0.47788(19) 0.18774(15) 0.50974(13) 0.0375(3) Uani 1 1 d . . . . .
H6 H 0.536359 0.124266 0.516093 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9406(2) 0.66500(18) 0.93713(15) 0.0483(4) Uani 1 1 d . . . . .
H28A H 0.988042 0.704395 0.890316 0.072 Uiso 1 1 calc R U . . .
H28B H 0.968513 0.584716 0.935364 0.072 Uiso 1 1 calc R U . . .
H28C H 0.984383 0.716433 1.011122 0.072 Uiso 1 1 calc R U . . .
C30 C 0.2050(2) 0.8112(2) 0.68398(14) 0.0566(5) Uani 1 1 d . . . . .
H30A H 0.229598 0.733437 0.653743 0.085 Uiso 1 1 calc R U . . .
H30B H 0.256177 0.876517 0.657996 0.085 Uiso 1 1 calc R U . . .
H30C H 0.086201 0.803959 0.661358 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5132(2) 0.2189(2) 0.70567(14) 0.0534(5) Uani 1 1 d . . . . .
H9A H 0.462779 0.258582 0.757365 0.064 Uiso 1 1 calc R U . . .
H9B H 0.479949 0.129208 0.694798 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6896(2) 0.2553(3) 0.75355(16) 0.0690(7) Uani 1 1 d . . . . .
H10A H 0.741478 0.224975 0.700201 0.083 Uiso 1 1 calc R U . . .
H10B H 0.723832 0.220650 0.815724 0.083 Uiso 1 1 calc R U . . .
H10C H 0.722634 0.344898 0.777102 0.083 Uiso 1 1 calc R U . . .
C1 C 0.1485(3) 0.4941(2) 0.37026(17) 0.0652(6) Uani 1 1 d . . . . .
H1A H 0.072697 0.418675 0.322725 0.098 Uiso 1 1 calc R U . . .
H1B H 0.238134 0.515062 0.341514 0.098 Uiso 1 1 calc R U . . .
H1C H 0.089995 0.560999 0.374338 0.098 Uiso 1 1 calc R U . . .
H1 H 0.369(2) 0.4969(18) 0.6963(15) 0.045(5) Uiso 1 1 d . . . . .


_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
N2 C19 1.2932(16) . ?
N2 C21 1.4136(16) . ?
N1 C11 1.3547(17) . ?
N1 C8 1.4249(16) . ?
N1 H1 0.917(19) . ?
C21 C22 1.3970(19) . ?
C21 C26 1.4020(18) . ?
C19 C18 1.4335(18) . ?
C19 C20 1.5071(17) . ?
C18 C11 1.3701(17) . ?
C18 H18 0.9500 . ?
C11 C12 1.4793(18) . ?
C8 C7 1.392(2) . ?
C8 C3 1.4026(19) . ?
C12 C13 1.3918(18) . ?
C12 C17 1.3926(19) . ?
C13 C14 1.381(2) . ?
C13 H13 0.9500 . ?
C26 C25 1.3819(19) . ?
C26 C27 1.5071(19) . ?
C3 C4 1.3891(19) . ?
C3 C2 1.504(2) . ?
C17 C16 1.378(2) . ?
C17 H17 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.388(2) . ?
C22 C29 1.503(2) . ?
C27 C28 1.510(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C25 C24 1.384(2) . ?
C25 H25 0.9500 . ?
C7 C6 1.393(2) . ?
C7 C9 1.508(2) . ?
C23 C24 1.377(2) . ?
C23 H23 0.9500 . ?
C4 C5 1.378(2) . ?
C4 H4 0.9500 . ?
C16 C15 1.379(2) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C29 C30 1.512(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 C15 1.379(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C2 C1 1.500(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 C10 1.449(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 N2 C21 121.35(11) . . ?
C11 N1 C8 129.23(12) . . ?
C11 N1 H1 111.6(11) . . ?
C8 N1 H1 118.9(11) . . ?
C22 C21 C26 121.30(12) . . ?
C22 C21 N2 120.44(12) . . ?
C26 C21 N2 118.08(12) . . ?
N2 C19 C18 120.47(11) . . ?
N2 C19 C20 122.85(12) . . ?
C18 C19 C20 116.65(11) . . ?
C11 C18 C19 125.45(11) . . ?
C11 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
N1 C11 C18 120.59(12) . . ?
N1 C11 C12 120.19(11) . . ?
C18 C11 C12 119.12(11) . . ?
C7 C8 C3 121.78(12) . . ?
C7 C8 N1 121.95(12) . . ?
C3 C8 N1 116.07(13) . . ?
C13 C12 C17 118.82(12) . . ?
C13 C12 C11 120.99(12) . . ?
C17 C12 C11 120.06(12) . . ?
C14 C13 C12 120.17(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C25 C26 C21 118.35(13) . . ?
C25 C26 C27 123.54(12) . . ?
C21 C26 C27 118.10(12) . . ?
C4 C3 C8 118.05(13) . . ?
C4 C3 C2 122.49(13) . . ?
C8 C3 C2 119.46(12) . . ?
C16 C17 C12 120.64(13) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
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 . . ?
C23 C22 C21 118.20(13) . . ?
C23 C22 C29 120.28(13) . . ?
C21 C22 C29 121.49(13) . . ?
C26 C27 C28 116.52(13) . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C26 C25 C24 121.13(14) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C8 C7 C6 117.81(13) . . ?
C8 C7 C9 123.75(14) . . ?
C6 C7 C9 118.37(15) . . ?
C24 C23 C22 121.27(14) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C5 C4 C3 121.02(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C17 C16 C15 120.06(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C23 C24 C25 119.73(14) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C6 C5 C4 119.94(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C22 C29 C30 113.05(13) . . ?
C22 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C22 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C15 C14 C13 120.40(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.91(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C1 C2 C3 116.43(14) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C5 C6 C7 121.38(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
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 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C9 C7 115.34(15) . . ?
C10 C9 H9A 108.4 . . ?
C7 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
C19 N2 C21 C22 -86.88(15) . . . . ?
C19 N2 C21 C26 97.98(15) . . . . ?
C21 N2 C19 C18 -177.82(12) . . . . ?
C21 N2 C19 C20 0.50(19) . . . . ?
N2 C19 C18 C11 10.3(2) . . . . ?
C20 C19 C18 C11 -168.10(12) . . . . ?
C8 N1 C11 C18 166.51(13) . . . . ?
C8 N1 C11 C12 -17.0(2) . . . . ?
C19 C18 C11 N1 -3.6(2) . . . . ?
C19 C18 C11 C12 179.90(12) . . . . ?
C11 N1 C8 C7 -58.2(2) . . . . ?
C11 N1 C8 C3 126.83(15) . . . . ?
N1 C11 C12 C13 -41.76(18) . . . . ?
C18 C11 C12 C13 134.73(13) . . . . ?
N1 C11 C12 C17 142.37(13) . . . . ?
C18 C11 C12 C17 -41.14(18) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C11 C12 C13 C14 -175.15(13) . . . . ?
C22 C21 C26 C25 -0.93(18) . . . . ?
N2 C21 C26 C25 174.17(11) . . . . ?
C22 C21 C26 C27 179.10(11) . . . . ?
N2 C21 C26 C27 -5.80(17) . . . . ?
C7 C8 C3 C4 1.5(2) . . . . ?
N1 C8 C3 C4 176.46(12) . . . . ?
C7 C8 C3 C2 -177.94(13) . . . . ?
N1 C8 C3 C2 -2.96(19) . . . . ?
C13 C12 C17 C16 -0.8(2) . . . . ?
C11 C12 C17 C16 175.17(12) . . . . ?
C26 C21 C22 C23 0.49(18) . . . . ?
N2 C21 C22 C23 -174.50(11) . . . . ?
C26 C21 C22 C29 178.82(12) . . . . ?
N2 C21 C22 C29 3.83(18) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C21 C26 C27 C28 179.27(13) . . . . ?
C21 C26 C25 C24 0.6(2) . . . . ?
C27 C26 C25 C24 -179.45(13) . . . . ?
C3 C8 C7 C6 -1.8(2) . . . . ?
N1 C8 C7 C6 -176.53(13) . . . . ?
C3 C8 C7 C9 175.18(14) . . . . ?
N1 C8 C7 C9 0.5(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C29 C22 C23 C24 -178.02(13) . . . . ?
C8 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 C5 179.25(14) . . . . ?
C12 C17 C16 C15 0.4(2) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C26 C25 C24 C23 0.2(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C23 C22 C29 C30 94.94(18) . . . . ?
C21 C22 C29 C30 -83.35(18) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C17 C16 C15 C14 -0.1(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C4 C3 C2 C1 7.8(2) . . . . ?
C8 C3 C2 C1 -172.77(16) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C8 C7 C6 C5 0.9(2) . . . . ?
C9 C7 C6 C5 -176.29(15) . . . . ?
C8 C7 C9 C10 -108.3(2) . . . . ?
C6 C7 C9 C10 68.7(2) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_exp_24_auto
_database_code_depnum_ccdc_archive 'CCDC 2391431'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H45 Al N2'
_chemical_formula_sum            'C34 H45 Al N2'
_chemical_formula_weight         508.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C H N'
_chemical_oxdiff_usercomment     'Al C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.8620(4)
_cell_length_b                   13.8217(4)
_cell_length_c                   20.2412(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.796(3)
_cell_angle_gamma                90
_cell_volume                     3028.20(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10913
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.7740
_cell_measurement_theta_min      3.4950
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28814
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.980
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -24.00   0.50    1.24    --   -7.12 -76.00  82.00  106
  2  ω    -63.00   6.00   0.50    1.24    --   -7.12 -57.00 120.00  138
  3  ω    -17.00  34.00   0.50    1.24    --    3.37 -99.00  60.00  102
  4  ω    -17.00  35.00   0.50    1.24    --    3.37 -99.00 -30.00  104
  5  ω    -17.00  38.00   0.50    1.24    --   -7.12  76.00-150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469601000
_diffrn_orient_matrix_UB_12      -0.0353076000
_diffrn_orient_matrix_UB_13      -0.0019997000
_diffrn_orient_matrix_UB_21      0.0366022000
_diffrn_orient_matrix_UB_22      0.0238297000
_diffrn_orient_matrix_UB_23      0.0257283000
_diffrn_orient_matrix_UB_31      -0.0274132000
_diffrn_orient_matrix_UB_32      -0.0286250000
_diffrn_orient_matrix_UB_33      0.0238731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5640
_reflns_number_total             7709
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00J(H00E,H00H), C00L(H00J,H00K), C00M(H00L,H00M), C00P(H00R,
 H00S), C00R(H00W,H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I),
 C00O(H00Q), C00S(H00Y), C00T(H00Z), C00U(H00), C00V(H1), C00X(H3)
2.c Idealised Me refined as rotating group:
 C00N(H00N,H00O,H00P), C00Q(H00T,H00U,H00V), C00W(H2,H,HA), C00Y(H4,HB,HC),
 C00Z(H5,HD,HE), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Al01 Al 0.45179(4) 0.79944(3) 0.32655(2) 0.02582(12) Uani 1 1 d . . . . .
N002 N 0.48083(11) 0.76086(8) 0.23790(5) 0.0248(2) Uani 1 1 d . . . . .
N003 N 0.33637(11) 0.69621(8) 0.33884(6) 0.0269(3) Uani 1 1 d . . . . .
C004 C 0.35449(13) 0.61006(10) 0.31301(7) 0.0281(3) Uani 1 1 d . . . . .
C005 C 0.48988(12) 0.66482(9) 0.22593(7) 0.0257(3) Uani 1 1 d . . . . .
C006 C 0.43924(13) 0.59500(9) 0.26507(7) 0.0283(3) Uani 1 1 d . . . . .
H006 H 0.464595 0.530103 0.258761 0.034 Uiso 1 1 calc R U . . .
C007 C 0.48864(13) 0.82898(9) 0.18456(6) 0.0249(3) Uani 1 1 d . . . . .
C008 C 0.40256(13) 0.82486(10) 0.12827(7) 0.0282(3) Uani 1 1 d . . . . .
C009 C 0.57607(14) 0.90402(10) 0.19158(7) 0.0295(3) Uani 1 1 d . . . . .
C00A C 0.55920(14) 0.62837(10) 0.17023(7) 0.0299(3) Uani 1 1 d . . . . .
C00B C 0.40848(14) 0.89664(11) 0.08011(7) 0.0328(3) Uani 1 1 d . . . . .
H00B H 0.353686 0.893446 0.041049 0.039 Uiso 1 1 calc R U . . .
C00C C 0.23505(13) 0.71063(10) 0.37994(7) 0.0295(3) Uani 1 1 d . . . . .
C00D C 0.67695(15) 0.66389(11) 0.16204(8) 0.0356(3) Uani 1 1 d . . . . .
H00D H 0.708885 0.716081 0.188787 0.043 Uiso 1 1 calc R U . . .
C00E C 0.25004(15) 0.69244(11) 0.44848(8) 0.0354(3) Uani 1 1 d . . . . .
C00F C 0.49145(15) 0.97191(11) 0.08761(8) 0.0364(3) Uani 1 1 d . . . . .
H00F H 0.491620 1.021006 0.054770 0.044 Uiso 1 1 calc R U . . .
C00G C 0.57443(15) 0.97572(11) 0.14308(8) 0.0355(3) Uani 1 1 d . . . . .
H00G H 0.631239 1.027978 0.148265 0.043 Uiso 1 1 calc R U . . .
C00H C 0.67266(16) 0.90817(12) 0.24972(8) 0.0394(4) Uani 1 1 d . . . . .
H00A H 0.672266 0.845876 0.273842 0.047 Uiso 1 1 calc R U . . .
H00C H 0.649458 0.959535 0.280437 0.047 Uiso 1 1 calc R U . . .
C00I C 0.51370(17) 0.55264(11) 0.12977(8) 0.0387(4) Uani 1 1 d . . . . .
H00I H 0.433515 0.527482 0.134487 0.046 Uiso 1 1 calc R U . . .
C00J C 0.37226(17) 0.92697(11) 0.33270(8) 0.0418(4) Uani 1 1 d . . . . .
H00E H 0.417818 0.974653 0.307562 0.050 Uiso 1 1 calc R U . . .
H00H H 0.286943 0.923008 0.311457 0.050 Uiso 1 1 calc R U . . .
C00K C 0.12430(14) 0.74863(11) 0.35018(8) 0.0354(3) Uani 1 1 d . . . . .
C00L C 0.59911(15) 0.77922(11) 0.39006(8) 0.0367(3) Uani 1 1 d . . . . .
H00J H 0.653048 0.836653 0.387755 0.044 Uiso 1 1 calc R U . . .
H00K H 0.570665 0.777532 0.435256 0.044 Uiso 1 1 calc R U . . .
C00M C 0.30441(15) 0.74700(11) 0.12000(8) 0.0390(4) Uani 1 1 d . . . . .
H00L H 0.339964 0.690755 0.098022 0.047 Uiso 1 1 calc R U . . .
H00M H 0.285245 0.725707 0.164704 0.047 Uiso 1 1 calc R U . . .
C00N C 0.28284(16) 0.52379(11) 0.33351(8) 0.0388(4) Uani 1 1 d . . . . .
H00N H 0.297456 0.514509 0.381528 0.058 Uiso 1 1 calc R U . . .
H00O H 0.309775 0.466069 0.310572 0.058 Uiso 1 1 calc R U . . .
H00P H 0.194505 0.534472 0.321824 0.058 Uiso 1 1 calc R U . . .
C00O C 0.15144(17) 0.71182(12) 0.48585(8) 0.0426(4) Uani 1 1 d . . . . .
H00Q H 0.159363 0.699011 0.532119 0.051 Uiso 1 1 calc R U . . .
C00P C 0.37035(17) 0.65439(14) 0.48249(8) 0.0465(4) Uani 1 1 d . . . . .
H00R H 0.423566 0.632382 0.448045 0.056 Uiso 1 1 calc R U . . .
H00S H 0.413518 0.708379 0.506789 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.67893(17) 0.68890(13) 0.38174(9) 0.0488(4) Uani 1 1 d . . . . .
H00T H 0.707645 0.688340 0.337110 0.073 Uiso 1 1 calc R U . . .
H00U H 0.629723 0.630713 0.388077 0.073 Uiso 1 1 calc R U . . .
H00V H 0.750307 0.690063 0.414715 0.073 Uiso 1 1 calc R U . . .
C00R C 0.10442(16) 0.76859(13) 0.27673(9) 0.0452(4) Uani 1 1 d . . . . .
H00W H 0.063849 0.832368 0.269911 0.054 Uiso 1 1 calc R U . . .
H00X H 0.185711 0.771990 0.258086 0.054 Uiso 1 1 calc R U . . .
C00S C 0.04212(18) 0.74935(12) 0.45702(10) 0.0474(4) Uani 1 1 d . . . . .
H00Y H -0.024038 0.762628 0.483525 0.057 Uiso 1 1 calc R U . . .
C00T C 0.74797(18) 0.62387(13) 0.11526(9) 0.0487(4) Uani 1 1 d . . . . .
H00Z H 0.828605 0.648136 0.110585 0.058 Uiso 1 1 calc R U . . .
C00U C 0.02869(16) 0.76759(12) 0.39004(9) 0.0450(4) Uani 1 1 d . . . . .
H00 H -0.046918 0.793504 0.370677 0.054 Uiso 1 1 calc R U . . .
C00V C 0.5855(2) 0.51382(12) 0.08249(8) 0.0495(5) Uani 1 1 d . . . . .
H1 H 0.553670 0.462575 0.054815 0.059 Uiso 1 1 calc R U . . .
C00W C 0.80252(18) 0.92767(15) 0.23114(10) 0.0556(5) Uani 1 1 d . . . . .
H2 H 0.826300 0.877671 0.200313 0.083 Uiso 1 1 calc R U . . .
H H 0.859892 0.926688 0.271160 0.083 Uiso 1 1 calc R U . . .
HA H 0.805424 0.991254 0.209904 0.083 Uiso 1 1 calc R U . . .
C00X C 0.7022(2) 0.54907(13) 0.07551(9) 0.0537(5) Uani 1 1 d . . . . .
H3 H 0.750998 0.521890 0.043393 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.1856(2) 0.77344(16) 0.08156(12) 0.0675(7) Uani 1 1 d . . . . .
H4 H 0.202250 0.793434 0.036711 0.101 Uiso 1 1 calc R U . . .
HB H 0.146544 0.826876 0.103797 0.101 Uiso 1 1 calc R U . . .
HC H 0.130270 0.717339 0.078972 0.101 Uiso 1 1 calc R U . . .
C00Z C 0.3561(2) 0.57239(19) 0.53024(12) 0.0738(7) Uani 1 1 d . . . . .
H5 H 0.319940 0.516361 0.506119 0.111 Uiso 1 1 calc R U . . .
HD H 0.301813 0.592601 0.564014 0.111 Uiso 1 1 calc R U . . .
HE H 0.437275 0.554854 0.551672 0.111 Uiso 1 1 calc R U . . .
C010 C 0.0265(3) 0.69271(18) 0.23975(12) 0.0821(8) Uani 1 1 d . . . . .
H01A H 0.008890 0.712868 0.193504 0.123 Uiso 1 1 calc R U . . .
H01B H -0.051296 0.684857 0.260440 0.123 Uiso 1 1 calc R U . . .
H01C H 0.071221 0.631070 0.241246 0.123 Uiso 1 1 calc R U . . .
C011 C 0.3674(3) 0.96344(18) 0.40384(13) 0.0928(9) Uani 1 1 d . . . . .
H01D H 0.325221 1.026132 0.403299 0.139 Uiso 1 1 calc R U . . .
H01E H 0.451689 0.970710 0.424628 0.139 Uiso 1 1 calc R U . . .
H01F H 0.322273 0.916807 0.429155 0.139 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
Al01 N002 1.9230(12) . ?
Al01 N003 1.9292(12) . ?
Al01 C00J 1.9716(16) . ?
Al01 C00L 1.9867(15) . ?
N002 C005 1.3544(17) . ?
N002 C007 1.4403(16) . ?
N003 C004 1.3219(18) . ?
N003 C00C 1.4477(19) . ?
C004 C006 1.408(2) . ?
C004 C00N 1.5013(19) . ?
C005 C006 1.3908(19) . ?
C005 C00A 1.495(2) . ?
C006 H006 0.9500 . ?
C007 C008 1.4134(18) . ?
C007 C009 1.4055(19) . ?
C008 C00B 1.396(2) . ?
C008 C00M 1.514(2) . ?
C009 C00G 1.394(2) . ?
C009 C00H 1.511(2) . ?
C00A C00D 1.393(2) . ?
C00A C00I 1.394(2) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.376(2) . ?
C00C C00E 1.406(2) . ?
C00C C00K 1.402(2) . ?
C00D H00D 0.9500 . ?
C00D C00T 1.386(2) . ?
C00E C00O 1.388(2) . ?
C00E C00P 1.519(2) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.381(2) . ?
C00G H00G 0.9500 . ?
C00H H00A 0.9900 . ?
C00H H00C 0.9900 . ?
C00H C00W 1.514(3) . ?
C00I H00I 0.9500 . ?
C00I C00V 1.392(2) . ?
C00J H00E 0.9900 . ?
C00J H00H 0.9900 . ?
C00J C011 1.531(3) . ?
C00K C00R 1.510(2) . ?
C00K C00U 1.392(2) . ?
C00L H00J 0.9900 . ?
C00L H00K 0.9900 . ?
C00L C00Q 1.537(2) . ?
C00M H00L 0.9900 . ?
C00M H00M 0.9900 . ?
C00M C00Y 1.495(2) . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O H00Q 0.9500 . ?
C00O C00S 1.380(3) . ?
C00P H00R 0.9900 . ?
C00P H00S 0.9900 . ?
C00P C00Z 1.506(3) . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R H00W 0.9900 . ?
C00R H00X 0.9900 . ?
C00R C010 1.507(3) . ?
C00S H00Y 0.9500 . ?
C00S C00U 1.375(3) . ?
C00T H00Z 0.9500 . ?
C00T C00X 1.377(3) . ?
C00U H00 0.9500 . ?
C00V H1 0.9500 . ?
C00V C00X 1.376(3) . ?
C00W H2 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X H3 0.9500 . ?
C00Y H4 0.9800 . ?
C00Y HB 0.9800 . ?
C00Y HC 0.9800 . ?
C00Z H5 0.9800 . ?
C00Z HD 0.9800 . ?
C00Z HE 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Al01 N003 94.26(5) . . ?
N002 Al01 C00J 114.44(6) . . ?
N002 Al01 C00L 112.26(6) . . ?
N003 Al01 C00J 111.11(7) . . ?
N003 Al01 C00L 108.03(6) . . ?
C00J Al01 C00L 114.73(7) . . ?
C005 N002 Al01 117.30(9) . . ?
C005 N002 C007 119.79(11) . . ?
C007 N002 Al01 122.87(8) . . ?
C004 N003 Al01 119.69(10) . . ?
C004 N003 C00C 119.79(11) . . ?
C00C N003 Al01 120.38(9) . . ?
N003 C004 C006 122.24(12) . . ?
N003 C004 C00N 120.55(13) . . ?
C006 C004 C00N 117.20(12) . . ?
N002 C005 C006 122.69(13) . . ?
N002 C005 C00A 120.93(12) . . ?
C006 C005 C00A 116.35(12) . . ?
C004 C006 H006 116.5 . . ?
C005 C006 C004 127.05(13) . . ?
C005 C006 H006 116.5 . . ?
C008 C007 N002 120.10(12) . . ?
C009 C007 N002 119.23(11) . . ?
C009 C007 C008 120.46(12) . . ?
C007 C008 C00M 121.99(12) . . ?
C00B C008 C007 117.93(13) . . ?
C00B C008 C00M 120.07(13) . . ?
C007 C009 C00H 121.73(12) . . ?
C00G C009 C007 119.00(13) . . ?
C00G C009 C00H 119.26(13) . . ?
C00D C00A C005 119.77(13) . . ?
C00D C00A C00I 118.61(15) . . ?
C00I C00A C005 121.33(14) . . ?
C008 C00B H00B 119.1 . . ?
C00F C00B C008 121.87(14) . . ?
C00F C00B H00B 119.1 . . ?
C00E C00C N003 120.76(13) . . ?
C00K C00C N003 118.10(13) . . ?
C00K C00C C00E 121.03(14) . . ?
C00A C00D H00D 119.7 . . ?
C00T C00D C00A 120.66(16) . . ?
C00T C00D H00D 119.7 . . ?
C00C C00E C00P 122.23(15) . . ?
C00O C00E C00C 118.18(15) . . ?
C00O C00E C00P 119.58(15) . . ?
C00B C00F H00F 120.2 . . ?
C00B C00F C00G 119.70(13) . . ?
C00G C00F H00F 120.2 . . ?
C009 C00G H00G 119.5 . . ?
C00F C00G C009 120.96(14) . . ?
C00F C00G H00G 119.5 . . ?
C009 C00H H00A 108.6 . . ?
C009 C00H H00C 108.6 . . ?
C009 C00H C00W 114.44(14) . . ?
H00A C00H H00C 107.6 . . ?
C00W C00H H00A 108.6 . . ?
C00W C00H H00C 108.6 . . ?
C00A C00I H00I 119.9 . . ?
C00V C00I C00A 120.14(17) . . ?
C00V C00I H00I 119.9 . . ?
Al01 C00J H00E 108.8 . . ?
Al01 C00J H00H 108.8 . . ?
H00E C00J H00H 107.7 . . ?
C011 C00J Al01 113.79(13) . . ?
C011 C00J H00E 108.8 . . ?
C011 C00J H00H 108.8 . . ?
C00C C00K C00R 122.59(15) . . ?
C00U C00K C00C 118.45(15) . . ?
C00U C00K C00R 118.95(15) . . ?
