# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_31_auto
_database_code_depnum_ccdc_archive 'CCDC 2530566'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H28 Al N3'
_chemical_formula_sum            'C18 H28 Al N3'
_chemical_formula_weight         313.41
_chemical_melting_point          ?
_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/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                   8.9210(3)
_cell_length_b                   13.7230(5)
_cell_length_c                   15.0501(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.582(3)
_cell_angle_gamma                90
_cell_volume                     1842.38(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.8690
_cell_measurement_theta_min      3.5240
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95991
_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    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13933
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.116
_diffrn_reflns_theta_min         3.524
_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 0.997
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  66.00   0.50    3.15    --   -7.12  38.00  30.00  132
  2  ω    -16.00  14.00   0.50    3.15    --    3.21 -99.00  30.00   60
  3  ω    -16.00  10.00   0.50    3.15    --    3.21 -99.00 -60.00   52
  4  ω    -57.00   6.00   0.50    3.15    --   -7.12 -38.00 -90.00  126
  5  ω    -28.00   6.00   0.50    3.15    --   -7.12 -38.00-180.00   68
;
_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      0.0247181000
_diffrn_orient_matrix_UB_12      0.0353326000
_diffrn_orient_matrix_UB_13      0.0312915000
_diffrn_orient_matrix_UB_21      -0.0004571000
_diffrn_orient_matrix_UB_22      -0.0358744000
_diffrn_orient_matrix_UB_23      0.0339096000
_diffrn_orient_matrix_UB_31      0.0755697000
_diffrn_orient_matrix_UB_32      -0.0117362000
_diffrn_orient_matrix_UB_33      -0.0095478000
_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                3564
_reflns_number_total             4671
_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         0.277
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.070
_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)+(0.0594P)²+0.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1190
_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:
 C5(H5A,H5B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C3(H3), C9(H9), C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50497(4) 0.44904(3) 0.75278(3) 0.02831(12) Uani 1 1 d . . . . .
N1 N 0.69012(11) 0.49187(8) 0.78541(7) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.52189(12) 0.34171(8) 0.82719(8) 0.0312(3) Uani 1 1 d . . . . .
N3 N 0.34286(11) 0.52752(8) 0.80778(8) 0.0293(2) Uani 1 1 d . . . . .
C7 C 0.82946(14) 0.64594(9) 0.79903(9) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.78907(13) 0.56266(9) 0.74935(8) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.65460(14) 0.34738(9) 0.87527(9) 0.0281(3) Uani 1 1 d . . . . .
C11 C 0.85204(14) 0.54893(9) 0.66444(9) 0.0272(3) Uani 1 1 d . . . . .
C8 C 0.92744(15) 0.71389(10) 0.76278(10) 0.0329(3) Uani 1 1 d . . . . .
H8 H 0.954337 0.770020 0.796275 0.039 Uiso 1 1 calc R U . . .
C10 C 0.94832(15) 0.61931(11) 0.63069(9) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.988766 0.610700 0.573077 0.040 Uiso 1 1 calc R U . . .
C3 C 0.65342(17) 0.27973(10) 0.94216(10) 0.0356(3) Uani 1 1 d . . . . .
H3 H 0.731441 0.267846 0.984199 0.043 Uiso 1 1 calc R U . . .
C5 C 0.76455(15) 0.42431(10) 0.84744(10) 0.0320(3) Uani 1 1 d . . . . .
H5A H 0.801446 0.460348 0.900283 0.038 Uiso 1 1 calc R U . . .
H5B H 0.851517 0.393464 0.818317 0.038 Uiso 1 1 calc R U . . .
C9 C 0.98629(15) 0.70109(11) 0.67883(10) 0.0352(3) Uani 1 1 d . . . . .
H9 H 1.052262 0.748303 0.654685 0.042 Uiso 1 1 calc R U . . .
C1 C 0.43687(16) 0.26961(10) 0.86648(11) 0.0380(3) Uani 1 1 d . . . . .
H1 H 0.339597 0.250055 0.847396 0.046 Uiso 1 1 calc R U . . .
C12 C 0.76985(16) 0.66454(12) 0.89143(9) 0.0366(3) Uani 1 1 d . . . . .
H12A H 0.695053 0.613761 0.905737 0.044 Uiso 1 1 calc R U . . .
H12B H 0.718040 0.728333 0.891966 0.044 Uiso 1 1 calc R U . . .
C2 C 0.51392(17) 0.23088(11) 0.93676(11) 0.0397(4) Uani 1 1 d . . . . .
H2 H 0.480238 0.180496 0.974973 0.048 Uiso 1 1 calc R U . . .
C14 C 0.82078(17) 0.45987(11) 0.60752(10) 0.0352(3) Uani 1 1 d . . . . .
H14A H 0.762864 0.412103 0.642545 0.042 Uiso 1 1 calc R U . . .
H14B H 0.917142 0.429056 0.591492 0.042 Uiso 1 1 calc R U . . .
C18 C 0.35282(17) 0.52543(12) 0.90626(10) 0.0403(3) Uani 1 1 d . . . . .
H18A H 0.347349 0.457828 0.926973 0.060 Uiso 1 1 calc R U . . .
H18B H 0.269542 0.562783 0.931127 0.060 Uiso 1 1 calc R U . . .
H18C H 0.448127 0.554283 0.925707 0.060 Uiso 1 1 calc R U . . .
C17 C 0.19554(15) 0.48675(13) 0.77982(12) 0.0431(4) Uani 1 1 d . . . . .
H17A H 0.188564 0.486094 0.714799 0.065 Uiso 1 1 calc R U . . .
H17B H 0.114899 0.527159 0.803789 0.065 Uiso 1 1 calc R U . . .
H17C H 0.185950 0.420096 0.802436 0.065 Uiso 1 1 calc R U . . .
C16 C 0.35410(18) 0.63045(12) 0.77735(13) 0.0483(4) Uani 1 1 d . . . . .
H16A H 0.451335 0.657377 0.795706 0.072 Uiso 1 1 calc R U . . .
H16B H 0.273493 0.668876 0.803876 0.072 Uiso 1 1 calc R U . . .
H16C H 0.344879 0.632853 0.712449 0.072 Uiso 1 1 calc R U . . .
C15 C 0.73396(19) 0.48420(13) 0.52306(11) 0.0461(4) Uani 1 1 d . . . . .
H15A H 0.722926 0.425331 0.486720 0.069 Uiso 1 1 calc R U . . .
H15B H 0.788348 0.533885 0.489501 0.069 Uiso 1 1 calc R U . . .
H15C H 0.634593 0.509081 0.538475 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8923(2) 0.66454(17) 0.96320(11) 0.0563(5) Uani 1 1 d . . . . .
H13A H 0.965662 0.715586 0.950229 0.084 Uiso 1 1 calc R U . . .
H13B H 0.942376 0.600993 0.964179 0.084 Uiso 1 1 calc R U . . .
H13C H 0.847216 0.677023 1.021220 0.084 Uiso 1 1 calc R U . . .
H H 0.4476(19) 0.4404(13) 0.6582(11) 0.048(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
Al1 N1 1.8162(11) . ?
Al1 N2 1.8555(13) . ?
Al1 N3 1.9902(12) . ?
Al1 H 1.513(17) . ?
N1 C6 1.4238(16) . ?
N1 C5 1.4695(17) . ?
N2 C4 1.3834(17) . ?
N2 C1 1.3830(18) . ?
N3 C18 1.4842(19) . ?
N3 C17 1.4853(18) . ?
N3 C16 1.4885(18) . ?
C7 C6 1.4105(18) . ?
C7 C8 1.3931(19) . ?
C7 C12 1.5156(19) . ?
C6 C11 1.4137(18) . ?
C4 C3 1.3695(19) . ?
C4 C5 1.5035(18) . ?
C11 C10 1.3920(19) . ?
C11 C14 1.5167(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.415(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.363(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(2) . ?
C2 H2 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 91.46(5) . . ?
N1 Al1 N3 112.03(5) . . ?
N1 Al1 H 125.3(6) . . ?
N2 Al1 N3 103.51(5) . . ?
N2 Al1 H 122.0(7) . . ?
N3 Al1 H 101.2(7) . . ?
C6 N1 Al1 133.11(8) . . ?
C6 N1 C5 113.25(10) . . ?
C5 N1 Al1 111.80(8) . . ?
C4 N2 Al1 109.57(9) . . ?
C1 N2 Al1 141.65(10) . . ?
C1 N2 C4 106.66(12) . . ?
C18 N3 Al1 111.62(9) . . ?
C18 N3 C17 108.62(11) . . ?
C18 N3 C16 108.79(13) . . ?
C17 N3 Al1 108.84(9) . . ?
C17 N3 C16 109.42(12) . . ?
C16 N3 Al1 109.52(9) . . ?
C6 C7 C12 122.19(12) . . ?
C8 C7 C6 119.52(12) . . ?
C8 C7 C12 118.29(12) . . ?
C7 C6 N1 120.45(11) . . ?
C7 C6 C11 119.04(11) . . ?
C11 C6 N1 120.48(11) . . ?
N2 C4 C5 116.81(12) . . ?
C3 C4 N2 109.47(12) . . ?
C3 C4 C5 133.68(13) . . ?
C6 C11 C14 123.06(12) . . ?
C10 C11 C6 119.32(12) . . ?
C10 C11 C14 117.62(12) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.18(13) . . ?
C9 C8 H8 119.4 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.55(13) . . ?
C9 C10 H10 119.2 . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 106.99(13) . . ?
C2 C3 H3 126.5 . . ?
N1 C5 C4 109.15(11) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.36(13) . . ?
C10 C9 H9 120.3 . . ?
N2 C1 H1 125.2 . . ?
C2 C1 N2 109.65(13) . . ?
C2 C1 H1 125.2 . . ?
C7 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C7 C12 C13 113.18(12) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C3 C2 H2 126.4 . . ?
C1 C2 C3 107.21(13) . . ?
C1 C2 H2 126.4 . . ?
C11 C14 H14A 109.1 . . ?
C11 C14 H14B 109.1 . . ?
C11 C14 C15 112.63(12) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
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 . . ?

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 117.03(12) . . . . ?
Al1 N1 C6 C11 -65.04(16) . . . . ?
Al1 N1 C5 C4 -8.27(14) . . . . ?
Al1 N2 C4 C3 167.99(9) . . . . ?
Al1 N2 C4 C5 -10.32(15) . . . . ?
Al1 N2 C1 C2 -160.65(13) . . . . ?
N1 Al1 N2 C4 4.27(9) . . . . ?
N1 Al1 N2 C1 164.31(16) . . . . ?
N1 C6 C11 C10 179.93(11) . . . . ?
N1 C6 C11 C14 -0.55(19) . . . . ?
N2 Al1 N1 C6 165.73(12) . . . . ?
N2 Al1 N1 C5 2.62(10) . . . . ?
N2 C4 C3 C2 -0.95(16) . . . . ?
N2 C4 C5 N1 12.34(17) . . . . ?
N2 C1 C2 C3 -0.31(17) . . . . ?
N3 Al1 N1 C6 -89.06(12) . . . . ?
N3 Al1 N1 C5 107.82(9) . . . . ?
N3 Al1 N2 C4 -108.81(9) . . . . ?
N3 Al1 N2 C1 51.23(17) . . . . ?
C7 C6 C11 C10 -2.11(18) . . . . ?
C7 C6 C11 C14 177.41(12) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C6 N1 C5 C4 -174.93(11) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C12 C13 116.06(16) . . . . ?
C6 C11 C10 C9 1.4(2) . . . . ?
C6 C11 C14 C15 113.89(15) . . . . ?
C4 N2 C1 C2 -0.26(16) . . . . ?
C4 C3 C2 C1 0.77(16) . . . . ?
C11 C10 C9 C8 -0.1(2) . . . . ?
C8 C7 C6 N1 179.46(11) . . . . ?
C8 C7 C6 C11 1.49(18) . . . . ?
C8 C7 C12 C13 -63.87(18) . . . . ?
C10 C11 C14 C15 -66.59(17) . . . . ?
C3 C4 C5 N1 -165.46(15) . . . . ?
C5 N1 C6 C7 -80.04(14) . . . . ?
C5 N1 C6 C11 97.90(14) . . . . ?
C5 C4 C3 C2 176.97(14) . . . . ?
C1 N2 C4 C3 0.76(15) . . . . ?
C1 N2 C4 C5 -177.55(12) . . . . ?
C12 C7 C6 N1 -0.48(18) . . . . ?
C12 C7 C6 C11 -178.44(12) . . . . ?
C12 C7 C8 C9 179.79(13) . . . . ?
C14 C11 C10 C9 -178.14(13) . . . . ?

