# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_FO7253_2aAlMe2
_database_code_depnum_ccdc_archive 'CCDC 2026430'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C28 H46 Al2 N4'
_chemical_formula_sum            'C28 H46 Al2 N4'
_chemical_formula_weight         492.65

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'

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

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

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

_cell_length_a                   12.2153(3)
_cell_length_b                   8.4890(3)
_cell_length_c                   13.6679(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.201(2)
_cell_angle_gamma                90
_cell_volume                     1416.26(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8174
_cell_measurement_theta_min      4.465
_cell_measurement_theta_max      74.570

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.084
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8174
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.765
_diffrn_reflns_theta_max         74.570
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2807
_reflns_number_gt                2443
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0452P)²+0.4775P] 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         2807
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.18117(3) 0.76734(5) 0.47183(3) 0.02131(13) Uani 1 1 d . . . . .
N1 N 0.25019(9) 0.71522(15) 0.58909(9) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.06040(9) 0.87210(15) 0.55208(9) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.35665(11) 0.65105(18) 0.60802(10) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.37290(11) 0.48835(19) 0.59843(10) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.47716(12) 0.42490(19) 0.61581(11) 0.0264(3) Uani 1 1 d . . . . .
H3 H 0.488367 0.314936 0.608054 0.032 Uiso 1 1 calc R U . . .
C4 C 0.56449(12) 0.5206(2) 0.64426(11) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.634989 0.476115 0.656908 0.033 Uiso 1 1 calc R U . . .
C5 C 0.54882(12) 0.6808(2) 0.65419(11) 0.0287(3) Uani 1 1 d . . . . .
H5 H 0.608933 0.745941 0.673956 0.034 Uiso 1 1 calc R U . . .
C6 C 0.44591(12) 0.74859(19) 0.63560(11) 0.0259(3) Uani 1 1 d . . . . .
C7 C 0.27930(12) 0.38113(19) 0.56816(12) 0.0287(3) Uani 1 1 d . . . . .
H7A H 0.216374 0.403309 0.608346 0.043 Uiso 1 1 calc R U . . .
H7B H 0.301855 0.271181 0.577409 0.043 Uiso 1 1 calc R U . . .
H7C H 0.258807 0.399182 0.499047 0.043 Uiso 1 1 calc R U . . .
C8 C 0.43231(13) 0.9241(2) 0.64341(14) 0.0362(4) Uani 1 1 d . . . . .
H8A H 0.503735 0.975347 0.638099 0.054 Uiso 1 1 calc R U . . .
H8B H 0.401945 0.950227 0.706732 0.054 Uiso 1 1 calc R U . . .
H8C H 0.382385 0.961223 0.590486 0.054 Uiso 1 1 calc R U . . .
C9 C 0.19205(11) 0.76079(19) 0.67579(11) 0.0249(3) Uani 1 1 d . . . . .
H9A H 0.220892 0.861942 0.701999 0.030 Uiso 1 1 calc R U . . .
H9AB H 0.201431 0.679416 0.727323 0.030 Uiso 1 1 calc R U . . .
C10 C 0.07192(11) 0.77742(19) 0.64498(11) 0.0244(3) Uani 1 1 d . . . . .
H10A H 0.039240 0.671775 0.634404 0.029 Uiso 1 1 calc R U . . .
H10B H 0.032217 0.830448 0.697512 0.029 Uiso 1 1 calc R U . . .
C11 C -0.05480(11) 0.85499(18) 0.51347(11) 0.0242(3) Uani 1 1 d . . . . .
H11A H -0.105382 0.883031 0.565611 0.029 Uiso 1 1 calc R U . . .
H11B H -0.068368 0.743596 0.495310 0.029 Uiso 1 1 calc R U . . .
C12 C 0.07883(11) 1.04146(18) 0.57508(11) 0.0245(3) Uani 1 1 d . . . . .
H12A H 0.155878 1.056972 0.598197 0.029 Uiso 1 1 calc R U . . .
H12B H 0.031064 1.073188 0.628562 0.029 Uiso 1 1 calc R U . . .
C13 C 0.10150(12) 0.60301(19) 0.39601(11) 0.0277(3) Uani 1 1 d . . . . .
H13A H 0.047820 0.652590 0.350645 0.042 Uiso 1 1 calc R U . . .
H13B H 0.063573 0.533448 0.440828 0.042 Uiso 1 1 calc R U . . .
H13C H 0.153531 0.541325 0.358880 0.042 Uiso 1 1 calc R U . . .
C14 C 0.26191(12) 0.9140(2) 0.38954(12) 0.0307(4) Uani 1 1 d . . . . .
H14A H 0.327335 0.861532 0.365985 0.046 Uiso 1 1 calc R U . . .
H14B H 0.283783 1.006838 0.428144 0.046 Uiso 1 1 calc R U . . .
H14C H 0.214806 0.946589 0.333502 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 N1 1.8361(13) . ?
Al1 C14 1.9679(16) . ?
Al1 C13 1.9723(16) . ?
Al1 N2 2.0723(13) . ?
N1 C1 1.4244(18) . ?
N1 C9 1.4571(19) . ?
N2 C12 1.4870(19) . ?
N2 C11 1.4910(17) . ?
N2 C10 1.5048(19) . ?
C1 C2 1.402(2) . ?
C1 C6 1.409(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.507(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.504(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5175(19) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(2) 3_576 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C14 115.34(6) . . ?
N1 Al1 C13 119.27(7) . . ?
C14 Al1 C13 113.27(7) . . ?
N1 Al1 N2 87.35(5) . . ?
C14 Al1 N2 114.43(6) . . ?
C13 Al1 N2 103.58(6) . . ?
C1 N1 C9 115.08(11) . . ?
C1 N1 Al1 129.51(10) . . ?
C9 N1 Al1 115.09(9) . . ?
C12 N2 C11 107.59(11) . . ?
C12 N2 C10 109.24(11) . . ?
C11 N2 C10 107.64(11) . . ?
C12 N2 Al1 114.95(9) . . ?
C11 N2 Al1 116.89(9) . . ?
C10 N2 Al1 99.90(8) . . ?
C2 C1 C6 119.54(13) . . ?
C2 C1 N1 119.43(13) . . ?
C6 C1 N1 121.03(14) . . ?
C3 C2 C1 119.74(14) . . ?
C3 C2 C7 119.46(14) . . ?
C1 C2 C7 120.79(13) . . ?
C4 C3 C2 120.66(15) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.81(14) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.99(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.24(15) . . ?
C5 C6 C8 119.76(14) . . ?
C1 C6 C8 121.00(14) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.18(12) . . ?
N1 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
N1 C9 H9AB 110.3 . . ?
C10 C9 H9AB 110.3 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C9 109.99(11) . . ?
N2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 112.17(12) . 3_576 ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 3_576 . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 3_576 . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C11 111.65(12) . 3_576 ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 3_576 . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 3_576 . ?
H12A C12 H12B 108.0 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_FO7250_2bZn
_database_code_depnum_ccdc_archive 'CCDC 2026436'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C24 H36 N4 Zn'
_chemical_formula_sum            'C24 H36 N4 Zn'
_chemical_formula_weight         445.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0158 0.0077 '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 0.0275 0.0152 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.2476 0.5780 '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                   8.66060(10)
_cell_length_b                   15.1890(2)
_cell_length_c                   17.3370(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0200(10)
_cell_angle_gamma                90
_cell_volume                     2230.61(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14690
_cell_measurement_theta_min      3.527
_cell_measurement_theta_max      59.997

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.197
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           CuK\b
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14690
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.527
_diffrn_reflns_theta_max         59.997
_diffrn_reflns_theta_full        56.650
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4364
_reflns_number_gt                4082
_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 1.171.38.43 (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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0384P)²+0.8018P] 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         4364
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Zn1 Zn 0.34280(2) 0.56426(2) 0.79721(2) 0.01883(7) Uani 1 1 d . . . . .
N1 N 0.24406(13) 0.50271(7) 0.87147(7) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.20207(13) 0.67774(7) 0.81888(7) 0.0226(2) Uani 1 1 d . . . . .
N3 N 0.53405(13) 0.66215(7) 0.82936(6) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.43301(13) 0.53720(8) 0.70728(7) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.24504(16) 0.41321(9) 0.88874(7) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.10740(17) 0.36430(9) 0.89298(8) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.12088(19) 0.27698(10) 0.91775(8) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.028321 0.246408 0.923619 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2634(2) 0.23308(10) 0.93412(8) 0.0306(3) Uani 1 1 d . . . . .
H4 H 0.269768 0.173525 0.951237 0.037 Uiso 1 1 calc R U . . .
C5 C 0.39684(18) 0.27858(10) 0.92479(8) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.495193 0.248575 0.933407 0.034 Uiso 1 1 calc R U . . .
C6 C 0.39119(17) 0.36703(9) 0.90315(8) 0.0236(3) Uani 1 1 d . . . . .
C7 C -0.05714(17) 0.39988(11) 0.86300(9) 0.0311(3) Uani 1 1 d . . . . .
H7A H -0.132053 0.350840 0.852130 0.047 Uiso 1 1 calc R U . . .
H7B H -0.059841 0.433407 0.814443 0.047 Uiso 1 1 calc R U . . .
H7C H -0.086214 0.438471 0.902995 0.047 Uiso 1 1 calc R U . . .
C8 C 0.54141(18) 0.41405(11) 0.89819(10) 0.0322(3) Uani 1 1 d . . . . .
H8A H 0.631338 0.374511 0.915595 0.048 Uiso 1 1 calc R U . . .
H8B H 0.553247 0.466210 0.932185 0.048 Uiso 1 1 calc R U . . .
H8C H 0.537634 0.432092 0.843560 0.048 Uiso 1 1 calc R U . . .
C9 C 0.13855(19) 0.55976(9) 0.90440(9) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.140159 0.542817 0.959698 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.029116 0.553565 0.873717 0.033 Uiso 1 1 calc R U . . .
C10 C 0.19312(18) 0.65429(9) 0.90112(8) 0.0271(3) Uani 1 1 d . . . . .
H10A H 0.118293 0.694162 0.919861 0.033 Uiso 1 1 calc R U . . .
H10B H 0.298273 0.661550 0.936152 0.033 Uiso 1 1 calc R U . . .
C11 C 0.04209(17) 0.69317(10) 0.77164(9) 0.0282(3) Uani 1 1 d . . . . .
H11A H -0.008465 0.740717 0.795531 0.042 Uiso 1 1 calc R U . . .
H11B H -0.020604 0.639244 0.770140 0.042 Uiso 1 1 calc R U . . .
H11C H 0.048970 0.709798 0.717844 0.042 Uiso 1 1 calc R U . . .
C12 C 0.29669(17) 0.75806(9) 0.81537(9) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.252448 0.806984 0.841686 0.031 Uiso 1 1 calc R U . . .
H12B H 0.289647 0.774721 0.759538 0.031 Uiso 1 1 calc R U . . .
C13 C 0.46946(17) 0.74475(9) 0.85501(9) 0.0265(3) Uani 1 1 d . . . . .
H13A H 0.532150 0.795153 0.842227 0.032 Uiso 1 1 calc R U . . .
H13B H 0.479312 0.743405 0.912921 0.032 Uiso 1 1 calc R U . . .
C14 C 0.67790(16) 0.63654(10) 0.88672(8) 0.0265(3) Uani 1 1 d . . . . .
H14A H 0.756821 0.683457 0.890579 0.040 Uiso 1 1 calc R U . . .
H14B H 0.720476 0.582032 0.869205 0.040 Uiso 1 1 calc R U . . .
H14C H 0.651952 0.627126 0.938489 0.040 Uiso 1 1 calc R U . . .
C15 C 0.56994(17) 0.67371(9) 0.75007(8) 0.0243(3) Uani 1 1 d . . . . .
H15A H 0.671683 0.705122 0.755005 0.029 Uiso 1 1 calc R U . . .
H15B H 0.486644 0.710132 0.717198 0.029 Uiso 1 1 calc R U . . .
C16 C 0.57952(17) 0.58555(9) 0.70998(8) 0.0236(3) Uani 1 1 d . . . . .
H16A H 0.596101 0.594971 0.655786 0.028 Uiso 1 1 calc R U . . .
H16B H 0.669827 0.551219 0.739611 0.028 Uiso 1 1 calc R U . . .
C17 C 0.38072(16) 0.48284(8) 0.64278(8) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.21605(16) 0.47502(9) 0.61107(8) 0.0218(3) Uani 1 1 d . . . . .
C19 C 0.16127(18) 0.42738(9) 0.54230(9) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.050828 0.423073 0.522062 0.030 Uiso 1 1 calc R U . . .
C20 C 0.26440(19) 0.38611(10) 0.50276(9) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.226429 0.356960 0.454023 0.037 Uiso 1 1 calc R U . . .
C21 C 0.42381(19) 0.38833(10) 0.53588(9) 0.0299(3) Uani 1 1 d . . . . .
H21 H 0.494983 0.358377 0.510049 0.036 Uiso 1 1 calc R U . . .
C22 C 0.48367(18) 0.43291(9) 0.60573(9) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.09879(16) 0.51902(10) 0.65113(9) 0.0270(3) Uani 1 1 d . . . . .
H23A H -0.007720 0.511762 0.618912 0.041 Uiso 1 1 calc R U . . .
H23B H 0.123647 0.581871 0.657642 0.041 Uiso 1 1 calc R U . . .
H23C H 0.103891 0.492137 0.702989 0.041 Uiso 1 1 calc R U . . .
C24 C 0.65641(18) 0.41945(11) 0.64243(11) 0.0340(4) Uani 1 1 d . . . . .
H24A H 0.695284 0.366936 0.619682 0.051 Uiso 1 1 calc R U . . .
H24B H 0.669012 0.411708 0.699516 0.051 Uiso 1 1 calc R U . . .
H24C H 0.716842 0.470994 0.631851 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 1.9281(11) . ?
Zn1 N1 1.9292(11) . ?
Zn1 N2 2.1882(11) . ?
Zn1 N3 2.2093(12) . ?
N1 C1 1.3915(17) . ?
N1 C9 1.4591(18) . ?
N2 C11 1.4740(18) . ?
N2 C12 1.4780(18) . ?
N2 C10 1.4872(17) . ?
N3 C14 1.4752(18) . ?
N3 C13 1.4792(18) . ?
N3 C15 1.4815(17) . ?
N4 C17 1.3879(17) . ?
N4 C16 1.4584(17) . ?
C1 C2 1.420(2) . ?
C1 C6 1.423(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.511(2) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.502(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.524(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5189(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.4217(19) . ?
C17 C18 1.4226(19) . ?
C18 C19 1.391(2) . ?
C18 C23 1.5013(19) . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 C24 1.513(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N1 138.33(5) . . ?
N4 Zn1 N2 129.85(5) . . ?
N1 Zn1 N2 85.81(5) . . ?
N4 Zn1 N3 86.49(5) . . ?
N1 Zn1 N3 124.82(5) . . ?
N2 Zn1 N3 80.89(4) . . ?
C1 N1 C9 118.18(11) . . ?
C1 N1 Zn1 129.29(9) . . ?
C9 N1 Zn1 111.96(9) . . ?
C11 N2 C12 108.12(11) . . ?
C11 N2 C10 109.88(11) . . ?
C12 N2 C10 112.16(11) . . ?
C11 N2 Zn1 121.50(9) . . ?
C12 N2 Zn1 108.04(8) . . ?
C10 N2 Zn1 96.78(8) . . ?
C14 N3 C13 109.89(11) . . ?
C14 N3 C15 110.23(11) . . ?
C13 N3 C15 110.12(11) . . ?
C14 N3 Zn1 118.43(9) . . ?
C13 N3 Zn1 109.64(8) . . ?
C15 N3 Zn1 97.86(8) . . ?
C17 N4 C16 117.46(11) . . ?
C17 N4 Zn1 131.24(9) . . ?
C16 N4 Zn1 111.29(8) . . ?
N1 C1 C2 123.70(13) . . ?
N1 C1 C6 118.99(12) . . ?
C2 C1 C6 117.31(13) . . ?
C3 C2 C1 119.83(13) . . ?
C3 C2 C7 117.35(13) . . ?
C1 C2 C7 122.47(13) . . ?
C4 C3 C2 122.57(14) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.88(14) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 121.97(14) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.19(13) . . ?
C5 C6 C8 119.45(13) . . ?
C1 C6 C8 120.32(13) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.80(12) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 109.98(12) . . ?
N2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.88(11) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C12 111.97(11) . . ?
N3 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 111.24(11) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 C15 109.18(11) . . ?
N4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C22 123.45(12) . . ?
N4 C17 C18 119.58(12) . . ?
C22 C17 C18 116.97(12) . . ?
C19 C18 C17 120.67(13) . . ?
C19 C18 C23 119.03(13) . . ?
C17 C18 C23 120.29(12) . . ?
C20 C19 C18 121.34(14) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.39(13) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.23(14) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 119.88(14) . . ?
C21 C22 C24 117.22(13) . . ?
C17 C22 C24 122.72(13) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 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 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_FO7247_2bMg
_database_code_depnum_ccdc_archive 'CCDC 2026435'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C24 H36 Mg N4'
_chemical_formula_sum            'C24 H36 Mg N4'
_chemical_formula_weight         404.88

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'
Mg Mg 0.1719 0.1771 '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                   8.7239(1)
_cell_length_b                   15.0640(2)
_cell_length_c                   17.5875(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.291(2)
_cell_angle_gamma                90
_cell_volume                     2239.77(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14829
_cell_measurement_theta_min      3.916
_cell_measurement_theta_max      73.573

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14829
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.916
_diffrn_reflns_theta_max         73.573
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4369
_reflns_number_gt                4054
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0461P)²+0.7759P] 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         4369
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Mg1 Mg 0.45422(4) 0.56602(2) 0.79569(2) 0.01638(10) Uani 1 1 d . . . . .
N1 N 0.63095(10) 0.50157(6) 0.86932(5) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.61420(11) 0.67935(6) 0.81434(5) 0.0197(2) Uani 1 1 d . . . . .
N3 N 0.29596(11) 0.66352(6) 0.82961(5) 0.0188(2) Uani 1 1 d . . . . .
N4 N 0.26995(10) 0.53556(6) 0.70667(5) 0.01775(19) Uani 1 1 d . . . . .
C1 C 0.65062(13) 0.41273(7) 0.88945(6) 0.0180(2) Uani 1 1 d . . . . .
C2 C 0.51951(13) 0.36548(8) 0.90419(6) 0.0208(2) Uani 1 1 d . . . . .
C3 C 0.53374(15) 0.27668(8) 0.92651(7) 0.0249(2) Uani 1 1 d . . . . .
H3 H 0.444204 0.246558 0.935536 0.030 Uiso 1 1 calc R U . . .
C4 C 0.67539(16) 0.23090(8) 0.93596(7) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.684846 0.170861 0.953017 0.033 Uiso 1 1 calc R U . . .
C5 C 0.80205(15) 0.27542(8) 0.91977(6) 0.0247(2) Uani 1 1 d . . . . .
H5 H 0.899482 0.244763 0.925798 0.030 Uiso 1 1 calc R U . . .
C6 C 0.79259(13) 0.36356(8) 0.89495(6) 0.0206(2) Uani 1 1 d . . . . .
C7 C 0.36487(14) 0.41267(9) 0.89796(8) 0.0291(3) Uani 1 1 d . . . . .
H7A H 0.317543 0.427781 0.842975 0.044 Uiso 1 1 calc R U . . .
H7B H 0.383507 0.467101 0.929410 0.044 Uiso 1 1 calc R U . . .
H7C H 0.292853 0.373845 0.917442 0.044 Uiso 1 1 calc R U . . .
C8 C 0.92949(14) 0.39977(9) 0.86612(8) 0.0283(3) Uani 1 1 d . . . . .
H8A H 0.997347 0.350671 0.857924 0.042 Uiso 1 1 calc R U . . .
H8B H 0.990966 0.440794 0.905223 0.042 Uiso 1 1 calc R U . . .
H8C H 0.889008 0.431347 0.816500 0.042 Uiso 1 1 calc R U . . .
C9 C 0.76412(14) 0.56149(8) 0.89925(7) 0.0240(2) Uani 1 1 d . . . . .
H9A H 0.842003 0.556234 0.866993 0.029 Uiso 1 1 calc R U . . .
H9AB H 0.817379 0.545562 0.954010 0.029 Uiso 1 1 calc R U . . .
C10 C 0.70221(14) 0.65626(8) 0.89600(7) 0.0249(3) Uani 1 1 d . . . . .
H10A H 0.631142 0.662359 0.931731 0.030 Uiso 1 1 calc R U . . .
H10B H 0.791885 0.697777 0.913764 0.030 Uiso 1 1 calc R U . . .
C11 C 0.72731(14) 0.69558(8) 0.76584(7) 0.0253(2) Uani 1 1 d . . . . .
H11A H 0.788397 0.641471 0.763606 0.038 Uiso 1 1 calc R U . . .
H11B H 0.799297 0.743730 0.789040 0.038 Uiso 1 1 calc R U . . .
H11C H 0.669359 0.712330 0.712671 0.038 Uiso 1 1 calc R U . . .
C12 C 0.51672(14) 0.76045(7) 0.81208(7) 0.0233(2) Uani 1 1 d . . . . .
H12A H 0.470181 0.777113 0.756740 0.028 Uiso 1 1 calc R U . . .
H12B H 0.585365 0.809898 0.837398 0.028 Uiso 1 1 calc R U . . .
C13 C 0.38425(14) 0.74726(7) 0.85360(7) 0.0235(2) Uani 1 1 d . . . . .
H13A H 0.429899 0.746389 0.911021 0.028 Uiso 1 1 calc R U . . .
H13B H 0.310043 0.797971 0.841455 0.028 Uiso 1 1 calc R U . . .
C14 C 0.20896(14) 0.63870(8) 0.88855(7) 0.0239(2) Uani 1 1 d . . . . .
H14A H 0.135414 0.686395 0.893186 0.036 Uiso 1 1 calc R U . . .
H14B H 0.284106 0.629367 0.939417 0.036 Uiso 1 1 calc R U . . .
H14C H 0.149584 0.583841 0.872172 0.036 Uiso 1 1 calc R U . . .
C15 C 0.18323(13) 0.67502(8) 0.75168(6) 0.0216(2) Uani 1 1 d . . . . .
H15A H 0.234355 0.710415 0.717372 0.026 Uiso 1 1 calc R U . . .
H15B H 0.089438 0.708282 0.758209 0.026 Uiso 1 1 calc R U . . .
C16 C 0.13027(13) 0.58626(8) 0.71255(6) 0.0207(2) Uani 1 1 d . . . . .
H16A H 0.069862 0.552730 0.743898 0.025 Uiso 1 1 calc R U . . .
H16B H 0.060662 0.596166 0.659565 0.025 Uiso 1 1 calc R U . . .
C17 C 0.25516(12) 0.48276(7) 0.64080(6) 0.0170(2) Uani 1 1 d . . . . .
C18 C 0.11578(14) 0.43551(7) 0.60300(7) 0.0212(2) Uani 1 1 d . . . . .
C19 C 0.10954(14) 0.39116(8) 0.53272(7) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.013650 0.362956 0.506504 0.031 Uiso 1 1 calc R U . . .
C20 C 0.23757(15) 0.38673(8) 0.49984(7) 0.0263(3) Uani 1 1 d . . . . .
H20 H 0.229374 0.357615 0.451081 0.032 Uiso 1 1 calc R U . . .
C21 C 0.37853(14) 0.42584(7) 0.53971(7) 0.0218(2) Uani 1 1 d . . . . .
H21 H 0.469376 0.420519 0.519360 0.026 Uiso 1 1 calc R U . . .
C22 C 0.38909(13) 0.47269(7) 0.60896(6) 0.0181(2) Uani 1 1 d . . . . .
C23 C -0.02272(15) 0.42396(9) 0.63928(8) 0.0303(3) Uani 1 1 d . . . . .
H23A H -0.087133 0.478052 0.631224 0.046 Uiso 1 1 calc R U . . .
H23B H 0.016268 0.412728 0.695642 0.046 Uiso 1 1 calc R U . . .
H23C H -0.087223 0.373615 0.614540 0.046 Uiso 1 1 calc R U . . .
C24 C 0.54413(13) 0.51403(8) 0.65039(7) 0.0234(2) Uani 1 1 d . . . . .
H24A H 0.621635 0.504969 0.619182 0.035 Uiso 1 1 calc R U . . .
H24B H 0.582584 0.486266 0.701983 0.035 Uiso 1 1 calc R U . . .
H24C H 0.529196 0.577782 0.657015 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.0008(9) . ?
Mg1 N1 2.0027(10) . ?
Mg1 N2 2.1781(10) . ?
Mg1 N3 2.1969(10) . ?
N1 C1 1.3842(14) . ?
N1 C9 1.4627(14) . ?
N2 C11 1.4753(14) . ?
N2 C12 1.4834(14) . ?
N2 C10 1.4928(14) . ?
N3 C14 1.4761(14) . ?
N3 C13 1.4839(14) . ?
N3 C15 1.4867(13) . ?
N4 C17 1.3848(14) . ?
N4 C16 1.4632(14) . ?
C1 C2 1.4242(16) . ?
C1 C6 1.4257(16) . ?
C2 C3 1.3910(17) . ?
C2 C7 1.5047(16) . ?
C3 C4 1.3889(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3810(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3937(17) . ?
C5 H5 0.9500 . ?
C6 C8 1.5100(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5224(17) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5247(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5226(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.4229(15) . ?
C17 C18 1.4241(15) . ?
C18 C19 1.3942(16) . ?
C18 C23 1.5093(17) . ?
C19 C20 1.3804(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3875(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3911(16) . ?
C21 H21 0.9500 . ?
C22 C24 1.5038(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mg1 N1 137.42(4) . . ?
N4 Mg1 N2 131.21(4) . . ?
N1 Mg1 N2 85.42(4) . . ?
N4 Mg1 N3 85.89(4) . . ?
N1 Mg1 N3 125.70(4) . . ?
N2 Mg1 N3 81.80(4) . . ?
C10 Mg1 C15 110.89(4) . . ?
C10 Mg1 C16 141.90(4) . . ?
C15 Mg1 C16 31.06(3) . . ?
C10 Mg1 C9 31.23(3) . . ?
C15 Mg1 C9 141.53(4) . . ?
C16 Mg1 C9 170.56(4) . . ?
C1 N1 C9 117.86(9) . . ?
C1 N1 Mg1 131.39(7) . . ?
C9 N1 Mg1 110.48(7) . . ?
C11 N2 C12 107.99(9) . . ?
C11 N2 C10 109.65(9) . . ?
C12 N2 C10 111.90(9) . . ?
C11 N2 Mg1 122.54(7) . . ?
C12 N2 Mg1 107.44(7) . . ?
C10 N2 Mg1 96.93(7) . . ?
C14 N3 C13 109.66(9) . . ?
C14 N3 C15 109.82(9) . . ?
C13 N3 C15 109.99(9) . . ?
C14 N3 Mg1 119.20(7) . . ?
C13 N3 Mg1 109.19(7) . . ?
C15 N3 Mg1 98.31(6) . . ?
C17 N4 C16 116.85(8) . . ?
C17 N4 Mg1 132.63(7) . . ?
C16 N4 Mg1 110.32(7) . . ?
N1 C1 C2 118.38(10) . . ?
N1 C1 C6 124.78(10) . . ?
C2 C1 C6 116.83(10) . . ?
C3 C2 C1 120.81(11) . . ?
C3 C2 C7 119.39(11) . . ?
C1 C2 C7 119.78(10) . . ?
C4 C3 C2 121.75(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.88(11) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 122.59(11) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.97(11) . . ?
C5 C6 C8 117.30(10) . . ?
C1 C6 C8 122.37(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.80(9) . . ?
N1 C9 Mg1 40.93(5) . . ?
C10 C9 Mg1 71.54(6) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
Mg1 C9 H9A 108.1 . . ?
N1 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
Mg1 C9 H9AB 140.1 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 110.37(9) . . ?
N2 C10 Mg1 50.93(5) . . ?
C9 C10 Mg1 77.23(6) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
Mg1 C10 H10A 86.4 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
Mg1 C10 H10B 159.7 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.15(9) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C12 112.10(9) . . ?
N3 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 111.85(9) . . ?
N3 C15 Mg1 50.31(5) . . ?
C16 C15 Mg1 75.72(6) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
Mg1 C15 H15A 90.4 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
Mg1 C15 H15B 157.2 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C15 108.98(9) . . ?
N4 C16 Mg1 41.00(5) . . ?
C15 C16 Mg1 73.21(6) . . ?
N4 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
Mg1 C16 H16A 104.8 . . ?
N4 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
Mg1 C16 H16B 142.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C22 118.32(9) . . ?
N4 C17 C18 124.76(10) . . ?
C22 C17 C18 116.90(10) . . ?
C19 C18 C17 119.69(11) . . ?
C19 C18 C23 117.35(11) . . ?
C17 C18 C23 122.73(10) . . ?
C20 C19 C18 122.41(11) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.40(10) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 121.12(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 121.02(10) . . ?
C21 C22 C24 119.45(10) . . ?
C17 C22 C24 119.53(10) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 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 . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO7259_2b
_database_code_depnum_ccdc_archive 'CCDC 2026432'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C24 H38 N4'
_chemical_formula_sum            'C24 H38 N4'
_chemical_formula_weight         382.58

