# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_Al(1)Me2
_database_code_depnum_ccdc_archive 'CCDC 2041481'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Al1 N3 O1'
_chemical_formula_weight         357.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8983(6)
_cell_length_b                   9.0014(8)
_cell_length_c                   43.022(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3833.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    586
_cell_measurement_theta_min      6.7210
_cell_measurement_theta_max      36.1420

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.2300
_diffrn_reflns_number            21761
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         4.110
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_full        66.587
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3386
_reflns_number_gt                2919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3386
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.2390
_refine_ls_goodness_of_fit_ref   1.800
_refine_ls_restrained_S_all      1.800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.51808(10) 0.07528(11) 0.66738(2) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.4197(2) -0.0245(3) 0.69501(6) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.6626(4) 0.1876(5) 0.68761(11) 0.0542(10) Uani 1 1 d . . . . .
H1A H 0.6232 0.2668 0.7003 0.081 Uiso 1 1 calc R U . . .
H1B H 0.7215 0.2315 0.6718 0.081 Uiso 1 1 calc R U . . .
H1C H 0.7156 0.1209 0.7009 0.081 Uiso 1 1 calc R U . . .
N2 N 0.3669(3) 0.2020(3) 0.65315(7) 0.0323(6) Uani 1 1 d . . . . .
C2 C 0.5695(4) -0.0518(4) 0.63217(9) 0.0469(9) Uani 1 1 d . . . . .
H2A H 0.6015 -0.1479 0.6400 0.070 Uiso 1 1 calc R U . . .
H2B H 0.6417 -0.0037 0.6203 0.070 Uiso 1 1 calc R U . . .
H2C H 0.4909 -0.0673 0.6187 0.070 Uiso 1 1 calc R U . . .
N3 N 0.4327(3) 0.5853(3) 0.55045(7) 0.0326(6) Uani 1 1 d . . . . .
C3 C 0.2933(3) -0.0073(3) 0.70420(8) 0.0332(7) Uani 1 1 d . . . . .
N4 N 0.3580(3) 0.5593(3) 0.52752(7) 0.0347(7) Uani 1 1 d . . . . .
C4 C 0.2438(4) -0.0929(4) 0.72916(8) 0.0373(8) Uani 1 1 d . . . . .
H4 H 0.3010 -0.1628 0.7392 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1114(4) -0.0751(4) 0.73913(9) 0.0415(9) Uani 1 1 d . . . . .
H5 H 0.0798 -0.1318 0.7563 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0240(4) 0.0235(4) 0.72461(10) 0.0447(9) Uani 1 1 d . . . . .
H6 H -0.0663 0.0343 0.7318 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0697(4) 0.1053(4) 0.69978(9) 0.0406(8) Uani 1 1 d . . . . .
H7 H 0.0096 0.1712 0.6895 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2041(3) 0.0929(3) 0.68933(8) 0.0321(7) Uani 1 1 d . . . . .
C9 C 0.2454(3) 0.1890(3) 0.66447(8) 0.0334(7) Uani 1 1 d . . . . .
H9 H 0.1773 0.2493 0.6553 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3820(3) 0.2996(3) 0.62700(8) 0.0307(7) Uani 1 1 d . . . . .
C11 C 0.2903(3) 0.2908(4) 0.60229(9) 0.0352(8) Uani 1 1 d . . . . .
H11 H 0.2184 0.2210 0.6030 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3040(3) 0.3837(3) 0.57682(8) 0.0344(7) Uani 1 1 d . . . . .
H12 H 0.2422 0.3770 0.5600 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4084(3) 0.4863(3) 0.57602(8) 0.0308(7) Uani 1 1 d . . . . .
C14 C 0.4990(3) 0.4968(4) 0.60058(9) 0.0343(8) Uani 1 1 d . . . . .
H14 H 0.5694 0.5685 0.6000 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4864(3) 0.4015(4) 0.62613(8) 0.0341(7) Uani 1 1 d . . . . .
H15 H 0.5493 0.4068 0.6428 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3814(3) 0.6529(4) 0.50112(8) 0.0333(7) Uani 1 1 d . . . . .
C17 C 0.2980(3) 0.6260(4) 0.47585(9) 0.0403(8) Uani 1 1 d . . . . .
H17 H 0.2312 0.5503 0.4769 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3129(4) 0.7106(5) 0.44910(9) 0.0484(9) Uani 1 1 d . . . . .
H18 H 0.2548 0.6943 0.4319 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4120(4) 0.8184(4) 0.44748(9) 0.0462(9) Uani 1 1 d . . . . .
H19 H 0.4219 0.8760 0.4291 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4971(4) 0.8426(4) 0.47259(9) 0.0432(9) Uani 1 1 d . . . . .
H20 H 0.5663 0.9155 0.4712 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4813(3) 0.7607(4) 0.49968(9) 0.0383(8) Uani 1 1 d . . . . .
H21 H 0.5383 0.7782 0.5171 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.780(3) . ?
Al1 C1 1.956(4) . ?
Al1 C2 1.965(4) . ?
Al1 N2 1.979(3) . ?
O1 C3 1.321(4) . ?
N2 C9 1.302(4) . ?
N2 C10 1.435(4) . ?
N3 N4 1.255(4) . ?
N3 C13 1.436(4) . ?
C3 C4 1.410(5) . ?
C3 C8 1.415(5) . ?
N4 C16 1.433(5) . ?
C4 C5 1.388(5) . ?
C5 C6 1.388(6) . ?
C6 C7 1.374(5) . ?
C7 C8 1.409(5) . ?
C8 C9 1.435(5) . ?
C10 C15 1.382(4) . ?
C10 C11 1.400(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.400(5) . ?
C16 C17 1.387(5) . ?
C16 C21 1.386(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.387(6) . ?
C20 C21 1.388(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C1 111.35(17) . . ?
O1 Al1 C2 111.26(16) . . ?
C1 Al1 C2 117.0(2) . . ?
O1 Al1 N2 94.79(12) . . ?
C1 Al1 N2 113.13(16) . . ?
C2 Al1 N2 107.03(15) . . ?
C3 O1 Al1 131.2(2) . . ?
C9 N2 C10 116.4(3) . . ?
C9 N2 Al1 122.1(2) . . ?
C10 N2 Al1 121.1(2) . . ?
N4 N3 C13 112.8(3) . . ?
O1 C3 C4 119.5(3) . . ?
O1 C3 C8 122.0(3) . . ?
C4 C3 C8 118.4(3) . . ?
N3 N4 C16 114.7(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 121.6(3) . . ?
C7 C6 C5 119.2(3) . . ?
C6 C7 C8 121.1(3) . . ?
C7 C8 C3 119.7(3) . . ?
C7 C8 C9 117.4(3) . . ?
C3 C8 C9 122.9(3) . . ?
N2 C9 C8 126.6(3) . . ?
C15 C10 C11 120.1(3) . . ?
C15 C10 N2 120.3(3) . . ?
C11 C10 N2 119.6(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C13 119.7(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 N3 115.6(3) . . ?
C12 C13 N3 123.9(3) . . ?
C13 C14 C15 119.9(3) . . ?
C10 C15 C14 119.6(3) . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 N4 114.9(3) . . ?
C21 C16 N4 124.2(3) . . ?
C18 C17 C16 119.4(4) . . ?
C17 C18 C19 120.2(4) . . ?
C20 C19 C18 120.2(4) . . ?
C21 C20 C19 120.1(4) . . ?
C20 C21 C16 119.3(3) . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Al(1)2Me
_database_code_depnum_ccdc_archive 'CCDC 2041484'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H31 Al N6 O2'
_chemical_formula_weight         642.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2924(6)
_cell_length_b                   14.1839(10)
_cell_length_c                   16.6784(13)
_cell_angle_alpha                69.347(7)
_cell_angle_beta                 87.386(6)
_cell_angle_gamma                84.995(6)
_cell_volume                     1607.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3376
_cell_measurement_theta_min      2.8300
_cell_measurement_theta_max      70.1160


_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.920
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_T_min  0.67049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.601
_oxdiff_exptl_absorpt_empirical_full_max 1.666
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            9351
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         71.706
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9351
_reflns_number_gt                6278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9351
_refine_ls_number_parameters     474
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.44014(14) 0.67794(6) 0.61945(6) 0.0378(2) Uani 1 1 d . . . . .
O1 O 0.3381(4) 0.58624(16) 0.70837(14) 0.0448(5) Uani 1 1 d . . . . .
O2 O 0.3257(3) 0.79999(15) 0.57392(14) 0.0425(5) Uani 1 1 d . . . . .
N1 N 0.2780(4) 0.62859(18) 0.54090(17) 0.0399(6) Uani 1 1 d . . . . .
N2 N 0.5496(4) 0.72116(19) 0.71322(16) 0.0401(6) Uani 1 1 d . . . . .
N3 N 0.2467(5) 0.8557(2) 0.18776(18) 0.0481(7) Uani 1 1 d . . . . .
N4 N 0.3278(5) 0.8189(2) 0.13685(18) 0.0507(7) Uani 1 1 d . . . . .
N5 N 0.9003(5) 0.3507(2) 1.0164(2) 0.0557(8) Uani 1 1 d . . . . .
N6 N 0.8166(5) 0.4289(2) 1.0204(2) 0.0513(7) Uani 1 1 d . . . . .
C00O C 0.6740(5) 0.6476(2) 0.5650(2) 0.0454(7) Uani 1 1 d . . . . .
H00A H 0.7736 0.6792 0.5811 0.068 Uiso 1 1 calc R U . . .
H00B H 0.6615 0.6742 0.5025 0.068 Uiso 1 1 calc R U . . .
H00C H 0.7026 0.5743 0.5844 0.068 Uiso 1 1 calc R U . . .
C1 C 0.2090(5) 0.5413(2) 0.5673(2) 0.0422(7) Uani 1 1 d . . . . .
H1 H 0.1548 0.5212 0.5257 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2083(5) 0.4726(2) 0.6545(2) 0.0423(7) Uani 1 1 d . . . . .
C3 C 0.1410(6) 0.3770(3) 0.6726(3) 0.0533(8) Uani 1 1 d . . . . .
H3 H 0.0968 0.3594 0.6275 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1387(6) 0.3088(3) 0.7556(3) 0.0593(10) Uani 1 1 d . . . . .
H4 H 0.0942 0.2442 0.7676 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2017(6) 0.3355(3) 0.8209(2) 0.0557(9) Uani 1 1 d . . . . .
H5 H 0.1997 0.2885 0.8779 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2676(6) 0.4288(3) 0.8054(2) 0.0500(8) Uani 1 1 d . . . . .
H6 H 0.3092 0.4455 0.8515 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2727(5) 0.4984(2) 0.7218(2) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.5392(5) 0.8137(2) 0.7109(2) 0.0430(7) Uani 1 1 d . . . . .
H8 H 0.5981 0.8264 0.7553 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4470(5) 0.8983(2) 0.6475(2) 0.0417(7) Uani 1 1 d . . . . .
C10 C 0.4546(6) 0.9948(2) 0.6536(2) 0.0505(8) Uani 1 1 d . . . . .
H10 H 0.5239 1.0015 0.6980 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3634(6) 1.0795(2) 0.5965(2) 0.0548(10) Uani 1 1 d . . . . .
H11 H 0.3712 1.1442 0.6005 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2599(6) 1.0681(2) 0.5331(2) 0.0515(9) Uani 1 1 d . . . . .
H12 H 0.1958 1.1259 0.4938 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2479(5) 0.9749(2) 0.5259(2) 0.0440(7) Uani 1 1 d . . . . .
H13 H 0.1754 0.9694 0.4821 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3414(5) 0.8886(2) 0.5823(2) 0.0402(7) Uani 1 1 d . . . . .
C15 C 0.2694(5) 0.6837(2) 0.4503(2) 0.0393(7) Uani 1 1 d . . . . .
C16 C 0.3689(5) 0.6473(2) 0.3933(2) 0.0462(8) Uani 1 1 d . . . . .
H16 H 0.4408 0.5846 0.4142 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3646(5) 0.7012(2) 0.3062(2) 0.0476(8) Uani 1 1 d . . . . .
H17 H 0.4323 0.6755 0.2674 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2617(5) 0.7925(2) 0.2761(2) 0.0425(7) Uani 1 1 d . . . . .
C19 C 0.1598(5) 0.8289(2) 0.3330(2) 0.0455(8) Uani 1 1 d . . . . .
H19 H 0.0872 0.8913 0.3119 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1633(5) 0.7753(2) 0.4198(2) 0.0450(7) Uani 1 1 d . . . . .
H20 H 0.0940 0.8006 0.4585 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3166(6) 0.8835(3) 0.0491(2) 0.0508(8) Uani 1 1 d D . . . .
C22 C 0.4331(15) 0.8560(9) -0.0081(6) 0.064(3) Uani 0.55 1 d D . P A 1
H22 H 0.5112 0.7954 0.0113 0.077 Uiso 0.55 1 calc R U P A 1
C23 C 0.4354(15) 0.9169(9) -0.0932(6) 0.071(3) Uani 0.55 1 d D . P A 1
H23 H 0.5218 0.9003 -0.1315 0.085 Uiso 0.55 1 calc R U P A 1
C24 C 0.3151(7) 1.0013(4) -0.1240(3) 0.0668(11) Uani 1 1 d D . . . .
C25 C 0.1986(17) 1.0300(8) -0.0672(6) 0.060(3) Uani 0.55 1 d D . P A 1
H25 H 0.1179 1.0895 -0.0872 0.072 Uiso 0.55 1 calc R U P A 1
C26 C 0.2012(16) 0.9705(7) 0.0196(6) 0.052(3) Uani 0.55 1 d D . P A 1
H26 H 0.1225 0.9902 0.0588 0.063 Uiso 0.55 1 calc R U P A 1
C27 C 0.6238(5) 0.6469(2) 0.7902(2) 0.0427(7) Uani 1 1 d . . . . .