Al01 C00L H00J 107.7 . . ?
Al01 C00L H00K 107.7 . . ?
H00J C00L H00K 107.1 . . ?
C00Q C00L Al01 118.32(11) . . ?
C00Q C00L H00J 107.7 . . ?
C00Q C00L H00K 107.7 . . ?
C008 C00M H00L 108.1 . . ?
C008 C00M H00M 108.1 . . ?
H00L C00M H00M 107.3 . . ?
C00Y C00M C008 116.91(14) . . ?
C00Y C00M H00L 108.1 . . ?
C00Y C00M H00M 108.1 . . ?
C004 C00N H00N 109.5 . . ?
C004 C00N H00O 109.5 . . ?
C004 C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00E C00O H00Q 119.4 . . ?
C00S C00O C00E 121.20(16) . . ?
C00S C00O H00Q 119.4 . . ?
C00E C00P H00R 108.5 . . ?
C00E C00P H00S 108.5 . . ?
H00R C00P H00S 107.5 . . ?
C00Z C00P C00E 114.88(16) . . ?
C00Z C00P H00R 108.5 . . ?
C00Z C00P H00S 108.5 . . ?
C00L C00Q H00T 109.5 . . ?
C00L C00Q H00U 109.5 . . ?
C00L C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00K C00R H00W 109.0 . . ?
C00K C00R H00X 109.0 . . ?
H00W C00R H00X 107.8 . . ?
C010 C00R C00K 112.96(17) . . ?
C010 C00R H00W 109.0 . . ?
C010 C00R H00X 109.0 . . ?
C00O C00S H00Y 119.9 . . ?
C00U C00S C00O 120.18(16) . . ?
C00U C00S H00Y 119.9 . . ?
C00D C00T H00Z 119.9 . . ?
C00X C00T C00D 120.30(18) . . ?
C00X C00T H00Z 119.9 . . ?
C00K C00U H00 119.5 . . ?
C00S C00U C00K 120.94(17) . . ?
C00S C00U H00 119.5 . . ?
C00I C00V H1 119.7 . . ?
C00X C00V C00I 120.52(17) . . ?
C00X C00V H1 119.7 . . ?
C00H C00W H2 109.5 . . ?
C00H C00W H 109.5 . . ?
C00H C00W HA 109.5 . . ?
H2 C00W H 109.5 . . ?
H2 C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00T C00X H3 120.1 . . ?
C00V C00X C00T 119.77(17) . . ?
C00V C00X H3 120.1 . . ?
C00M C00Y H4 109.5 . . ?
C00M C00Y HB 109.5 . . ?
C00M C00Y HC 109.5 . . ?
H4 C00Y HB 109.5 . . ?
H4 C00Y HC 109.5 . . ?
HB C00Y HC 109.5 . . ?
C00P C00Z H5 109.5 . . ?
C00P C00Z HD 109.5 . . ?
C00P C00Z HE 109.5 . . ?
H5 C00Z HD 109.5 . . ?
H5 C00Z HE 109.5 . . ?
HD C00Z HE 109.5 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H01D 109.5 . . ?
C00J C011 H01E 109.5 . . ?
C00J C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

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
Al01 N002 C005 C006 22.61(16) . . . . ?
Al01 N002 C005 C00A -155.54(10) . . . . ?
Al01 N002 C007 C008 -118.09(12) . . . . ?
Al01 N002 C007 C009 56.76(16) . . . . ?
Al01 N003 C004 C006 -13.89(17) . . . . ?
Al01 N003 C004 C00N 166.97(11) . . . . ?
Al01 N003 C00C C00E -88.30(14) . . . . ?
Al01 N003 C00C C00K 87.96(14) . . . . ?
N002 C005 C006 C004 12.7(2) . . . . ?
N002 C005 C00A C00D 47.99(18) . . . . ?
N002 C005 C00A C00I -138.22(14) . . . . ?
N002 C007 C008 C00B 175.50(12) . . . . ?
N002 C007 C008 C00M -3.2(2) . . . . ?
N002 C007 C009 C00G -173.11(13) . . . . ?
N002 C007 C009 C00H 7.7(2) . . . . ?
N003 C004 C006 C005 -18.0(2) . . . . ?
N003 C00C C00E C00O 177.06(12) . . . . ?
N003 C00C C00E C00P -1.8(2) . . . . ?
N003 C00C C00K C00R 4.1(2) . . . . ?
N003 C00C C00K C00U -176.60(13) . . . . ?
C004 N003 C00C C00E 87.41(16) . . . . ?
C004 N003 C00C C00K -96.33(15) . . . . ?
C005 N002 C007 C008 59.61(17) . . . . ?
C005 N002 C007 C009 -125.54(14) . . . . ?
C005 C00A C00D C00T 173.09(13) . . . . ?
C005 C00A C00I C00V -173.70(14) . . . . ?
C006 C005 C00A C00D -130.28(14) . . . . ?
C006 C005 C00A C00I 43.52(18) . . . . ?
C007 N002 C005 C006 -155.21(12) . . . . ?
C007 N002 C005 C00A 26.63(18) . . . . ?
C007 C008 C00B C00F -2.7(2) . . . . ?
C007 C008 C00M C00Y 149.82(18) . . . . ?
C007 C009 C00G C00F -2.3(2) . . . . ?
C007 C009 C00H C00W 132.61(16) . . . . ?
C008 C007 C009 C00G 1.7(2) . . . . ?
C008 C007 C009 C00H -177.43(14) . . . . ?
C008 C00B C00F C00G 2.2(2) . . . . ?
C009 C007 C008 C00B 0.7(2) . . . . ?
C009 C007 C008 C00M -178.01(14) . . . . ?
C00A C005 C006 C004 -169.03(13) . . . . ?
C00A C00D C00T C00X 0.9(2) . . . . ?
C00A C00I C00V C00X 0.5(2) . . . . ?
C00B C008 C00M C00Y -28.9(2) . . . . ?
C00B C00F C00G C009 0.4(2) . . . . ?
C00C N003 C004 C006 170.36(12) . . . . ?
C00C N003 C004 C00N -8.78(19) . . . . ?
C00C C00E C00O C00S -1.0(2) . . . . ?
C00C C00E C00P C00Z -134.09(18) . . . . ?
C00C C00K C00R C010 102.6(2) . . . . ?
C00C C00K C00U C00S -0.2(2) . . . . ?
C00D C00A C00I C00V 0.2(2) . . . . ?
C00D C00T C00X C00V -0.2(3) . . . . ?
C00E C00C C00K C00R -179.63(14) . . . . ?
C00E C00C C00K C00U -0.4(2) . . . . ?
C00E C00O C00S C00U 0.5(3) . . . . ?
C00G C009 C00H C00W -46.5(2) . . . . ?
C00H C009 C00G C00F 176.86(15) . . . . ?
C00I C00A C00D C00T -0.9(2) . . . . ?
C00I C00V C00X C00T -0.5(3) . . . . ?
C00K C00C C00E C00O 0.9(2) . . . . ?
C00K C00C C00E C00P -177.95(14) . . . . ?
C00M C008 C00B C00F 176.06(15) . . . . ?
C00N C004 C006 C005 161.22(14) . . . . ?
C00O C00E C00P C00Z 47.0(2) . . . . ?
C00O C00S C00U C00K 0.1(3) . . . . ?
C00P C00E C00O C00S 177.90(15) . . . . ?
C00R C00K C00U C00S 179.16(16) . . . . ?
C00U C00K C00R C010 -76.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.264
_oxdiff_exptl_absorpt_empirical_full_min 0.398
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_exp_572_auto
_database_code_depnum_ccdc_archive 'CCDC 2391432'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H53 Al N2'
_chemical_formula_sum            'C38 H53 Al N2'
_chemical_formula_weight         564.80
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Al  N C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.2092(3)
_cell_length_b                   22.2916(3)
_cell_length_c                   27.6966(4)
_cell_angle_alpha                109.7630(10)
_cell_angle_beta                 105.0600(10)
_cell_angle_gamma                100.3750(10)
_cell_volume                     10298.8(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    65123
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.0460
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            103030
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.926
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  73.80   0.38    1.80    --    3.21  38.00 -60.00  210
  2  ω    -28.00   5.06   0.38    1.80    --   -7.11 -35.00 -23.00   87
  3  ω    -80.00 -35.92   0.38    1.80    --   -7.11 -35.00 -23.00  116
  4  ω    -18.00  35.20   0.38    1.80    --    3.21 -99.00 -30.00  140
  5  ω    -16.00  35.30   0.38    1.80    --    3.21 -99.00 120.00  135
  6  ω     19.00  44.08   0.38    1.80    --   -7.11  35.00 133.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0316772000
_diffrn_orient_matrix_UB_12      0.0273406000
_diffrn_orient_matrix_UB_13      0.0071522000
_diffrn_orient_matrix_UB_21      0.0242645000
_diffrn_orient_matrix_UB_22      -0.0165988000
_diffrn_orient_matrix_UB_23      0.0104958000
_diffrn_orient_matrix_UB_31      0.0030291000
_diffrn_orient_matrix_UB_32      -0.0151278000
_diffrn_orient_matrix_UB_33      -0.0260804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32400
_reflns_number_total             47555
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2644
_refine_ls_number_reflns         47555
_refine_ls_number_restraints     1290
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²+12.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C231-C229 = C230-C229 = C114-C112 = C113-C112
 1.54 with sigma of 0.01
 C113-C114 = C230-C231
 2.515 with sigma of 0.02
 C111-C231
 2.515 with sigma of 0.02
 C230-C111
 2.515 with sigma of 0.02
 C8A-C7 \\sim C8-C7
 with sigma of 0.02
 C28-C27 \\sim C28A-C27
 with sigma of 0.02
2. Restrained planarity
 C80A, C78A, C77, C81A, C79A, C82A, C85A, C83A
 with sigma of 0.1
 C81, C79, C78, C82, C80, C77, C85, C83
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C88A
\\sim C89A \\sim C90A \\sim C91A \\sim C92A \\sim C93A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C229 \\sim C230 \\sim C231: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A
\\sim C84A \\sim C85A \\sim C86A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim C8A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C136 \\sim C141 \\sim C142 \\sim C232 \\sim C233: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C187 \\sim C188 \\sim C189 \\sim C190 \\sim C234 \\sim C235 \\sim C236: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C149 \\sim C150 \\sim C151 \\sim C152 \\sim C237 \\sim C238 \\sim C239: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C32A \\sim C33A \\sim C34A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C192 \\sim C197 \\sim C198 \\sim C240 \\sim C241: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C28 \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C202 \\sim C203 \\sim C205 \\sim C206 \\sim C207 \\sim C242 \\sim C243 \\sim
C244 \\sim C245 \\sim C246 \\sim C247 \\sim C204 \\sim C201: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C84A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{C31, C32A, C33A, C34A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34}
{C77, C78A, C79A, C80A, C81A, C82A, C83A, C84A, C85A, C86A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C77, C78, C79, C80, C81, C82, C83, C84, C85, C86}
{C87, C88A, C89A, C90A, C91A, C92A, C93A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C87, C88, C89, C90, C91, C92, C93}
{C111, C229, C230, C231} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C111, C112, C113, C114}
{C136, C232, C233} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C136, C141, C142}
{C149, C237, C238, C239} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C149, C150, C151, C152}
{C187, C234, C235, C236} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C187, C188, C189, C190}
{C192, C240, C241} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C192, C197, C198}
{C201, C242, C243, C244, C245, C246, C247} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C201, C202, C203, C204, C205, C206, C207}
5. Others
 Sof(C88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=
 Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(1)
 Sof(C88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=Sof(C92)=
 Sof(H92)=Sof(C93)=Sof(H93)=FVAR(1)
 Sof(C78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=
 Sof(C82A)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86D)=Sof(H86E)=
 Sof(H86F)=1-FVAR(2)
 Sof(C78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=
 Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(2)
 Sof(H11F)=Sof(H11G)=Sof(C229)=Sof(H229)=Sof(C230)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C231)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(H11D)=Sof(H11E)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H11H)=Sof(H11I)=
 Sof(H11J)=Sof(C114)=Sof(H11K)=Sof(H11L)=Sof(H11M)=FVAR(3)
 Sof(H7BC)=Sof(H7BD)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(4)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(4)
 Sof(C232)=Sof(H23G)=Sof(H23H)=Sof(C233)=Sof(H23I)=Sof(H23J)=Sof(H23K)=1-FVAR(5)
 Sof(C141)=Sof(H14A)=Sof(H14B)=Sof(C142)=Sof(H14C)=Sof(H14D)=Sof(H14E)=FVAR(5)
 Sof(H18S)=Sof(H18T)=Sof(C234)=Sof(H234)=Sof(C235)=Sof(H23R)=Sof(H23S)=
 Sof(H23T)=Sof(C236)=Sof(H23U)=Sof(H23V)=Sof(H23W)=1-FVAR(6)
 Sof(H18Q)=Sof(H18R)=Sof(C188)=Sof(H188)=Sof(C189)=Sof(H18U)=Sof(H18V)=
 Sof(H18W)=Sof(C190)=Sof(H19H)=Sof(H19I)=Sof(H19J)=FVAR(6)
 Sof(H14U)=Sof(H14V)=Sof(C237)=Sof(H237)=Sof(C238)=Sof(H23L)=Sof(H23M)=
 Sof(H23N)=Sof(C239)=Sof(H23O)=Sof(H23P)=Sof(H23Q)=1-FVAR(7)
 Sof(H14S)=Sof(H14T)=Sof(C150)=Sof(H150)=Sof(C151)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C152)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(7)
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(8)
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(8)
 Sof(C240)=Sof(H24A)=Sof(H24B)=Sof(C241)=Sof(H24C)=Sof(H24D)=Sof(H24E)=1-FVAR(9)
 Sof(C197)=Sof(H19A)=Sof(H19B)=Sof(C198)=Sof(H19C)=Sof(H19D)=Sof(H19E)=FVAR(9)
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(10)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(10)
 Sof(C242)=Sof(C243)=Sof(H243)=Sof(C244)=Sof(H244)=Sof(C245)=Sof(H245)=
 Sof(C246)=Sof(H246)=Sof(C247)=Sof(H247)=1-FVAR(11)
 Sof(C202)=Sof(C203)=Sof(H203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=
 Sof(C206)=Sof(H206)=Sof(C207)=Sof(H207)=FVAR(11)
6.a Riding coordinates:
 C58(H58A,H58B,H58C)
6.b Ternary CH refined with riding coordinates:
 C32(H32), C36(H36), C70(H70), C74(H74), C108(H108), C112(H112), C146(H146),
 C150(H150), C184(H184), C188(H188), C222(H222), C226(H226), C32A(H32A),
 C229(H229), C237(H237), C234(H234)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C9(H9A,H9B), C27(H27A,H27B), C27(H27C,H27D),
 C29(H29A,H29B), C31(H31A,H31B), C31(H31C,H31D), C35(H35A,H35B), C45(H45A,H45B),
  C47(H47A,H47B), C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C73(H73A,
 H73B), C83(H83A,H83B), C85(H85A,H85B), C103(H10A,H10B), C105(H10F,H10G),
 C107(H10K,H10L), C111(H11D,H11E), C111(H11F,H11G), C121(H12A,H12B), C123(H12F,
 H12G), C141(H14A,H14B), C143(H14F,H14G), C145(H14K,H14L), C149(H14S,H14T),
 C149(H14U,H14V), C159(H15G,H15H), C161(H16D,H16E), C179(H17D,H17E), C181(H18D,
 H18E), C183(H18I,H18J), C187(H18Q,H18R), C187(H18S,H18T), C197(H19A,H19B),
 C199(H19F,H19G), C217(H21D,H21E), C219(H21I,H21J), C221(H22D,H22E), C225(H22L,
 H22M), C83A(H83C,H83D), C85A(H85C,H85D), C232(H23G,H23H), C240(H24A,H24B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C23(H23), C24(H24), C25(H25), C41(H41), C42(H42), C43(H43), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C61(H61), C62(H62),
 C63(H63), C79(H79), C80(H80), C81(H81), C89(H89), C90(H90), C91(H91), C92(H92),
  C93(H93), C94(H94), C99(H99), C100(H100), C101(H101), C117(H117), C118(H118),
 C119(H119), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132), C137(H137), C138(H138), C139(H139), C155(H155), C156(H156),
 C157(H157), C165(H165), C166(H166), C167(H167), C168(H168), C169(H169),
 C170(H170), C175(H175), C176(H176), C177(H177), C193(H193), C194(H194),
 C195(H195), C203(H203), C204(H204), C205(H205), C206(H206), C207(H207),
 C208(H208), C213(H213), C214(H214), C215(H215), C243(H243), C244(H244),
 C245(H245), C246(H246), C247(H247), C79A(H79A), C80A(H80A), C81A(H81A),
 C89A(H89A), C90A(H90A), C91A(H91A), C92A(H92A), C93A(H93A)
6.e Idealised Me refined as rotating group:
 C10(H10P,H10Q,H10R), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C8(H8A,
 H8B,H8C), C28(H28A,H28B,H28C), C8A(H8AA,H8AB,H8AC), C28A(H28D,H28E,H28F),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C96(H96A,H96B,H96C),
 C104(H10C,H10D,H10E), C106(H10H,H10I,H10J), C109(H10M,H10N,H10O), C110(H11A,
 H11B,H11C), C113(H11H,H11I,H11J), C114(H11K,H11L,H11M), C122(H12C,H12D,H12E),
 C124(H12H,H12I,H12J), C134(H13A,H13B,H13C), C142(H14C,H14D,H14E), C144(H14H,
 H14I,H14J), C147(H14M,H14N,H14O), C148(H14P,H14Q,H14R), C151(H15A,H15B,H15C),
 C152(H15D,H15E,H15F), C160(H16A,H16B,H16C), C162(H16F,H16G,H16H), C172(H17A,
 H17B,H17C), C180(H18A,H18B,H18C), C182(H18F,H18G,H18H), C185(H18K,H18L,H18M),
 C186(H18N,H18O,H18P), C189(H18U,H18V,H18W), C190(H19H,H19I,H19J), C198(H19C,
 H19D,H19E), C200(H20D,H20E,H20F), C210(H21A,H21B,H21C), C218(H21F,H21G,H21H),
 C220(H22A,H22B,H22C), C223(H22F,H22G,H22H), C224(H22I,H22J,H22K), C227(H22N,
 H22O,H22P), C228(H22Q,H22R,H22S), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F),
 C84A(H84D,H84E,H84F), C86A(H86D,H86E,H86F), C230(H23A,H23B,H23C), C231(H23D,
 H23E,H23F), C233(H23I,H23J,H23K), C238(H23L,H23M,H23N), C239(H23O,H23P,H23Q),
 C235(H23R,H23S,H23T), C236(H23U,H23V,H23W), C241(H24C,H24D,H24E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74006(4) 0.71840(4) 0.91927(3) 0.02466(16) Uani 1 1 d . . . . .
C1 C 0.59695(15) 0.60996(13) 0.85987(10) 0.0309(6) Uani 1 1 d . . . . .
C2 C 0.53154(16) 0.61823(15) 0.82982(11) 0.0387(7) Uani 1 1 d . . . . .
C3 C 0.46262(17) 0.59261(19) 0.83468(13) 0.0518(9) Uani 1 1 d . . . . .
H3 H 0.417928 0.597991 0.814232 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4584(2) 0.56017(19) 0.86811(15) 0.0580(10) Uani 1 1 d . . . . .
H4 H 0.411305 0.543300 0.870969 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5228(2) 0.55200(17) 0.89767(15) 0.0546(9) Uani 1 1 d . . . . .
H5 H 0.519410 0.528842 0.920541 0.066 Uiso 1 1 calc R U . . .
C6 C 0.59371(18) 0.57708(14) 0.89491(12) 0.0403(7) Uani 1 1 d . . . . .
C7 C 0.53178(19) 0.6538(2) 0.79208(14) 0.0542(9) Uani 1 1 d D U . . .
H7AA H 0.584402 0.678050 0.799274 0.065 Uiso 0.778(8) 1 calc R U P A 1
H7AB H 0.510813 0.620433 0.753697 0.065 Uiso 0.778(8) 1 calc R U P A 1
H7BC H 0.584225 0.666598 0.792758 0.065 Uiso 0.222(8) 1 calc R U P A 2
H7BD H 0.519800 0.695717 0.808632 0.065 Uiso 0.222(8) 1 calc R U P A 2
C9 C 0.6617(2) 0.56682(17) 0.92922(14) 0.0494(8) Uani 1 1 d . . . . .
H9A H 0.705546 0.581125 0.919003 0.059 Uiso 1 1 calc R U . . .
H9B H 0.652132 0.518614 0.920811 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6814(2) 0.6048(2) 0.99050(15) 0.0635(10) Uani 1 1 d . . . . .
H10P H 0.690293 0.652576 0.999184 0.095 Uiso 1 1 calc R U . . .
H10Q H 0.727082 0.597426 1.010288 0.095 Uiso 1 1 calc R U . . .
H10R H 0.639577 0.588908 1.001444 0.095 Uiso 1 1 calc R U . . .
C11 C 0.68592(14) 0.61693(12) 0.81276(10) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.64334(16) 0.54830(14) 0.76968(11) 0.0353(6) Uani 1 1 d . . . . .
C13 C 0.6170(2) 0.53828(16) 0.71522(12) 0.0494(8) Uani 1 1 d . . . . .
H13 H 0.624292 0.575186 0.705325 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5797(2) 0.47422(18) 0.67498(14) 0.0612(10) Uani 1 1 d . . . . .
H14 H 0.561797 0.467648 0.637663 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5686(2) 0.42051(16) 0.68860(15) 0.0554(9) Uani 1 1 d . . . . .
H15 H 0.542164 0.377084 0.660873 0.067 Uiso 1 1 calc R U . . .
C16 C 0.59562(19) 0.42937(15) 0.74194(14) 0.0473(8) Uani 1 1 d . . . . .
H16 H 0.588901 0.391861 0.751126 0.057 Uiso 1 1 calc R U . . .
C17 C 0.63294(17) 0.49296(14) 0.78306(13) 0.0389(6) Uani 1 1 d . . . . .
H17 H 0.651313 0.498776 0.820169 0.047 Uiso 1 1 calc R U . . .
C18 C 0.74157(16) 0.65425(13) 0.80144(11) 0.0330(6) Uani 1 1 d . . . . .
H18 H 0.758414 0.630094 0.773553 0.040 Uiso 1 1 calc R U . . .
C19 C 0.77523(14) 0.72406(13) 0.82718(10) 0.0279(5) Uani 1 1 d . . . . .
C20 C 0.81330(18) 0.75576(15) 0.79707(12) 0.0396(7) Uani 1 1 d . . . . .
H20A H 0.835585 0.724790 0.776154 0.059 Uiso 1 1 calc R U . . .
H20B H 0.853032 0.796855 0.823377 0.059 Uiso 1 1 calc R U . . .
H20C H 0.776089 0.766321 0.772030 0.059 Uiso 1 1 calc R U . . .
C21 C 0.79368(13) 0.83303(12) 0.89451(10) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.73865(14) 0.86404(13) 0.88184(10) 0.0299(5) Uani 1 1 d . . . . .
C23 C 0.75783(16) 0.93334(14) 0.90549(12) 0.0353(6) Uani 1 1 d . . . . .
H23 H 0.720711 0.954855 0.897305 0.042 Uiso 1 1 calc R U . . .
C24 C 0.83002(16) 0.97127(13) 0.94066(11) 0.0352(6) Uani 1 1 d . . . . .
H24 H 0.842171 1.018506 0.957133 0.042 Uiso 1 1 calc R U . . .
C25 C 0.88451(16) 0.94017(13) 0.95180(12) 0.0369(6) Uani 1 1 d . . . . .
H25 H 0.934335 0.966547 0.975507 0.044 Uiso 1 1 calc R U . . .
C26 C 0.86790(14) 0.87077(13) 0.92893(11) 0.0315(6) Uani 1 1 d . . . . .
C27 C 0.65990(17) 0.82494(15) 0.84244(14) 0.0454(8) Uani 1 1 d D U . . .
H27A H 0.646704 0.781644 0.845453 0.054 Uiso 0.27(3) 1 calc R U P B 1
H27B H 0.624995 0.849358 0.854378 0.054 Uiso 0.27(3) 1 calc R U P B 1
H27C H 0.623343 0.834101 0.861365 0.054 Uiso 0.73(3) 1 calc R U P B 2
H27D H 0.654794 0.776653 0.829771 0.054 Uiso 0.73(3) 1 calc R U P B 2
C29 C 0.92963(17) 0.83854(15) 0.93959(15) 0.0494(8) Uani 1 1 d . . . . .
H29A H 0.956846 0.838856 0.913796 0.059 Uiso 1 1 calc R U . . .
H29B H 0.906128 0.791362 0.931713 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9868(2) 0.87186(18) 0.99774(17) 0.0630(11) Uani 1 1 d . . . . .
H30A H 1.023423 0.846801 1.001590 0.094 Uiso 1 1 calc R U . . .
H30B H 0.960548 0.872480 1.023782 0.094 Uiso 1 1 calc R U . . .
H30C H 1.013237 0.917694 1.005170 0.094 Uiso 1 1 calc R U . . .
C31 C 0.68476(16) 0.76802(14) 0.96146(11) 0.0347(6) Uani 1 1 d D U . . .