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'

_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                   8.05464(11)
_cell_length_b                   18.54236(19)
_cell_length_c                   8.27176(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.3273(16)
_cell_angle_gamma                90
_cell_volume                     1125.71(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    34806
_cell_measurement_theta_min      4.770
_cell_measurement_theta_max      74.203

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34806
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.770
_diffrn_reflns_theta_max         74.203
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2280
_reflns_number_gt                2115
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0481P)²+0.2862P] 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         2280
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
N1 N 0.34665(10) 0.29377(4) 0.42011(10) 0.02011(18) Uani 1 1 d . . . . .
N2 N 0.28322(10) 0.44603(4) 0.39530(10) 0.02021(19) Uani 1 1 d . . . . .
C1 C 0.45243(12) 0.22995(5) 0.47658(11) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.36754(12) 0.16613(5) 0.49476(11) 0.0198(2) Uani 1 1 d . . . . .
C3 C 0.46890(13) 0.10269(5) 0.54164(12) 0.0237(2) Uani 1 1 d . . . . .
H3 H 0.413175 0.059661 0.557249 0.028 Uiso 1 1 calc R U . . .
C4 C 0.64985(14) 0.10127(5) 0.56591(13) 0.0264(2) Uani 1 1 d . . . . .
H4 H 0.717088 0.057520 0.596476 0.032 Uiso 1 1 calc R U . . .
C5 C 0.73161(13) 0.16421(5) 0.54519(12) 0.0242(2) Uani 1 1 d . . . . .
H5 H 0.854894 0.163032 0.559758 0.029 Uiso 1 1 calc R U . . .
C6 C 0.63671(12) 0.22909(5) 0.50346(11) 0.0200(2) Uani 1 1 d . . . . .
C7 C 0.16840(13) 0.16479(5) 0.45847(13) 0.0258(2) Uani 1 1 d . . . . .
H7A H 0.119324 0.116382 0.419701 0.039 Uiso 1 1 calc R U . . .
H7B H 0.102463 0.199745 0.365128 0.039 Uiso 1 1 calc R U . . .
H7C H 0.153801 0.177378 0.566944 0.039 Uiso 1 1 calc R U . . .
C8 C 0.73057(13) 0.29740(5) 0.48812(13) 0.0267(2) Uani 1 1 d . . . . .
H8A H 0.859596 0.287395 0.519218 0.040 Uiso 1 1 calc R U . . .
H8B H 0.719883 0.333828 0.569141 0.040 Uiso 1 1 calc R U . . .
H8C H 0.673257 0.315393 0.366016 0.040 Uiso 1 1 calc R U . . .
C9 C 0.30251(12) 0.33098(5) 0.55400(12) 0.0204(2) Uani 1 1 d . . . . .
H9A H 0.416155 0.344967 0.655931 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.232724 0.298384 0.597772 0.025 Uiso 1 1 calc R U . . .
C10 C 0.19030(12) 0.39774(5) 0.47152(12) 0.0219(2) Uani 1 1 d . . . . .
H10A H 0.071904 0.382879 0.377357 0.026 Uiso 1 1 calc R U . . .
H10B H 0.165461 0.424092 0.563291 0.026 Uiso 1 1 calc R U . . .
C11 C 0.43121(12) 0.48600(5) 0.53357(12) 0.0222(2) Uani 1 1 d . . . . .
H11A H 0.493778 0.454000 0.636746 0.027 Uiso 1 1 calc R U . . .
H11B H 0.379349 0.527135 0.573634 0.027 Uiso 1 1 calc R U . . .
C12 C 0.15261(13) 0.49524(5) 0.26862(13) 0.0284(2) Uani 1 1 d . . . . .
H12A H 0.215812 0.526403 0.216448 0.043 Uiso 1 1 calc R U . . .
H12B H 0.095739 0.524977 0.329744 0.043 Uiso 1 1 calc R U . . .
H12C H 0.058544 0.467375 0.174578 0.043 Uiso 1 1 calc R U . . .
H1N1 H 0.4008(16) 0.3251(6) 0.3763(16) 0.025(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4200(11) . ?
N1 C9 1.4675(11) . ?
N1 H1N1 0.888(13) . ?
N2 C12 1.4591(11) . ?
N2 C10 1.4657(12) . ?
N2 C11 1.4681(12) . ?
C1 C2 1.4055(12) . ?
C1 C6 1.4075(13) . ?
C2 C3 1.3928(13) . ?
C2 C7 1.5055(13) . ?
C3 C4 1.3871(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3849(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.3903(13) . ?
C5 H5 0.9500 . ?
C6 C8 1.5070(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5188(12) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.5209(18) 3_666 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C1 N1 C9 116.27(7) . . ?
C1 N1 H1N1 110.5(8) . . ?
C9 N1 H1N1 108.2(8) . . ?
C12 N2 C10 110.25(7) . . ?
C12 N2 C11 110.95(7) . . ?
C10 N2 C11 111.58(7) . . ?
C2 C1 C6 120.09(8) . . ?
C2 C1 N1 118.97(8) . . ?
C6 C1 N1 120.82(8) . . ?
C3 C2 C1 119.05(8) . . ?
C3 C2 C7 119.72(8) . . ?
C1 C2 C7 121.19(8) . . ?
C4 C3 C2 121.12(9) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.40(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.27(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.03(8) . . ?
C5 C6 C8 120.30(8) . . ?
C1 C6 C8 120.67(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 109.18(7) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9AB 109.8 . . ?
C10 C9 H9AB 109.8 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 112.10(7) . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C11 111.58(9) . 3_666 ?
N2 C11 H11A 109.3 . . ?
C11 C11 H11A 109.3 3_666 . ?
N2 C11 H11B 109.3 . . ?
C11 C11 H11B 109.3 3_666 . ?
H11A C11 H11B 108.0 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_FO7261_2bAlH
_database_code_depnum_ccdc_archive 'CCDC 2026433'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C24 H37 Al N4'
_chemical_formula_sum            'C24 H37 Al N4'
_chemical_formula_weight         408.55

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'

_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                   9.7448(2)
_cell_length_b                   13.2241(2)
_cell_length_c                   18.4085(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.626(2)
_cell_angle_gamma                90
_cell_volume                     2305.46(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20227
_cell_measurement_theta_min      4.157
_cell_measurement_theta_max      74.273

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20227
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.157
_diffrn_reflns_theta_max         74.273
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4615
_reflns_number_gt                3971
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0429P)²+0.9212P] 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         4615
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.71063(4) 0.76827(3) 0.27652(2) 0.01908(11) Uani 1 1 d . . . . .
N1 N 0.52619(12) 0.73033(9) 0.28218(6) 0.0226(2) Uani 1 1 d . . . . .
N2 N 0.66168(12) 0.68484(8) 0.17819(6) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.92810(12) 0.75738(9) 0.24287(6) 0.0234(2) Uani 1 1 d . . . . .
N4 N 0.82712(12) 0.72644(9) 0.36606(6) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.44811(14) 0.76058(11) 0.33435(7) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.39929(15) 0.86043(13) 0.33485(9) 0.0325(3) Uani 1 1 d . . . . .
C3 C 0.33470(17) 0.89073(15) 0.39170(11) 0.0468(5) Uani 1 1 d . . . . .
H3 H 0.304186 0.958761 0.393229 0.056 Uiso 1 1 calc R U . . .
C4 C 0.31467(19) 0.82331(18) 0.44556(10) 0.0521(5) Uani 1 1 d . . . . .
H4 H 0.273834 0.845604 0.484797 0.063 Uiso 1 1 calc R U . . .
C5 C 0.35381(17) 0.72419(17) 0.44230(9) 0.0441(5) Uani 1 1 d . . . . .
H5 H 0.335939 0.677595 0.478257 0.053 Uiso 1 1 calc R U . . .
C6 C 0.41910(15) 0.69069(13) 0.38737(8) 0.0321(3) Uani 1 1 d . . . . .
C7 C 0.41200(17) 0.93347(12) 0.27412(10) 0.0390(4) Uani 1 1 d . . . . .
H7A H 0.351737 0.992365 0.275700 0.058 Uiso 1 1 calc R U . . .
H7B H 0.382145 0.900185 0.225383 0.058 Uiso 1 1 calc R U . . .
H7C H 0.510416 0.955434 0.281723 0.058 Uiso 1 1 calc R U . . .
C8 C 0.45906(17) 0.58137(13) 0.38586(9) 0.0373(4) Uani 1 1 d . . . . .
H8A H 0.481792 0.554463 0.436902 0.056 Uiso 1 1 calc R U . . .
H8B H 0.541605 0.574881 0.364389 0.056 Uiso 1 1 calc R U . . .
H8C H 0.379911 0.543293 0.355305 0.056 Uiso 1 1 calc R U . . .
C9 C 0.44828(15) 0.66268(11) 0.22415(7) 0.0271(3) Uani 1 1 d . . . . .
H9A H 0.380722 0.701771 0.185796 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.394710 0.612340 0.246190 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55498(16) 0.60995(11) 0.18922(8) 0.0285(3) Uani 1 1 d . . . . .
H10A H 0.601718 0.554765 0.222306 0.034 Uiso 1 1 calc R U . . .
H10B H 0.506781 0.580111 0.140575 0.034 Uiso 1 1 calc R U . . .
C11 C 0.59775(17) 0.75406(12) 0.11553(8) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.569235 0.715135 0.069112 0.045 Uiso 1 1 calc R U . . .
H11B H 0.667139 0.805352 0.109965 0.045 Uiso 1 1 calc R U . . .
H11C H 0.514807 0.787249 0.126276 0.045 Uiso 1 1 calc R U . . .
C12 C 0.78574(16) 0.63220(11) 0.16235(8) 0.0273(3) Uani 1 1 d . . . . .
H12A H 0.761228 0.604625 0.110907 0.033 Uiso 1 1 calc R U . . .
H12B H 0.813224 0.575090 0.197540 0.033 Uiso 1 1 calc R U . . .
C13 C 0.90797(15) 0.70528(11) 0.17050(7) 0.0260(3) Uani 1 1 d . . . . .
H13A H 0.994955 0.668112 0.168052 0.031 Uiso 1 1 calc R U . . .
H13B H 0.887798 0.755265 0.129316 0.031 Uiso 1 1 calc R U . . .
C14 C 0.99338(16) 0.85687(12) 0.23977(9) 0.0313(3) Uani 1 1 d . . . . .
H14A H 1.004721 0.890894 0.288116 0.047 Uiso 1 1 calc R U . . .
H14B H 0.932921 0.897869 0.200625 0.047 Uiso 1 1 calc R U . . .
H14C H 1.086089 0.848238 0.228505 0.047 Uiso 1 1 calc R U . . .
C15 C 1.01576(16) 0.69671(13) 0.30416(8) 0.0299(3) Uani 1 1 d . . . . .
H15A H 1.117161 0.708589 0.306902 0.036 Uiso 1 1 calc R U . . .
H15B H 0.995923 0.623813 0.294936 0.036 Uiso 1 1 calc R U . . .
C16 C 0.98059(15) 0.72806(13) 0.37673(8) 0.0300(3) Uani 1 1 d . . . . .
H16A H 1.024861 0.680819 0.417210 0.036 Uiso 1 1 calc R U . . .
H16B H 1.017197 0.796886 0.390930 0.036 Uiso 1 1 calc R U . . .
C17 C 0.78800(13) 0.71042(10) 0.43481(7) 0.0207(3) Uani 1 1 d . . . . .
C18 C 0.74498(14) 0.79162(11) 0.47366(7) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.70362(15) 0.77292(12) 0.53994(7) 0.0272(3) Uani 1 1 d . . . . .
H19 H 0.671105 0.827300 0.565163 0.033 Uiso 1 1 calc R U . . .
C20 C 0.70916(16) 0.67676(12) 0.56949(8) 0.0302(3) Uani 1 1 d . . . . .
H20 H 0.679951 0.664986 0.614485 0.036 Uiso 1 1 calc R U . . .
C21 C 0.75739(15) 0.59772(12) 0.53327(8) 0.0286(3) Uani 1 1 d . . . . .
H21 H 0.764488 0.532019 0.554703 0.034 Uiso 1 1 calc R U . . .
C22 C 0.79590(14) 0.61273(11) 0.46570(7) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.74559(16) 0.89850(11) 0.44550(8) 0.0298(3) Uani 1 1 d . . . . .
H23A H 0.734381 0.945668 0.484755 0.045 Uiso 1 1 calc R U . . .
H23B H 0.667483 0.907482 0.401442 0.045 Uiso 1 1 calc R U . . .
H23C H 0.835316 0.911906 0.431975 0.045 Uiso 1 1 calc R U . . .
C24 C 0.83857(17) 0.52348(12) 0.42525(8) 0.0336(3) Uani 1 1 d . . . . .
H24A H 0.811838 0.460769 0.446718 0.050 Uiso 1 1 calc R U . . .
H24B H 0.941013 0.524537 0.430536 0.050 Uiso 1 1 calc R U . . .
H24C H 0.790649 0.527044 0.372158 0.050 Uiso 1 1 calc R U . . .
H1 H 0.7135(17) 0.8794(13) 0.2554(9) 0.033(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N4 1.8519(11) . ?
Al1 N1 1.8924(12) . ?
Al1 N2 2.0773(11) . ?
Al1 N3 2.3482(12) . ?
Al1 H1 1.522(17) . ?
N1 C1 1.4162(17) . ?
N1 C9 1.4614(17) . ?
N2 C12 1.4823(18) . ?
N2 C10 1.4842(18) . ?
N2 C11 1.4893(17) . ?
N3 C14 1.4683(19) . ?
N3 C13 1.4713(17) . ?
N3 C15 1.4807(18) . ?
N4 C17 1.4210(16) . ?
N4 C16 1.4620(18) . ?
C1 C2 1.404(2) . ?
C1 C6 1.420(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.504(2) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.499(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.514(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5131(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.4062(19) . ?
C17 C18 1.4077(19) . ?
C18 C19 1.3943(19) . ?
C18 C23 1.506(2) . ?
C19 C20 1.379(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3955(19) . ?
C21 H21 0.9500 . ?
C22 C24 1.505(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Al1 N1 105.24(5) . . ?
N4 Al1 N2 125.71(5) . . ?
N1 Al1 N2 83.17(5) . . ?
N4 Al1 N3 79.31(5) . . ?
N1 Al1 N3 157.84(5) . . ?
N2 Al1 N3 76.92(4) . . ?
N4 Al1 H1 118.1(6) . . ?
N1 Al1 H1 110.2(6) . . ?
N2 Al1 H1 107.7(6) . . ?
N3 Al1 H1 85.4(6) . . ?
C1 N1 C9 113.52(11) . . ?
C1 N1 Al1 129.15(9) . . ?
C9 N1 Al1 117.30(9) . . ?
C12 N2 C10 110.11(11) . . ?
C12 N2 C11 110.37(11) . . ?
C10 N2 C11 109.72(11) . . ?
C12 N2 Al1 112.98(8) . . ?
C10 N2 Al1 105.04(8) . . ?
C11 N2 Al1 108.47(8) . . ?
C14 N3 C13 110.55(11) . . ?
C14 N3 C15 109.73(12) . . ?
C13 N3 C15 111.48(11) . . ?
C14 N3 Al1 112.43(9) . . ?
C13 N3 Al1 109.36(8) . . ?
C15 N3 Al1 103.10(8) . . ?
C17 N4 C16 111.29(10) . . ?
C17 N4 Al1 126.90(9) . . ?
C16 N4 Al1 120.56(9) . . ?
C2 C1 N1 120.47(13) . . ?
C2 C1 C6 119.00(14) . . ?
N1 C1 C6 120.53(14) . . ?
C3 C2 C1 119.11(16) . . ?
C3 C2 C7 120.11(16) . . ?
C1 C2 C7 120.76(14) . . ?
C4 C3 C2 121.07(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.88(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.15(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.50(17) . . ?
C5 C6 C8 119.14(15) . . ?
C1 C6 C8 121.35(14) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.55(11) . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9AB 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C9 108.90(11) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 109.87(11) . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C12 108.83(11) . . ?
N3 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 108.32(12) . . ?
N3 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N4 C16 C15 108.34(11) . . ?
N4 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N4 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C22 C17 C18 119.32(12) . . ?
C22 C17 N4 119.77(12) . . ?
C18 C17 N4 120.88(12) . . ?
C19 C18 C17 119.43(13) . . ?
C19 C18 C23 119.55(13) . . ?
C17 C18 C23 121.01(12) . . ?
C20 C19 C18 121.08(13) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.59(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 121.09(14) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 119.38(13) . . ?
C21 C22 C24 119.54(13) . . ?
C17 C22 C24 121.02(12) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 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 . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO7249_2aZnEt
_database_code_depnum_ccdc_archive 'CCDC 2026431'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C28 H44 N4 Zn2'
_chemical_formula_sum            'C28 H44 N4 Zn2'
_chemical_formula_weight         567.41

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'
Zn Zn -1.5491 0.6778 '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                   9.2946(3)
_cell_length_b                   10.3097(3)
_cell_length_c                   15.5461(6)
_cell_angle_alpha                104.387(3)
_cell_angle_beta                 90.487(3)
_cell_angle_gamma                109.209(3)
_cell_volume                     1355.99(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17904
_cell_measurement_theta_min      4.712
_cell_measurement_theta_max      73.670

