# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_evb219
_database_code_depnum_ccdc_archive 'CCDC 2073561'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H54 Mg N2 O'
_chemical_formula_weight         591.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7108(2)
_cell_length_b                   19.4049(3)
_cell_length_c                   17.7729(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.699(2)
_cell_angle_gamma                90
_cell_volume                     3538.17(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    21466
_cell_measurement_theta_max      28.8278
_cell_measurement_theta_min      3.1774


_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.61607
_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53508
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_max         28.891
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8703
_reflns_number_gt                6595
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0451P)²+1.1737P] 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         8703
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.19333(4) 0.25377(2) 0.50250(2) 0.02057(10) Uani 1 1 d . . . . .
O1 O 0.19000(9) 0.26757(5) 0.61683(5) 0.0299(2) Uani 1 1 d . . . . .
N1 N 0.32583(10) 0.32431(5) 0.48704(6) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.31613(10) 0.17144(5) 0.50965(6) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.55103(14) 0.36708(7) 0.51787(9) 0.0315(3) Uani 1 1 d . . . . .
H1A H 0.542259 0.383559 0.464475 0.047 Uiso 1 1 calc R U . . .
H1B H 0.639098 0.348819 0.540780 0.047 Uiso 1 1 calc R U . . .
H1C H 0.535760 0.405340 0.550115 0.047 Uiso 1 1 calc R U . . .
C2 C 0.45255(12) 0.31096(6) 0.51515(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.50472(13) 0.24572(7) 0.54200(7) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.44431(12) 0.18059(6) 0.53305(7) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.53517(14) 0.11894(7) 0.54948(9) 0.0305(3) Uani 1 1 d . . . . .
H5A H 0.518599 0.091196 0.591681 0.046 Uiso 1 1 calc R U . . .
H5B H 0.625778 0.134925 0.565512 0.046 Uiso 1 1 calc R U . . .
H5C H 0.519839 0.090855 0.501856 0.046 Uiso 1 1 calc R U . . .
C6 C 0.28618(12) 0.38929(6) 0.44804(7) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.26956(13) 0.39424(7) 0.36666(7) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.22654(14) 0.45644(7) 0.32883(8) 0.0301(3) Uani 1 1 d . . . . .
H8 H 0.215605 0.460244 0.274019 0.036 Uiso 1 1 calc R U . . .
C9 C 0.19952(14) 0.51254(7) 0.36903(8) 0.0314(3) Uani 1 1 d . . . . .
H9 H 0.170881 0.554593 0.342255 0.038 Uiso 1 1 calc R U . . .
C10 C 0.21442(14) 0.50709(7) 0.44852(8) 0.0294(3) Uani 1 1 d . . . . .
H10 H 0.195035 0.545694 0.476069 0.035 Uiso 1 1 calc R U . . .
C11 C 0.25733(13) 0.44612(7) 0.48932(7) 0.0244(3) Uani 1 1 d . . . . .
C12 C 0.38453(19) 0.35059(9) 0.26983(10) 0.0493(4) Uani 1 1 d . . . . .
H12A H 0.344437 0.385313 0.230217 0.074 Uiso 1 1 calc R U . . .
H12B H 0.402437 0.308820 0.243707 0.074 Uiso 1 1 calc R U . . .
H12C H 0.466313 0.368695 0.304514 0.074 Uiso 1 1 calc R U . . .
C13 C 0.29158(15) 0.33333(7) 0.31827(8) 0.0316(3) Uani 1 1 d . . . . .
H13 H 0.331476 0.295262 0.355318 0.038 Uiso 1 1 calc R U . . .
C14 C 0.16060(18) 0.30783(9) 0.26548(9) 0.0459(4) Uani 1 1 d . . . . .
H14A H 0.106549 0.291842 0.298095 0.069 Uiso 1 1 calc R U . . .
H14B H 0.175195 0.269727 0.232815 0.069 Uiso 1 1 calc R U . . .
H14C H 0.116092 0.345593 0.231678 0.069 Uiso 1 1 calc R U . . .
C15 C 0.37554(17) 0.49110(8) 0.62410(9) 0.0402(4) Uani 1 1 d . . . . .
H15A H 0.459158 0.478234 0.615920 0.060 Uiso 1 1 calc R U . . .
H15B H 0.381463 0.486909 0.679969 0.060 Uiso 1 1 calc R U . . .
H15C H 0.354556 0.538821 0.607088 0.060 Uiso 1 1 calc R U . . .
C16 C 0.26866(15) 0.44329(7) 0.57627(8) 0.0303(3) Uani 1 1 d . . . . .
H16 H 0.292004 0.395048 0.594796 0.036 Uiso 1 1 calc R U . . .
C17 C 0.13836(18) 0.46095(9) 0.59065(10) 0.0453(4) Uani 1 1 d . . . . .
H17A H 0.115338 0.508809 0.575114 0.068 Uiso 1 1 calc R U . . .
H17B H 0.145660 0.455223 0.646535 0.068 Uiso 1 1 calc R U . . .
H17C H 0.070528 0.430141 0.559517 0.068 Uiso 1 1 calc R U . . .
C18 C 0.26477(12) 0.10290(6) 0.49213(8) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.21994(13) 0.08269(7) 0.41266(8) 0.0265(3) Uani 1 1 d . . . . .
C20 C 0.16886(15) 0.01684(7) 0.39554(9) 0.0351(3) Uani 1 1 d . . . . .