H31A H 0.668955 0.798957 0.945351 0.042 Uiso 0.740(5) 1 calc R U P C 1
H31B H 0.638412 0.735814 0.957217 0.042 Uiso 0.740(5) 1 calc R U P C 1
H31C H 0.651029 0.782319 0.936788 0.042 Uiso 0.260(5) 1 calc R U P C 2
H31D H 0.651818 0.735633 0.969261 0.042 Uiso 0.260(5) 1 calc R U P C 2
C32 C 0.7297(3) 0.8089(2) 1.02369(16) 0.0373(11) Uani 0.740(5) 1 d D U P C 1
H32 H 0.754761 0.780441 1.038975 0.045 Uiso 0.740(5) 1 calc R U P C 1
C33 C 0.7897(2) 0.87152(19) 1.03347(16) 0.0420(11) Uani 0.740(5) 1 d D U P C 1
H33A H 0.825758 0.858389 1.015689 0.063 Uiso 0.740(5) 1 calc R U P C 1
H33B H 0.816395 0.896932 1.072855 0.063 Uiso 0.740(5) 1 calc R U P C 1
H33C H 0.765338 0.899248 1.018122 0.063 Uiso 0.740(5) 1 calc R U P C 1
C34 C 0.6764(3) 0.8312(3) 1.05349(19) 0.0691(18) Uani 0.740(5) 1 d D U P C 1
H34A H 0.646103 0.853279 1.035030 0.104 Uiso 0.740(5) 1 calc R U P C 1
H34B H 0.705805 0.862440 1.091356 0.104 Uiso 0.740(5) 1 calc R U P C 1
H34C H 0.642934 0.792241 1.053267 0.104 Uiso 0.740(5) 1 calc R U P C 1
C35 C 0.82834(16) 0.70363(14) 0.96424(11) 0.0362(6) Uani 1 1 d . . . . .
H35A H 0.860192 0.748115 0.992631 0.043 Uiso 1 1 calc R U . . .
H35B H 0.808788 0.678306 0.983596 0.043 Uiso 1 1 calc R U . . .
C36 C 0.88197(17) 0.66892(16) 0.94121(13) 0.0418(7) Uani 1 1 d . . . . .
H36 H 0.891739 0.686222 0.913924 0.050 Uiso 1 1 calc R U . . .
C37 C 0.9585(2) 0.6868(2) 0.98580(18) 0.0662(11) Uani 1 1 d . . . . .
H37A H 0.982098 0.735169 1.001820 0.099 Uiso 1 1 calc R U . . .
H37B H 0.991293 0.664116 0.969688 0.099 Uiso 1 1 calc R U . . .
H37C H 0.950930 0.672573 1.014362 0.099 Uiso 1 1 calc R U . . .
C38 C 0.8484(2) 0.59315(17) 0.91107(16) 0.0560(9) Uani 1 1 d . . . . .
H38A H 0.836627 0.574413 0.936313 0.084 Uiso 1 1 calc R U . . .
H38B H 0.884955 0.574064 0.897116 0.084 Uiso 1 1 calc R U . . .
H38C H 0.802158 0.582436 0.880457 0.084 Uiso 1 1 calc R U . . .
N1 N 0.66964(12) 0.64013(10) 0.85846(8) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.77161(11) 0.76074(10) 0.87450(8) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.4861(3) 0.7024(4) 0.7997(3) 0.092(2) Uani 0.778(8) 1 d D U P A 1
H8A H 0.433109 0.678017 0.789863 0.138 Uiso 0.778(8) 1 calc R U P A 1
H8B H 0.489930 0.726271 0.776156 0.138 Uiso 0.778(8) 1 calc R U P A 1
H8C H 0.505413 0.734370 0.837992 0.138 Uiso 0.778(8) 1 calc R U P A 1
C28 C 0.6456(11) 0.8113(14) 0.7840(6) 0.054(5) Uani 0.27(3) 1 d D U P B 1
H28A H 0.658270 0.853512 0.779992 0.081 Uiso 0.27(3) 1 calc R U P B 1
H28B H 0.592217 0.787108 0.762819 0.081 Uiso 0.27(3) 1 calc R U P B 1
H28C H 0.676843 0.784128 0.770493 0.081 Uiso 0.27(3) 1 calc R U P B 1
C8A C 0.4810(8) 0.6204(9) 0.7324(5) 0.056(5) Uani 0.222(8) 1 d D U P A 2
H8AA H 0.489350 0.577380 0.715034 0.084 Uiso 0.222(8) 1 calc R U P A 2
H8AB H 0.492666 0.649039 0.713714 0.084 Uiso 0.222(8) 1 calc R U P A 2
H8AC H 0.428121 0.613173 0.730064 0.084 Uiso 0.222(8) 1 calc R U P A 2
C28A C 0.6416(5) 0.8434(7) 0.7928(3) 0.078(3) Uani 0.73(3) 1 d D U P B 2
H28D H 0.643341 0.890553 0.805021 0.117 Uiso 0.73(3) 1 calc R U P B 2
H28E H 0.591033 0.815702 0.766967 0.117 Uiso 0.73(3) 1 calc R U P B 2
H28F H 0.678750 0.835774 0.774714 0.117 Uiso 0.73(3) 1 calc R U P B 2
Al2 Al 1.10040(4) 0.78247(4) 0.76928(3) 0.02789(17) Uani 1 1 d . . . . .
C39 C 1.02997(18) 0.89083(13) 0.78695(12) 0.0359(6) Uani 1 1 d . . . . .
C40 C 0.95596(19) 0.88172(15) 0.75461(13) 0.0412(7) Uani 1 1 d . . . . .
C41 C 0.9084(2) 0.90850(18) 0.78022(17) 0.0580(10) Uani 1 1 d . . . . .
H41 H 0.858118 0.901882 0.758558 0.070 Uiso 1 1 calc R U . . .
C42 C 0.9318(3) 0.9440(2) 0.83552(19) 0.0733(14) Uani 1 1 d . . . . .
H42 H 0.898786 0.963009 0.851889 0.088 Uiso 1 1 calc R U . . .
C43 C 1.0046(3) 0.95178(19) 0.86744(17) 0.0680(13) Uani 1 1 d . . . . .
H43 H 1.020592 0.975725 0.905951 0.082 Uiso 1 1 calc R U . . .
C44 C 1.0548(2) 0.92555(16) 0.84466(13) 0.0500(8) Uani 1 1 d . . . . .
C45 C 0.92626(19) 0.84330(19) 0.69333(14) 0.0500(8) Uani 1 1 d . . . . .
H45A H 0.961621 0.818480 0.682897 0.060 Uiso 1 1 calc R U . . .
H45B H 0.925142 0.875382 0.675860 0.060 Uiso 1 1 calc R U . . .
C46 C 0.8478(2) 0.7943(2) 0.6711(2) 0.0752(12) Uani 1 1 d . . . . .
H46A H 0.832429 0.771156 0.631284 0.113 Uiso 1 1 calc R U . . .
H46B H 0.812025 0.818525 0.680190 0.113 Uiso 1 1 calc R U . . .
H46C H 0.848542 0.761640 0.687494 0.113 Uiso 1 1 calc R U . . .
C47 C 1.1324(3) 0.93465(18) 0.88156(14) 0.0622(10) Uani 1 1 d . . . . .
H47A H 1.157672 0.982884 0.903808 0.075 Uiso 1 1 calc R U . . .
H47B H 1.162408 0.917628 0.858803 0.075 Uiso 1 1 calc R U . . .
C48 C 1.1312(3) 0.8987(2) 0.91989(15) 0.0761(13) Uani 1 1 d . . . . .
H48A H 1.113331 0.850354 0.898355 0.114 Uiso 1 1 calc R U . . .
H48B H 1.097299 0.911795 0.939807 0.114 Uiso 1 1 calc R U . . .
H48C H 1.182257 0.910948 0.945990 0.114 Uiso 1 1 calc R U . . .
C49 C 1.10460(16) 0.88274(13) 0.72833(12) 0.0325(6) Uani 1 1 d . . . . .
C50 C 1.10490(19) 0.95121(14) 0.73116(13) 0.0406(7) Uani 1 1 d . . . . .
C51 C 1.0753(2) 0.96010(17) 0.68394(15) 0.0540(9) Uani 1 1 d . . . . .
H51 H 1.052887 0.922604 0.649797 0.065 Uiso 1 1 calc R U . . .
C52 C 1.0783(3) 1.02374(18) 0.68618(17) 0.0680(12) Uani 1 1 d . . . . .
H52 H 1.057719 1.029576 0.653548 0.082 Uiso 1 1 calc R U . . .
C53 C 1.1106(2) 1.07810(16) 0.73518(18) 0.0606(11) Uani 1 1 d . . . . .
H53 H 1.112004 1.121449 0.736487 0.073 Uiso 1 1 calc R U . . .
C54 C 1.1411(2) 1.07006(16) 0.78249(17) 0.0569(9) Uani 1 1 d . . . . .
H54 H 1.164132 1.107962 0.816332 0.068 Uiso 1 1 calc R U . . .
C55 C 1.13833(19) 1.00715(15) 0.78100(14) 0.0449(7) Uani 1 1 d . . . . .
H55 H 1.159139 1.001799 0.813829 0.054 Uiso 1 1 calc R U . . .
C56 C 1.13071(17) 0.84526(13) 0.68937(12) 0.0372(6) Uani 1 1 d . . . . .
H56 H 1.159074 0.869130 0.674688 0.045 Uiso 1 1 calc R U . . .
C57 C 1.11982(14) 0.77584(13) 0.66922(11) 0.0297(5) Uani 1 1 d . . . . .
C58 C 1.13124(18) 0.74318(14) 0.61557(12) 0.0381(6) Uani 1 1 d . . . . .
H58A H 1.154567 0.707839 0.616839 0.057 Uiso 1 1 d R U . . .
H58B H 1.082347 0.723899 0.585739 0.057 Uiso 1 1 d R U . . .
H58C H 1.164207 0.776609 0.609329 0.057 Uiso 1 1 d R U . . .
C59 C 1.07239(14) 0.66708(12) 0.66755(10) 0.0263(5) Uani 1 1 d . . . . .
C60 C 0.99602(15) 0.63489(12) 0.63704(10) 0.0286(5) Uani 1 1 d . . . . .
C61 C 0.96964(17) 0.56572(13) 0.61627(11) 0.0353(6) Uani 1 1 d . . . . .
H61 H 0.917632 0.543634 0.595690 0.042 Uiso 1 1 calc R U . . .
C62 C 1.01812(18) 0.52893(14) 0.62521(12) 0.0386(6) Uani 1 1 d . . . . .
H62 H 0.999397 0.481807 0.612058 0.046 Uiso 1 1 calc R U . . .
C63 C 1.09395(18) 0.56084(14) 0.65336(12) 0.0404(7) Uani 1 1 d . . . . .
H63 H 1.127402 0.535035 0.658220 0.049 Uiso 1 1 calc R U . . .
C64 C 1.12282(15) 0.63020(14) 0.67491(11) 0.0335(6) Uani 1 1 d . . . . .
C65 C 0.94120(16) 0.67272(15) 0.62433(14) 0.0450(7) Uani 1 1 d . . . . .
H65A H 0.967633 0.721168 0.643168 0.054 Uiso 1 1 calc R U . . .
H65B H 0.900262 0.663301 0.638693 0.054 Uiso 1 1 calc R U . . .
C66 C 0.9071(3) 0.6543(3) 0.5635(2) 0.0941(18) Uani 1 1 d . . . . .
H66A H 0.876556 0.607384 0.545170 0.141 Uiso 1 1 calc R U . . .
H66B H 0.947508 0.661010 0.548698 0.141 Uiso 1 1 calc R U . . .
H66C H 0.875101 0.682559 0.557447 0.141 Uiso 1 1 calc R U . . .
C67 C 1.20675(18) 0.66292(17) 0.70277(17) 0.0556(9) Uani 1 1 d . . . . .
H67A H 1.229001 0.663608 0.674417 0.067 Uiso 1 1 calc R U . . .
H67B H 1.215232 0.709847 0.727128 0.067 Uiso 1 1 calc R U . . .
C68 C 1.2486(3) 0.6313(2) 0.7358(2) 0.0956(18) Uani 1 1 d . . . . .
H68A H 1.240703 0.584654 0.712394 0.143 Uiso 1 1 calc R U . . .
H68B H 1.229910 0.633167 0.765836 0.143 Uiso 1 1 calc R U . . .
H68C H 1.302561 0.655344 0.750744 0.143 Uiso 1 1 calc R U . . .
C69 C 1.01652(16) 0.73461(14) 0.78375(12) 0.0336(6) Uani 1 1 d . . . . .
H69A H 0.995616 0.768187 0.804117 0.040 Uiso 1 1 calc R U . . .
H69B H 0.976363 0.705809 0.748076 0.040 Uiso 1 1 calc R U . . .
C70 C 1.03304(19) 0.69063(15) 0.81574(13) 0.0420(7) Uani 1 1 d . . . . .
H70 H 1.079909 0.717575 0.848245 0.050 Uiso 1 1 calc R U . . .
C71 C 1.0482(2) 0.62836(17) 0.78306(14) 0.0513(8) Uani 1 1 d . . . . .
H71A H 1.003568 0.600815 0.750489 0.077 Uiso 1 1 calc R U . . .
H71B H 1.059774 0.603157 0.805502 0.077 Uiso 1 1 calc R U . . .
H71C H 1.091244 0.640551 0.771911 0.077 Uiso 1 1 calc R U . . .
C72 C 0.9707(3) 0.6722(2) 0.8373(2) 0.0810(15) Uani 1 1 d . . . . .
H72A H 0.963401 0.712994 0.860683 0.121 Uiso 1 1 calc R U . . .
H72B H 0.984816 0.646222 0.858505 0.121 Uiso 1 1 calc R U . . .
H72C H 0.923648 0.645614 0.806435 0.121 Uiso 1 1 calc R U . . .
C73 C 1.20263(17) 0.79708(17) 0.81982(12) 0.0458(7) Uani 1 1 d . . . . .
H73A H 1.204252 0.823931 0.857020 0.055 Uiso 1 1 calc R U . . .
H73B H 1.205132 0.752792 0.819000 0.055 Uiso 1 1 calc R U . . .
C74 C 1.27694(18) 0.82964(18) 0.81482(15) 0.0553(9) Uani 1 1 d . . . . .
H74 H 1.271578 0.810105 0.775329 0.066 Uiso 1 1 calc R U . . .
C75 C 1.2941(2) 0.9044(2) 0.83296(19) 0.0766(13) Uani 1 1 d . . . . .
H75A H 1.254394 0.914431 0.809314 0.115 Uiso 1 1 calc R U . . .
H75B H 1.342799 0.922496 0.830439 0.115 Uiso 1 1 calc R U . . .
H75C H 1.296131 0.924786 0.870888 0.115 Uiso 1 1 calc R U . . .
C76 C 1.3437(2) 0.8122(2) 0.8469(2) 0.0844(15) Uani 1 1 d . . . . .
H76A H 1.349746 0.829978 0.885790 0.127 Uiso 1 1 calc R U . . .
H76B H 1.390067 0.831989 0.842306 0.127 Uiso 1 1 calc R U . . .
H76C H 1.333340 0.763647 0.832857 0.127 Uiso 1 1 calc R U . . .
N3 N 1.07903(13) 0.86020(11) 0.76179(9) 0.0302(5) Uani 1 1 d . . . . .
N4 N 1.09761(12) 0.73949(10) 0.69485(8) 0.0262(4) Uani 1 1 d . . . . .
Al3 Al 0.58147(4) 0.21931(4) 0.90063(3) 0.02811(17) Uani 1 1 d . . . . .
C77 C 0.65558(16) 0.11335(14) 0.89068(12) 0.0350(6) Uani 1 1 d D U . . .
C78 C 0.6335(3) 0.0725(3) 0.83490(17) 0.0509(12) Uani 0.752(8) 1 d D U P D 1
C79 C 0.6869(3) 0.0467(3) 0.8157(2) 0.0576(17) Uani 0.752(8) 1 d D U P D 1
H79 H 0.672315 0.017889 0.778171 0.069 Uiso 0.752(8) 1 calc R U P D 1
C80 C 0.7599(3) 0.0619(4) 0.8494(3) 0.0476(14) Uani 0.752(8) 1 d D U P D 1
H80 H 0.795093 0.043517 0.835414 0.057 Uiso 0.752(8) 1 calc R U P D 1
C81 C 0.7815(3) 0.1040(5) 0.9035(3) 0.0458(13) Uani 0.752(8) 1 d D U P D 1
H81 H 0.832147 0.114835 0.926640 0.055 Uiso 0.752(8) 1 calc R U P D 1
C82 C 0.7308(3) 0.1313(4) 0.92541(18) 0.0360(12) Uani 0.752(8) 1 d D U P D 1
C83 C 0.5544(3) 0.0543(4) 0.7948(2) 0.073(2) Uani 0.752(8) 1 d D U P D 1
H83A H 0.521397 0.070372 0.815168 0.088 Uiso 0.752(8) 1 calc R U P D 1
H83B H 0.534007 0.005130 0.775518 0.088 Uiso 0.752(8) 1 calc R U P D 1
C84 C 0.5537(4) 0.0864(4) 0.7507(2) 0.111(3) Uani 0.752(8) 1 d D U P D 1
H84A H 0.501497 0.077178 0.727559 0.166 Uiso 0.752(8) 1 calc R U P D 1
H84B H 0.581902 0.066899 0.727808 0.166 Uiso 0.752(8) 1 calc R U P D 1
H84C H 0.577263 0.134778 0.769762 0.166 Uiso 0.752(8) 1 calc R U P D 1
C85 C 0.7554(3) 0.1781(3) 0.98438(19) 0.0483(15) Uani 0.752(8) 1 d D U P D 1
H85A H 0.744963 0.151584 1.005387 0.058 Uiso 0.752(8) 1 calc R U P D 1
H85B H 0.723753 0.208739 0.987508 0.058 Uiso 0.752(8) 1 calc R U P D 1
C86 C 0.8378(5) 0.2201(5) 1.0114(3) 0.0536(18) Uani 0.752(8) 1 d D U P D 1
H86A H 0.848295 0.249565 0.993067 0.080 Uiso 0.752(8) 1 calc R U P D 1
H86B H 0.870199 0.190738 1.008437 0.080 Uiso 0.752(8) 1 calc R U P D 1
H86C H 0.847852 0.247045 1.050053 0.080 Uiso 0.752(8) 1 calc R U P D 1
C87 C 0.57443(16) 0.12080(13) 0.94455(12) 0.0363(6) Uani 1 1 d D U . . .
C88 C 0.5810(7) 0.0558(2) 0.9482(3) 0.0428(17) Uani 0.634(12) 1 d D U P E 1
C89 C 0.5451(8) -0.0041(3) 0.9004(3) 0.0527(19) Uani 0.634(12) 1 d D U P E 1
H89 H 0.519110 -0.002920 0.866643 0.063 Uiso 0.634(12) 1 calc R U P E 1
C90 C 0.5484(6) -0.0646(3) 0.9033(4) 0.0537(19) Uani 0.634(12) 1 d D U P E 1
H90 H 0.525025 -0.104818 0.871276 0.064 Uiso 0.634(12) 1 calc R U P E 1
C91 C 0.5850(5) -0.0670(3) 0.9520(4) 0.0510(16) Uani 0.634(12) 1 d D U P E 1
H91 H 0.586635 -0.108585 0.953601 0.061 Uiso 0.634(12) 1 calc R U P E 1
C92 C 0.6189(6) -0.0094(3) 0.9980(3) 0.0607(17) Uani 0.634(12) 1 d D U P E 1
H92 H 0.643969 -0.011029 1.031726 0.073 Uiso 0.634(12) 1 calc R U P E 1
C93 C 0.6170(5) 0.0522(3) 0.9957(3) 0.0540(17) Uani 0.634(12) 1 d D U P E 1
H93 H 0.641307 0.092048 1.027945 0.065 Uiso 0.634(12) 1 calc R U P E 1
C94 C 0.54188(17) 0.15742(14) 0.97905(13) 0.0393(7) Uani 1 1 d . . . . .
H94 H 0.510620 0.133224 0.991908 0.047 Uiso 1 1 calc R U . . .
C95 C 0.54999(15) 0.22619(13) 0.99706(11) 0.0319(6) Uani 1 1 d . . . . .
C96 C 0.53200(18) 0.25891(15) 1.04763(13) 0.0421(7) Uani 1 1 d . . . . .
H96A H 0.495169 0.225787 1.051448 0.063 Uiso 1 1 calc R U . . .
H96B H 0.510906 0.294909 1.044604 0.063 Uiso 1 1 calc R U . . .
H96C H 0.578230 0.277332 1.079780 0.063 Uiso 1 1 calc R U . . .
C97 C 0.59963(14) 0.33476(12) 0.99942(10) 0.0255(5) Uani 1 1 d . . . . .
C98 C 0.55156(15) 0.37108(14) 0.98490(11) 0.0326(6) Uani 1 1 d . . . . .
C99 C 0.58025(17) 0.44037(15) 1.00639(13) 0.0404(7) Uani 1 1 d . . . . .
H99 H 0.548652 0.465721 0.996629 0.048 Uiso 1 1 calc R U . . .
C100 C 0.65385(18) 0.47284(14) 1.04166(12) 0.0395(6) Uani 1 1 d . . . . .
H100 H 0.672946 0.519958 1.055066 0.047 Uiso 1 1 calc R U . . .
C101 C 0.69956(17) 0.43646(14) 1.05734(12) 0.0379(6) Uani 1 1 d . . . . .
H101 H 0.749683 0.459019 1.082307 0.045 Uiso 1 1 calc R U . . .
C102 C 0.67311(15) 0.36725(13) 1.03703(11) 0.0320(6) Uani 1 1 d . . . . .
C103 C 0.46944(17) 0.33684(17) 0.94914(15) 0.0519(9) Uani 1 1 d . . . . .
H10A H 0.439626 0.333994 0.972987 0.062 Uiso 1 1 calc R U . . .
H10B H 0.464565 0.290660 0.925161 0.062 Uiso 1 1 calc R U . . .
C104 C 0.4350(2) 0.3705(2) 0.91331(17) 0.0675(11) Uani 1 1 d . . . . .
H10C H 0.383783 0.342449 0.889044 0.101 Uiso 1 1 calc R U . . .
H10D H 0.465981 0.376674 0.891319 0.101 Uiso 1 1 calc R U . . .
H10E H 0.432992 0.414024 0.936545 0.101 Uiso 1 1 calc R U . . .
C105 C 0.72458(18) 0.33085(16) 1.05804(15) 0.0518(9) Uani 1 1 d . . . . .
H10F H 0.767050 0.334205 1.044143 0.062 Uiso 1 1 calc R U . . .
H10G H 0.696233 0.283035 1.043227 0.062 Uiso 1 1 calc R U . . .
C106 C 0.7562(3) 0.3575(3) 1.12008(18) 0.0875(16) Uani 1 1 d . . . . .
H10H H 0.783768 0.328497 1.130863 0.131 Uiso 1 1 calc R U . . .
H10I H 0.714759 0.358588 1.134485 0.131 Uiso 1 1 calc R U . . .
H10J H 0.790605 0.402775 1.134867 0.131 Uiso 1 1 calc R U . . .
C107 C 0.48412(18) 0.20014(19) 0.84227(12) 0.0490(8) Uani 1 1 d . . . . .
H10K H 0.482249 0.243355 0.840254 0.059 Uiso 1 1 calc R U . . .
H10L H 0.488711 0.172205 0.807526 0.059 Uiso 1 1 calc R U . . .
C108 C 0.40545(18) 0.16705(19) 0.84094(15) 0.0558(9) Uani 1 1 d . . . . .
H108 H 0.403348 0.188384 0.878412 0.067 Uiso 1 1 calc R U . . .
C109 C 0.3440(3) 0.1808(3) 0.8013(2) 0.114(2) Uani 1 1 d . . . . .
H10M H 0.351647 0.228989 0.813975 0.171 Uiso 1 1 calc R U . . .
H10N H 0.294213 0.158852 0.800089 0.171 Uiso 1 1 calc R U . . .
H10O H 0.347241 0.163297 0.764633 0.171 Uiso 1 1 calc R U . . .
C110 C 0.3902(2) 0.0936(2) 0.8265(2) 0.0757(13) Uani 1 1 d . . . . .
H11A H 0.397804 0.072120 0.791825 0.114 Uiso 1 1 calc R U . . .
H11B H 0.338095 0.074459 0.822867 0.114 Uiso 1 1 calc R U . . .
H11C H 0.424893 0.086373 0.855435 0.114 Uiso 1 1 calc R U . . .
C111 C 0.67073(18) 0.27092(15) 0.89439(14) 0.0427(7) Uani 1 1 d D U . . .
H11D H 0.710038 0.294682 0.931177 0.051 Uiso 0.508(6) 1 calc R U P F 1
H11E H 0.690960 0.239499 0.871105 0.051 Uiso 0.508(6) 1 calc R U P F 1
H11F H 0.704596 0.301602 0.931947 0.051 Uiso 0.492(6) 1 calc R U P F 2
H11G H 0.697513 0.239163 0.879475 0.051 Uiso 0.492(6) 1 calc R U P F 2
C112 C 0.6557(5) 0.3223(4) 0.8702(3) 0.068(2) Uani 0.508(6) 1 d D U P F 1
H112 H 0.611932 0.336525 0.878042 0.082 Uiso 0.508(6) 1 calc R U P F 1
C113 C 0.7219(6) 0.3827(4) 0.8913(4) 0.108(4) Uani 0.508(6) 1 d D U P F 1
H11H H 0.729442 0.410685 0.929255 0.162 Uiso 0.508(6) 1 calc R U P F 1
H11I H 0.712515 0.408150 0.868776 0.162 Uiso 0.508(6) 1 calc R U P F 1
H11J H 0.767190 0.368900 0.889672 0.162 Uiso 0.508(6) 1 calc R U P F 1
C114 C 0.6349(5) 0.2858(3) 0.8084(2) 0.068(2) Uani 0.508(6) 1 d D U P F 1
H11K H 0.663214 0.253354 0.800880 0.102 Uiso 0.508(6) 1 calc R U P F 1
H11L H 0.647405 0.318075 0.792901 0.102 Uiso 0.508(6) 1 calc R U P F 1
H11M H 0.580683 0.262466 0.791774 0.102 Uiso 0.508(6) 1 calc R U P F 1
N5 N 0.60253(12) 0.14278(11) 0.91180(9) 0.0316(5) Uani 1 1 d . . . . .