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.333
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17904
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.712
_diffrn_reflns_theta_max         73.670
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5320
_reflns_number_gt                4628
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0322P)²+0.4823P] 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         5320
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30174(3) -0.03358(2) 0.64728(2) 0.02157(7) Uani 1 1 d . . . . .
Zn2 Zn 0.66688(2) 0.57089(2) 0.86129(2) 0.02053(7) Uani 1 1 d . . . . .
N1 N 0.29616(16) -0.16459(14) 0.71460(10) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.47868(16) 0.12181(14) 0.75253(10) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.49289(15) 0.41093(14) 0.75876(10) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.68044(16) 0.69226(14) 0.78559(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.19632(18) -0.30598(17) 0.69830(12) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.18247(19) -0.39968(18) 0.61212(12) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.0889(2) -0.54221(19) 0.59507(13) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.078836 -0.603770 0.536951 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0104(2) -0.59596(19) 0.66105(14) 0.0290(4) Uani 1 1 d . . . . .
H4 H -0.048797 -0.694243 0.649389 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0198(2) -0.50366(19) 0.74437(13) 0.0255(4) Uani 1 1 d . . . . .
H5 H -0.035103 -0.539580 0.789566 0.031 Uiso 1 1 calc R U . . .
C6 C 0.10818(19) -0.35887(18) 0.76360(12) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.2710(2) -0.3504(2) 0.53898(13) 0.0284(4) Uani 1 1 d . . . . .
H7A H 0.261852 -0.433023 0.488884 0.043 Uiso 1 1 calc R U . . .
H7B H 0.378998 -0.300478 0.561515 0.043 Uiso 1 1 calc R U . . .
H7C H 0.229786 -0.285706 0.518804 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0963(2) -0.2630(2) 0.85168(13) 0.0255(4) Uani 1 1 d . . . . .
H8A H 0.003916 -0.310693 0.877097 0.038 Uiso 1 1 calc R U . . .
H8B H 0.090771 -0.173996 0.842554 0.038 Uiso 1 1 calc R U . . .
H8C H 0.186633 -0.241851 0.892723 0.038 Uiso 1 1 calc R U . . .
C9 C 0.39389(19) -0.10186(17) 0.79894(12) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.429529 -0.174228 0.814823 0.026 Uiso 1 1 calc R U . . .
H9AB H 0.335371 -0.068262 0.847186 0.026 Uiso 1 1 calc R U . . .
C10 C 0.53003(19) 0.02212(17) 0.78898(13) 0.0229(4) Uani 1 1 d . . . . .
H10A H 0.589271 0.073561 0.847850 0.027 Uiso 1 1 calc R U . . .
H10B H 0.597883 -0.014193 0.748433 0.027 Uiso 1 1 calc R U . . .
C11 C 0.61397(19) 0.22747(17) 0.73071(13) 0.0222(4) Uani 1 1 d . . . . .
H11A H 0.667555 0.177681 0.686648 0.027 Uiso 1 1 calc R U . . .
H11B H 0.685538 0.279892 0.785273 0.027 Uiso 1 1 calc R U . . .
C12 C 0.56903(19) 0.33223(17) 0.69284(12) 0.0207(3) Uani 1 1 d . . . . .
H12A H 0.661472 0.400301 0.677296 0.025 Uiso 1 1 calc R U . . .
H12B H 0.498786 0.280334 0.637699 0.025 Uiso 1 1 calc R U . . .
C13 C 0.40197(19) 0.19962(18) 0.81905(12) 0.0215(3) Uani 1 1 d . . . . .
H13A H 0.471506 0.249385 0.874653 0.026 Uiso 1 1 calc R U . . .
H13B H 0.308790 0.130948 0.833453 0.026 Uiso 1 1 calc R U . . .
C14 C 0.35846(19) 0.30746(17) 0.78325(12) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.283223 0.256639 0.730102 0.026 Uiso 1 1 calc R U . . .
H14B H 0.309203 0.359160 0.829150 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43965(19) 0.50777(17) 0.72036(13) 0.0224(4) Uani 1 1 d . . . . .
H15A H 0.375870 0.548558 0.761856 0.027 Uiso 1 1 calc R U . . .
H15B H 0.375899 0.453097 0.663234 0.027 Uiso 1 1 calc R U . . .
C16 C 0.57531(19) 0.62714(17) 0.70452(12) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.628083 0.588803 0.654627 0.026 Uiso 1 1 calc R U . . .
H16B H 0.539766 0.699409 0.688423 0.026 Uiso 1 1 calc R U . . .
C17 C 0.78175(18) 0.83189(17) 0.79648(12) 0.0191(3) Uani 1 1 d . . . . .
C18 C 0.80370(19) 0.93309(18) 0.88052(12) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.8981(2) 1.07385(19) 0.89109(13) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.913973 1.140240 0.947961 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9691(2) 1.11917(19) 0.82066(14) 0.0286(4) Uani 1 1 d . . . . .
H20 H 1.028218 1.216571 0.827921 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9524(2) 1.01986(19) 0.73948(14) 0.0258(4) Uani 1 1 d . . . . .
H21 H 1.002647 1.049866 0.691224 0.031 Uiso 1 1 calc R U . . .
C22 C 0.86329(19) 0.87604(18) 0.72665(12) 0.0213(3) Uani 1 1 d . . . . .
C23 C 0.7236(2) 0.8942(2) 0.95888(13) 0.0318(4) Uani 1 1 d . . . . .
H23A H 0.727783 0.981192 1.003893 0.048 Uiso 1 1 calc R U . . .
H23B H 0.774374 0.841143 0.984817 0.048 Uiso 1 1 calc R U . . .
H23C H 0.616535 0.834918 0.939010 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8690(2) 0.77209(19) 0.64035(13) 0.0255(4) Uani 1 1 d . . . . .
H24A H 0.958933 0.815572 0.611482 0.038 Uiso 1 1 calc R U . . .
H24B H 0.776064 0.747630 0.600715 0.038 Uiso 1 1 calc R U . . .
H24C H 0.875855 0.685545 0.652800 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2253(2) 0.0153(2) 0.54523(14) 0.0306(4) Uani 1 1 d . . . . .
H25A H 0.127370 -0.060859 0.518374 0.037 Uiso 1 1 calc R U . . .
H25B H 0.202711 0.104380 0.568327 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3298(3) 0.0354(3) 0.47231(15) 0.0396(5) Uani 1 1 d . . . . .
H26A H 0.274734 0.044991 0.421507 0.059 Uiso 1 1 calc R U . . .
H26B H 0.362937 -0.047389 0.453156 0.059 Uiso 1 1 calc R U . . .
H26C H 0.419470 0.121559 0.494859 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7276(3) 0.5484(2) 0.97610(14) 0.0348(5) Uani 1 1 d . . . . .
H27A H 0.794896 0.643307 1.011994 0.042 Uiso 0.584(14) 1 calc R U P A 1
H27B H 0.633936 0.521914 1.007033 0.042 Uiso 0.584(14) 1 calc R U P A 1
H27C H 0.837435 0.607516 0.989201 0.042 Uiso 0.416(14) 1 calc R U P A 2
H27D H 0.673742 0.598522 1.019731 0.042 Uiso 0.416(14) 1 calc R U P A 2
C28 C 0.8080(13) 0.4440(8) 0.9796(4) 0.062(2) Uani 0.584(14) 1 d . . P A 1
H28A H 0.742441 0.347800 0.946946 0.093 Uiso 0.584(14) 1 calc R U P A 1
H28B H 0.829445 0.446364 1.041950 0.093 Uiso 0.584(14) 1 calc R U P A 1
H28C H 0.904462 0.470133 0.952331 0.093 Uiso 0.584(14) 1 calc R U P A 1
C28A C 0.7161(13) 0.4211(6) 1.0038(5) 0.042(3) Uani 0.416(14) 1 d . . P A 2
H28D H 0.608680 0.358971 0.996024 0.063 Uiso 0.416(14) 1 calc R U P A 2
H28E H 0.755356 0.448083 1.066794 0.063 Uiso 0.416(14) 1 calc R U P A 2
H28F H 0.776474 0.370399 0.967403 0.063 Uiso 0.416(14) 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
Zn1 N1 1.8920(14) . ?
Zn1 C25 1.9723(19) . ?
Zn1 N2 2.2060(14) . ?
Zn2 N4 1.8965(14) . ?
Zn2 C27 1.958(2) . ?
Zn2 N3 2.1842(14) . ?
N1 C1 1.405(2) . ?
N1 C9 1.461(2) . ?
N2 C11 1.474(2) . ?
N2 C13 1.483(2) . ?
N2 C10 1.487(2) . ?
N3 C14 1.475(2) . ?
N3 C12 1.479(2) . ?
N3 C15 1.488(2) . ?
N4 C17 1.404(2) . ?
N4 C16 1.456(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.395(2) . ?
C2 C7 1.502(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.505(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.412(3) . ?
C17 C18 1.420(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.503(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 H21 0.9500 . ?
C22 C24 1.509(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.508(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.452(6) . ?
C27 C28 1.509(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 C25 151.19(7) . . ?
N1 Zn1 N2 85.32(6) . . ?
C25 Zn1 N2 123.42(7) . . ?
N4 Zn2 C27 148.36(8) . . ?
N4 Zn2 N3 85.27(6) . . ?
C27 Zn2 N3 126.12(7) . . ?
C1 N1 C9 117.80(14) . . ?
C1 N1 Zn1 127.47(11) . . ?
C9 N1 Zn1 114.15(10) . . ?
C11 N2 C13 108.00(13) . . ?
C11 N2 C10 108.68(13) . . ?
C13 N2 C10 111.15(14) . . ?
C11 N2 Zn1 121.22(11) . . ?
C13 N2 Zn1 107.88(10) . . ?
C10 N2 Zn1 99.61(9) . . ?
C14 N3 C12 108.77(13) . . ?
C14 N3 C15 108.44(13) . . ?
C12 N3 C15 110.76(14) . . ?
C14 N3 Zn2 120.78(11) . . ?
C12 N3 Zn2 108.66(10) . . ?
C15 N3 Zn2 98.92(9) . . ?
C17 N4 C16 117.32(14) . . ?
C17 N4 Zn2 128.31(11) . . ?
C16 N4 Zn2 114.31(10) . . ?
N1 C1 C6 122.92(16) . . ?
N1 C1 C2 118.57(16) . . ?
C6 C1 C2 118.51(15) . . ?
C3 C2 C1 119.80(17) . . ?
C3 C2 C7 118.66(17) . . ?
C1 C2 C7 121.50(15) . . ?
C4 C3 C2 121.47(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.78(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.68(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.54(17) . . ?
C5 C6 C8 118.05(17) . . ?
C1 C6 C8 122.26(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.90(14) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 110.66(13) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 111.25(13) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C11 110.24(14) . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 110.74(15) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C13 111.86(13) . . ?
N3 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 110.41(13) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 108.97(14) . . ?
N4 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N4 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C22 122.39(16) . . ?
N4 C17 C18 119.23(16) . . ?
C22 C17 C18 118.38(15) . . ?
C19 C18 C17 119.86(18) . . ?
C19 C18 C23 118.32(17) . . ?
C17 C18 C23 121.79(16) . . ?
C20 C19 C18 121.56(18) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 118.73(17) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.66(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.55(17) . . ?
C21 C22 C24 117.88(17) . . ?
C17 C22 C24 122.37(15) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Zn1 116.57(14) . . ?
C26 C25 H25A 108.1 . . ?
Zn1 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
Zn1 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28A C27 Zn2 130.7(3) . . ?
C28 C27 Zn2 120.4(3) . . ?
C28 C27 H27A 107.2 . . ?
Zn2 C27 H27A 107.2 . . ?
C28 C27 H27B 107.2 . . ?
Zn2 C27 H27B 107.2 . . ?
H27A C27 H27B 106.9 . . ?
C28A C27 H27C 104.6 . . ?
Zn2 C27 H27C 104.6 . . ?
C28A C27 H27D 104.6 . . ?
Zn2 C27 H27D 104.6 . . ?
H27C C27 H27D 105.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.447
_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_FO7260_2bAlMe2
_database_code_depnum_ccdc_archive 'CCDC 2026434'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C28 H48 Al2 N4'
_chemical_formula_sum            'C28 H48 Al2 N4'
_chemical_formula_weight         494.66

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'

_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                   9.4698(3)
_cell_length_b                   12.9516(5)
_cell_length_c                   12.8812(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.433(4)
_cell_angle_gamma                90
_cell_volume                     1507.30(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7451
_cell_measurement_theta_min      4.961
_cell_measurement_theta_max      66.616

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7451
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.961
_diffrn_reflns_theta_max         66.616
_diffrn_reflns_theta_full        66.616
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2659
_reflns_number_gt                2496
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0393P)²+0.9256P] 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         2659
_refine_ls_number_parameters     217
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.023
_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 0.63354(6) 0.83194(4) 0.38143(4) 0.02663(17) Uani 1 1 d . . . . .
N1 N 0.78140(17) 0.74470(13) 0.45627(12) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.8528(2) 0.66411(15) 0.41583(14) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.9819(2) 0.68556(17) 0.38661(16) 0.0359(5) Uani 1 1 d . . . . .
C3 C 1.0497(2) 0.6063(2) 0.34582(17) 0.0451(6) Uani 1 1 d . . . . .
H3A H 1.136130 0.620515 0.325394 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9930(3) 0.5083(2) 0.33485(16) 0.0477(6) Uani 1 1 d . . . . .
H4A H 1.040055 0.455113 0.306528 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8681(3) 0.48628(18) 0.36473(16) 0.0430(6) Uani 1 1 d . . . . .
H5A H 0.830116 0.417880 0.357182 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7965(2) 0.56346(16) 0.40602(15) 0.0331(4) Uani 1 1 d . . . . .
C7 C 1.0479(3) 0.7920(2) 0.4006(2) 0.0506(6) Uani 1 1 d . . . . .
H7A H 1.119102 0.797713 0.359205 0.076 Uiso 1 1 calc R U . . .
H7B H 1.098405 0.804582 0.477840 0.076 Uiso 1 1 calc R U . . .
H7C H 0.969097 0.843197 0.373850 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6637(2) 0.53736(18) 0.44211(19) 0.0429(5) Uani 1 1 d . . . . .
H8A H 0.580111 0.580986 0.403044 0.064 Uiso 1 1 calc R U . . .
H8B H 0.686806 0.549492 0.520522 0.064 Uiso 1 1 calc R U . . .
H8C H 0.637660 0.464599 0.426265 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8353(3) 0.76105(19) 0.57316(16) 0.0431(6) Uani 1 1 d . . . . .
H9A H 0.944627 0.755835 0.599372 0.052 Uiso 0.572(5) 1 calc R U P A 1
H9B H 0.793127 0.708955 0.611672 0.052 Uiso 0.572(5) 1 calc R U P A 1
H9C H 0.927132 0.802795 0.592428 0.052 Uiso 0.428(5) 1 calc R U P A 2
H9D H 0.856825 0.694119 0.611815 0.052 Uiso 0.428(5) 1 calc R U P A 2
N2 N 0.6242(8) 0.8822(7) 0.5278(8) 0.0331(14) Uani 0.572(5) 1 d . U P A 1
C10 C 0.7845(5) 0.8712(4) 0.5933(3) 0.0431(12) Uani 0.572(5) 1 d . . P A 1
H10A H 0.796188 0.881161 0.671647 0.052 Uiso 0.572(5) 1 calc R U P A 1
H10B H 0.845099 0.923691 0.570387 0.052 Uiso 0.572(5) 1 calc R U P A 1
C11 C 0.5787(8) 0.9897(6) 0.5362(6) 0.0405(14) Uani 0.572(5) 1 d . . P A 1
H11A H 0.647760 1.036689 0.514874 0.049 Uiso 0.572(5) 1 calc R U P A 1
H11B H 0.584913 1.004853 0.612740 0.049 Uiso 0.572(5) 1 calc R U P A 1
C12 C 0.5349(5) 0.8089(4) 0.5734(4) 0.0563(14) Uani 0.572(5) 1 d . . P A 1
H12A H 0.546257 0.827028 0.649359 0.084 Uiso 0.572(5) 1 calc R U P A 1
H12B H 0.569924 0.738209 0.569812 0.084 Uiso 0.572(5) 1 calc R U P A 1
H12C H 0.430314 0.813814 0.530843 0.084 Uiso 0.572(5) 1 calc R U P A 1
C14 C 0.6775(9) 0.9306(6) 0.2822(6) 0.0421(16) Uani 0.572(5) 1 d . . P A 1
H14A H 0.768979 0.967642 0.319352 0.063 Uiso 0.572(5) 1 calc R U P A 1
H14B H 0.595828 0.980065 0.258203 0.063 Uiso 0.572(5) 1 calc R U P A 1
H14C H 0.689976 0.894112 0.218894 0.063 Uiso 0.572(5) 1 calc R U P A 1
C13 C 0.4288(6) 0.7767(5) 0.3341(6) 0.0458(13) Uani 0.572(5) 1 d . . P A 1
H13A H 0.422581 0.719992 0.282564 0.069 Uiso 0.572(5) 1 calc R U P A 1
H13B H 0.359991 0.831638 0.298883 0.069 Uiso 0.572(5) 1 calc R U P A 1
H13C H 0.402721 0.751096 0.397617 0.069 Uiso 0.572(5) 1 calc R U P A 1
N2A N 0.6648(11) 0.9057(9) 0.5268(11) 0.0308(15) Uani 0.428(5) 1 d . U P A 2
C10A C 0.7094(7) 0.8197(5) 0.6052(4) 0.0374(14) Uani 0.428(5) 1 d . . P A 2
H10C H 0.624540 0.773175 0.599932 0.045 Uiso 0.428(5) 1 calc R U P A 2
H10D H 0.746418 0.846338 0.680559 0.045 Uiso 0.428(5) 1 calc R U P A 2
C11A C 0.5320(9) 0.9590(7) 0.5430(8) 0.0326(17) Uani 0.428(5) 1 d . . P A 2
H11C H 0.560476 0.991736 0.615829 0.039 Uiso 0.428(5) 1 calc R U P A 2
H11D H 0.454693 0.906907 0.541064 0.039 Uiso 0.428(5) 1 calc R U P A 2
C12A C 0.7880(5) 0.9811(4) 0.5443(4) 0.0382(13) Uani 0.428(5) 1 d . . P A 2
H12D H 0.808237 1.011951 0.616807 0.057 Uiso 0.428(5) 1 calc R U P A 2
H12E H 0.760004 1.035493 0.489008 0.057 Uiso 0.428(5) 1 calc R U P A 2
H12F H 0.876845 0.945737 0.538714 0.057 Uiso 0.428(5) 1 calc R U P A 2
C13A C 0.6920(13) 0.9609(8) 0.3152(8) 0.0379(19) Uani 0.428(5) 1 d . . P A 2
H13D H 0.773634 0.995355 0.369353 0.057 Uiso 0.428(5) 1 calc R U P A 2
H13E H 0.606996 1.007697 0.292399 0.057 Uiso 0.428(5) 1 calc R U P A 2
H13F H 0.723577 0.941883 0.251971 0.057 Uiso 0.428(5) 1 calc R U P A 2
C14A C 0.4473(9) 0.7715(7) 0.2893(7) 0.0454(18) Uani 0.428(5) 1 d . . P A 2
H14D H 0.469034 0.709267 0.253676 0.068 Uiso 0.428(5) 1 calc R U P A 2
H14E H 0.396049 0.821795 0.233982 0.068 Uiso 0.428(5) 1 calc R U P A 2
H14F H 0.384088 0.753463 0.334519 0.068 Uiso 0.428(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8324(16) . ?
Al1 C14 1.939(9) . ?
Al1 C14A 1.969(9) . ?
Al1 C13 1.984(6) . ?
Al1 N2 2.021(10) . ?
Al1 C13A 2.026(12) . ?
Al1 N2A 2.043(14) . ?
N1 C1 1.424(2) . ?
N1 C9 1.453(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.369(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C8 1.504(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.552(4) . ?
C9 C10A 1.570(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
N2 C11 1.472(11) . ?
N2 C12 1.503(7) . ?
N2 C10 1.506(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.526(14) 3_676 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2A C10A 1.477(14) . ?
N2A C12A 1.486(9) . ?
N2A C11A 1.504(14) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C11A 1.524(18) 3_676 ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C14 118.2(3) . . ?
N1 Al1 C14A 118.5(3) . . ?
N1 Al1 C13 117.5(2) . . ?
C14 Al1 C13 114.7(3) . . ?
N1 Al1 N2 87.0(3) . . ?
C14 Al1 N2 118.7(3) . . ?
C13 Al1 N2 95.2(3) . . ?
N1 Al1 C13A 117.9(3) . . ?
C14A Al1 C13A 112.5(4) . . ?
N1 Al1 N2A 85.9(4) . . ?
C14A Al1 N2A 126.6(4) . . ?
C13A Al1 N2A 91.0(4) . . ?
C1 N1 C9 115.32(15) . . ?
C1 N1 Al1 129.12(12) . . ?
C9 N1 Al1 115.55(12) . . ?
C6 C1 C2 119.75(18) . . ?
C6 C1 N1 120.41(17) . . ?
C2 C1 N1 119.83(18) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 119.9(2) . . ?
C1 C2 C7 120.76(18) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C8 120.1(2) . . ?
C1 C6 C8 120.82(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 106.1(2) . . ?
N1 C9 C10A 106.5(2) . . ?
N1 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N1 C9 H9C 110.4 . . ?
C10A C9 H9C 110.4 . . ?
N1 C9 H9D 110.4 . . ?
C10A C9 H9D 110.4 . . ?
H9C C9 H9D 108.6 . . ?
C11 N2 C12 110.9(6) . . ?
C11 N2 C10 108.4(6) . . ?
C12 N2 C10 108.2(7) . . ?
C11 N2 Al1 117.9(6) . . ?
C12 N2 Al1 110.4(5) . . ?
C10 N2 Al1 100.0(5) . . ?
N2 C10 C9 107.7(5) . . ?
N2 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C11 112.0(8) . 3_676 ?
N2 C11 H11A 109.2 . . ?
C11 C11 H11A 109.2 3_676 . ?
N2 C11 H11B 109.2 . . ?
C11 C11 H11B 109.2 3_676 . ?
H11A C11 H11B 107.9 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10A N2A C12A 110.0(9) . . ?
C10A N2A C11A 109.3(8) . . ?
C12A N2A C11A 109.1(9) . . ?
C10A N2A Al1 102.0(7) . . ?
C12A N2A Al1 109.8(7) . . ?
C11A N2A Al1 116.4(8) . . ?
N2A C10A C9 105.6(6) . . ?
N2A C10A H10C 110.6 . . ?
C9 C10A H10C 110.6 . . ?
N2A C10A H10D 110.6 . . ?
C9 C10A H10D 110.6 . . ?
H10C C10A H10D 108.8 . . ?
N2A C11A C11A 112.7(9) . 3_676 ?
N2A C11A H11C 109.1 . . ?
C11A C11A H11C 109.1 3_676 . ?
N2A C11A H11D 109.1 . . ?
C11A C11A H11D 109.1 3_676 . ?
H11C C11A H11D 107.8 . . ?
N2A C12A H12D 109.5 . . ?
N2A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
N2A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Al1 C13A H13D 109.5 . . ?
Al1 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
Al1 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
Al1 C14A H14D 109.5 . . ?
Al1 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Al1 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041

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

data_FO7252_1mSnHMDS
_database_code_depnum_ccdc_archive 'CCDC 2026440'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C36 H72 N6 O Si4 Sn2'
_chemical_formula_sum            'C36 H72 N6 O Si4 Sn2'
_chemical_formula_weight         954.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0158 0.0077 '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 0.0275 0.0152 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0434 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2294 0.2764 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1033 4.6503 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.8445(2)
_cell_length_b                   17.9944(2)
_cell_length_c                   18.8137(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4686.93(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30878
_cell_measurement_theta_min      3.069
_cell_measurement_theta_max      60.042

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    7.295
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           CuK\b
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30878
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         60.042
_diffrn_reflns_theta_full        56.650
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9256
_reflns_number_gt                9096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.990