C28 C 0.7294(6) 0.5615(3) 0.7863(2) 0.0518(8) Uani 1 1 d . . . . .
H28 H 0.7550 0.5535 0.7326 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7964(6) 0.4886(3) 0.8607(2) 0.0536(9) Uani 1 1 d . . . . .
H29 H 0.8678 0.4303 0.8583 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7594(5) 0.5009(3) 0.9385(2) 0.0476(8) Uani 1 1 d . . . . .
C31 C 0.6534(6) 0.5842(3) 0.9426(2) 0.0508(8) Uani 1 1 d . . . . .
H31 H 0.6290 0.5922 0.9964 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5825(5) 0.6562(3) 0.8688(2) 0.0477(8) Uani 1 1 d . . . . .
H32 H 0.5051 0.7122 0.8721 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9488(5) 0.2795(2) 1.1009(2) 0.0475(8) Uani 1 1 d . . . . .
C34 C 1.0276(7) 0.1868(3) 1.1020(2) 0.0653(12) Uani 1 1 d . . . . .
H34 H 1.0507 0.1751 1.0496 0.078 Uiso 1 1 calc R U . . .
C35 C 1.0728(7) 0.1112(3) 1.1788(2) 0.0638(11) Uani 1 1 d . . . . .
H35 H 1.1281 0.0479 1.1793 0.077 Uiso 1 1 calc R U . . .
C36 C 1.0377(5) 0.1279(2) 1.2545(2) 0.0492(8) Uani 1 1 d . . . . .
H36 H 1.0660 0.0754 1.3074 0.059 Uiso 1 1 calc R U . . .
C37 C 0.9615(5) 0.2207(3) 1.2539(2) 0.0482(8) Uani 1 1 d . . . . .
H37 H 0.9408 0.2326 1.3063 0.058 Uiso 1 1 calc R U . . .
C38 C 0.9152(5) 0.2966(3) 1.1768(2) 0.0469(8) Uani 1 1 d . . . . .
H38 H 0.8605 0.3601 1.1763 0.056 Uiso 1 1 calc R U . . .
C26A C 0.276(2) 0.9870(9) 0.0223(9) 0.069(4) Uani 0.45 1 d D . P A 2
H26A H 0.2490 1.0187 0.0635 0.082 Uiso 0.45 1 calc R U P A 2
C25A C 0.273(2) 1.0450(11) -0.0646(8) 0.066(4) Uani 0.45 1 d D . P A 2
H25A H 0.2421 1.1157 -0.0823 0.080 Uiso 0.45 1 calc R U P A 2
C23A C 0.355(2) 0.8978(8) -0.0976(8) 0.072(4) Uani 0.45 1 d D . P A 2
H23A H 0.3818 0.8668 -0.1394 0.087 Uiso 0.45 1 calc R U P A 2
C22A C 0.357(2) 0.8387(9) -0.0116(8) 0.063(4) Uani 0.45 1 d D . P A 2
H22A H 0.3861 0.7678 0.0056 0.076 Uiso 0.45 1 calc R U P A 2
H24 H 0.318(7) 1.046(3) -0.183(3) 0.076 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.774(2) . ?
Al1 O1 1.775(2) . ?
Al1 C00O 1.981(4) . ?
Al1 N2 2.082(3) . ?
Al1 N1 2.130(3) . ?
O1 C7 1.314(4) . ?
O2 C14 1.328(4) . ?
N1 C1 1.298(4) . ?
N1 C15 1.437(4) . ?
N2 C8 1.295(4) . ?
N2 C27 1.435(4) . ?
N3 N4 1.248(4) . ?
N3 C18 1.432(4) . ?
N4 C21 1.428(5) . ?
N5 N6 1.239(4) . ?
N5 C33 1.453(4) . ?
N6 C30 1.442(5) . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C1 C2 1.437(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(5) . ?
C2 C7 1.408(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.428(5) . ?
C8 H8 0.9500 . ?
C9 C14 1.412(5) . ?
C9 C10 1.415(4) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.379(10) . ?
C21 C22A 1.383(11) . ?
C21 C22 1.384(10) . ?
C21 C26A 1.385(13) . ?
C22 C23 1.378(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(12) . ?
C23 H23 0.9500 . ?
C24 C25A 1.353(13) . ?
C24 C23A 1.384(12) . ?
C24 C25 1.386(11) . ?
C24 H24 0.96(5) . ?
C25 C26 1.395(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(5) . ?
C27 C28 1.398(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(5) . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.378(5) . ?
C33 C34 1.382(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C26A C25A 1.391(14) . ?
C26A H26A 0.9500 . ?
C25A H25A 0.9500 . ?
C23A C22A 1.383(13) . ?
C23A H23A 0.9500 . ?
C22A H22A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 119.50(12) . . ?
O2 Al1 C00O 118.07(13) . . ?
O1 Al1 C00O 122.37(13) . . ?
O2 Al1 N2 90.20(11) . . ?
O1 Al1 N2 83.75(11) . . ?
C00O Al1 N2 98.48(13) . . ?
O2 Al1 N1 88.17(10) . . ?
O1 Al1 N1 86.57(11) . . ?
C00O Al1 N1 92.91(13) . . ?
N2 Al1 N1 167.84(12) . . ?
C7 O1 Al1 134.9(2) . . ?
C14 O2 Al1 134.1(2) . . ?
C1 N1 C15 115.9(3) . . ?
C1 N1 Al1 123.2(2) . . ?
C15 N1 Al1 119.9(2) . . ?
C8 N2 C27 115.5(3) . . ?
C8 N2 Al1 123.3(2) . . ?
C27 N2 Al1 120.8(2) . . ?
N4 N3 C18 114.3(3) . . ?
N3 N4 C21 114.0(3) . . ?
N6 N5 C33 111.6(3) . . ?
N5 N6 C30 114.0(3) . . ?
Al1 C00O H00A 109.5 . . ?
Al1 C00O H00B 109.5 . . ?
H00A C00O H00B 109.5 . . ?
Al1 C00O H00C 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
N1 C1 C2 125.1(3) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
C7 C2 C1 121.8(3) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O1 C7 C6 118.8(3) . . ?
O1 C7 C2 122.0(3) . . ?
C6 C7 C2 119.2(3) . . ?
N2 C8 C9 125.7(3) . . ?
N2 C8 H8 117.1 . . ?
C9 C8 H8 117.1 . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 C8 122.8(3) . . ?
C10 C9 C8 118.0(3) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O2 C14 C13 119.1(3) . . ?
O2 C14 C9 122.1(3) . . ?
C13 C14 C9 118.7(3) . . ?
C16 C15 C20 119.8(3) . . ?
C16 C15 N1 120.4(3) . . ?
C20 C15 N1 119.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 N3 125.1(3) . . ?
C19 C18 N3 114.9(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C26 C21 C22 119.4(7) . . ?
C22A C21 C26A 119.1(8) . . ?
C26 C21 N4 124.2(5) . . ?
C22A C21 N4 116.7(6) . . ?
C22 C21 N4 116.4(6) . . ?
C26A C21 N4 124.1(7) . . ?
C23 C22 C21 119.7(10) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25A C24 C23A 119.4(8) . . ?
C23 C24 C25 119.4(7) . . ?
C25A C24 H24 116(3) . . ?
C23 C24 H24 122(3) . . ?
C23A C24 H24 124(3) . . ?
C25 C24 H24 118(3) . . ?
C24 C25 C26 119.2(11) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 120.8(10) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C27 C28 119.5(3) . . ?
C32 C27 N2 120.4(3) . . ?
C28 C27 N2 120.0(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 N6 114.6(3) . . ?
C29 C30 N6 124.8(3) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C38 C33 C34 119.9(3) . . ?
C38 C33 N5 125.2(3) . . ?
C34 C33 N5 114.8(3) . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.7(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C21 C26A C25A 120.5(12) . . ?
C21 C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C24 C25A C26A 120.4(13) . . ?
C24 C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C22A C23A C24 121.1(10) . . ?
C22A C23A H23A 119.5 . . ?
C24 C23A H23A 119.5 . . ?
C23A C22A C21 119.5(11) . . ?
C23A C22A H22A 120.3 . . ?
C21 C22A H22A 120.3 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_Al(2)Me2
_database_code_depnum_ccdc_archive 'CCDC 2041482'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Al Cl2 N3 O'
_chemical_formula_weight         426.26

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5892(7)
_cell_length_b                   7.6293(9)
_cell_length_c                   18.1648(17)
_cell_angle_alpha                86.424(9)
_cell_angle_beta                 79.662(8)
_cell_angle_gamma                79.819(9)
_cell_volume                     1017.87(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1951
_cell_measurement_theta_min      3.8570
_cell_measurement_theta_max      26.8040

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.73959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.00(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            7985
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4127
_reflns_number_gt                2958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1112P)²+4.0430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4127
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1130
_refine_ls_wR_factor_ref         0.3017
_refine_ls_wR_factor_gt          0.2790
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3076(3) 0.0952(2) 0.08002(10) 0.0400(5) Uani 1 1 d . . . . .
Al1 Al 0.2753(2) 0.1244(3) 0.33533(10) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.3018(6) 0.1629(6) 0.2371(2) 0.0261(10) Uani 1 1 d . . . . .
N1 N 0.2263(6) 0.3800(7) 0.3590(3) 0.0196(11) Uani 1 1 d . . . . .
C1 C 0.0525(9) 0.0227(9) 0.3699(4) 0.0315(15) Uani 1 1 d . . . . .
H1A H -0.0540 0.1145 0.3664 0.047 Uiso 1 1 calc R U . . .
H1B H 0.0493 -0.0204 0.4220 0.047 Uiso 1 1 calc R U . . .
H1C H 0.0514 -0.0767 0.3384 0.047 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0018(2) 0.7849(2) 0.06481(9) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.2818(7) 0.5766(7) 0.6459(3) 0.0247(12) Uani 1 1 d . . . . .
C2 C 0.5003(8) 0.0121(9) 0.3676(4) 0.0299(15) Uani 1 1 d . . . . .
H2A H 0.5464 -0.1003 0.3419 0.045 Uiso 1 1 calc R U . . .
H2B H 0.4777 -0.0117 0.4218 0.045 Uiso 1 1 calc R U . . .
H2C H 0.5904 0.0916 0.3553 0.045 Uiso 1 1 calc R U . . .
N3 N 0.3016(7) 0.4542(8) 0.6938(3) 0.0283(13) Uani 1 1 d . . . . .
C3 C 0.2333(8) 0.3050(8) 0.1998(3) 0.0218(13) Uani 1 1 d . . . . .
C4 C 0.2258(8) 0.2952(9) 0.1235(4) 0.0253(14) Uani 1 1 d . . . . .
C5 C 0.1519(9) 0.4401(9) 0.0828(4) 0.0274(14) Uani 1 1 d . . . . .
H5 H 0.1424 0.4286 0.0320 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0918(8) 0.6030(9) 0.1171(3) 0.0236(13) Uani 1 1 d . . . . .
C7 C 0.1015(8) 0.6199(9) 0.1902(3) 0.0232(13) Uani 1 1 d . . . . .
H7 H 0.0600 0.7325 0.2125 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1715(8) 0.4742(8) 0.2333(3) 0.0212(13) Uani 1 1 d . . . . .
C9 C 0.1799(8) 0.5019(9) 0.3096(3) 0.0221(13) Uani 1 1 d . . . . .
H9 H 0.1485 0.6211 0.3258 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2378(7) 0.4328(8) 0.4317(3) 0.0192(12) Uani 1 1 d . . . . .
C11 C 0.2902(8) 0.5953(8) 0.4435(3) 0.0220(13) Uani 1 1 d . . . . .
H11 H 0.3209 0.6740 0.4024 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2965(8) 0.6386(9) 0.5148(3) 0.0237(13) Uani 1 1 d . . . . .
H12 H 0.3251 0.7514 0.5230 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2627(8) 0.5238(9) 0.5751(3) 0.0224(13) Uani 1 1 d . . . . .
C14 C 0.2128(8) 0.3614(8) 0.5636(3) 0.0220(13) Uani 1 1 d . . . . .
H14 H 0.1880 0.2809 0.6047 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1996(8) 0.3185(9) 0.4928(3) 0.0240(13) Uani 1 1 d . . . . .
H15 H 0.1638 0.2086 0.4854 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3199(8) 0.5076(10) 0.7656(3) 0.0265(14) Uani 1 1 d . . . . .
C17 C 0.2711(9) 0.6840(10) 0.7892(4) 0.0325(16) Uani 1 1 d . . . . .
H17 H 0.2227 0.7766 0.7573 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2950(10) 0.7187(11) 0.8593(4) 0.0398(18) Uani 1 1 d . . . . .
H18 H 0.2611 0.8372 0.8763 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3679(9) 0.5850(11) 0.9069(4) 0.0356(17) Uani 1 1 d . . . . .
H19 H 0.3862 0.6126 0.9549 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4124(9) 0.4134(12) 0.8830(4) 0.0388(18) Uani 1 1 d . . . . .
H20 H 0.4598 0.3209 0.9151 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3890(10) 0.3738(10) 0.8129(4) 0.0354(16) Uani 1 1 d . . . . .
H21 H 0.4203 0.2544 0.7969 0.042 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
Cl1 C4 1.725(7) . ?
Al1 O1 1.771(5) . ?
Al1 C2 1.943(7) . ?
Al1 C1 1.969(7) . ?
Al1 N1 1.979(5) . ?
O1 C3 1.319(7) . ?
N1 C9 1.299(8) . ?
N1 C10 1.426(7) . ?
Cl2 C6 1.740(6) . ?
N2 N3 1.244(8) . ?
N2 C13 1.411(8) . ?
N3 C16 1.427(8) . ?
C3 C4 1.405(8) . ?
C3 C8 1.428(9) . ?