_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# 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_4629_auto
_database_code_depnum_ccdc_archive 'CCDC 2530565'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C32 H39 Al N4), C32 H38 Al N4'
_chemical_formula_sum            'C128 H155 Al4 N16'
_chemical_formula_weight         2025.59
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H ON 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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.8865(11)
_cell_length_b                   23.9071(12)
_cell_length_c                   21.3992(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.880(5)
_cell_angle_gamma                90
_cell_volume                     11629.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16613
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6100
_cell_measurement_theta_min      2.2260
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.140a (Rigaku Oxford Diffraction, 2024)
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    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.104
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  42.00   0.50    2.08    --    3.33  91.00-136.00  136
  2  ω    -15.00  12.00   0.50    2.08    --    3.33 -99.00-180.00   54
  3  ω     -6.00  36.00   0.50    2.08    --    3.33 -99.00 -30.00   84
  4  ω    -33.00   7.00   0.50    2.08    --    3.33 -91.00 109.00   80
  5  ω     -9.00  74.00   0.50    2.08    --    3.33  38.00 120.00  166
;
_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      0.0090554000
_diffrn_orient_matrix_UB_12      -0.0263915000
_diffrn_orient_matrix_UB_13      -0.0085668000
_diffrn_orient_matrix_UB_21      0.0295134000
_diffrn_orient_matrix_UB_22      0.0061878000
_diffrn_orient_matrix_UB_23      0.0184250000
_diffrn_orient_matrix_UB_31      -0.0046877000
_diffrn_orient_matrix_UB_32      -0.0120056000
_diffrn_orient_matrix_UB_33      0.0282916000
_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                8633
_reflns_number_total             11859
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11859
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.101
_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)+(0.1138P)²+40.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H68A,H68B} of C68, {H28A,H28B} of C28, {H63A,H63B,H63} of
  C63, {H13A,H13B} of C13, {H47A,H47B} of C47, All C(H,H,H,H) groups
 At 1.5 times of:
  {H64A,H64B,H64C} of C64, {H34A,H34B,H34C} of C34, {H50A,H50B,H50C} of C50,
  {H35A,H35B,H35C} of C35, {H51A,H51B,H51C} of C51, {H15A,H15B,H15C} of C15,
  {H16A,H16B,H16C} of C16, {H65A,H65B,H65C} of C65, {H31A,H31B,H31C} of C31,
  {H66A,H66B,H66C} of C66, {H71A,H71B,H71C} of C71, {H32A,H32B,H32C} of C32,
  {H29A,H29B,H29C} of C29, {H69A,H69B,H69C} of C69, {H48A,H48B,H48C} of C48,
  {H12A,H12B,H12C} of C12, {H67A,H67B} of C67, {H70A,H70B} of C70
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H70A(0.5) H70B(0.5) H33C(0.5) H33D(0.5) H33A(0.5) H33B(0.5)
 H67A(0.5) H67B(0.5) H14A(0.75) H14B(0.75) H14C(0.25) H14D(0.25) H30A(0.5)
 H30B(0.5) H30C(0.5) H30D(0.5) H49A(0.75) H49B(0.75) H49C(0.25) H49D(0.25)
 H63A(0.5) H63B(0.5) H63(0.5) C15(0.75) H15A(0.75) H15B(0.75) H15C(0.75)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C51(0.75) H51A(0.75) H51B(0.75)
 H51C(0.75) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C50(0.25) H50A(0.25) H50B(0.25) H50C(0.25) C16(0.25) H16A(0.25)
 H16B(0.25) H16C(0.25) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C71(0.5)
 H71A(0.5) H71B(0.5) H71C(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33C,H33D), C33(H33A,H33B), C13(H13A,H13B), C47(H47A,H47B), C14(H14A,
 H14B), C14(H14C,H14D), C30(H30A,H30B), C30(H30C,H30D), C68(H68A,H68B),
 C28(H28A,H28B), C49(H49A,H49B), C49(H49C,H49D), C63(H63A,H63B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C56(H56), C21(H21), C40(H40), C17(H17), C52(H52), C1(H1), C54(H54),
 C36(H36), C2(H2), C37(H37), C3(H3), C38(H38), C53(H53), C19(H19), C18(H18),
 C10(H10), C45(H45), C8(H8), C9(H9), C44(H44), C43(H43), C24(H24), C61(H61),
 C26(H26), C25(H25), C63(H63), C59(H59), C60(H60)
4.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C12(H12A,H12B,H12C), C48(H48A,H48B,H48C), C29(H29A,H29B,
 H29C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C64(H64A,
 H64B,H64C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C16(H16A,H16B,H16C),
 C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C71(H71A,H71B,
 H71C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.23849(5) 0.43753(5) 0.24756(5) 0.0339(3) Uani 1 1 d . . . . .
Al3 Al 0.500000 0.19439(7) 0.250000 0.0336(3) Uani 1 2 d S T P T .
Al2 Al 0.000000 0.17218(7) 0.250000 0.0366(4) Uani 1 2 d S T P . .
N2 N 0.26054(13) 0.47670(15) 0.17488(14) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.29834(13) 0.39629(14) 0.32067(14) 0.0371(7) Uani 1 1 d . . . . .
N7 N 0.44271(14) 0.15371(13) 0.17473(14) 0.0376(7) Uani 1 1 d . . . . .
N8 N 0.43557(14) 0.17965(14) 0.28945(15) 0.0388(7) Uani 1 1 d . . . . .
N1 N 0.26698(14) 0.51003(14) 0.29159(15) 0.0399(7) Uani 1 1 d . . . . .
N6 N 0.08536(14) 0.18564(15) 0.29712(15) 0.0432(8) Uani 1 1 d . . . . .
N5 N 0.02292(15) 0.21368(14) 0.17935(15) 0.0409(7) Uani 1 1 d . . . . .
N3 N 0.23879(14) 0.36342(14) 0.20346(15) 0.0412(7) Uani 1 1 d . . . . .
C4 C 0.28760(16) 0.54626(17) 0.25375(19) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.28308(16) 0.52592(18) 0.19076(19) 0.0421(9) Uani 1 1 d . . . . .
H5 H 0.296150 0.547624 0.160737 0.050 Uiso 1 1 calc R U . . .
C55 C 0.38923(16) 0.14951(17) 0.24863(19) 0.0394(8) Uani 1 1 d . . . . .
C56 C 0.39508(17) 0.13677(16) 0.18725(19) 0.0401(9) Uani 1 1 d . . . . .
H56 H 0.365449 0.116448 0.155548 0.048 Uiso 1 1 calc R U . . .
C21 C 0.30870(17) 0.34520(18) 0.30519(19) 0.0418(9) Uani 1 1 d . . . . .
H21 H 0.336415 0.322084 0.335597 0.050 Uiso 1 1 calc R U . . .
C70 C 0.500000 0.2770(2) 0.250000 0.0414(12) Uani 1 2 d S T P . .
H70A H 0.504(5) 0.284(5) 0.204(5) 0.062 Uiso 0.5 1 d . U P A 2
H70B H 0.542(5) 0.290(4) 0.277(5) 0.062 Uiso 0.5 1 d . U P B 2
C20 C 0.27776(18) 0.32576(17) 0.2427(2) 0.0427(9) Uani 1 1 d . . . . .
C40 C 0.07781(19) 0.22926(17) 0.1967(2) 0.0445(9) Uani 1 1 d . . . . .
H40 H 0.093128 0.249172 0.167199 0.053 Uiso 1 1 calc R U . . .
C39 C 0.11383(19) 0.21586(18) 0.2604(2) 0.0463(10) Uani 1 1 d . . . . .
C57 C 0.44803(18) 0.1438(2) 0.11025(19) 0.0477(10) Uani 1 1 d . . . . .
C17 C 0.2116(2) 0.3358(2) 0.1472(2) 0.0518(11) Uani 1 1 d . . . . .
H17 H 0.181997 0.351468 0.111082 0.062 Uiso 1 1 calc R U . . .
C52 C 0.42031(18) 0.1901(2) 0.3439(2) 0.0473(10) Uani 1 1 d . . . . .
H52 H 0.443638 0.210721 0.380672 0.057 Uiso 1 1 calc R U . . .
C33 C 0.15561(16) 0.43879(19) 0.2479(2) 0.0433(9) Uani 1 1 d . . . . .
H33C H 0.156599 0.441629 0.294360 0.052 Uiso 0.5 1 calc R U P C 2
H33D H 0.138192 0.474088 0.226335 0.052 Uiso 0.5 1 calc R U P C 2
H33A H 0.131056 0.440526 0.201304 0.052 Uiso 0.5 1 calc R U P D 1
H33B H 0.148037 0.401828 0.264536 0.052 Uiso 0.5 1 calc R U P D 1
C6 C 0.25254(18) 0.45611(19) 0.10901(18) 0.0436(9) Uani 1 1 d . . . . .
C41 C -0.01419(19) 0.22406(18) 0.11322(19) 0.0457(10) Uani 1 1 d . . . . .
C67 C 0.000000 0.0894(3) 0.250000 0.0498(14) Uani 1 2 d S T P . .
H67A H -0.027(5) 0.084(5) 0.200(6) 0.075 Uiso 0.5 1 d . U P E 2
H67B H -0.038(5) 0.083(5) 0.266(6) 0.075 Uiso 0.5 1 d . U P F 2
C22 C 0.32701(18) 0.41658(19) 0.38655(19) 0.0461(10) Uani 1 1 d . . . . .
C11 C 0.2971(2) 0.4251(2) 0.0968(2) 0.0537(11) Uani 1 1 d . . . . .
C42 C -0.0481(2) 0.2728(2) 0.1003(2) 0.0522(11) Uani 1 1 d . . . . .
C1 C 0.27181(19) 0.53792(19) 0.3478(2) 0.0488(10) Uani 1 1 d . . . . .
H1 H 0.259855 0.523560 0.383075 0.059 Uiso 1 1 calc R U . . .
C54 C 0.34581(18) 0.1409(2) 0.2785(2) 0.0507(11) Uani 1 1 d . . . . .
H54 H 0.309841 0.121227 0.260816 0.061 Uiso 1 1 calc R U . . .
C36 C 0.12727(19) 0.1735(2) 0.3540(2) 0.0522(11) Uani 1 1 d . . . . .
H36 H 0.120812 0.152688 0.388974 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2965(2) 0.5903(2) 0.3472(2) 0.0539(11) Uani 1 1 d . . . . .
H2 H 0.304742 0.617270 0.381431 0.065 Uiso 1 1 calc R U . . .
C46 C -0.01824(19) 0.1837(2) 0.06458(19) 0.0484(10) Uani 1 1 d . . . . .
C37 C 0.1810(2) 0.1955(2) 0.3544(2) 0.0639(14) Uani 1 1 d . . . . .
H37 H 0.217002 0.192622 0.389072 0.077 Uiso 1 1 calc R U . . .
C3 C 0.30698(19) 0.5959(2) 0.2872(2) 0.0526(11) Uani 1 1 d . . . . .
H3 H 0.323836 0.627133 0.272162 0.063 Uiso 1 1 calc R U . . .
C38 C 0.1727(2) 0.2226(2) 0.2950(2) 0.0606(13) Uani 1 1 d . . . . .
H38 H 0.201536 0.241876 0.280905 0.073 Uiso 1 1 calc R U . . .
C7 C 0.19883(19) 0.46586(19) 0.06088(19) 0.0472(10) Uani 1 1 d . . . . .
C53 C 0.36558(19) 0.1667(2) 0.3391(2) 0.0533(11) Uani 1 1 d . . . . .
H53 H 0.345746 0.168132 0.371351 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2751(2) 0.2750(2) 0.2095(2) 0.0608(12) Uani 1 1 d . . . . .
H19 H 0.297763 0.242378 0.225158 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3799(2) 0.4457(2) 0.3984(2) 0.0601(13) Uani 1 1 d . . . . .
C18 C 0.2326(3) 0.2820(2) 0.1491(2) 0.0637(13) Uani 1 1 d . . . . .
H18 H 0.220249 0.254761 0.115398 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1507(2) 0.5016(2) 0.0725(2) 0.0564(12) Uani 1 1 d . . . . .
H13A H 0.112271 0.482908 0.052753 0.068 Uiso 1 1 calc R U . . .
H13B H 0.157160 0.504738 0.120328 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2994(2) 0.4101(2) 0.4343(2) 0.0564(12) Uani 1 1 d . . . . .
C47 C 0.0191(2) 0.1319(2) 0.0764(2) 0.0583(12) Uani 1 1 d . . . . .
H47A H -0.006656 0.098840 0.062050 0.070 Uiso 1 1 calc R U . . .
H47B H 0.039366 0.128077 0.124026 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2866(3) 0.4031(2) 0.0330(2) 0.0647(14) Uani 1 1 d . . . . .
H10 H 0.316559 0.382316 0.022764 0.078 Uiso 1 1 calc R U . . .
C45 C -0.0579(2) 0.1932(2) 0.0019(2) 0.0610(13) Uani 1 1 d . . . . .
H45 H -0.060928 0.166448 -0.031848 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1906(2) 0.4429(2) -0.0016(2) 0.0603(13) Uani 1 1 d . . . . .
H8 H 0.154700 0.449220 -0.035450 0.072 Uiso 1 1 calc R U . . .
C58 C 0.4274(2) 0.1851(2) 0.0620(2) 0.0581(12) Uani 1 1 d . . . . .
C9 C 0.2335(3) 0.4115(2) -0.0145(2) 0.0637(13) Uani 1 1 d . . . . .
H9 H 0.226611 0.395369 -0.056760 0.076 Uiso 1 1 calc R U . . .
C44 C -0.0918(2) 0.2396(3) -0.0113(2) 0.0665(14) Uani 1 1 d . . . . .
H44 H -0.119114 0.244714 -0.053785 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3546(2) 0.4152(3) 0.1504(2) 0.0714(16) Uani 1 1 d . . . . .
H14A H 0.370400 0.451804 0.169476 0.086 Uiso 0.75 1 calc R U P G 1
H14B H 0.346431 0.392960 0.185695 0.086 Uiso 0.75 1 calc R U P G 1
H14C H 0.344288 0.411478 0.191668 0.086 Uiso 0.25 1 calc R U P H 2
H14D H 0.368427 0.377886 0.141534 0.086 Uiso 0.25 1 calc R U P H 2
C43 C -0.0869(2) 0.2799(2) 0.0368(3) 0.0657(14) Uani 1 1 d . . . . .
H43 H -0.110195 0.312844 0.026474 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4091(2) 0.4522(3) 0.3452(3) 0.0756(16) Uani 1 1 d . . . . .
H30A H 0.433325 0.486550 0.355242 0.091 Uiso 0.5 1 calc R U P I 1
H30B H 0.377407 0.459268 0.303534 0.091 Uiso 0.5 1 calc R U P I 1
H30C H 0.410150 0.415343 0.324452 0.091 Uiso 0.5 1 calc R U P J 2
H30D H 0.385194 0.477768 0.310877 0.091 Uiso 0.5 1 calc R U P J 2
C68 C 0.3977(3) 0.2373(2) 0.0731(3) 0.0734(16) Uani 1 1 d . . . . .
H68A H 0.408890 0.268170 0.048498 0.088 Uiso 1 1 calc R U . . .
H68B H 0.412209 0.246821 0.120328 0.088 Uiso 1 1 calc R U . . .
C62 C 0.4753(2) 0.0951(3) 0.0987(3) 0.0691(15) Uani 1 1 d . . . . .
C28 C 0.2423(2) 0.3781(3) 0.4220(2) 0.0684(15) Uani 1 1 d . . . . .
H28A H 0.217129 0.397621 0.444133 0.082 Uiso 1 1 calc R U . . .
H28B H 0.221304 0.378047 0.374239 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4051(3) 0.4680(2) 0.4615(3) 0.0821(19) Uani 1 1 d . . . . .
H24 H 0.441287 0.487737 0.471501 0.099 Uiso 1 1 calc R U . . .
C49 C -0.0416(3) 0.3152(2) 0.1549(3) 0.0726(15) Uani 1 1 d . . . . .