H20 H 0.139897 0.002211 0.342336 0.042 Uiso 1 1 calc R U . . .
C21 C 0.15920(16) -0.02784(8) 0.45405(10) 0.0401(4) Uani 1 1 d . . . . .
H21 H 0.125181 -0.072904 0.441060 0.048 Uiso 1 1 calc R U . . .
C22 C 0.19896(15) -0.00691(7) 0.53113(9) 0.0369(3) Uani 1 1 d . . . . .
H22 H 0.189588 -0.037416 0.570955 0.044 Uiso 1 1 calc R U . . .
C23 C 0.25277(13) 0.05819(7) 0.55207(8) 0.0287(3) Uani 1 1 d . . . . .
C24 C 0.36072(17) 0.13150(10) 0.33322(9) 0.0447(4) Uani 1 1 d . . . . .
H24A H 0.426268 0.147200 0.380829 0.067 Uiso 1 1 calc R U . . .
H24B H 0.360063 0.162480 0.289559 0.067 Uiso 1 1 calc R U . . .
H24C H 0.381959 0.084655 0.320332 0.067 Uiso 1 1 calc R U . . .
C25 C 0.22656(14) 0.13175(7) 0.34713(8) 0.0291(3) Uani 1 1 d . . . . .
H25 H 0.211049 0.179321 0.364134 0.035 Uiso 1 1 calc R U . . .
C26 C 0.12181(17) 0.11731(8) 0.26991(9) 0.0420(4) Uani 1 1 d . . . . .
H26A H 0.139456 0.072922 0.248721 0.063 Uiso 1 1 calc R U . . .
H26B H 0.122698 0.153948 0.232114 0.063 Uiso 1 1 calc R U . . .
H26C H 0.036122 0.115807 0.279381 0.063 Uiso 1 1 calc R U . . .
C27 C 0.17080(17) 0.09226(10) 0.66520(10) 0.0461(4) Uani 1 1 d . . . . .
H27A H 0.115816 0.127057 0.631388 0.069 Uiso 1 1 calc R U . . .
H27B H 0.197404 0.108743 0.719611 0.069 Uiso 1 1 calc R U . . .
H27C H 0.121618 0.049249 0.662051 0.069 Uiso 1 1 calc R U . . .
C28 C 0.29160(15) 0.07940(8) 0.63800(8) 0.0338(3) Uani 1 1 d . . . . .
H28 H 0.340912 0.123725 0.642935 0.041 Uiso 1 1 calc R U . . .
C29 C 0.38044(19) 0.02624(10) 0.69161(11) 0.0536(5) Uani 1 1 d . . . . .
H29A H 0.331168 -0.016164 0.692462 0.080 Uiso 1 1 calc R U . . .
H29B H 0.412157 0.044877 0.744966 0.080 Uiso 1 1 calc R U . . .
H29C H 0.454706 0.016070 0.671616 0.080 Uiso 1 1 calc R U . . .
C30 C -0.00982(13) 0.25515(7) 0.44552(7) 0.0248(3) Uani 1 1 d . . . . .
C31 C -0.08685(14) 0.20074(8) 0.45928(8) 0.0305(3) Uani 1 1 d . . . . .
H31 H -0.044252 0.159538 0.481775 0.037 Uiso 1 1 calc R U . . .
C33 C -0.22164(15) 0.20367(9) 0.44192(8) 0.0362(3) Uani 1 1 d . . . . .
H33 H -0.268824 0.165437 0.453060 0.043 Uiso 1 1 calc R U . . .
C34 C -0.28647(15) 0.26234(9) 0.40844(9) 0.0388(4) Uani 1 1 d . . . . .
H34 H -0.378506 0.265393 0.397383 0.047 Uiso 1 1 calc R U . . .
C35 C -0.21629(15) 0.31668(8) 0.39113(9) 0.0387(4) Uani 1 1 d . . . . .
H35 H -0.260444 0.356810 0.366512 0.046 Uiso 1 1 calc R U . . .
C36 C -0.08096(14) 0.31294(7) 0.40962(8) 0.0312(3) Uani 1 1 d . . . . .
H36 H -0.034912 0.351170 0.397377 0.037 Uiso 1 1 calc R U . . .
C37 C 0.30193(14) 0.27001(8) 0.68601(8) 0.0338(3) Uani 1 1 d . . . . .
H37A H 0.380988 0.284593 0.672015 0.041 Uiso 1 1 calc R U . . .
H37B H 0.318134 0.224298 0.711725 0.041 Uiso 1 1 calc R U . . .
C38 C 0.26636(15) 0.32213(8) 0.73917(8) 0.0361(3) Uani 1 1 d . . . . .
H38A H 0.286233 0.369580 0.725674 0.043 Uiso 1 1 calc R U . . .
H38B H 0.313056 0.312972 0.794971 0.043 Uiso 1 1 calc R U . . .
C39 C 0.11981(16) 0.31140(10) 0.72286(9) 0.0468(4) Uani 1 1 d . . . . .
H39A H 0.101495 0.277862 0.760310 0.056 Uiso 1 1 calc R U . . .
H39B H 0.075892 0.355451 0.727397 0.056 Uiso 1 1 calc R U . . .
C40 C 0.07386(15) 0.28409(9) 0.63995(9) 0.0370(3) Uani 1 1 d . . . . .