C4 C5 1.382(9) . ?
C5 C6 1.391(9) . ?
C6 C7 1.359(9) . ?
C7 C8 1.401(9) . ?
C8 C9 1.429(8) . ?
C10 C15 1.389(8) . ?
C10 C11 1.407(9) . ?
C11 C12 1.368(8) . ?
C12 C13 1.375(9) . ?
C13 C14 1.396(9) . ?
C14 C15 1.372(8) . ?
C16 C21 1.385(10) . ?
C16 C17 1.404(10) . ?
C17 C18 1.367(9) . ?
C18 C19 1.398(11) . ?
C19 C20 1.371(11) . ?
C20 C21 1.376(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C2 112.5(3) . . ?
O1 Al1 C1 109.1(3) . . ?
C2 Al1 C1 119.4(3) . . ?
O1 Al1 N1 94.8(2) . . ?
C2 Al1 N1 109.3(3) . . ?
C1 Al1 N1 108.9(3) . . ?
C3 O1 Al1 128.2(4) . . ?
C9 N1 C10 118.9(5) . . ?
C9 N1 Al1 121.0(4) . . ?
C10 N1 Al1 120.1(4) . . ?
N3 N2 C13 115.5(6) . . ?
N2 N3 C16 115.5(6) . . ?
O1 C3 C4 120.1(5) . . ?
O1 C3 C8 122.4(5) . . ?
C4 C3 C8 117.5(6) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 Cl1 119.3(5) . . ?
C3 C4 Cl1 118.9(5) . . ?
C4 C5 C6 119.3(6) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 Cl2 120.4(5) . . ?
C5 C6 Cl2 118.8(5) . . ?
C6 C7 C8 121.1(6) . . ?
C7 C8 C3 119.4(5) . . ?
C7 C8 C9 118.2(5) . . ?
C3 C8 C9 122.4(6) . . ?
N1 C9 C8 126.5(6) . . ?
C15 C10 C11 118.8(5) . . ?
C15 C10 N1 119.0(6) . . ?
C11 C10 N1 122.2(5) . . ?
C12 C11 C10 119.2(6) . . ?
C11 C12 C13 121.9(6) . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 N2 117.8(6) . . ?
C14 C13 N2 123.2(6) . . ?
C15 C14 C13 119.7(6) . . ?
C14 C15 C10 121.2(6) . . ?
C21 C16 C17 120.2(6) . . ?
C21 C16 N3 116.2(6) . . ?
C17 C16 N3 123.5(6) . . ?
C18 C17 C16 118.2(7) . . ?
C17 C18 C19 121.9(7) . . ?
C20 C19 C18 118.9(6) . . ?
C19 C20 C21 120.6(7) . . ?
C20 C21 C16 120.2(7) . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_Al(2)2Me
_database_code_depnum_ccdc_archive 'CCDC 2041485'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 Al Cl4 N6 O2'
_chemical_formula_weight         780.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2845(3)
_cell_length_b                   22.8481(6)
_cell_length_c                   14.3230(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.101(2)
_cell_angle_gamma                90
_cell_volume                     3683.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5910
_cell_measurement_theta_min      3.6650
_cell_measurement_theta_max      71.1780

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.513
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_T_min  0.71241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            22628
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.649
_diffrn_reflns_theta_max         71.575
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7010
_reflns_number_gt                5175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;


_refine_special_details          
;
one ligand shows disorder in a 60:40 ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7010
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.01412(7) 0.90915(4) 0.40513(5) 0.0426(2) Uani 1 1 d . . . . .
Al1 Al 0.36265(8) 0.80850(3) 0.37985(6) 0.0307(2) Uani 1 1 d . . . . .
O1 O 0.2474(2) 0.85355(10) 0.41834(14) 0.0366(5) Uani 1 1 d . . . . .
N1 N 0.4562(2) 0.82008(11) 0.51374(17) 0.0352(5) Uani 1 1 d . . . . .
C1 C 0.3641(4) 0.72227(15) 0.3896(3) 0.0538(9) Uani 1 1 d . . . . .
H1A H 0.2963 0.7093 0.4234 0.081 Uiso 1 1 calc R U . . .
H1B H 0.4381 0.7096 0.4236 0.081 Uiso 1 1 calc R U . . .
H1C H 0.3587 0.7052 0.3267 0.081 Uiso 1 1 calc R U . . .
Cl2 Cl 0.12421(8) 0.97036(4) 0.76104(5) 0.0436(2) Uani 1 1 d . . . . .
O2 O 0.47760(18) 0.84938(8) 0.33197(13) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.2685(2) 0.80829(10) 0.24643(17) 0.0301(5) Uani 1 1 d . . . . .
C2 C 0.2259(3) 0.88203(12) 0.49435(19) 0.0308(6) Uani 1 1 d . . . . .
Cl3 Cl 0.70864(7) 0.90550(4) 0.33144(6) 0.0453(2) Uani 1 1 d . . . . .
N3 N 0.8476(2) 0.67301(11) 0.60325(18) 0.0372(6) Uani 1 1 d . . . . .
C3 C 0.1173(3) 0.91137(12) 0.50075(19) 0.0306(6) Uani 1 1 d . . . . .
Cl4 Cl 0.58594(12) 0.93986(6) -0.03337(7) 0.0744(3) Uani 1 1 d . . . . .
N4 N 0.9082(3) 0.65775(12) 0.53739(18) 0.0405(6) Uani 1 1 d . . . . .
C4 C 0.0877(3) 0.93956(12) 0.5806(2) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.0136 0.9591 0.5825 0.039 Uiso 1 1 calc R U . . .
N5 N -0.1293(5) 0.6588(2) 0.2264(3) 0.0317(10) Uani 0.6 1 d . . P A 1
C5 C 0.1687(3) 0.93892(12) 0.6588(2) 0.0333(6) Uani 1 1 d . . . . .
N6 N -0.1476(5) 0.6299(3) 0.1540(4) 0.0320(10) Uani 0.6 1 d . . P A 1
C6 C 0.2763(3) 0.91257(13) 0.6559(2) 0.0340(6) Uani 1 1 d . . . . .
H6 H 0.3310 0.9135 0.7094 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3072(3) 0.88395(12) 0.5745(2) 0.0310(6) Uani 1 1 d . . . . .
C28A C 0.164(3) 0.7731(11) 0.2113(11) 0.024(4) Uani 0.4 1 d . . P A 2
C33A C 0.0855(16) 0.7628(7) 0.2791(9) 0.037(3) Uani 0.4 1 d . . P A 2
H33A H 0.0959 0.7818 0.3381 0.045 Uiso 0.4 1 calc R U P A 2
C8 C 0.4196(3) 0.85358(13) 0.5781(2) 0.0346(6) Uani 1 1 d . . . . .
H8 H 0.4711 0.8587 0.6329 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5612(3) 0.78695(14) 0.5378(2) 0.0362(6) Uani 1 1 d . . . . .
C10 C 0.5840(3) 0.76339(12) 0.6271(2) 0.0324(6) Uani 1 1 d . . . . .
H10 H 0.5317 0.7715 0.6745 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6821(3) 0.72841(13) 0.6469(2) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.6989 0.7140 0.7087 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7564(3) 0.71411(13) 0.5774(2) 0.0360(6) Uani 1 1 d . . . . .
C13 C 0.7343(4) 0.73758(19) 0.4886(3) 0.0582(11) Uani 1 1 d . . . . .
H13 H 0.7853 0.7284 0.4406 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6386(4) 0.7742(2) 0.4698(3) 0.0585(11) Uani 1 1 d . . . . .
H14 H 0.6255 0.7910 0.4092 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9962(3) 0.61502(14) 0.5629(2) 0.0357(6) Uani 1 1 d . . . . .
C16 C 1.0236(3) 0.59612(13) 0.6543(2) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.9835 0.6124 0.7044 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1095(3) 0.55359(14) 0.6719(2) 0.0384(7) Uani 1 1 d . . . . .
H17 H 1.1288 0.5407 0.7342 0.046 Uiso 1 1 calc R U . . .
C18 C 1.1671(3) 0.52990(15) 0.5992(2) 0.0442(7) Uani 1 1 d . . . . .
H18 H 1.2243 0.4999 0.6114 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1422(4) 0.54941(18) 0.5093(2) 0.0542(10) Uani 1 1 d . . . . .
H19 H 1.1835 0.5334 0.4596 0.065 Uiso 1 1 calc R U . . .
C20 C 1.0570(4) 0.59238(17) 0.4908(2) 0.0509(9) Uani 1 1 d . . . . .
H20 H 1.0405 0.6062 0.4287 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4964(2) 0.87208(11) 0.25065(17) 0.0242(5) Uani 1 1 d . . . . .
C22 C 0.6042(3) 0.90054(12) 0.23741(19) 0.0299(6) Uani 1 1 d . . . . .
C23 C 0.6318(3) 0.92237(13) 0.1519(2) 0.0386(7) Uani 1 1 d . . . . .
H23 H 0.7058 0.9411 0.1450 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5491(3) 0.91639(14) 0.0763(2) 0.0411(7) Uani 1 1 d . . . . .
C25 C 0.4409(3) 0.89090(13) 0.08550(19) 0.0360(6) Uani 1 1 d . . . . .
H25 H 0.3844 0.8886 0.0332 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4134(3) 0.86806(11) 0.17232(18) 0.0266(5) Uani 1 1 d . . . . .
C27 C 0.3028(3) 0.83722(12) 0.17594(19) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.2499 0.8383 0.1213 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1634(18) 0.7729(8) 0.2414(8) 0.026(3) Uani 0.6 1 d . . P A 1
C29 C 0.1364(8) 0.7415(4) 0.1587(6) 0.0316(17) Uani 0.6 1 d . . P A 1
H29 H 0.1862 0.7450 0.1082 0.038 Uiso 0.6 1 calc R U P A 1
C30 C 0.0377(7) 0.7053(2) 0.1499(6) 0.0321(12) Uani 0.6 1 d . . P A 1
H30 H 0.0171 0.6858 0.0924 0.039 Uiso 0.6 1 calc R U P A 1
C31 C -0.0313(5) 0.6977(3) 0.2261(7) 0.0294(11) Uani 0.6 1 d . . P A 1
C32 C -0.0031(6) 0.7284(3) 0.3082(6) 0.0385(15) Uani 0.6 1 d . . P A 1
H32 H -0.0503 0.7237 0.3600 0.046 Uiso 0.6 1 calc R U P A 1
C33 C 0.0920(10) 0.7654(4) 0.3150(6) 0.0343(18) Uani 0.6 1 d . . P A 1
H33 H 0.1095 0.7865 0.3715 0.041 Uiso 0.6 1 calc R U P A 1
C34 C -0.2507(3) 0.59187(15) 0.1615(3) 0.0495(9) Uani 1 1 d . . . . .
C35 C -0.3194(4) 0.57780(15) 0.2340(2) 0.0506(9) Uani 1 1 d . . . . .
H35 H -0.3086 0.5981 0.2919 0.061 Uiso 1 1 calc R U . . .
C36 C -0.4039(4) 0.53415(16) 0.2223(2) 0.0481(8) Uani 1 1 d . . . . .
H36 H -0.4509 0.5241 0.2724 0.058 Uiso 1 1 calc R U . . .
C37 C -0.4200(3) 0.50504(14) 0.1377(2) 0.0412(7) Uani 1 1 d . . . . .
H37 H -0.4780 0.4750 0.1296 0.049 Uiso 1 1 calc R U . . .
C38 C -0.3515(3) 0.51985(15) 0.0651(2) 0.0454(8) Uani 1 1 d . . . . .
H38 H -0.3629 0.5002 0.0066 0.055 Uiso 1 1 calc R U . . .
C39 C -0.2666(3) 0.56306(17) 0.0773(3) 0.0494(8) Uani 1 1 d . . . . .
H39 H -0.2191 0.5729 0.0275 0.059 Uiso 1 1 calc R U . . .
N5A N -0.1158(8) 0.6564(4) 0.1433(5) 0.0343(16) Uani 0.4 1 d . . P A 2
N6A N -0.1810(8) 0.6428(4) 0.2059(6) 0.0313(14) Uani 0.4 1 d . . P A 2
C29A C 0.1461(10) 0.7496(5) 0.1228(8) 0.026(2) Uani 0.4 1 d . . P A 2
H29A H 0.1995 0.7580 0.0762 0.031 Uiso 0.4 1 calc R U P A 2
C30A C 0.0492(8) 0.7136(3) 0.1024(8) 0.0332(18) Uani 0.4 1 d . . P A 2
H30A H 0.0344 0.6983 0.0410 0.040 Uiso 0.4 1 calc R U P A 2
C31A C -0.0269(10) 0.6995(3) 0.1720(10) 0.0279(16) Uani 0.4 1 d . . P A 2
C32A C -0.0100(8) 0.7240(5) 0.2607(10) 0.0325(19) Uani 0.4 1 d . . P A 2
H32A H -0.0619 0.7147 0.3079 0.039 Uiso 0.4 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3 1.734(3) . ?
Al1 O2 1.776(2) . ?
Al1 O1 1.777(2) . ?
Al1 C1 1.975(3) . ?
Al1 N2 2.119(3) . ?
Al1 N1 2.138(3) . ?
O1 C2 1.306(4) . ?
N1 C8 1.289(4) . ?
N1 C9 1.428(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C5 1.736(3) . ?
O2 C21 1.306(3) . ?
N2 C27 1.289(4) . ?
N2 C28 1.43(2) . ?
N2 C28A 1.48(3) . ?
C2 C3 1.406(4) . ?
C2 C7 1.418(4) . ?
Cl3 C22 1.729(3) . ?
N3 N4 1.253(4) . ?
N3 C12 1.423(4) . ?
C3 C4 1.375(4) . ?
Cl4 C24 1.738(3) . ?
N4 C15 1.422(4) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
N5 N6 1.233(7) . ?