N6 N 0.57551(11) 0.26241(10) 0.97229(9) 0.0267(4) Uani 1 1 d . . . . .
Al4 Al 0.92996(4) 0.27846(4) 0.75061(3) 0.02712(17) Uani 1 1 d . . . . .
C115 C 1.07312(16) 0.38728(13) 0.80631(10) 0.0336(6) Uani 1 1 d . . . . .
C116 C 1.07274(19) 0.42126(15) 0.77165(12) 0.0437(7) Uani 1 1 d . . . . .
C117 C 1.1419(2) 0.44677(17) 0.76663(15) 0.0566(10) Uani 1 1 d . . . . .
H117 H 1.143112 0.470679 0.744092 0.068 Uiso 1 1 calc R U . . .
C118 C 1.2075(2) 0.43790(19) 0.79358(14) 0.0597(11) Uani 1 1 d . . . . .
H118 H 1.253448 0.455254 0.789391 0.072 Uiso 1 1 calc R U . . .
C119 C 1.20650(18) 0.40390(19) 0.82654(13) 0.0528(9) Uani 1 1 d . . . . .
H119 H 1.252062 0.397818 0.844981 0.063 Uiso 1 1 calc R U . . .
C120 C 1.13961(16) 0.37798(16) 0.83354(11) 0.0404(7) Uani 1 1 d . . . . .
C121 C 1.0029(2) 0.43183(17) 0.74040(14) 0.0523(8) Uani 1 1 d . . . . .
H12A H 1.011096 0.480286 0.750669 0.063 Uiso 1 1 calc R U . . .
H12B H 0.960612 0.415390 0.751324 0.063 Uiso 1 1 calc R U . . .
C122 C 0.9804(3) 0.3971(2) 0.67871(16) 0.0685(11) Uani 1 1 d . . . . .
H12C H 0.934898 0.406410 0.661005 0.103 Uiso 1 1 calc R U . . .
H12D H 0.970390 0.348865 0.667953 0.103 Uiso 1 1 calc R U . . .
H12E H 1.021568 0.413578 0.667366 0.103 Uiso 1 1 calc R U . . .
C123 C 1.14157(18) 0.3410(2) 0.87058(14) 0.0534(9) Uani 1 1 d . . . . .
H12F H 1.089184 0.316164 0.863423 0.064 Uiso 1 1 calc R U . . .
H12G H 1.162022 0.374174 0.909028 0.064 Uiso 1 1 calc R U . . .
C124 C 1.1881(2) 0.2924(2) 0.86405(19) 0.0696(11) Uani 1 1 d . . . . .
H12H H 1.169772 0.260228 0.825824 0.104 Uiso 1 1 calc R U . . .
H12I H 1.183488 0.268553 0.887558 0.104 Uiso 1 1 calc R U . . .
H12J H 1.241203 0.316922 0.874553 0.104 Uiso 1 1 calc R U . . .
C125 C 0.98948(14) 0.38070(13) 0.85781(10) 0.0289(5) Uani 1 1 d . . . . .
C126 C 1.03435(15) 0.44936(13) 0.90040(11) 0.0331(6) Uani 1 1 d . . . . .
C127 C 1.04094(17) 0.50465(14) 0.88707(13) 0.0400(7) Uani 1 1 d . . . . .
H127 H 1.018551 0.498780 0.850268 0.048 Uiso 1 1 calc R U . . .
C128 C 1.08023(19) 0.56848(15) 0.92749(14) 0.0480(8) Uani 1 1 d . . . . .
H128 H 1.083946 0.605895 0.918124 0.058 Uiso 1 1 calc R U . . .
C129 C 1.1135(2) 0.57761(16) 0.98056(14) 0.0536(9) Uani 1 1 d . . . . .
H129 H 1.140875 0.621119 1.007836 0.064 Uiso 1 1 calc R U . . .
C130 C 1.1070(2) 0.52357(18) 0.99423(13) 0.0580(10) Uani 1 1 d . . . . .
H130 H 1.130106 0.529848 1.031059 0.070 Uiso 1 1 calc R U . . .
C131 C 1.0668(2) 0.45949(16) 0.95433(12) 0.0466(8) Uani 1 1 d . . . . .
H131 H 1.061728 0.422598 0.964348 0.056 Uiso 1 1 calc R U . . .
C132 C 0.93584(14) 0.34376(13) 0.87090(10) 0.0289(5) Uani 1 1 d . . . . .
H132 H 0.921390 0.368100 0.900177 0.035 Uiso 1 1 calc R U . . .
C133 C 0.90090(13) 0.27401(12) 0.84510(10) 0.0262(5) Uani 1 1 d . . . . .
C134 C 0.86565(16) 0.24250(14) 0.87640(12) 0.0346(6) Uani 1 1 d . . . . .
H13A H 0.902179 0.226377 0.896714 0.052 Uiso 1 1 calc R U . . .
H13B H 0.821086 0.204954 0.850867 0.052 Uiso 1 1 calc R U . . .
H13C H 0.850651 0.275562 0.902070 0.052 Uiso 1 1 calc R U . . .
C135 C 0.87824(13) 0.16456(12) 0.77663(10) 0.0255(5) Uani 1 1 d . . . . .
C136 C 0.80340(15) 0.12681(14) 0.74307(12) 0.0363(6) Uani 1 1 d D U . . .
C141 C 0.7401(4) 0.1590(4) 0.7361(3) 0.051(2) Uani 0.773(19) 1 d D U P G 1
H14A H 0.761838 0.207248 0.746487 0.061 Uiso 0.773(19) 1 calc R U P G 1
H14B H 0.712261 0.154149 0.760695 0.061 Uiso 0.773(19) 1 calc R U P G 1
C142 C 0.6840(4) 0.1261(4) 0.6755(4) 0.081(3) Uani 0.773(19) 1 d D U P G 1
H14C H 0.710974 0.132648 0.651254 0.121 Uiso 0.773(19) 1 calc R U P G 1
H14D H 0.643062 0.146732 0.672343 0.121 Uiso 0.773(19) 1 calc R U P G 1
H14E H 0.662911 0.078187 0.664971 0.121 Uiso 0.773(19) 1 calc R U P G 1
C137 C 0.78659(17) 0.05724(14) 0.71994(13) 0.0418(7) Uani 1 1 d . . . . .
H137 H 0.736492 0.030993 0.696784 0.050 Uiso 1 1 calc R U . . .
C138 C 0.84087(18) 0.02601(14) 0.72993(12) 0.0393(7) Uani 1 1 d . . . . .
H138 H 0.828499 -0.021221 0.713112 0.047 Uiso 1 1 calc R U . . .
C139 C 0.91331(17) 0.06354(14) 0.76447(12) 0.0386(6) Uani 1 1 d . . . . .
H139 H 0.950393 0.041785 0.772082 0.046 Uiso 1 1 calc R U . . .
C140 C 0.93297(15) 0.13307(13) 0.78843(11) 0.0321(6) Uani 1 1 d . . . . .
C143 C 1.01228(17) 0.17162(16) 0.82740(14) 0.0491(8) Uani 1 1 d . . . . .
H14F H 1.017068 0.219887 0.841008 0.059 Uiso 1 1 calc R U . . .
H14G H 1.047810 0.163497 0.807361 0.059 Uiso 1 1 calc R U . . .
C144 C 1.0342(3) 0.1530(3) 0.87559(16) 0.0819(14) Uani 1 1 d . . . . .
H14H H 1.035153 0.106525 0.862745 0.123 Uiso 1 1 calc R U . . .
H14I H 0.997299 0.158046 0.894224 0.123 Uiso 1 1 calc R U . . .
H14J H 1.084304 0.182244 0.901094 0.123 Uiso 1 1 calc R U . . .
C145 C 0.83981(18) 0.29296(15) 0.70751(12) 0.0439(7) Uani 1 1 d . . . . .
H14K H 0.858004 0.320076 0.688925 0.053 Uiso 1 1 calc R U . . .
H14L H 0.808625 0.248717 0.678395 0.053 Uiso 1 1 calc R U . . .
C146 C 0.7853(2) 0.32521(17) 0.73210(16) 0.0555(9) Uani 1 1 d . . . . .
H146 H 0.777175 0.306445 0.758965 0.067 Uiso 1 1 calc R U . . .
C147 C 0.7080(2) 0.3072(2) 0.6886(2) 0.0829(15) Uani 1 1 d . . . . .
H14M H 0.713887 0.323913 0.660948 0.124 Uiso 1 1 calc R U . . .
H14N H 0.674678 0.327550 0.705851 0.124 Uiso 1 1 calc R U . . .
H14O H 0.685917 0.258615 0.671119 0.124 Uiso 1 1 calc R U . . .
C148 C 0.8181(2) 0.40108(19) 0.76351(18) 0.0698(12) Uani 1 1 d . . . . .
H14P H 0.864948 0.411548 0.793535 0.105 Uiso 1 1 calc R U . . .
H14Q H 0.781634 0.419085 0.778390 0.105 Uiso 1 1 calc R U . . .
H14R H 0.828641 0.421108 0.738691 0.105 Uiso 1 1 calc R U . . .
C149 C 0.98455(17) 0.22910(14) 0.70732(11) 0.0387(6) Uani 1 1 d D U . . .
H14S H 1.029948 0.261587 0.710607 0.046 Uiso 0.743(6) 1 calc R U P H 1
H14T H 1.001938 0.198850 0.723663 0.046 Uiso 0.743(6) 1 calc R U P H 1
H14U H 1.018012 0.261673 0.700021 0.046 Uiso 0.257(6) 1 calc R U P H 2
H14V H 1.017616 0.213214 0.730985 0.046 Uiso 0.257(6) 1 calc R U P H 2
C150 C 0.9383(4) 0.1871(2) 0.64538(17) 0.0468(13) Uani 0.743(6) 1 d D U P H 1
H150 H 0.911883 0.214981 0.630274 0.056 Uiso 0.743(6) 1 calc R U P H 1
C151 C 0.8798(3) 0.1247(2) 0.63668(16) 0.0503(12) Uani 0.743(6) 1 d D U P H 1
H15A H 0.905314 0.096329 0.650378 0.075 Uiso 0.743(6) 1 calc R U P H 1
H15B H 0.850657 0.099953 0.597562 0.075 Uiso 0.743(6) 1 calc R U P H 1
H15C H 0.845697 0.137591 0.656500 0.075 Uiso 0.743(6) 1 calc R U P H 1
C152 C 0.9901(3) 0.1657(3) 0.6145(2) 0.082(2) Uani 0.743(6) 1 d D U P H 1
H15D H 1.020497 0.204644 0.612585 0.123 Uiso 0.743(6) 1 calc R U P H 1
H15E H 0.959845 0.132668 0.577344 0.123 Uiso 0.743(6) 1 calc R U P H 1
H15F H 1.023412 0.146038 0.633399 0.123 Uiso 0.743(6) 1 calc R U P H 1
N7 N 1.00207(12) 0.35734(10) 0.81038(8) 0.0280(4) Uani 1 1 d . . . . .
N8 N 0.90090(11) 0.23679(10) 0.79634(8) 0.0250(4) Uani 1 1 d . . . . .
Al5 Al 0.24405(4) 0.21733(4) 0.55966(3) 0.02597(16) Uani 1 1 d . . . . .
C153 C 0.31438(15) 0.10910(12) 0.54576(12) 0.0303(5) Uani 1 1 d . . . . .
C154 C 0.29543(17) 0.07717(14) 0.48826(12) 0.0376(6) Uani 1 1 d . . . . .
C155 C 0.3486(2) 0.05287(16) 0.46847(15) 0.0468(8) Uani 1 1 d . . . . .
H155 H 0.336297 0.030866 0.430074 0.056 Uiso 1 1 calc R U . . .
C156 C 0.4190(2) 0.05967(17) 0.50294(15) 0.0477(8) Uani 1 1 d . . . . .
H156 H 0.454323 0.042483 0.488373 0.057 Uiso 1 1 calc R U . . .
C157 C 0.43689(18) 0.09167(17) 0.55854(15) 0.0449(8) Uani 1 1 d . . . . .
H157 H 0.485431 0.096896 0.582125 0.054 Uiso 1 1 calc R U . . .
C158 C 0.38599(16) 0.11669(14) 0.58137(12) 0.0352(6) Uani 1 1 d . . . . .
C159 C 0.21945(18) 0.06768(16) 0.44832(13) 0.0464(7) Uani 1 1 d . . . . .
H15G H 0.187076 0.084122 0.469177 0.056 Uiso 1 1 calc R U . . .
H15H H 0.195086 0.019392 0.425745 0.056 Uiso 1 1 calc R U . . .
C160 C 0.2237(2) 0.1036(2) 0.41046(14) 0.0570(9) Uani 1 1 d . . . . .
H16A H 0.172837 0.094585 0.385347 0.085 Uiso 1 1 calc R U . . .
H16B H 0.255354 0.087429 0.389414 0.085 Uiso 1 1 calc R U . . .
H16C H 0.245597 0.151688 0.432334 0.085 Uiso 1 1 calc R U . . .
C161 C 0.40923(19) 0.1516(2) 0.64276(14) 0.0511(8) Uani 1 1 d . . . . .
H16D H 0.404877 0.117465 0.658085 0.061 Uiso 1 1 calc R U . . .
H16E H 0.373573 0.176998 0.651399 0.061 Uiso 1 1 calc R U . . .
C162 C 0.4886(2) 0.1989(3) 0.6707(2) 0.0860(15) Uani 1 1 d . . . . .
H16F H 0.493816 0.232711 0.655653 0.129 Uiso 1 1 calc R U . . .
H16G H 0.524747 0.173775 0.664457 0.129 Uiso 1 1 calc R U . . .
H16H H 0.498724 0.220657 0.710061 0.129 Uiso 1 1 calc R U . . .
C163 C 0.23131(15) 0.11571(13) 0.59838(12) 0.0337(6) Uani 1 1 d . . . . .
C164 C 0.22773(18) 0.04666(14) 0.59472(14) 0.0404(7) Uani 1 1 d . . . . .
C165 C 0.19997(17) -0.00775(14) 0.54416(14) 0.0403(7) Uani 1 1 d . . . . .
H165 H 0.184563 -0.001063 0.511366 0.048 Uiso 1 1 calc R U . . .
C166 C 0.1949(2) -0.07174(16) 0.54179(16) 0.0513(8) Uani 1 1 d . . . . .
H166 H 0.175600 -0.108765 0.507341 0.062 Uiso 1 1 calc R U . . .
C167 C 0.2174(2) -0.08165(16) 0.58881(17) 0.0578(10) Uani 1 1 d . . . . .
H167 H 0.214876 -0.125426 0.586791 0.069 Uiso 1 1 calc R U . . .
C168 C 0.2436(2) -0.02894(18) 0.63881(17) 0.0610(10) Uani 1 1 d . . . . .
H168 H 0.258063 -0.036258 0.671369 0.073 Uiso 1 1 calc R U . . .
C169 C 0.2490(2) 0.03564(16) 0.64173(15) 0.0503(8) Uani 1 1 d . . . . .
H169 H 0.267427 0.072227 0.676410 0.060 Uiso 1 1 calc R U . . .
C170 C 0.20198(16) 0.15282(14) 0.63502(13) 0.0371(6) Uani 1 1 d . . . . .
H170 H 0.169509 0.128515 0.647072 0.045 Uiso 1 1 calc R U . . .
C171 C 0.21505(15) 0.22280(13) 0.65643(12) 0.0319(6) Uani 1 1 d . . . . .
C172 C 0.20079(18) 0.25518(14) 0.70895(13) 0.0411(7) Uani 1 1 d . . . . .
H17A H 0.164720 0.222102 0.713383 0.062 Uiso 1 1 calc R U . . .
H17B H 0.180075 0.291919 0.707637 0.062 Uiso 1 1 calc R U . . .
H17C H 0.248331 0.272533 0.739909 0.062 Uiso 1 1 calc R U . . .
C173 C 0.26791(14) 0.33174(12) 0.66076(10) 0.0263(5) Uani 1 1 d . . . . .
C174 C 0.21896(14) 0.36920(13) 0.65087(11) 0.0293(5) Uani 1 1 d . . . . .
C175 C 0.24863(17) 0.43837(14) 0.67373(12) 0.0373(6) Uani 1 1 d . . . . .
H175 H 0.216324 0.464670 0.667498 0.045 Uiso 1 1 calc R U . . .
C176 C 0.32377(17) 0.46961(14) 0.70521(12) 0.0386(6) Uani 1 1 d . . . . .
H176 H 0.343099 0.516787 0.719290 0.046 Uiso 1 1 calc R U . . .
C177 C 0.37082(16) 0.43224(14) 0.71621(11) 0.0360(6) Uani 1 1 d . . . . .
H177 H 0.422229 0.453933 0.738775 0.043 Uiso 1 1 calc R U . . .
C178 C 0.34354(15) 0.36308(13) 0.69453(11) 0.0312(5) Uani 1 1 d . . . . .
C179 C 0.13542(15) 0.33692(15) 0.61891(13) 0.0387(6) Uani 1 1 d . . . . .
H17D H 0.108339 0.338795 0.645056 0.046 Uiso 1 1 calc R U . . .
H17E H 0.127069 0.289310 0.596386 0.046 Uiso 1 1 calc R U . . .
C180 C 0.1012(2) 0.3691(2) 0.58149(16) 0.0576(9) Uani 1 1 d . . . . .
H18A H 0.129394 0.369788 0.556731 0.086 Uiso 1 1 calc R U . . .
H18B H 0.104014 0.414816 0.603713 0.086 Uiso 1 1 calc R U . . .
H18C H 0.048367 0.343213 0.560051 0.086 Uiso 1 1 calc R U . . .
C181 C 0.39665(17) 0.32465(15) 0.70953(14) 0.0455(8) Uani 1 1 d . . . . .
H18D H 0.438998 0.332857 0.696191 0.055 Uiso 1 1 calc R U . . .
H18E H 0.369496 0.276336 0.690941 0.055 Uiso 1 1 calc R U . . .
C182 C 0.4281(3) 0.3440(3) 0.77075(18) 0.0779(14) Uani 1 1 d . . . . .
H18F H 0.459121 0.315549 0.778164 0.117 Uiso 1 1 calc R U . . .
H18G H 0.386321 0.338112 0.784525 0.117 Uiso 1 1 calc R U . . .
H18H H 0.459010 0.390759 0.789077 0.117 Uiso 1 1 calc R U . . .
C183 C 0.14479(15) 0.20369(16) 0.50572(11) 0.0363(6) Uani 1 1 d . . . . .
H18I H 0.142729 0.248435 0.507553 0.044 Uiso 1 1 calc R U . . .
H18J H 0.146520 0.178716 0.469144 0.044 Uiso 1 1 calc R U . . .
C184 C 0.06804(16) 0.16878(17) 0.50652(14) 0.0467(8) Uani 1 1 d . . . . .
H184 H 0.069997 0.185476 0.545354 0.056 Uiso 1 1 calc R U . . .
C185 C 0.00374(19) 0.1868(2) 0.47375(18) 0.0682(12) Uani 1 1 d . . . . .
H18K H 0.011389 0.234949 0.490777 0.102 Uiso 1 1 calc R U . . .
H18L H -0.044534 0.162741 0.473393 0.102 Uiso 1 1 calc R U . . .
H18M H 0.003299 0.174268 0.436150 0.102 Uiso 1 1 calc R U . . .
C186 C 0.05150(19) 0.09362(18) 0.48500(17) 0.0606(10) Uani 1 1 d . . . . .
H18N H 0.055958 0.076626 0.448704 0.091 Uiso 1 1 calc R U . . .
H18O H 0.000185 0.073484 0.482409 0.091 Uiso 1 1 calc R U . . .
H18P H 0.087672 0.082158 0.509984 0.091 Uiso 1 1 calc R U . . .
C187 C 0.33316(14) 0.26903(13) 0.55323(11) 0.0301(5) Uani 1 1 d D U . . .
H18Q H 0.374628 0.287360 0.588948 0.036 Uiso 0.795(5) 1 calc R U P I 1
H18R H 0.349096 0.237842 0.526235 0.036 Uiso 0.795(5) 1 calc R U P I 1
H18S H 0.374052 0.280317 0.588013 0.036 Uiso 0.205(5) 1 calc R U P I 2
H18T H 0.344791 0.235599 0.524792 0.036 Uiso 0.205(5) 1 calc R U P I 2
C188 C 0.3244(2) 0.3267(2) 0.5364(2) 0.0423(10) Uani 0.795(5) 1 d D U P I 1
H188 H 0.291307 0.348326 0.554477 0.051 Uiso 0.795(5) 1 calc R U P I 1
C189 C 0.2912(3) 0.3087(3) 0.47901(18) 0.0594(13) Uani 0.795(5) 1 d D U P I 1
H18U H 0.324553 0.290844 0.460372 0.089 Uiso 0.795(5) 1 calc R U P I 1
H18V H 0.284004 0.348222 0.472714 0.089 Uiso 0.795(5) 1 calc R U P I 1
H18W H 0.242267 0.274734 0.464593 0.089 Uiso 0.795(5) 1 calc R U P I 1
C190 C 0.4060(3) 0.3815(3) 0.5601(2) 0.0700(16) Uani 0.795(5) 1 d D U P I 1
H19H H 0.425658 0.398139 0.600063 0.105 Uiso 0.795(5) 1 calc R U P I 1
H19I H 0.401001 0.418685 0.549517 0.105 Uiso 0.795(5) 1 calc R U P I 1
H19J H 0.440945 0.360897 0.545061 0.105 Uiso 0.795(5) 1 calc R U P I 1
N9 N 0.26245(12) 0.13891(10) 0.56778(9) 0.0294(5) Uani 1 1 d . . . . .
N10 N 0.24181(11) 0.25939(10) 0.63276(9) 0.0268(4) Uani 1 1 d . . . . .
Al6 Al 0.60178(5) 0.28708(4) 0.42599(3) 0.03128(18) Uani 1 1 d . . . . .
C191 C 0.74845(18) 0.39109(14) 0.48517(13) 0.0411(7) Uani 1 1 d . . . . .
C192 C 0.7526(2) 0.43141(19) 0.45624(18) 0.0629(10) Uani 1 1 d D U . . .
C197 C 0.6859(4) 0.4524(4) 0.4331(3) 0.0753(19) Uani 0.782(8) 1 d D U P J 1
H19A H 0.699493 0.501721 0.448460 0.090 Uiso 0.782(8) 1 calc R U P J 1
H19B H 0.643627 0.435791 0.443970 0.090 Uiso 0.782(8) 1 calc R U P J 1
C198 C 0.6600(4) 0.4247(4) 0.3694(3) 0.107(3) Uani 0.782(8) 1 d D U P J 1
H19C H 0.614889 0.436975 0.355394 0.161 Uiso 0.782(8) 1 calc R U P J 1
H19D H 0.648389 0.375972 0.354258 0.161 Uiso 0.782(8) 1 calc R U P J 1
H19E H 0.700522 0.443652 0.358683 0.161 Uiso 0.782(8) 1 calc R U P J 1
C193 C 0.8235(3) 0.4549(2) 0.45199(18) 0.0700(12) Uani 1 1 d . . . . .
H193 H 0.827980 0.483040 0.433015 0.084 Uiso 1 1 calc R U . . .
C194 C 0.8851(2) 0.43867(19) 0.47407(16) 0.0625(11) Uani 1 1 d . . . . .
H194 H 0.931889 0.455120 0.470512 0.075 Uiso 1 1 calc R U . . .
C195 C 0.87949(19) 0.39887(19) 0.50118(14) 0.0565(10) Uani 1 1 d . . . . .
H195 H 0.922696 0.387254 0.516371 0.068 Uiso 1 1 calc R U . . .
C196 C 0.81145(17) 0.37423(17) 0.50750(12) 0.0462(8) Uani 1 1 d . . . . .
C199 C 0.8070(2) 0.3301(2) 0.53790(17) 0.0664(11) Uani 1 1 d . . . . .
H19F H 0.754379 0.301009 0.523510 0.080 Uiso 1 1 calc R U . . .
H19G H 0.818217 0.358676 0.576822 0.080 Uiso 1 1 calc R U . . .
C200 C 0.8590(2) 0.2859(2) 0.53523(18) 0.0696(11) Uani 1 1 d . . . . .
H20D H 0.849997 0.258181 0.496914 0.104 Uiso 1 1 calc R U . . .
H20E H 0.848830 0.257106 0.554185 0.104 Uiso 1 1 calc R U . . .
H20F H 0.911635 0.313860 0.552882 0.104 Uiso 1 1 calc R U . . .
C201 C 0.66501(17) 0.38262(13) 0.53619(13) 0.0376(6) Uani 1 1 d D U . . .
C202 C 0.7110(17) 0.4525(4) 0.5750(5) 0.048(3) Uani 0.267(14) 1 d D U P K 1
C203 C 0.7088(14) 0.5061(4) 0.5600(6) 0.051(3) Uani 0.267(14) 1 d D U P K 1
H203 H 0.682003 0.498148 0.523345 0.061 Uiso 0.267(14) 1 calc R U P K 1
C204 C 0.7455(11) 0.5710(4) 0.5985(8) 0.053(3) Uani 0.267(14) 1 d D U P K 1
H204 H 0.748570 0.607147 0.587506 0.064 Uiso 0.267(14) 1 calc R U P K 1
C205 C 0.7771(11) 0.5824(6) 0.6520(7) 0.051(3) Uani 0.267(14) 1 d D U P K 1
H205 H 0.800884 0.626893 0.678551 0.062 Uiso 0.267(14) 1 calc R U P K 1
C206 C 0.7750(9) 0.5303(7) 0.6680(5) 0.052(3) Uani 0.267(14) 1 d D U P K 1
H206 H 0.800112 0.538691 0.705128 0.063 Uiso 0.267(14) 1 calc R U P K 1
C207 C 0.7364(9) 0.4654(6) 0.6302(4) 0.051(3) Uani 0.267(14) 1 d D U P K 1
H207 H 0.727515 0.430206 0.641923 0.061 Uiso 0.267(14) 1 calc R U P K 1
C208 C 0.60988(16) 0.34518(13) 0.54769(12) 0.0367(6) Uani 1 1 d . . . . .