H40A H 0.019702 0.242380 0.637779 0.044 Uiso 1 1 calc R U . . .
H40B H 0.021176 0.319271 0.604328 0.044 Uiso 1 1 calc R U . . .
H3 H 0.5966(16) 0.2440(7) 0.5628(8) 0.027(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
Mg1 N1 2.0463(11) . ?
Mg1 N2 2.0499(11) . ?
Mg1 O1 2.0601(10) . ?
Mg1 C30 2.1199(14) . ?
O1 C37 1.4506(17) . ?
O1 C40 1.4535(17) . ?
N1 C2 1.3302(16) . ?
N1 C6 1.4428(15) . ?
N2 C4 1.3271(16) . ?
N2 C18 1.4388(16) . ?
C1 C2 1.5071(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4105(18) . ?
C3 C4 1.4079(18) . ?
C3 H3 0.947(16) . ?
C4 C5 1.5166(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.4071(18) . ?
C6 C7 1.4089(17) . ?
C7 C8 1.3941(18) . ?
C7 C13 1.5195(19) . ?
C8 C9 1.378(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3795(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3946(18) . ?
C10 H10 0.9500 . ?
C11 C16 1.5160(18) . ?
C12 C13 1.529(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.4080(18) . ?
C18 C19 1.4105(18) . ?
C19 C20 1.3889(19) . ?
C19 C25 1.5217(19) . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C28 1.520(2) . ?
C24 C25 1.526(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.535(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C36 1.4022(19) . ?
C30 C31 1.4039(19) . ?
C31 C33 1.388(2) . ?
C31 H31 0.9500 . ?
C33 C34 1.377(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.506(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.526(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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
N1 Mg1 N2 94.14(4) . . ?
N1 Mg1 O1 104.76(4) . . ?
N2 Mg1 O1 103.46(4) . . ?
N1 Mg1 C30 125.71(5) . . ?
N2 Mg1 C30 126.27(5) . . ?
O1 Mg1 C30 99.40(5) . . ?
C37 O1 C40 108.61(10) . . ?
C37 O1 Mg1 126.59(8) . . ?
C40 O1 Mg1 124.49(8) . . ?
C2 N1 C6 118.58(10) . . ?
C2 N1 Mg1 119.44(8) . . ?
C6 N1 Mg1 121.96(8) . . ?
C4 N2 C18 119.22(10) . . ?
C4 N2 Mg1 120.19(8) . . ?
C18 N2 Mg1 120.56(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.34(11) . . ?
N1 C2 C1 120.04(11) . . ?
C3 C2 C1 115.60(11) . . ?
C4 C3 C2 130.02(12) . . ?
C4 C3 H3 113.8(9) . . ?
C2 C3 H3 115.5(9) . . ?
N2 C4 C3 123.77(11) . . ?
N2 C4 C5 120.24(11) . . ?
C3 C4 C5 115.96(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.00(11) . . ?
C11 C6 N1 120.86(11) . . ?
C7 C6 N1 119.05(11) . . ?
C8 C7 C6 118.74(12) . . ?
C8 C7 C13 118.95(11) . . ?
C6 C7 C13 122.26(11) . . ?
C9 C8 C7 121.57(12) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 119.39(12) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 121.43(13) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.86(12) . . ?
C10 C11 C16 118.60(12) . . ?
C6 C11 C16 122.53(11) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C14 109.56(13) . . ?
C7 C13 C12 112.36(12) . . ?
C14 C13 C12 110.89(13) . . ?
C7 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C12 C13 H13 108.0 . . ?
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 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C15 111.89(12) . . ?
C11 C16 C17 110.66(12) . . ?
C15 C16 C17 110.19(13) . . ?
C11 C16 H16 108.0 . . ?
C15 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.50(12) . . ?
C23 C18 N2 121.21(12) . . ?
C19 C18 N2 118.20(11) . . ?
C20 C19 C18 118.33(13) . . ?
C20 C19 C25 120.66(12) . . ?
C18 C19 C25 121.01(12) . . ?
C21 C20 C19 121.53(14) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.77(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.34(14) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.48(13) . . ?
C22 C23 C28 119.10(13) . . ?
C18 C23 C28 122.37(12) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C24 112.03(12) . . ?
C19 C25 C26 112.89(12) . . ?
C24 C25 C26 109.65(12) . . ?
C19 C25 H25 107.3 . . ?
C24 C25 H25 107.3 . . ?
C26 C25 H25 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 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C27 110.51(12) . . ?
C23 C28 C29 112.56(13) . . ?
C27 C28 C29 110.13(13) . . ?
C23 C28 H28 107.8 . . ?
C27 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C30 C31 114.27(12) . . ?
C36 C30 Mg1 125.20(10) . . ?
C31 C30 Mg1 118.76(10) . . ?
C33 C31 C30 123.80(14) . . ?
C33 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C34 C33 C31 119.55(14) . . ?
C34 C33 H33 120.2 . . ?
C31 C33 H33 120.2 . . ?
C33 C34 C35 119.26(14) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.27(14) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C30 122.79(14) . . ?
C35 C36 H36 118.6 . . ?
C30 C36 H36 118.6 . . ?
O1 C37 C38 104.91(12) . . ?
O1 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O1 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 102.77(13) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 105.21(12) . . ?
C40 C39 H39A 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O1 C40 C39 106.74(12) . . ?
O1 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
O1 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -168.47(11) . . . . ?