_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0214P)²+0.4139P] 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_abs_structure_details 
; 
 Flack x determined using 3920 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9256
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.76427(2) 0.23124(2) 0.77598(2) 0.01917(5) Uani 1 1 d . . . . .
Sn2 Sn 0.50685(2) 0.21315(2) 0.69082(2) 0.01946(5) Uani 1 1 d . . . . .
Si1 Si 0.98229(6) 0.30725(4) 0.71412(4) 0.02574(18) Uani 1 1 d . . . . .
Si2 Si 0.87085(7) 0.37808(5) 0.83165(5) 0.02855(19) Uani 1 1 d . . . . .
Si3 Si 0.41563(7) 0.35270(5) 0.79520(5) 0.0303(2) Uani 1 1 d . . . . .
Si4 Si 0.41102(7) 0.19359(5) 0.84458(4) 0.0303(2) Uani 1 1 d . . . . .
O1 O 0.69778(15) 0.26925(10) 0.64748(10) 0.0211(4) Uani 1 1 d . . . . .
N1 N 0.8562(2) 0.13547(13) 0.83945(14) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.80068(19) 0.15175(12) 0.69583(13) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.88701(19) 0.30477(12) 0.77294(13) 0.0229(5) Uani 1 1 d . . . . .
N4 N 0.5011(2) 0.30567(12) 0.61735(12) 0.0222(5) Uani 1 1 d . . . . .
N5 N 0.36738(19) 0.18886(13) 0.62117(13) 0.0226(5) Uani 1 1 d . . . . .
N6 N 0.42226(19) 0.25869(13) 0.77726(13) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.9183(2) 0.10711(16) 0.78209(17) 0.0282(7) Uani 1 1 d . . . . .
H1A H 0.951494 0.061598 0.798733 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.968368 0.144661 0.771064 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8625(2) 0.08936(16) 0.71490(17) 0.0279(7) Uani 1 1 d . . . . .
H2A H 0.908133 0.079005 0.675631 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.822472 0.044455 0.722522 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7565(2) 0.14663(14) 0.63079(15) 0.0212(6) Uani 1 1 d . . . . .
C4 C 0.7612(3) 0.08313(15) 0.58674(16) 0.0272(7) Uani 1 1 d . . . . .
H4 H 0.796780 0.041111 0.602512 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7156(3) 0.08021(17) 0.52135(17) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.719011 0.036075 0.493764 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6652(2) 0.14072(17) 0.49581(16) 0.0269(7) Uani 1 1 d . . . . .
H6 H 0.634140 0.138497 0.450832 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6604(2) 0.20495(17) 0.53666(15) 0.0248(6) Uani 1 1 d . . . . .
H7 H 0.626754 0.247204 0.519275 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7044(2) 0.20750(15) 0.60229(14) 0.0201(6) Uani 1 1 d . . . . .
C9 C 0.6719(2) 0.33813(15) 0.61639(15) 0.0222(6) Uani 1 1 d . . . . .
C10 C 0.7463(3) 0.38775(16) 0.60474(16) 0.0277(7) Uani 1 1 d . . . . .
H10 H 0.810031 0.375695 0.619450 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7281(3) 0.45527(16) 0.57155(17) 0.0323(8) Uani 1 1 d . . . . .
H11 H 0.778423 0.490437 0.564631 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6358(3) 0.46999(16) 0.54898(17) 0.0309(8) Uani 1 1 d . . . . .
H12 H 0.623115 0.514699 0.523811 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5609(3) 0.42090(16) 0.56219(16) 0.0268(7) Uani 1 1 d . . . . .
H13 H 0.497984 0.432792 0.545499 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5750(2) 0.35339(16) 0.59986(15) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.4117(3) 0.31507(18) 0.57740(17) 0.0294(7) Uani 1 1 d . . . . .
H15A H 0.423448 0.303455 0.526698 0.035 Uiso 1 1 calc R U . . .
H15B H 0.390323 0.367464 0.580636 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3336(2) 0.26514(17) 0.60562(17) 0.0284(7) Uani 1 1 d . . . . .
H16A H 0.306962 0.287182 0.649684 0.034 Uiso 1 1 calc R U . . .
H16B H 0.280595 0.262589 0.570345 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9168(3) 0.16446(19) 0.89857(18) 0.0349(8) Uani 1 1 d . . . . .
H17A H 0.873578 0.186081 0.935049 0.042 Uiso 1 1 calc R U . . .
H17B H 0.957572 0.205199 0.879872 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9822(3) 0.1076(2) 0.9345(2) 0.0505(11) Uani 1 1 d . . . . .
H18A H 1.017777 0.131532 0.973241 0.076 Uiso 1 1 calc R U . . .
H18B H 1.028006 0.087694 0.899615 0.076 Uiso 1 1 calc R U . . .
H18C H 0.942858 0.066985 0.953626 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7856(3) 0.07831(17) 0.86230(18) 0.0326(8) Uani 1 1 d . . . . .
H19A H 0.821106 0.032563 0.875345 0.039 Uiso 1 1 calc R U . . .
H19B H 0.743118 0.066130 0.821585 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7233(3) 0.1014(2) 0.9244(2) 0.0419(9) Uani 1 1 d . . . . .
H20A H 0.669850 0.066126 0.929726 0.063 Uiso 1 1 calc R U . . .
H20B H 0.697442 0.151251 0.915783 0.063 Uiso 1 1 calc R U . . .
H20C H 0.762283 0.101674 0.967844 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3977(3) 0.15116(18) 0.55479(16) 0.0303(7) Uani 1 1 d . . . . .
H21A H 0.451880 0.179345 0.533540 0.036 Uiso 1 1 calc R U . . .
H21B H 0.343280 0.152458 0.520659 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4289(3) 0.07126(19) 0.5648(2) 0.0394(9) Uani 1 1 d . . . . .
H22A H 0.455851 0.052284 0.520175 0.059 Uiso 1 1 calc R U . . .
H22B H 0.372996 0.041100 0.578517 0.059 Uiso 1 1 calc R U . . .
H22C H 0.478100 0.068652 0.602166 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2910(2) 0.14787(17) 0.66051(17) 0.0276(7) Uani 1 1 d . . . . .
H23A H 0.276877 0.175017 0.705082 0.033 Uiso 1 1 calc R U . . .
H23B H 0.316542 0.098387 0.673755 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1967(3) 0.1371(2) 0.6199(2) 0.0348(8) Uani 1 1 d . . . . .
H24A H 0.149236 0.112802 0.650817 0.052 Uiso 1 1 calc R U . . .
H24B H 0.208383 0.106021 0.578022 0.052 Uiso 1 1 calc R U . . .
H24C H 0.171750 0.185582 0.604822 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9650(2) 0.25104(17) 0.63115(16) 0.0280(7) Uani 1 1 d . . . . .
H25A H 1.014431 0.264681 0.596244 0.042 Uiso 1 1 calc R U . . .
H25B H 0.900782 0.260993 0.611374 0.042 Uiso 1 1 calc R U . . .
H25C H 0.970665 0.198059 0.642483 0.042 Uiso 1 1 calc R U . . .
C26 C 1.0080(3) 0.40448(17) 0.68169(19) 0.0408(9) Uani 1 1 d . . . . .
H26A H 1.067717 0.404516 0.653726 0.061 Uiso 1 1 calc R U . . .
H26B H 1.015316 0.437805 0.722536 0.061 Uiso 1 1 calc R U . . .
H26C H 0.954308 0.421622 0.651964 0.061 Uiso 1 1 calc R U . . .
C27 C 1.0982(3) 0.2754(2) 0.7559(2) 0.0400(8) Uani 1 1 d . . . . .
H27A H 1.151585 0.283093 0.722557 0.060 Uiso 1 1 calc R U . . .
H27B H 1.093356 0.222484 0.767712 0.060 Uiso 1 1 calc R U . . .
H27C H 1.110093 0.304012 0.799388 0.060 Uiso 1 1 calc R U . . .
C28 C 0.9872(3) 0.4112(2) 0.8724(2) 0.0499(10) Uani 1 1 d . . . . .
H28A H 0.973853 0.452620 0.904786 0.075 Uiso 1 1 calc R U . . .
H28B H 1.031029 0.427931 0.834731 0.075 Uiso 1 1 calc R U . . .
H28C H 1.017274 0.370433 0.898831 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7947(3) 0.3527(2) 0.91032(18) 0.0356(8) Uani 1 1 d . . . . .
H29A H 0.791055 0.395141 0.942897 0.053 Uiso 1 1 calc R U . . .
H29B H 0.823605 0.310212 0.934934 0.053 Uiso 1 1 calc R U . . .
H29C H 0.729533 0.339602 0.894274 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8077(3) 0.45809(19) 0.7888(2) 0.0489(10) Uani 1 1 d . . . . .
H30A H 0.787858 0.493778 0.825293 0.073 Uiso 1 1 calc R U . . .
H30B H 0.750548 0.440033 0.763331 0.073 Uiso 1 1 calc R U . . .
H30C H 0.851552 0.482427 0.755144 0.073 Uiso 1 1 calc R U . . .
C31 C 0.5386(3) 0.3929(2) 0.8051(3) 0.0628(13) Uani 1 1 d . . . . .
H31A H 0.533526 0.446624 0.813051 0.094 Uiso 1 1 calc R U . . .
H31B H 0.575978 0.383625 0.761778 0.094 Uiso 1 1 calc R U . . .
H31C H 0.571137 0.369781 0.845727 0.094 Uiso 1 1 calc R U . . .
C32 C 0.3544(3) 0.41230(19) 0.7278(2) 0.0441(9) Uani 1 1 d . . . . .
H32A H 0.348578 0.463052 0.746215 0.066 Uiso 1 1 calc R U . . .
H32B H 0.289923 0.392372 0.717888 0.066 Uiso 1 1 calc R U . . .
H32C H 0.392527 0.412797 0.683931 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3431(4) 0.3733(3) 0.8773(2) 0.0566(12) Uani 1 1 d . . . . .
H33A H 0.345600 0.426702 0.887328 0.085 Uiso 1 1 calc R U . . .
H33B H 0.369936 0.345718 0.917581 0.085 Uiso 1 1 calc R U . . .
H33C H 0.275839 0.358239 0.869649 0.085 Uiso 1 1 calc R U . . .
C34 C 0.4551(3) 0.09940(18) 0.8161(2) 0.0427(9) Uani 1 1 d . . . . .
H34A H 0.438535 0.062627 0.852514 0.064 Uiso 1 1 calc R U . . .
H34B H 0.525352 0.100795 0.809835 0.064 Uiso 1 1 calc R U . . .
H34C H 0.424394 0.085665 0.771017 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4852(3) 0.2159(2) 0.92537(17) 0.0445(9) Uani 1 1 d . . . . .
H35A H 0.487968 0.172328 0.956507 0.067 Uiso 1 1 calc R U . . .
H35B H 0.455676 0.257529 0.951014 0.067 Uiso 1 1 calc R U . . .
H35C H 0.550814 0.229619 0.910745 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2828(3) 0.1797(2) 0.8737(2) 0.0481(10) Uani 1 1 d . . . . .
H36A H 0.280832 0.143744 0.912806 0.072 Uiso 1 1 calc R U . . .
H36B H 0.244563 0.160792 0.833703 0.072 Uiso 1 1 calc R U . . .
H36C H 0.255851 0.227155 0.889718 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.139(2) . ?
Sn1 N3 2.154(2) . ?
Sn1 N1 2.453(2) . ?
Sn2 N6 2.165(2) . ?
Sn2 N4 2.165(2) . ?
Sn2 N5 2.374(3) . ?
Si1 N3 1.722(3) . ?
Si1 C25 1.875(3) . ?
Si1 C27 1.876(4) . ?
Si1 C26 1.887(3) . ?
Si2 N3 1.735(2) . ?
Si2 C30 1.868(4) . ?
Si2 C29 1.874(4) . ?
Si2 C28 1.881(4) . ?
Si3 N6 1.728(3) . ?
Si3 C31 1.860(4) . ?
Si3 C32 1.864(4) . ?
Si3 C33 1.879(4) . ?
Si4 N6 1.732(3) . ?
Si4 C36 1.875(4) . ?
Si4 C35 1.878(4) . ?
Si4 C34 1.880(4) . ?
O1 C8 1.402(3) . ?
O1 C9 1.417(3) . ?
N1 C1 1.471(4) . ?
N1 C19 1.483(4) . ?
N1 C17 1.487(4) . ?
N2 C3 1.371(4) . ?
N2 C2 1.456(4) . ?
N4 C14 1.375(4) . ?
N4 C15 1.458(4) . ?
N5 C16 1.480(4) . ?
N5 C21 1.482(4) . ?
N5 C23 1.486(4) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.413(4) . ?
C3 C8 1.417(4) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.380(4) . ?
C9 C14 1.405(5) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.420(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.509(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.513(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.525(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N3 101.89(9) . . ?
N2 Sn1 N1 75.58(9) . . ?
N3 Sn1 N1 92.02(9) . . ?
N6 Sn2 N4 99.71(9) . . ?
N6 Sn2 N5 92.54(9) . . ?
N4 Sn2 N5 76.08(9) . . ?
N3 Si1 C25 115.02(14) . . ?
N3 Si1 C27 112.18(15) . . ?
C25 Si1 C27 107.07(15) . . ?
N3 Si1 C26 112.10(14) . . ?
C25 Si1 C26 104.78(15) . . ?
C27 Si1 C26 104.92(19) . . ?
N3 Si2 C30 111.80(16) . . ?
N3 Si2 C29 112.98(14) . . ?
C30 Si2 C29 105.39(18) . . ?
N3 Si2 C28 112.96(16) . . ?
C30 Si2 C28 109.4(2) . . ?
C29 Si2 C28 103.73(18) . . ?
N6 Si3 C31 110.62(16) . . ?
N6 Si3 C32 117.04(15) . . ?
C31 Si3 C32 105.1(2) . . ?
N6 Si3 C33 112.47(18) . . ?
C31 Si3 C33 109.3(2) . . ?
C32 Si3 C33 101.66(19) . . ?
N6 Si4 C36 112.89(15) . . ?
N6 Si4 C35 113.44(16) . . ?
C36 Si4 C35 108.09(18) . . ?
N6 Si4 C34 111.84(14) . . ?
C36 Si4 C34 105.7(2) . . ?
C35 Si4 C34 104.26(18) . . ?
C8 O1 C9 117.4(2) . . ?
C1 N1 C19 110.9(2) . . ?
C1 N1 C17 109.9(3) . . ?
C19 N1 C17 113.5(3) . . ?
C1 N1 Sn1 100.94(17) . . ?
C19 N1 Sn1 106.63(19) . . ?
C17 N1 Sn1 114.22(18) . . ?
C3 N2 C2 115.5(2) . . ?
C3 N2 Sn1 124.70(19) . . ?
C2 N2 Sn1 118.71(19) . . ?
Si1 N3 Si2 119.22(14) . . ?
Si1 N3 Sn1 129.57(13) . . ?
Si2 N3 Sn1 110.39(13) . . ?
C14 N4 C15 115.8(2) . . ?
C14 N4 Sn2 127.3(2) . . ?
C15 N4 Sn2 116.69(19) . . ?
C16 N5 C21 110.3(2) . . ?
C16 N5 C23 109.5(2) . . ?
C21 N5 C23 113.2(2) . . ?
C16 N5 Sn2 101.29(17) . . ?
C21 N5 Sn2 108.6(2) . . ?
C23 N5 Sn2 113.26(18) . . ?
Si3 N6 Si4 120.97(14) . . ?
Si3 N6 Sn2 123.10(13) . . ?
Si4 N6 Sn2 109.99(12) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1AB 109.0 . . ?
C2 C1 H1AB 109.0 . . ?
H1A C1 H1AB 107.8 . . ?
N2 C2 C1 110.0(2) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2AB 109.7 . . ?
C1 C2 H2AB 109.7 . . ?
H2A C2 H2AB 108.2 . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 C8 120.9(2) . . ?
C4 C3 C8 115.2(3) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 O1 122.8(3) . . ?
C7 C8 C3 122.6(3) . . ?
O1 C8 C3 114.6(2) . . ?
C10 C9 C14 123.4(3) . . ?
C10 C9 O1 116.3(3) . . ?
C14 C9 O1 120.3(3) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N4 C14 C9 122.4(3) . . ?
N4 C14 C13 123.5(3) . . ?
C9 C14 C13 114.1(3) . . ?
N4 C15 C16 111.1(2) . . ?
N4 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N4 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N5 C16 C15 113.4(3) . . ?
N5 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N5 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N1 C17 C18 115.5(3) . . ?
N1 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
N1 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 114.2(3) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 114.3(3) . . ?
N5 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N5 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 115.0(3) . . ?
N5 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N5 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054

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

data_FO7255_1kAlH2
_database_code_depnum_ccdc_archive 'CCDC 2026439'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         '2(C20 H36 Al2 N4), C4 H8 O'
_chemical_formula_sum            'C22 H40 Al2 N4 O0.50'
_chemical_formula_weight         422.54

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/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                   12.0676(3)
_cell_length_b                   13.4021(3)
_cell_length_c                   15.1427(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.948(2)
_cell_angle_gamma                90
_cell_volume                     2435.86(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14061
_cell_measurement_theta_min      3.683
_cell_measurement_theta_max      74.223

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.197
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14061
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.683
_diffrn_reflns_theta_max         74.223
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4836
_reflns_number_gt                4327
_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 1.171.38.43 (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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0412P)²+1.4630P] 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         4836
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.49554(4) 0.44553(4) 0.70355(3) 0.02818(13) Uani 1 1 d . . . . .
Al2 Al 0.04551(4) 0.37280(4) 0.25694(4) 0.03153(14) Uani 1 1 d . . . . .
N1 N 0.62529(11) 0.35316(10) 0.69821(8) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.44793(11) 0.41211(11) 0.58744(9) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.17036(12) 0.34758(11) 0.33489(9) 0.0301(3) Uani 1 1 d . . . . .
N4 N 0.10519(12) 0.27654(11) 0.17135(10) 0.0327(3) Uani 1 1 d . . . . .
C1 C 0.73253(14) 0.38735(14) 0.74699(11) 0.0310(4) Uani 1 1 d . . . . .
H1A H 0.748197 0.456528 0.729016 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.793963 0.344280 0.730853 0.037 Uiso 1 1 calc R U . . .
C2 C 0.72805(15) 0.38369(14) 0.84629(12) 0.0351(4) Uani 1 1 d . . . . .
H2A H 0.669574 0.429768 0.862954 0.042 Uiso 1 1 calc R U . . .
H2AB H 0.800357 0.405990 0.876757 0.042 Uiso 1 1 calc R U . . .
C3 C 0.70305(16) 0.27853(15) 0.87626(12) 0.0378(4) Uani 1 1 d . . . . .
H3A H 0.765032 0.233402 0.865105 0.045 Uiso 1 1 calc R U . . .
H3AB H 0.695688 0.278291 0.940772 0.045 Uiso 1 1 calc R U . . .
C4 C 0.59585(16) 0.24223(14) 0.82572(11) 0.0347(4) Uani 1 1 d . . . . .
H4A H 0.532884 0.282870 0.842633 0.042 Uiso 1 1 calc R U . . .
H4AB H 0.582523 0.172067 0.842136 0.042 Uiso 1 1 calc R U . . .
C5 C 0.60037(15) 0.24915(13) 0.72587(11) 0.0313(4) Uani 1 1 d . . . . .
H5A H 0.658613 0.203477 0.708130 0.038 Uiso 1 1 calc R U . . .
H5AB H 0.527973 0.227716 0.694959 0.038 Uiso 1 1 calc R U . . .
C6 C 0.63822(14) 0.35643(14) 0.60103(10) 0.0293(4) Uani 1 1 d . . . . .
H6A H 0.686536 0.300708 0.585652 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.674654 0.419771 0.586792 0.035 Uiso 1 1 calc R U . . .
C7 C 0.52588(14) 0.34847(14) 0.54634(11) 0.0302(4) Uani 1 1 d . . . . .
H7A H 0.532025 0.370412 0.484614 0.036 Uiso 1 1 calc R U . . .
H7AB H 0.499599 0.278461 0.544954 0.036 Uiso 1 1 calc R U . . .
C8 C 0.34445(13) 0.42745(12) 0.54149(10) 0.0260(3) Uani 1 1 d . . . . .
C9 C 0.27003(14) 0.49532(12) 0.57484(11) 0.0273(3) Uani 1 1 d . . . . .
H9 H 0.289731 0.527705 0.630050 0.033 Uiso 1 1 calc R U . . .
C10 C 0.16826(14) 0.51484(13) 0.52724(11) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.119529 0.561828 0.549946 0.036 Uiso 1 1 calc R U . . .
C11 C 0.13539(13) 0.46767(13) 0.44722(11) 0.0287(3) Uani 1 1 d . . . . .
H11 H 0.065427 0.483054 0.415462 0.034 Uiso 1 1 calc R U . . .
C12 C 0.20623(13) 0.39680(12) 0.41321(11) 0.0263(3) Uani 1 1 d . . . . .
C13 C 0.31011(14) 0.37874(12) 0.46095(11) 0.0270(3) Uani 1 1 d . . . . .
H13 H 0.359032 0.331988 0.438150 0.032 Uiso 1 1 calc R U . . .
C14 C 0.23983(15) 0.26694(14) 0.30659(12) 0.0354(4) Uani 1 1 d . . . . .
H14A H 0.264903 0.223401 0.357593 0.042 Uiso 1 1 calc R U . . .
H14B H 0.306384 0.294552 0.282177 0.042 Uiso 1 1 calc R U . . .
C15 C 0.16958(17) 0.20768(14) 0.23567(13) 0.0391(4) Uani 1 1 d . . . . .
H15A H 0.218575 0.164624 0.203464 0.047 Uiso 1 1 calc R U . . .
H15B H 0.117301 0.164134 0.264093 0.047 Uiso 1 1 calc R U . . .
C16 C 0.01947(17) 0.21627(15) 0.11640(15) 0.0457(5) Uani 1 1 d . . . . .
H16A H -0.032403 0.186153 0.155393 0.055 Uiso 1 1 calc R U . . .
H16B H 0.056599 0.161435 0.087009 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0455(2) 0.27999(19) 0.04673(17) 0.0589(7) Uani 1 1 d . . . . .
H17A H -0.084903 0.333399 0.076134 0.071 Uiso 1 1 calc R U . . .
H17B H -0.102138 0.238412 0.011922 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0310(2) 0.3263(2) -0.01505(15) 0.0618(7) Uani 1 1 d . . . . .
H18A H -0.012365 0.370281 -0.058387 0.074 Uiso 1 1 calc R U . . .
H18B H 0.065948 0.273329 -0.048307 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1209(2) 0.38681(18) 0.03946(14) 0.0512(5) Uani 1 1 d . . . . .
H19A H 0.174672 0.412605 -0.000101 0.061 Uiso 1 1 calc R U . . .
H19B H 0.086165 0.444658 0.066518 0.061 Uiso 1 1 calc R U . . .
C20 C 0.18219(16) 0.32370(16) 0.11207(13) 0.0403(4) Uani 1 1 d . . . . .
H20A H 0.224232 0.270695 0.084498 0.048 Uiso 1 1 calc R U . . .
H20B H 0.236585 0.366095 0.148301 0.048 Uiso 1 1 calc R U . . .
O1T O 0.4378(3) -0.1064(3) 0.4798(3) 0.0671(10) Uani 0.5 1 d . . P A -1
C1T C 0.3691(5) -0.0265(4) 0.4480(3) 0.0586(12) Uani 0.5 1 d . . P A -1
H1TA H 0.293100 -0.033751 0.466405 0.070 Uiso 0.5 1 calc R U P A -1
H1TB H 0.364095 -0.022248 0.382466 0.070 Uiso 0.5 1 calc R U P A -1
C2T C 0.428(2) 0.0651(16) 0.4911(9) 0.061(3) Uani 0.5 1 d . . P A -1
H2TA H 0.433408 0.117896 0.446088 0.073 Uiso 0.5 1 calc R U P A -1
H2TB H 0.384371 0.091879 0.537960 0.073 Uiso 0.5 1 calc R U P A -1
C3T C 0.5365(5) 0.0362(4) 0.5289(4) 0.0584(12) Uani 0.5 1 d . . P A -1
H3TA H 0.540991 0.035831 0.594593 0.070 Uiso 0.5 1 calc R U P A -1
H3TB H 0.593772 0.082210 0.510184 0.070 Uiso 0.5 1 calc R U P A -1
C4T C 0.553(2) -0.0704(17) 0.4927(13) 0.094(6) Uani 0.5 1 d . . P A -1
H4TA H 0.586887 -0.068839 0.436058 0.112 Uiso 0.5 1 calc R U P A -1
H4TB H 0.599033 -0.111966 0.536189 0.112 Uiso 0.5 1 calc R U P A -1
H1 H 0.5530(19) 0.5477(18) 0.7257(16) 0.053(7) Uiso 1 1 d . . . . .
H2 H 0.4162(18) 0.4127(17) 0.7713(15) 0.045(6) Uiso 1 1 d . . . . .
H3 H 0.0316(18) 0.4772(17) 0.2162(15) 0.047(6) Uiso 1 1 d . . . . .
H4 H -0.0677(18) 0.3312(17) 0.2726(15) 0.047(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.8473(14) . ?
Al1 N1 2.0042(14) . ?
Al1 H1 1.56(2) . ?
Al1 H2 1.54(2) . ?
Al2 N3 1.8464(15) . ?
Al2 N4 2.0140(15) . ?
Al2 H3 1.53(2) . ?
Al2 H4 1.52(2) . ?
N1 C1 1.494(2) . ?
N1 C5 1.495(2) . ?
N1 C6 1.496(2) . ?
N2 C8 1.381(2) . ?
N2 C7 1.456(2) . ?
N3 C12 1.387(2) . ?
N3 C14 1.459(2) . ?
N4 C16 1.496(2) . ?
N4 C20 1.497(3) . ?
N4 C15 1.499(2) . ?
C1 C2 1.511(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.514(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.521(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.517(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C13 1.407(2) . ?
C8 C9 1.408(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O1T C1T 1.408(6) . ?
O1T C4T 1.46(3) . ?
C1T C2T 1.53(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.43(2) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.55(2) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 88.80(6) . . ?
N2 Al1 H1 120.4(9) . . ?
N1 Al1 H1 102.7(9) . . ?
N2 Al1 H2 114.3(8) . . ?
N1 Al1 H2 113.1(8) . . ?
H1 Al1 H2 113.7(12) . . ?
N3 Al2 N4 88.37(6) . . ?
N3 Al2 H3 118.2(8) . . ?
N4 Al2 H3 110.9(8) . . ?
N3 Al2 H4 121.4(8) . . ?
N4 Al2 H4 104.7(9) . . ?
H3 Al2 H4 109.7(12) . . ?
C1 N1 C5 109.66(13) . . ?
C1 N1 C6 107.70(12) . . ?
C5 N1 C6 110.32(13) . . ?
C1 N1 Al1 115.52(10) . . ?
C5 N1 Al1 112.57(10) . . ?
C6 N1 Al1 100.55(9) . . ?
C8 N2 C7 117.54(13) . . ?
C8 N2 Al1 128.28(11) . . ?
C7 N2 Al1 113.44(10) . . ?
C12 N3 C14 117.75(14) . . ?
C12 N3 Al2 128.43(12) . . ?
C14 N3 Al2 113.79(11) . . ?
C16 N4 C20 109.32(15) . . ?
C16 N4 C15 108.12(15) . . ?
C20 N4 C15 109.71(14) . . ?
C16 N4 Al2 115.55(12) . . ?
C20 N4 Al2 113.64(12) . . ?
C15 N4 Al2 99.91(11) . . ?
N1 C1 C2 111.32(14) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1AB 109.4 . . ?
C2 C1 H1AB 109.4 . . ?
H1A C1 H1AB 108.0 . . ?
C1 C2 C3 110.85(15) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
C3 C2 H2AB 109.5 . . ?
H2A C2 H2AB 108.1 . . ?
C4 C3 C2 109.43(14) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3AB 109.8 . . ?
C2 C3 H3AB 109.8 . . ?
H3A C3 H3AB 108.2 . . ?
C3 C4 C5 111.48(15) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4AB 109.3 . . ?
C5 C4 H4AB 109.3 . . ?
H4A C4 H4AB 108.0 . . ?
N1 C5 C4 111.37(14) . . ?
N1 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N1 C5 H5AB 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
N1 C6 C7 110.88(13) . . ?
N1 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N1 C6 H6AB 109.5 . . ?
C7 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
N2 C7 C6 107.80(13) . . ?
N2 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
N2 C7 H7AB 110.1 . . ?
C6 C7 H7AB 110.1 . . ?
H7A C7 H7AB 108.5 . . ?
N2 C8 C13 122.51(15) . . ?
N2 C8 C9 119.51(15) . . ?
C13 C8 C9 117.97(15) . . ?
C10 C9 C8 120.01(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.80(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 119.76(15) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N3 C12 C13 122.84(15) . . ?
N3 C12 C11 119.03(15) . . ?
C13 C12 C11 118.13(15) . . ?
C12 C13 C8 122.28(15) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
N3 C14 C15 107.39(14) . . ?
N3 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
N3 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N4 C15 C14 110.53(15) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 111.23(17) . . ?
N4 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.92(19) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 109.18(18) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 111.2(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C19 112.54(17) . . ?
N4 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N4 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C1T O1T C4T 108.2(10) . . ?
O1T C1T C2T 103.6(9) . . ?
O1T C1T H1TA 111.0 . . ?
C2T C1T H1TA 111.0 . . ?
O1T C1T H1TB 111.0 . . ?
C2T C1T H1TB 111.0 . . ?
H1TA C1T H1TB 109.0 . . ?
C3T C2T C1T 108.5(15) . . ?
C3T C2T H2TA 110.0 . . ?
C1T C2T H2TA 110.0 . . ?
C3T C2T H2TB 110.0 . . ?
C1T C2T H2TB 110.0 . . ?
H2TA C2T H2TB 108.4 . . ?
C2T C3T C4T 104.6(14) . . ?
C2T C3T H3TA 110.8 . . ?
C4T C3T H3TA 110.8 . . ?
C2T C3T H3TB 110.8 . . ?
C4T C3T H3TB 110.8 . . ?
H3TA C3T H3TB 108.9 . . ?
O1T C4T C3T 101.4(16) . . ?
O1T C4T H4TA 111.5 . . ?
C3T C4T H4TA 111.5 . . ?
O1T C4T H4TB 111.5 . . ?
C3T C4T H4TB 111.5 . . ?
H4TA C4T H4TB 109.3 . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_FO7254_2dAlMe2
_database_code_depnum_ccdc_archive 'CCDC 2026437'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C29 H50 Al2 N4'
_chemical_formula_sum            'C29 H50 Al2 N4'
_chemical_formula_weight         508.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   31.9265(7)
_cell_length_b                   7.4319(2)
_cell_length_c                   13.1546(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.015(2)
_cell_angle_gamma                90
_cell_volume                     3090.76(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11163
_cell_measurement_theta_min      2.795
_cell_measurement_theta_max      74.103