N5 C31 1.420(9) . ?
C5 C6 1.359(5) . ?
N6 C34 1.463(7) . ?
C6 C7 1.402(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.443(4) . ?
C28A C29A 1.378(18) . ?
C28A C33A 1.38(2) . ?
C33A C32A 1.41(2) . ?
C33A H33A 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.385(5) . ?
C9 C10 1.395(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.381(5) . ?
C15 C16 1.393(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 C26 1.412(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C25 C26 1.403(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.438(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.383(13) . ?
C28 C29 1.400(14) . ?
C29 C30 1.386(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(10) . ?
C32 C33 1.365(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.374(6) . ?
C34 C35 1.378(6) . ?
C34 N6A 1.519(10) . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N5A N6A 1.239(11) . ?
N5A C31A 1.445(13) . ?
C29A C30A 1.383(16) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.398(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.388(15) . ?
C32A H32A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 112.72(11) . . ?
O2 Al1 C1 123.32(14) . . ?
O1 Al1 C1 123.96(15) . . ?
O2 Al1 N2 89.18(9) . . ?
O1 Al1 N2 87.14(10) . . ?
C1 Al1 N2 93.60(15) . . ?
O2 Al1 N1 87.35(10) . . ?
O1 Al1 N1 88.60(10) . . ?
C1 Al1 N1 93.37(15) . . ?
N2 Al1 N1 173.01(10) . . ?
C2 O1 Al1 136.9(2) . . ?
C8 N1 C9 116.5(3) . . ?
C8 N1 Al1 123.5(2) . . ?
C9 N1 Al1 119.9(2) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 O2 Al1 136.30(19) . . ?
C27 N2 C28 122.9(5) . . ?
C27 N2 C28A 106.7(8) . . ?
C27 N2 Al1 123.1(2) . . ?
C28 N2 Al1 114.0(5) . . ?
C28A N2 Al1 129.9(8) . . ?
O1 C2 C3 120.4(3) . . ?
O1 C2 C7 122.9(3) . . ?
C3 C2 C7 116.7(3) . . ?
N4 N3 C12 114.3(3) . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 Cl1 118.8(2) . . ?
C2 C3 Cl1 118.3(2) . . ?
N3 N4 C15 114.0(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N6 N5 C31 114.6(6) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 Cl2 121.5(2) . . ?
C4 C5 Cl2 117.4(2) . . ?
N5 N6 C34 110.0(6) . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 C8 117.7(3) . . ?
C2 C7 C8 122.0(3) . . ?
C29A C28A C33A 121(2) . . ?
C29A C28A N2 126.0(19) . . ?
C33A C28A N2 112.8(13) . . ?
C28A C33A C32A 119.9(15) . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
N1 C8 C7 125.8(3) . . ?
N1 C8 H8 117.1 . . ?
C7 C8 H8 117.1 . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 N1 119.8(3) . . ?
C10 C9 N1 121.4(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 N3 115.6(3) . . ?
C13 C12 N3 124.9(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C20 C15 C16 119.9(3) . . ?
C20 C15 N4 116.1(3) . . ?
C16 C15 N4 124.0(3) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O2 C21 C22 120.1(2) . . ?
O2 C21 C26 122.8(2) . . ?
C22 C21 C26 117.0(2) . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 Cl3 119.0(2) . . ?
C21 C22 Cl3 118.3(2) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 Cl4 119.5(3) . . ?
C23 C24 Cl4 119.0(3) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 C27 117.5(3) . . ?
C21 C26 C27 122.1(2) . . ?
N2 C27 C26 126.1(3) . . ?
N2 C27 H27 116.9 . . ?
C26 C27 H27 116.9 . . ?
C33 C28 C29 118.5(15) . . ?
C33 C28 N2 123.9(11) . . ?
C29 C28 N2 117.5(10) . . ?
C30 C29 C28 120.6(10) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 N5 116.5(7) . . ?
C30 C31 N5 123.9(8) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 121.4(10) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C39 C34 C35 120.3(3) . . ?
C39 C34 N6 106.0(4) . . ?
C35 C34 N6 133.4(4) . . ?
C39 C34 N6A 140.0(5) . . ?
C35 C34 N6A 99.5(4) . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C34 C39 C38 120.0(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N6A N5A C31A 113.7(10) . . ?
N5A N6A C34 101.9(9) . . ?
C28A C29A C30A 119.4(15) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A H29A 120.3 . . ?
C29A C30A C31A 120.2(9) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 120.6(8) . . ?
C32A C31A N5A 125.5(12) . . ?
C30A C31A N5A 113.8(10) . . ?
C31A C32A C33A 118.6(10) . . ?
C31A C32A H32A 120.7 . . ?
C33A C32A H32A 120.7 . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Zn(3)2
_database_code_depnum_ccdc_archive 'CCDC 2041486'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H60 N6 O2 Zn [+ solvent]'
_chemical_formula_sum            'C54 H60 N6 O2 Zn'
_chemical_formula_weight         890.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0316(5)
_cell_length_b                   18.68720(10)
_cell_length_c                   23.2771(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.619(4)
_cell_angle_gamma                90
_cell_volume                     5630.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4310
_cell_measurement_theta_min      2.0770
_cell_measurement_theta_max      24.3370

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.739
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.313
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_T_min  0.74484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.816
_oxdiff_exptl_absorpt_empirical_full_max 1.275
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            22281
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10309
_reflns_number_gt                6170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the asymmetric unit contains one molecule of toluene 
and half a molecule of CH2Cl2 which could not be modelled satisfactory 
and hence were squeezed out. 
The resulting better fit of the structure after squeezing helped 
to model a disorder within the main molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+4.6239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10309
_refine_ls_number_parameters     648
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9825(3) 0.1955(2) 0.43619(16) 0.0456(10) Uani 1 1 d . . . . .
C2 C 1.0669(3) 0.1478(2) 0.45514(17) 0.0519(11) Uani 1 1 d . . . . .
C3 C 1.1183(3) 0.1153(3) 0.41402(18) 0.0642(13) Uani 1 1 d . . . . .
H3 H 1.173607 0.084043 0.427078 0.077 Uiso 1 1 calc R U . . .
C4 C 1.0953(3) 0.1247(3) 0.35435(19) 0.0649(13) Uani 1 1 d . . . . .
C5 C 1.0166(3) 0.1708(3) 0.33648(18) 0.0618(13) Uani 1 1 d . . . . .
H5 H 1.000312 0.179438 0.296239 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9584(3) 0.2064(2) 0.37584(16) 0.0491(11) Uani 1 1 d . . . . .
C7 C 1.0975(3) 0.1339(3) 0.51956(18) 0.0630(13) Uani 1 1 d . . . . .
C8 C 1.1349(4) 0.2030(3) 0.54936(19) 0.0849(18) Uani 1 1 d . . . . .
H8A H 1.146610 0.195314 0.591248 0.127 Uiso 1 1 calc R U . . .
H8B H 1.082647 0.240408 0.540743 0.127 Uiso 1 1 calc R U . . .
H8C H 1.199660 0.218001 0.535303 0.127 Uiso 1 1 calc R U . . .
C9 C 1.0058(3) 0.1026(3) 0.54767(18) 0.0674(14) Uani 1 1 d . . . . .
H9A H 1.027117 0.093663 0.588808 0.101 Uiso 1 1 calc R U . . .
H9B H 0.983820 0.057521 0.528524 0.101 Uiso 1 1 calc R U . . .
H9C H 0.948304 0.136663 0.543547 0.101 Uiso 1 1 calc R U . . .
C10 C 1.1862(4) 0.0788(4) 0.5294(2) 0.094(2) Uani 1 1 d . . . . .
H10A H 1.204622 0.071522 0.571035 0.141 Uiso 1 1 calc R U . . .
H10B H 1.246433 0.096639 0.512256 0.141 Uiso 1 1 calc R U . . .
H10C H 1.163698 0.033236 0.511262 0.141 Uiso 1 1 calc R U . . .
C11 C 1.1575(3) 0.0803(4) 0.3132(2) 0.0792(16) Uani 1 1 d . . . . .
C12 C 1.1452(4) -0.0011(3) 0.3256(3) 0.0997(19) Uani 1 1 d . . . . .
H12A H 1.187392 -0.028853 0.301436 0.150 Uiso 1 1 calc R U . . .
H12B H 1.072477 -0.014786 0.316720 0.150 Uiso 1 1 calc R U . . .
H12C H 1.167872 -0.010713 0.366484 0.150 Uiso 1 1 calc R U . . .
C13 C 1.2721(3) 0.1007(3) 0.3250(2) 0.0926(19) Uani 1 1 d . . . . .
H13A H 1.311474 0.074961 0.298101 0.139 Uiso 1 1 calc R U . . .
H13B H 1.298270 0.087865 0.364818 0.139 Uiso 1 1 calc R U . . .
H13C H 1.279800 0.152376 0.319592 0.139 Uiso 1 1 calc R U . . .
C14 C 1.1200(4) 0.0928(4) 0.2512(2) 0.105(2) Uani 1 1 d . . . . .
H14A H 1.157927 0.061720 0.227003 0.157 Uiso 1 1 calc R U . . .
H14B H 1.131381 0.142922 0.241385 0.157 Uiso 1 1 calc R U . . .
H14C H 1.046076 0.081815 0.244226 0.157 Uiso 1 1 calc R U . . .
C15 C 0.8717(3) 0.2478(2) 0.35049(16) 0.0491(11) Uani 1 1 d . . . . .
H15 H 0.868947 0.256958 0.310192 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7154(3) 0.3121(2) 0.34408(16) 0.0467(10) Uani 1 1 d . . . . .
C17 C 0.7310(3) 0.3635(2) 0.30371(18) 0.0554(11) Uani 1 1 d . . . . .
H17 H 0.799084 0.374148 0.295503 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6470(4) 0.4002(2) 0.27473(18) 0.0610(12) Uani 1 1 d . . . . .
H18 H 0.657840 0.436582 0.247541 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5477(4) 0.3831(2) 0.28604(19) 0.0569(12) Uani 1 1 d . . . . .
C20 C 0.5328(3) 0.3323(2) 0.32661(18) 0.0597(12) Uani 1 1 d . . . . .
H20 H 0.464823 0.321105 0.334727 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6157(3) 0.2977(2) 0.35545(18) 0.0565(11) Uani 1 1 d . . . . .
H21 H 0.604487 0.263050 0.383925 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3738(4) 0.4950(2) 0.19829(18) 0.0582(12) Uani 1 1 d . . . . .
C23 C 0.3859(4) 0.5481(3) 0.1586(2) 0.0687(13) Uani 1 1 d . . . . .
H23 H 0.452983 0.562374 0.150907 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2998(5) 0.5799(3) 0.1303(2) 0.0814(16) Uani 1 1 d . . . . .
H24 H 0.307659 0.616494 0.102780 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2047(5) 0.5605(3) 0.1408(2) 0.0781(15) Uani 1 1 d . . . . .
H25 H 0.146152 0.582900 0.120209 0.094 Uiso 1 1 calc R U . . .
C26 C 0.1910(4) 0.5085(3) 0.1808(2) 0.0819(16) Uani 1 1 d . . . . .
H26 H 0.123503 0.495474 0.188640 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2773(4) 0.4751(3) 0.2098(2) 0.0714(14) Uani 1 1 d . . . . .
H27 H 0.269246 0.438753 0.237402 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6365(3) 0.25341(19) 0.53337(14) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.5648(3) 0.20929(19) 0.55879(15) 0.0377(9) Uani 1 1 d . . . . .
C30 C 0.5092(3) 0.2390(2) 0.59965(15) 0.0437(9) Uani 1 1 d . . . . .
H30 H 0.462684 0.208892 0.616942 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5165(3) 0.3107(2) 0.61748(16) 0.0459(10) Uani 1 1 d . . . . .
C32 C 0.5858(3) 0.3523(2) 0.59350(16) 0.0478(10) Uani 1 1 d . . . . .
H32 H 0.593545 0.400792 0.605463 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6472(3) 0.3265(2) 0.55144(15) 0.0411(9) Uani 1 1 d . . . . .
C34 C 0.5493(3) 0.1312(2) 0.54003(17) 0.0431(9) Uani 1 1 d . . . . .
C35 C 0.5010(3) 0.1293(2) 0.47695(17) 0.0577(12) Uani 1 1 d . . . . .
H35A H 0.493269 0.079486 0.464041 0.087 Uiso 1 1 calc R U . . .
H35B H 0.545868 0.154807 0.452787 0.087 Uiso 1 1 calc R U . . .
H35C H 0.433097 0.152393 0.473617 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6520(3) 0.0898(2) 0.5476(2) 0.0606(12) Uani 1 1 d . . . . .
H36A H 0.639518 0.039798 0.536260 0.091 Uiso 1 1 calc R U . . .
H36B H 0.681857 0.091947 0.588181 0.091 Uiso 1 1 calc R U . . .
H36C H 0.700135 0.111371 0.523177 0.091 Uiso 1 1 calc R U . . .
C37 C 0.4761(3) 0.0923(2) 0.57643(19) 0.0627(12) Uani 1 1 d . . . . .
H37A H 0.465305 0.043173 0.562235 0.094 Uiso 1 1 calc R U . . .
H37B H 0.409750 0.117428 0.573432 0.094 Uiso 1 1 calc R U . . .
H37C H 0.506540 0.091282 0.616946 0.094 Uiso 1 1 calc R U . . .
C38 C 0.4472(4) 0.3378(3) 0.66218(19) 0.0620(12) Uani 1 1 d . . . . .
C39 C 0.3343(4) 0.3260(4) 0.6389(2) 0.108(2) Uani 1 1 d . . . . .
H39A H 0.289849 0.347454 0.665450 0.162 Uiso 1 1 calc R U . . .
H39B H 0.320311 0.274548 0.635572 0.162 Uiso 1 1 calc R U . . .