Mg1 N1 C2 C3 13.04(16) . . . . ?
C6 N1 C2 C1 9.92(17) . . . . ?
Mg1 N1 C2 C1 -168.58(9) . . . . ?
N1 C2 C3 C4 12.8(2) . . . . ?
C1 C2 C3 C4 -165.63(13) . . . . ?
C18 N2 C4 C3 171.58(11) . . . . ?
Mg1 N2 C4 C3 -10.62(16) . . . . ?
C18 N2 C4 C5 -6.49(17) . . . . ?
Mg1 N2 C4 C5 171.32(9) . . . . ?
C2 C3 C4 N2 -14.2(2) . . . . ?
C2 C3 C4 C5 163.89(13) . . . . ?
C2 N1 C6 C11 -94.92(14) . . . . ?
Mg1 N1 C6 C11 83.54(13) . . . . ?
C2 N1 C6 C7 88.57(14) . . . . ?
Mg1 N1 C6 C7 -92.97(12) . . . . ?
C11 C6 C7 C8 1.09(19) . . . . ?
N1 C6 C7 C8 177.63(12) . . . . ?
C11 C6 C7 C13 -176.35(12) . . . . ?
N1 C6 C7 C13 0.19(19) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C13 C7 C8 C9 177.16(13) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C6 0.2(2) . . . . ?
C9 C10 C11 C16 -178.68(13) . . . . ?
C7 C6 C11 C10 -1.01(19) . . . . ?
N1 C6 C11 C10 -177.48(11) . . . . ?
C7 C6 C11 C16 177.82(12) . . . . ?
N1 C6 C11 C16 1.34(19) . . . . ?
C8 C7 C13 C14 -68.98(17) . . . . ?
C6 C7 C13 C14 108.46(15) . . . . ?
C8 C7 C13 C12 54.75(18) . . . . ?
C6 C7 C13 C12 -127.81(14) . . . . ?
C10 C11 C16 C15 -66.72(17) . . . . ?
C6 C11 C16 C15 114.45(14) . . . . ?
C10 C11 C16 C17 56.58(17) . . . . ?
C6 C11 C16 C17 -122.25(14) . . . . ?
C4 N2 C18 C23 82.56(15) . . . . ?
Mg1 N2 C18 C23 -95.23(13) . . . . ?
C4 N2 C18 C19 -100.80(14) . . . . ?
Mg1 N2 C18 C19 81.40(13) . . . . ?
C23 C18 C19 C20 -2.57(19) . . . . ?
N2 C18 C19 C20 -179.23(12) . . . . ?
C23 C18 C19 C25 177.13(12) . . . . ?
N2 C18 C19 C25 0.47(18) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C25 C19 C20 C21 -178.46(14) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C20 C21 C22 C23 -1.9(2) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C21 C22 C23 C28 178.31(14) . . . . ?
C19 C18 C23 C22 1.7(2) . . . . ?
N2 C18 C23 C22 178.25(12) . . . . ?
C19 C18 C23 C28 -175.97(12) . . . . ?
N2 C18 C23 C28 0.6(2) . . . . ?
C20 C19 C25 C24 -97.22(16) . . . . ?
C18 C19 C25 C24 83.09(16) . . . . ?
C20 C19 C25 C26 27.16(19) . . . . ?
C18 C19 C25 C26 -152.53(13) . . . . ?
C22 C23 C28 C27 -71.42(17) . . . . ?
C18 C23 C28 C27 106.23(16) . . . . ?
C22 C23 C28 C29 52.18(19) . . . . ?
C18 C23 C28 C29 -130.17(15) . . . . ?
C36 C30 C31 C33 -2.2(2) . . . . ?
Mg1 C30 C31 C33 163.43(11) . . . . ?
C30 C31 C33 C34 0.7(2) . . . . ?
C31 C33 C34 C35 1.4(2) . . . . ?
C33 C34 C35 C36 -2.0(2) . . . . ?
C34 C35 C36 C30 0.4(2) . . . . ?
C31 C30 C36 C35 1.6(2) . . . . ?
Mg1 C30 C36 C35 -162.94(11) . . . . ?
C40 O1 C37 C38 -29.26(15) . . . . ?
Mg1 O1 C37 C38 144.55(10) . . . . ?
O1 C37 C38 C39 34.50(15) . . . . ?
C37 C38 C39 C40 -27.31(17) . . . . ?
C37 O1 C40 C39 11.54(17) . . . . ?
Mg1 O1 C40 C39 -162.42(10) . . . . ?
C38 C39 C40 O1 10.46(18) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.039

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

data_evb144
_database_code_depnum_ccdc_archive 'CCDC 2073564'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Al N3 O'
_chemical_formula_weight         299.34

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

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

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

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

_cell_length_a                   11.0633(14)
_cell_length_b                   7.7845(10)
_cell_length_c                   19.436(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.884(12)
_cell_angle_gamma                90
_cell_volume                     1638.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    3448
_cell_measurement_theta_min      3.1225
_cell_measurement_theta_max      28.5810


_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.47344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      138(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16818
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3515
_reflns_number_gt                2295
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0324P)²+0.1170P] 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         3515
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.77154(6) 0.62332(9) 0.58048(3) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.76219(13) 0.3947(2) 0.60443(7) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.91581(17) 0.7150(2) 0.63028(9) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.76457(16) 0.6256(2) 0.48572(9) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.63641(17) 0.7249(2) 0.60523(9) 0.0286(5) Uani 1 1 d . . . . .