H208 H 0.596923 0.368468 0.578151 0.044 Uiso 1 1 calc R U . . .
C209 C 0.57136(15) 0.27613(13) 0.51863(11) 0.0302(5) Uani 1 1 d . . . . .
C210 C 0.53364(17) 0.24202(14) 0.54750(12) 0.0369(6) Uani 1 1 d . . . . .
H21A H 0.569219 0.224904 0.567535 0.055 Uiso 1 1 calc R U . . .
H21B H 0.489523 0.204908 0.520584 0.055 Uiso 1 1 calc R U . . .
H21C H 0.517576 0.273976 0.573217 0.055 Uiso 1 1 calc R U . . .
C211 C 0.54590(14) 0.16927(12) 0.44547(10) 0.0258(5) Uani 1 1 d . . . . .
C212 C 0.47321(15) 0.13398(14) 0.40737(11) 0.0334(6) Uani 1 1 d . . . . .
C213 C 0.45569(17) 0.06483(14) 0.38062(12) 0.0408(7) Uani 1 1 d . . . . .
H213 H 0.406768 0.040187 0.354364 0.049 Uiso 1 1 calc R U . . .
C214 C 0.50750(18) 0.03148(14) 0.39133(12) 0.0399(7) Uani 1 1 d . . . . .
H214 H 0.494822 -0.015435 0.371877 0.048 Uiso 1 1 calc R U . . .
C215 C 0.57779(17) 0.06653(14) 0.43039(12) 0.0378(6) Uani 1 1 d . . . . .
H215 H 0.613072 0.043284 0.438356 0.045 Uiso 1 1 calc R U . . .
C216 C 0.59808(15) 0.13560(13) 0.45848(12) 0.0334(6) Uani 1 1 d . . . . .
C217 C 0.41400(17) 0.16842(16) 0.39756(15) 0.0499(8) Uani 1 1 d . . . . .
H21D H 0.439320 0.216255 0.408836 0.060 Uiso 1 1 calc R U . . .
H21E H 0.383743 0.165414 0.421103 0.060 Uiso 1 1 calc R U . . .
C218 C 0.3603(2) 0.1399(2) 0.33786(18) 0.0716(12) Uani 1 1 d . . . . .
H21F H 0.389729 0.141236 0.313960 0.107 Uiso 1 1 calc R U . . .
H21G H 0.325458 0.166552 0.334394 0.107 Uiso 1 1 calc R U . . .
H21H H 0.331558 0.093584 0.327214 0.107 Uiso 1 1 calc R U . . .
C219 C 0.67453(18) 0.17063(16) 0.50294(16) 0.0533(9) Uani 1 1 d . . . . .
H21I H 0.678556 0.218352 0.521271 0.064 Uiso 1 1 calc R U . . .
H21J H 0.713944 0.168022 0.485961 0.064 Uiso 1 1 calc R U . . .
C220 C 0.6897(3) 0.1419(2) 0.54566(17) 0.0781(14) Uani 1 1 d . . . . .
H22A H 0.689098 0.095380 0.528298 0.117 Uiso 1 1 calc R U . . .
H22B H 0.650623 0.143696 0.562429 0.117 Uiso 1 1 calc R U . . .
H22C H 0.739222 0.167881 0.573886 0.117 Uiso 1 1 calc R U . . .
C221 C 0.5161(2) 0.30919(18) 0.38564(15) 0.0515(8) Uani 1 1 d . . . . .
H22D H 0.537887 0.339203 0.370452 0.062 Uiso 1 1 calc R U . . .
H22E H 0.484411 0.267153 0.353955 0.062 Uiso 1 1 calc R U . . .
C222 C 0.4612(2) 0.34077(19) 0.40996(19) 0.0621(10) Uani 1 1 d . . . . .
H222 H 0.446390 0.316639 0.432006 0.075 Uiso 1 1 calc R U . . .
C223 C 0.3893(3) 0.3319(3) 0.3654(3) 0.117(2) Uani 1 1 d . . . . .
H22F H 0.402122 0.352454 0.341446 0.175 Uiso 1 1 calc R U . . .
H22G H 0.356231 0.353366 0.382220 0.175 Uiso 1 1 calc R U . . .
H22H H 0.363177 0.284248 0.343863 0.175 Uiso 1 1 calc R U . . .
C224 C 0.4974(3) 0.4142(2) 0.4483(3) 0.0906(17) Uani 1 1 d . . . . .
H22I H 0.539583 0.418674 0.479463 0.136 Uiso 1 1 calc R U . . .
H22J H 0.459853 0.432393 0.461614 0.136 Uiso 1 1 calc R U . . .
H22K H 0.515945 0.438870 0.428631 0.136 Uiso 1 1 calc R U . . .
C225 C 0.65366(17) 0.23475(16) 0.38215(12) 0.0413(7) Uani 1 1 d . . . . .
H22L H 0.691130 0.266285 0.376718 0.050 Uiso 1 1 calc R U . . .
H22M H 0.682072 0.214322 0.404121 0.050 Uiso 1 1 calc R U . . .
C226 C 0.6051(2) 0.17915(19) 0.32579(14) 0.0556(9) Uani 1 1 d . . . . .
H226 H 0.556885 0.156829 0.328284 0.067 Uiso 1 1 calc R U . . .
C227 C 0.5868(3) 0.2072(3) 0.28427(18) 0.0872(15) Uani 1 1 d . . . . .
H22N H 0.564854 0.243305 0.297132 0.131 Uiso 1 1 calc R U . . .
H22O H 0.550598 0.172109 0.249830 0.131 Uiso 1 1 calc R U . . .
H22P H 0.633027 0.224715 0.278347 0.131 Uiso 1 1 calc R U . . .
C228 C 0.6454(4) 0.1266(3) 0.3074(2) 0.1018(19) Uani 1 1 d . . . . .
H22Q H 0.693734 0.148110 0.306140 0.153 Uiso 1 1 calc R U . . .
H22R H 0.613824 0.092561 0.270970 0.153 Uiso 1 1 calc R U . . .
H22S H 0.654466 0.105554 0.333393 0.153 Uiso 1 1 calc R U . . .
N11 N 0.67581(13) 0.36193(11) 0.48798(10) 0.0360(5) Uani 1 1 d . . . . .
N12 N 0.57010(12) 0.24170(10) 0.46869(9) 0.0271(4) Uani 1 1 d . . . . .
C242 C 0.7134(6) 0.4483(2) 0.5834(2) 0.0404(11) Uani 0.733(14) 1 d D U P K 2
C243 C 0.7187(5) 0.5079(2) 0.5764(3) 0.0479(13) Uani 0.733(14) 1 d D U P K 2
H243 H 0.692553 0.506602 0.541711 0.058 Uiso 0.733(14) 1 calc R U P K 2
C244 C 0.7612(3) 0.5687(2) 0.6187(3) 0.0454(13) Uani 0.733(14) 1 d D U P K 2
H244 H 0.762127 0.608858 0.613552 0.055 Uiso 0.733(14) 1 calc R U P K 2
C245 C 0.8018(4) 0.5709(2) 0.6681(2) 0.0468(15) Uani 0.733(14) 1 d D U P K 2
H245 H 0.831690 0.612508 0.697246 0.056 Uiso 0.733(14) 1 calc R U P K 2
C246 C 0.7992(5) 0.5128(3) 0.6756(2) 0.0566(16) Uani 0.733(14) 1 d D U P K 2
H246 H 0.827418 0.514397 0.709953 0.068 Uiso 0.733(14) 1 calc R U P K 2
C247 C 0.7554(4) 0.4511(3) 0.63295(17) 0.0502(16) Uani 0.733(14) 1 d D U P K 2
H247 H 0.754656 0.411142 0.638329 0.060 Uiso 0.733(14) 1 calc R U P K 2
C32A C 0.7266(8) 0.8299(5) 1.0160(4) 0.048(3) Uani 0.260(5) 1 d D U P C 2
H32A H 0.775989 0.851727 1.014755 0.058 Uiso 0.260(5) 1 calc R U P C 2
C33A C 0.6845(10) 0.8816(6) 1.0279(5) 0.075(4) Uani 0.260(5) 1 d D U P C 2
H33D H 0.634724 0.860644 1.027353 0.113 Uiso 0.260(5) 1 calc R U P C 2
H33E H 0.678493 0.899949 1.000029 0.113 Uiso 0.260(5) 1 calc R U P C 2
H33F H 0.713228 0.917632 1.064033 0.113 Uiso 0.260(5) 1 calc R U P C 2
C34A C 0.7426(9) 0.8066(7) 1.0622(4) 0.061(4) Uani 0.260(5) 1 d D U P C 2
H34D H 0.758940 0.845080 1.097325 0.091 Uiso 0.260(5) 1 calc R U P C 2
H34E H 0.782611 0.784902 1.061058 0.091 Uiso 0.260(5) 1 calc R U P C 2
H34F H 0.696756 0.774822 1.058104 0.091 Uiso 0.260(5) 1 calc R U P C 2
C78A C 0.6422(6) 0.0818(6) 0.8348(3) 0.053(3) Uani 0.248(8) 1 d D U P D 2
C79A C 0.6995(8) 0.0617(10) 0.8177(5) 0.051(3) Uani 0.248(8) 1 d D U P D 2
H79A H 0.689672 0.038471 0.779749 0.061 Uiso 0.248(8) 1 calc R U P D 2
C80A C 0.7701(8) 0.0746(12) 0.8543(7) 0.048(3) Uani 0.248(8) 1 d D U P D 2
H80A H 0.808781 0.061256 0.841844 0.057 Uiso 0.248(8) 1 calc R U P D 2
C81A C 0.7836(6) 0.1069(14) 0.9090(7) 0.044(3) Uani 0.248(8) 1 d D U P D 2
H81A H 0.832684 0.117375 0.934313 0.053 Uiso 0.248(8) 1 calc R U P D 2
C82A C 0.7269(6) 0.1251(11) 0.9288(4) 0.036(3) Uani 0.248(8) 1 d D U P D 2
C83A C 0.5673(8) 0.0700(8) 0.7915(4) 0.054(3) Uani 0.248(8) 1 d D U P D 2
H83C H 0.575366 0.095829 0.769519 0.064 Uiso 0.248(8) 1 calc R U P D 2
H83D H 0.531572 0.085359 0.809468 0.064 Uiso 0.248(8) 1 calc R U P D 2
C84A C 0.5327(8) -0.0080(7) 0.7526(6) 0.077(5) Uani 0.248(8) 1 d D U P D 2
H84D H 0.479935 -0.017177 0.730502 0.115 Uiso 0.248(8) 1 calc R U P D 2
H84E H 0.535276 -0.033907 0.775003 0.115 Uiso 0.248(8) 1 calc R U P D 2
H84F H 0.561675 -0.020486 0.728379 0.115 Uiso 0.248(8) 1 calc R U P D 2
C85A C 0.7454(8) 0.1628(8) 0.9889(4) 0.039(3) Uani 0.248(8) 1 d D U P D 2
H85C H 0.740360 0.130281 1.005795 0.047 Uiso 0.248(8) 1 calc R U P D 2
H85D H 0.707703 0.187026 0.994268 0.047 Uiso 0.248(8) 1 calc R U P D 2
C86A C 0.8245(11) 0.2130(15) 1.0192(8) 0.056(5) Uani 0.248(8) 1 d D U P D 2
H86D H 0.839282 0.231684 0.994772 0.084 Uiso 0.248(8) 1 calc R U P D 2
H86E H 0.860652 0.190394 1.030880 0.084 Uiso 0.248(8) 1 calc R U P D 2
H86F H 0.824097 0.249053 1.051381 0.084 Uiso 0.248(8) 1 calc R U P D 2
C88A C 0.5695(14) 0.0513(3) 0.9396(4) 0.044(3) Uani 0.366(12) 1 d D U P E 2
C89A C 0.5413(13) -0.0023(4) 0.8877(4) 0.044(2) Uani 0.366(12) 1 d D U P E 2
H89A H 0.525359 0.005398 0.855402 0.053 Uiso 0.366(12) 1 calc R U P E 2
C90A C 0.5371(11) -0.0667(4) 0.8845(5) 0.052(2) Uani 0.366(12) 1 d D U P E 2
H90A H 0.521014 -0.103133 0.849868 0.062 Uiso 0.366(12) 1 calc R U P E 2
C91A C 0.5566(10) -0.0770(4) 0.9317(6) 0.059(3) Uani 0.366(12) 1 d D U P E 2
H91A H 0.552305 -0.121073 0.929508 0.070 Uiso 0.366(12) 1 calc R U P E 2
C92A C 0.5817(9) -0.0253(5) 0.9815(5) 0.062(2) Uani 0.366(12) 1 d D U P E 2
H92A H 0.595940 -0.033432 1.013721 0.075 Uiso 0.366(12) 1 calc R U P E 2
C93A C 0.5868(9) 0.0395(4) 0.9858(4) 0.055(2) Uani 0.366(12) 1 d D U P E 2
H93A H 0.602310 0.075224 1.020729 0.066 Uiso 0.366(12) 1 calc R U P E 2
C229 C 0.6617(5) 0.3130(4) 0.8598(4) 0.063(2) Uani 0.492(6) 1 d D U P F 2
H229 H 0.618378 0.284228 0.825244 0.076 Uiso 0.492(6) 1 calc R U P F 2
C230 C 0.7253(5) 0.3353(4) 0.8429(4) 0.078(2) Uani 0.492(6) 1 d D U P F 2
H23A H 0.772029 0.355752 0.874702 0.117 Uiso 0.492(6) 1 calc R U P F 2
H23B H 0.715473 0.368002 0.827712 0.117 Uiso 0.492(6) 1 calc R U P F 2
H23C H 0.730332 0.296823 0.815074 0.117 Uiso 0.492(6) 1 calc R U P F 2
C231 C 0.6383(5) 0.3741(3) 0.8877(3) 0.062(2) Uani 0.492(6) 1 d D U P F 2
H23D H 0.592717 0.359736 0.895527 0.093 Uiso 0.492(6) 1 calc R U P F 2
H23E H 0.628035 0.397245 0.863436 0.093 Uiso 0.492(6) 1 calc R U P F 2
H23F H 0.679139 0.404285 0.921957 0.093 Uiso 0.492(6) 1 calc R U P F 2
C232 C 0.7499(8) 0.1642(9) 0.7246(13) 0.046(4) Uani 0.227(19) 1 d D U P G 2
H23G H 0.766429 0.181824 0.699761 0.055 Uiso 0.227(19) 1 calc R U P G 2
H23H H 0.752264 0.202494 0.756864 0.055 Uiso 0.227(19) 1 calc R U P G 2
C233 C 0.6666(6) 0.1181(12) 0.6944(13) 0.065(6) Uani 0.227(19) 1 d D U P G 2
H23I H 0.663514 0.081570 0.661166 0.098 Uiso 0.227(19) 1 calc R U P G 2
H23J H 0.633757 0.144143 0.684585 0.098 Uiso 0.227(19) 1 calc R U P G 2
H23K H 0.650476 0.099639 0.718548 0.098 Uiso 0.227(19) 1 calc R U P G 2
C237 C 0.9399(9) 0.1684(5) 0.6518(4) 0.055(4) Uani 0.257(6) 1 d D U P H 2
H237 H 0.890412 0.146686 0.652945 0.066 Uiso 0.257(6) 1 calc R U P H 2
C238 C 0.9819(10) 0.1167(6) 0.6384(5) 0.076(4) Uani 0.257(6) 1 d D U P H 2
H23L H 0.956308 0.084557 0.600346 0.114 Uiso 0.257(6) 1 calc R U P H 2
H23M H 0.982580 0.093361 0.662737 0.114 Uiso 0.257(6) 1 calc R U P H 2
H23N H 1.033755 0.139018 0.643556 0.114 Uiso 0.257(6) 1 calc R U P H 2
C239 C 0.9256(9) 0.1936(7) 0.6067(4) 0.061(4) Uani 0.257(6) 1 d D U P H 2
H23O H 0.972875 0.222991 0.610208 0.091 Uiso 0.257(6) 1 calc R U P H 2
H23P H 0.888586 0.218501 0.609719 0.091 Uiso 0.257(6) 1 calc R U P H 2
H23Q H 0.905962 0.155669 0.571020 0.091 Uiso 0.257(6) 1 calc R U P H 2
C234 C 0.3486(9) 0.3300(7) 0.5421(7) 0.047(4) Uani 0.205(5) 1 d D U P I 2
H234 H 0.392157 0.359018 0.576509 0.056 Uiso 0.205(5) 1 calc R U P I 2
C235 C 0.3836(9) 0.3348(8) 0.5045(7) 0.047(3) Uani 0.205(5) 1 d D U P I 2
H23R H 0.357713 0.295971 0.469589 0.071 Uiso 0.205(5) 1 calc R U P I 2
H23S H 0.436521 0.336347 0.518641 0.071 Uiso 0.205(5) 1 calc R U P I 2
H23T H 0.381005 0.375610 0.498834 0.071 Uiso 0.205(5) 1 calc R U P I 2
C236 C 0.2927(8) 0.3726(6) 0.5501(6) 0.042(3) Uani 0.205(5) 1 d D U P I 2
H23U H 0.316771 0.412208 0.584626 0.063 Uiso 0.205(5) 1 calc R U P I 2
H23V H 0.246901 0.345859 0.550810 0.063 Uiso 0.205(5) 1 calc R U P I 2
H23W H 0.279504 0.386536 0.519701 0.063 Uiso 0.205(5) 1 calc R U P I 2
C240 C 0.6857(10) 0.4319(9) 0.4138(9) 0.078(4) Uani 0.218(8) 1 d D U P J 2
H24A H 0.638617 0.412936 0.418780 0.094 Uiso 0.218(8) 1 calc R U P J 2
H24B H 0.683821 0.404002 0.376831 0.094 Uiso 0.218(8) 1 calc R U P J 2
C241 C 0.6922(11) 0.5049(10) 0.4196(10) 0.087(5) Uani 0.218(8) 1 d D U P J 2
H24C H 0.643504 0.506993 0.399000 0.131 Uiso 0.218(8) 1 calc R U P J 2
H24D H 0.730680 0.519258 0.405266 0.131 Uiso 0.218(8) 1 calc R U P J 2
H24E H 0.706598 0.534408 0.458319 0.131 Uiso 0.218(8) 1 calc R U P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C31 1.978(3) . ?
Al1 C35 1.979(3) . ?
Al1 N1 1.921(2) . ?
Al1 N2 1.942(2) . ?
C1 C2 1.396(4) . ?
C1 C6 1.407(4) . ?
C1 N1 1.453(3) . ?
C2 C3 1.403(4) . ?
C2 C7 1.510(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(4) . ?
C6 C9 1.507(5) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.508(7) . ?
C7 C8A 1.518(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(5) . ?
C10 H10P 0.9800 . ?
C10 H10Q 0.9800 . ?
C10 H10R 0.9800 . ?
C11 C12 1.497(3) . ?
C11 C18 1.401(4) . ?
C11 N1 1.337(3) . ?
C12 C13 1.384(4) . ?
C12 C17 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.413(4) . ?
C19 C20 1.503(4) . ?
C19 N2 1.317(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.397(3) . ?
C21 C26 1.403(3) . ?
C21 N2 1.453(3) . ?
C22 C23 1.392(4) . ?
C22 C27 1.504(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 C29 1.509(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.481(13) . ?
C27 C28A 1.539(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.558(5) . ?
C31 C32A 1.545(9) . ?
C32 H32 1.0000 . ?
C32 C33 1.534(6) . ?
C32 C34 1.524(7) . ?
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 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.537(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.535(5) . ?
C36 C38 1.530(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
Al2 C69 1.975(3) . ?
Al2 C73 1.989(3) . ?
Al2 N3 1.916(2) . ?
Al2 N4 1.939(2) . ?
C39 C40 1.406(5) . ?
C39 C44 1.420(4) . ?
C39 N3 1.446(3) . ?
C40 C41 1.393(4) . ?
C40 C45 1.509(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(5) . ?
C44 C47 1.505(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.520(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.533(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.500(4) . ?
C49 C56 1.392(4) . ?
C49 N3 1.347(3) . ?
C50 C51 1.379(5) . ?
C50 C55 1.400(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.410(4) . ?
C57 C58 1.510(4) . ?
C57 N4 1.328(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9801 . ?
C58 H58C 0.9799 . ?
C59 C60 1.396(4) . ?
C59 C64 1.398(4) . ?
C59 N4 1.454(3) . ?
C60 C61 1.390(4) . ?
C60 C65 1.507(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.396(4) . ?
C64 C67 1.509(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.515(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.496(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.549(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.505(4) . ?
C70 C72 1.523(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.543(5) . ?
C74 H74 1.0000 . ?
C74 C75 1.513(6) . ?
C74 C76 1.550(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Al3 C107 1.992(3) . ?
Al3 C111 1.968(3) . ?
Al3 N5 1.926(2) . ?
Al3 N6 1.935(2) . ?
C77 C78 1.402(5) . ?
C77 C82 1.407(5) . ?
C77 N5 1.450(3) . ?
C77 C78A 1.395(8) . ?
C77 C82A 1.411(8) . ?
C78 C79 1.398(5) . ?
C78 C83 1.517(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.374(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.372(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.401(5) . ?
C82 C85 1.499(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.612(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.522(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.512(5) . ?
C87 C94 1.392(4) . ?
C87 N5 1.347(4) . ?
C87 C88A 1.492(6) . ?
C88 C89 1.419(6) . ?
C88 C93 1.352(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.390(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.371(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.362(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.403(6) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.407(4) . ?
C95 C96 1.505(4) . ?
C95 N6 1.330(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.402(4) . ?
C97 C102 1.400(4) . ?
C97 N6 1.453(3) . ?
C98 C99 1.395(4) . ?
C98 C103 1.515(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.383(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.383(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.392(4) . ?
C102 C105 1.511(4) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.526(5) . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C106 1.520(5) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C107 C108 1.543(5) . ?
C108 H108 1.0000 . ?
C108 C109 1.541(6) . ?
C108 C110 1.499(6) . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C112 1.544(7) . ?
C111 C229 1.550(7) . ?
C112 H112 1.0000 . ?
C112 C113 1.495(7) . ?
C112 C114 1.529(7) . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
Al4 C145 1.979(3) . ?
Al4 C149 1.981(3) . ?
Al4 N7 1.927(2) . ?
Al4 N8 1.938(2) . ?
C115 C116 1.409(4) . ?
C115 C120 1.394(4) . ?
C115 N7 1.457(3) . ?
C116 C117 1.408(5) . ?
C116 C121 1.501(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.374(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.371(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.400(4) . ?
C120 C123 1.515(5) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.519(5) . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 C124 1.520(6) . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.501(3) . ?
C125 C132 1.400(4) . ?
C125 N7 1.343(3) . ?
C126 C127 1.396(4) . ?
C126 C131 1.381(4) . ?
C127 H127 0.9500 . ?
C127 C128 1.394(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.368(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.374(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.396(4) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C132 C133 1.415(3) . ?
C133 C134 1.500(4) . ?
C133 N8 1.325(3) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 C136 1.407(4) . ?
C135 C140 1.395(4) . ?
C135 N8 1.452(3) . ?
C136 C141 1.523(5) . ?
C136 C137 1.400(4) . ?
C136 C232 1.528(9) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.568(8) . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C137 H137 0.9500 . ?
C137 C138 1.375(4) . ?
C138 H138 0.9500 . ?
C138 C139 1.378(4) . ?
C139 H139 0.9500 . ?
C139 C140 1.396(4) . ?
C140 C143 1.507(4) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 C144 1.509(5) . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C145 C146 1.546(5) . ?
C146 H146 1.0000 . ?
C146 C147 1.532(5) . ?
C146 C148 1.533(5) . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?
C149 H14S 0.9900 . ?
C149 H14T 0.9900 . ?
C149 H14U 0.9900 . ?
C149 H14V 0.9900 . ?
C149 C150 1.559(5) . ?
C149 C237 1.555(9) . ?
C150 H150 1.0000 . ?
C150 C151 1.526(6) . ?
C150 C152 1.511(8) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
Al5 C183 1.991(3) . ?
Al5 C187 1.969(3) . ?
Al5 N9 1.918(2) . ?
Al5 N10 1.938(2) . ?
C153 C154 1.419(4) . ?
C153 C158 1.411(4) . ?
C153 N9 1.446(3) . ?
C154 C155 1.387(4) . ?
C154 C159 1.513(4) . ?
C155 H155 0.9500 . ?
C155 C156 1.386(5) . ?
C156 H156 0.9500 . ?
C156 C157 1.376(5) . ?
C157 H157 0.9500 . ?
C157 C158 1.395(4) . ?
C158 C161 1.511(4) . ?
C159 H15G 0.9900 . ?
C159 H15H 0.9900 . ?
C159 C160 1.528(5) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C161 C162 1.514(6) . ?
C162 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C163 C164 1.496(4) . ?
C163 C170 1.389(4) . ?
C163 N9 1.338(3) . ?
C164 C165 1.395(4) . ?
C164 C169 1.378(5) . ?
C165 H165 0.9500 . ?
C165 C166 1.390(4) . ?
C166 H166 0.9500 . ?
C166 C167 1.367(5) . ?
C167 H167 0.9500 . ?
C167 C168 1.370(5) . ?