H49A H -0.051703 0.296883 0.191530 0.087 Uiso 0.75 1 calc R U P K 1
H49B H 0.000057 0.327015 0.171593 0.087 Uiso 0.75 1 calc R U P K 1
H49C H -0.080258 0.334115 0.145270 0.087 Uiso 0.25 1 calc R U P L 2
H49D H -0.036572 0.293236 0.195468 0.087 Uiso 0.25 1 calc R U P L 2
C69 C 0.3319(3) 0.2332(3) 0.0525(3) 0.092(2) Uani 1 1 d . . . . .
H69A H 0.317305 0.220630 0.006721 0.138 Uiso 1 1 calc R U . . .
H69B H 0.315253 0.269962 0.056520 0.138 Uiso 1 1 calc R U . . .
H69C H 0.320204 0.206293 0.080698 0.138 Uiso 1 1 calc R U . . .
C61 C 0.4808(3) 0.0887(4) 0.0350(4) 0.098(3) Uani 1 1 d . . . . .
H61 H 0.498732 0.055824 0.024988 0.118 Uiso 1 1 calc R U . . .
C12 C 0.1485(3) 0.5593(3) 0.0437(3) 0.0801(16) Uani 1 1 d . . . . .
H12A H 0.145140 0.556392 -0.003019 0.120 Uiso 1 1 calc R U . . .
H12B H 0.184599 0.579615 0.066740 0.120 Uiso 1 1 calc R U . . .
H12C H 0.114419 0.579552 0.048567 0.120 Uiso 1 1 calc R U . . .
C26 C 0.3255(3) 0.4332(3) 0.4966(2) 0.0807(18) Uani 1 1 d . . . . .
H26 H 0.306926 0.429320 0.529730 0.097 Uiso 1 1 calc R U . . .
C48 C 0.0644(3) 0.1328(3) 0.0402(3) 0.0835(18) Uani 1 1 d . . . . .
H48A H 0.044705 0.138270 -0.006853 0.125 Uiso 1 1 calc R U . . .
H48B H 0.085844 0.097257 0.047038 0.125 Uiso 1 1 calc R U . . .
H48C H 0.092125 0.163572 0.056897 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3773(4) 0.4612(3) 0.5097(3) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.394850 0.476400 0.552282 0.115 Uiso 1 1 calc R U . . .
C63 C 0.4973(3) 0.0517(3) 0.1527(3) 0.088(2) Uani 1 1 d . . . . .
H63A H 0.514605 0.072123 0.194429 0.106 Uiso 0.5 1 calc R U P M 1
H63B H 0.529704 0.030889 0.143494 0.106 Uiso 0.5 1 calc R U P M 1
H63 H 0.506662 0.059330 0.198347 0.106 Uiso 0.5 1 calc R U P N 2
C59 C 0.4353(3) 0.1761(4) 0.0002(3) 0.090(2) Uani 1 1 d . . . . .
H59 H 0.422425 0.203837 -0.032898 0.108 Uiso 1 1 calc R U . . .
C29 C 0.2510(3) 0.3186(3) 0.4459(3) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.272620 0.297899 0.421105 0.144 Uiso 1 1 calc R U . . .
H29B H 0.212633 0.300946 0.439537 0.144 Uiso 1 1 calc R U . . .
H29C H 0.273503 0.318131 0.492688 0.144 Uiso 1 1 calc R U . . .
C60 C 0.4606(3) 0.1294(5) -0.0131(3) 0.107(3) Uani 1 1 d . . . . .
H60 H 0.464713 0.124158 -0.055465 0.128 Uiso 1 1 calc R U . . .
C15 C 0.3975(4) 0.3879(6) 0.1307(6) 0.125(4) Uani 0.75 1 d . . P O 1
H15A H 0.387257 0.348273 0.123323 0.187 Uiso 0.75 1 calc R U P O 1
H15B H 0.435502 0.391542 0.164942 0.187 Uiso 0.75 1 calc R U P O 1
H15C H 0.400036 0.404733 0.089890 0.187 Uiso 0.75 1 calc R U P O 1
C35 C 0.1145(4) 0.3946(5) 0.2186(6) 0.071(3) Uani 0.5 1 d . . P P 2
H35A H 0.107245 0.394377 0.170969 0.106 Uiso 0.5 1 calc R U P P 2
H35B H 0.077391 0.400935 0.228068 0.106 Uiso 0.5 1 calc R U P P 2
H35C H 0.131054 0.358453 0.236942 0.106 Uiso 0.5 1 calc R U P P 2
C51 C -0.0769(5) 0.3631(4) 0.1359(6) 0.117(4) Uani 0.75 1 d . . P Q 1
H51A H -0.071888 0.378295 0.095446 0.176 Uiso 0.75 1 calc R U P Q 1
H51B H -0.065146 0.391251 0.170777 0.176 Uiso 0.75 1 calc R U P Q 1
H51C H -0.118235 0.353051 0.128278 0.176 Uiso 0.75 1 calc R U P Q 1
C64 C 0.4515(7) 0.0054(6) 0.1655(8) 0.105(5) Uani 0.5 1 d . . P R 1
H64A H 0.421518 0.024464 0.180440 0.158 Uiso 0.5 1 calc R U P R 1
H64B H 0.473023 -0.021159 0.199162 0.158 Uiso 0.5 1 calc R U P R 1
H64C H 0.432380 -0.014678 0.124602 0.158 Uiso 0.5 1 calc R U P R 1
C34 C 0.1322(4) 0.4794(4) 0.2818(5) 0.061(2) Uani 0.5 1 d . . P P 1
H34A H 0.157554 0.482088 0.327457 0.092 Uiso 0.5 1 calc R U P P 1
H34B H 0.092538 0.468204 0.281056 0.092 Uiso 0.5 1 calc R U P P 1
H34C H 0.130471 0.515854 0.260366 0.092 Uiso 0.5 1 calc R U P P 1
C50 C 0.0037(10) 0.3608(6) 0.1730(9) 0.056(5) Uani 0.25 1 d . . P Q 2
H50A H 0.041019 0.345403 0.200938 0.084 Uiso 0.25 1 calc R U P Q 2
H50B H -0.009618 0.390358 0.196877 0.084 Uiso 0.25 1 calc R U P Q 2
H50C H 0.009324 0.376474 0.133032 0.084 Uiso 0.25 1 calc R U P Q 2
C16 C 0.4049(6) 0.4509(8) 0.1656(9) 0.048(4) Uani 0.25 1 d . U P O 2
H16A H 0.413866 0.460252 0.125076 0.072 Uiso 0.25 1 calc R U P O 2
H16B H 0.438656 0.431583 0.195808 0.072 Uiso 0.25 1 calc R U P O 2
H16C H 0.396793 0.485234 0.186194 0.072 Uiso 0.25 1 calc R U P O 2
C65 C 0.5017(8) -0.0006(5) 0.1265(7) 0.097(4) Uani 0.5 1 d . . P R 2
H65A H 0.462543 -0.017435 0.109826 0.146 Uiso 0.5 1 calc R U P R 2
H65B H 0.527126 -0.024653 0.160608 0.146 Uiso 0.5 1 calc R U P R 2
H65C H 0.518683 0.003377 0.090396 0.146 Uiso 0.5 1 calc R U P R 2
C32 C 0.4490(6) 0.4046(8) 0.3312(8) 0.108(5) Uani 0.5 1 d . . P S 1
H32A H 0.484648 0.401022 0.368854 0.162 Uiso 0.5 1 calc R U P S 1
H32B H 0.459801 0.413981 0.291881 0.162 Uiso 0.5 1 calc R U P S 1
H32C H 0.427354 0.369151 0.324307 0.162 Uiso 0.5 1 calc R U P S 1
C31 C 0.4665(5) 0.4732(7) 0.3693(7) 0.093(4) Uani 0.5 1 d . . P S 2
H31A H 0.465562 0.510239 0.388641 0.140 Uiso 0.5 1 calc R U P S 2
H31B H 0.483538 0.476333 0.333213 0.140 Uiso 0.5 1 calc R U P S 2
H31C H 0.490464 0.447834 0.402853 0.140 Uiso 0.5 1 calc R U P S 2
C71 C 0.4623(5) 0.3097(4) 0.2819(6) 0.063(3) Uani 0.5 1 d . . P T 1
H71A H 0.421153 0.298428 0.262982 0.095 Uiso 0.5 1 calc R U P T 1
H71B H 0.466172 0.349762 0.274356 0.095 Uiso 0.5 1 calc R U P T 1
H71C H 0.475189 0.302245 0.329243 0.095 Uiso 0.5 1 calc R U P T 1
C66 C 0.0489(5) 0.0545(4) 0.2770(6) 0.064(3) Uani 0.5 1 d . . P . .
H66A H 0.080249 0.064339 0.258304 0.097 Uiso 0.5 1 calc R U P . .
H66B H 0.037359 0.015442 0.266685 0.097 Uiso 0.5 1 calc R U P . .
H66C H 0.063035 0.059519 0.324719 0.097 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 2.019(3) . ?
Al1 N4 2.022(3) . ?
Al1 N1 1.990(4) . ?
Al1 N3 2.008(4) . ?
Al1 C33 1.982(4) . ?
Al3 N7 2.015(3) 2_655 ?
Al3 N7 2.015(3) . ?
Al3 N8 2.001(3) 2_655 ?
Al3 N8 2.001(3) . ?
Al3 C70 1.975(6) . ?
Al2 N6 2.004(3) 2 ?
Al2 N6 2.004(3) . ?
Al2 N5 2.019(3) . ?
Al2 N5 2.019(3) 2 ?
Al2 C67 1.979(6) . ?
N2 C5 1.295(5) . ?
N2 C6 1.449(5) . ?
N4 C21 1.309(5) . ?
N4 C22 1.449(5) . ?
N7 C56 1.310(5) . ?
N7 C57 1.444(5) . ?
N8 C55 1.383(5) . ?
N8 C52 1.347(5) . ?
N1 C4 1.376(5) . ?
N1 C1 1.348(5) . ?
N6 C39 1.389(5) . ?
N6 C36 1.349(5) . ?
N5 C40 1.302(5) . ?
N5 C41 1.442(5) . ?
N3 C20 1.379(5) . ?
N3 C17 1.352(5) . ?
C4 C5 1.406(6) . ?
C4 C3 1.390(6) . ?
C5 H5 0.9500 . ?
C55 C56 1.396(6) . ?
C55 C54 1.391(6) . ?
C56 H56 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.395(6) . ?
C70 H70A 1.03(11) 2_655 ?
C70 H70A 1.03(11) . ?
C70 H70B 1.04(10) . ?
C70 C71 1.505(11) . ?
C70 C71 1.505(11) 2_655 ?
C20 C19 1.397(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.407(6) . ?
C39 C38 1.384(6) . ?
C57 C58 1.404(7) . ?
C57 C62 1.392(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(6) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.448(11) . ?
C33 C34 1.426(10) . ?
C6 C11 1.386(6) . ?
C6 C7 1.396(6) . ?
C41 C42 1.398(6) . ?
C41 C46 1.401(6) . ?
C67 H67A 1.07(12) . ?
C67 H67A 1.07(12) 2 ?
C67 H67B 1.08(12) . ?
C67 H67B 1.08(12) 2 ?
C67 C66 1.406(11) . ?
C67 C66 1.406(11) 2 ?
C22 C23 1.397(6) . ?
C22 C27 1.385(6) . ?
C11 C10 1.412(6) . ?
C11 C14 1.513(7) . ?
C42 C43 1.400(6) . ?
C42 C49 1.519(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C46 C47 1.501(7) . ?
C46 C45 1.402(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(7) . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C7 C13 1.513(7) . ?
C7 C8 1.403(6) . ?
C53 H53 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.387(7) . ?
C23 C30 1.515(8) . ?
C23 C24 1.403(7) . ?
C18 H18 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.507(8) . ?
C27 C28 1.515(8) . ?
C27 C26 1.399(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.514(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.353(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(8) . ?
C58 C68 1.490(8) . ?
C58 C59 1.409(7) . ?
C9 H9 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.389(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.385(10) . ?
C14 C16 1.428(17) . ?
C43 H43 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C32 1.570(16) . ?
C30 C31 1.402(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.499(8) . ?
C62 C61 1.416(8) . ?
C62 C63 1.523(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.504(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C51 1.404(10) . ?
C49 C50 1.50(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.393(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.358(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63 0.9500 . ?
C63 C64 1.636(17) . ?
C63 C65 1.388(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.340(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60 H60 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
N2 Al1 N4 122.16(13) . . ?
N1 Al1 N2 80.13(14) . . ?
N1 Al1 N4 90.03(14) . . ?
N1 Al1 N3 160.15(15) . . ?
N3 Al1 N2 90.45(14) . . ?
N3 Al1 N4 80.20(14) . . ?
C33 Al1 N2 119.52(15) . . ?
C33 Al1 N4 118.32(15) . . ?
C33 Al1 N1 100.48(17) . . ?
C33 Al1 N3 99.36(17) . . ?
N7 Al3 N7 122.3(2) . 2_655 ?
N8 Al3 N7 89.96(13) . 2_655 ?
N8 Al3 N7 80.25(13) . . ?
N8 Al3 N7 80.25(13) 2_655 2_655 ?
N8 Al3 N7 89.96(13) 2_655 . ?
N8 Al3 N8 159.7(2) . 2_655 ?
C70 Al3 N7 118.86(10) . . ?
C70 Al3 N7 118.86(10) . 2_655 ?
C70 Al3 N8 100.15(11) . . ?
C70 Al3 N8 100.15(11) . 2_655 ?
N6 Al2 N6 161.5(2) 2 . ?
N6 Al2 N5 80.21(14) . . ?
N6 Al2 N5 90.71(14) . 2 ?
N6 Al2 N5 80.21(14) 2 2 ?
N6 Al2 N5 90.71(14) 2 . ?
N5 Al2 N5 121.2(2) 2 . ?
C67 Al2 N6 99.24(11) . 2 ?
C67 Al2 N6 99.24(11) . . ?
C67 Al2 N5 119.42(10) . . ?
C67 Al2 N5 119.42(10) . 2 ?
C5 N2 Al1 113.9(3) . . ?
C5 N2 C6 118.9(3) . . ?
C6 N2 Al1 127.1(3) . . ?
C21 N4 Al1 113.8(3) . . ?
C21 N4 C22 119.3(3) . . ?
C22 N4 Al1 126.9(3) . . ?
C56 N7 Al3 113.9(2) . . ?
C56 N7 C57 118.8(3) . . ?
C57 N7 Al3 127.3(3) . . ?
C55 N8 Al3 113.3(2) . . ?
C52 N8 Al3 141.2(3) . . ?
C52 N8 C55 105.5(3) . . ?