C1 C 1.0319(2) 0.7068(3) 0.61445(12) 0.0365(6) Uani 1 1 d . . . . .
H1 H 1.053312 0.636280 0.578897 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9262(2) 0.8332(3) 0.68465(11) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.860721 0.866407 0.706677 0.040 Uiso 1 1 calc R U . . .
C3 C 1.0439(2) 0.8949(3) 0.70187(12) 0.0399(7) Uani 1 1 d . . . . .
H3 H 1.074607 0.976824 0.737405 0.048 Uiso 1 1 calc R U . . .
C4 C 1.1112(2) 0.8141(4) 0.65697(13) 0.0428(7) Uani 1 1 d . . . . .
H4 H 1.196001 0.831166 0.656436 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8166(2) 0.7479(3) 0.44887(12) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.872707 0.834687 0.469707 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7757(2) 0.7256(3) 0.37859(12) 0.0376(6) Uani 1 1 d . . . . .
H6 H 0.797740 0.792743 0.342260 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6944(2) 0.5844(3) 0.36970(12) 0.0334(6) Uani 1 1 d . . . . .
H7 H 0.651576 0.537995 0.326299 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6890(2) 0.5274(3) 0.43492(12) 0.0326(6) Uani 1 1 d . . . . .
H8 H 0.640304 0.433258 0.444432 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5527(2) 0.8254(3) 0.56136(12) 0.0331(6) Uani 1 1 d . . . . .
H9 H 0.553055 0.846523 0.513267 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4682(2) 0.8910(3) 0.59678(13) 0.0393(7) Uani 1 1 d . . . . .
H10 H 0.400767 0.964443 0.578259 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5010(2) 0.8282(3) 0.66610(14) 0.0423(7) Uani 1 1 d . . . . .
H11 H 0.459449 0.850812 0.703340 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6031(2) 0.7294(3) 0.66957(13) 0.0396(7) Uani 1 1 d . . . . .
H12 H 0.645435 0.671566 0.710546 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8714(2) 0.2804(3) 0.61186(12) 0.0335(6) Uani 1 1 d . . . . .
H13A H 0.885571 0.223931 0.658486 0.040 Uiso 1 1 calc R U . . .
H13B H 0.945237 0.350468 0.609749 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8562(2) 0.1459(3) 0.55603(12) 0.0391(7) Uani 1 1 d . . . . .
H14A H 0.837716 0.200796 0.509680 0.059 Uiso 1 1 calc R U . . .
H14B H 0.788139 0.069143 0.560759 0.059 Uiso 1 1 calc R U . . .
H14C H 0.932695 0.079328 0.560985 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6461(2) 0.3087(3) 0.61006(12) 0.0329(6) Uani 1 1 d . . . . .
H15A H 0.629237 0.214421 0.575218 0.039 Uiso 1 1 calc R U . . .
H15B H 0.577161 0.391997 0.598908 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6516(3) 0.2378(4) 0.68148(13) 0.0560(8) Uani 1 1 d . . . . .
H16A H 0.569350 0.198014 0.685567 0.084 Uiso 1 1 calc R U . . .
H16B H 0.679510 0.327430 0.716585 0.084 Uiso 1 1 calc R U . . .
H16C H 0.709635 0.141269 0.689477 0.084 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 N2 1.8275(19) . ?
Al1 N1 1.8323(19) . ?
Al1 N3 1.841(2) . ?
Al1 O1 1.8477(17) . ?
O1 C15 1.473(3) . ?
O1 C13 1.484(3) . ?
N1 C1 1.382(3) . ?
N1 C2 1.388(3) . ?
N2 C8 1.385(3) . ?
N2 C5 1.386(3) . ?
N3 C9 1.368(3) . ?
N3 C12 1.375(3) . ?
C1 C4 1.360(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.359(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.356(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.368(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.492(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.483(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 112.33(9) . . ?
N2 Al1 N3 113.03(9) . . ?
N1 Al1 N3 111.14(9) . . ?
N2 Al1 O1 105.69(8) . . ?
N1 Al1 O1 109.25(8) . . ?
N3 Al1 O1 104.92(8) . . ?
C15 O1 C13 115.18(17) . . ?
C15 O1 Al1 123.47(13) . . ?
C13 O1 Al1 121.04(13) . . ?
C1 N1 C2 105.4(2) . . ?
C1 N1 Al1 127.79(16) . . ?
C2 N1 Al1 125.94(17) . . ?
C8 N2 C5 105.35(19) . . ?
C8 N2 Al1 127.37(16) . . ?
C5 N2 Al1 126.29(16) . . ?
C9 N3 C12 106.2(2) . . ?
C9 N3 Al1 124.41(16) . . ?
C12 N3 Al1 129.26(16) . . ?
C4 C1 N1 110.4(2) . . ?
C4 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C3 C2 N1 110.2(2) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C1 C4 C3 107.1(2) . . ?
C1 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C6 C5 N2 110.1(2) . . ?
C6 C5 H5 124.9 . . ?
N2 C5 H5 124.9 . . ?
C5 C6 C7 107.2(2) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 N2 110.4(2) . . ?
C7 C8 H8 124.8 . . ?
N2 C8 H8 124.8 . . ?