H39C H 0.320142 0.348399 0.600754 0.162 Uiso 1 1 calc R U . . .
C40 C 0.4708(5) 0.2964(4) 0.7185(2) 0.116(2) Uani 1 1 d . . . . .
H40A H 0.421250 0.309957 0.745206 0.174 Uiso 1 1 calc R U . . .
H40B H 0.540988 0.307712 0.735918 0.174 Uiso 1 1 calc R U . . .
H40C H 0.465306 0.244984 0.710557 0.174 Uiso 1 1 calc R U . . .
C41 C 0.4615(6) 0.4172(3) 0.6732(3) 0.149(3) Uani 1 1 d . . . . .
H41A H 0.413168 0.433371 0.699735 0.224 Uiso 1 1 calc R U . . .
H41B H 0.448149 0.443234 0.636528 0.224 Uiso 1 1 calc R U . . .
H41C H 0.532511 0.426423 0.690383 0.224 Uiso 1 1 calc R U . . .
C42 C 0.7135(3) 0.3775(2) 0.52989(16) 0.0459(10) Uani 1 1 d . . . . .
H42 H 0.710004 0.424602 0.544847 0.055 Uiso 1 1 calc R U . . .
N5 N 0.9861(4) 0.6012(3) 0.4056(3) 0.0476(17) Uani 0.789(12) 1 d . . P A 1
N6 N 1.0556(5) 0.5856(5) 0.3751(3) 0.0483(17) Uani 0.789(12) 1 d . . P A 1
C43 C 0.8281(3) 0.4306(2) 0.47270(19) 0.0377(16) Uani 0.789(12) 1 d G . P A 1
C44 C 0.7908(2) 0.5002(2) 0.4733(2) 0.0482(17) Uani 0.789(12) 1 d G . P A 1
H44 H 0.728553 0.510015 0.489440 0.058 Uiso 0.789(12) 1 calc R U P A 1
C45 C 0.8446(3) 0.5556(2) 0.4504(2) 0.0492(17) Uani 0.789(12) 1 d G . P A 1
H45 H 0.819113 0.603180 0.450840 0.059 Uiso 0.789(12) 1 calc R U P A 1
C46 C 0.9357(4) 0.5413(2) 0.42684(18) 0.0411(16) Uani 0.789(12) 1 d G . P A 1
C47 C 0.9730(4) 0.4716(2) 0.42620(18) 0.0457(17) Uani 0.789(12) 1 d G . P A 1
H47 H 1.035303 0.461862 0.410095 0.055 Uiso 0.789(12) 1 calc R U P A 1
C48 C 0.9192(4) 0.41629(19) 0.4491(2) 0.0434(16) Uani 0.789(12) 1 d G . P A 1
H48 H 0.944745 0.368696 0.448695 0.052 Uiso 0.789(12) 1 calc R U P A 1
N5A N 1.049(2) 0.5551(12) 0.3864(12) 0.061(9) Uani 0.211(12) 1 d D U P A 2
N6A N 1.016(2) 0.6195(11) 0.3899(12) 0.053(7) Uani 0.211(12) 1 d D U P A 2
C43A C 0.8526(14) 0.4137(9) 0.4647(9) 0.048(7) Uani 0.211(12) 1 d G U P A 2
C44A C 0.8128(12) 0.4807(10) 0.4487(9) 0.047(6) Uani 0.211(12) 1 d G U P A 2
H44A H 0.744058 0.492646 0.454876 0.057 Uiso 0.211(12) 1 calc R U P A 2
C45A C 0.8736(14) 0.5303(10) 0.4236(9) 0.047(7) Uani 0.211(12) 1 d G U P A 2
H45A H 0.846358 0.576081 0.412666 0.057 Uiso 0.211(12) 1 calc R U P A 2
C46A C 0.9741(15) 0.5128(11) 0.4146(7) 0.048(7) Uani 0.211(12) 1 d G U P A 2
C47A C 1.0140(14) 0.4458(11) 0.4306(8) 0.049(7) Uani 0.211(12) 1 d G U P A 2
H47A H 1.082699 0.433890 0.424452 0.059 Uiso 0.211(12) 1 calc R U P A 2
C48A C 0.9532(16) 0.3963(9) 0.4557(9) 0.070(9) Uani 0.211(12) 1 d G U P A 2
H48A H 0.980400 0.350454 0.466662 0.084 Uiso 0.211(12) 1 calc R U P A 2
C49 C 1.1075(3) 0.6482(3) 0.35646(19) 0.0619(13) Uani 1 1 d . . . . .
C50 C 1.1045(4) 0.7162(3) 0.3783(2) 0.0711(14) Uani 1 1 d . . . . .
H50 H 1.060515 0.726920 0.406960 0.085 Uiso 1 1 calc R U . . .
C51 C 1.1662(4) 0.7692(3) 0.3584(2) 0.0809(16) Uani 1 1 d . . . . .
H51 H 1.165314 0.816258 0.373772 0.097 Uiso 1 1 calc R U . . .
C52 C 1.2285(4) 0.7532(4) 0.3163(2) 0.0854(19) Uani 1 1 d . . . . .
H52 H 1.271303 0.789168 0.302762 0.102 Uiso 1 1 calc R U . . .
C53 C 1.2290(4) 0.6854(4) 0.2937(2) 0.0829(17) Uani 1 1 d . . . . .
H53 H 1.270722 0.675069 0.263934 0.100 Uiso 1 1 calc R U . . .
C54 C 1.1695(4) 0.6324(3) 0.31396(19) 0.0709(14) Uani 1 1 d . . . . .
H54 H 1.171024 0.585257 0.298796 0.085 Uiso 1 1 calc R U . . .
N1 N 0.7970(2) 0.27414(18) 0.37606(13) 0.0450(8) Uani 1 1 d . . . . .
N2 N 0.7785(2) 0.36797(17) 0.49230(13) 0.0445(8) Uani 1 1 d . . . . .
N3 N 0.4557(7) 0.4151(3) 0.2591(3) 0.051(2) Uani 0.86(2) 1 d . . P B 1
N4 N 0.4682(7) 0.4635(3) 0.2240(2) 0.049(2) Uani 0.86(2) 1 d . . P B 1
N3A N 0.517(4) 0.450(3) 0.237(2) 0.084(16) Uani 0.14(2) 1 d D U P B 2
N4A N 0.425(3) 0.431(3) 0.248(2) 0.066(16) Uani 0.14(2) 1 d D U P B 2
O1 O 0.9323(2) 0.22560(15) 0.47494(10) 0.0517(7) Uani 1 1 d . . . . .
O2 O 0.68847(19) 0.22647(13) 0.49335(10) 0.0444(6) Uani 1 1 d . . . . .
Zn1 Zn 0.80068(4) 0.27069(3) 0.46200(2) 0.04714(16) Uani 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
C1 O1 1.302(4) . ?
C1 C6 1.419(5) . ?
C1 C2 1.444(6) . ?
C2 C3 1.372(6) . ?
C2 C7 1.529(5) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(6) . ?
C4 C11 1.562(7) . ?
C5 C6 1.420(6) . ?
C5 H5 0.9500 . ?
C6 C15 1.439(6) . ?
C7 C8 1.521(7) . ?
C7 C9 1.542(5) . ?
C7 C10 1.545(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.488(6) . ?
C11 C13 1.536(6) . ?
C11 C12 1.560(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.295(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 C21 1.382(5) . ?
C16 N1 1.416(5) . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(6) . ?
C19 N3 1.420(11) . ?
C19 N3A 1.71(6) . ?
C19 N4A 1.95(5) . ?
C20 C21 1.367(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.367(6) . ?
C22 C23 1.377(6) . ?
C22 N4 1.431(11) . ?
C22 N4A 1.74(6) . ?
C23 C24 1.370(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.341(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O2 1.313(4) . ?
C28 C29 1.425(5) . ?
C28 C33 1.431(5) . ?
C29 C30 1.377(5) . ?
C29 C34 1.529(5) . ?
C30 C31 1.402(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(5) . ?
C31 C38 1.540(5) . ?
C32 C33 1.418(5) . ?
C32 H32 0.9500 . ?
C33 C42 1.417(5) . ?
C34 C35 1.529(5) . ?
C34 C37 1.531(5) . ?
C34 C36 1.539(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.513(7) . ?
C38 C40 1.522(7) . ?
C38 C39 1.525(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N2 1.298(4) . ?
C42 H42 0.9500 . ?
N5 N6 1.248(7) . ?
N5 C46 1.416(7) . ?
N6 C49 1.444(8) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 N2 1.437(4) . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N5A N6A 1.280(19) . ?
N5A C46A 1.46(4) . ?
N6A C49 1.59(3) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C43A N2 1.489(13) . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C49 C50 1.369(7) . ?
C49 C54 1.379(6) . ?
C50 C51 1.389(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.370(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N1 Zn1 1.996(3) . ?
N2 Zn1 1.983(3) . ?
N3 N4 1.242(7) . ?
N3A N4A 1.30(2) . ?
O1 Zn1 1.903(3) . ?
O2 Zn1 1.897(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 123.5(4) . . ?
O1 C1 C2 118.8(3) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 121.1(4) . . ?
C1 C2 C7 120.5(4) . . ?
C2 C3 C4 124.9(4) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C11 124.9(4) . . ?
C3 C4 C11 118.4(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C15 123.9(4) . . ?
C5 C6 C15 116.1(3) . . ?
C8 C7 C2 109.6(4) . . ?
C8 C7 C9 110.6(4) . . ?
C2 C7 C9 110.7(3) . . ?
C8 C7 C10 107.7(4) . . ?
C2 C7 C10 111.4(4) . . ?
C9 C7 C10 106.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 109.8(4) . . ?
C14 C11 C12 107.7(5) . . ?
C13 C11 C12 109.1(4) . . ?
C14 C11 C4 112.1(4) . . ?
C13 C11 C4 108.7(4) . . ?
C12 C11 C4 109.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 127.7(4) . . ?
N1 C15 H15 116.1 . . ?
C6 C15 H15 116.1 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 N1 123.2(4) . . ?
C21 C16 N1 117.9(4) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 N3 114.7(4) . . ?
C18 C19 N3 125.3(5) . . ?
C20 C19 N3A 157.9(14) . . ?
C18 C19 N3A 81.8(14) . . ?
C20 C19 N4A 117.1(16) . . ?
C18 C19 N4A 122.8(16) . . ?
N3A C19 N4A 41.0(9) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C27 C22 C23 120.4(5) . . ?
C27 C22 N4 124.9(5) . . ?
C23 C22 N4 114.7(5) . . ?
C27 C22 N4A 88.5(12) . . ?
C23 C22 N4A 151.1(13) . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 119.6(5) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O2 C28 C29 119.3(3) . . ?
O2 C28 C33 122.3(3) . . ?
C29 C28 C33 118.4(3) . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 C34 121.3(3) . . ?
C28 C29 C34 120.3(3) . . ?
C29 C30 C31 124.5(4) . . ?
C29 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C32 C31 C30 116.8(4) . . ?
C32 C31 C38 123.9(4) . . ?
C30 C31 C38 119.3(4) . . ?
C31 C32 C33 122.9(4) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C42 C33 C32 115.5(4) . . ?
C42 C33 C28 125.5(3) . . ?
C32 C33 C28 119.0(3) . . ?
C29 C34 C35 108.8(3) . . ?
C29 C34 C37 111.5(3) . . ?
C35 C34 C37 107.9(3) . . ?
C29 C34 C36 111.2(3) . . ?
C35 C34 C36 110.7(3) . . ?
C37 C34 C36 106.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C40 110.1(5) . . ?
C41 C38 C39 107.3(5) . . ?
C40 C38 C39 108.8(5) . . ?
C41 C38 C31 111.5(4) . . ?
C40 C38 C31 109.8(4) . . ?
C39 C38 C31 109.2(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C33 128.2(4) . . ?
N2 C42 H42 115.9 . . ?
C33 C42 H42 115.9 . . ?
N6 N5 C46 114.2(7) . . ?
N5 N6 C49 112.2(8) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 N2 126.1(3) . . ?
C48 C43 N2 113.9(3) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 N5 115.9(4) . . ?
C47 C46 N5 124.1(4) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
N6A N5A C46A 104(3) . . ?
N5A N6A C49 91(3) . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A N2 113.1(11) . . ?
C48A C43A N2 126.9(11) . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A N5A 128.8(16) . . ?
C47A C46A N5A 111.2(16) . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C50 C49 C54 120.6(4) . . ?
C50 C49 N6 127.3(5) . . ?
C54 C49 N6 112.0(5) . . ?
C50 C49 N6A 94.4(9) . . ?
C54 C49 N6A 144.3(10) . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 119.6(6) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C49 C54 H54 120.3 . . ?
C15 N1 C16 120.5(3) . . ?
C15 N1 Zn1 121.0(3) . . ?
C16 N1 Zn1 118.2(2) . . ?
C42 N2 C43 117.1(4) . . ?
C42 N2 C43A 135.9(9) . . ?
C42 N2 Zn1 119.9(2) . . ?
C43 N2 Zn1 123.0(3) . . ?
C43A N2 Zn1 104.2(8) . . ?
N4 N3 C19 115.4(9) . . ?
N3 N4 C22 113.7(9) . . ?
N4A N3A C19 80(4) . . ?
N3A N4A C22 88(5) . . ?
N3A N4A C19 59(4) . . ?
C22 N4A C19 148(3) . . ?
C1 O1 Zn1 126.7(2) . . ?
C28 O2 Zn1 126.1(2) . . ?
O2 Zn1 O1 117.81(11) . . ?
O2 Zn1 N2 96.45(12) . . ?
O1 Zn1 N2 121.00(12) . . ?
O2 Zn1 N1 117.96(12) . . ?
O1 Zn1 N1 95.17(12) . . ?
N2 Zn1 N1 109.82(13) . . ?