C4 N1 Al1 113.7(2) . . ?
C1 N1 Al1 140.9(3) . . ?
C1 N1 C4 105.4(3) . . ?
C39 N6 Al2 113.5(3) . . ?
C36 N6 Al2 141.1(3) . . ?
C36 N6 C39 105.4(4) . . ?
C40 N5 Al2 114.0(3) . . ?
C40 N5 C41 119.5(3) . . ?
C41 N5 Al2 126.4(3) . . ?
C20 N3 Al1 112.9(3) . . ?
C17 N3 Al1 141.2(3) . . ?
C17 N3 C20 105.8(4) . . ?
N1 C4 C5 114.3(4) . . ?
N1 C4 C3 110.9(4) . . ?
C3 C4 C5 134.8(4) . . ?
N2 C5 C4 118.0(4) . . ?
N2 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N8 C55 C56 114.6(3) . . ?
N8 C55 C54 110.6(4) . . ?
C54 C55 C56 134.8(4) . . ?
N7 C56 C55 118.0(3) . . ?
N7 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
N4 C21 H21 121.0 . . ?
N4 C21 C20 117.9(4) . . ?
C20 C21 H21 121.0 . . ?
Al3 C70 H70A 100(6) . . ?
Al3 C70 H70A 100(6) . 2_655 ?
Al3 C70 H70B 107(6) . . ?
H70A C70 H70B 97(7) . . ?
C71 C70 Al3 121.3(4) . . ?
C71 C70 Al3 121.3(4) 2_655 . ?
C71 C70 H70A 126(6) 2_655 2_655 ?
C71 C70 H70A 40(6) . 2_655 ?
C71 C70 C71 117.4(9) 2_655 . ?
N3 C20 C21 115.2(4) . . ?
N3 C20 C19 110.0(4) . . ?
C21 C20 C19 134.8(4) . . ?
N5 C40 H40 120.8 . . ?
N5 C40 C39 118.3(4) . . ?
C39 C40 H40 120.8 . . ?
N6 C39 C40 114.0(4) . . ?
C38 C39 N6 110.7(4) . . ?
C38 C39 C40 135.2(4) . . ?
C58 C57 N7 118.2(4) . . ?
C62 C57 N7 119.4(4) . . ?
C62 C57 C58 122.3(4) . . ?
N3 C17 H17 124.5 . . ?
N3 C17 C18 111.0(4) . . ?
C18 C17 H17 124.5 . . ?
N8 C52 H52 124.5 . . ?
N8 C52 C53 110.9(4) . . ?
C53 C52 H52 124.5 . . ?
Al1 C33 H33C 106.8 . . ?
Al1 C33 H33D 106.8 . . ?
Al1 C33 H33A 106.3 . . ?
Al1 C33 H33B 106.3 . . ?
H33C C33 H33D 106.6 . . ?
H33A C33 H33B 106.4 . . ?
C35 C33 Al1 122.2(5) . . ?
C35 C33 H33C 106.8 . . ?
C35 C33 H33D 106.8 . . ?
C34 C33 Al1 124.1(5) . . ?
C34 C33 H33A 106.3 . . ?
C34 C33 H33B 106.3 . . ?
C11 C6 N2 119.0(4) . . ?
C11 C6 C7 122.4(4) . . ?
C7 C6 N2 118.5(4) . . ?
C42 C41 N5 118.8(4) . . ?
C42 C41 C46 121.6(4) . . ?
C46 C41 N5 119.5(4) . . ?
Al2 C67 H67A 97(6) . . ?
Al2 C67 H67A 97(6) . 2 ?
Al2 C67 H67B 98(6) . 2 ?
Al2 C67 H67B 98(6) . . ?
H67A C67 H67B 89(8) . . ?
C66 C67 Al2 126.4(5) 2 . ?
C66 C67 Al2 126.4(5) . . ?
C66 C67 H67A 120(6) . . ?
C66 C67 H67A 49(6) 2 . ?
C66 C67 H67A 120(6) 2 2 ?
C66 C67 H67A 49(6) . 2 ?
C66 C67 H67B 118(6) 2 2 ?
C66 C67 H67B 51(6) . 2 ?
C66 C67 H67B 118(6) . . ?
C66 C67 H67B 51(6) 2 . ?
C66 C67 C66 107.2(10) 2 . ?
C23 C22 N4 118.4(4) . . ?
C27 C22 N4 119.4(4) . . ?
C27 C22 C23 122.1(4) . . ?
C6 C11 C10 117.5(4) . . ?
C6 C11 C14 120.8(4) . . ?
C10 C11 C14 121.7(4) . . ?
C41 C42 C43 117.6(5) . . ?
C41 C42 C49 119.2(4) . . ?
C43 C42 C49 123.1(5) . . ?
N1 C1 H1 124.5 . . ?
N1 C1 C2 111.0(4) . . ?
C2 C1 H1 124.5 . . ?
C55 C54 H54 127.0 . . ?
C53 C54 C55 106.1(4) . . ?
C53 C54 H54 127.0 . . ?
N6 C36 H36 124.7 . . ?
N6 C36 C37 110.7(4) . . ?
C37 C36 H36 124.7 . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.1(4) . . ?
C3 C2 H2 126.5 . . ?
C41 C46 C47 122.8(4) . . ?
C41 C46 C45 118.2(4) . . ?
C45 C46 C47 119.0(4) . . ?
C36 C37 H37 126.2 . . ?
C36 C37 C38 107.5(4) . . ?
C38 C37 H37 126.2 . . ?
C4 C3 H3 127.2 . . ?
C2 C3 C4 105.5(4) . . ?
C2 C3 H3 127.2 . . ?
C39 C38 C37 105.7(4) . . ?
C39 C38 H38 127.1 . . ?
C37 C38 H38 127.1 . . ?
C6 C7 C13 123.1(4) . . ?
C6 C7 C8 117.7(4) . . ?
C8 C7 C13 119.1(4) . . ?
C52 C53 H53 126.6 . . ?
C54 C53 C52 106.9(4) . . ?
C54 C53 H53 126.6 . . ?
C20 C19 H19 127.0 . . ?
C18 C19 C20 105.9(4) . . ?
C18 C19 H19 127.0 . . ?
C22 C23 C30 120.9(4) . . ?
C22 C23 C24 117.5(5) . . ?
C24 C23 C30 121.7(5) . . ?
C17 C18 C19 107.3(4) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
C7 C13 H13A 109.1 . . ?
C7 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 C7 112.4(4) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C22 C27 C28 122.3(4) . . ?
C22 C27 C26 119.0(5) . . ?
C26 C27 C28 118.7(5) . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C46 C47 C48 112.5(4) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C57 C58 C68 123.3(4) . . ?
C57 C58 C59 117.7(6) . . ?
C59 C58 C68 119.0(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C11 C14 H14A 108.5 . . ?
C11 C14 H14B 108.5 . . ?
C11 C14 H14C 105.9 . . ?
C11 C14 H14D 105.9 . . ?
H14A C14 H14B 107.5 . . ?
H14C C14 H14D 106.2 . . ?
C15 C14 C11 115.2(6) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C16 C14 C11 125.7(8) . . ?
C16 C14 H14C 105.9 . . ?
C16 C14 H14D 105.9 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C23 C30 H30A 107.1 . . ?
C23 C30 H30B 107.1 . . ?
C23 C30 H30C 109.1 . . ?
C23 C30 H30D 109.1 . . ?
C23 C30 C32 121.0(7) . . ?
H30A C30 H30B 106.8 . . ?
H30C C30 H30D 107.8 . . ?
C32 C30 H30A 107.1 . . ?
C32 C30 H30B 107.1 . . ?
C31 C30 C23 112.5(7) . . ?
C31 C30 H30C 109.1 . . ?
C31 C30 H30D 109.1 . . ?
C58 C68 H68A 108.8 . . ?
C58 C68 H68B 108.8 . . ?
C58 C68 C69 113.9(5) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C57 C62 C61 116.7(6) . . ?
C57 C62 C63 120.4(5) . . ?
C61 C62 C63 123.0(6) . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.3(5) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C42 C49 H49A 108.7 . . ?
C42 C49 H49B 108.7 . . ?
C42 C49 H49C 106.0 . . ?
C42 C49 H49D 106.0 . . ?
H49A C49 H49B 107.6 . . ?
H49C C49 H49D 106.3 . . ?
C51 C49 C42 114.2(6) . . ?
C51 C49 H49A 108.7 . . ?
C51 C49 H49B 108.7 . . ?
C50 C49 C42 125.3(8) . . ?
C50 C49 H49C 106.0 . . ?
C50 C49 H49D 106.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C61 H61 119.3 . . ?
C60 C61 C62 121.4(7) . . ?
C60 C61 H61 119.3 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
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 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C62 C63 H63A 107.4 . . ?
C62 C63 H63B 107.4 . . ?
C62 C63 H63 124.5 . . ?
C62 C63 C64 119.7(7) . . ?
H63A C63 H63B 106.9 . . ?
C64 C63 H63A 107.4 . . ?
C64 C63 H63B 107.4 . . ?
C65 C63 C62 111.0(8) . . ?
C65 C63 H63 124.5 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.7(7) . . ?
C60 C59 H59 119.2 . . ?
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 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 C61 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C70 C71 H70A 43(6) . 2_655 ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H70A 125.7 . 2_655 ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H70A 123.1 . 2_655 ?
H71B C71 H71C 109.5 . . ?
H71C C71 H70A 66.7 . 2_655 ?
C67 C66 H67A 49(6) . 2 ?
C67 C66 H67B 49(6) . 2 ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H67A 124.7 . 2 ?
H66A C66 H67B 61.8 . 2 ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H67A 125.4 . 2 ?
H66B C66 H67B 115.2 . 2 ?
H66B C66 H66C 109.5 . . ?
H66C C66 H67A 60.6 . 2 ?
H66C C66 H67B 134.8 . 2 ?

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 N2 C5 C4 -1.9(4) . . . . ?
Al1 N2 C6 C11 -90.1(4) . . . . ?
Al1 N2 C6 C7 86.7(5) . . . . ?
Al1 N4 C21 C20 -0.8(5) . . . . ?
Al1 N4 C22 C23 -89.8(4) . . . . ?
Al1 N4 C22 C27 85.7(5) . . . . ?
Al1 N1 C4 C5 1.7(4) . . . . ?
Al1 N1 C4 C3 -179.8(3) . . . . ?
Al1 N1 C1 C2 -179.2(3) . . . . ?
Al1 N3 C20 C21 1.0(4) . . . . ?
Al1 N3 C20 C19 179.1(3) . . . . ?
Al1 N3 C17 C18 -177.7(4) . . . . ?
Al3 N7 C56 C55 1.3(5) . . . . ?
Al3 N7 C57 C58 -86.8(4) . . . . ?
Al3 N7 C57 C62 90.6(5) . . . . ?
Al3 N8 C55 C56 -2.1(4) . . . . ?
Al3 N8 C55 C54 -179.7(3) . . . . ?
Al3 N8 C52 C53 179.2(4) . . . . ?
Al2 N6 C39 C40 -2.2(5) . . . . ?
Al2 N6 C39 C38 -178.6(3) . . . . ?
Al2 N6 C36 C37 177.7(4) . . . . ?
Al2 N5 C40 C39 0.2(5) . . . . ?
Al2 N5 C41 C42 89.8(5) . . . . ?
Al2 N5 C41 C46 -86.2(5) . . . . ?
N2 C6 C11 C10 176.7(4) . . . . ?
N2 C6 C11 C14 -3.1(7) . . . . ?
N2 C6 C7 C13 5.9(6) . . . . ?
N2 C6 C7 C8 -176.4(4) . . . . ?
N4 C21 C20 N3 -0.2(5) . . . . ?
N4 C21 C20 C19 -177.6(5) . . . . ?
N4 C22 C23 C30 -4.6(7) . . . . ?
N4 C22 C23 C24 176.2(4) . . . . ?
N4 C22 C27 C28 5.3(7) . . . . ?
N4 C22 C27 C26 -175.6(4) . . . . ?
N7 C57 C58 C68 -3.1(7) . . . . ?
N7 C57 C58 C59 177.1(4) . . . . ?
N7 C57 C62 C61 -178.0(4) . . . . ?
N7 C57 C62 C63 2.3(7) . . . . ?
N8 C55 C56 N7 0.5(5) . . . . ?
N8 C55 C54 C53 0.4(5) . . . . ?
N8 C52 C53 C54 -0.6(5) . . . . ?
N1 C4 C5 N2 0.2(5) . . . . ?
N1 C4 C3 C2 -1.4(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N6 C39 C38 C37 0.5(5) . . . . ?
N6 C36 C37 C38 -0.2(6) . . . . ?
N5 C40 C39 N6 1.4(6) . . . . ?
N5 C40 C39 C38 176.6(5) . . . . ?
N5 C41 C42 C43 -175.5(4) . . . . ?
N5 C41 C42 C49 4.4(6) . . . . ?
N5 C41 C46 C47 -6.2(6) . . . . ?
N5 C41 C46 C45 175.5(4) . . . . ?
N3 C20 C19 C18 -1.0(5) . . . . ?
N3 C17 C18 C19 0.0(6) . . . . ?
C4 N1 C1 C2 -1.7(5) . . . . ?
C5 N2 C6 C11 91.4(5) . . . . ?
C5 N2 C6 C7 -91.8(5) . . . . ?
C5 C4 C3 C2 176.6(4) . . . . ?
C55 N8 C52 C53 0.8(5) . . . . ?
C55 C54 C53 C52 0.1(5) . . . . ?
C56 N7 C57 C58 90.7(5) . . . . ?
C56 N7 C57 C62 -91.9(5) . . . . ?
C56 C55 C54 C53 -176.5(5) . . . . ?
C21 N4 C22 C23 93.6(5) . . . . ?
C21 N4 C22 C27 -90.9(5) . . . . ?
C21 C20 C19 C18 176.4(5) . . . . ?
C20 N3 C17 C18 -0.7(5) . . . . ?
C20 C19 C18 C17 0.6(6) . . . . ?
C40 N5 C41 C42 -93.9(5) . . . . ?
C40 N5 C41 C46 90.1(5) . . . . ?
C40 C39 C38 C37 -174.9(5) . . . . ?
C39 N6 C36 C37 0.5(5) . . . . ?
C57 N7 C56 C55 -176.5(4) . . . . ?
C57 C58 C68 C69 -93.6(6) . . . . ?
C57 C58 C59 C60 1.3(8) . . . . ?