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.006
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11163
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.795
_diffrn_reflns_theta_max         74.103
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5946
_reflns_number_gt                4823
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0740P)²+0.5119P] 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         5946
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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 0.83136(2) 0.85568(7) 0.71754(4) 0.02680(13) Uani 1 1 d . . . . .
Al2 Al 0.66748(2) 0.37908(8) 0.79014(4) 0.03669(15) Uani 1 1 d . . . . .
N1 N 0.88864(4) 0.85204(18) 0.71437(10) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.83276(4) 0.5821(2) 0.70587(10) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.67558(5) 0.5050(2) 0.65660(12) 0.0359(3) Uani 1 1 d . . . . .
N4 N 0.61098(4) 0.3707(2) 0.74106(12) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.91849(4) 0.9943(2) 0.73391(12) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.92778(5) 1.1039(2) 0.65303(13) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.95713(5) 1.2430(2) 0.67325(14) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.963568 1.316347 0.618353 0.039 Uiso 1 1 calc R U . . .
C4 C 0.97703(5) 1.2759(2) 0.77181(14) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.996497 1.372652 0.784777 0.040 Uiso 1 1 calc R U . . .
C5 C 0.96827(5) 1.1665(3) 0.85125(13) 0.0328(4) Uani 1 1 d . . . . .
H5 H 0.981987 1.188462 0.918935 0.039 Uiso 1 1 calc R U . . .
C6 C 0.93953(5) 1.0238(2) 0.83357(12) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.90678(6) 1.0727(3) 0.54491(14) 0.0402(4) Uani 1 1 d . . . . .
H7A H 0.922030 1.139038 0.497133 0.060 Uiso 1 1 calc R U . . .
H7B H 0.877437 1.114803 0.537959 0.060 Uiso 1 1 calc R U . . .
H7C H 0.907202 0.943867 0.529151 0.060 Uiso 1 1 calc R U . . .
C8 C 0.93198(6) 0.9030(3) 0.92070(14) 0.0415(4) Uani 1 1 d . . . . .
H8A H 0.943547 0.959248 0.986003 0.062 Uiso 1 1 calc R U . . .
H8B H 0.945954 0.787077 0.913981 0.062 Uiso 1 1 calc R U . . .
H8C H 0.901519 0.883938 0.918983 0.062 Uiso 1 1 calc R U . . .
C9 C 0.90624(5) 0.6770(2) 0.69495(14) 0.0341(4) Uani 1 1 d . . . . .
H9A H 0.920451 0.624175 0.759805 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.927278 0.688996 0.646742 0.041 Uiso 1 1 calc R U . . .
C10 C 0.86974(5) 0.5571(3) 0.64861(15) 0.0355(4) Uani 1 1 d . . . . .
H10A H 0.861445 0.588373 0.575421 0.043 Uiso 1 1 calc R U . . .
H10B H 0.878792 0.429578 0.652553 0.043 Uiso 1 1 calc R U . . .
C11 C 0.84220(7) 0.4955(3) 0.80787(16) 0.0458(5) Uani 1 1 d . . . . .
H11A H 0.847589 0.367056 0.799079 0.069 Uiso 1 1 calc R U . . .
H11B H 0.818014 0.510459 0.845500 0.069 Uiso 1 1 calc R U . . .
H11C H 0.867262 0.551852 0.846534 0.069 Uiso 1 1 calc R U . . .
C12 C 0.79479(5) 0.4970(3) 0.64550(14) 0.0362(4) Uani 1 1 d . . . . .
H12A H 0.799441 0.365592 0.641944 0.043 Uiso 1 1 calc R U . . .
H12B H 0.791285 0.544624 0.574530 0.043 Uiso 1 1 calc R U . . .
C13 C 0.75453(6) 0.5316(3) 0.69174(15) 0.0429(4) Uani 1 1 d . . . . .
H13A H 0.752452 0.661033 0.708010 0.051 Uiso 1 1 calc R U . . .
H13B H 0.755239 0.462565 0.756334 0.051 Uiso 1 1 calc R U . . .
C14 C 0.71605(6) 0.4748(3) 0.61594(15) 0.0419(4) Uani 1 1 d . . . . .
H14A H 0.715767 0.543676 0.551423 0.050 Uiso 1 1 calc R U . . .
H14B H 0.718573 0.345601 0.599570 0.050 Uiso 1 1 calc R U . . .
C15 C 0.66801(7) 0.7018(3) 0.6672(2) 0.0536(5) Uani 1 1 d . . . . .
H15A H 0.668094 0.760603 0.600509 0.080 Uiso 1 1 calc R U . . .
H15B H 0.690418 0.753364 0.717173 0.080 Uiso 1 1 calc R U . . .
H15C H 0.640546 0.720623 0.690719 0.080 Uiso 1 1 calc R U . . .
C16 C 0.63976(6) 0.4271(3) 0.58418(15) 0.0463(5) Uani 1 1 d . . . . .
H16A H 0.646683 0.302302 0.566058 0.056 Uiso 1 1 calc R U . . .
H16B H 0.635222 0.499092 0.520287 0.056 Uiso 1 1 calc R U . . .
C17 C 0.59976(6) 0.4278(3) 0.63501(15) 0.0431(5) Uani 1 1 d . . . . .
H17A H 0.587428 0.550237 0.632531 0.052 Uiso 1 1 calc R U . . .
H17B H 0.578563 0.344657 0.598505 0.052 Uiso 1 1 calc R U . . .
C18 C 0.57773(5) 0.2987(3) 0.78951(15) 0.0374(4) Uani 1 1 d . . . . .
C19 C 0.56047(6) 0.3972(3) 0.86449(16) 0.0446(5) Uani 1 1 d . . . . .
C20 C 0.52856(7) 0.3198(4) 0.91262(18) 0.0544(6) Uani 1 1 d . . . . .
H20 H 0.517204 0.385712 0.964295 0.065 Uiso 1 1 calc R U . . .
C21 C 0.51319(6) 0.1509(4) 0.88720(19) 0.0581(6) Uani 1 1 d . . . . .
H21 H 0.491324 0.101176 0.920612 0.070 Uiso 1 1 calc R U . . .
C22 C 0.52953(6) 0.0549(4) 0.8137(2) 0.0573(6) Uani 1 1 d . . . . .
H22 H 0.518675 -0.061547 0.795696 0.069 Uiso 1 1 calc R U . . .
C23 C 0.56201(6) 0.1249(3) 0.76407(18) 0.0468(5) Uani 1 1 d . . . . .
C24 C 0.57482(9) 0.5862(4) 0.8915(2) 0.0623(6) Uani 1 1 d . . . . .
H24A H 0.552509 0.650367 0.920802 0.093 Uiso 1 1 calc R U . . .
H24B H 0.580772 0.648572 0.829445 0.093 Uiso 1 1 calc R U . . .
H24C H 0.600522 0.582672 0.941774 0.093 Uiso 1 1 calc R U . . .
C25 C 0.58057(7) 0.0132(4) 0.6865(2) 0.0642(7) Uani 1 1 d . . . . .
H25A H 0.570418 -0.110965 0.689158 0.096 Uiso 1 1 calc R U . . .
H25B H 0.611498 0.014843 0.702066 0.096 Uiso 1 1 calc R U . . .
H25C H 0.571934 0.062576 0.617741 0.096 Uiso 1 1 calc R U . . .
C26 C 0.81239(6) 0.9249(3) 0.84870(15) 0.0448(5) Uani 1 1 d . . . . .
H26A H 0.781554 0.913854 0.842575 0.067 Uiso 1 1 calc R U . . .
H26B H 0.820641 1.049685 0.865119 0.067 Uiso 1 1 calc R U . . .
H26C H 0.825567 0.845462 0.903497 0.067 Uiso 1 1 calc R U . . .
C27 C 0.79495(6) 0.9472(3) 0.59462(15) 0.0404(4) Uani 1 1 d . . . . .
H27A H 0.765323 0.944463 0.606474 0.061 Uiso 1 1 calc R U . . .
H27B H 0.798426 0.871379 0.535423 0.061 Uiso 1 1 calc R U . . .
H27C H 0.803033 1.071168 0.580994 0.061 Uiso 1 1 calc R U . . .
C28 C 0.68709(8) 0.5385(5) 0.90657(19) 0.0705(8) Uani 1 1 d . . . . .
H28A H 0.677482 0.491287 0.968938 0.106 Uiso 1 1 calc R U . . .
H28B H 0.675504 0.659416 0.892407 0.106 Uiso 1 1 calc R U . . .
H28C H 0.718063 0.544061 0.916345 0.106 Uiso 1 1 calc R U . . .
C29 C 0.69811(7) 0.1495(3) 0.7956(3) 0.0684(8) Uani 1 1 d . . . . .
H29A H 0.684657 0.063299 0.837207 0.103 Uiso 1 1 calc R U . . .
H29B H 0.727537 0.168525 0.826305 0.103 Uiso 1 1 calc R U . . .
H29C H 0.697426 0.101937 0.725848 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8353(13) . ?
Al1 C26 1.9747(19) . ?
Al1 C27 1.9760(18) . ?
Al1 N2 2.0401(16) . ?
Al2 N4 1.8301(15) . ?
Al2 C29 1.963(3) . ?
Al2 C28 1.968(3) . ?
Al2 N3 2.0385(17) . ?
N1 C1 1.423(2) . ?
N1 C9 1.454(2) . ?
N2 C11 1.480(2) . ?
N2 C12 1.494(2) . ?
N2 C10 1.498(2) . ?
N3 C14 1.483(2) . ?
N3 C15 1.492(3) . ?
N3 C16 1.499(2) . ?
N4 C18 1.417(2) . ?
N4 C17 1.454(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.503(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.502(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.401(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.504(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.500(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C26 116.85(7) . . ?
N1 Al1 C27 117.44(7) . . ?
C26 Al1 C27 114.09(9) . . ?
N1 Al1 N2 87.21(6) . . ?
C26 Al1 N2 109.75(9) . . ?
C27 Al1 N2 107.34(8) . . ?
N4 Al2 C29 116.41(9) . . ?
N4 Al2 C28 119.07(10) . . ?
C29 Al2 C28 113.08(13) . . ?
N4 Al2 N3 87.07(7) . . ?
C29 Al2 N3 107.94(11) . . ?
C28 Al2 N3 109.23(11) . . ?
C1 N1 C9 115.54(12) . . ?
C1 N1 Al1 129.02(11) . . ?
C9 N1 Al1 115.34(10) . . ?
C11 N2 C12 110.22(14) . . ?
C11 N2 C10 109.06(14) . . ?
C12 N2 C10 108.56(13) . . ?
C11 N2 Al1 111.63(12) . . ?
C12 N2 Al1 115.93(11) . . ?
C10 N2 Al1 100.86(10) . . ?
C14 N3 C15 110.04(16) . . ?
C14 N3 C16 109.77(15) . . ?
C15 N3 C16 108.59(17) . . ?
C14 N3 Al2 117.58(12) . . ?
C15 N3 Al2 109.16(13) . . ?
C16 N3 Al2 101.11(12) . . ?
C18 N4 C17 116.22(14) . . ?
C18 N4 Al2 128.13(12) . . ?
C17 N4 Al2 115.30(11) . . ?
C2 C1 C6 119.52(15) . . ?
C2 C1 N1 120.07(14) . . ?
C6 C1 N1 120.40(15) . . ?
C3 C2 C1 119.49(15) . . ?
C3 C2 C7 119.57(16) . . ?
C1 C2 C7 120.94(15) . . ?
C4 C3 C2 121.20(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.27(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.11(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.36(16) . . ?
C5 C6 C8 119.80(15) . . ?
C1 C6 C8 120.83(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.50(13) . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9AB 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C9 109.79(14) . . ?
N2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.63(15) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 109.88(16) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C13 112.59(16) . . ?
N3 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 109.39(16) . . ?
N3 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 C16 108.11(15) . . ?
N4 C17 H17A 110.1 . . ?
C16 C17 H17A 110.1 . . ?
N4 C17 H17B 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C23 118.95(18) . . ?
C19 C18 N4 120.79(18) . . ?
C23 C18 N4 120.25(18) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 C24 119.7(2) . . ?
C18 C19 C24 121.14(19) . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 C25 120.0(2) . . ?
C18 C23 C25 120.51(19) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Al2 C28 H28A 109.5 . . ?
Al2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al2 C29 H29A 109.5 . . ?
Al2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_FO7248_1nZn
_database_code_depnum_ccdc_archive 'CCDC 2026443'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C26 H40 N4 Zn'
_chemical_formula_sum            'C26 H40 N4 Zn'
_chemical_formula_weight         473.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0158 0.0077 '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 0.0275 0.0152 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.2476 0.5780 '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                   17.1511(1)
_cell_length_b                   21.9866(2)
_cell_length_c                   12.9305(1)
_cell_angle_alpha                90
_cell_angle_beta                 91.116(1)
_cell_angle_gamma                90
_cell_volume                     4875.09(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    32011
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      59.498