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
O1 C1 C2 C3 178.9(4) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
O1 C1 C2 C7 -0.8(6) . . . . ?
C6 C1 C2 C7 179.7(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C7 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C2 C3 C4 C11 -176.6(5) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
C11 C4 C5 C6 175.9(5) . . . . ?
O1 C1 C6 C5 -179.4(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
O1 C1 C6 C15 -4.4(6) . . . . ?
C2 C1 C6 C15 175.0(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C4 C5 C6 C15 -174.2(4) . . . . ?
C3 C2 C7 C8 116.9(5) . . . . ?
C1 C2 C7 C8 -63.5(5) . . . . ?
C3 C2 C7 C9 -120.8(5) . . . . ?
C1 C2 C7 C9 58.9(6) . . . . ?
C3 C2 C7 C10 -2.2(6) . . . . ?
C1 C2 C7 C10 177.4(4) . . . . ?
C5 C4 C11 C14 -1.0(8) . . . . ?
C3 C4 C11 C14 176.5(5) . . . . ?
C5 C4 C11 C13 120.5(5) . . . . ?
C3 C4 C11 C13 -62.0(6) . . . . ?
C5 C4 C11 C12 -120.4(5) . . . . ?
C3 C4 C11 C12 57.1(6) . . . . ?
C1 C6 C15 N1 -8.6(7) . . . . ?
C5 C6 C15 N1 166.6(4) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
N1 C16 C17 C18 -178.4(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C17 C18 C19 N3 -178.8(5) . . . . ?
C17 C18 C19 N3A 178.6(15) . . . . ?
C17 C18 C19 N4A 179.9(19) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
N3 C19 C20 C21 179.9(4) . . . . ?
N3A C19 C20 C21 -172(4) . . . . ?
N4A C19 C20 C21 -178.9(18) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C17 C16 C21 C20 1.5(6) . . . . ?
N1 C16 C21 C20 179.7(4) . . . . ?
C27 C22 C23 C24 -0.8(7) . . . . ?
N4 C22 C23 C24 178.0(4) . . . . ?
N4A C22 C23 C24 179(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C24 C25 C26 C27 -1.2(8) . . . . ?
C23 C22 C27 C26 0.4(7) . . . . ?
N4 C22 C27 C26 -178.2(4) . . . . ?
N4A C22 C27 C26 -179.3(18) . . . . ?
C25 C26 C27 C22 0.6(8) . . . . ?
O2 C28 C29 C30 -178.4(3) . . . . ?
C33 C28 C29 C30 -0.1(5) . . . . ?
O2 C28 C29 C34 0.6(5) . . . . ?
C33 C28 C29 C34 178.8(3) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C34 C29 C30 C31 -177.6(4) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C29 C30 C31 C38 178.0(4) . . . . ?
C30 C31 C32 C33 1.4(6) . . . . ?
C38 C31 C32 C33 -178.6(4) . . . . ?
C31 C32 C33 C42 178.4(4) . . . . ?
C31 C32 C33 C28 -0.3(6) . . . . ?
O2 C28 C33 C42 -0.8(6) . . . . ?
C29 C28 C33 C42 -179.0(3) . . . . ?
O2 C28 C33 C32 177.9(3) . . . . ?
C29 C28 C33 C32 -0.3(5) . . . . ?
C30 C29 C34 C35 112.8(4) . . . . ?
C28 C29 C34 C35 -66.1(4) . . . . ?
C30 C29 C34 C37 -6.0(5) . . . . ?
C28 C29 C34 C37 175.0(3) . . . . ?
C30 C29 C34 C36 -124.9(4) . . . . ?
C28 C29 C34 C36 56.2(5) . . . . ?
C32 C31 C38 C41 3.4(7) . . . . ?
C30 C31 C38 C41 -176.5(5) . . . . ?
C32 C31 C38 C40 -118.9(5) . . . . ?
C30 C31 C38 C40 61.1(6) . . . . ?
C32 C31 C38 C39 121.8(5) . . . . ?
C30 C31 C38 C39 -58.2(6) . . . . ?
C32 C33 C42 N2 178.7(4) . . . . ?
C28 C33 C42 N2 -2.7(6) . . . . ?
C46 N5 N6 C49 -177.6(5) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
N2 C43 C44 C45 -176.9(4) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 N5 -178.8(4) . . . . ?
N6 N5 C46 C45 -166.9(4) . . . . ?
N6 N5 C46 C47 14.4(7) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
N5 C46 C47 C48 178.7(4) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
N2 C43 C48 C47 177.3(4) . . . . ?
C46A N5A N6A C49 -179.1(17) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
N2 C43A C44A C45A 178.5(15) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C44A C45A C46A N5A 176(2) . . . . ?
N6A N5A C46A C45A 22(3) . . . . ?
N6A N5A C46A C47A -161.4(18) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
N5A C46A C47A C48A -177.0(18) . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
N2 C43A C48A C47A -178.3(17) . . . . ?
N5 N6 C49 C50 15.5(8) . . . . ?
N5 N6 C49 C54 -168.1(5) . . . . ?
N5A N6A C49 C50 -156.9(17) . . . . ?
N5A N6A C49 C54 34(3) . . . . ?
C54 C49 C50 C51 -1.4(7) . . . . ?
N6 C49 C50 C51 174.7(5) . . . . ?
N6A C49 C50 C51 -174.2(10) . . . . ?
C49 C50 C51 C52 1.0(7) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C52 C53 C54 C49 1.3(7) . . . . ?
C50 C49 C54 C53 0.3(7) . . . . ?
N6 C49 C54 C53 -176.4(5) . . . . ?
N6A C49 C54 C53 167.9(16) . . . . ?
C6 C15 N1 C16 -178.0(4) . . . . ?
C6 C15 N1 Zn1 8.0(6) . . . . ?
C17 C16 N1 C15 -45.6(6) . . . . ?
C21 C16 N1 C15 136.2(4) . . . . ?
C17 C16 N1 Zn1 128.6(3) . . . . ?
C21 C16 N1 Zn1 -49.6(4) . . . . ?
C33 C42 N2 C43 172.9(4) . . . . ?
C33 C42 N2 C43A 179.7(11) . . . . ?
C33 C42 N2 Zn1 -4.4(5) . . . . ?
C44 C43 N2 C42 -23.7(5) . . . . ?
C48 C43 N2 C42 159.2(3) . . . . ?
C44 C43 N2 Zn1 153.5(2) . . . . ?
C48 C43 N2 Zn1 -23.5(4) . . . . ?
C44A C43A N2 C42 -42.0(17) . . . . ?
C48A C43A N2 C42 136.4(11) . . . . ?
C44A C43A N2 Zn1 141.7(9) . . . . ?
C48A C43A N2 Zn1 -40.0(12) . . . . ?
C20 C19 N3 N4 177.0(5) . . . . ?
C18 C19 N3 N4 -2.1(8) . . . . ?
C19 N3 N4 C22 -179.2(4) . . . . ?
C27 C22 N4 N3 -0.3(7) . . . . ?
C23 C22 N4 N3 -179.1(5) . . . . ?
C20 C19 N3A N4A -10(6) . . . . ?
C18 C19 N3A N4A 178(3) . . . . ?
C19 N3A N4A C22 -178(2) . . . . ?
C27 C22 N4A N3A -180(3) . . . . ?
C23 C22 N4A N3A 1(6) . . . . ?
C27 C22 N4A C19 178(6) . . . . ?
C23 C22 N4A C19 -2(9) . . . . ?
C6 C1 O1 Zn1 15.8(5) . . . . ?
C2 C1 O1 Zn1 -163.6(3) . . . . ?
C29 C28 O2 Zn1 -170.4(2) . . . . ?
C33 C28 O2 Zn1 11.4(5) . . . . ?
C28 O2 Zn1 O1 115.8(3) . . . . ?
C28 O2 Zn1 N2 -14.4(3) . . . . ?
C28 O2 Zn1 N1 -130.9(3) . . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_Al(3)Me2
_database_code_depnum_ccdc_archive 'CCDC 2041483'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H72 Al2 N6 O2'
_chemical_formula_weight         939.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   28.7883(9)
_cell_length_b                   6.7471(2)
_cell_length_c                   28.8005(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.036(4)
_cell_angle_gamma                90
_cell_volume                     5508.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3479
_cell_measurement_theta_min      4.0200
_cell_measurement_theta_max      68.7670

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  10000000.000
_exptl_absorpt_correction_T_max  -0.010
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.490
_oxdiff_exptl_absorpt_empirical_full_max 1.672
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            16895
_diffrn_reflns_av_unetI/netI     0.1761
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.666
_diffrn_reflns_theta_max         70.981
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16895
_reflns_number_gt                9091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+47.2137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16895
_refine_ls_number_parameters     688
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.1731
_refine_ls_wR_factor_ref         0.4281
_refine_ls_wR_factor_gt          0.4070
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.28026(12) 0.5385(6) 0.43121(13) 0.0336(8) Uani 1 1 d . . . . .
O1 O 0.2483(3) 0.6424(13) 0.4729(3) 0.0343(18) Uani 1 1 d . . . . .
N1 N 0.3299(3) 0.4263(14) 0.4805(4) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.5037(3) 0.1756(15) 0.4333(3) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.5393(3) 0.1709(16) 0.4662(3) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.3070(6) 0.742(2) 0.3958(5) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.3399 0.7090 0.3944 0.075 Uiso 1 1 calc R U . . .
H1B H 0.3056 0.8704 0.4113 0.075 Uiso 1 1 calc R U . . .
H1C H 0.2888 0.7487 0.3637 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2451(5) 0.318(3) 0.3977(5) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.2671 0.2283 0.3858 0.086 Uiso 1 1 calc R U . . .
H2B H 0.2223 0.3699 0.3712 0.086 Uiso 1 1 calc R U . . .
H2C H 0.2284 0.2462 0.4193 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3749(3) 0.3623(17) 0.4701(4) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.3782(4) 0.286(2) 0.4268(4) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.3505 0.2786 0.4035 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4204(4) 0.2207(19) 0.4157(4) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.4214 0.1682 0.3853 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4610(4) 0.2314(18) 0.4488(4) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.4590(3) 0.3083(17) 0.4932(4) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.4869 0.3149 0.5163 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4163(4) 0.376(2) 0.5040(4) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.4153 0.4311 0.5342 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5828(4) 0.1344(16) 0.4504(4) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5894(4) 0.1230(19) 0.4043(4) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.5634 0.1353 0.3792 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6342(4) 0.094(2) 0.3951(5) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.6391 0.0911 0.3633 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6715(4) 0.0686(18) 0.4302(5) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.7019 0.0459 0.4228 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6657(4) 0.0755(18) 0.4764(5) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.6920 0.0586 0.5010 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6206(4) 0.1078(16) 0.4873(5) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.6160 0.1115 0.5192 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3229(4) 0.4061(16) 0.5235(4) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.3468 0.3411 0.5451 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2823(3) 0.4730(16) 0.5415(4) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.2828(4) 0.4187(18) 0.5895(4) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.3071 0.3353 0.6054 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2479(4) 0.487(2) 0.6130(4) 0.038(3) Uani 1 1 d D . . . .
C19 C 0.2109(4) 0.6059(18) 0.5864(4) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.1856 0.6464 0.6015 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2103(4) 0.6636(17) 0.5404(5) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.2463(4) 0.5936(16) 0.5169(4) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.1733(4) 0.8078(19) 0.5159(5) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.1978(6) 1.005(2) 0.5055(6) 0.057(4) Uani 1 1 d . . . . .
H23A H 0.1741 1.0962 0.4889 0.086 Uiso 1 1 calc R U . . .
H23B H 0.2215 0.9767 0.4858 0.086 Uiso 1 1 calc R U . . .
H23C H 0.2130 1.0646 0.5353 0.086 Uiso 1 1 calc R U . . .
C24 C 0.1457(5) 0.728(2) 0.4712(5) 0.048(3) Uani 1 1 d . . . . .
H24A H 0.1317 0.6005 0.4775 0.072 Uiso 1 1 calc R U . . .
H24B H 0.1666 0.7095 0.4482 0.072 Uiso 1 1 calc R U . . .
H24C H 0.1206 0.8217 0.4587 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1351(5) 0.858(3) 0.5468(6) 0.054(4) Uani 1 1 d . . . . .
H25A H 0.1185 0.7367 0.5530 0.081 Uiso 1 1 calc R U . . .
H25B H 0.1125 0.9533 0.5301 0.081 Uiso 1 1 calc R U . . .
H25C H 0.1505 0.9159 0.5768 0.081 Uiso 1 1 calc R U . . .