C57 C62 C61 C60 0.8(8) . . . . ?
C57 C62 C63 C64 83.1(9) . . . . ?
C57 C62 C63 C65 157.1(9) . . . . ?
C17 N3 C20 C21 -177.0(4) . . . . ?
C17 N3 C20 C19 1.1(5) . . . . ?
C52 N8 C55 C56 176.8(4) . . . . ?
C52 N8 C55 C54 -0.8(5) . . . . ?
C6 N2 C5 C4 176.7(3) . . . . ?
C6 C11 C10 C9 -1.3(8) . . . . ?
C6 C11 C14 C15 -174.4(8) . . . . ?
C6 C11 C14 C16 -88.5(11) . . . . ?
C6 C7 C13 C12 101.5(5) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C41 N5 C40 C39 -176.5(4) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C41 C42 C49 C51 178.7(7) . . . . ?
C41 C42 C49 C50 85.4(11) . . . . ?
C41 C46 C47 C48 -110.0(5) . . . . ?
C41 C46 C45 C44 -0.6(7) . . . . ?
C22 N4 C21 C20 176.2(4) . . . . ?
C22 C23 C30 C32 -82.8(9) . . . . ?
C22 C23 C30 C31 -168.8(9) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C22 C27 C28 C29 97.3(6) . . . . ?
C22 C27 C26 C25 -0.5(9) . . . . ?
C11 C6 C7 C13 -177.4(4) . . . . ?
C11 C6 C7 C8 0.2(7) . . . . ?
C11 C10 C9 C8 2.3(8) . . . . ?
C42 C41 C46 C47 177.9(4) . . . . ?
C42 C41 C46 C45 -0.4(6) . . . . ?
C1 N1 C4 C5 -176.5(3) . . . . ?
C1 N1 C4 C3 1.9(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C54 C55 C56 N7 177.3(4) . . . . ?
C36 N6 C39 C40 175.8(4) . . . . ?
C36 N6 C39 C38 -0.6(5) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C46 C41 C42 C43 0.4(7) . . . . ?
C46 C41 C42 C49 -179.7(4) . . . . ?
C46 C45 C44 C43 1.7(8) . . . . ?
C3 C4 C5 N2 -177.8(4) . . . . ?
C7 C6 C11 C10 0.1(7) . . . . ?
C7 C6 C11 C14 -179.7(5) . . . . ?
C7 C8 C9 C10 -2.0(8) . . . . ?
C23 C22 C27 C28 -179.4(5) . . . . ?
C23 C22 C27 C26 -0.3(7) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C13 C7 C8 C9 178.5(5) . . . . ?
C27 C22 C23 C30 -180.0(5) . . . . ?
C27 C22 C23 C24 0.9(7) . . . . ?
C27 C26 C25 C24 0.7(10) . . . . ?
C47 C46 C45 C44 -179.1(5) . . . . ?
C10 C11 C14 C15 5.8(10) . . . . ?
C10 C11 C14 C16 91.8(11) . . . . ?
C45 C46 C47 C48 68.3(6) . . . . ?
C45 C44 C43 C42 -1.7(8) . . . . ?
C8 C7 C13 C12 -76.1(6) . . . . ?
C58 C57 C62 C61 -0.7(7) . . . . ?
C58 C57 C62 C63 179.7(5) . . . . ?
C58 C59 C60 C61 -1.2(10) . . . . ?
C14 C11 C10 C9 178.5(5) . . . . ?
C43 C42 C49 C51 -1.5(10) . . . . ?
C43 C42 C49 C50 -94.7(11) . . . . ?
C30 C23 C24 C25 -179.8(6) . . . . ?
C68 C58 C59 C60 -178.6(6) . . . . ?
C62 C57 C58 C68 179.6(5) . . . . ?
C62 C57 C58 C59 -0.3(7) . . . . ?
C62 C61 C60 C59 0.1(10) . . . . ?
C28 C27 C26 C25 178.7(6) . . . . ?
C24 C23 C30 C32 96.3(9) . . . . ?
C24 C23 C30 C31 10.3(11) . . . . ?
C49 C42 C43 C44 -179.2(5) . . . . ?
C61 C62 C63 C64 -96.5(10) . . . . ?
C61 C62 C63 C65 -22.6(11) . . . . ?
C26 C27 C28 C29 -81.8(7) . . . . ?
C63 C62 C61 C60 -179.6(6) . . . . ?
C59 C58 C68 C69 86.3(6) . . . . ?

_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 6.428
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_2770_auto
_database_code_depnum_ccdc_archive 'CCDC 2530567'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2026-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H44 Mg N4 O'
_chemical_formula_sum            'C34 H44 Mg N4 O'
_chemical_formula_weight         549.04
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H 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      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                   8.3297(2)
_cell_length_b                   10.1738(2)
_cell_length_c                   18.2752(4)
_cell_angle_alpha                95.873(2)
_cell_angle_beta                 92.737(2)
_cell_angle_gamma                92.081(2)
_cell_volume                     1537.52(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12989
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.5980
_cell_measurement_theta_min      2.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.140a (Rigaku Oxford Diffraction, 2024)
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    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.973
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  16.00   0.50    0.97    --   -7.00 -77.00-120.00  144
  2  ω    -24.00  15.00   0.50    0.97    --    3.17 -38.00 -30.00   78
  3  ω    -19.00  23.00   0.50    0.97    --   -7.00  19.00  30.00   84
  4  ω    -31.00  37.00   0.50    0.97    --   -7.00  84.00  77.00  136
  5  ω     -9.00  39.00   0.50    0.97    --    3.17  84.00  77.00   96
  6  ω    -67.00 -38.00   0.50    0.97    --    3.17 -38.00 -30.00   58
  7  ω    -18.00   7.00   0.50    0.97    --    3.17 -99.00 -90.00   50
  8  ω    -13.00  35.00   0.50    0.97    --    3.17 -99.00-150.00   96
  9  ω    -11.00  29.00   0.50    0.97    --    3.17 -84.00 -42.00   80
 10  ω    -14.00  27.00   0.50    0.97    --    3.17 -99.00  90.00   82
;
_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      -0.0190063000
_diffrn_orient_matrix_UB_12      0.0292198000
_diffrn_orient_matrix_UB_13      -0.0327797000
_diffrn_orient_matrix_UB_21      -0.0598250000
_diffrn_orient_matrix_UB_22      -0.0507430000
_diffrn_orient_matrix_UB_23      -0.0103880000
_diffrn_orient_matrix_UB_31      -0.0577913000
_diffrn_orient_matrix_UB_32      0.0386246000
_diffrn_orient_matrix_UB_33      0.0185472000
_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                5596
_reflns_number_total             7729
_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 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_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         0.977
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.061
_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     367
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.077
_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)+(0.0574P)²+1.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1634
_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:
 C33(H33A,H33B), C31(H31A,H31B), C14(H14A,H14B), C27(H27A,H27B), C29(H29A,
 H29B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C1(H1), C20(H20), C17(H17), C18(H18), C25(H25), C5(H5), C10(H10),
 C2(H2), C24(H24), C9(H9), C23(H23), C3(H3), C8(H8)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_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 0.65762(7) 0.66865(6) 0.75505(3) 0.02097(15) Uani 1 1 d . . . . .
O002 O 0.86804(15) 0.66817(13) 0.82072(7) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.7647(2) 0.69578(15) 0.65567(9) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.59111(19) 0.45875(15) 0.73023(9) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.50546(18) 0.63941(15) 0.84099(9) 0.0230(3) Uani 1 1 d . . . . .
N4 N 0.6019(2) 0.87365(16) 0.74201(9) 0.0320(4) Uani 1 1 d . . . . .
C16 C 0.4424(2) 0.7003(2) 0.90182(11) 0.0267(4) Uani 1 1 d . . . . .
H16 H 0.451641 0.792940 0.915797 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6153(2) 0.36737(18) 0.66672(11) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.8554(2) 0.6348(2) 0.60406(10) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.880011 0.544067 0.601431 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4638(2) 0.50730(19) 0.84173(10) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.5061(2) 0.41708(19) 0.78152(11) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.472012 0.326512 0.778950 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7656(3) 0.31182(19) 0.65914(12) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.3622(3) 0.6104(2) 0.94141(11) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.308858 0.629974 0.985766 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7573(3) 0.8243(2) 0.63918(11) 0.0335(5) Uani 1 1 d . . . . .
C33 C 0.8891(2) 0.5848(2) 0.87993(11) 0.0288(4) Uani 1 1 d . . . . .
H33A H 0.995693 0.545053 0.877191 0.035 Uiso 1 1 calc R U . . .
H33B H 0.805994 0.511980 0.873423 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3759(3) 0.4859(2) 0.90303(11) 0.0294(4) Uani 1 1 d . . . . .
H18 H 0.334197 0.403692 0.915868 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8774(3) 0.6603(2) 0.95502(12) 0.0370(5) Uani 1 1 d . . . . .
H34A H 0.770642 0.697086 0.958718 0.055 Uiso 1 1 calc R U . . .
H34B H 0.959800 0.732402 0.961843 0.055 Uiso 1 1 calc R U . . .
H34C H 0.894267 0.600471 0.993163 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4910(3) 0.3414(2) 0.61276(12) 0.0344(5) Uani 1 1 d . . . . .
C31 C 1.0128(2) 0.7436(2) 0.80738(12) 0.0329(5) Uani 1 1 d . . . . .
H31A H 1.064134 0.781990 0.855168 0.039 Uiso 1 1 calc R U . . .
H31B H 0.983260 0.817671 0.778899 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7316(3) 0.9859(2) 0.88054(12) 0.0373(5) Uani 1 1 d . . . . .
H14A H 0.803380 0.996742 0.839751 0.045 Uiso 1 1 calc R U . . .
H14B H 0.732763 0.892033 0.890432 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5027(3) 0.9615(2) 0.78450(11) 0.0350(5) Uani 1 1 d . . . . .
C11 C 0.5631(3) 1.01516(19) 0.85512(11) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.7886(3) 0.2269(2) 0.59581(13) 0.0377(5) Uani 1 1 d . . . . .
H25 H 0.889297 0.187275 0.589824 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6663(3) 0.9125(2) 0.68441(11) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.652723 1.000213 0.672333 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4628(3) 1.0918(2) 0.89902(12) 0.0379(5) Uani 1 1 d . . . . .
H10 H 0.501696 1.129822 0.946501 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9083(3) 0.7214(2) 0.55529(11) 0.0354(5) Uani 1 1 d . . . . .
H2 H 0.974219 0.701642 0.514945 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8972(3) 0.3390(2) 0.71827(14) 0.0397(5) Uani 1 1 d . . . . .
H27A H 0.895256 0.432641 0.739175 0.048 Uiso 1 1 calc R U . . .
H27B H 1.002377 0.325540 0.696255 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3324(3) 0.4067(3) 0.61771(13) 0.0420(6) Uani 1 1 d . . . . .
H29A H 0.304393 0.419946 0.669930 0.050 Uiso 1 1 calc R U . . .
H29B H 0.247533 0.347997 0.590407 0.050 Uiso 1 1 calc R U . . .
C32 C 1.1326(3) 0.6609(3) 0.76572(13) 0.0407(6) Uani 1 1 d . . . . .
H32A H 1.083771 0.625183 0.717607 0.061 Uiso 1 1 calc R U . . .
H32B H 1.163157 0.587914 0.793855 0.061 Uiso 1 1 calc R U . . .
H32C H 1.228420 0.716054 0.758703 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3466(4) 0.9869(2) 0.75832(13) 0.0480(7) Uani 1 1 d . . . . .
C24 C 0.6679(4) 0.1998(2) 0.54221(13) 0.0476(6) Uani 1 1 d . . . . .
H24 H 0.685196 0.141585 0.499524 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3074(3) 1.1135(2) 0.87457(14) 0.0463(6) Uani 1 1 d . . . . .
H9 H 0.239386 1.164089 0.905784 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5213(4) 0.2569(3) 0.55013(14) 0.0491(6) Uani 1 1 d . . . . .
H23 H 0.439102 0.238450 0.512219 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8450(4) 0.8427(2) 0.57754(12) 0.0460(6) Uani 1 1 d . . . . .
H3 H 0.858743 0.922426 0.555228 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3369(3) 0.5394(3) 0.58630(15) 0.0508(7) Uani 1 1 d . . . . .
H30A H 0.359758 0.526263 0.534014 0.076 Uiso 1 1 calc R U . . .
H30B H 0.421191 0.597677 0.612997 0.076 Uiso 1 1 calc R U . . .
H30C H 0.232527 0.579950 0.591629 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2506(4) 1.0621(3) 0.80505(16) 0.0534(7) Uani 1 1 d . . . . .
H8 H 0.143802 1.078329 0.788784 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8805(4) 0.2501(3) 0.78005(16) 0.0526(7) Uani 1 1 d . . . . .
H28A H 0.882575 0.157331 0.759677 0.079 Uiso 1 1 calc R U . . .
H28B H 0.778378 0.265685 0.803347 0.079 Uiso 1 1 calc R U . . .
H28C H 0.969843 0.270295 0.816822 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2768(5) 0.9371(3) 0.68183(15) 0.0661(10) Uani 1 1 d . . . . .
H12A H 0.354313 0.878022 0.657285 0.079 Uiso 1 1 calc R U . . .
H12B H 0.177108 0.883598 0.686862 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8010(4) 1.0708(3) 0.94884(14) 0.0521(7) Uani 1 1 d . . . . .
H15A H 0.796680 1.164401 0.940778 0.078 Uiso 1 1 calc R U . . .
H15B H 0.913012 1.048755 0.958643 0.078 Uiso 1 1 calc R U . . .
H15C H 0.738035 1.053995 0.991115 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2406(6) 1.0373(4) 0.63573(17) 0.0929(15) Uani 1 1 d . . . . .
H13A H 0.174962 0.998743 0.592380 0.139 Uiso 1 1 calc R U . . .
H13B H 0.340839 1.076453 0.619980 0.139 Uiso 1 1 calc R U . . .
H13C H 0.181045 1.106015 0.663007 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
Mg1 O002 2.0769(15) . ?
Mg1 N3 2.0998(17) . ?
Mg1 N1 2.1829(16) . ?
Mg1 N2 2.1025(17) . ?
Mg1 N4 2.1871(18) . ?
O002 C33 1.450(2) . ?
O002 C31 1.450(2) . ?
N3 C1 1.352(2) . ?
N3 C4 1.374(3) . ?
N1 C21 1.438(2) . ?
N1 C20 1.297(2) . ?