C168 H168 0.9500 . ?
C168 C169 1.397(5) . ?
C169 H169 0.9500 . ?
C170 H170 0.9500 . ?
C170 C171 1.416(4) . ?
C171 C172 1.510(4) . ?
C171 N10 1.321(3) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C173 C174 1.400(4) . ?
C173 C178 1.400(4) . ?
C173 N10 1.454(3) . ?
C174 C175 1.392(4) . ?
C174 C179 1.514(4) . ?
C175 H175 0.9500 . ?
C175 C176 1.379(4) . ?
C176 H176 0.9500 . ?
C176 C177 1.380(4) . ?
C177 H177 0.9500 . ?
C177 C178 1.390(4) . ?
C178 C181 1.511(4) . ?
C179 H17D 0.9900 . ?
C179 H17E 0.9900 . ?
C179 C180 1.529(4) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9900 . ?
C181 H18E 0.9900 . ?
C181 C182 1.518(5) . ?
C182 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C183 H18I 0.9900 . ?
C183 H18J 0.9900 . ?
C183 C184 1.548(4) . ?
C184 H184 1.0000 . ?
C184 C185 1.534(5) . ?
C184 C186 1.516(5) . ?
C185 H18K 0.9800 . ?
C185 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
C186 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C187 H18Q 0.9900 . ?
C187 H18R 0.9900 . ?
C187 H18S 0.9900 . ?
C187 H18T 0.9900 . ?
C187 C188 1.530(4) . ?
C187 C234 1.489(9) . ?
C188 H188 1.0000 . ?
C188 C189 1.429(6) . ?
C188 C190 1.618(6) . ?
C189 H18U 0.9800 . ?
C189 H18V 0.9800 . ?
C189 H18W 0.9800 . ?
C190 H19H 0.9800 . ?
C190 H19I 0.9800 . ?
C190 H19J 0.9800 . ?
Al6 C221 1.977(3) . ?
Al6 C225 1.979(3) . ?
Al6 N11 1.922(3) . ?
Al6 N12 1.938(2) . ?
C191 C192 1.397(5) . ?
C191 C196 1.386(5) . ?
C191 N11 1.463(4) . ?
C192 C197 1.505(7) . ?
C192 C193 1.419(5) . ?
C192 C240 1.503(11) . ?
C197 H19A 0.9900 . ?
C197 H19B 0.9900 . ?
C197 C198 1.561(9) . ?
C198 H19C 0.9800 . ?
C198 H19D 0.9800 . ?
C198 H19E 0.9800 . ?
C193 H193 0.9500 . ?
C193 C194 1.354(6) . ?
C194 H194 0.9500 . ?
C194 C195 1.349(6) . ?
C195 H195 0.9500 . ?
C195 C196 1.402(4) . ?
C196 C199 1.501(5) . ?
C199 H19F 0.9900 . ?
C199 H19G 0.9900 . ?
C199 C200 1.522(6) . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
C201 C202 1.498(8) . ?
C201 C208 1.399(4) . ?
C201 N11 1.342(4) . ?
C201 C242 1.516(5) . ?
C202 C203 1.395(9) . ?
C202 C207 1.385(10) . ?
C203 H203 0.9500 . ?
C203 C204 1.386(9) . ?
C204 H204 0.9500 . ?
C204 C205 1.361(10) . ?
C205 H205 0.9500 . ?
C205 C206 1.376(10) . ?
C206 H206 0.9500 . ?
C206 C207 1.388(8) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C209 1.417(4) . ?
C209 C210 1.502(4) . ?
C209 N12 1.327(3) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 C212 1.400(4) . ?
C211 C216 1.402(4) . ?
C211 N12 1.452(3) . ?
C212 C213 1.396(4) . ?
C212 C217 1.501(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.376(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.376(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.394(4) . ?
C216 C219 1.510(4) . ?
C217 H21D 0.9900 . ?
C217 H21E 0.9900 . ?
C217 C218 1.539(5) . ?
C218 H21F 0.9800 . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C219 H21I 0.9900 . ?
C219 H21J 0.9900 . ?
C219 C220 1.516(6) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C221 C222 1.543(5) . ?
C222 H222 1.0000 . ?
C222 C223 1.524(6) . ?
C222 C224 1.524(6) . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C225 H22L 0.9900 . ?
C225 H22M 0.9900 . ?
C225 C226 1.537(4) . ?
C226 H226 1.0000 . ?
C226 C227 1.480(6) . ?
C226 C228 1.537(6) . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C227 H22P 0.9800 . ?
C228 H22Q 0.9800 . ?
C228 H22R 0.9800 . ?
C228 H22S 0.9800 . ?
C242 C243 1.396(6) . ?
C242 C247 1.374(7) . ?
C243 H243 0.9500 . ?
C243 C244 1.381(6) . ?
C244 H244 0.9500 . ?
C244 C245 1.368(7) . ?
C245 H245 0.9500 . ?
C245 C246 1.374(7) . ?
C246 H246 0.9500 . ?
C246 C247 1.400(5) . ?
C247 H247 0.9500 . ?
C32A H32A 1.0000 . ?
C32A C33A 1.520(11) . ?
C32A C34A 1.519(10) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C78A C79A 1.395(8) . ?
C78A C83A 1.527(8) . ?
C79A H79A 0.9500 . ?
C79A C80A 1.378(9) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.368(8) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.403(8) . ?
C82A C85A 1.499(8) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.604(13) . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.535(10) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C88A C89A 1.411(8) . ?
C88A C93A 1.362(8) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.395(8) . ?
C90A H90A 0.9500 . ?
C90A C91A 1.373(10) . ?
C91A H91A 0.9500 . ?
C91A C92A 1.358(10) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.392(8) . ?
C93A H93A 0.9500 . ?
C229 H229 1.0000 . ?
C229 C230 1.481(7) . ?
C229 C231 1.530(7) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9900 . ?
C232 H23H 0.9900 . ?
C232 C233 1.563(11) . ?
C233 H23I 0.9800 . ?
C233 H23J 0.9800 . ?
C233 H23K 0.9800 . ?
C237 H237 1.0000 . ?
C237 C238 1.521(12) . ?
C237 C239 1.519(11) . ?
C238 H23L 0.9800 . ?
C238 H23M 0.9800 . ?
C238 H23N 0.9800 . ?
C239 H23O 0.9800 . ?
C239 H23P 0.9800 . ?
C239 H23Q 0.9800 . ?
C234 H234 1.0000 . ?
C234 C235 1.401(9) . ?
C234 C236 1.567(10) . ?
C235 H23R 0.9800 . ?
C235 H23S 0.9800 . ?
C235 H23T 0.9800 . ?
C236 H23U 0.9800 . ?
C236 H23V 0.9800 . ?
C236 H23W 0.9800 . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C240 C241 1.560(12) . ?
C241 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Al1 C35 114.42(12) . . ?
N1 Al1 C31 109.37(11) . . ?
N1 Al1 C35 115.52(11) . . ?
N1 Al1 N2 94.96(9) . . ?
N2 Al1 C31 111.76(11) . . ?
N2 Al1 C35 109.22(11) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 119.6(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 C7 122.6(3) . . ?
C3 C2 C7 118.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C9 123.7(3) . . ?
C5 C6 C9 118.3(3) . . ?
C2 C7 H7AA 109.3 . . ?
C2 C7 H7AB 109.3 . . ?
C2 C7 H7BC 107.0 . . ?
C2 C7 H7BD 107.0 . . ?
C2 C7 C8A 121.2(7) . . ?
H7AA C7 H7AB 107.9 . . ?
H7BC C7 H7BD 106.8 . . ?
C8 C7 C2 111.8(4) . . ?
C8 C7 H7AA 109.3 . . ?
C8 C7 H7AB 109.3 . . ?
C8A C7 H7BC 107.0 . . ?
C8A C7 H7BD 107.0 . . ?
C6 C9 H9A 108.8 . . ?
C6 C9 H9B 108.8 . . ?
C6 C9 C10 113.6(3) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10P 109.5 . . ?
C9 C10 H10Q 109.5 . . ?
C9 C10 H10R 109.5 . . ?
H10P C10 H10Q 109.5 . . ?
H10P C10 H10R 109.5 . . ?
H10Q C10 H10R 109.5 . . ?
C18 C11 C12 115.9(2) . . ?
N1 C11 C12 120.6(2) . . ?
N1 C11 C18 123.4(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 C17 118.8(3) . . ?
C17 C12 C11 121.1(3) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C11 C18 H18 116.6 . . ?
C11 C18 C19 126.8(2) . . ?
C19 C18 H18 116.6 . . ?
C18 C19 C20 117.0(2) . . ?
N2 C19 C18 122.2(2) . . ?
N2 C19 C20 120.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.0(2) . . ?
C22 C21 N2 118.8(2) . . ?
C26 C21 N2 120.1(2) . . ?
C21 C22 C27 122.1(2) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C27 119.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C29 121.8(2) . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 C29 120.0(2) . . ?
C22 C27 H27A 108.0 . . ?
C22 C27 H27B 108.0 . . ?
C22 C27 H27C 109.4 . . ?
C22 C27 H27D 109.4 . . ?
C22 C27 C28A 111.2(4) . . ?
H27A C27 H27B 107.2 . . ?
H27C C27 H27D 108.0 . . ?
C28 C27 C22 117.2(8) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C28A C27 H27C 109.4 . . ?
C28A C27 H27D 109.4 . . ?
C26 C29 H29A 108.6 . . ?
C26 C29 H29B 108.6 . . ?
C26 C29 C30 114.8(3) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al1 C31 H31A 108.4 . . ?
Al1 C31 H31B 108.4 . . ?
Al1 C31 H31C 106.9 . . ?
Al1 C31 H31D 106.9 . . ?
H31A C31 H31B 107.5 . . ?
H31C C31 H31D 106.7 . . ?
C32 C31 Al1 115.3(3) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C32A C31 Al1 121.6(6) . . ?
C32A C31 H31C 106.9 . . ?
C32A C31 H31D 106.9 . . ?
C31 C32 H32 109.3 . . ?
C33 C32 C31 110.9(3) . . ?
C33 C32 H32 109.3 . . ?
C34 C32 C31 110.0(4) . . ?
C34 C32 H32 109.3 . . ?
C34 C32 C33 107.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al1 C35 H35A 106.3 . . ?
Al1 C35 H35B 106.3 . . ?
H35A C35 H35B 106.4 . . ?
C36 C35 Al1 124.2(2) . . ?
C36 C35 H35A 106.3 . . ?
C36 C35 H35B 106.3 . . ?
C35 C36 H36 107.0 . . ?
C37 C36 C35 111.7(3) . . ?
C37 C36 H36 107.0 . . ?
C38 C36 C35 113.4(3) . . ?
C38 C36 H36 107.0 . . ?
C38 C36 C37 110.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 Al1 120.99(16) . . ?
C11 N1 Al1 118.71(17) . . ?
C11 N1 C1 120.1(2) . . ?
C19 N2 Al1 119.96(17) . . ?
C19 N2 C21 120.5(2) . . ?
C21 N2 Al1 119.52(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C69 Al2 C73 114.63(13) . . ?
N3 Al2 C69 108.50(11) . . ?
N3 Al2 C73 115.88(13) . . ?
N3 Al2 N4 95.35(9) . . ?
N4 Al2 C69 112.69(11) . . ?
N4 Al2 C73 108.28(12) . . ?
C40 C39 C44 120.3(3) . . ?
C40 C39 N3 119.8(2) . . ?
C44 C39 N3 119.7(3) . . ?
C39 C40 C45 122.2(3) . . ?
C41 C40 C39 118.7(3) . . ?
C41 C40 C45 119.1(3) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.1(4) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C47 122.7(3) . . ?
C43 C44 C39 117.9(4) . . ?
C43 C44 C47 119.4(3) . . ?
C40 C45 H45A 108.7 . . ?
C40 C45 H45B 108.7 . . ?
C40 C45 C46 114.0(3) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.0 . . ?
C44 C47 H47B 109.0 . . ?
C44 C47 C48 113.1(4) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C49 C50 116.3(2) . . ?
N3 C49 C50 120.2(2) . . ?
N3 C49 C56 123.5(2) . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 C55 119.0(3) . . ?
C55 C50 C49 120.8(3) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 120.0 . . ?
C49 C56 H56 116.3 . . ?
C49 C56 C57 127.3(2) . . ?
C57 C56 H56 116.3 . . ?
C56 C57 C58 117.4(2) . . ?
N4 C57 C56 122.0(2) . . ?
N4 C57 C58 120.6(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.5(2) . . ?
C60 C59 N4 118.9(2) . . ?
C64 C59 N4 120.5(2) . . ?
C59 C60 C65 122.0(2) . . ?
C61 C60 C59 119.4(2) . . ?
C61 C60 C65 118.6(2) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.6(3) . . ?
C64 C63 H63 119.2 . . ?
C59 C64 C67 121.9(3) . . ?
C63 C64 C59 118.1(3) . . ?
C63 C64 C67 119.9(3) . . ?
C60 C65 H65A 109.1 . . ?
C60 C65 H65B 109.1 . . ?
C60 C65 C66 112.4(3) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 108.2 . . ?
C64 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 C64 116.3(3) . . ?
C68 C67 H67A 108.2 . . ?
C68 C67 H67B 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Al2 C69 H69A 107.7 . . ?
Al2 C69 H69B 107.7 . . ?
H69A C69 H69B 107.1 . . ?
C70 C69 Al2 118.4(2) . . ?
C70 C69 H69A 107.7 . . ?
C70 C69 H69B 107.7 . . ?
C69 C70 H70 107.1 . . ?
C71 C70 C69 112.9(3) . . ?
C71 C70 H70 107.1 . . ?
C71 C70 C72 109.6(3) . . ?
C72 C70 C69 112.7(3) . . ?
C72 C70 H70 107.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Al2 C73 H73A 106.3 . . ?
Al2 C73 H73B 106.3 . . ?
H73A C73 H73B 106.4 . . ?
C74 C73 Al2 124.3(2) . . ?
C74 C73 H73A 106.3 . . ?
C74 C73 H73B 106.3 . . ?
C73 C74 H74 107.5 . . ?
C73 C74 C76 110.5(3) . . ?
C75 C74 C73 113.2(3) . . ?
C75 C74 H74 107.5 . . ?
C75 C74 C76 110.4(3) . . ?
C76 C74 H74 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C39 N3 Al2 121.15(17) . . ?
C49 N3 Al2 119.01(18) . . ?
C49 N3 C39 119.6(2) . . ?
C57 N4 Al2 120.30(17) . . ?
C57 N4 C59 120.1(2) . . ?
C59 N4 Al2 119.58(16) . . ?
C111 Al3 C107 115.05(15) . . ?
N5 Al3 C107 115.29(14) . . ?
N5 Al3 C111 108.76(12) . . ?
N5 Al3 N6 95.11(10) . . ?
N6 Al3 C107 110.70(12) . . ?
N6 Al3 C111 110.16(12) . . ?
C78 C77 C82 120.6(3) . . ?
C78 C77 N5 119.8(3) . . ?
C82 C77 N5 119.4(3) . . ?
C78A C77 N5 122.6(5) . . ?
C78A C77 C82A 119.7(6) . . ?
C82A C77 N5 117.2(5) . . ?
C77 C78 C83 123.1(4) . . ?
C79 C78 C77 118.2(4) . . ?
C79 C78 C83 118.7(4) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 C78 121.9(4) . . ?
C80 C79 H79 119.0 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.7(4) . . ?
C82 C81 H81 119.2 . . ?
C77 C82 C85 120.7(3) . . ?
C81 C82 C77 118.2(4) . . ?
C81 C82 C85 121.1(4) . . ?
C78 C83 H83A 109.3 . . ?
C78 C83 H83B 109.3 . . ?
C78 C83 C84 111.5(5) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 108.1 . . ?
C82 C85 H85B 108.1 . . ?
C82 C85 C86 116.7(4) . . ?
H85A C85 H85B 107.3 . . ?
C86 C85 H85A 108.1 . . ?
C86 C85 H85B 108.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C94 C87 C88 115.9(5) . . ?
C94 C87 C88A 117.4(9) . . ?
N5 C87 C88 121.1(5) . . ?
N5 C87 C94 122.9(3) . . ?
N5 C87 C88A 119.3(8) . . ?
C89 C88 C87 118.5(5) . . ?
C93 C88 C87 122.7(4) . . ?
C93 C88 C89 118.8(4) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.3(6) . . ?
C90 C89 H89 120.3 . . ?
C89 C90 H90 119.6 . . ?
C91 C90 C89 120.8(5) . . ?
C91 C90 H90 119.6 . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.8(5) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.3(6) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 C92 121.0(5) . . ?
C88 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C87 C94 H94 116.3 . . ?
C87 C94 C95 127.4(3) . . ?
C95 C94 H94 116.3 . . ?
C94 C95 C96 117.5(2) . . ?
N6 C95 C94 122.2(2) . . ?
N6 C95 C96 120.3(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N6 120.0(2) . . ?
C102 C97 C98 121.0(2) . . ?
C102 C97 N6 118.8(2) . . ?
C97 C98 C103 121.3(3) . . ?
C99 C98 C97 118.3(3) . . ?
C99 C98 C103 120.3(3) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 C98 121.2(3) . . ?
C100 C99 H99 119.4 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(3) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 119.6 . . ?
C100 C101 C102 120.9(3) . . ?
C102 C101 H101 119.6 . . ?
C97 C102 C105 123.0(2) . . ?
C101 C102 C97 118.8(2) . . ?
C101 C102 C105 118.2(2) . . ?
C98 C103 H10A 108.4 . . ?
C98 C103 H10B 108.4 . . ?
C98 C103 C104 115.5(3) . . ?
H10A C103 H10B 107.5 . . ?
C104 C103 H10A 108.4 . . ?
C104 C103 H10B 108.4 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C105 H10F 108.8 . . ?
C102 C105 H10G 108.8 . . ?
C102 C105 C106 113.7(3) . . ?
H10F C105 H10G 107.7 . . ?
C106 C105 H10F 108.8 . . ?
C106 C105 H10G 108.8 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
Al3 C107 H10K 106.0 . . ?
Al3 C107 H10L 106.0 . . ?
H10K C107 H10L 106.3 . . ?
C108 C107 Al3 125.3(2) . . ?
C108 C107 H10K 106.0 . . ?
C108 C107 H10L 106.0 . . ?
C107 C108 H108 107.7 . . ?
C109 C108 C107 109.9(4) . . ?
C109 C108 H108 107.7 . . ?
C110 C108 C107 112.9(3) . . ?
C110 C108 H108 107.7 . . ?
C110 C108 C109 110.8(4) . . ?
C108 C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
C108 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Al3 C111 H11D 108.6 . . ?
Al3 C111 H11E 108.6 . . ?
Al3 C111 H11F 107.2 . . ?
Al3 C111 H11G 107.2 . . ?
H11D C111 H11E 107.6 . . ?
H11F C111 H11G 106.9 . . ?
C112 C111 Al3 114.5(4) . . ?
C112 C111 H11D 108.6 . . ?
C112 C111 H11E 108.6 . . ?
C229 C111 Al3 120.3(4) . . ?
C229 C111 H11F 107.2 . . ?
C229 C111 H11G 107.2 . . ?
C111 C112 H112 109.2 . . ?
C113 C112 C111 113.9(6) . . ?
C113 C112 H112 109.2 . . ?
C113 C112 C114 109.3(6) . . ?
C114 C112 C111 106.0(6) . . ?
C114 C112 H112 109.2 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
H11K C114 H11L 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
C77 N5 Al3 120.61(17) . . ?
C87 N5 Al3 119.83(19) . . ?
C87 N5 C77 119.1(2) . . ?
C95 N6 Al3 120.40(17) . . ?
C95 N6 C97 119.8(2) . . ?
C97 N6 Al3 119.82(16) . . ?
C145 Al4 C149 115.24(14) . . ?
N7 Al4 C145 115.39(12) . . ?
N7 Al4 C149 108.57(11) . . ?
N7 Al4 N8 95.38(9) . . ?
N8 Al4 C145 108.54(12) . . ?
N8 Al4 C149 112.05(11) . . ?
C116 C115 N7 119.3(3) . . ?
C120 C115 C116 120.8(3) . . ?
C120 C115 N7 119.8(3) . . ?
C115 C116 C121 123.4(3) . . ?
C117 C116 C115 117.8(3) . . ?
C117 C116 C121 118.8(3) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 C116 121.5(3) . . ?
C118 C117 H117 119.2 . . ?
C117 C118 H118 120.1 . . ?
C119 C118 C117 119.8(3) . . ?
C119 C118 H118 120.1 . . ?
C118 C119 H119 119.4 . . ?
C118 C119 C120 121.3(4) . . ?
C120 C119 H119 119.4 . . ?
C115 C120 C119 118.8(3) . . ?
C115 C120 C123 121.9(3) . . ?
C119 C120 C123 119.2(3) . . ?
C116 C121 H12A 108.8 . . ?
C116 C121 H12B 108.8 . . ?
C116 C121 C122 113.9(3) . . ?
H12A C121 H12B 107.7 . . ?
C122 C121 H12A 108.8 . . ?
C122 C121 H12B 108.8 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12D 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C123 H12F 108.5 . . ?
C120 C123 H12G 108.5 . . ?
C120 C123 C124 114.9(3) . . ?
H12F C123 H12G 107.5 . . ?
C124 C123 H12F 108.5 . . ?
C124 C123 H12G 108.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12I 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C132 C125 C126 116.4(2) . . ?
N7 C125 C126 120.3(2) . . ?
N7 C125 C132 123.4(2) . . ?
C127 C126 C125 121.0(3) . . ?
C131 C126 C125 120.4(3) . . ?
C131 C126 C127 118.6(3) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 C126 120.3(3) . . ?
C128 C127 H127 119.8 . . ?
C127 C128 H128 119.8 . . ?
C129 C128 C127 120.5(3) . . ?
C129 C128 H128 119.8 . . ?
C128 C129 H129 120.1 . . ?
C128 C129 C130 119.7(3) . . ?
C130 C129 H129 120.1 . . ?
C129 C130 H130 119.8 . . ?
C129 C130 C131 120.4(3) . . ?
C131 C130 H130 119.8 . . ?
C126 C131 C130 120.5(3) . . ?
C126 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
C125 C132 H132 116.6 . . ?
C125 C132 C133 126.8(2) . . ?
C133 C132 H132 116.6 . . ?
C132 C133 C134 117.0(2) . . ?
N8 C133 C132 122.6(2) . . ?
N8 C133 C134 120.4(2) . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C136 C135 N8 120.4(2) . . ?
C140 C135 C136 120.6(2) . . ?
C140 C135 N8 118.9(2) . . ?
C135 C136 C141 121.9(3) . . ?
C135 C136 C232 117.4(7) . . ?
C137 C136 C135 118.1(3) . . ?
C137 C136 C141 119.8(4) . . ?
C137 C136 C232 123.2(9) . . ?
C136 C141 H14A 109.4 . . ?
C136 C141 H14B 109.4 . . ?
C136 C141 C142 111.1(5) . . ?
H14A C141 H14B 108.0 . . ?
C142 C141 H14A 109.4 . . ?
C142 C141 H14B 109.4 . . ?
C141 C142 H14C 109.5 . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
H14C C142 H14D 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C136 C137 H137 119.2 . . ?
C138 C137 C136 121.6(3) . . ?
C138 C137 H137 119.2 . . ?
C137 C138 H138 120.2 . . ?
C137 C138 C139 119.7(3) . . ?
C139 C138 H138 120.2 . . ?
C138 C139 H139 119.5 . . ?
C138 C139 C140 120.9(3) . . ?
C140 C139 H139 119.5 . . ?
C135 C140 C139 119.1(2) . . ?
C135 C140 C143 122.1(2) . . ?
C139 C140 C143 118.8(2) . . ?
C140 C143 H14F 109.0 . . ?
C140 C143 H14G 109.0 . . ?
C140 C143 C144 113.1(3) . . ?
H14F C143 H14G 107.8 . . ?
C144 C143 H14F 109.0 . . ?
C144 C143 H14G 109.0 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14I 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
Al4 C145 H14K 106.3 . . ?
Al4 C145 H14L 106.3 . . ?
H14K C145 H14L 106.4 . . ?
C146 C145 Al4 124.1(2) . . ?
C146 C145 H14K 106.3 . . ?
C146 C145 H14L 106.3 . . ?
C145 C146 H146 107.2 . . ?
C147 C146 C145 111.9(3) . . ?
C147 C146 H146 107.2 . . ?
C147 C146 C148 110.6(3) . . ?
C148 C146 C145 112.6(3) . . ?
C148 C146 H146 107.2 . . ?
C146 C147 H14M 109.5 . . ?
C146 C147 H14N 109.5 . . ?
C146 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C146 C148 H14P 109.5 . . ?
C146 C148 H14Q 109.5 . . ?
C146 C148 H14R 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
Al4 C149 H14S 108.4 . . ?
Al4 C149 H14T 108.4 . . ?
Al4 C149 H14U 107.3 . . ?
Al4 C149 H14V 107.3 . . ?
H14S C149 H14T 107.5 . . ?
H14U C149 H14V 106.9 . . ?
C150 C149 Al4 115.5(3) . . ?
C150 C149 H14S 108.4 . . ?
C150 C149 H14T 108.4 . . ?
C237 C149 Al4 120.2(6) . . ?
C237 C149 H14U 107.3 . . ?
C237 C149 H14V 107.3 . . ?
C149 C150 H150 108.9 . . ?
C151 C150 C149 111.3(4) . . ?
C151 C150 H150 108.9 . . ?
C152 C150 C149 110.4(5) . . ?
C152 C150 H150 108.9 . . ?
C152 C150 C151 108.4(4) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C115 N7 Al4 120.51(16) . . ?
C125 N7 Al4 119.16(17) . . ?