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           CuK\b
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32011
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         59.948
_diffrn_reflns_theta_full        56.650
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9646
_reflns_number_gt                8895
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0351P)²+2.4911P] 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         9646
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn1A Zn 0.28265(2) 0.39649(2) 0.21837(2) 0.01821(6) Uani 1 1 d . . . . .
N1A N 0.31074(7) 0.34866(6) 0.07770(10) 0.0207(3) Uani 1 1 d . . . . .
N2A N 0.36730(7) 0.34888(6) 0.27775(10) 0.0214(3) Uani 1 1 d . . . . .
N3A N 0.24164(7) 0.47734(6) 0.19225(10) 0.0203(3) Uani 1 1 d . . . . .
N4A N 0.16700(7) 0.37647(6) 0.26840(10) 0.0190(3) Uani 1 1 d . . . . .
C1A C 0.32934(9) 0.28866(7) 0.12400(13) 0.0252(3) Uani 1 1 d . . . . .
H1AA H 0.354425 0.262763 0.071576 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.280336 0.268519 0.144332 0.030 Uiso 1 1 calc R U . . .
C2A C 0.38350(9) 0.29414(7) 0.21869(13) 0.0256(3) Uani 1 1 d . . . . .
H2AA H 0.376901 0.258049 0.263454 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.438300 0.295027 0.196067 0.031 Uiso 1 1 calc R U . . .
C3A C 0.41474(8) 0.35838(7) 0.36380(12) 0.0207(3) Uani 1 1 d . . . . .
C4A C 0.46533(9) 0.31269(7) 0.40281(13) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.467491 0.274732 0.367893 0.029 Uiso 1 1 calc R U . . .
C5A C 0.51188(9) 0.32152(8) 0.49042(14) 0.0283(4) Uani 1 1 d . . . . .
H5A H 0.544585 0.289542 0.514925 0.034 Uiso 1 1 calc R U . . .
C6A C 0.51111(9) 0.37639(8) 0.54233(13) 0.0292(4) Uani 1 1 d . . . . .
H6A H 0.542271 0.382423 0.603008 0.035 Uiso 1 1 calc R U . . .
C7A C 0.46351(9) 0.42263(8) 0.50344(13) 0.0249(3) Uani 1 1 d . . . . .
H7A H 0.463201 0.460590 0.538509 0.030 Uiso 1 1 calc R U . . .
C8A C 0.41642(8) 0.41571(7) 0.41560(12) 0.0208(3) Uani 1 1 d . . . . .
C9A C 0.37197(8) 0.47044(7) 0.37395(12) 0.0208(3) Uani 1 1 d . . . . .
H9AA H 0.376140 0.504093 0.424629 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.316129 0.459739 0.365616 0.025 Uiso 1 1 calc R U . . .
C10A C 0.40323(8) 0.49231(7) 0.26854(12) 0.0209(3) Uani 1 1 d . . . . .
H10A H 0.457122 0.507361 0.279870 0.025 Uiso 1 1 calc R U . . .
H10B H 0.406065 0.456679 0.221955 0.025 Uiso 1 1 calc R U . . .
C11A C 0.35680(9) 0.54158(7) 0.21345(12) 0.0210(3) Uani 1 1 d . . . . .
C12A C 0.39311(10) 0.59656(7) 0.19326(13) 0.0248(3) Uani 1 1 d . . . . .
H12A H 0.446027 0.601611 0.214597 0.030 Uiso 1 1 calc R U . . .
C13A C 0.35555(10) 0.64470(8) 0.14318(13) 0.0286(4) Uani 1 1 d . . . . .
H13A H 0.382372 0.681478 0.128954 0.034 Uiso 1 1 calc R U . . .
C14A C 0.27780(10) 0.63728(7) 0.11471(13) 0.0286(4) Uani 1 1 d . . . . .
H14A H 0.250410 0.669848 0.082193 0.034 Uiso 1 1 calc R U . . .
C15A C 0.23953(10) 0.58297(7) 0.13308(13) 0.0250(3) Uani 1 1 d . . . . .
H15A H 0.185974 0.579472 0.113875 0.030 Uiso 1 1 calc R U . . .
C16A C 0.27771(9) 0.53247(7) 0.17959(12) 0.0205(3) Uani 1 1 d . . . . .
C17A C 0.15708(8) 0.47680(7) 0.17805(13) 0.0219(3) Uani 1 1 d . . . . .
H17A H 0.143164 0.493159 0.108791 0.026 Uiso 1 1 calc R U . . .
H17B H 0.133203 0.503387 0.230497 0.026 Uiso 1 1 calc R U . . .
C18A C 0.12464(8) 0.41234(7) 0.18818(12) 0.0205(3) Uani 1 1 d . . . . .
H18A H 0.068822 0.414622 0.205901 0.025 Uiso 1 1 calc R U . . .
H18B H 0.128379 0.391290 0.120783 0.025 Uiso 1 1 calc R U . . .
C19A C 0.38153(9) 0.38007(7) 0.03921(13) 0.0253(3) Uani 1 1 d . . . . .
H19A H 0.420116 0.382663 0.096988 0.030 Uiso 1 1 calc R U . . .
H19B H 0.366823 0.422189 0.020089 0.030 Uiso 1 1 calc R U . . .
C20A C 0.42120(11) 0.35112(9) -0.05278(16) 0.0401(5) Uani 1 1 d . . . . .
H20A H 0.467451 0.374896 -0.070236 0.060 Uiso 1 1 calc R U . . .
H20B H 0.384883 0.350373 -0.112233 0.060 Uiso 1 1 calc R U . . .
H20C H 0.436809 0.309463 -0.035150 0.060 Uiso 1 1 calc R U . . .
C21A C 0.25090(9) 0.34047(7) -0.00577(13) 0.0253(3) Uani 1 1 d . . . . .
H21A H 0.204047 0.321508 0.024014 0.030 Uiso 1 1 calc R U . . .
H21B H 0.271469 0.312148 -0.058146 0.030 Uiso 1 1 calc R U . . .
C22A C 0.22722(11) 0.39925(8) -0.05882(14) 0.0303(4) Uani 1 1 d . . . . .
H22A H 0.179501 0.392579 -0.100195 0.045 Uiso 1 1 calc R U . . .
H22B H 0.269089 0.412649 -0.104012 0.045 Uiso 1 1 calc R U . . .
H22C H 0.217735 0.430536 -0.006573 0.045 Uiso 1 1 calc R U . . .
C23A C 0.13831(9) 0.31285(7) 0.26433(13) 0.0237(3) Uani 1 1 d . . . . .
H23A H 0.146793 0.296204 0.194309 0.028 Uiso 1 1 calc R U . . .
H23B H 0.081497 0.312600 0.276500 0.028 Uiso 1 1 calc R U . . .
C24A C 0.17855(10) 0.27222(7) 0.34344(14) 0.0289(4) Uani 1 1 d . . . . .
H24A H 0.165882 0.229622 0.328407 0.043 Uiso 1 1 calc R U . . .
H24B H 0.160722 0.282657 0.412763 0.043 Uiso 1 1 calc R U . . .
H24C H 0.235105 0.278074 0.340345 0.043 Uiso 1 1 calc R U . . .
C25A C 0.15946(9) 0.40355(7) 0.37323(12) 0.0209(3) Uani 1 1 d . . . . .
H25A H 0.177970 0.446166 0.370580 0.025 Uiso 1 1 calc R U . . .
H25B H 0.194649 0.381244 0.421525 0.025 Uiso 1 1 calc R U . . .
C26A C 0.07788(9) 0.40335(8) 0.41773(13) 0.0268(3) Uani 1 1 d . . . . .
H26A H 0.079688 0.420856 0.487438 0.040 Uiso 1 1 calc R U . . .
H26B H 0.058554 0.361461 0.421070 0.040 Uiso 1 1 calc R U . . .
H26C H 0.042900 0.427595 0.373323 0.040 Uiso 1 1 calc R U . . .
Zn1B Zn 0.21541(2) 0.58474(2) 0.71004(2) 0.01779(6) Uani 1 1 d . . . . .
N1B N 0.33616(7) 0.58346(6) 0.76293(10) 0.0207(3) Uani 1 1 d . . . . .
N2B N 0.23166(7) 0.49800(6) 0.69036(10) 0.0194(3) Uani 1 1 d . . . . .
N3B N 0.15024(7) 0.64796(6) 0.76706(10) 0.0201(3) Uani 1 1 d . . . . .
N4B N 0.20271(7) 0.63559(6) 0.56696(10) 0.0199(3) Uani 1 1 d . . . . .
C1B C 0.36500(8) 0.53956(7) 0.68564(13) 0.0233(3) Uani 1 1 d . . . . .
H1BA H 0.418661 0.527023 0.705550 0.028 Uiso 1 1 calc R U . . .
H1BB H 0.367173 0.559834 0.617392 0.028 Uiso 1 1 calc R U . . .
C2B C 0.31359(8) 0.48308(7) 0.67622(13) 0.0224(3) Uani 1 1 d . . . . .
H2BA H 0.320094 0.464554 0.607141 0.027 Uiso 1 1 calc R U . . .
H2BB H 0.330308 0.452877 0.728927 0.027 Uiso 1 1 calc R U . . .
C3B C 0.18148(8) 0.44935(7) 0.68671(11) 0.0189(3) Uani 1 1 d . . . . .
C4B C 0.20404(9) 0.39106(7) 0.65148(12) 0.0224(3) Uani 1 1 d . . . . .
H4B H 0.255994 0.385103 0.629413 0.027 Uiso 1 1 calc R U . . .
C5B C 0.15258(10) 0.34245(7) 0.64822(13) 0.0262(3) Uani 1 1 d . . . . .
H5B H 0.169696 0.304276 0.622787 0.031 Uiso 1 1 calc R U . . .
C6B C 0.07673(10) 0.34850(7) 0.68135(13) 0.0272(3) Uani 1 1 d . . . . .
H6B H 0.041648 0.315061 0.679575 0.033 Uiso 1 1 calc R U . . .
C7B C 0.05356(9) 0.40520(7) 0.71735(12) 0.0225(3) Uani 1 1 d . . . . .
H7B H 0.001616 0.409949 0.740231 0.027 Uiso 1 1 calc R U . . .
C8B C 0.10311(8) 0.45520(7) 0.72129(11) 0.0190(3) Uani 1 1 d . . . . .
C9B C 0.07324(8) 0.51396(7) 0.76551(12) 0.0193(3) Uani 1 1 d . . . . .
H9BA H 0.016263 0.510192 0.774556 0.023 Uiso 1 1 calc R U . . .
H9BB H 0.081883 0.546800 0.714609 0.023 Uiso 1 1 calc R U . . .
C10B C 0.11107(8) 0.53322(7) 0.87036(12) 0.0190(3) Uani 1 1 d . . . . .
H10C H 0.098523 0.502464 0.923424 0.023 Uiso 1 1 calc R U . . .
H10D H 0.168443 0.534138 0.863479 0.023 Uiso 1 1 calc R U . . .
C11B C 0.08352(8) 0.59487(7) 0.90622(12) 0.0194(3) Uani 1 1 d . . . . .
C12B C 0.03621(9) 0.59812(7) 0.99188(12) 0.0226(3) Uani 1 1 d . . . . .
H12B H 0.025556 0.561744 1.028637 0.027 Uiso 1 1 calc R U . . .
C13B C 0.00362(9) 0.65233(8) 1.02646(13) 0.0264(3) Uani 1 1 d . . . . .
H13B H -0.028228 0.653161 1.085733 0.032 Uiso 1 1 calc R U . . .
C14B C 0.01910(9) 0.70482(8) 0.97178(13) 0.0275(4) Uani 1 1 d . . . . .
H14B H -0.003200 0.742255 0.992924 0.033 Uiso 1 1 calc R U . . .
C15B C 0.06693(9) 0.70352(7) 0.88617(13) 0.0242(3) Uani 1 1 d . . . . .
H15B H 0.076273 0.740305 0.849911 0.029 Uiso 1 1 calc R U . . .
C16B C 0.10223(8) 0.64913(7) 0.85116(12) 0.0196(3) Uani 1 1 d . . . . .
C17B C 0.15024(9) 0.70327(7) 0.70473(13) 0.0234(3) Uani 1 1 d . . . . .
H17C H 0.167553 0.737912 0.748350 0.028 Uiso 1 1 calc R U . . .
H17D H 0.096452 0.711829 0.679618 0.028 Uiso 1 1 calc R U . . .
C18B C 0.20388(9) 0.69765(7) 0.61217(13) 0.0231(3) Uani 1 1 d . . . . .
H18C H 0.187405 0.727331 0.558467 0.028 Uiso 1 1 calc R U . . .
H18D H 0.257867 0.707859 0.634409 0.028 Uiso 1 1 calc R U . . .
C19B C 0.33702(9) 0.55708(7) 0.86941(12) 0.0232(3) Uani 1 1 d . . . . .
H19C H 0.305294 0.519461 0.868019 0.028 Uiso 1 1 calc R U . . .
H19D H 0.311073 0.586209 0.915908 0.028 Uiso 1 1 calc R U . . .
C20B C 0.41684(10) 0.54180(9) 0.91625(14) 0.0336(4) Uani 1 1 d . . . . .
H20D H 0.410818 0.527731 0.987562 0.050 Uiso 1 1 calc R U . . .
H20E H 0.449871 0.578166 0.915900 0.050 Uiso 1 1 calc R U . . .
H20F H 0.441162 0.509676 0.875404 0.050 Uiso 1 1 calc R U . . .
C21B C 0.38294(9) 0.63990(8) 0.75754(14) 0.0275(4) Uani 1 1 d . . . . .
H21C H 0.379570 0.656072 0.686139 0.033 Uiso 1 1 calc R U . . .
H21D H 0.438262 0.629928 0.772827 0.033 Uiso 1 1 calc R U . . .
C22B C 0.35702(11) 0.68885(8) 0.83173(15) 0.0354(4) Uani 1 1 d . . . . .
H22D H 0.381766 0.727520 0.813847 0.053 Uiso 1 1 calc R U . . .
H22E H 0.372304 0.677435 0.902525 0.053 Uiso 1 1 calc R U . . .
H22F H 0.300210 0.693267 0.826824 0.053 Uiso 1 1 calc R U . . .
C23B C 0.12398(9) 0.62296(7) 0.52146(13) 0.0231(3) Uani 1 1 d . . . . .
H23C H 0.111708 0.654132 0.468340 0.028 Uiso 1 1 calc R U . . .
H23D H 0.084841 0.626566 0.576402 0.028 Uiso 1 1 calc R U . . .
C24B C 0.11712(10) 0.56045(8) 0.47249(14) 0.0298(4) Uani 1 1 d . . . . .
H24D H 0.062515 0.552496 0.453282 0.045 Uiso 1 1 calc R U . . .
H24E H 0.135352 0.529591 0.522025 0.045 Uiso 1 1 calc R U . . .
H24F H 0.149074 0.558866 0.410538 0.045 Uiso 1 1 calc R U . . .
C25B C 0.26489(9) 0.62878(8) 0.48913(13) 0.0258(3) Uani 1 1 d . . . . .
H25C H 0.268183 0.585305 0.469764 0.031 Uiso 1 1 calc R U . . .
H25D H 0.315333 0.640109 0.522301 0.031 Uiso 1 1 calc R U . . .
C26B C 0.25462(11) 0.66596(9) 0.39066(14) 0.0363(4) Uani 1 1 d . . . . .
H26D H 0.300560 0.660877 0.347598 0.055 Uiso 1 1 calc R U . . .
H26E H 0.248595 0.709001 0.408484 0.055 Uiso 1 1 calc R U . . .
H26F H 0.208099 0.651955 0.352441 0.055 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
Zn1A N2A 1.9364(12) . ?
Zn1A N3A 1.9389(12) . ?
Zn1A N4A 2.1439(13) . ?
Zn1A N1A 2.1635(13) . ?
N1A C1A 1.4808(19) . ?
N1A C21A 1.4858(19) . ?
N1A C19A 1.491(2) . ?
N2A C3A 1.3814(19) . ?
N2A C2A 1.455(2) . ?
N3A C16A 1.372(2) . ?
N3A C17A 1.4585(18) . ?
N4A C18A 1.4821(18) . ?
N4A C23A 1.4834(19) . ?
N4A C25A 1.488(2) . ?
C1A C2A 1.527(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.414(2) . ?
C3A C8A 1.427(2) . ?
C4A C5A 1.387(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.392(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.389(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.518(2) . ?
C9A C10A 1.551(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.514(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.387(2) . ?
C11A C16A 1.431(2) . ?
C12A C13A 1.392(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.417(2) . ?
C15A H15A 0.9500 . ?
C17A C18A 1.529(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.521(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.515(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.514(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.523(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
Zn1B N3B 1.9384(13) . ?
Zn1B N2B 1.9448(12) . ?
Zn1B N1B 2.1685(12) . ?
Zn1B N4B 2.1691(13) . ?
N1B C21B 1.480(2) . ?
N1B C1B 1.481(2) . ?
N1B C19B 1.494(2) . ?
N2B C3B 1.3730(19) . ?
N2B C2B 1.4578(18) . ?
N3B C16B 1.377(2) . ?
N3B C17B 1.4589(19) . ?
N4B C18B 1.4845(19) . ?
N4B C25B 1.488(2) . ?
N4B C23B 1.4885(19) . ?
C1B C2B 1.527(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.417(2) . ?
C3B C8B 1.431(2) . ?
C4B C5B 1.386(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.391(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.390(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.507(2) . ?
C9B C10B 1.551(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.511(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.388(2) . ?
C11B C16B 1.429(2) . ?
C12B C13B 1.394(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.418(2) . ?
C15B H15B 0.9500 . ?
C17B C18B 1.529(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.524(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.514(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.517(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.520(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 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
N2A Zn1A N3A 146.23(5) . . ?
N2A Zn1A N4A 117.41(5) . . ?
N3A Zn1A N4A 84.62(5) . . ?
N2A Zn1A N1A 83.86(5) . . ?
N3A Zn1A N1A 112.65(5) . . ?
N4A Zn1A N1A 112.11(5) . . ?
C1A N1A C21A 109.03(12) . . ?
C1A N1A C19A 112.17(12) . . ?
C21A N1A C19A 111.66(13) . . ?
C1A N1A Zn1A 98.22(9) . . ?
C21A N1A Zn1A 120.51(10) . . ?
C19A N1A Zn1A 104.58(9) . . ?
C3A N2A C2A 115.62(12) . . ?
C3A N2A Zn1A 131.52(11) . . ?
C2A N2A Zn1A 112.85(9) . . ?
C16A N3A C17A 116.21(12) . . ?
C16A N3A Zn1A 131.90(10) . . ?
C17A N3A Zn1A 111.77(9) . . ?
C18A N4A C23A 108.62(11) . . ?
C18A N4A C25A 111.98(11) . . ?
C23A N4A C25A 112.02(12) . . ?
C18A N4A Zn1A 97.09(9) . . ?
C23A N4A Zn1A 119.41(9) . . ?
C25A N4A Zn1A 106.85(9) . . ?
N1A C1A C2A 112.12(12) . . ?
N1A C1A H1AA 109.2 . . ?
C2A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
N2A C2A C1A 111.51(12) . . ?
N2A C2A H2AA 109.3 . . ?
C1A C2A H2AA 109.3 . . ?
N2A C2A H2AB 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
N2A C3A C4A 121.84(14) . . ?
N2A C3A C8A 121.18(13) . . ?
C4A C3A C8A 116.96(14) . . ?
C5A C4A C3A 122.11(16) . . ?
C5A C4A H4A 118.9 . . ?
C3A C4A H4A 118.9 . . ?
C6A C5A C4A 120.57(15) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 118.27(15) . . ?
C5A C6A H6A 120.9 . . ?
C7A C6A H6A 120.9 . . ?
C8A C7A C6A 122.90(16) . . ?
C8A C7A H7A 118.6 . . ?
C6A C7A H7A 118.6 . . ?
C7A C8A C3A 119.10(14) . . ?
C7A C8A C9A 118.91(14) . . ?
C3A C8A C9A 121.89(13) . . ?
C8A C9A C10A 112.20(12) . . ?
C8A C9A H9AA 109.2 . . ?
C10A C9A H9AA 109.2 . . ?
C8A C9A H9AB 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
H9AA C9A H9AB 107.9 . . ?
C11A C10A C9A 116.59(12) . . ?
C11A C10A H10A 108.1 . . ?
C9A C10A H10A 108.1 . . ?
C11A C10A H10B 108.1 . . ?
C9A C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
C12A C11A C16A 119.38(14) . . ?
C12A C11A C10A 118.56(14) . . ?
C16A C11A C10A 122.03(13) . . ?
C11A C12A C13A 123.01(15) . . ?
C11A C12A H12A 118.5 . . ?
C13A C12A H12A 118.5 . . ?
C14A C13A C12A 117.91(15) . . ?
C14A C13A H13A 121.0 . . ?
C12A C13A H13A 121.0 . . ?
C15A C14A C13A 120.83(15) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 122.12(15) . . ?
C14A C15A H15A 118.9 . . ?
C16A C15A H15A 118.9 . . ?
N3A C16A C15A 122.49(14) . . ?
N3A C16A C11A 120.92(13) . . ?
C15A C16A C11A 116.59(14) . . ?
N3A C17A C18A 111.06(12) . . ?
N3A C17A H17A 109.4 . . ?
C18A C17A H17A 109.4 . . ?
N3A C17A H17B 109.4 . . ?
C18A C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
N4A C18A C17A 112.27(12) . . ?
N4A C18A H18A 109.1 . . ?
C17A C18A H18A 109.1 . . ?
N4A C18A H18B 109.1 . . ?
C17A C18A H18B 109.1 . . ?
H18A C18A H18B 107.9 . . ?
N1A C19A C20A 116.54(14) . . ?
N1A C19A H19A 108.2 . . ?
C20A C19A H19A 108.2 . . ?
N1A C19A H19B 108.2 . . ?
C20A C19A H19B 108.2 . . ?
H19A C19A H19B 107.3 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N1A C21A C22A 113.64(13) . . ?
N1A C21A H21A 108.8 . . ?
C22A C21A H21A 108.8 . . ?
N1A C21A H21B 108.8 . . ?
C22A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N4A C23A C24A 112.69(12) . . ?
N4A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
N4A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N4A C25A C26A 116.07(12) . . ?
N4A C25A H25A 108.3 . . ?
C26A C25A H25A 108.3 . . ?
N4A C25A H25B 108.3 . . ?
C26A C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N3B Zn1B N2B 146.95(5) . . ?
N3B Zn1B N1B 116.33(5) . . ?
N2B Zn1B N1B 83.70(5) . . ?
N3B Zn1B N4B 84.59(5) . . ?
N2B Zn1B N4B 113.96(5) . . ?
N1B Zn1B N4B 110.80(5) . . ?
C21B N1B C1B 109.04(12) . . ?
C21B N1B C19B 111.92(12) . . ?
C1B N1B C19B 111.80(12) . . ?
C21B N1B Zn1B 119.31(10) . . ?
C1B N1B Zn1B 97.18(8) . . ?
C19B N1B Zn1B 106.73(9) . . ?
C3B N2B C2B 115.18(12) . . ?
C3B N2B Zn1B 132.61(10) . . ?
C2B N2B Zn1B 112.20(9) . . ?
C16B N3B C17B 115.28(12) . . ?
C16B N3B Zn1B 132.22(10) . . ?
C17B N3B Zn1B 112.42(10) . . ?
C18B N4B C25B 110.77(12) . . ?
C18B N4B C23B 109.41(12) . . ?
C25B N4B C23B 111.75(12) . . ?
C18B N4B Zn1B 97.91(9) . . ?
C25B N4B Zn1B 117.61(9) . . ?
C23B N4B Zn1B 108.43(9) . . ?
N1B C1B C2B 112.58(12) . . ?
N1B C1B H1BA 109.1 . . ?
C2B C1B H1BA 109.1 . . ?
N1B C1B H1BB 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.8 . . ?
N2B C2B C1B 111.33(12) . . ?
N2B C2B H2BA 109.4 . . ?
C1B C2B H2BA 109.4 . . ?
N2B C2B H2BB 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
N2B C3B C4B 122.75(14) . . ?
N2B C3B C8B 120.75(13) . . ?
C4B C3B C8B 116.49(14) . . ?
C5B C4B C3B 121.98(15) . . ?
C5B C4B H4B 119.0 . . ?
C3B C4B H4B 119.0 . . ?
C6B C5B C4B 121.21(15) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C5B C6B C7B 117.77(15) . . ?
C5B C6B H6B 121.1 . . ?
C7B C6B H6B 121.1 . . ?
C8B C7B C6B 122.86(15) . . ?
C8B C7B H7B 118.6 . . ?
C6B C7B H7B 118.6 . . ?
C7B C8B C3B 119.67(14) . . ?
C7B C8B C9B 118.69(13) . . ?
C3B C8B C9B 121.61(13) . . ?
C8B C9B C10B 115.24(12) . . ?
C8B C9B H9BA 108.5 . . ?
C10B C9B H9BA 108.5 . . ?
C8B C9B H9BB 108.5 . . ?
C10B C9B H9BB 108.5 . . ?
H9BA C9B H9BB 107.5 . . ?
C11B C10B C9B 112.65(12) . . ?
C11B C10B H10C 109.1 . . ?
C9B C10B H10C 109.1 . . ?
C11B C10B H10D 109.1 . . ?
C9B C10B H10D 109.1 . . ?
H10C C10B H10D 107.8 . . ?
C12B C11B C16B 119.68(14) . . ?
C12B C11B C10B 118.84(14) . . ?
C16B C11B C10B 121.43(13) . . ?
C11B C12B C13B 123.00(15) . . ?
C11B C12B H12B 118.5 . . ?
C13B C12B H12B 118.5 . . ?
C14B C13B C12B 117.89(15) . . ?
C14B C13B H13B 121.1 . . ?
C12B C13B H13B 121.1 . . ?
C13B C14B C15B 120.81(15) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B C16B 122.23(15) . . ?
C14B C15B H15B 118.9 . . ?
C16B C15B H15B 118.9 . . ?
N3B C16B C15B 122.23(14) . . ?
N3B C16B C11B 121.42(13) . . ?
C15B C16B C11B 116.33(14) . . ?
N3B C17B C18B 111.82(12) . . ?
N3B C17B H17C 109.3 . . ?
C18B C17B H17C 109.3 . . ?
N3B C17B H17D 109.3 . . ?
C18B C17B H17D 109.3 . . ?
H17C C17B H17D 107.9 . . ?
N4B C18B C17B 112.26(12) . . ?
N4B C18B H18C 109.2 . . ?
C17B C18B H18C 109.2 . . ?
N4B C18B H18D 109.2 . . ?
C17B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
N1B C19B C20B 116.40(13) . . ?
N1B C19B H19C 108.2 . . ?
C20B C19B H19C 108.2 . . ?
N1B C19B H19D 108.2 . . ?
C20B C19B H19D 108.2 . . ?
H19C C19B H19D 107.3 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N1B C21B C22B 113.58(14) . . ?
N1B C21B H21C 108.9 . . ?
C22B C21B H21C 108.9 . . ?
N1B C21B H21D 108.9 . . ?
C22B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N4B C23B C24B 113.35(13) . . ?
N4B C23B H23C 108.9 . . ?
C24B C23B H23C 108.9 . . ?
N4B C23B H23D 108.9 . . ?
C24B C23B H23D 108.9 . . ?
H23C C23B H23D 107.7 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N4B C25B C26B 116.06(13) . . ?
N4B C25B H25C 108.3 . . ?
C26B C25B H25C 108.3 . . ?
N4B C25B H25D 108.3 . . ?
C26B C25B H25D 108.3 . . ?
H25C C25B H25D 107.4 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_FO7246_1nMg
_database_code_depnum_ccdc_archive 'CCDC 2026441'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C26 H40 Mg N4'
_chemical_formula_sum            'C26 H40 Mg N4'
_chemical_formula_weight         432.93

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'
Mg Mg 0.1719 0.1771 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   18.2567(3)
_cell_length_b                   11.3141(2)
_cell_length_c                   11.7597(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2429.06(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15495
_cell_measurement_theta_min      4.598
_cell_measurement_theta_max      72.720

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15495
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.598
_diffrn_reflns_theta_max         72.720
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             4291
_reflns_number_gt                4244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_fraction_full    0.797

_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 1.171.38.43 (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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0407P)²+0.2756P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00082(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1717 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.009(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Mg1 Mg 0.68804(2) 0.36585(4) 0.37626(5) 0.01799(12) Uani 1 1 d . . . . .
N1 N 0.80241(7) 0.35801(12) 0.32727(13) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.72889(7) 0.41989(12) 0.52594(12) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.62147(7) 0.25544(11) 0.29091(12) 0.0195(3) Uani 1 1 d . . . . .
N4 N 0.62989(7) 0.49996(12) 0.27956(12) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.82631(8) 0.46769(14) 0.38764(17) 0.0247(3) Uani 1 1 d . . . . .
H1A H 0.805906 0.537354 0.347754 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.880387 0.473315 0.384375 0.030 Uiso 1 1 calc R U . . .
C2 C 0.80198(9) 0.47067(15) 0.51177(16) 0.0232(3) Uani 1 1 d . . . . .
H2A H 0.837402 0.425781 0.558642 0.028 Uiso 1 1 calc R U . . .
H2AB H 0.801743 0.553486 0.538950 0.028 Uiso 1 1 calc R U . . .
C3 C 0.70716(9) 0.40428(13) 0.63617(15) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.74530(9) 0.45067(14) 0.73127(15) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.787100 0.498957 0.718741 0.029 Uiso 1 1 calc R U . . .
C5 C 0.72344(10) 0.42769(16) 0.84193(16) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.750929 0.459391 0.903368 0.036 Uiso 1 1 calc R U . . .
C6 C 0.66227(11) 0.35940(17) 0.86452(18) 0.0346(4) Uani 1 1 d . . . . .
H6 H 0.647449 0.343467 0.940423 0.041 Uiso 1 1 calc R U . . .
C7 C 0.62306(10) 0.31468(16) 0.77217(16) 0.0280(4) Uani 1 1 d . . . . .
H7 H 0.580696 0.268297 0.786624 0.034 Uiso 1 1 calc R U . . .
C8 C 0.64322(9) 0.33498(13) 0.66068(15) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.60105(8) 0.27525(14) 0.56681(15) 0.0195(3) Uani 1 1 d . . . . .
H9A H 0.592803 0.332597 0.504528 0.023 Uiso 1 1 calc R U . . .
H9AB H 0.552561 0.250823 0.596257 0.023 Uiso 1 1 calc R U . . .
C10 C 0.64108(8) 0.16533(14) 0.51843(14) 0.0194(3) Uani 1 1 d . . . . .
H10A H 0.688697 0.190857 0.486511 0.023 Uiso 1 1 calc R U . . .
H10B H 0.651412 0.110196 0.581796 0.023 Uiso 1 1 calc R U . . .
C11 C 0.59936(8) 0.09968(13) 0.42764(15) 0.0191(3) Uani 1 1 d . . . . .
C12 C 0.56593(9) -0.00677(14) 0.45545(16) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.571548 -0.037080 0.530285 0.027 Uiso 1 1 calc R U . . .
C13 C 0.52431(8) -0.07072(12) 0.37700(18) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.501196 -0.142694 0.398040 0.030 Uiso 1 1 calc R U . . .
C14 C 0.51769(8) -0.02646(14) 0.26804(16) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.490553 -0.069570 0.212981 0.029 Uiso 1 1 calc R U . . .
C15 C 0.54999(8) 0.07988(14) 0.23769(16) 0.0214(3) Uani 1 1 d . . . . .
H15 H 0.544274 0.108254 0.162181 0.026 Uiso 1 1 calc R U . . .
C16 C 0.59134(8) 0.14736(14) 0.31643(14) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.59534(9) 0.30823(14) 0.18595(15) 0.0230(3) Uani 1 1 d . . . . .
H17A H 0.541138 0.310549 0.186736 0.028 Uiso 1 1 calc R U . . .
H17B H 0.610896 0.258834 0.120798 0.028 Uiso 1 1 calc R U . . .
C18 C 0.62526(9) 0.43431(14) 0.17069(15) 0.0234(3) Uani 1 1 d . . . . .
H18A H 0.674626 0.430126 0.136108 0.028 Uiso 1 1 calc R U . . .
H18B H 0.593039 0.478117 0.117687 0.028 Uiso 1 1 calc R U . . .
C19 C 0.83174(8) 0.24895(14) 0.38243(18) 0.0255(3) Uani 1 1 d . . . . .
H19A H 0.809346 0.179481 0.344863 0.031 Uiso 1 1 calc R U . . .
H19B H 0.815698 0.248399 0.462848 0.031 Uiso 1 1 calc R U . . .
C20 C 0.91484(10) 0.2342(2) 0.3796(2) 0.0423(5) Uani 1 1 d . . . . .
H20A H 0.931536 0.231277 0.300465 0.063 Uiso 1 1 calc R U . . .
H20B H 0.928380 0.160644 0.418267 0.063 Uiso 1 1 calc R U . . .
H20C H 0.937958 0.301243 0.418315 0.063 Uiso 1 1 calc R U . . .
C21 C 0.82502(9) 0.36591(15) 0.20665(16) 0.0278(4) Uani 1 1 d . . . . .
H21A H 0.879034 0.372779 0.203185 0.033 Uiso 1 1 calc R U . . .
H21B H 0.804056 0.438793 0.173317 0.033 Uiso 1 1 calc R U . . .
C22 C 0.80135(11) 0.26089(17) 0.13501(18) 0.0346(4) Uani 1 1 d . . . . .
H22A H 0.811109 0.277476 0.054636 0.052 Uiso 1 1 calc R U . . .
H22B H 0.748833 0.246873 0.145768 0.052 Uiso 1 1 calc R U . . .
H22C H 0.828836 0.190586 0.158432 0.052 Uiso 1 1 calc R U . . .
C23 C 0.55530(9) 0.51502(15) 0.32887(15) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.533145 0.436086 0.340527 0.029 Uiso 1 1 calc R U . . .
H23B H 0.524336 0.558427 0.273807 0.029 Uiso 1 1 calc R U . . .
C24 C 0.55527(10) 0.58128(16) 0.44133(18) 0.0313(4) Uani 1 1 d . . . . .
H24A H 0.571207 0.662944 0.428741 0.047 Uiso 1 1 calc R U . . .
H24B H 0.588883 0.542423 0.494476 0.047 Uiso 1 1 calc R U . . .
H24C H 0.505691 0.581168 0.473283 0.047 Uiso 1 1 calc R U . . .
C25 C 0.66694(10) 0.61598(14) 0.26211(17) 0.0264(4) Uani 1 1 d . . . . .
H25A H 0.713871 0.601741 0.222217 0.032 Uiso 1 1 calc R U . . .
H25B H 0.678732 0.649716 0.337597 0.032 Uiso 1 1 calc R U . . .
C26 C 0.62384(11) 0.70711(16) 0.19540(19) 0.0355(4) Uani 1 1 d . . . . .
H26A H 0.653171 0.779149 0.187157 0.053 Uiso 1 1 calc R U . . .
H26B H 0.578366 0.725610 0.235934 0.053 Uiso 1 1 calc R U . . .
H26C H 0.612131 0.675486 0.119977 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0070(16) . ?
Mg1 N3 2.0112(14) . ?
Mg1 N1 2.1678(14) . ?
Mg1 N4 2.1731(14) . ?
N1 C21 1.480(2) . ?
N1 C19 1.493(2) . ?
N1 C1 1.495(2) . ?
N2 C3 1.367(2) . ?
N2 C2 1.4624(19) . ?
N3 C16 1.374(2) . ?
N3 C17 1.452(2) . ?
N4 C18 1.483(2) . ?
N4 C23 1.490(2) . ?
N4 C25 1.491(2) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.418(2) . ?
C3 C8 1.436(2) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.506(2) . ?
C9 C10 1.551(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.507(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.389(2) . ?
C11 C16 1.422(2) . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(2) . ?
C15 H15 0.9500 . ?
C17 C18 1.538(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N3 148.36(6) . . ?
N2 Mg1 N1 83.55(6) . . ?
N3 Mg1 N1 115.09(6) . . ?
N2 Mg1 N4 115.32(6) . . ?
N3 Mg1 N4 82.95(6) . . ?
N1 Mg1 N4 111.11(6) . . ?
C21 N1 C19 111.48(14) . . ?
C21 N1 C1 108.88(13) . . ?
C19 N1 C1 112.02(14) . . ?
C21 N1 Mg1 121.39(11) . . ?
C19 N1 Mg1 105.29(9) . . ?
C1 N1 Mg1 96.95(9) . . ?
C3 N2 C2 115.06(14) . . ?
C3 N2 Mg1 133.19(11) . . ?
C2 N2 Mg1 111.02(11) . . ?
C16 N3 C17 114.85(13) . . ?
C16 N3 Mg1 133.29(12) . . ?
C17 N3 Mg1 111.55(10) . . ?
C18 N4 C23 109.96(12) . . ?
C18 N4 C25 110.37(13) . . ?
C23 N4 C25 111.57(13) . . ?
C18 N4 Mg1 97.47(9) . . ?
C23 N4 Mg1 108.83(10) . . ?
C25 N4 Mg1 117.71(10) . . ?
N1 C1 C2 112.81(13) . . ?
N1 C1 Mg1 50.77(7) . . ?
C2 C1 Mg1 77.92(8) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
Mg1 C1 H1A 88.0 . . ?
N1 C1 H1AB 109.0 . . ?
C2 C1 H1AB 109.0 . . ?
Mg1 C1 H1AB 158.6 . . ?
H1A C1 H1AB 107.8 . . ?
N2 C2 C1 111.47(13) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2AB 109.3 . . ?
C1 C2 H2AB 109.3 . . ?
H2A C2 H2AB 108.0 . . ?
N2 C3 C4 123.88(15) . . ?
N2 C3 C8 119.79(15) . . ?
C4 C3 C8 116.31(15) . . ?
C5 C4 C3 121.99(15) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 121.16(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 117.84(18) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C8 C7 C6 122.80(16) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C3 119.88(15) . . ?
C7 C8 C9 119.02(14) . . ?
C3 C8 C9 120.91(15) . . ?
C8 C9 C10 112.83(13) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9AB 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
C11 C10 C9 114.65(13) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 120.01(15) . . ?
C12 C11 C10 118.85(16) . . ?
C16 C11 C10 121.09(14) . . ?
C11 C12 C13 122.17(17) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 118.20(14) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 121.07(16) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.71(17) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
N3 C16 C15 123.35(15) . . ?
N3 C16 C11 119.81(14) . . ?
C15 C16 C11 116.81(14) . . ?
N3 C17 C18 111.35(13) . . ?
N3 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C17 112.59(14) . . ?
N4 C18 Mg1 50.68(7) . . ?
C17 C18 Mg1 77.70(9) . . ?
N4 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
Mg1 C18 H18A 88.2 . . ?
N4 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
Mg1 C18 H18B 158.5 . . ?
H18A C18 H18B 107.8 . . ?
N1 C19 C20 115.92(14) . . ?
N1 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
N1 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 113.88(14) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 113.29(14) . . ?
N4 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N4 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 115.76(14) . . ?
N4 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N4 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_FO7256_1jAlH2
_database_code_depnum_ccdc_archive 'CCDC 2026438'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C18 H36 Al2 N4'
_chemical_formula_sum            'C18 H36 Al2 N4'
_chemical_formula_weight         362.47

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'