N2 C16 1.354(2) . ?
N2 C19 1.378(2) . ?
N4 C6 1.434(3) . ?
N4 C5 1.295(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C21 C26 1.399(3) . ?
C21 C22 1.395(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(3) . ?
C19 C20 1.425(3) . ?
C19 C18 1.398(3) . ?
C20 H20 0.9500 . ?
C26 C25 1.397(3) . ?
C26 C27 1.499(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C4 C5 1.422(3) . ?
C4 C3 1.396(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(3) . ?
C18 H18 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C22 C29 1.503(3) . ?
C22 C23 1.398(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C11 1.507(3) . ?
C14 C15 1.521(3) . ?
C6 C11 1.411(3) . ?
C6 C7 1.406(4) . ?
C11 C10 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.370(4) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 C8 1.389(3) . ?
C7 C12 1.518(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(4) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 H8 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.419(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O002 Mg1 N3 97.49(6) . . ?
O002 Mg1 N1 103.23(6) . . ?
O002 Mg1 N2 94.44(6) . . ?
O002 Mg1 N4 108.65(7) . . ?
N3 Mg1 N1 97.50(6) . . ?
N3 Mg1 N2 168.05(7) . . ?
N3 Mg1 N4 78.75(7) . . ?
N1 Mg1 N4 148.13(7) . . ?
N2 Mg1 N1 79.14(6) . . ?
N2 Mg1 N4 97.97(7) . . ?
C33 O002 Mg1 123.67(11) . . ?
C33 O002 C31 113.47(15) . . ?
C31 O002 Mg1 122.67(12) . . ?
C1 N3 Mg1 142.28(14) . . ?
C1 N3 C4 105.45(16) . . ?
C4 N3 Mg1 111.78(13) . . ?
C21 N1 Mg1 131.35(12) . . ?
C20 N1 Mg1 110.76(12) . . ?
C20 N1 C21 117.70(16) . . ?
C16 N2 Mg1 143.57(14) . . ?
C16 N2 C19 104.99(16) . . ?
C19 N2 Mg1 111.03(12) . . ?
C6 N4 Mg1 129.70(14) . . ?
C5 N4 Mg1 110.90(14) . . ?
C5 N4 C6 119.32(18) . . ?
N2 C16 H16 124.2 . . ?
N2 C16 C17 111.66(17) . . ?
C17 C16 H16 124.2 . . ?
C26 C21 N1 119.01(19) . . ?
C22 C21 N1 119.08(18) . . ?
C22 C21 C26 121.83(18) . . ?
N3 C1 H1 124.2 . . ?
N3 C1 C2 111.63(18) . . ?
C2 C1 H1 124.2 . . ?
N2 C19 C20 118.39(17) . . ?
N2 C19 C18 111.21(16) . . ?
C18 C19 C20 130.31(18) . . ?
N1 C20 C19 119.94(17) . . ?
N1 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C26 C27 121.11(18) . . ?
C25 C26 C21 118.2(2) . . ?
C25 C26 C27 120.7(2) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 C16 106.44(17) . . ?
C18 C17 H17 126.8 . . ?
N3 C4 C5 118.02(19) . . ?
N3 C4 C3 110.41(19) . . ?
C3 C4 C5 131.6(2) . . ?
O002 C33 H33A 109.1 . . ?
O002 C33 H33B 109.1 . . ?
O002 C33 C34 112.43(17) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C19 C18 H18 127.1 . . ?
C17 C18 C19 105.70(18) . . ?
C17 C18 H18 127.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C22 C29 122.57(18) . . ?
C21 C22 C23 117.5(2) . . ?
C23 C22 C29 119.8(2) . . ?
O002 C31 H31A 109.1 . . ?
O002 C31 H31B 109.1 . . ?
O002 C31 C32 112.69(18) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H14A C14 H14B 107.4 . . ?
C11 C14 H14A 108.3 . . ?
C11 C14 H14B 108.3 . . ?
C11 C14 C15 115.8(2) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C11 C6 N4 117.9(2) . . ?
C7 C6 N4 120.92(19) . . ?
C7 C6 C11 121.1(2) . . ?
C6 C11 C14 119.17(19) . . ?
C10 C11 C14 122.6(2) . . ?
C10 C11 C6 118.2(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
N4 C5 C4 120.14(19) . . ?
N4 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.5 . . ?
C1 C2 H2 127.0 . . ?
C3 C2 C1 106.07(19) . . ?
C3 C2 H2 127.0 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.4(2) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C22 C29 H29A 109.2 . . ?
C22 C29 H29B 109.2 . . ?
C22 C29 C30 111.8(2) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C7 C12 123.8(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 118.0(3) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.43(19) . . ?
C2 C3 H3 126.8 . . ?
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 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
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 C12 H12A 108.5 . . ?
C7 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C7 115.0(3) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
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 . . ?
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 . . ?

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 O002 C33 C34 -103.31(18) . . . . ?
Mg1 O002 C31 C32 -98.21(19) . . . . ?
Mg1 N3 C1 C2 -169.83(18) . . . . ?
Mg1 N3 C4 C5 -7.1(3) . . . . ?
Mg1 N3 C4 C3 173.30(17) . . . . ?
Mg1 N1 C21 C26 79.9(2) . . . . ?
Mg1 N1 C21 C22 -97.1(2) . . . . ?
Mg1 N1 C20 C19 2.4(2) . . . . ?
Mg1 N2 C16 C17 -171.00(17) . . . . ?
Mg1 N2 C19 C20 -9.0(2) . . . . ?
Mg1 N2 C19 C18 174.08(14) . . . . ?
Mg1 N4 C6 C11 74.0(3) . . . . ?
Mg1 N4 C6 C7 -102.3(2) . . . . ?
Mg1 N4 C5 C4 0.6(3) . . . . ?
N3 C1 C2 C3 -0.7(3) . . . . ?
N3 C4 C5 N4 4.4(4) . . . . ?
N3 C4 C3 C2 0.1(3) . . . . ?
N1 C21 C26 C25 -177.80(17) . . . . ?
N1 C21 C26 C27 4.1(3) . . . . ?
N1 C21 C22 C29 0.8(3) . . . . ?
N1 C21 C22 C23 177.1(2) . . . . ?
N2 C16 C17 C18 0.0(2) . . . . ?
N2 C19 C20 N1 4.5(3) . . . . ?
N2 C19 C18 C17 0.3(2) . . . . ?
N4 C6 C11 C14 4.1(3) . . . . ?
N4 C6 C11 C10 -174.9(2) . . . . ?
N4 C6 C7 C8 173.6(2) . . . . ?
N4 C6 C7 C12 -6.5(4) . . . . ?
C16 N2 C19 C20 176.57(18) . . . . ?
C16 N2 C19 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C21 N1 C20 C19 -173.22(18) . . . . ?
C21 C26 C25 C24 0.7(3) . . . . ?
C21 C26 C27 C28 82.6(2) . . . . ?
C21 C22 C29 C30 86.3(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C1 N3 C4 C5 179.1(2) . . . . ?
C1 N3 C4 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C19 N2 C16 C17 0.2(2) . . . . ?
C20 N1 C21 C26 -105.5(2) . . . . ?
C20 N1 C21 C22 77.5(2) . . . . ?
C20 C19 C18 C17 -176.1(2) . . . . ?
C26 C21 C22 C29 -176.1(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C26 C25 C24 C23 0.2(4) . . . . ?
C4 N3 C1 C2 0.7(2) . . . . ?
C33 O002 C31 C32 76.9(2) . . . . ?
C18 C19 C20 N1 -179.2(2) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
C22 C21 C26 C27 -179.0(2) . . . . ?
C31 O002 C33 C34 81.6(2) . . . . ?
C14 C11 C10 C9 -178.2(2) . . . . ?
C6 N4 C5 C4 -176.4(2) . . . . ?
C6 C11 C10 C9 0.8(3) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
C6 C7 C12 C13 -115.8(4) . . . . ?
C11 C6 C7 C8 -2.6(4) . . . . ?
C11 C6 C7 C12 177.3(3) . . . . ?
C11 C10 C9 C8 -1.8(4) . . . . ?
C25 C26 C27 C28 -95.4(2) . . . . ?
C25 C24 C23 C22 -1.0(4) . . . . ?
C5 N4 C6 C11 -109.7(2) . . . . ?
C5 N4 C6 C7 74.1(3) . . . . ?
C5 C4 C3 C2 -179.5(3) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C27 C26 C25 C24 178.8(2) . . . . ?
C29 C22 C23 C24 177.1(2) . . . . ?
C7 C6 C11 C14 -179.6(2) . . . . ?
C7 C6 C11 C10 1.4(3) . . . . ?
C23 C22 C29 C30 -89.9(3) . . . . ?
C3 C4 C5 N4 -176.1(3) . . . . ?
C8 C7 C12 C13 64.1(5) . . . . ?
C12 C7 C8 C9 -178.3(3) . . . . ?
C15 C14 C11 C6 166.7(2) . . . . ?
C15 C14 C11 C10 -14.3(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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_2771_auto
_database_code_depnum_ccdc_archive 'CCDC 2530568'
loop_
_audit_author_name
_audit_author_address
'Ziyuan Pang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H34 N4 Zn)'
_chemical_formula_sum            'C60 H68 N8 Zn2'
_chemical_formula_weight         1031.96
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Zn'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.9569(3)
_cell_length_b                   18.1165(3)
_cell_length_c                   34.4416(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10580.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31805
_cell_measurement_temperature    118(20)
_cell_measurement_theta_max      30.7630
_cell_measurement_theta_min      2.0360
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.140a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            69713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.909
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118(20)
_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 0.813
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.08   0.38    3.71    --   -7.16  19.00  43.00   66
  2  ω    -10.00  74.74   0.38    3.71    --    3.17  38.00-150.00  223
  3  ω    -62.00   1.08   0.38    3.71    --    3.17 -19.00-123.00  166
  4  ω    -12.00  13.08   0.38    3.71    --    3.17 -99.00-120.00   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      0.0410659000
_diffrn_orient_matrix_UB_12      0.0074334000
_diffrn_orient_matrix_UB_13      0.0004120000
_diffrn_orient_matrix_UB_21      0.0004113000
_diffrn_orient_matrix_UB_22      -0.0061816000
_diffrn_orient_matrix_UB_23      0.0203307000
_diffrn_orient_matrix_UB_31      0.0079651000
_diffrn_orient_matrix_UB_32      -0.0379442000
_diffrn_orient_matrix_UB_33      -0.0032283000
_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                10855
_reflns_number_total             13602
_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 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_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         0.793
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         13602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.049
_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)+(0.0458P)²+9.8020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1016
_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:
 C29(H29A,H29B), C14(H14A,H14B), C12(H12A,H12B), C57(H57A,H57B), C59(H59A,
 H59B), C27(H27A,H27B), C44(H44A,H44B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C35(H35), C50(H50), C31(H31), C20(H20), C1(H1), C17(H17), C3(H3),
 C46(H46), C2(H2), C16(H16), C32(H32), C18(H18), C33(H33), C10(H10), C9(H9),
 C53(H53), C55(H55), C54(H54), C8(H8), C48(H48), C47(H47), C25(H25), C38(H38),
 C40(H40), C23(H23), C39(H39), C24(H24)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C43(H43A,
 H43B,H43C)
;
_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 0.71442(2) 0.32792(2) 0.47051(2) 0.01430(6) Uani 1 1 d . . . . .
Zn2 Zn 0.68343(2) 0.35835(2) 0.32207(2) 0.01580(6) Uani 1 1 d . . . . .
N8 N 0.57757(10) 0.37434(9) 0.29351(5) 0.0161(3) Uani 1 1 d . . . . .
N4 N 0.79595(9) 0.28980(9) 0.43502(5) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.62513(10) 0.38703(9) 0.45072(5) 0.0156(3) Uani 1 1 d . . . . .
N6 N 0.77736(10) 0.36234(9) 0.28473(5) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.70920(9) 0.22040(9) 0.49003(5) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.72320(10) 0.40991(9) 0.51190(5) 0.0151(3) Uani 1 1 d . . . . .
N7 N 0.62909(10) 0.27379(9) 0.34507(5) 0.0165(3) Uani 1 1 d . . . . .
N5 N 0.73858(10) 0.43835(9) 0.34949(5) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.80009(11) 0.21381(11) 0.43843(6) 0.0152(4) Uani 1 1 d . . . . .
C5 C 0.75460(12) 0.18014(10) 0.46785(6) 0.0157(4) Uani 1 1 d . . . . .
H5 H 0.756989 0.128218 0.471519 0.019 Uiso 1 1 calc R U . . .
C35 C 0.82632(11) 0.41290(11) 0.29665(6) 0.0177(4) Uani 1 1 d . . . . .
H35 H 0.873140 0.422721 0.282412 0.021 Uiso 1 1 calc R U . . .
C50 C 0.52630(12) 0.32688(11) 0.30649(6) 0.0176(4) Uani 1 1 d . . . . .
H50 H 0.473400 0.327908 0.297415 0.021 Uiso 1 1 calc R U . . .
C49 C 0.55012(12) 0.27368(11) 0.33427(6) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.73505(12) 0.48339(11) 0.38055(6) 0.0187(4) Uani 1 1 d . . . . .
H31 H 0.692597 0.484892 0.398537 0.022 Uiso 1 1 calc R U . . .
C20 C 0.67071(12) 0.46039(11) 0.50388(6) 0.0169(4) Uani 1 1 d . . . . .
H20 H 0.667012 0.503278 0.519651 0.020 Uiso 1 1 calc R U . . .
C1 C 0.84155(12) 0.30818(11) 0.40433(6) 0.0184(4) Uani 1 1 d . . . . .
H1 H 0.849239 0.357056 0.395076 0.022 Uiso 1 1 calc R U . . .
C6 C 0.66845(12) 0.18604(10) 0.52169(6) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.77112(12) 0.41783(10) 0.54602(6) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.61935(12) 0.45161(11) 0.47187(6) 0.0163(4) Uani 1 1 d . . . . .
C56 C 0.55892(12) 0.41549(11) 0.22626(6) 0.0186(4) Uani 1 1 d . . . . .
C51 C 0.55673(11) 0.43034(11) 0.26610(6) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.80950(11) 0.45322(11) 0.33095(6) 0.0158(4) Uani 1 1 d . . . . .
C52 C 0.53997(12) 0.50117(11) 0.28052(6) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.52520(12) 0.45526(12) 0.42649(6) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.482212 0.469927 0.410569 0.025 Uiso 1 1 calc R U . . .