C125 N7 C115 120.0(2) . . ?
C133 N8 Al4 120.12(17) . . ?
C133 N8 C135 120.2(2) . . ?
C135 N8 Al4 119.70(16) . . ?
C187 Al5 C183 116.00(12) . . ?
N9 Al5 C183 115.95(12) . . ?
N9 Al5 C187 109.51(10) . . ?
N9 Al5 N10 95.09(10) . . ?
N10 Al5 C183 108.74(11) . . ?
N10 Al5 C187 109.42(10) . . ?
C154 C153 N9 119.7(2) . . ?
C158 C153 C154 120.4(2) . . ?
C158 C153 N9 119.7(2) . . ?
C153 C154 C159 122.5(3) . . ?
C155 C154 C153 118.2(3) . . ?
C155 C154 C159 119.3(3) . . ?
C154 C155 H155 119.0 . . ?
C156 C155 C154 122.1(3) . . ?
C156 C155 H155 119.0 . . ?
C155 C156 H156 120.5 . . ?
C157 C156 C155 119.0(3) . . ?
C157 C156 H156 120.5 . . ?
C156 C157 H157 119.0 . . ?
C156 C157 C158 122.0(3) . . ?
C158 C157 H157 119.0 . . ?
C153 C158 C161 122.2(3) . . ?
C157 C158 C153 118.3(3) . . ?
C157 C158 C161 119.5(3) . . ?
C154 C159 H15G 108.8 . . ?
C154 C159 H15H 108.8 . . ?
C154 C159 C160 113.9(3) . . ?
H15G C159 H15H 107.7 . . ?
C160 C159 H15G 108.8 . . ?
C160 C159 H15H 108.8 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C158 C161 H16D 108.7 . . ?
C158 C161 H16E 108.7 . . ?
C158 C161 C162 114.4(3) . . ?
H16D C161 H16E 107.6 . . ?
C162 C161 H16D 108.7 . . ?
C162 C161 H16E 108.7 . . ?
C161 C162 H16F 109.5 . . ?
C161 C162 H16G 109.5 . . ?
C161 C162 H16H 109.5 . . ?
H16F C162 H16G 109.5 . . ?
H16F C162 H16H 109.5 . . ?
H16G C162 H16H 109.5 . . ?
C170 C163 C164 116.4(2) . . ?
N9 C163 C164 120.0(2) . . ?
N9 C163 C170 123.6(2) . . ?
C165 C164 C163 121.0(3) . . ?
C169 C164 C163 120.0(3) . . ?
C169 C164 C165 119.0(3) . . ?
C164 C165 H165 120.0 . . ?
C166 C165 C164 120.0(3) . . ?
C166 C165 H165 120.0 . . ?
C165 C166 H166 119.9 . . ?
C167 C166 C165 120.3(3) . . ?
C167 C166 H166 119.9 . . ?
C166 C167 H167 119.7 . . ?
C166 C167 C168 120.5(3) . . ?
C168 C167 H167 119.7 . . ?
C167 C168 H168 120.1 . . ?
C167 C168 C169 119.7(4) . . ?
C169 C168 H168 120.1 . . ?
C164 C169 C168 120.5(3) . . ?
C164 C169 H169 119.7 . . ?
C168 C169 H169 119.7 . . ?
C163 C170 H170 116.4 . . ?
C163 C170 C171 127.3(2) . . ?
C171 C170 H170 116.4 . . ?
C170 C171 C172 117.9(2) . . ?
N10 C171 C170 121.5(2) . . ?
N10 C171 C172 120.6(2) . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C174 C173 N10 119.9(2) . . ?
C178 C173 C174 120.9(2) . . ?
C178 C173 N10 119.0(2) . . ?
C173 C174 C179 122.0(2) . . ?
C175 C174 C173 117.9(2) . . ?
C175 C174 C179 120.0(2) . . ?
C174 C175 H175 119.2 . . ?
C176 C175 C174 121.6(3) . . ?
C176 C175 H175 119.2 . . ?
C175 C176 H176 120.1 . . ?
C175 C176 C177 119.9(3) . . ?
C177 C176 H176 120.1 . . ?
C176 C177 H177 119.8 . . ?
C176 C177 C178 120.5(3) . . ?
C178 C177 H177 119.8 . . ?
C173 C178 C181 122.5(2) . . ?
C177 C178 C173 119.1(2) . . ?
C177 C178 C181 118.4(2) . . ?
C174 C179 H17D 108.7 . . ?
C174 C179 H17E 108.7 . . ?
C174 C179 C180 114.4(3) . . ?
H17D C179 H17E 107.6 . . ?
C180 C179 H17D 108.7 . . ?
C180 C179 H17E 108.7 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C178 C181 H18D 109.1 . . ?
C178 C181 H18E 109.1 . . ?
C178 C181 C182 112.6(3) . . ?
H18D C181 H18E 107.8 . . ?
C182 C181 H18D 109.1 . . ?
C182 C181 H18E 109.1 . . ?
C181 C182 H18F 109.5 . . ?
C181 C182 H18G 109.5 . . ?
C181 C182 H18H 109.5 . . ?
H18F C182 H18G 109.5 . . ?
H18F C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
Al5 C183 H18I 106.4 . . ?
Al5 C183 H18J 106.4 . . ?
H18I C183 H18J 106.5 . . ?
C184 C183 Al5 123.8(2) . . ?
C184 C183 H18I 106.4 . . ?
C184 C183 H18J 106.4 . . ?
C183 C184 H184 107.9 . . ?
C185 C184 C183 110.7(3) . . ?
C185 C184 H184 107.9 . . ?
C186 C184 C183 112.5(3) . . ?
C186 C184 H184 107.9 . . ?
C186 C184 C185 109.8(3) . . ?
C184 C185 H18K 109.5 . . ?
C184 C185 H18L 109.5 . . ?
C184 C185 H18M 109.5 . . ?
H18K C185 H18L 109.5 . . ?
H18K C185 H18M 109.5 . . ?
H18L C185 H18M 109.5 . . ?
C184 C186 H18N 109.5 . . ?
C184 C186 H18O 109.5 . . ?
C184 C186 H18P 109.5 . . ?
H18N C186 H18O 109.5 . . ?
H18N C186 H18P 109.5 . . ?
H18O C186 H18P 109.5 . . ?
Al5 C187 H18Q 108.0 . . ?
Al5 C187 H18R 108.0 . . ?
Al5 C187 H18S 104.0 . . ?
Al5 C187 H18T 104.0 . . ?
H18Q C187 H18R 107.3 . . ?
H18S C187 H18T 105.4 . . ?
C188 C187 Al5 117.1(2) . . ?
C188 C187 H18Q 108.0 . . ?
C188 C187 H18R 108.0 . . ?
C234 C187 Al5 133.1(5) . . ?
C234 C187 H18S 104.0 . . ?
C234 C187 H18T 104.0 . . ?
C187 C188 H188 107.4 . . ?
C187 C188 C190 108.8(3) . . ?
C189 C188 C187 115.8(4) . . ?
C189 C188 H188 107.4 . . ?
C189 C188 C190 109.7(4) . . ?
C190 C188 H188 107.4 . . ?
C188 C189 H18U 109.5 . . ?
C188 C189 H18V 109.5 . . ?
C188 C189 H18W 109.5 . . ?
H18U C189 H18V 109.5 . . ?
H18U C189 H18W 109.5 . . ?
H18V C189 H18W 109.5 . . ?
C188 C190 H19H 109.5 . . ?
C188 C190 H19I 109.5 . . ?
C188 C190 H19J 109.5 . . ?
H19H C190 H19I 109.5 . . ?
H19H C190 H19J 109.5 . . ?
H19I C190 H19J 109.5 . . ?
C153 N9 Al5 120.84(17) . . ?
C163 N9 Al5 118.50(18) . . ?
C163 N9 C153 120.4(2) . . ?
C171 N10 Al5 120.35(18) . . ?
C171 N10 C173 120.2(2) . . ?
C173 N10 Al5 119.40(16) . . ?
C221 Al6 C225 116.73(15) . . ?
N11 Al6 C221 114.52(14) . . ?
N11 Al6 C225 109.16(12) . . ?
N11 Al6 N12 95.02(10) . . ?
N12 Al6 C221 110.08(12) . . ?
N12 Al6 C225 109.11(12) . . ?
C192 C191 N11 119.8(3) . . ?
C196 C191 C192 120.3(3) . . ?
C196 C191 N11 119.7(3) . . ?
C191 C192 C197 121.6(4) . . ?
C191 C192 C193 117.4(4) . . ?
C191 C192 C240 123.9(10) . . ?
C193 C192 C197 121.0(4) . . ?
C193 C192 C240 115.1(11) . . ?
C192 C197 H19A 109.4 . . ?
C192 C197 H19B 109.4 . . ?
C192 C197 C198 111.2(5) . . ?
H19A C197 H19B 108.0 . . ?
C198 C197 H19A 109.4 . . ?
C198 C197 H19B 109.4 . . ?
C197 C198 H19C 109.5 . . ?
C197 C198 H19D 109.5 . . ?
C197 C198 H19E 109.5 . . ?
H19C C198 H19D 109.5 . . ?
H19C C198 H19E 109.5 . . ?
H19D C198 H19E 109.5 . . ?
C192 C193 H193 118.9 . . ?
C194 C193 C192 122.2(4) . . ?
C194 C193 H193 118.9 . . ?
C193 C194 H194 120.3 . . ?
C195 C194 C193 119.4(3) . . ?
C195 C194 H194 120.3 . . ?
C194 C195 H195 119.2 . . ?
C194 C195 C196 121.7(4) . . ?
C196 C195 H195 119.2 . . ?
C191 C196 C195 119.0(3) . . ?
C191 C196 C199 120.6(3) . . ?
C195 C196 C199 120.4(3) . . ?
C196 C199 H19F 108.2 . . ?
C196 C199 H19G 108.2 . . ?
C196 C199 C200 116.5(3) . . ?
H19F C199 H19G 107.3 . . ?
C200 C199 H19F 108.2 . . ?
C200 C199 H19G 108.2 . . ?
C199 C200 H20D 109.5 . . ?
C199 C200 H20E 109.5 . . ?
C199 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C208 C201 C202 121.8(11) . . ?
C208 C201 C242 114.4(4) . . ?
N11 C201 C202 114.6(11) . . ?
N11 C201 C208 123.2(3) . . ?
N11 C201 C242 122.3(4) . . ?
C203 C202 C201 121.5(8) . . ?
C207 C202 C201 117.0(9) . . ?
C207 C202 C203 118.5(8) . . ?
C202 C203 H203 119.8 . . ?
C204 C203 C202 120.3(8) . . ?
C204 C203 H203 119.8 . . ?
C203 C204 H204 120.3 . . ?
C205 C204 C203 119.4(8) . . ?
C205 C204 H204 120.3 . . ?
C204 C205 H205 119.6 . . ?
C204 C205 C206 120.8(7) . . ?
C206 C205 H205 119.6 . . ?
C205 C206 H206 119.9 . . ?
C205 C206 C207 120.2(8) . . ?
C207 C206 H206 119.9 . . ?
C202 C207 C206 119.1(8) . . ?
C202 C207 H207 120.4 . . ?
C206 C207 H207 120.4 . . ?
C201 C208 H208 116.6 . . ?
C201 C208 C209 126.7(2) . . ?
C209 C208 H208 116.6 . . ?
C208 C209 C210 117.2(2) . . ?
N12 C209 C208 122.3(2) . . ?
N12 C209 C210 120.5(2) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C212 C211 C216 120.7(2) . . ?
C212 C211 N12 120.1(2) . . ?
C216 C211 N12 119.0(2) . . ?
C211 C212 C217 121.4(3) . . ?
C213 C212 C211 118.1(2) . . ?
C213 C212 C217 120.4(3) . . ?
C212 C213 H213 119.2 . . ?
C214 C213 C212 121.7(3) . . ?
C214 C213 H213 119.2 . . ?
C213 C214 H214 120.2 . . ?
C213 C214 C215 119.6(3) . . ?
C215 C214 H214 120.2 . . ?
C214 C215 H215 119.5 . . ?
C214 C215 C216 121.1(3) . . ?
C216 C215 H215 119.5 . . ?
C211 C216 C219 122.8(2) . . ?
C215 C216 C211 118.7(2) . . ?
C215 C216 C219 118.4(2) . . ?
C212 C217 H21D 108.7 . . ?
C212 C217 H21E 108.7 . . ?
C212 C217 C218 114.4(3) . . ?
H21D C217 H21E 107.6 . . ?
C218 C217 H21D 108.7 . . ?
C218 C217 H21E 108.7 . . ?
C217 C218 H21F 109.5 . . ?
C217 C218 H21G 109.5 . . ?
C217 C218 H21H 109.5 . . ?
H21F C218 H21G 109.5 . . ?
H21F C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C216 C219 H21I 108.8 . . ?
C216 C219 H21J 108.8 . . ?
C216 C219 C220 113.8(3) . . ?
H21I C219 H21J 107.7 . . ?
C220 C219 H21I 108.8 . . ?
C220 C219 H21J 108.8 . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
Al6 C221 H22D 106.0 . . ?
Al6 C221 H22E 106.0 . . ?
H22D C221 H22E 106.3 . . ?
C222 C221 Al6 125.4(3) . . ?
C222 C221 H22D 106.0 . . ?
C222 C221 H22E 106.0 . . ?
C221 C222 H222 107.4 . . ?
C223 C222 C221 111.7(4) . . ?
C223 C222 H222 107.4 . . ?
C223 C222 C224 110.3(4) . . ?
C224 C222 C221 112.5(3) . . ?
C224 C222 H222 107.4 . . ?
C222 C223 H22F 109.5 . . ?
C222 C223 H22G 109.5 . . ?
C222 C223 H22H 109.5 . . ?
H22F C223 H22G 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C222 C224 H22I 109.5 . . ?
C222 C224 H22J 109.5 . . ?
C222 C224 H22K 109.5 . . ?
H22I C224 H22J 109.5 . . ?
H22I C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
Al6 C225 H22L 107.8 . . ?
Al6 C225 H22M 107.8 . . ?
H22L C225 H22M 107.2 . . ?
C226 C225 Al6 117.9(2) . . ?
C226 C225 H22L 107.8 . . ?
C226 C225 H22M 107.8 . . ?
C225 C226 H226 108.6 . . ?
C227 C226 C225 110.6(3) . . ?
C227 C226 H226 108.6 . . ?
C227 C226 C228 109.0(4) . . ?
C228 C226 C225 111.3(4) . . ?
C228 C226 H226 108.6 . . ?
C226 C227 H22N 109.5 . . ?
C226 C227 H22O 109.5 . . ?
C226 C227 H22P 109.5 . . ?
H22N C227 H22O 109.5 . . ?
H22N C227 H22P 109.5 . . ?
H22O C227 H22P 109.5 . . ?
C226 C228 H22Q 109.5 . . ?
C226 C228 H22R 109.5 . . ?
C226 C228 H22S 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
H22Q C228 H22S 109.5 . . ?
H22R C228 H22S 109.5 . . ?
C191 N11 Al6 120.39(18) . . ?
C201 N11 Al6 120.00(19) . . ?
C201 N11 C191 119.1(2) . . ?
C209 N12 Al6 120.65(17) . . ?
C209 N12 C211 120.4(2) . . ?
C211 N12 Al6 118.93(16) . . ?
C243 C242 C201 120.0(4) . . ?
C247 C242 C201 121.9(4) . . ?
C247 C242 C243 118.0(4) . . ?
C242 C243 H243 119.2 . . ?
C244 C243 C242 121.7(5) . . ?
C244 C243 H243 119.2 . . ?
C243 C244 H244 120.2 . . ?
C245 C244 C243 119.6(5) . . ?
C245 C244 H244 120.2 . . ?
C244 C245 H245 120.1 . . ?
C244 C245 C246 119.9(4) . . ?
C246 C245 H245 120.1 . . ?
C245 C246 H246 119.7 . . ?
C245 C246 C247 120.6(5) . . ?
C247 C246 H246 119.7 . . ?
C242 C247 C246 120.2(5) . . ?
C242 C247 H247 119.9 . . ?
C246 C247 H247 119.9 . . ?
C31 C32A H32A 108.1 . . ?
C33A C32A C31 114.6(9) . . ?
C33A C32A H32A 108.1 . . ?
C34A C32A C31 108.5(8) . . ?
C34A C32A H32A 108.1 . . ?
C34A C32A C33A 109.3(8) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C77 C78A C83A 122.2(7) . . ?
C79A C78A C77 119.1(6) . . ?
C79A C78A C83A 118.7(7) . . ?
C78A C79A H79A 119.1 . . ?
C80A C79A C78A 121.8(7) . . ?
C80A C79A H79A 119.1 . . ?
C79A C80A H80A 120.6 . . ?
C81A C80A C79A 118.8(7) . . ?
C81A C80A H80A 120.6 . . ?
C80A C81A H81A 119.1 . . ?
C80A C81A C82A 121.9(7) . . ?
C82A C81A H81A 119.1 . . ?
C77 C82A C85A 121.4(7) . . ?
C81A C82A C77 118.5(6) . . ?
C81A C82A C85A 119.7(7) . . ?
C78A C83A H83C 109.8 . . ?
C78A C83A H83D 109.8 . . ?
C78A C83A C84A 109.4(8) . . ?
H83C C83A H83D 108.2 . . ?
C84A C83A H83C 109.8 . . ?
C84A C83A H83D 109.8 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C82A C85A H85C 108.5 . . ?
C82A C85A H85D 108.5 . . ?
C82A C85A C86A 115.0(8) . . ?
H85C C85A H85D 107.5 . . ?
C86A C85A H85C 108.5 . . ?
C86A C85A H85D 108.5 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C89A C88A C87 120.3(6) . . ?
C93A C88A C87 119.2(6) . . ?
C93A C88A C89A 120.2(6) . . ?
C88A C89A H89A 120.5 . . ?
C90A C89A C88A 119.0(7) . . ?
C90A C89A H89A 120.5 . . ?
C89A C90A H90A 120.3 . . ?
C91A C90A C89A 119.4(7) . . ?
C91A C90A H90A 120.3 . . ?
C90A C91A H91A 119.5 . . ?
C92A C91A C90A 121.1(7) . . ?
C92A C91A H91A 119.5 . . ?
C91A C92A H92A 119.7 . . ?
C91A C92A C93A 120.5(7) . . ?
C93A C92A H92A 119.7 . . ?
C88A C93A C92A 119.6(7) . . ?
C88A C93A H93A 120.2 . . ?
C92A C93A H93A 120.2 . . ?
C111 C229 H229 106.0 . . ?
C230 C229 C111 118.8(6) . . ?
C230 C229 H229 106.0 . . ?
C230 C229 C231 108.2(6) . . ?
C231 C229 C111 111.1(6) . . ?
C231 C229 H229 106.0 . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C229 C231 H23D 109.5 . . ?
C229 C231 H23E 109.5 . . ?
C229 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C136 C232 H23G 109.3 . . ?
C136 C232 H23H 109.3 . . ?
C136 C232 C233 111.8(9) . . ?
H23G C232 H23H 107.9 . . ?
C233 C232 H23G 109.3 . . ?
C233 C232 H23H 109.3 . . ?
C232 C233 H23I 109.5 . . ?
C232 C233 H23J 109.5 . . ?
C232 C233 H23K 109.5 . . ?
H23I C233 H23J 109.5 . . ?
H23I C233 H23K 109.5 . . ?
H23J C233 H23K 109.5 . . ?
C149 C237 H237 109.0 . . ?
C238 C237 C149 113.1(9) . . ?
C238 C237 H237 109.0 . . ?
C239 C237 C149 108.5(8) . . ?
C239 C237 H237 109.0 . . ?
C239 C237 C238 108.3(8) . . ?
C237 C238 H23L 109.5 . . ?
C237 C238 H23M 109.5 . . ?
C237 C238 H23N 109.5 . . ?
H23L C238 H23M 109.5 . . ?
H23L C238 H23N 109.5 . . ?
H23M C238 H23N 109.5 . . ?
C237 C239 H23O 109.5 . . ?
C237 C239 H23P 109.5 . . ?
C237 C239 H23Q 109.5 . . ?
H23O C239 H23P 109.5 . . ?
H23O C239 H23Q 109.5 . . ?
H23P C239 H23Q 109.5 . . ?
C187 C234 H234 98.4 . . ?
C187 C234 C236 115.7(7) . . ?
C235 C234 C187 122.5(9) . . ?
C235 C234 H234 98.4 . . ?
C235 C234 C236 115.5(8) . . ?
C236 C234 H234 98.4 . . ?
C234 C235 H23R 109.5 . . ?
C234 C235 H23S 109.5 . . ?
C234 C235 H23T 109.5 . . ?
H23R C235 H23S 109.5 . . ?
H23R C235 H23T 109.5 . . ?
H23S C235 H23T 109.5 . . ?
C234 C236 H23U 109.5 . . ?
C234 C236 H23V 109.5 . . ?
C234 C236 H23W 109.5 . . ?
H23U C236 H23V 109.5 . . ?
H23U C236 H23W 109.5 . . ?
H23V C236 H23W 109.5 . . ?
C192 C240 H24A 109.8 . . ?
C192 C240 H24B 109.8 . . ?
C192 C240 C241 109.5(10) . . ?
H24A C240 H24B 108.2 . . ?
C241 C240 H24A 109.8 . . ?
C241 C240 H24B 109.8 . . ?
C240 C241 H24C 109.5 . . ?
C240 C241 H24D 109.5 . . ?
C240 C241 H24E 109.5 . . ?
H24C C241 H24D 109.5 . . ?
H24C C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?

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
Al1 C31 C32 C33 73.7(4) . . . . ?
Al1 C31 C32 C34 -166.9(3) . . . . ?
Al1 C31 C32A C33A 149.4(9) . . . . ?
Al1 C31 C32A C34A -88.1(10) . . . . ?
Al1 C35 C36 C37 159.2(2) . . . . ?
Al1 C35 C36 C38 -75.4(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C7 C8 -134.4(4) . . . . ?
C1 C2 C7 C8A 125.1(8) . . . . ?
C1 C6 C9 C10 113.8(3) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C1 C6 C9 -179.2(3) . . . . ?
C2 C1 N1 Al1 104.9(2) . . . . ?
C2 C1 N1 C11 -69.4(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C2 C7 C8 45.6(5) . . . . ?
C3 C2 C7 C8A -54.9(9) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C9 179.2(3) . . . . ?
C5 C6 C9 C10 -66.6(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C1 C2 C7 179.3(3) . . . . ?
C6 C1 N1 Al1 -70.1(3) . . . . ?
C6 C1 N1 C11 115.6(3) . . . . ?
C7 C2 C3 C4 -179.8(3) . . . . ?
C11 C12 C13 C14 177.7(3) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C11 C18 C19 C20 -160.2(3) . . . . ?
C11 C18 C19 N2 17.5(5) . . . . ?
C12 C11 C18 C19 162.2(3) . . . . ?
C12 C11 N1 Al1 165.3(2) . . . . ?
C12 C11 N1 C1 -20.2(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C12 C17 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C12 -0.4(5) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
C18 C11 C12 C13 -45.1(4) . . . . ?
C18 C11 C12 C17 131.5(3) . . . . ?
C18 C11 N1 Al1 -15.7(4) . . . . ?
C18 C11 N1 C1 158.7(3) . . . . ?
C18 C19 N2 Al1 14.3(3) . . . . ?
C18 C19 N2 C21 -167.9(2) . . . . ?
C20 C19 N2 Al1 -168.1(2) . . . . ?
C20 C19 N2 C21 9.6(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C21 C22 C27 C28 -89.8(14) . . . . ?
C21 C22 C27 C28A -118.4(7) . . . . ?
C21 C26 C29 C30 -143.6(3) . . . . ?
C22 C21 C26 C25 2.4(4) . . . . ?
C22 C21 C26 C29 -175.1(3) . . . . ?
C22 C21 N2 Al1 -90.7(2) . . . . ?
C22 C21 N2 C19 91.6(3) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C22 C27 C28 88.7(14) . . . . ?
C23 C22 C27 C28A 60.1(7) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C24 C25 C26 C29 176.8(3) . . . . ?
C25 C26 C29 C30 39.0(4) . . . . ?
C26 C21 C22 C23 -2.3(4) . . . . ?
C26 C21 C22 C27 176.3(3) . . . . ?
C26 C21 N2 Al1 85.1(3) . . . . ?
C26 C21 N2 C19 -92.7(3) . . . . ?
C27 C22 C23 C24 -178.2(3) . . . . ?
N1 C1 C2 C3 -175.7(3) . . . . ?
N1 C1 C2 C7 4.4(4) . . . . ?
N1 C1 C6 C5 176.2(3) . . . . ?
N1 C1 C6 C9 -4.3(4) . . . . ?
N1 C11 C12 C13 133.9(3) . . . . ?
N1 C11 C12 C17 -49.5(4) . . . . ?
N1 C11 C18 C19 -16.8(5) . . . . ?
N2 C21 C22 C23 173.5(2) . . . . ?
N2 C21 C22 C27 -8.0(4) . . . . ?
N2 C21 C26 C25 -173.3(2) . . . . ?
N2 C21 C26 C29 9.2(4) . . . . ?
Al2 C69 C70 C71 -70.7(3) . . . . ?
Al2 C69 C70 C72 164.5(3) . . . . ?
Al2 C73 C74 C75 74.7(4) . . . . ?
Al2 C73 C74 C76 -160.9(3) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C39 C40 C45 C46 134.9(3) . . . . ?
C39 C44 C47 C48 -114.9(4) . . . . ?
C40 C39 C44 C43 -2.1(5) . . . . ?
C40 C39 C44 C47 177.7(3) . . . . ?
C40 C39 N3 Al2 -104.3(3) . . . . ?
C40 C39 N3 C49 69.5(3) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C41 C40 C45 C46 -44.4(4) . . . . ?