N3 C9 C10 110.2(2) . . ?
N3 C9 H9 124.9 . . ?
C10 C9 H9 124.9 . . ?
C9 C10 C11 106.5(2) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
C12 C11 C10 107.0(2) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
C11 C12 N3 110.2(2) . . ?
C11 C12 H12 124.9 . . ?
N3 C12 H12 124.9 . . ?
O1 C13 C14 112.47(18) . . ?
O1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
O1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
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 . . ?
O1 C15 C16 111.71(19) . . ?
O1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
O1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Al1 O1 C15 -95.27(16) . . . . ?
N1 Al1 O1 C15 143.65(15) . . . . ?
N3 Al1 O1 C15 24.42(17) . . . . ?
N2 Al1 O1 C13 78.04(15) . . . . ?
N1 Al1 O1 C13 -43.04(16) . . . . ?
N3 Al1 O1 C13 -162.27(14) . . . . ?
N2 Al1 N1 C1 -33.7(2) . . . . ?
N3 Al1 N1 C1 -161.4(2) . . . . ?
O1 Al1 N1 C1 83.3(2) . . . . ?
N2 Al1 N1 C2 133.68(18) . . . . ?
N3 Al1 N1 C2 5.9(2) . . . . ?
O1 Al1 N1 C2 -109.37(19) . . . . ?
N1 Al1 N2 C8 160.53(18) . . . . ?
N3 Al1 N2 C8 -72.7(2) . . . . ?
O1 Al1 N2 C8 41.5(2) . . . . ?
N1 Al1 N2 C5 -32.5(2) . . . . ?
N3 Al1 N2 C5 94.2(2) . . . . ?
O1 Al1 N2 C5 -151.58(18) . . . . ?
N2 Al1 N3 C9 -13.8(2) . . . . ?
N1 Al1 N3 C9 113.55(19) . . . . ?
O1 Al1 N3 C9 -128.49(18) . . . . ?
N2 Al1 N3 C12 171.70(19) . . . . ?
N1 Al1 N3 C12 -60.9(2) . . . . ?
O1 Al1 N3 C12 57.0(2) . . . . ?
C2 N1 C1 C4 0.2(3) . . . . ?
Al1 N1 C1 C4 169.65(17) . . . . ?
C1 N1 C2 C3 -0.3(3) . . . . ?
Al1 N1 C2 C3 -169.93(16) . . . . ?
N1 C2 C3 C4 0.2(3) . . . . ?
N1 C1 C4 C3 -0.1(3) . . . . ?
C2 C3 C4 C1 0.0(3) . . . . ?
C8 N2 C5 C6 -0.3(3) . . . . ?
Al1 N2 C5 C6 -169.61(16) . . . . ?
N2 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 N2 -0.5(3) . . . . ?
C5 N2 C8 C7 0.5(3) . . . . ?
Al1 N2 C8 C7 169.62(16) . . . . ?
C12 N3 C9 C10 -0.3(3) . . . . ?
Al1 N3 C9 C10 -175.84(17) . . . . ?
N3 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 N3 -0.6(3) . . . . ?
C9 N3 C12 C11 0.5(3) . . . . ?
Al1 N3 C12 C11 175.79(18) . . . . ?
C15 O1 C13 C14 61.6(2) . . . . ?
Al1 O1 C13 C14 -112.20(19) . . . . ?
C13 O1 C15 C16 65.6(3) . . . . ?
Al1 O1 C15 C16 -120.8(2) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053

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

data_evb254b
_database_code_depnum_ccdc_archive 'CCDC 2073565'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H73 Al Mg N6 O2'
_chemical_formula_weight         877.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
O O 0.0492 0.0322 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   38.2698(12)
_cell_length_b                   9.7287(3)
_cell_length_c                   27.2433(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.726(3)
_cell_angle_gamma                90
_cell_volume                     10131.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10432
_cell_measurement_theta_min      4.6010
_cell_measurement_theta_max      73.0820


_exptl_crystal_description       'fragment from plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.60965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33647
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         5.678
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        69.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9585
_reflns_number_gt                7059
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0758P)²+3.1476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9585
_refine_ls_number_parameters     629
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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 0.36693(2) 0.89676(7) 0.63245(2) 0.02763(17) Uani 1 1 d . . . . .
Al1 Al 0.41724(2) 1.18386(7) 0.40459(2) 0.03577(17) Uani 1 1 d . . . . .
O1 O 0.35926(4) 0.77895(14) 0.69059(5) 0.0336(3) Uani 1 1 d . . . . .
O2 O 0.41505(4) 0.83752(16) 0.61808(6) 0.0372(4) Uani 1 1 d . . . . .
N6 N 0.36073(4) 1.09812(17) 0.64518(6) 0.0292(4) Uani 1 1 d . . . . .
N5 N 0.33368(4) 0.88671(17) 0.57257(6) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.36885(5) 1.17312(19) 0.39632(7) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.42813(5) 1.28007(19) 0.46162(7) 0.0369(4) Uani 1 1 d . . . . .
C23 C 0.27152(6) 0.7986(2) 0.61866(8) 0.0355(5) Uani 1 1 d . . . . .
H23 H 0.290702 0.844949 0.638610 0.043 Uiso 1 1 calc R U . . .
N2 N 0.43640(5) 1.0100(2) 0.40949(8) 0.0449(5) Uani 1 1 d . . . . .