C3 C 0.84967(12) 0.18482(11) 0.40957(6) 0.0182(4) Uani 1 1 d . . . . .
H3 H 0.862640 0.134375 0.405561 0.022 Uiso 1 1 calc R U . . .
C46 C 0.63729(12) 0.22115(11) 0.37240(6) 0.0194(4) Uani 1 1 d . . . . .
H46 H 0.685491 0.209184 0.384975 0.023 Uiso 1 1 calc R U . . .
C2 C 0.87594(12) 0.24486(12) 0.38806(6) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.910637 0.243348 0.366418 0.025 Uiso 1 1 calc R U . . .
C26 C 0.73729(13) 0.41569(11) 0.58319(6) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.56821(12) 0.38933(11) 0.42350(6) 0.0184(4) Uani 1 1 d . . . . .
H16 H 0.558536 0.351663 0.404908 0.022 Uiso 1 1 calc R U . . .
C29 C 0.89032(12) 0.42751(12) 0.50129(7) 0.0219(4) Uani 1 1 d . . . . .
H29A H 0.867233 0.388189 0.484879 0.026 Uiso 1 1 calc R U . . .
H29B H 0.947472 0.417406 0.503768 0.026 Uiso 1 1 calc R U . . .
C32 C 0.80254(12) 0.52768(12) 0.38268(6) 0.0206(4) Uani 1 1 d . . . . .
H32 H 0.813817 0.563836 0.401873 0.025 Uiso 1 1 calc R U . . .
C41 C 0.80050(13) 0.24915(12) 0.24814(7) 0.0230(4) Uani 1 1 d . . . . .
C37 C 0.78286(12) 0.36646(13) 0.21350(6) 0.0225(4) Uani 1 1 d . . . . .
C18 C 0.55744(12) 0.49515(11) 0.45721(6) 0.0194(4) Uani 1 1 d . . . . .
H18 H 0.540990 0.542148 0.466379 0.023 Uiso 1 1 calc R U . . .
C7 C 0.71177(12) 0.14962(11) 0.55097(6) 0.0180(4) Uani 1 1 d . . . . .
C11 C 0.58595(12) 0.19179(11) 0.52359(6) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.85326(12) 0.42385(11) 0.54101(6) 0.0190(4) Uani 1 1 d . . . . .
C33 C 0.85010(13) 0.50845(11) 0.35116(6) 0.0205(4) Uani 1 1 d . . . . .
H33 H 0.900047 0.528805 0.344716 0.025 Uiso 1 1 calc R U . . .
C10 C 0.54712(13) 0.15915(11) 0.55504(6) 0.0206(4) Uani 1 1 d . . . . .
H10 H 0.491377 0.162991 0.556955 0.025 Uiso 1 1 calc R U . . .
C9 C 0.58828(14) 0.12150(12) 0.58330(6) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.560768 0.098825 0.604158 0.028 Uiso 1 1 calc R U . . .
C14 C 0.80153(13) 0.14989(11) 0.55293(6) 0.0204(4) Uani 1 1 d . . . . .
H14A H 0.822907 0.133896 0.527542 0.025 Uiso 1 1 calc R U . . .
H14B H 0.818902 0.113751 0.572721 0.025 Uiso 1 1 calc R U . . .
C53 C 0.52441(13) 0.55719(12) 0.25393(6) 0.0222(4) Uani 1 1 d . . . . .
H53 H 0.513309 0.605581 0.263049 0.027 Uiso 1 1 calc R U . . .
C12 C 0.53813(12) 0.23309(11) 0.49365(6) 0.0186(4) Uani 1 1 d . . . . .
H12A H 0.494720 0.201081 0.484380 0.022 Uiso 1 1 calc R U . . .
H12B H 0.572147 0.244943 0.471140 0.022 Uiso 1 1 calc R U . . .
C36 C 0.78926(12) 0.32609(12) 0.24828(6) 0.0192(4) Uani 1 1 d . . . . .
C55 C 0.54200(13) 0.47356(12) 0.20077(6) 0.0217(4) Uani 1 1 d . . . . .
H55 H 0.542302 0.464705 0.173584 0.026 Uiso 1 1 calc R U . . .
C54 C 0.52489(13) 0.54336(12) 0.21435(6) 0.0230(4) Uani 1 1 d . . . . .
H54 H 0.513435 0.581986 0.196568 0.028 Uiso 1 1 calc R U . . .
C57 C 0.57909(13) 0.34010(12) 0.21058(7) 0.0242(5) Uani 1 1 d . . . . .
H57A H 0.614232 0.314664 0.229227 0.029 Uiso 1 1 calc R U . . .
H57B H 0.608296 0.345874 0.185876 0.029 Uiso 1 1 calc R U . . .
C8 C 0.67000(13) 0.11667(12) 0.58132(6) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.697861 0.090549 0.600911 0.027 Uiso 1 1 calc R U . . .
C48 C 0.50970(13) 0.21982(11) 0.35544(6) 0.0216(4) Uani 1 1 d . . . . .
H48 H 0.455188 0.208198 0.353647 0.026 Uiso 1 1 calc R U . . .
C47 C 0.56501(13) 0.18651(12) 0.37972(7) 0.0228(4) Uani 1 1 d . . . . .
H47 H 0.555507 0.147813 0.397731 0.027 Uiso 1 1 calc R U . . .
C59 C 0.53993(14) 0.51317(12) 0.32404(6) 0.0231(4) Uani 1 1 d . . . . .
H59A H 0.593275 0.501676 0.334034 0.028 Uiso 1 1 calc R U . . .
H59B H 0.502907 0.477383 0.335866 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65008(13) 0.40235(12) 0.59080(6) 0.0226(4) Uani 1 1 d . . . . .
H27A H 0.619785 0.412632 0.566834 0.027 Uiso 1 1 calc R U . . .
H27B H 0.631553 0.436758 0.611190 0.027 Uiso 1 1 calc R U . . .
C25 C 0.78744(14) 0.42116(11) 0.61534(7) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.765577 0.420808 0.640739 0.029 Uiso 1 1 calc R U . . .
C38 C 0.79201(14) 0.32754(15) 0.17858(7) 0.0294(5) Uani 1 1 d . . . . .
H38 H 0.789017 0.353559 0.154682 0.035 Uiso 1 1 calc R U . . .
C13 C 0.50357(13) 0.30438(12) 0.51001(7) 0.0245(5) Uani 1 1 d . . . . .
H13A H 0.473235 0.329598 0.489747 0.037 Uiso 1 1 calc R U . . .
H13B H 0.546421 0.336542 0.518856 0.037 Uiso 1 1 calc R U . . .
H13C H 0.468865 0.292766 0.531926 0.037 Uiso 1 1 calc R U . . .
C40 C 0.80916(14) 0.21382(14) 0.21244(7) 0.0292(5) Uani 1 1 d . . . . .
H40 H 0.817946 0.162043 0.211787 0.035 Uiso 1 1 calc R U . . .
C23 C 0.90052(13) 0.42849(11) 0.57396(7) 0.0241(5) Uani 1 1 d . . . . .
H23 H 0.956044 0.432713 0.571021 0.029 Uiso 1 1 calc R U . . .
C15 C 0.83549(13) 0.22576(13) 0.56302(7) 0.0273(5) Uani 1 1 d . . . . .
H15A H 0.825295 0.260117 0.541624 0.041 Uiso 1 1 calc R U . . .
H15B H 0.892487 0.221493 0.567156 0.041 Uiso 1 1 calc R U . . .
H15C H 0.810436 0.244257 0.586745 0.041 Uiso 1 1 calc R U . . .
C60 C 0.51748(14) 0.59006(12) 0.33779(7) 0.0245(5) Uani 1 1 d . . . . .
H60A H 0.554728 0.626137 0.327146 0.037 Uiso 1 1 calc R U . . .
H60B H 0.519178 0.591803 0.366217 0.037 Uiso 1 1 calc R U . . .
H60C H 0.464060 0.601837 0.328870 0.037 Uiso 1 1 calc R U . . .
C44 C 0.76206(14) 0.44776(13) 0.21219(7) 0.0266(5) Uani 1 1 d . . . . .
H44A H 0.740059 0.462495 0.237667 0.032 Uiso 1 1 calc R U . . .
H44B H 0.720537 0.455486 0.192398 0.032 Uiso 1 1 calc R U . . .
C28 C 0.63454(14) 0.32310(12) 0.60373(7) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.653776 0.288894 0.583823 0.043 Uiso 1 1 calc R U . . .
H28B H 0.577766 0.315860 0.607432 0.043 Uiso 1 1 calc R U . . .
H28C H 0.662120 0.313643 0.628238 0.043 Uiso 1 1 calc R U . . .
C30 C 0.87936(14) 0.50152(13) 0.48089(7) 0.0283(5) Uani 1 1 d . . . . .
H30A H 0.908025 0.501139 0.456185 0.042 Uiso 1 1 calc R U . . .
H30B H 0.899887 0.541147 0.497418 0.042 Uiso 1 1 calc R U . . .
H30C H 0.823139 0.509836 0.475971 0.042 Uiso 1 1 calc R U . . .
C39 C 0.80521(14) 0.25260(15) 0.17809(7) 0.0307(5) Uani 1 1 d . . . . .
H39 H 0.811593 0.227594 0.154053 0.037 Uiso 1 1 calc R U . . .
C42 C 0.80389(16) 0.20544(13) 0.28545(7) 0.0323(5) Uani 1 1 d . . . . .
H42A H 0.859971 0.195165 0.291337 0.039 Uiso 1 1 calc R U . . .
H42B H 0.783322 0.237052 0.306599 0.039 Uiso 1 1 calc R U . . .
C24 C 0.86857(14) 0.42708(12) 0.61080(7) 0.0264(5) Uani 1 1 d . . . . .
H24 H 0.901870 0.430138 0.632923 0.032 Uiso 1 1 calc R U . . .
C45 C 0.83226(15) 0.49756(15) 0.20272(8) 0.0371(6) Uani 1 1 d . . . . .
H45A H 0.854168 0.483666 0.177426 0.056 Uiso 1 1 calc R U . . .
H45B H 0.872806 0.491821 0.222773 0.056 Uiso 1 1 calc R U . . .
H45C H 0.814811 0.549103 0.201896 0.056 Uiso 1 1 calc R U . . .
C58 C 0.50653(16) 0.29229(14) 0.20346(9) 0.0385(6) Uani 1 1 d . . . . .
H58A H 0.471052 0.317473 0.185321 0.058 Uiso 1 1 calc R U . . .
H58B H 0.479063 0.283812 0.228098 0.058 Uiso 1 1 calc R U . . .
H58C H 0.522817 0.244845 0.192394 0.058 Uiso 1 1 calc R U . . .
C43 C 0.7607(3) 0.1348(2) 0.28649(10) 0.0916(17) Uani 1 1 d . . . . .
H43A H 0.783297 0.100833 0.267342 0.137 Uiso 1 1 calc R U . . .
H43B H 0.704998 0.143485 0.280364 0.137 Uiso 1 1 calc R U . . .
H43C H 0.764979 0.113051 0.312468 0.137 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
Zn1 N4 1.9703(16) . ?
Zn1 N2 1.9758(16) . ?
Zn1 N3 2.0625(16) . ?
Zn1 N1 2.0641(16) . ?
Zn2 N8 2.0674(17) . ?
Zn2 N6 2.0484(17) . ?
Zn2 N7 1.9554(17) . ?
Zn2 N5 1.9665(17) . ?
N8 C50 1.302(3) . ?
N8 C51 1.430(3) . ?
N4 C4 1.383(3) . ?
N4 C1 1.351(3) . ?
N2 C19 1.382(3) . ?
N2 C16 1.346(3) . ?
N6 C35 1.303(3) . ?
N6 C36 1.431(3) . ?
N3 C5 1.307(3) . ?
N3 C6 1.433(2) . ?
N1 C20 1.306(3) . ?
N1 C21 1.436(3) . ?
N7 C49 1.390(3) . ?
N7 C46 1.347(3) . ?
N5 C31 1.347(3) . ?
N5 C34 1.388(2) . ?
C4 C5 1.412(3) . ?
C4 C3 1.404(3) . ?
C5 H5 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.418(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.417(3) . ?
C49 C48 1.398(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.414(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(3) . ?
C6 C7 1.411(3) . ?
C6 C11 1.404(3) . ?
C21 C26 1.403(3) . ?
C21 C22 1.408(3) . ?
C19 C18 1.407(3) . ?
C56 C51 1.399(3) . ?
C56 C55 1.400(3) . ?
C56 C57 1.508(3) . ?
C51 C52 1.405(3) . ?
C34 C33 1.400(3) . ?
C52 C53 1.392(3) . ?
C52 C59 1.515(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(3) . ?
C17 C18 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(3) . ?
C2 H2 0.9500 . ?
C26 C27 1.521(3) . ?
C26 C25 1.400(3) . ?
C16 H16 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C22 1.507(3) . ?
C29 C30 1.525(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C41 C36 1.407(3) . ?
C41 C40 1.394(3) . ?
C41 C42 1.511(3) . ?
C37 C36 1.408(3) . ?
C37 C38 1.403(3) . ?
C37 C44 1.515(3) . ?
C18 H18 0.9500 . ?
C7 C14 1.524(3) . ?
C7 C8 1.397(3) . ?
C11 C10 1.399(3) . ?
C11 C12 1.510(3) . ?
C22 C23 1.392(3) . ?
C33 H33 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.379(3) . ?
C54 H54 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.525(3) . ?
C8 H8 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.394(3) . ?
C47 H47 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.520(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.476(4) . ?
C24 H24 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
N4 Zn1 N2 120.91(7) . . ?
N4 Zn1 N3 84.33(7) . . ?
N4 Zn1 N1 129.06(7) . . ?
N2 Zn1 N3 126.26(7) . . ?
N2 Zn1 N1 84.46(7) . . ?
N3 Zn1 N1 117.24(6) . . ?
N6 Zn2 N8 111.80(7) . . ?
N7 Zn2 N8 83.88(7) . . ?
N7 Zn2 N6 130.42(7) . . ?
N7 Zn2 N5 127.37(7) . . ?
N5 Zn2 N8 122.56(7) . . ?
N5 Zn2 N6 84.60(7) . . ?
C50 N8 Zn2 108.90(13) . . ?
C50 N8 C51 122.01(17) . . ?
C51 N8 Zn2 128.90(13) . . ?
C4 N4 Zn1 109.38(13) . . ?