_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                   13.2404(3)
_cell_length_b                   14.7403(3)
_cell_length_c                   12.6651(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.329(4)
_cell_angle_gamma                90
_cell_volume                     2195.92(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12578
_cell_measurement_theta_min      3.758
_cell_measurement_theta_max      74.372

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12578
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.758
_diffrn_reflns_theta_max         74.372
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4365
_reflns_number_gt                3807
_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 1.171.38.43 (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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0527P)²+0.4324P] 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         4365
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.95215(3) 0.33695(3) 0.50059(4) 0.03096(12) Uani 1 1 d . . . . .
Al2 Al 0.53411(3) 0.53787(3) 0.76715(4) 0.03322(12) Uani 1 1 d . . . . .
N1 N 0.91114(8) 0.20888(8) 0.44628(9) 0.0277(2) Uani 1 1 d . . . . .
N2 N 0.82251(9) 0.34095(7) 0.52065(10) 0.0290(2) Uani 1 1 d . . . . .
N3 N 0.57446(9) 0.46018(8) 0.67866(10) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.40660(9) 0.45312(8) 0.74194(10) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.78392(10) 0.21573(9) 0.38684(12) 0.0304(3) Uani 1 1 d . . . . .
H1A H 0.750044 0.154299 0.367631 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.757290 0.250312 0.311780 0.037 Uiso 1 1 calc R U . . .
C2 C 0.74690(10) 0.26342(9) 0.46971(12) 0.0297(3) Uani 1 1 d . . . . .
H2A H 0.667104 0.284086 0.425154 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.752598 0.221623 0.533405 0.036 Uiso 1 1 calc R U . . .
C3 C 0.79293(10) 0.40657(9) 0.57953(11) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.86012(11) 0.48550(9) 0.61906(12) 0.0301(3) Uani 1 1 d . . . . .
H4A H 0.924982 0.492632 0.606277 0.036 Uiso 1 1 calc R U . . .
C5 C 0.83100(11) 0.55240(9) 0.67649(12) 0.0323(3) Uani 1 1 d . . . . .
H5 H 0.876359 0.605618 0.702145 0.039 Uiso 1 1 calc R U . . .
C6 C 0.73800(12) 0.54436(9) 0.69779(12) 0.0325(3) Uani 1 1 d . . . . .
H6 H 0.720870 0.591147 0.738646 0.039 Uiso 1 1 calc R U . . .
C7 C 0.66848(11) 0.46646(9) 0.65871(12) 0.0288(3) Uani 1 1 d . . . . .
C8 C 0.69786(10) 0.39860(9) 0.60024(11) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.652073 0.345639 0.573851 0.033 Uiso 1 1 calc R U . . .
C9 C 0.49677(11) 0.38431(10) 0.62650(14) 0.0347(3) Uani 1 1 d . . . . .
H9A H 0.528981 0.328513 0.673557 0.042 Uiso 1 1 calc R U . . .
H9AB H 0.484037 0.373419 0.544172 0.042 Uiso 1 1 calc R U . . .
C10 C 0.38532(11) 0.40881(10) 0.62691(13) 0.0350(3) Uani 1 1 d . . . . .
H10A H 0.341568 0.450620 0.560184 0.042 Uiso 1 1 calc R U . . .
H10B H 0.339430 0.353222 0.615311 0.042 Uiso 1 1 calc R U . . .
C11 C 0.94986(12) 0.17749(11) 0.35809(13) 0.0365(3) Uani 1 1 d . . . . .
H11A H 0.909184 0.212636 0.283707 0.044 Uiso 1 1 calc R U . . .
H11B H 0.929142 0.112844 0.339263 0.044 Uiso 1 1 calc R U . . .
C12 C 1.07719(13) 0.18800(12) 0.40243(16) 0.0454(4) Uani 1 1 d . . . . .
H12A H 1.096564 0.170614 0.339243 0.068 Uiso 1 1 calc R U . . .
H12B H 1.118050 0.148828 0.471724 0.068 Uiso 1 1 calc R U . . .
H12C H 1.099005 0.251332 0.424887 0.068 Uiso 1 1 calc R U . . .
C13 C 0.95264(11) 0.14780(10) 0.55268(12) 0.0325(3) Uani 1 1 d . . . . .
H13A H 0.941642 0.179285 0.615685 0.039 Uiso 1 1 calc R U . . .
H13B H 1.035378 0.138543 0.582901 0.039 Uiso 1 1 calc R U . . .
C14 C 0.89612(13) 0.05550(10) 0.53229(15) 0.0409(3) Uani 1 1 d . . . . .
H14A H 0.935621 0.018225 0.603777 0.061 Uiso 1 1 calc R U . . .
H14B H 0.899782 0.025649 0.464988 0.061 Uiso 1 1 calc R U . . .
H14C H 0.816449 0.062989 0.514924 0.061 Uiso 1 1 calc R U . . .
C15 C 0.44700(13) 0.38540(12) 0.84200(15) 0.0452(4) Uani 1 1 d . . . . .
H15A H 0.469241 0.418910 0.917195 0.054 Uiso 1 1 calc R U . . .
H15B H 0.516179 0.355535 0.847381 0.054 Uiso 1 1 calc R U . . .
C16 C 0.36289(18) 0.31226(15) 0.8327(2) 0.0681(6) Uani 1 1 d . . . . .
H16A H 0.397815 0.271954 0.901801 0.102 Uiso 1 1 calc R U . . .
H16B H 0.341538 0.277084 0.759904 0.102 Uiso 1 1 calc R U . . .
H16C H 0.294911 0.340445 0.830547 0.102 Uiso 1 1 calc R U . . .
C17 C 0.29985(12) 0.50045(11) 0.72482(13) 0.0383(3) Uani 1 1 d . . . . .
H17A H 0.239554 0.454639 0.707341 0.046 Uiso 1 1 calc R U . . .
H17B H 0.274351 0.541256 0.655188 0.046 Uiso 1 1 calc R U . . .
C18 C 0.31478(15) 0.55545(14) 0.83222(15) 0.0522(4) Uani 1 1 d . . . . .
H18A H 0.244801 0.589268 0.813296 0.078 Uiso 1 1 calc R U . . .
H18B H 0.377996 0.598066 0.853578 0.078 Uiso 1 1 calc R U . . .
H18C H 0.331179 0.514576 0.899181 0.078 Uiso 1 1 calc R U . . .
H1 H 0.9433(15) 0.3869(13) 0.3898(17) 0.049(5) Uiso 1 1 d . . . . .
H2 H 1.0641(15) 0.3372(12) 0.6137(17) 0.047(5) Uiso 1 1 d . . . . .
H3 H 0.4822(15) 0.6305(13) 0.7175(17) 0.047(5) Uiso 1 1 d . . . . .
H4 H 0.6161(16) 0.5443(13) 0.9012(18) 0.056(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.8479(11) . ?
Al1 N1 1.9973(12) . ?
Al1 H1 1.541(19) . ?
Al1 H2 1.516(18) . ?
Al2 N3 1.8445(12) . ?
Al2 N4 2.0044(13) . ?
Al2 H3 1.528(19) . ?
Al2 H4 1.54(2) . ?
N1 C13 1.4995(17) . ?
N1 C11 1.5000(17) . ?
N1 C1 1.5000(15) . ?
N2 C3 1.3832(17) . ?
N2 C2 1.4599(16) . ?
N3 C7 1.3824(17) . ?
N3 C9 1.4564(18) . ?
N4 C17 1.4999(17) . ?
N4 C10 1.5006(18) . ?
N4 C15 1.5054(18) . ?
C1 C2 1.5194(18) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C8 1.4037(17) . ?
C3 C4 1.4095(18) . ?
C4 C5 1.381(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4116(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.4017(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.5215(18) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.517(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 87.40(5) . . ?
N2 Al1 H1 115.0(7) . . ?
N1 Al1 H1 104.1(7) . . ?
N2 Al1 H2 115.9(7) . . ?
N1 Al1 H2 108.7(7) . . ?
H1 Al1 H2 119.4(10) . . ?
N3 Al2 N4 88.51(5) . . ?
N3 Al2 H3 120.4(7) . . ?
N4 Al2 H3 107.7(7) . . ?
N3 Al2 H4 117.0(7) . . ?
N4 Al2 H4 109.2(7) . . ?
H3 Al2 H4 110.7(10) . . ?
C13 N1 C11 111.99(10) . . ?
C13 N1 C1 110.81(10) . . ?
C11 N1 C1 109.63(10) . . ?
C13 N1 Al1 109.18(8) . . ?
C11 N1 Al1 114.59(9) . . ?
C1 N1 Al1 100.04(8) . . ?
C3 N2 C2 118.63(10) . . ?
C3 N2 Al1 127.39(9) . . ?
C2 N2 Al1 113.96(8) . . ?
C7 N3 C9 118.44(11) . . ?
C7 N3 Al2 127.29(9) . . ?
C9 N3 Al2 114.27(9) . . ?
C17 N4 C10 108.52(10) . . ?
C17 N4 C15 112.16(11) . . ?
C10 N4 C15 111.37(12) . . ?
C17 N4 Al2 113.71(10) . . ?
C10 N4 Al2 101.24(8) . . ?
C15 N4 Al2 109.35(9) . . ?
N1 C1 C2 109.18(10) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1AB 109.8 . . ?
C2 C1 H1AB 109.8 . . ?
H1A C1 H1AB 108.3 . . ?
N2 C2 C1 107.11(10) . . ?
N2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N2 C2 H2AB 110.3 . . ?
C1 C2 H2AB 110.3 . . ?
H2A C2 H2AB 108.5 . . ?
N2 C3 C8 122.85(12) . . ?
N2 C3 C4 118.68(11) . . ?
C8 C3 C4 118.47(12) . . ?
C5 C4 C3 119.55(12) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 122.07(12) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.84(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C7 C8 122.71(12) . . ?
N3 C7 C6 119.16(12) . . ?
C8 C7 C6 118.12(12) . . ?
C7 C8 C3 121.95(12) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
N3 C9 C10 107.48(11) . . ?
N3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N3 C9 H9AB 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N4 C10 C9 110.88(11) . . ?
N4 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 113.18(12) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
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 . . ?
N1 C13 C14 115.91(12) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 116.24(14) . . ?
N4 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N4 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 113.13(12) . . ?
N4 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_FO7258_2a
_database_code_depnum_ccdc_archive 'CCDC 2026444'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C24 H36 N4'
_chemical_formula_sum            'C24 H36 N4'
_chemical_formula_weight         380.57

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'

_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                   8.5472(2)
_cell_length_b                   18.5720(4)
_cell_length_c                   14.0121(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.247(2)
_cell_angle_gamma                90
_cell_volume                     2201.26(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12964
_cell_measurement_theta_min      3.978
_cell_measurement_theta_max      66.746

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12964
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.978
_diffrn_reflns_theta_max         66.746
_diffrn_reflns_theta_full        66.746
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3870
_reflns_number_gt                3268
_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 1.171.38.43 (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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0551P)²+0.3226P] 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         3870
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
N1 N 0.20594(13) 0.89040(6) 0.81663(8) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.25509(13) 0.73776(6) 0.82145(7) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.24829(13) 0.60856(6) 0.70617(7) 0.0213(2) Uani 1 1 d . . . . .
N4 N 0.29387(13) 0.45421(6) 0.68910(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.22042(15) 0.94910(7) 0.75410(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.28507(15) 1.01494(7) 0.79027(9) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.29415(16) 1.07199(7) 0.72700(10) 0.0250(3) Uani 1 1 d . . . . .
H3 H 0.339876 1.116140 0.751254 0.030 Uiso 1 1 calc R U . . .
C4 C 0.23838(16) 1.06610(7) 0.62981(10) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.245603 1.105640 0.587650 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17169(15) 1.00158(8) 0.59477(9) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.132141 0.997493 0.528082 0.031 Uiso 1 1 calc R U . . .
C6 C 0.16127(15) 0.94264(7) 0.65491(9) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.33863(19) 1.02638(8) 0.89622(10) 0.0301(3) Uani 1 1 d . . . . .
H7A H 0.348315 1.078092 0.909660 0.045 Uiso 1 1 calc R U . . .
H7B H 0.441419 1.003116 0.914734 0.045 Uiso 1 1 calc R U . . .
H7C H 0.261040 1.005366 0.933273 0.045 Uiso 1 1 calc R U . . .
C8 C 0.08974(17) 0.87336(8) 0.61440(10) 0.0288(3) Uani 1 1 d . . . . .
H8A H 0.056054 0.878783 0.544918 0.043 Uiso 1 1 calc R U . . .
H8B H -0.001913 0.861307 0.646067 0.043 Uiso 1 1 calc R U . . .
H8C H 0.168350 0.834746 0.625749 0.043 Uiso 1 1 calc R U . . .
C9 C 0.34803(16) 0.86014(7) 0.87393(9) 0.0232(3) Uani 1 1 d . . . . .
H9A H 0.379604 0.890120 0.931914 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.436351 0.859676 0.835308 0.028 Uiso 1 1 calc R U . . .
C10 C 0.31252(17) 0.78375(7) 0.90382(9) 0.0244(3) Uani 1 1 d . . . . .
H10A H 0.409823 0.762367 0.939501 0.029 Uiso 1 1 calc R U . . .
H10B H 0.231968 0.785427 0.947977 0.029 Uiso 1 1 calc R U . . .
C11 C 0.19172(17) 0.67014(7) 0.85242(9) 0.0252(3) Uani 1 1 d . . . . .
H11A H 0.106756 0.680405 0.891627 0.030 Uiso 1 1 calc R U . . .
H11B H 0.276413 0.643365 0.893270 0.030 Uiso 1 1 calc R U . . .
C12 C 0.12640(16) 0.62431(7) 0.76667(10) 0.0253(3) Uani 1 1 d . . . . .
H12A H 0.085239 0.578607 0.789617 0.030 Uiso 1 1 calc R U . . .
H12B H 0.037488 0.649911 0.727910 0.030 Uiso 1 1 calc R U . . .
C13 C 0.31395(17) 0.67629(7) 0.67675(9) 0.0242(3) Uani 1 1 d . . . . .
H13A H 0.230376 0.703618 0.635752 0.029 Uiso 1 1 calc R U . . .
H13B H 0.399339 0.665900 0.637899 0.029 Uiso 1 1 calc R U . . .
C14 C 0.37927(17) 0.72165(7) 0.76288(9) 0.0243(3) Uani 1 1 d . . . . .
H14A H 0.466480 0.695481 0.802405 0.029 Uiso 1 1 calc R U . . .
H14B H 0.422372 0.767144 0.740595 0.029 Uiso 1 1 calc R U . . .
C15 C 0.18331(17) 0.56674(7) 0.62083(9) 0.0255(3) Uani 1 1 d . . . . .
H15A H 0.259729 0.567437 0.574011 0.031 Uiso 1 1 calc R U . . .
H15B H 0.084735 0.590025 0.589885 0.031 Uiso 1 1 calc R U . . .
C16 C 0.14783(16) 0.48914(7) 0.64392(10) 0.0252(3) Uani 1 1 d . . . . .
H16A H 0.067551 0.487567 0.688268 0.030 Uiso 1 1 calc R U . . .
H16B H 0.105101 0.463339 0.583992 0.030 Uiso 1 1 calc R U . . .
C17 C 0.28159(15) 0.38917(7) 0.74036(9) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.21740(15) 0.32721(7) 0.69195(9) 0.0213(3) Uani 1 1 d . . . . .
C19 C 0.20775(16) 0.26411(7) 0.74411(10) 0.0240(3) Uani 1 1 d . . . . .
H19 H 0.161072 0.222648 0.712067 0.029 Uiso 1 1 calc R U . . .
C20 C 0.26445(16) 0.26018(7) 0.84160(10) 0.0258(3) Uani 1 1 d . . . . .
H20 H 0.256481 0.216650 0.876186 0.031 Uiso 1 1 calc R U . . .
C21 C 0.33296(16) 0.32066(7) 0.88794(9) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.374821 0.317789 0.954398 0.030 Uiso 1 1 calc R U . . .
C22 C 0.34189(15) 0.38538(7) 0.83953(9) 0.0219(3) Uani 1 1 d . . . . .
C23 C 0.16514(18) 0.32668(7) 0.58466(10) 0.0292(3) Uani 1 1 d . . . . .
H23A H 0.164828 0.277087 0.560750 0.044 Uiso 1 1 calc R U . . .
H23B H 0.238218 0.355771 0.552859 0.044 Uiso 1 1 calc R U . . .
H23C H 0.058373 0.346846 0.570545 0.044 Uiso 1 1 calc R U . . .
C24 C 0.41318(17) 0.45083(8) 0.89233(10) 0.0286(3) Uani 1 1 d . . . . .
H24A H 0.445625 0.438861 0.960411 0.043 Uiso 1 1 calc R U . . .
H24B H 0.334745 0.489638 0.887195 0.043 Uiso 1 1 calc R U . . .
H24C H 0.505586 0.466580 0.863755 0.043 Uiso 1 1 calc R U . . .
H1N1 H 0.155(2) 0.8526(9) 0.7837(11) 0.030(4) Uiso 1 1 d . . . . .
H1N4 H 0.348(2) 0.4882(9) 0.7283(12) 0.032(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4151(17) . ?
N1 C9 1.4682(17) . ?
N1 H1N1 0.916(17) . ?
N2 C11 1.4581(17) . ?
N2 C14 1.4627(17) . ?
N2 C10 1.4629(17) . ?
N3 C13 1.4607(17) . ?
N3 C12 1.4638(17) . ?
N3 C15 1.4667(17) . ?
N4 C17 1.4168(17) . ?
N4 C16 1.4673(18) . ?
N4 H1N4 0.918(18) . ?
C1 C2 1.4061(19) . ?
C1 C6 1.4144(18) . ?
C2 C3 1.3908(19) . ?
C2 C7 1.5046(18) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3921(19) . ?
C5 H5 0.9500 . ?
C6 C8 1.5007(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5219(19) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5124(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5115(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5173(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.4067(18) . ?
C17 C22 1.4128(18) . ?
C18 C19 1.3897(19) . ?
C18 C23 1.5057(18) . ?
C19 C20 1.3843(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3875(19) . ?
C21 H21 0.9500 . ?
C22 C24 1.5055(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C1 N1 C9 119.64(11) . . ?
C1 N1 H1N1 110.8(10) . . ?
C9 N1 H1N1 106.2(10) . . ?
C11 N2 C14 108.74(10) . . ?
C11 N2 C10 111.41(10) . . ?
C14 N2 C10 111.94(11) . . ?
C13 N3 C12 109.00(10) . . ?
C13 N3 C15 109.98(10) . . ?
C12 N3 C15 111.11(11) . . ?
C17 N4 C16 118.38(11) . . ?
C17 N4 H1N4 110.6(10) . . ?
C16 N4 H1N4 106.2(10) . . ?
C2 C1 C6 119.64(12) . . ?
C2 C1 N1 120.77(11) . . ?
C6 C1 N1 119.50(12) . . ?
C3 C2 C1 119.19(12) . . ?
C3 C2 C7 118.98(12) . . ?
C1 C2 C7 121.78(12) . . ?
C4 C3 C2 121.69(13) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.95(12) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.61(12) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.90(12) . . ?
C5 C6 C8 120.21(12) . . ?
C1 C6 C8 120.88(12) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.99(11) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 112.63(10) . . ?
N2 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 111.03(10) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C11 111.11(11) . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 C14 111.55(10) . . ?
N3 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N2 C14 C13 110.33(11) . . ?
N2 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 113.15(11) . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N4 C16 C15 109.17(11) . . ?
N4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C22 119.71(12) . . ?
C18 C17 N4 120.34(11) . . ?
C22 C17 N4 119.87(12) . . ?
C19 C18 C17 118.99(12) . . ?
C19 C18 C23 119.22(12) . . ?
C17 C18 C23 121.74(12) . . ?
C20 C19 C18 121.65(12) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.98(12) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.52(12) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.08(12) . . ?
C21 C22 C24 120.39(12) . . ?
C17 C22 C24 120.53(12) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 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 . . ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO7251_1nSnHMDS
_database_code_depnum_ccdc_archive 'CCDC 2026442'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-09-24 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         'C38 H76 N6 Si4 Sn2'
_chemical_formula_sum            'C38 H76 N6 Si4 Sn2'
_chemical_formula_weight         966.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.02620(10)
_cell_length_b                   16.2087(2)
_cell_length_c                   33.3195(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.394(1)
_cell_angle_gamma                90
_cell_volume                     6991.24(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    46347
_cell_measurement_theta_min      3.525
_cell_measurement_theta_max      72.662