C26A C 0.2436(13) 0.403(6) 0.6611(8) 0.064(4) Uani 0.25 1 d D U P A 4
C27A C 0.2906(15) 0.402(10) 0.6945(15) 0.065(5) Uani 0.25 1 d D U P A 4
H27A H 0.3136 0.3256 0.6803 0.098 Uiso 0.25 1 calc R U P A 4
H27B H 0.3019 0.5379 0.7002 0.098 Uiso 0.25 1 calc R U P A 4
H27C H 0.2867 0.3402 0.7244 0.098 Uiso 0.25 1 calc R U P A 4
C28A C 0.2250(19) 0.192(7) 0.6575(17) 0.065(5) Uani 0.25 1 d D U P A 4
H28A H 0.1945 0.1881 0.6361 0.098 Uiso 0.25 1 calc R U P A 4
H28B H 0.2475 0.1059 0.6452 0.098 Uiso 0.25 1 calc R U P A 4
H28C H 0.2210 0.1455 0.6888 0.098 Uiso 0.25 1 calc R U P A 4
C29A C 0.2107(17) 0.524(9) 0.6861(15) 0.065(5) Uani 0.25 1 d D U P A 4
H29A H 0.1794 0.5308 0.6663 0.098 Uiso 0.25 1 calc R U P A 4
H29B H 0.2082 0.4605 0.7162 0.098 Uiso 0.25 1 calc R U P A 4
H29C H 0.2234 0.6582 0.6921 0.098 Uiso 0.25 1 calc R U P A 4
C26 C 0.2487(5) 0.438(3) 0.6645(5) 0.061(4) Uani 0.75 1 d D U P A 2
C27 C 0.2887(6) 0.301(4) 0.6856(6) 0.063(4) Uani 0.75 1 d D U P A 2
H27D H 0.3189 0.3603 0.6816 0.094 Uiso 0.75 1 calc R U P A 2
H27E H 0.2882 0.2825 0.7192 0.094 Uiso 0.75 1 calc R U P A 2
H27F H 0.2849 0.1727 0.6695 0.094 Uiso 0.75 1 calc R U P A 2
C28 C 0.2028(6) 0.345(4) 0.6709(6) 0.063(4) Uani 0.75 1 d D U P A 2
H28D H 0.1766 0.4314 0.6575 0.095 Uiso 0.75 1 calc R U P A 2
H28E H 0.1993 0.2159 0.6549 0.095 Uiso 0.75 1 calc R U P A 2
H28F H 0.2026 0.3257 0.7047 0.095 Uiso 0.75 1 calc R U P A 2
C29 C 0.2556(8) 0.631(4) 0.6924(7) 0.071(4) Uani 0.75 1 d D U P A 2
H29D H 0.2855 0.6925 0.6883 0.107 Uiso 0.75 1 calc R U P A 2
H29E H 0.2295 0.7219 0.6809 0.107 Uiso 0.75 1 calc R U P A 2
H29F H 0.2562 0.6037 0.7259 0.107 Uiso 0.75 1 calc R U P A 2
Al2 Al -0.06688(12) 0.9382(6) 0.27709(13) 0.0337(8) Uani 1 1 d . . . . .
O2 O -0.0252(3) 1.0356(13) 0.2447(3) 0.0321(17) Uani 1 1 d . . . . .
N4 N -0.0191(3) 0.8385(14) 0.3293(3) 0.028(2) Uani 1 1 d . . . . .
N5 N -0.0666(4) 0.6976(18) 0.5064(4) 0.043(3) Uani 1 1 d . . . . .
N6 N -0.0344(4) 0.7030(16) 0.5412(3) 0.035(2) Uani 1 1 d . . . . .
C30 C -0.1007(5) 0.713(3) 0.2431(5) 0.051(4) Uani 1 1 d . . . . .
H30A H -0.0781 0.6254 0.2315 0.076 Uiso 1 1 calc R U . . .
H30B H -0.1236 0.7623 0.2164 0.076 Uiso 1 1 calc R U . . .
H30C H -0.1173 0.6388 0.2646 0.076 Uiso 1 1 calc R U . . .
C31 C -0.1046(4) 1.148(2) 0.3005(6) 0.045(3) Uani 1 1 d . . . . .
H31A H -0.1306 1.0871 0.3134 0.068 Uiso 1 1 calc R U . . .
H31B H -0.1174 1.2364 0.2745 0.068 Uiso 1 1 calc R U . . .
H31C H -0.0845 1.2234 0.3253 0.068 Uiso 1 1 calc R U . . .
C32 C -0.0293(4) 0.7917(18) 0.3743(4) 0.031(2) Uani 1 1 d . . . . .
C33 C -0.0737(4) 0.731(2) 0.3786(4) 0.036(3) Uani 1 1 d . . . . .
H33 H -0.0971 0.7160 0.3512 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0845(4) 0.690(2) 0.4223(4) 0.034(3) Uani 1 1 d . . . . .
H34 H -0.1150 0.6418 0.4247 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0510(4) 0.7198(19) 0.4633(4) 0.035(3) Uani 1 1 d . . . . .
C36 C -0.0063(4) 0.7829(18) 0.4583(4) 0.029(2) Uani 1 1 d . . . . .
H36 H 0.0173 0.7992 0.4856 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0043(4) 0.8224(17) 0.4145(4) 0.028(2) Uani 1 1 d . . . . .
H37 H 0.0347 0.8707 0.4117 0.033 Uiso 1 1 calc R U . . .
C38 C -0.0489(4) 0.6937(18) 0.5855(4) 0.032(2) Uani 1 1 d . . . . .
C39 C -0.0955(5) 0.7168(19) 0.5918(5) 0.040(3) Uani 1 1 d . . . . .
H39 H -0.1197 0.7328 0.5651 0.048 Uiso 1 1 calc R U . . .
C40 C -0.1070(5) 0.717(2) 0.6374(5) 0.044(3) Uani 1 1 d . . . . .
H40 H -0.1387 0.7349 0.6418 0.053 Uiso 1 1 calc R U . . .
C41 C -0.0715(5) 0.6895(19) 0.6751(5) 0.040(3) Uani 1 1 d . . . . .
H41 H -0.0792 0.6852 0.7059 0.048 Uiso 1 1 calc R U . . .
C42 C -0.0248(5) 0.668(2) 0.6700(5) 0.043(3) Uani 1 1 d . . . . .
H42 H -0.0007 0.6481 0.6967 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0139(5) 0.6764(19) 0.6243(4) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.0181 0.6700 0.6202 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0234(4) 0.8049(17) 0.3222(4) 0.026(2) Uani 1 1 d . . . . .
H44 H 0.0438 0.7385 0.3468 0.032 Uiso 1 1 calc R U . . .
C45 C 0.0436(4) 0.8566(17) 0.2811(4) 0.027(2) Uani 1 1 d . . . . .
C46 C 0.0903(4) 0.7992(16) 0.2815(4) 0.026(2) Uani 1 1 d . . . . .
H46 H 0.1058 0.7200 0.3068 0.031 Uiso 1 1 calc R U . . .
C47 C 0.1152(4) 0.8541(17) 0.2459(4) 0.032(2) Uani 1 1 d D . . . .
C48 C 0.0894(4) 0.9770(17) 0.2101(4) 0.029(2) Uani 1 1 d . . . . .
H48 H 0.1051 1.0181 0.1854 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0440(4) 1.0409(17) 0.2084(4) 0.027(2) Uani 1 1 d . . . . .
C50 C 0.0185(4) 0.9770(17) 0.2448(4) 0.028(2) Uani 1 1 d . . . . .
C51 C 0.0214(4) 1.1846(17) 0.1697(4) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.0541(5) 1.227(2) 0.1337(4) 0.042(3) Uani 1 1 d . . . . .
H52A H 0.0412 1.3363 0.1131 0.063 Uiso 1 1 calc R U . . .
H52B H 0.0564 1.1080 0.1146 0.063 Uiso 1 1 calc R U . . .
H52C H 0.0856 1.2630 0.1505 0.063 Uiso 1 1 calc R U . . .
C53 C -0.0250(5) 1.105(2) 0.1418(5) 0.052(4) Uani 1 1 d . . . . .
H53A H -0.0463 1.0703 0.1636 0.078 Uiso 1 1 calc R U . . .
H53B H -0.0187 0.9871 0.1241 0.078 Uiso 1 1 calc R U . . .
H53C H -0.0397 1.2071 0.1198 0.078 Uiso 1 1 calc R U . . .
C54 C 0.0121(5) 1.3820(17) 0.1926(5) 0.041(3) Uani 1 1 d . . . . .
H54A H 0.0027 1.4816 0.1680 0.062 Uiso 1 1 calc R U . . .
H54B H 0.0409 1.4257 0.2134 0.062 Uiso 1 1 calc R U . . .
H54C H -0.0132 1.3650 0.2110 0.062 Uiso 1 1 calc R U . . .
C55 C 0.1663(4) 0.794(2) 0.2469(4) 0.044(3) Uani 1 1 d D . . . .
C56A C 0.1977(12) 0.938(6) 0.2257(14) 0.081(8) Uani 0.45 1 d D U P B 1
H56A H 0.1818 0.9791 0.1943 0.122 Uiso 0.45 1 calc R U P B 1
H56B H 0.2039 1.0551 0.2461 0.122 Uiso 0.45 1 calc R U P B 1
H56C H 0.2276 0.8733 0.2232 0.122 Uiso 0.45 1 calc R U P B 1
C57A C 0.1618(14) 0.613(5) 0.2141(14) 0.086(9) Uani 0.45 1 d D U P B 1
H57A H 0.1416 0.5137 0.2253 0.129 Uiso 0.45 1 calc R U P B 1
H57B H 0.1931 0.5566 0.2140 0.129 Uiso 0.45 1 calc R U P B 1
H57C H 0.1478 0.6541 0.1821 0.129 Uiso 0.45 1 calc R U P B 1
C58A C 0.191(3) 0.733(8) 0.2952(16) 0.066(13) Uani 0.45 1 d D U P B 1
H58A H 0.1714 0.6397 0.3091 0.099 Uiso 0.45 1 calc R U P B 1
H58B H 0.2212 0.6681 0.2925 0.099 Uiso 0.45 1 calc R U P B 1
H58C H 0.1975 0.8499 0.3153 0.099 Uiso 0.45 1 calc R U P B 1
C56 C 0.1978(10) 0.978(5) 0.2536(12) 0.082(9) Uani 0.55 1 d D U P B 3
H56D H 0.1942 1.0447 0.2831 0.122 Uiso 0.55 1 calc R U P B 3
H56E H 0.2308 0.9388 0.2551 0.122 Uiso 0.55 1 calc R U P B 3
H56F H 0.1885 1.0689 0.2271 0.122 Uiso 0.55 1 calc R U P B 3
C57 C 0.1744(11) 0.704(7) 0.2012(11) 0.084(8) Uani 0.55 1 d D U P B 3
H57D H 0.1617 0.7924 0.1750 0.126 Uiso 0.55 1 calc R U P B 3
H57E H 0.2083 0.6856 0.2021 0.126 Uiso 0.55 1 calc R U P B 3
H57F H 0.1584 0.5754 0.1966 0.126 Uiso 0.55 1 calc R U P B 3
C58 C 0.185(3) 0.665(7) 0.2889(15) 0.064(12) Uani 0.55 1 d D U P B 3
H58D H 0.1790 0.7291 0.3178 0.096 Uiso 0.55 1 calc R U P B 3
H58E H 0.1691 0.5358 0.2854 0.096 Uiso 0.55 1 calc R U P B 3
H58F H 0.2190 0.6460 0.2908 0.096 Uiso 0.55 1 calc R U P B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.779(9) . ?
Al1 C2 1.955(16) . ?
Al1 C1 1.947(15) . ?
Al1 N1 1.981(11) . ?
O1 C21 1.320(14) . ?
N1 C15 1.298(15) . ?
N1 C3 1.445(13) . ?
N2 N3 1.269(14) . ?
N2 C6 1.428(15) . ?
N3 C9 1.427(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.367(15) . ?
C3 C8 1.408(16) . ?
C4 C5 1.381(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(17) . ?
C7 C8 1.397(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.376(18) . ?
C9 C14 1.395(16) . ?
C10 C11 1.374(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.350(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.430(15) . ?
C15 H15 0.9500 . ?
C16 C21 1.408(14) . ?
C16 C17 1.429(16) . ?
C17 C18 1.382(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.441(17) . ?
C18 C26 1.518(15) . ?
C18 C26A 1.523(19) . ?
C19 C20 1.378(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(16) . ?
C20 C22 1.522(15) . ?
C22 C24 1.490(19) . ?
C22 C23 1.56(2) . ?
C22 C25 1.567(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26A C27A 1.52(2) . ?
C26A C29A 1.52(2) . ?
C26A C28A 1.52(2) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C26 C28 1.503(17) . ?
C26 C27 1.517(17) . ?
C26 C29 1.529(18) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
Al2 O2 1.771(8) . ?
Al2 N4 1.971(10) . ?
Al2 C30 1.971(16) . ?
Al2 C31 1.971(13) . ?
O2 C50 1.317(14) . ?
N4 C44 1.296(14) . ?
N4 C32 1.415(16) . ?
N5 N6 1.242(15) . ?
N5 C35 1.400(17) . ?
N6 C38 1.412(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.367(16) . ?
C32 C37 1.389(16) . ?
C33 C34 1.376(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(17) . ?
C36 C37 1.375(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.374(18) . ?
C38 C39 1.392(18) . ?
C39 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.37(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.448(15) . ?
C44 H44 0.9500 . ?
C45 C50 1.420(15) . ?
C45 C46 1.397(15) . ?
C46 C47 1.398(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.425(16) . ?
C47 C55 1.522(13) . ?
C48 C49 1.369(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.446(14) . ?
C49 C51 1.533(15) . ?
C51 C53 1.532(17) . ?
C51 C54 1.530(17) . ?
C51 C52 1.545(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58A 1.51(2) . ?
C55 C57 1.504(19) . ?
C55 C58 1.512(19) . ?
C55 C56A 1.53(2) . ?
C55 C56 1.53(2) . ?
C55 C57A 1.53(2) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 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
O1 Al1 C2 110.4(6) . . ?
O1 Al1 C1 111.9(6) . . ?
C2 Al1 C1 119.6(7) . . ?
O1 Al1 N1 93.5(4) . . ?
C2 Al1 N1 108.1(5) . . ?
C1 Al1 N1 110.1(5) . . ?
C21 O1 Al1 131.6(7) . . ?
C15 N1 C3 117.5(10) . . ?
C15 N1 Al1 120.7(7) . . ?
C3 N1 Al1 121.7(8) . . ?
N3 N2 C6 113.6(10) . . ?
N2 N3 C9 113.9(10) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.2(9) . . ?
C4 C3 N1 120.6(10) . . ?
C8 C3 N1 121.1(10) . . ?
C3 C4 C5 122.4(10) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 119.9(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.3(10) . . ?
C5 C6 N2 116.3(10) . . ?
C7 C6 N2 124.1(10) . . ?
C6 C7 C8 120.5(10) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.6(11) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C14 120.5(11) . . ?