C1 N4 Zn1 143.16(14) . . ?
C1 N4 C4 106.42(16) . . ?
C19 N2 Zn1 109.36(13) . . ?
C16 N2 Zn1 143.75(14) . . ?
C16 N2 C19 106.86(16) . . ?
C35 N6 Zn2 108.81(14) . . ?
C35 N6 C36 120.62(17) . . ?
C36 N6 Zn2 130.11(13) . . ?
C5 N3 Zn1 108.13(13) . . ?
C5 N3 C6 119.10(16) . . ?
C6 N3 Zn1 132.76(13) . . ?
C20 N1 Zn1 107.99(13) . . ?
C20 N1 C21 119.26(17) . . ?
C21 N1 Zn1 132.68(13) . . ?
C49 N7 Zn2 110.29(13) . . ?
C46 N7 Zn2 142.10(15) . . ?
C46 N7 C49 106.59(17) . . ?
C31 N5 Zn2 143.79(14) . . ?
C31 N5 C34 106.65(16) . . ?
C34 N5 Zn2 109.51(13) . . ?
N4 C4 C5 117.58(17) . . ?
N4 C4 C3 110.04(17) . . ?
C3 C4 C5 132.35(18) . . ?
N3 C5 C4 120.01(18) . . ?
N3 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N6 C35 H35 120.1 . . ?
N6 C35 C34 119.78(18) . . ?
C34 C35 H35 120.1 . . ?
N8 C50 H50 120.3 . . ?
N8 C50 C49 119.39(18) . . ?
C49 C50 H50 120.3 . . ?
N7 C49 C50 117.03(18) . . ?
N7 C49 C48 109.50(18) . . ?
C48 C49 C50 133.43(19) . . ?
N5 C31 H31 124.7 . . ?
N5 C31 C32 110.64(18) . . ?
C32 C31 H31 124.7 . . ?
N1 C20 H20 119.8 . . ?
N1 C20 C19 120.39(18) . . ?
C19 C20 H20 119.8 . . ?
N4 C1 H1 124.8 . . ?
N4 C1 C2 110.40(18) . . ?
C2 C1 H1 124.8 . . ?
C7 C6 N3 119.72(18) . . ?
C11 C6 N3 118.92(18) . . ?
C11 C6 C7 121.32(18) . . ?
C26 C21 N1 120.84(18) . . ?
C26 C21 C22 121.23(19) . . ?
C22 C21 N1 117.85(18) . . ?
N2 C19 C20 117.56(17) . . ?
N2 C19 C18 109.78(18) . . ?
C18 C19 C20 132.56(19) . . ?
C51 C56 C55 117.72(19) . . ?
C51 C56 C57 122.12(19) . . ?
C55 C56 C57 120.16(19) . . ?
C56 C51 N8 120.29(18) . . ?
C56 C51 C52 121.86(19) . . ?
C52 C51 N8 117.69(18) . . ?
N5 C34 C35 117.23(17) . . ?
N5 C34 C33 109.64(17) . . ?
C33 C34 C35 133.13(19) . . ?
C51 C52 C59 118.75(18) . . ?
C53 C52 C51 118.14(19) . . ?
C53 C52 C59 123.11(19) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C18 C17 C16 107.05(18) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.06(17) . . ?
C2 C3 H3 127.0 . . ?
N7 C46 H46 124.7 . . ?
N7 C46 C47 110.65(18) . . ?
C47 C46 H46 124.7 . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 107.09(18) . . ?
C3 C2 H2 126.5 . . ?
C21 C26 C27 123.99(18) . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 C27 117.74(19) . . ?
N2 C16 C17 110.36(18) . . ?
N2 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
H29A C29 H29B 107.7 . . ?
C22 C29 H29A 108.8 . . ?
C22 C29 H29B 108.8 . . ?
C22 C29 C30 113.96(18) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C31 C32 H32 126.6 . . ?
C33 C32 C31 106.77(18) . . ?
C33 C32 H32 126.6 . . ?
C36 C41 C42 121.4(2) . . ?
C40 C41 C36 118.2(2) . . ?
C40 C41 C42 120.4(2) . . ?
C36 C37 C44 123.2(2) . . ?
C38 C37 C36 117.4(2) . . ?
C38 C37 C44 119.3(2) . . ?
C19 C18 H18 127.0 . . ?
C17 C18 C19 105.94(18) . . ?
C17 C18 H18 127.0 . . ?
C6 C7 C14 123.37(18) . . ?
C8 C7 C6 118.08(19) . . ?
C8 C7 C14 118.35(19) . . ?
C6 C11 C12 122.67(18) . . ?
C10 C11 C6 118.28(19) . . ?
C10 C11 C12 119.03(19) . . ?
C21 C22 C29 121.82(18) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C29 119.84(19) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 C34 106.30(18) . . ?
C32 C33 H33 126.8 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C7 C14 H14A 109.0 . . ?
C7 C14 H14B 109.0 . . ?
C7 C14 C15 112.89(17) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.5 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 111.93(17) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C41 C36 N6 118.47(19) . . ?
C41 C36 C37 121.5(2) . . ?
C37 C36 N6 119.82(19) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.3(2) . . ?
C54 C55 H55 119.4 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
C56 C57 C58 112.90(19) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C49 C48 H48 126.7 . . ?
C47 C48 C49 106.57(18) . . ?
C47 C48 H48 126.7 . . ?
C46 C47 H47 126.7 . . ?
C48 C47 C46 106.69(18) . . ?
C48 C47 H47 126.7 . . ?
C52 C59 H59A 108.3 . . ?
C52 C59 H59B 108.3 . . ?
C52 C59 C60 116.10(18) . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 H59A 108.3 . . ?
C60 C59 H59B 108.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.56(18) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
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 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(2) . . ?
C39 C40 H40 119.4 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.2 . . ?
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 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C37 C44 H44A 108.9 . . ?
C37 C44 H44B 108.9 . . ?
C37 C44 C45 113.5(2) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
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 . . ?
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 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C42 H42A 108.0 . . ?
C41 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C43 C42 C41 117.2(2) . . ?
C43 C42 H42A 108.0 . . ?
C43 C42 H42B 108.0 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Zn1 N4 C4 C5 -6.6(2) . . . . ?
Zn1 N4 C4 C3 171.68(13) . . . . ?
Zn1 N4 C1 C2 -166.61(18) . . . . ?
Zn1 N2 C19 C20 -4.9(2) . . . . ?
Zn1 N2 C19 C18 178.18(13) . . . . ?
Zn1 N2 C16 C17 -177.28(17) . . . . ?
Zn1 N3 C5 C4 3.9(2) . . . . ?
Zn1 N3 C6 C7 -119.66(18) . . . . ?
Zn1 N3 C6 C11 58.0(2) . . . . ?
Zn1 N1 C20 C19 1.5(2) . . . . ?
Zn1 N1 C21 C26 -111.7(2) . . . . ?
Zn1 N1 C21 C22 65.0(2) . . . . ?
Zn2 N8 C50 C49 -3.1(2) . . . . ?
Zn2 N8 C51 C56 98.6(2) . . . . ?
Zn2 N8 C51 C52 -76.9(2) . . . . ?
Zn2 N6 C35 C34 0.9(2) . . . . ?
Zn2 N6 C36 C41 -69.6(2) . . . . ?
Zn2 N6 C36 C37 105.0(2) . . . . ?
Zn2 N7 C49 C50 6.7(2) . . . . ?
Zn2 N7 C49 C48 -171.15(14) . . . . ?
Zn2 N7 C46 C47 166.27(18) . . . . ?
Zn2 N5 C31 C32 177.01(18) . . . . ?
Zn2 N5 C34 C35 2.8(2) . . . . ?
Zn2 N5 C34 C33 -178.04(14) . . . . ?
N8 C50 C49 N7 -2.3(3) . . . . ?
N8 C50 C49 C48 174.9(2) . . . . ?
N8 C51 C52 C53 176.08(18) . . . . ?
N8 C51 C52 C59 -3.7(3) . . . . ?
N4 C4 C5 N3 1.7(3) . . . . ?
N4 C4 C3 C2 -0.2(2) . . . . ?
N4 C1 C2 C3 0.5(2) . . . . ?
N2 C19 C18 C17 0.2(2) . . . . ?
N6 C35 C34 N5 -2.6(3) . . . . ?
N6 C35 C34 C33 178.5(2) . . . . ?
N3 C6 C7 C14 5.4(3) . . . . ?
N3 C6 C7 C8 -179.88(18) . . . . ?
N3 C6 C11 C10 -178.84(17) . . . . ?
N3 C6 C11 C12 -0.3(3) . . . . ?
N1 C20 C19 N2 2.3(3) . . . . ?
N1 C20 C19 C18 178.4(2) . . . . ?
N1 C21 C26 C27 2.3(3) . . . . ?
N1 C21 C26 C25 177.82(18) . . . . ?
N1 C21 C22 C29 4.3(3) . . . . ?
N1 C21 C22 C23 -177.40(17) . . . . ?
N7 C49 C48 C47 0.1(2) . . . . ?
N7 C46 C47 C48 0.1(3) . . . . ?
N5 C31 C32 C33 -0.1(2) . . . . ?
N5 C34 C33 C32 -0.1(2) . . . . ?
C4 N4 C1 C2 -0.7(2) . . . . ?
C4 C3 C2 C1 -0.2(2) . . . . ?
C5 N3 C6 C7 59.0(2) . . . . ?
C5 N3 C6 C11 -123.3(2) . . . . ?
C5 C4 C3 C2 177.6(2) . . . . ?
C35 N6 C36 C41 119.2(2) . . . . ?
C35 N6 C36 C37 -66.2(3) . . . . ?
C35 C34 C33 C32 178.8(2) . . . . ?
C50 N8 C51 C56 -86.9(2) . . . . ?
C50 N8 C51 C52 97.7(2) . . . . ?
C50 C49 C48 C47 -177.3(2) . . . . ?
C49 N7 C46 C47 0.0(2) . . . . ?
C49 C48 C47 C46 -0.1(2) . . . . ?
C31 N5 C34 C35 -179.10(18) . . . . ?
C31 N5 C34 C33 0.1(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C20 N1 C21 C26 65.0(3) . . . . ?
C20 N1 C21 C22 -118.3(2) . . . . ?
C20 C19 C18 C17 -176.1(2) . . . . ?
C1 N4 C4 C5 -177.68(17) . . . . ?
C1 N4 C4 C3 0.5(2) . . . . ?
C6 N3 C5 C4 -175.00(17) . . . . ?
C6 C7 C14 C15 69.0(3) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C6 C11 C10 C9 -0.7(3) . . . . ?
C6 C11 C12 C13 -109.5(2) . . . . ?
C21 N1 C20 C19 -175.93(18) . . . . ?
C21 C26 C27 C28 101.8(2) . . . . ?
C21 C26 C25 C24 -1.2(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C19 N2 C16 C17 0.3(2) . . . . ?
C56 C51 C52 C53 0.7(3) . . . . ?
C56 C51 C52 C59 -179.06(19) . . . . ?
C56 C55 C54 C53 0.2(3) . . . . ?
C51 N8 C50 C49 -178.61(18) . . . . ?
C51 C56 C55 C54 1.0(3) . . . . ?
C51 C56 C57 C58 92.8(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C51 C52 C59 C60 -177.15(19) . . . . ?
C34 N5 C31 C32 0.1(2) . . . . ?
C52 C53 C54 C55 -0.9(3) . . . . ?
C3 C4 C5 N3 -176.1(2) . . . . ?
C46 N7 C49 C50 177.81(18) . . . . ?
C46 N7 C49 C48 -0.1(2) . . . . ?
C26 C21 C22 C29 -178.94(18) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C26 C25 C24 C23 0.8(3) . . . . ?
C16 N2 C19 C20 176.61(17) . . . . ?
C16 N2 C19 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C29 C22 C23 C24 178.47(19) . . . . ?
C41 C40 C39 C38 -0.4(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C18 C17 C16 N2 -0.2(2) . . . . ?
C7 C6 C11 C10 -1.2(3) . . . . ?
C7 C6 C11 C12 177.38(18) . . . . ?
C11 C6 C7 C14 -172.25(19) . . . . ?
C11 C6 C7 C8 2.5(3) . . . . ?
C11 C10 C9 C8 1.3(3) . . . . ?
C22 C21 C26 C27 -174.28(18) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C10 C11 C12 C13 69.0(2) . . . . ?
C10 C9 C8 C7 0.1(3) . . . . ?
C14 C7 C8 C9 173.09(19) . . . . ?
C53 C52 C59 C60 3.1(3) . . . . ?
C12 C11 C10 C9 -179.36(19) . . . . ?
C36 N6 C35 C34 173.88(18) . . . . ?
C36 C41 C40 C39 -1.4(3) . . . . ?
C36 C41 C42 C43 136.9(3) . . . . ?
C36 C37 C38 C39 1.2(3) . . . . ?
C36 C37 C44 C45 105.9(2) . . . . ?
C55 C56 C51 N8 -176.65(18) . . . . ?
C55 C56 C51 C52 -1.4(3) . . . . ?
C55 C56 C57 C58 -87.5(3) . . . . ?
C57 C56 C51 N8 3.0(3) . . . . ?
C57 C56 C51 C52 178.27(19) . . . . ?
C57 C56 C55 C54 -178.7(2) . . . . ?
C8 C7 C14 C15 -105.7(2) . . . . ?
C59 C52 C53 C54 -179.8(2) . . . . ?
C27 C26 C25 C24 174.53(19) . . . . ?
C25 C26 C27 C28 -73.7(2) . . . . ?
C38 C37 C36 N6 -177.53(19) . . . . ?
C38 C37 C36 C41 -3.1(3) . . . . ?
C38 C37 C44 C45 -77.9(3) . . . . ?
C40 C41 C36 N6 177.68(19) . . . . ?
C40 C41 C36 C37 3.1(3) . . . . ?
C40 C41 C42 C43 -43.6(4) . . . . ?
C44 C37 C36 N6 -1.2(3) . . . . ?
C44 C37 C36 C41 173.2(2) . . . . ?
C44 C37 C38 C39 -175.2(2) . . . . ?
C30 C29 C22 C21 74.3(3) . . . . ?
C30 C29 C22 C23 -103.9(2) . . . . ?
C42 C41 C36 N6 -2.8(3) . . . . ?
C42 C41 C36 C37 -177.4(2) . . . . ?
C42 C41 C40 C39 179.1(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 2.898
_oxdiff_exptl_absorpt_empirical_full_min 0.782