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             3012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    9.748
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46347
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         72.662
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13491
_reflns_number_gt                12581
_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 1.171.38.43 (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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0277P)²+2.5316P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13491
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Sn1A Sn 1.18455(2) 0.56222(2) 0.43009(2) 0.01486(4) Uani 1 1 d . . . . .
Sn2A Sn 0.83092(2) 0.45471(2) 0.24337(2) 0.01342(4) Uani 1 1 d . . . . .
Si1A Si 1.33980(4) 0.65520(4) 0.37628(2) 0.02505(13) Uani 1 1 d . . . . .
Si2A Si 1.13447(4) 0.74121(3) 0.37476(2) 0.01977(11) Uani 1 1 d . . . . .
Si3A Si 0.75473(4) 0.29076(3) 0.30232(2) 0.01741(11) Uani 1 1 d . . . . .
Si4A Si 0.61032(4) 0.42947(3) 0.27899(2) 0.01685(11) Uani 1 1 d . . . . .
N1A N 1.21812(13) 0.61567(10) 0.49713(5) 0.0189(3) Uani 1 1 d . . . . .
N2A N 1.02839(13) 0.58308(10) 0.44459(5) 0.0174(3) Uani 1 1 d . . . . .
N3A N 1.22118(13) 0.66679(10) 0.39452(5) 0.0191(3) Uani 1 1 d . . . . .
N4A N 0.96062(12) 0.37195(10) 0.24607(5) 0.0164(3) Uani 1 1 d . . . . .
N5A N 0.79778(13) 0.38329(10) 0.18133(5) 0.0181(3) Uani 1 1 d . . . . .
N6A N 0.72898(12) 0.38231(10) 0.27542(5) 0.0146(3) Uani 1 1 d . . . . .
C1A C 1.12185(17) 0.58769(14) 0.51299(6) 0.0234(4) Uani 1 1 d . . . . .
H1AA H 1.119110 0.610942 0.540328 0.028 Uiso 1 1 calc R U . . .
H1AB H 1.122765 0.526806 0.515353 0.028 Uiso 1 1 calc R U . . .
C2A C 1.02629(16) 0.61397(13) 0.48592(6) 0.0216(4) Uani 1 1 d . . . . .
H2AA H 0.964074 0.592566 0.496998 0.026 Uiso 1 1 calc R U . . .
H2AB H 1.021991 0.674951 0.485421 0.026 Uiso 1 1 calc R U . . .
C3A C 0.93407(15) 0.58715(12) 0.42032(6) 0.0175(4) Uani 1 1 d . . . . .
C4A C 0.85059(16) 0.63282(13) 0.43221(6) 0.0230(4) Uani 1 1 d . . . . .
H4AA H 0.859980 0.661764 0.457139 0.028 Uiso 1 1 calc R U . . .
C5A C 0.75546(17) 0.63746(13) 0.40922(6) 0.0250(4) Uani 1 1 d . . . . .
H5AA H 0.701364 0.669075 0.418470 0.030 Uiso 1 1 calc R U . . .
C6A C 0.73925(16) 0.59602(13) 0.37276(6) 0.0232(4) Uani 1 1 d . . . . .
H6AA H 0.674510 0.599038 0.356593 0.028 Uiso 1 1 calc R U . . .
C7A C 0.81986(16) 0.54991(12) 0.36036(6) 0.0189(4) Uani 1 1 d . . . . .
H7AA H 0.808533 0.520839 0.335499 0.023 Uiso 1 1 calc R U . . .
C8A C 0.91629(15) 0.54435(12) 0.38264(6) 0.0165(4) Uani 1 1 d . . . . .
C9A C 1.00314(15) 0.49539(12) 0.36728(5) 0.0164(4) Uani 1 1 d . . . . .
H9AA H 1.020852 0.448997 0.386113 0.020 Uiso 1 1 calc R U . . .
H9AB H 1.064704 0.531443 0.368160 0.020 Uiso 1 1 calc R U . . .
C10A C 0.98110(15) 0.46016(12) 0.32437(5) 0.0161(4) Uani 1 1 d . . . . .
H10A H 0.923314 0.420421 0.324105 0.019 Uiso 1 1 calc R U . . .
H10B H 0.957534 0.505879 0.305898 0.019 Uiso 1 1 calc R U . . .
C11A C 1.07076(15) 0.41715(12) 0.30763(6) 0.0156(4) Uani 1 1 d . . . . .
C12A C 1.16827(16) 0.41749(13) 0.32902(6) 0.0210(4) Uani 1 1 d . . . . .
H12A H 1.176837 0.443282 0.354780 0.025 Uiso 1 1 calc R U . . .
C13A C 1.25423(16) 0.38192(13) 0.31465(7) 0.0247(4) Uani 1 1 d . . . . .
H13A H 1.320159 0.383961 0.330008 0.030 Uiso 1 1 calc R U . . .
C14A C 1.24103(16) 0.34365(13) 0.27751(7) 0.0238(4) Uani 1 1 d . . . . .
H14A H 1.298567 0.319040 0.266980 0.029 Uiso 1 1 calc R U . . .
C15A C 1.14448(16) 0.34078(13) 0.25539(6) 0.0203(4) Uani 1 1 d . . . . .
H15A H 1.137415 0.313284 0.230051 0.024 Uiso 1 1 calc R U . . .
C16A C 1.05599(15) 0.37723(12) 0.26910(6) 0.0159(4) Uani 1 1 d . . . . .
C17A C 0.95703(16) 0.31429(13) 0.21209(6) 0.0200(4) Uani 1 1 d . . . . .
H17A H 0.985076 0.260253 0.221855 0.024 Uiso 1 1 calc R U . . .
H17B H 1.000968 0.335439 0.191967 0.024 Uiso 1 1 calc R U . . .
C18A C 0.84741(16) 0.30293(12) 0.19211(6) 0.0198(4) Uani 1 1 d . . . . .
H18A H 0.848529 0.269135 0.167407 0.024 Uiso 1 1 calc R U . . .
H18B H 0.806383 0.272992 0.210732 0.024 Uiso 1 1 calc R U . . .
C19A C 1.30878(18) 0.56633(14) 0.51522(6) 0.0254(5) Uani 1 1 d . . . . .
H19A H 1.370123 0.583057 0.502126 0.031 Uiso 1 1 calc R U . . .
H19B H 1.295367 0.507420 0.508763 0.031 Uiso 1 1 calc R U . . .
C20A C 1.33460(19) 0.57459(16) 0.56076(6) 0.0319(5) Uani 1 1 d . . . . .
H20A H 1.394203 0.539707 0.569746 0.048 Uiso 1 1 calc R U . . .
H20B H 1.275101 0.557136 0.574245 0.048 Uiso 1 1 calc R U . . .
H20C H 1.351116 0.632247 0.567576 0.048 Uiso 1 1 calc R U . . .
C21A C 1.23220(17) 0.70590(13) 0.50425(6) 0.0237(4) Uani 1 1 d . . . . .
H21A H 1.233111 0.716799 0.533523 0.028 Uiso 1 1 calc R U . . .
H21B H 1.171947 0.735272 0.490194 0.028 Uiso 1 1 calc R U . . .
C22A C 1.32944(19) 0.74112(15) 0.49019(7) 0.0318(5) Uani 1 1 d . . . . .
H22A H 1.330570 0.801036 0.494142 0.048 Uiso 1 1 calc R U . . .
H22B H 1.330924 0.728680 0.461479 0.048 Uiso 1 1 calc R U . . .
H22C H 1.389925 0.716476 0.505835 0.048 Uiso 1 1 calc R U . . .
C23A C 0.85143(18) 0.42951(14) 0.15095(6) 0.0255(5) Uani 1 1 d . . . . .
H23A H 0.925199 0.435293 0.161481 0.031 Uiso 1 1 calc R U . . .
H23B H 0.821681 0.485702 0.148199 0.031 Uiso 1 1 calc R U . . .
C24A C 0.8449(2) 0.39045(15) 0.10915(6) 0.0318(5) Uani 1 1 d . . . . .
H24A H 0.886938 0.422392 0.092072 0.048 Uiso 1 1 calc R U . . .
H24B H 0.772882 0.390161 0.096978 0.048 Uiso 1 1 calc R U . . .
H24C H 0.870784 0.333683 0.111500 0.048 Uiso 1 1 calc R U . . .
C25A C 0.68661(16) 0.36964(14) 0.16770(6) 0.0251(5) Uani 1 1 d . . . . .
H25A H 0.653362 0.344784 0.190118 0.030 Uiso 1 1 calc R U . . .
H25B H 0.680487 0.329741 0.145058 0.030 Uiso 1 1 calc R U . . .
C26A C 0.62907(19) 0.44808(15) 0.15406(7) 0.0324(5) Uani 1 1 d . . . . .
H26A H 0.554837 0.436572 0.149397 0.049 Uiso 1 1 calc R U . . .
H26B H 0.653334 0.467834 0.128964 0.049 Uiso 1 1 calc R U . . .
H26C H 0.641918 0.490411 0.175013 0.049 Uiso 1 1 calc R U . . .
C27A C 1.4168(2) 0.56681(19) 0.40098(8) 0.0438(7) Uani 1 1 d . . . . .
H27A H 1.381339 0.514718 0.393692 0.066 Uiso 1 1 calc R U . . .
H27B H 1.423503 0.573722 0.430379 0.066 Uiso 1 1 calc R U . . .
H27C H 1.485621 0.566029 0.391727 0.066 Uiso 1 1 calc R U . . .
C28A C 1.32692(19) 0.63356(17) 0.32061(7) 0.0345(5) Uani 1 1 d . . . . .
H28A H 1.286854 0.677712 0.306159 0.052 Uiso 1 1 calc R U . . .
H28B H 1.291463 0.580738 0.315205 0.052 Uiso 1 1 calc R U . . .
H28C H 1.395722 0.630945 0.311402 0.052 Uiso 1 1 calc R U . . .
C29A C 1.42867(19) 0.74611(19) 0.38566(7) 0.0434(7) Uani 1 1 d . . . . .
H29A H 1.398730 0.793969 0.370655 0.065 Uiso 1 1 calc R U . . .
H29B H 1.495841 0.732975 0.376611 0.065 Uiso 1 1 calc R U . . .
H29C H 1.437808 0.758800 0.414590 0.065 Uiso 1 1 calc R U . . .
C30A C 1.19849(19) 0.83103(14) 0.35183(7) 0.0312(5) Uani 1 1 d . . . . .
H30A H 1.243734 0.859575 0.372861 0.047 Uiso 1 1 calc R U . . .
H30B H 1.145569 0.869348 0.339783 0.047 Uiso 1 1 calc R U . . .
H30C H 1.239502 0.810954 0.330907 0.047 Uiso 1 1 calc R U . . .
C31A C 1.06048(19) 0.78750(14) 0.41413(7) 0.0306(5) Uani 1 1 d . . . . .
H31A H 1.022308 0.744049 0.426548 0.046 Uiso 1 1 calc R U . . .
H31B H 1.011792 0.828558 0.401592 0.046 Uiso 1 1 calc R U . . .
H31C H 1.108533 0.814174 0.434878 0.046 Uiso 1 1 calc R U . . .
C32A C 1.04004(17) 0.69957(14) 0.33306(6) 0.0276(5) Uani 1 1 d . . . . .
H32A H 0.990131 0.663765 0.344516 0.041 Uiso 1 1 calc R U . . .
H32B H 1.077181 0.667738 0.314257 0.041 Uiso 1 1 calc R U . . .
H32C H 1.003471 0.745456 0.318624 0.041 Uiso 1 1 calc R U . . .
C33A C 0.87630(17) 0.23351(13) 0.29551(6) 0.0253(5) Uani 1 1 d . . . . .
H33A H 0.875917 0.217722 0.267097 0.038 Uiso 1 1 calc R U . . .
H33B H 0.880628 0.183831 0.312377 0.038 Uiso 1 1 calc R U . . .
H33C H 0.936027 0.268977 0.303475 0.038 Uiso 1 1 calc R U . . .
C34A C 0.76718(18) 0.30770(14) 0.35857(6) 0.0265(5) Uani 1 1 d . . . . .
H34A H 0.698230 0.310577 0.367635 0.040 Uiso 1 1 calc R U . . .
H34B H 0.804047 0.359501 0.365153 0.040 Uiso 1 1 calc R U . . .
H34C H 0.805730 0.261823 0.372198 0.040 Uiso 1 1 calc R U . . .
C35A C 0.64841(18) 0.21453(14) 0.28798(7) 0.0290(5) Uani 1 1 d . . . . .
H35A H 0.641743 0.205414 0.258733 0.043 Uiso 1 1 calc R U . . .
H35B H 0.583219 0.236192 0.295754 0.043 Uiso 1 1 calc R U . . .
H35C H 0.664774 0.162196 0.301983 0.043 Uiso 1 1 calc R U . . .
C36A C 0.56267(16) 0.42155(14) 0.32994(6) 0.0243(4) Uani 1 1 d . . . . .
H36A H 0.548239 0.363681 0.335720 0.036 Uiso 1 1 calc R U . . .
H36B H 0.499309 0.454074 0.330144 0.036 Uiso 1 1 calc R U . . .
H36C H 0.615571 0.442772 0.350579 0.036 Uiso 1 1 calc R U . . .
C37A C 0.50152(16) 0.38743(15) 0.24302(6) 0.0265(5) Uani 1 1 d . . . . .
H37A H 0.498060 0.327399 0.246104 0.040 Uiso 1 1 calc R U . . .
H37B H 0.513534 0.400850 0.215250 0.040 Uiso 1 1 calc R U . . .
H37C H 0.436207 0.412122 0.248954 0.040 Uiso 1 1 calc R U . . .
C38A C 0.61429(16) 0.54307(13) 0.26773(6) 0.0224(4) Uani 1 1 d . . . . .
H38A H 0.671249 0.568698 0.285037 0.034 Uiso 1 1 calc R U . . .
H38B H 0.548853 0.568547 0.272956 0.034 Uiso 1 1 calc R U . . .
H38C H 0.624817 0.551144 0.239329 0.034 Uiso 1 1 calc R U . . .
Sn1B Sn 0.33005(2) 0.05212(2) 0.40409(2) 0.01479(4) Uani 1 1 d . . . . .
Si1B Si 0.31483(5) 0.23869(3) 0.45619(2) 0.02098(12) Uani 1 1 d . . . . .
Si2B Si 0.12960(4) 0.13383(4) 0.43943(2) 0.02421(12) Uani 1 1 d . . . . .
N1B N 0.31151(13) 0.10835(10) 0.33842(5) 0.0186(3) Uani 1 1 d . . . . .
N2B N 0.48107(13) 0.10631(10) 0.40133(5) 0.0175(3) Uani 1 1 d . . . . .
N3B N 0.25745(13) 0.15329(10) 0.43153(5) 0.0182(3) Uani 1 1 d . . . . .
C1B C 0.38174(16) 0.17980(12) 0.34478(6) 0.0198(4) Uani 1 1 d . . . . .
H1BA H 0.351075 0.220988 0.361863 0.024 Uiso 1 1 calc R U . . .
H1BB H 0.389120 0.205947 0.318401 0.024 Uiso 1 1 calc R U . . .
C2B C 0.48771(16) 0.15545(13) 0.36480(6) 0.0201(4) Uani 1 1 d . . . . .
H2BA H 0.524104 0.123184 0.345489 0.024 Uiso 1 1 calc R U . . .
H2BB H 0.528622 0.205871 0.371917 0.024 Uiso 1 1 calc R U . . .
C3B C 0.57641(15) 0.09081(12) 0.42329(6) 0.0160(4) Uani 1 1 d . . . . .
C4B C 0.66911(16) 0.11857(13) 0.40950(6) 0.0209(4) Uani 1 1 d . . . . .
H4BA H 0.665255 0.148332 0.384811 0.025 Uiso 1 1 calc R U . . .
C5B C 0.76526(16) 0.10426(14) 0.43040(7) 0.0251(4) Uani 1 1 d . . . . .
H5BA H 0.825480 0.123889 0.419818 0.030 Uiso 1 1 calc R U . . .
C6B C 0.77442(16) 0.06182(14) 0.46640(6) 0.0240(4) Uani 1 1 d . . . . .
H6BA H 0.840241 0.051860 0.480904 0.029 Uiso 1 1 calc R U . . .
C7B C 0.68452(16) 0.03391(13) 0.48097(6) 0.0200(4) Uani 1 1 d . . . . .
H7BA H 0.690407 0.004568 0.505803 0.024 Uiso 1 1 calc R U . . .
C8B C 0.58657(15) 0.04698(11) 0.46086(6) 0.0152(4) Uani 1 1 d . . . . .
C9B C 0.49192(14) 0.01373(12) 0.47791(5) 0.0157(4) Uani 1 1 d . . . . .
H9BA H 0.465438 -0.033883 0.461251 0.019 Uiso 1 1 calc R U . . .
H9BB H 0.437840 0.056911 0.475172 0.019 Uiso 1 1 calc R U . . .
C10B C 0.35028(19) 0.04495(13) 0.31128(6) 0.0264(5) Uani 1 1 d . . . . .
H10C H 0.300288 -0.001243 0.308326 0.032 Uiso 1 1 calc R U . . .
H10D H 0.416474 0.022829 0.324448 0.032 Uiso 1 1 calc R U . . .
C11B C 0.3672(2) 0.07578(16) 0.26934(7) 0.0392(6) Uani 1 1 d . . . . .
H11A H 0.384263 0.029078 0.252618 0.059 Uiso 1 1 calc R U . . .
H11B H 0.424152 0.115603 0.271531 0.059 Uiso 1 1 calc R U . . .
H11C H 0.304048 0.102494 0.256879 0.059 Uiso 1 1 calc R U . . .
C12B C 0.20647(17) 0.13984(13) 0.32374(6) 0.0245(4) Uani 1 1 d . . . . .
H12B H 0.211738 0.175687 0.300004 0.029 Uiso 1 1 calc R U . . .
H12C H 0.181489 0.174332 0.345174 0.029 Uiso 1 1 calc R U . . .
C13B C 0.12747(19) 0.07308(15) 0.31208(8) 0.0353(6) Uani 1 1 d . . . . .
H13B H 0.058233 0.097497 0.308402 0.053 Uiso 1 1 calc R U . . .
H13C H 0.130664 0.031409 0.333496 0.053 Uiso 1 1 calc R U . . .
H13D H 0.142371 0.047130 0.286807 0.053 Uiso 1 1 calc R U . . .
C14B C 0.42275(19) 0.29045(15) 0.43316(7) 0.0334(5) Uani 1 1 d . . . . .
H14B H 0.479032 0.250966 0.431356 0.050 Uiso 1 1 calc R U . . .
H14C H 0.448202 0.337278 0.450024 0.050 Uiso 1 1 calc R U . . .
H14D H 0.397475 0.310170 0.406048 0.050 Uiso 1 1 calc R U . . .
C15B C 0.3696(2) 0.21405(16) 0.50920(7) 0.0368(6) Uani 1 1 d . . . . .
H15B H 0.430083 0.178232 0.508709 0.055 Uiso 1 1 calc R U . . .
H15C H 0.317266 0.185738 0.523094 0.055 Uiso 1 1 calc R U . . .
H15D H 0.390180 0.265269 0.523519 0.055 Uiso 1 1 calc R U . . .
C16B C 0.2194(2) 0.32484(15) 0.45808(8) 0.0404(6) Uani 1 1 d . . . . .
H16A H 0.157307 0.304049 0.468825 0.061 Uiso 1 1 calc R U . . .
H16B H 0.200760 0.346580 0.430794 0.061 Uiso 1 1 calc R U . . .
H16C H 0.250246 0.368912 0.475601 0.061 Uiso 1 1 calc R U . . .
C17B C 0.10367(19) 0.14447(15) 0.49349(7) 0.0340(5) Uani 1 1 d . . . . .
H17C H 0.145880 0.104590 0.510152 0.051 Uiso 1 1 calc R U . . .
H17D H 0.030391 0.133865 0.495595 0.051 Uiso 1 1 calc R U . . .
H17E H 0.121184 0.200509 0.502948 0.051 Uiso 1 1 calc R U . . .
C18B C 0.03699(19) 0.20239(19) 0.40736(9) 0.0445(7) Uani 1 1 d . . . . .
H18C H 0.072356 0.253300 0.400966 0.067 Uiso 1 1 calc R U . . .
H18D H -0.021756 0.215902 0.422146 0.067 Uiso 1 1 calc R U . . .
H18E H 0.012170 0.173646 0.382263 0.067 Uiso 1 1 calc R U . . .
C19B C 0.08963(19) 0.02472(16) 0.42670(8) 0.0365(6) Uani 1 1 d . . . . .
H19C H 0.134339 -0.013431 0.443444 0.055 Uiso 1 1 calc R U . . .
H19D H 0.095965 0.014114 0.398127 0.055 Uiso 1 1 calc R U . . .
H19E H 0.017745 0.016569 0.431895 0.055 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
Sn1A N3A 2.1520(16) . ?
Sn1A N2A 2.1689(17) . ?
Sn1A N1A 2.3904(15) . ?
Sn2A N6A 2.1441(15) . ?
Sn2A N4A 2.1513(16) . ?
Sn2A N5A 2.3666(16) . ?
Si1A N3A 1.7325(18) . ?
Si1A C28A 1.877(2) . ?
Si1A C29A 1.878(3) . ?
Si1A C27A 1.885(3) . ?
Si2A N3A 1.7316(17) . ?
Si2A C31A 1.869(2) . ?
Si2A C32A 1.876(2) . ?
Si2A C30A 1.882(2) . ?
Si3A N6A 1.7466(16) . ?
Si3A C33A 1.871(2) . ?
Si3A C35A 1.878(2) . ?
Si3A C34A 1.883(2) . ?
Si4A N6A 1.7401(16) . ?
Si4A C36A 1.876(2) . ?
Si4A C37A 1.879(2) . ?
Si4A C38A 1.881(2) . ?
N1A C1A 1.485(3) . ?
N1A C21A 1.490(3) . ?
N1A C19A 1.496(3) . ?
N2A C3A 1.395(3) . ?
N2A C2A 1.468(2) . ?
N4A C16A 1.388(2) . ?
N4A C17A 1.465(2) . ?
N5A C18A 1.481(3) . ?
N5A C25A 1.485(3) . ?
N5A C23A 1.494(3) . ?
C1A C2A 1.515(3) . ?
C3A C4A 1.408(3) . ?
C3A C8A 1.431(3) . ?
C4A C5A 1.384(3) . ?
C5A C6A 1.384(3) . ?
C6A C7A 1.389(3) . ?
C7A C8A 1.389(3) . ?
C8A C9A 1.517(3) . ?
C9A C10A 1.537(2) . ?
C10A C11A 1.519(3) . ?
C11A C12A 1.386(3) . ?
C11A C16A 1.431(3) . ?
C12A C13A 1.391(3) . ?
C13A C14A 1.378(3) . ?
C14A C15A 1.386(3) . ?
C15A C16A 1.416(3) . ?
C17A C18A 1.518(3) . ?
C19A C20A 1.523(3) . ?
C21A C22A 1.511(3) . ?
C23A C24A 1.524(3) . ?
C25A C26A 1.520(3) . ?
Sn1B N3B 2.1474(17) . ?
Sn1B N2B 2.1657(16) . ?
Sn1B N1B 2.3578(16) . ?
Si1B N3B 1.7360(17) . ?
Si1B C15B 1.873(2) . ?
Si1B C14B 1.873(2) . ?
Si1B C16B 1.875(2) . ?
Si2B N3B 1.7436(17) . ?
Si2B C17B 1.877(2) . ?
Si2B C19B 1.879(3) . ?
Si2B C18B 1.883(3) . ?
N1B C1B 1.476(3) . ?
N1B C12B 1.491(3) . ?
N1B C10B 1.493(3) . ?
N2B C3B 1.392(2) . ?
N2B C2B 1.465(2) . ?
C1B C2B 1.517(3) . ?
C3B C4B 1.413(3) . ?
C3B C8B 1.433(3) . ?
C4B C5B 1.383(3) . ?
C5B C6B 1.376(3) . ?
C6B C7B 1.392(3) . ?
C7B C8B 1.390(3) . ?
C8B C9B 1.513(3) . ?
C9B C9B 1.530(3) 3_656 ?
C10B C11B 1.523(3) . ?
C12B C13B 1.514(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Sn1A N2A 105.72(6) . . ?
N3A Sn1A N1A 101.57(6) . . ?
N2A Sn1A N1A 79.27(6) . . ?
N6A Sn2A N4A 99.49(6) . . ?
N6A Sn2A N5A 96.00(6) . . ?
N4A Sn2A N5A 78.33(6) . . ?
N3A Si1A C28A 112.45(10) . . ?
N3A Si1A C29A 114.45(11) . . ?
C28A Si1A C29A 107.25(11) . . ?
N3A Si1A C27A 112.42(10) . . ?
C28A Si1A C27A 105.92(12) . . ?
C29A Si1A C27A 103.62(14) . . ?
N3A Si2A C31A 112.23(9) . . ?
N3A Si2A C32A 112.15(9) . . ?
C31A Si2A C32A 108.50(11) . . ?
N3A Si2A C30A 113.18(10) . . ?
C31A Si2A C30A 105.12(11) . . ?
C32A Si2A C30A 105.15(10) . . ?
N6A Si3A C33A 118.42(9) . . ?
N6A Si3A C35A 109.54(9) . . ?
C33A Si3A C35A 104.66(10) . . ?
N6A Si3A C34A 112.15(9) . . ?
C33A Si3A C34A 102.29(10) . . ?
C35A Si3A C34A 109.17(10) . . ?
N6A Si4A C36A 114.70(9) . . ?
N6A Si4A C37A 114.19(9) . . ?
C36A Si4A C37A 104.50(10) . . ?
N6A Si4A C38A 111.84(9) . . ?
C36A Si4A C38A 105.47(10) . . ?
C37A Si4A C38A 105.26(10) . . ?
C1A N1A C21A 109.70(16) . . ?
C1A N1A C19A 110.69(16) . . ?
C21A N1A C19A 112.51(16) . . ?
C1A N1A Sn1A 98.51(11) . . ?
C21A N1A Sn1A 120.73(12) . . ?
C19A N1A Sn1A 103.70(11) . . ?
C3A N2A C2A 114.84(16) . . ?
C3A N2A Sn1A 131.72(12) . . ?
C2A N2A Sn1A 112.21(12) . . ?
Si2A N3A Si1A 120.78(10) . . ?
Si2A N3A Sn1A 125.65(9) . . ?
Si1A N3A Sn1A 111.64(9) . . ?
C16A N4A C17A 114.59(15) . . ?
C16A N4A Sn2A 129.42(12) . . ?
C17A N4A Sn2A 114.08(12) . . ?
C18A N5A C25A 109.12(16) . . ?
C18A N5A C23A 112.39(16) . . ?
C25A N5A C23A 112.42(16) . . ?
C18A N5A Sn2A 100.73(11) . . ?
C25A N5A Sn2A 114.64(12) . . ?
C23A N5A Sn2A 107.03(12) . . ?
Si4A N6A Si3A 117.35(9) . . ?
Si4A N6A Sn2A 113.44(8) . . ?
Si3A N6A Sn2A 128.78(8) . . ?
N1A C1A C2A 111.88(16) . . ?
N2A C2A C1A 111.27(17) . . ?
N2A C3A C4A 121.31(17) . . ?
N2A C3A C8A 122.12(18) . . ?
C4A C3A C8A 116.55(18) . . ?
C5A C4A C3A 123.00(18) . . ?
C6A C5A C4A 119.9(2) . . ?
C5A C6A C7A 118.42(19) . . ?
C6A C7A C8A 122.99(18) . . ?
C7A C8A C3A 119.08(18) . . ?
C7A C8A C9A 121.18(17) . . ?
C3A C8A C9A 119.73(17) . . ?
C8A C9A C10A 116.06(16) . . ?
C11A C10A C9A 116.15(16) . . ?
C12A C11A C16A 119.15(18) . . ?
C12A C11A C10A 120.51(17) . . ?
C16A C11A C10A 120.33(17) . . ?
C11A C12A C13A 123.25(19) . . ?
C14A C13A C12A 118.10(19) . . ?
C13A C14A C15A 120.52(19) . . ?
C14A C15A C16A 122.53(19) . . ?
N4A C16A C15A 120.45(17) . . ?
N4A C16A C11A 123.11(17) . . ?
C15A C16A C11A 116.43(18) . . ?
N4A C17A C18A 111.35(16) . . ?
N5A C18A C17A 111.32(16) . . ?
N1A C19A C20A 115.54(18) . . ?
N1A C21A C22A 114.47(18) . . ?
N5A C23A C24A 115.36(18) . . ?
N5A C25A C26A 113.48(18) . . ?
N3B Sn1B N2B 98.83(6) . . ?
N3B Sn1B N1B 95.48(6) . . ?
N2B Sn1B N1B 78.67(6) . . ?
N3B Si1B C15B 112.03(10) . . ?
N3B Si1B C14B 117.80(9) . . ?
C15B Si1B C14B 104.91(12) . . ?
N3B Si1B C16B 110.95(11) . . ?
C15B Si1B C16B 108.16(12) . . ?
C14B Si1B C16B 102.17(12) . . ?
N3B Si2B C17B 113.91(10) . . ?
N3B Si2B C19B 112.43(10) . . ?
C17B Si2B C19B 103.19(11) . . ?
N3B Si2B C18B 111.71(10) . . ?
C17B Si2B C18B 108.54(12) . . ?
C19B Si2B C18B 106.47(13) . . ?
C1B N1B C12B 108.06(16) . . ?
C1B N1B C10B 112.38(17) . . ?
C12B N1B C10B 113.39(16) . . ?
C1B N1B Sn1B 99.91(11) . . ?
C12B N1B Sn1B 115.60(13) . . ?
C10B N1B Sn1B 106.81(12) . . ?
C3B N2B C2B 113.76(16) . . ?
C3B N2B Sn1B 131.75(13) . . ?
C2B N2B Sn1B 113.18(12) . . ?
Si1B N3B Si2B 116.16(10) . . ?
Si1B N3B Sn1B 128.58(9) . . ?
Si2B N3B Sn1B 113.55(9) . . ?
N1B C1B C2B 112.21(16) . . ?
N2B C2B C1B 111.82(16) . . ?
N2B C3B C4B 121.09(17) . . ?
N2B C3B C8B 122.60(17) . . ?
C4B C3B C8B 116.30(17) . . ?
C5B C4B C3B 122.80(18) . . ?
C6B C5B C4B 120.56(19) . . ?
C5B C6B C7B 118.14(19) . . ?
C8B C7B C6B 123.03(18) . . ?
C7B C8B C3B 119.17(18) . . ?
C7B C8B C9B 120.50(17) . . ?
C3B C8B C9B 120.32(17) . . ?
C8B C9B C9B 115.74(19) . 3_656 ?
N1B C10B C11B 115.02(18) . . ?
N1B C12B C13B 114.35(18) . . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.062