C10 C9 N3 126.5(10) . . ?
C14 C9 N3 113.0(11) . . ?
C9 C10 C11 119.1(11) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.6(14) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.5(12) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.7(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 118.6(13) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C15 C16 125.9(10) . . ?
N1 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C21 C16 C17 121.2(10) . . ?
C21 C16 C15 125.2(10) . . ?
C17 C16 C15 113.5(9) . . ?
C18 C17 C16 120.1(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 117.4(11) . . ?
C17 C18 C26 121.1(12) . . ?
C19 C18 C26 121.6(11) . . ?
C17 C18 C26A 120.1(18) . . ?
C19 C18 C26A 121.2(17) . . ?
C20 C19 C18 123.5(10) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C21 118.5(10) . . ?
C19 C20 C22 121.2(11) . . ?
C21 C20 C22 120.2(11) . . ?
O1 C21 C16 118.4(10) . . ?
O1 C21 C20 122.3(10) . . ?
C16 C21 C20 119.2(11) . . ?
C24 C22 C20 113.2(11) . . ?
C24 C22 C23 109.4(12) . . ?
C20 C22 C23 109.3(10) . . ?
C24 C22 C25 104.4(11) . . ?
C20 C22 C25 112.2(11) . . ?
C23 C22 C25 108.1(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27A C26A C29A 105(2) . . ?
C27A C26A C28A 107(2) . . ?
C29A C26A C28A 107(2) . . ?
C27A C26A C18 112(3) . . ?
C29A C26A C18 113(3) . . ?
C28A C26A C18 112(3) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C26 C27 108.7(15) . . ?
C28 C26 C18 110.5(13) . . ?
C27 C26 C18 113.9(13) . . ?
C28 C26 C29 109.2(15) . . ?
C27 C26 C29 106.7(15) . . ?
C18 C26 C29 107.7(14) . . ?
C26 C27 H27D 109.5 . . ?
C26 C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C26 C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C26 C28 H28D 109.5 . . ?
C26 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
C26 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C26 C29 H29D 109.5 . . ?
C26 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
O2 Al2 N4 94.7(4) . . ?
O2 Al2 C30 110.3(6) . . ?
N4 Al2 C30 109.5(6) . . ?
O2 Al2 C31 112.3(5) . . ?
N4 Al2 C31 109.7(6) . . ?
C30 Al2 C31 118.0(6) . . ?
C50 O2 Al2 128.4(7) . . ?
C44 N4 C32 117.3(9) . . ?
C44 N4 Al2 119.5(8) . . ?
C32 N4 Al2 123.1(7) . . ?
N6 N5 C35 113.6(11) . . ?
N5 N6 C38 115.4(11) . . ?
Al2 C30 H30A 109.5 . . ?
Al2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Al2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al2 C31 H31A 109.5 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 119.8(11) . . ?
C33 C32 N4 119.7(10) . . ?
C37 C32 N4 120.3(10) . . ?
C32 C33 C34 120.4(11) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.6(11) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 118.1(11) . . ?
C36 C35 N5 124.9(12) . . ?
C34 C35 N5 116.8(11) . . ?
C37 C36 C35 120.9(11) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C37 C36 120.1(11) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C43 C38 C39 119.3(12) . . ?
C43 C38 N6 116.6(11) . . ?
C39 C38 N6 123.9(12) . . ?
C38 C39 C40 120.7(12) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.3(13) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C42 122.4(13) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 118.2(12) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C38 C43 C42 120.9(12) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N4 C44 C45 127.7(10) . . ?
N4 C44 H44 116.1 . . ?
C45 C44 H44 116.1 . . ?
C50 C45 C46 122.0(10) . . ?
C50 C45 C44 120.9(10) . . ?
C46 C45 C44 116.7(10) . . ?
C47 C46 C45 122.4(10) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C48 114.6(10) . . ?
C46 C47 C55 122.1(10) . . ?
C48 C47 C55 123.3(10) . . ?
C49 C48 C47 125.7(9) . . ?
C49 C48 H48 117.2 . . ?
C47 C48 H48 117.2 . . ?
C48 C49 C50 118.8(10) . . ?
C48 C49 C51 120.5(9) . . ?
C50 C49 C51 120.7(10) . . ?
O2 C50 C45 122.5(9) . . ?
O2 C50 C49 120.9(9) . . ?
C45 C50 C49 116.5(10) . . ?
C53 C51 C54 109.2(11) . . ?
C53 C51 C49 112.4(10) . . ?
C54 C51 C49 108.8(9) . . ?
C53 C51 C52 106.8(10) . . ?
C54 C51 C52 107.6(10) . . ?
C49 C51 C52 112.0(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C58 112(3) . . ?
C58A C55 C56A 109(3) . . ?
C58A C55 C47 113(4) . . ?
C57 C55 C47 112.8(15) . . ?
C58 C55 C47 112(3) . . ?
C56A C55 C47 117.4(19) . . ?
C57 C55 C56 105.1(19) . . ?
C58 C55 C56 104(2) . . ?
C47 C55 C56 109.5(15) . . ?
C58A C55 C57A 109(3) . . ?
C56A C55 C57A 105(2) . . ?
C47 C55 C57A 102.9(17) . . ?
C55 C56A H56A 109.5 . . ?
C55 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55 C57A H57A 109.5 . . ?
C55 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C55 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55 C58A H58A 109.5 . . ?
C55 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C55 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C55 C56 H56D 109.5 . . ?
C55 C56 H56E 109.5 . . ?
H56D C56 H56E 109.5 . . ?
C55 C56 H56F 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C55 C57 H57D 109.5 . . ?
C55 C57 H57E 109.5 . . ?
H57D C57 H57E 109.5 . . ?
C55 C57 H57F 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C55 C58 H58D 109.5 . . ?
C55 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C55 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 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
C2 Al1 O1 C21 85.7(11) . . . . ?
C1 Al1 O1 C21 -138.4(11) . . . . ?
N1 Al1 O1 C21 -25.1(11) . . . . ?
C6 N2 N3 C9 -174.2(9) . . . . ?
C15 N1 C3 C4 147.6(12) . . . . ?
Al1 N1 C3 C4 -31.8(15) . . . . ?
C15 N1 C3 C8 -32.3(16) . . . . ?
Al1 N1 C3 C8 148.3(10) . . . . ?
C8 C3 C4 C5 1(2) . . . . ?
N1 C3 C4 C5 -178.9(12) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 0.1(19) . . . . ?
C4 C5 C6 N2 -175.1(11) . . . . ?
N3 N2 C6 C5 -173.9(11) . . . . ?
N3 N2 C6 C7 11.2(16) . . . . ?
C5 C6 C7 C8 -0.6(17) . . . . ?
N2 C6 C7 C8 174.1(11) . . . . ?
C4 C3 C8 C7 -1.5(19) . . . . ?
N1 C3 C8 C7 178.4(10) . . . . ?
C6 C7 C8 C3 1.3(18) . . . . ?
N2 N3 C9 C10 6.3(18) . . . . ?
N2 N3 C9 C14 -173.3(10) . . . . ?
C14 C9 C10 C11 -2.8(19) . . . . ?
N3 C9 C10 C11 177.7(12) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C10 C9 C14 C13 1.9(17) . . . . ?
N3 C9 C14 C13 -178.5(10) . . . . ?
C12 C13 C14 C9 -0.7(18) . . . . ?
C3 N1 C15 C16 175.3(10) . . . . ?
Al1 N1 C15 C16 -5.3(16) . . . . ?
N1 C15 C16 C21 -8.5(19) . . . . ?
N1 C15 C16 C17 176.1(11) . . . . ?
C21 C16 C17 C18 -1.1(18) . . . . ?
C15 C16 C17 C18 174.5(11) . . . . ?
C16 C17 C18 C19 2.7(18) . . . . ?
C16 C17 C18 C26 -177.7(13) . . . . ?
C16 C17 C18 C26A 169.9(19) . . . . ?
C17 C18 C19 C20 -4.2(19) . . . . ?
C26 C18 C19 C20 176.2(13) . . . . ?
C26A C18 C19 C20 -171(2) . . . . ?
C18 C19 C20 C21 3.8(19) . . . . ?
C18 C19 C20 C22 -173.0(12) . . . . ?
Al1 O1 C21 C16 18.0(16) . . . . ?
Al1 O1 C21 C20 -164.2(9) . . . . ?
C17 C16 C21 O1 178.5(10) . . . . ?
C15 C16 C21 O1 3.5(17) . . . . ?
C17 C16 C21 C20 0.7(17) . . . . ?
C15 C16 C21 C20 -174.4(11) . . . . ?
C19 C20 C21 O1 -179.8(11) . . . . ?
C22 C20 C21 O1 -2.9(17) . . . . ?
C19 C20 C21 C16 -2.0(17) . . . . ?
C22 C20 C21 C16 174.9(10) . . . . ?
C19 C20 C22 C24 -124.0(14) . . . . ?
C21 C20 C22 C24 59.1(16) . . . . ?
C19 C20 C22 C23 113.7(14) . . . . ?
C21 C20 C22 C23 -63.2(15) . . . . ?
C19 C20 C22 C25 -6.2(17) . . . . ?
C21 C20 C22 C25 177.0(11) . . . . ?
C17 C18 C26A C27A 49(3) . . . . ?
C19 C18 C26A C27A -144(3) . . . . ?
C17 C18 C26A C29A 168(2) . . . . ?
C19 C18 C26A C29A -25(3) . . . . ?
C17 C18 C26A C28A -71(3) . . . . ?
C19 C18 C26A C28A 95(3) . . . . ?
C17 C18 C26 C28 -125.6(16) . . . . ?
C19 C18 C26 C28 54(2) . . . . ?
C17 C18 C26 C27 -3(2) . . . . ?
C19 C18 C26 C27 176.5(15) . . . . ?
C17 C18 C26 C29 115.1(15) . . . . ?
C19 C18 C26 C29 -65.3(17) . . . . ?
N4 Al2 O2 C50 27.2(10) . . . . ?
C30 Al2 O2 C50 -85.6(11) . . . . ?
C31 Al2 O2 C50 140.7(10) . . . . ?
C35 N5 N6 C38 176.2(11) . . . . ?
C44 N4 C32 C33 -148.3(12) . . . . ?
Al2 N4 C32 C33 28.6(15) . . . . ?
C44 N4 C32 C37 36.8(16) . . . . ?
Al2 N4 C32 C37 -146.3(9) . . . . ?
C37 C32 C33 C34 -3(2) . . . . ?
N4 C32 C33 C34 -178.1(12) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C33 C34 C35 N5 172.6(13) . . . . ?
N6 N5 C35 C36 -13.1(19) . . . . ?
N6 N5 C35 C34 172.1(12) . . . . ?
C34 C35 C36 C37 2.3(19) . . . . ?
N5 C35 C36 C37 -172.4(12) . . . . ?
C33 C32 C37 C36 2.9(18) . . . . ?
N4 C32 C37 C36 177.8(11) . . . . ?
C35 C36 C37 C32 -2.5(18) . . . . ?
N5 N6 C38 C43 172.8(12) . . . . ?
N5 N6 C38 C39 -12.6(18) . . . . ?
C43 C38 C39 C40 -2(2) . . . . ?
N6 C38 C39 C40 -176.4(12) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C39 C38 C43 C42 4(2) . . . . ?
N6 C38 C43 C42 179.4(12) . . . . ?
C41 C42 C43 C38 -4(2) . . . . ?
C32 N4 C44 C45 -173.8(11) . . . . ?
Al2 N4 C44 C45 9.2(16) . . . . ?
N4 C44 C45 C50 7.8(18) . . . . ?
N4 C44 C45 C46 -178.4(11) . . . . ?
C50 C45 C46 C47 -0.9(18) . . . . ?
C44 C45 C46 C47 -174.6(10) . . . . ?
C45 C46 C47 C48 1.6(16) . . . . ?
C45 C46 C47 C55 179.0(11) . . . . ?
C46 C47 C48 C49 -0.3(17) . . . . ?
C55 C47 C48 C49 -177.7(11) . . . . ?
C47 C48 C49 C50 -1.7(18) . . . . ?
C47 C48 C49 C51 175.8(11) . . . . ?
Al2 O2 C50 C45 -17.5(17) . . . . ?
Al2 O2 C50 C49 165.3(8) . . . . ?
C46 C45 C50 O2 -178.4(11) . . . . ?
C44 C45 C50 O2 -5.0(17) . . . . ?
C46 C45 C50 C49 -1.1(17) . . . . ?
C44 C45 C50 C49 172.3(10) . . . . ?
C48 C49 C50 O2 179.7(11) . . . . ?
C51 C49 C50 O2 2.2(17) . . . . ?
C48 C49 C50 C45 2.3(16) . . . . ?
C51 C49 C50 C45 -175.1(10) . . . . ?
C48 C49 C51 C53 124.9(13) . . . . ?
C50 C49 C51 C53 -57.7(15) . . . . ?
C48 C49 C51 C54 -114.1(12) . . . . ?
C50 C49 C51 C54 63.3(14) . . . . ?
C48 C49 C51 C52 4.7(15) . . . . ?
C50 C49 C51 C52 -178.0(10) . . . . ?
C46 C47 C55 C58A -19(3) . . . . ?
C48 C47 C55 C58A 158(2) . . . . ?
C46 C47 C55 C57 130(2) . . . . ?
C48 C47 C55 C57 -52(3) . . . . ?
C46 C47 C55 C58 2(2) . . . . ?
C48 C47 C55 C58 179(2) . . . . ?
C46 C47 C55 C56A -147(2) . . . . ?
C48 C47 C55 C56A 30(2) . . . . ?
C46 C47 C55 C56 -112.9(17) . . . . ?
C48 C47 C55 C56 64.3(18) . . . . ?
C46 C47 C55 C57A 99(2) . . . . ?
C48 C47 C55 C57A -84(2) . . . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.133