C22 C 0.33298(6) 0.6790(2) 0.51955(8) 0.0306(4) Uani 1 1 d . . . . .
C18 C 0.28843(6) 0.7109(2) 0.58026(8) 0.0315(4) Uani 1 1 d . . . . .
C34 C 0.36443(6) 1.1574(2) 0.69330(8) 0.0305(4) Uani 1 1 d . . . . .
C29 C 0.32801(5) 1.0001(2) 0.54615(7) 0.0296(4) Uani 1 1 d . . . . .
C39 C 0.39761(6) 1.1907(2) 0.71446(8) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.31814(5) 0.7583(2) 0.55624(7) 0.0284(4) Uani 1 1 d . . . . .
C32 C 0.35145(6) 1.1797(2) 0.60720(8) 0.0319(5) Uani 1 1 d . . . . .
C21 C 0.31793(6) 0.5516(2) 0.50804(8) 0.0373(5) Uani 1 1 d . . . . .
H21 H 0.327918 0.495950 0.483724 0.045 Uiso 1 1 calc R U . . .
C35 C 0.33419(6) 1.1747(2) 0.72045(8) 0.0340(5) Uani 1 1 d . . . . .
C26 C 0.36520(6) 0.7234(2) 0.49330(8) 0.0352(5) Uani 1 1 d . . . . .
H26 H 0.371308 0.818903 0.504188 0.042 Uiso 1 1 calc R U . . .
C36 C 0.33819(7) 1.2217(2) 0.76857(8) 0.0404(5) Uani 1 1 d . . . . .
H36 H 0.318065 1.232445 0.787328 0.048 Uiso 1 1 calc R U . . .
C38 C 0.39989(7) 1.2377(3) 0.76260(9) 0.0433(6) Uani 1 1 d . . . . .
H38 H 0.422206 1.259802 0.777250 0.052 Uiso 1 1 calc R U . . .
C49 C 0.36793(7) 0.8113(2) 0.74245(8) 0.0394(5) Uani 1 1 d D . . . .
H49A H 0.392753 0.839106 0.746866 0.047 Uiso 0.758(5) 1 d R U P A 1
H49B H 0.353064 0.887175 0.753797 0.047 Uiso 0.758(5) 1 d R U P A 1
H49C H 0.393553 0.809866 0.749266 0.047 Uiso 0.242(5) 1 d R U P A 2
H49D H 0.358814 0.902935 0.751176 0.047 Uiso 0.242(5) 1 d R U P A 2
C19 C 0.27447(6) 0.5831(2) 0.56700(8) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.254658 0.549547 0.582980 0.044 Uiso 1 1 calc R U . . .
C31 C 0.33881(6) 1.1327(2) 0.56133(8) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.337213 1.200891 0.536357 0.038 Uiso 1 1 calc R U . . .
C40 C 0.29769(6) 1.1438(2) 0.69861(8) 0.0386(5) Uani 1 1 d . . . . .
H40 H 0.300025 1.108977 0.664389 0.046 Uiso 1 1 calc R U . . .
C20 C 0.28896(6) 0.5046(2) 0.53107(9) 0.0393(5) Uani 1 1 d . . . . .
H20 H 0.278976 0.418182 0.522194 0.047 Uiso 1 1 calc R U . . .
C33 C 0.35360(7) 1.3343(2) 0.61343(9) 0.0420(6) Uani 1 1 d . . . . .
H33A H 0.331989 1.368064 0.627122 0.063 Uiso 1 1 calc R U . . .
H33B H 0.356645 1.377398 0.581412 0.063 Uiso 1 1 calc R U . . .
H33C H 0.373552 1.357307 0.635799 0.063 Uiso 1 1 calc R U . . .
C50 C 0.43613(6) 0.9036(3) 0.58107(9) 0.0425(6) Uani 1 1 d D . . . .
H50A H 0.428183 0.875947 0.547430 0.051 Uiso 0.860(10) 1 d R U P B 1
H50B H 0.434933 1.004978 0.583778 0.051 Uiso 0.860(10) 1 d R U P B 1
H50C H 0.423313 0.903769 0.548679 0.051 Uiso 0.140(10) 1 d R U P B 2
H50D H 0.441293 0.999937 0.590639 0.051 Uiso 0.140(10) 1 d R U P B 2
C2 C 0.31466(7) 1.1156(3) 0.36816(9) 0.0442(6) Uani 1 1 d . . . . .
H2 H 0.295692 1.066056 0.352961 0.053 Uiso 1 1 calc R U . . .
C28 C 0.35901(7) 0.7251(3) 0.43728(9) 0.0482(6) Uani 1 1 d . . . . .
H28A H 0.355179 0.630964 0.425359 0.072 Uiso 1 1 calc R U . . .
H28B H 0.379508 0.764153 0.422169 0.072 Uiso 1 1 calc R U . . .
H28C H 0.338373 0.781149 0.428502 0.072 Uiso 1 1 calc R U . . .
C1 C 0.34884(6) 1.0757(2) 0.37173(9) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.357572 0.992253 0.358990 0.046 Uiso 1 1 calc R U . . .
C46 C 0.34780(7) 0.6363(2) 0.68749(9) 0.0461(6) Uani 1 1 d D . . . .