C41 C42 C43 C44 1.2(6) . . . . ?
C42 C43 C44 C39 0.9(5) . . . . ?
C42 C43 C44 C47 -178.9(3) . . . . ?
C43 C44 C47 C48 64.9(4) . . . . ?
C44 C39 C40 C41 1.2(4) . . . . ?
C44 C39 C40 C45 -178.0(3) . . . . ?
C44 C39 N3 Al2 70.9(3) . . . . ?
C44 C39 N3 C49 -115.4(3) . . . . ?
C45 C40 C41 C42 -179.8(3) . . . . ?
C49 C50 C51 C52 -177.4(3) . . . . ?
C49 C50 C55 C54 177.1(3) . . . . ?
C49 C56 C57 C58 161.1(3) . . . . ?
C49 C56 C57 N4 -16.4(5) . . . . ?
C50 C49 C56 C57 -163.4(3) . . . . ?
C50 C49 N3 Al2 -165.8(2) . . . . ?
C50 C49 N3 C39 20.4(4) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C50 C55 C54 0.3(5) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C52 C53 C54 C55 -0.9(6) . . . . ?
C53 C54 C55 C50 0.5(5) . . . . ?
C55 C50 C51 C52 -0.6(5) . . . . ?
C56 C49 C50 C51 48.1(4) . . . . ?
C56 C49 C50 C55 -128.7(3) . . . . ?
C56 C49 N3 Al2 15.2(4) . . . . ?
C56 C49 N3 C39 -158.7(3) . . . . ?
C56 C57 N4 Al2 -13.7(4) . . . . ?
C56 C57 N4 C59 167.5(3) . . . . ?
C58 C57 N4 Al2 168.9(2) . . . . ?
C58 C57 N4 C59 -9.9(4) . . . . ?
C59 C60 C61 C62 -0.4(4) . . . . ?
C59 C60 C65 C66 116.8(4) . . . . ?
C59 C64 C67 C68 146.5(4) . . . . ?
C60 C59 C64 C63 -3.2(4) . . . . ?
C60 C59 C64 C67 173.8(3) . . . . ?
C60 C59 N4 Al2 90.9(2) . . . . ?
C60 C59 N4 C57 -90.3(3) . . . . ?
C60 C61 C62 C63 -2.3(4) . . . . ?
C61 C60 C65 C66 -61.3(4) . . . . ?
C61 C62 C63 C64 2.3(5) . . . . ?
C62 C63 C64 C59 0.4(4) . . . . ?
C62 C63 C64 C67 -176.7(3) . . . . ?
C63 C64 C67 C68 -36.5(5) . . . . ?
C64 C59 C60 C61 3.3(4) . . . . ?
C64 C59 C60 C65 -174.9(3) . . . . ?
C64 C59 N4 Al2 -84.7(3) . . . . ?
C64 C59 N4 C57 94.2(3) . . . . ?
C65 C60 C61 C62 177.7(3) . . . . ?
N3 C39 C40 C41 176.3(3) . . . . ?
N3 C39 C40 C45 -2.9(4) . . . . ?
N3 C39 C44 C43 -177.2(3) . . . . ?
N3 C39 C44 C47 2.6(4) . . . . ?
N3 C49 C50 C51 -131.0(3) . . . . ?
N3 C49 C50 C55 52.2(4) . . . . ?
N3 C49 C56 C57 15.6(5) . . . . ?
N4 C59 C60 C61 -172.3(2) . . . . ?
N4 C59 C60 C65 9.6(4) . . . . ?
N4 C59 C64 C63 172.2(2) . . . . ?
N4 C59 C64 C67 -10.7(4) . . . . ?
Al3 C107 C108 C109 161.8(4) . . . . ?
Al3 C107 C108 C110 -73.9(4) . . . . ?
Al3 C111 C112 C113 149.2(7) . . . . ?
Al3 C111 C112 C114 -90.6(7) . . . . ?
Al3 C111 C229 C230 -162.8(6) . . . . ?
Al3 C111 C229 C231 70.8(8) . . . . ?
C77 C78 C79 C80 -1.9(8) . . . . ?
C77 C78 C83 C84 113.4(6) . . . . ?
C77 C82 C85 C86 -151.7(8) . . . . ?
C77 C78A C79A C80A -3(2) . . . . ?
C77 C78A C83A C84A -124.0(12) . . . . ?
C77 C82A C85A C86A -138(2) . . . . ?
C78 C77 C82 C81 -3.9(9) . . . . ?
C78 C77 C82 C85 176.6(6) . . . . ?
C78 C77 N5 Al3 -77.4(4) . . . . ?
C78 C77 N5 C87 110.0(4) . . . . ?
C78 C79 C80 C81 -0.5(9) . . . . ?
C79 C78 C83 C84 -67.4(7) . . . . ?
C79 C80 C81 C82 0.7(11) . . . . ?
C80 C81 C82 C77 1.5(11) . . . . ?
C80 C81 C82 C85 -179.0(7) . . . . ?
C81 C82 C85 C86 28.8(11) . . . . ?
C82 C77 C78 C79 4.1(7) . . . . ?
C82 C77 C78 C83 -176.7(6) . . . . ?
C82 C77 N5 Al3 96.5(5) . . . . ?
C82 C77 N5 C87 -76.1(5) . . . . ?
C83 C78 C79 C80 178.9(6) . . . . ?
C87 C88 C89 C90 -177.9(11) . . . . ?
C87 C88 C93 C92 177.1(9) . . . . ?
C87 C94 C95 C96 -160.0(3) . . . . ?
C87 C94 C95 N6 17.3(5) . . . . ?
C87 C88A C89A C90A -179.8(18) . . . . ?
C87 C88A C93A C92A 179.4(15) . . . . ?
C88 C87 C94 C95 158.0(5) . . . . ?
C88 C87 N5 Al3 171.7(5) . . . . ?
C88 C87 N5 C77 -15.6(6) . . . . ?
C88 C89 C90 C91 0.8(17) . . . . ?
C89 C88 C93 C92 -0.2(16) . . . . ?
C89 C90 C91 C92 -0.4(14) . . . . ?
C90 C91 C92 C93 -0.4(11) . . . . ?
C91 C92 C93 C88 0.7(12) . . . . ?
C93 C88 C89 C90 -0.5(18) . . . . ?
C94 C87 C88 C89 121.3(10) . . . . ?
C94 C87 C88 C93 -56.0(13) . . . . ?
C94 C87 N5 Al3 -12.0(4) . . . . ?
C94 C87 N5 C77 160.6(3) . . . . ?
C94 C87 C88A C89A 128.0(18) . . . . ?
C94 C87 C88A C93A -47(2) . . . . ?
C94 C95 N6 Al3 14.0(4) . . . . ?
C94 C95 N6 C97 -165.5(3) . . . . ?
C96 C95 N6 Al3 -168.8(2) . . . . ?
C96 C95 N6 C97 11.7(4) . . . . ?
C97 C98 C99 C100 -0.8(4) . . . . ?
C97 C98 C103 C104 -149.9(3) . . . . ?
C97 C102 C105 C106 -125.9(4) . . . . ?
C98 C97 C102 C101 -4.0(4) . . . . ?
C98 C97 C102 C105 174.1(3) . . . . ?
C98 C97 N6 Al3 79.8(3) . . . . ?
C98 C97 N6 C95 -100.7(3) . . . . ?
C98 C99 C100 C101 -1.9(5) . . . . ?
C99 C98 C103 C104 33.2(5) . . . . ?
C99 C100 C101 C102 1.6(5) . . . . ?
C100 C101 C102 C97 1.3(4) . . . . ?
C100 C101 C102 C105 -176.9(3) . . . . ?
C101 C102 C105 C106 52.2(5) . . . . ?
C102 C97 C98 C99 3.7(4) . . . . ?
C102 C97 C98 C103 -173.2(3) . . . . ?
C102 C97 N6 Al3 -95.6(3) . . . . ?
C102 C97 N6 C95 83.9(3) . . . . ?
C103 C98 C99 C100 176.2(3) . . . . ?
N5 C77 C78 C79 177.9(4) . . . . ?
N5 C77 C78 C83 -2.9(7) . . . . ?
N5 C77 C82 C81 -177.8(6) . . . . ?
N5 C77 C82 C85 2.7(9) . . . . ?
N5 C77 C78A C79A 172.5(10) . . . . ?
N5 C77 C78A C83A -5.9(12) . . . . ?
N5 C77 C82A C81A -169.7(17) . . . . ?
N5 C77 C82A C85A 4(2) . . . . ?
N5 C87 C88 C89 -62.2(13) . . . . ?
N5 C87 C88 C93 120.5(10) . . . . ?
N5 C87 C94 C95 -18.4(5) . . . . ?
N5 C87 C88A C89A -45(2) . . . . ?
N5 C87 C88A C93A 140.0(15) . . . . ?
N6 C97 C98 C99 -171.5(2) . . . . ?
N6 C97 C98 C103 11.5(4) . . . . ?
N6 C97 C102 C101 171.3(2) . . . . ?
N6 C97 C102 C105 -10.6(4) . . . . ?
Al4 C145 C146 C147 -159.0(3) . . . . ?
Al4 C145 C146 C148 75.7(4) . . . . ?
Al4 C149 C150 C151 -73.3(5) . . . . ?
Al4 C149 C150 C152 166.3(4) . . . . ?
Al4 C149 C237 C238 -150.6(9) . . . . ?
Al4 C149 C237 C239 89.2(11) . . . . ?
C115 C116 C117 C118 1.3(5) . . . . ?
C115 C116 C121 C122 -115.9(3) . . . . ?
C115 C120 C123 C124 136.9(3) . . . . ?
C116 C115 C120 C119 1.0(4) . . . . ?
C116 C115 C120 C123 -179.3(3) . . . . ?
C116 C115 N7 Al4 71.9(3) . . . . ?
C116 C115 N7 C125 -114.6(3) . . . . ?
C116 C117 C118 C119 -0.5(5) . . . . ?
C117 C116 C121 C122 64.5(4) . . . . ?
C117 C118 C119 C120 -0.2(5) . . . . ?
C118 C119 C120 C115 -0.1(5) . . . . ?
C118 C119 C120 C123 -179.8(3) . . . . ?
C119 C120 C123 C124 -43.4(4) . . . . ?
C120 C115 C116 C117 -1.6(4) . . . . ?
C120 C115 C116 C121 178.9(3) . . . . ?
C120 C115 N7 Al4 -103.5(3) . . . . ?
C120 C115 N7 C125 70.0(3) . . . . ?
C121 C116 C117 C118 -179.1(3) . . . . ?
C125 C126 C127 C128 177.4(3) . . . . ?
C125 C126 C131 C130 -178.4(3) . . . . ?
C125 C132 C133 C134 160.4(3) . . . . ?
C125 C132 C133 N8 -17.3(4) . . . . ?
C126 C125 C132 C133 -162.7(3) . . . . ?
C126 C125 N7 Al4 -166.3(2) . . . . ?
C126 C125 N7 C115 20.1(4) . . . . ?
C126 C127 C128 C129 0.7(5) . . . . ?
C127 C126 C131 C130 -1.7(5) . . . . ?
C127 C128 C129 C130 -1.0(5) . . . . ?
C128 C129 C130 C131 0.0(6) . . . . ?
C129 C130 C131 C126 1.4(6) . . . . ?
C131 C126 C127 C128 0.7(5) . . . . ?
C132 C125 C126 C127 -129.2(3) . . . . ?
C132 C125 C126 C131 47.4(4) . . . . ?
C132 C125 N7 Al4 14.3(4) . . . . ?
C132 C125 N7 C115 -159.3(3) . . . . ?
C132 C133 N8 Al4 -13.4(3) . . . . ?
C132 C133 N8 C135 167.4(2) . . . . ?
C134 C133 N8 Al4 169.02(19) . . . . ?
C134 C133 N8 C135 -10.2(3) . . . . ?
C135 C136 C141 C142 141.0(8) . . . . ?
C135 C136 C137 C138 0.8(5) . . . . ?
C135 C136 C232 C233 -172(2) . . . . ?
C135 C140 C143 C144 120.2(3) . . . . ?
C136 C135 C140 C139 2.9(4) . . . . ?
C136 C135 C140 C143 -175.5(3) . . . . ?
C136 C135 N8 Al4 -84.5(3) . . . . ?
C136 C135 N8 C133 94.7(3) . . . . ?
C136 C137 C138 C139 1.5(5) . . . . ?
C141 C136 C137 C138 -173.3(5) . . . . ?
C137 C136 C141 C142 -45.2(11) . . . . ?
C137 C136 C232 C233 21(4) . . . . ?
C137 C138 C139 C140 -1.7(5) . . . . ?
C138 C139 C140 C135 -0.5(4) . . . . ?
C138 C139 C140 C143 177.9(3) . . . . ?
C139 C140 C143 C144 -58.2(4) . . . . ?
C140 C135 C136 C141 170.9(5) . . . . ?
C140 C135 C136 C137 -3.0(4) . . . . ?
C140 C135 C136 C232 -170.4(15) . . . . ?
C140 C135 N8 Al4 91.2(3) . . . . ?
C140 C135 N8 C133 -89.6(3) . . . . ?
N7 C115 C116 C117 -177.0(3) . . . . ?
N7 C115 C116 C121 3.4(4) . . . . ?
N7 C115 C120 C119 176.3(3) . . . . ?
N7 C115 C120 C123 -4.0(4) . . . . ?
N7 C125 C126 C127 51.3(4) . . . . ?
N7 C125 C126 C131 -132.0(3) . . . . ?
N7 C125 C132 C133 16.8(4) . . . . ?
N8 C135 C136 C141 -13.5(6) . . . . ?
N8 C135 C136 C137 172.6(3) . . . . ?
N8 C135 C136 C232 5.2(15) . . . . ?
N8 C135 C140 C139 -172.8(2) . . . . ?
N8 C135 C140 C143 8.8(4) . . . . ?
Al5 C183 C184 C185 160.6(2) . . . . ?
Al5 C183 C184 C186 -76.1(3) . . . . ?
Al5 C187 C188 C189 -82.4(4) . . . . ?
Al5 C187 C188 C190 153.6(3) . . . . ?
Al5 C187 C234 C235 -134.0(12) . . . . ?
Al5 C187 C234 C236 16.9(19) . . . . ?
C153 C154 C155 C156 -0.8(5) . . . . ?
C153 C154 C159 C160 117.6(3) . . . . ?
C153 C158 C161 C162 -136.7(3) . . . . ?
C154 C153 C158 C157 -0.4(4) . . . . ?
C154 C153 C158 C161 178.7(3) . . . . ?
C154 C153 N9 Al5 -69.1(3) . . . . ?
C154 C153 N9 C163 116.7(3) . . . . ?
C154 C155 C156 C157 -0.2(5) . . . . ?
C155 C154 C159 C160 -63.6(4) . . . . ?
C155 C156 C157 C158 0.9(5) . . . . ?
C156 C157 C158 C153 -0.6(4) . . . . ?
C156 C157 C158 C161 -179.7(3) . . . . ?
C157 C158 C161 C162 42.4(4) . . . . ?
C158 C153 C154 C155 1.1(4) . . . . ?
C158 C153 C154 C159 179.9(3) . . . . ?
C158 C153 N9 Al5 105.7(3) . . . . ?
C158 C153 N9 C163 -68.4(3) . . . . ?
C159 C154 C155 C156 -179.7(3) . . . . ?
C163 C164 C165 C166 -177.9(3) . . . . ?
C163 C164 C169 C168 178.0(3) . . . . ?
C163 C170 C171 C172 -159.1(3) . . . . ?
C163 C170 C171 N10 18.1(5) . . . . ?
C164 C163 C170 C171 162.6(3) . . . . ?
C164 C163 N9 Al5 164.7(2) . . . . ?
C164 C163 N9 C153 -21.0(4) . . . . ?
C164 C165 C166 C167 -0.4(5) . . . . ?
C165 C164 C169 C168 0.7(5) . . . . ?
C165 C166 C167 C168 1.5(6) . . . . ?
C166 C167 C168 C169 -1.5(6) . . . . ?
C167 C168 C169 C164 0.4(6) . . . . ?
C169 C164 C165 C166 -0.7(5) . . . . ?
C170 C163 C164 C165 131.2(3) . . . . ?
C170 C163 C164 C169 -46.0(4) . . . . ?
C170 C163 N9 Al5 -16.2(4) . . . . ?
C170 C163 N9 C153 158.1(3) . . . . ?
C170 C171 N10 Al5 13.3(4) . . . . ?
C170 C171 N10 C173 -168.5(2) . . . . ?
C172 C171 N10 Al5 -169.6(2) . . . . ?
C172 C171 N10 C173 8.7(4) . . . . ?
C173 C174 C175 C176 0.0(4) . . . . ?
C173 C174 C179 C180 -142.4(3) . . . . ?
C173 C178 C181 C182 -119.4(3) . . . . ?
C174 C173 C178 C177 -3.1(4) . . . . ?
C174 C173 C178 C181 175.4(3) . . . . ?
C174 C173 N10 Al5 83.7(3) . . . . ?
C174 C173 N10 C171 -94.6(3) . . . . ?
C174 C175 C176 C177 -2.3(5) . . . . ?
C175 C174 C179 C180 40.7(4) . . . . ?
C175 C176 C177 C178 1.8(5) . . . . ?
C176 C177 C178 C173 0.8(4) . . . . ?
C176 C177 C178 C181 -177.8(3) . . . . ?
C177 C178 C181 C182 59.1(4) . . . . ?
C178 C173 C174 C175 2.7(4) . . . . ?
C178 C173 C174 C179 -174.2(3) . . . . ?
C178 C173 N10 Al5 -92.0(3) . . . . ?
C178 C173 N10 C171 89.7(3) . . . . ?
C179 C174 C175 C176 177.0(3) . . . . ?
N9 C153 C154 C155 175.9(2) . . . . ?
N9 C153 C154 C159 -5.3(4) . . . . ?
N9 C153 C158 C157 -175.2(2) . . . . ?
N9 C153 C158 C161 3.9(4) . . . . ?
N9 C163 C164 C165 -49.6(4) . . . . ?
N9 C163 C164 C169 133.2(3) . . . . ?
N9 C163 C170 C171 -16.5(5) . . . . ?
N10 C173 C174 C175 -172.9(2) . . . . ?
N10 C173 C174 C179 10.2(4) . . . . ?
N10 C173 C178 C177 172.5(2) . . . . ?
N10 C173 C178 C181 -8.9(4) . . . . ?
Al6 C221 C222 C223 -162.6(3) . . . . ?
Al6 C221 C222 C224 72.7(4) . . . . ?
Al6 C225 C226 C227 81.5(4) . . . . ?
Al6 C225 C226 C228 -157.1(3) . . . . ?
C191 C192 C197 C198 -117.3(5) . . . . ?
C191 C192 C193 C194 1.0(6) . . . . ?
C191 C192 C240 C241 140.3(14) . . . . ?
C191 C196 C199 C200 149.2(3) . . . . ?
C192 C191 C196 C195 0.8(5) . . . . ?
C192 C191 C196 C199 -179.1(3) . . . . ?
C192 C191 N11 Al6 75.6(3) . . . . ?
C192 C191 N11 C201 -112.5(4) . . . . ?
C192 C193 C194 C195 -0.1(6) . . . . ?
C197 C192 C193 C194 177.7(5) . . . . ?
C193 C192 C197 C198 66.1(7) . . . . ?
C193 C192 C240 C241 -62(2) . . . . ?
C193 C194 C195 C196 -0.5(5) . . . . ?
C194 C195 C196 C191 0.2(5) . . . . ?
C194 C195 C196 C199 -180.0(3) . . . . ?
C195 C196 C199 C200 -30.6(5) . . . . ?
C196 C191 C192 C197 -178.0(5) . . . . ?
C196 C191 C192 C193 -1.3(5) . . . . ?
C196 C191 C192 C240 156.0(12) . . . . ?
C196 C191 N11 Al6 -99.3(3) . . . . ?
C196 C191 N11 C201 72.6(4) . . . . ?
C201 C202 C203 C204 173(2) . . . . ?
C201 C202 C207 C206 -175.9(18) . . . . ?
C201 C208 C209 C210 161.0(3) . . . . ?
C201 C208 C209 N12 -16.8(5) . . . . ?
C201 C242 C243 C244 178.8(8) . . . . ?
C201 C242 C247 C246 -179.8(7) . . . . ?
C202 C201 C208 C209 -169.6(11) . . . . ?
C202 C201 N11 Al6 -160.5(11) . . . . ?
C202 C201 N11 C191 27.6(12) . . . . ?
C202 C203 C204 C205 -7(3) . . . . ?
C203 C202 C207 C206 -15(4) . . . . ?
C203 C204 C205 C206 2(3) . . . . ?
C204 C205 C206 C207 -4(3) . . . . ?
C205 C206 C207 C202 11(3) . . . . ?
C207 C202 C203 C204 13(4) . . . . ?
C208 C201 C202 C203 -119(2) . . . . ?
C208 C201 C202 C207 41(3) . . . . ?
C208 C201 N11 Al6 13.1(4) . . . . ?
C208 C201 N11 C191 -158.9(3) . . . . ?
C208 C201 C242 C243 -124.2(8) . . . . ?
C208 C201 C242 C247 58.5(11) . . . . ?
C208 C209 N12 Al6 -13.7(4) . . . . ?
C208 C209 N12 C211 165.4(2) . . . . ?
C210 C209 N12 Al6 168.5(2) . . . . ?
C210 C209 N12 C211 -12.3(4) . . . . ?
C211 C212 C213 C214 0.6(5) . . . . ?
C211 C212 C217 C218 144.7(3) . . . . ?
C211 C216 C219 C220 124.9(3) . . . . ?
C212 C211 C216 C215 3.8(4) . . . . ?
C212 C211 C216 C219 -174.2(3) . . . . ?
C212 C211 N12 Al6 -79.2(3) . . . . ?
C212 C211 N12 C209 101.6(3) . . . . ?
C212 C213 C214 C215 1.8(5) . . . . ?
C213 C212 C217 C218 -38.9(4) . . . . ?
C213 C214 C215 C216 -1.5(5) . . . . ?
C214 C215 C216 C211 -1.3(5) . . . . ?
C214 C215 C216 C219 176.8(3) . . . . ?
C215 C216 C219 C220 -53.1(4) . . . . ?
C216 C211 C212 C213 -3.4(4) . . . . ?
C216 C211 C212 C217 173.1(3) . . . . ?
C216 C211 N12 Al6 95.8(3) . . . . ?
C216 C211 N12 C209 -83.3(3) . . . . ?
C217 C212 C213 C214 -175.9(3) . . . . ?
N11 C191 C192 C197 7.2(6) . . . . ?
N11 C191 C192 C193 -176.1(3) . . . . ?
N11 C191 C192 C240 -18.8(13) . . . . ?
N11 C191 C196 C195 175.6(3) . . . . ?
N11 C191 C196 C199 -4.2(5) . . . . ?
N11 C201 C202 C203 55(3) . . . . ?
N11 C201 C202 C207 -145(2) . . . . ?
N11 C201 C208 C209 17.3(5) . . . . ?
N11 C201 C242 C243 57.3(11) . . . . ?
N11 C201 C242 C247 -120.0(9) . . . . ?
N12 C211 C212 C213 171.5(2) . . . . ?
N12 C211 C212 C217 -11.9(4) . . . . ?
N12 C211 C216 C215 -171.3(2) . . . . ?
N12 C211 C216 C219 10.8(4) . . . . ?
C242 C201 C208 C209 -161.3(5) . . . . ?
C242 C201 N11 Al6 -168.5(4) . . . . ?
C242 C201 N11 C191 19.5(6) . . . . ?
C242 C243 C244 C245 2.9(12) . . . . ?
C243 C242 C247 C246 2.8(13) . . . . ?
C243 C244 C245 C246 -1.0(9) . . . . ?
C244 C245 C246 C247 0.1(8) . . . . ?
C245 C246 C247 C242 -1.1(10) . . . . ?
C247 C242 C243 C244 -3.8(14) . . . . ?
C78A C77 N5 Al3 -66.3(7) . . . . ?
C78A C77 N5 C87 121.1(7) . . . . ?
C78A C77 C82A C81A 3(2) . . . . ?
C78A C77 C82A C85A 176.0(13) . . . . ?
C78A C79A C80A C81A 1(3) . . . . ?
C79A C78A C83A C84A 57.6(15) . . . . ?
C79A C80A C81A C82A 2(3) . . . . ?
C80A C81A C82A C77 -4(3) . . . . ?
C80A C81A C82A C85A -177.7(18) . . . . ?
C81A C82A C85A C86A 35(3) . . . . ?
C82A C77 N5 Al3 105.7(12) . . . . ?
C82A C77 N5 C87 -67.0(12) . . . . ?
C82A C77 C78A C79A 0.8(15) . . . . ?
C82A C77 C78A C83A -177.6(14) . . . . ?
C83A C78A C79A C80A 175.7(13) . . . . ?
C88A C87 C94 C95 168.7(8) . . . . ?
C88A C87 N5 Al3 160.7(9) . . . . ?
C88A C87 N5 C77 -26.6(10) . . . . ?
C88A C89A C90A C91A 4(3) . . . . ?
C89A C88A C93A C92A 5(3) . . . . ?
C89A C90A C91A C92A -2(2) . . . . ?
C90A C91A C92A C93A 1(2) . . . . ?
C91A C92A C93A C88A -3(2) . . . . ?
C93A C88A C89A C90A -5(3) . . . . ?
C232 C136 C137 C138 167.4(15) . . . . ?
C240 C192 C193 C194 -158.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.766
# start Validation Reply Form
_vrf_PLAT910_exp_572_auto        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         85 Note
RESPONSE: The missing FCF reflections below theta(min) were caused by
 the high beamstop theta(min) limit set.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