H46A H 0.328910 0.624457 0.661788 0.055 Uiso 0.758(5) 1 d R U P A 1
H46B H 0.367460 0.574417 0.680368 0.055 Uiso 0.758(5) 1 d R U P A 1
H46C H 0.321990 0.631786 0.683558 0.055 Uiso 0.242(5) 1 d R U P A 2
H46D H 0.357850 0.590797 0.658878 0.055 Uiso 0.242(5) 1 d R U P A 2
C3 C 0.31294(7) 1.2443(3) 0.39133(10) 0.0486(6) Uani 1 1 d . . . . .
H3 H 0.292541 1.298319 0.394891 0.058 Uiso 1 1 calc R U . . .
C30 C 0.30866(6) 0.9945(2) 0.49671(8) 0.0358(5) Uani 1 1 d . . . . .
H30A H 0.325522 0.991856 0.470753 0.054 Uiso 1 1 calc R U . . .
H30B H 0.293824 1.076092 0.492457 0.054 Uiso 1 1 calc R U . . .
H30C H 0.294050 0.911723 0.494759 0.054 Uiso 1 1 calc R U . . .
C4 C 0.34616(7) 1.2767(2) 0.40776(9) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.352678 1.358967 0.424635 0.052 Uiso 1 1 calc R U . . .
C43 C 0.43078(6) 1.1778(2) 0.68631(9) 0.0387(5) Uani 1 1 d . . . . .
H43 H 0.423879 1.146805 0.652218 0.046 Uiso 1 1 calc R U . . .
C16 C 0.41536(7) 1.2488(3) 0.50629(9) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.395657 1.191761 0.511047 0.053 Uiso 1 1 calc R U . . .
C27 C 0.39622(6) 0.6302(3) 0.50749(10) 0.0448(6) Uani 1 1 d . . . . .
H27A H 0.400185 0.630198 0.543297 0.067 Uiso 1 1 calc R U . . .
H27B H 0.417185 0.664224 0.492145 0.067 Uiso 1 1 calc R U . . .
H27C H 0.391166 0.536358 0.496138 0.067 Uiso 1 1 calc R U . . .
C37 C 0.37063(7) 1.2532(3) 0.78974(9) 0.0463(6) Uani 1 1 d . . . . .
H37 H 0.372813 1.285281 0.822682 0.056 Uiso 1 1 calc R U . . .
C25 C 0.24863(7) 0.9106(3) 0.59474(10) 0.0480(6) Uani 1 1 d . . . . .
H25A H 0.263178 0.972780 0.576116 0.072 Uiso 1 1 calc R U . . .
H25B H 0.237161 0.962608 0.620255 0.072 Uiso 1 1 calc R U . . .
H25C H 0.230829 0.868446 0.572492 0.072 Uiso 1 1 calc R U . . .
C13 C 0.45641(6) 1.3641(2) 0.47170(11) 0.0459(6) Uani 1 1 d . . . . .
H13 H 0.470756 1.401956 0.447604 0.055 Uiso 1 1 calc R U . . .
C24 C 0.24998(7) 0.7149(3) 0.65397(9) 0.0474(6) Uani 1 1 d . . . . .
H24A H 0.228743 0.680891 0.636491 0.071 Uiso 1 1 calc R U . . .
H24B H 0.243528 0.773420 0.681394 0.071 Uiso 1 1 calc R U . . .
H24C H 0.263888 0.636958 0.666637 0.071 Uiso 1 1 calc R U . . .
C41 C 0.27975(7) 1.0321(3) 0.72813(10) 0.0482(6) Uani 1 1 d . . . . .
H41A H 0.293167 0.946485 0.726720 0.072 Uiso 1 1 calc R U . . .
H41B H 0.256011 1.016771 0.714114 0.072 Uiso 1 1 calc R U . . .
H41C H 0.278612 1.061587 0.762409 0.072 Uiso 1 1 calc R U . . .
C14 C 0.46103(7) 1.3854(3) 0.52058(11) 0.0543(7) Uani 1 1 d . . . . .
H14 H 0.478633 1.440356 0.536637 0.065 Uiso 1 1 calc R U . . .
C45 C 0.44973(8) 1.3155(3) 0.68238(10) 0.0564(7) Uani 1 1 d . . . . .
H45A H 0.433265 1.385302 0.669495 0.085 Uiso 1 1 calc R U . . .
H45B H 0.468972 1.305966 0.660147 0.085 Uiso 1 1 calc R U . . .
H45C H 0.459081 1.343412 0.714977 0.085 Uiso 1 1 calc R U . . .
C44 C 0.45539(7) 1.0700(3) 0.70923(11) 0.0570(7) Uani 1 1 d . . . . .
H44A H 0.462066 1.096448 0.743095 0.086 Uiso 1 1 calc R U . . .
H44B H 0.476382 1.063459 0.690123 0.086 Uiso 1 1 calc R U . . .
H44C H 0.443543 0.980660 0.709216 0.086 Uiso 1 1 calc R U . . .
C42 C 0.27510(7) 1.2737(3) 0.69591(11) 0.0550(7) Uani 1 1 d . . . . .
H42A H 0.272471 1.309695 0.729130 0.082 Uiso 1 1 calc R U . . .
H42B H 0.252002 1.251348 0.680948 0.082 Uiso 1 1 calc R U . . .
H42C H 0.286354 1.343122 0.675940 0.082 Uiso 1 1 calc R U . . .
C53 C 0.43477(7) 0.7222(3) 0.63979(10) 0.0499(6) Uani 1 1 d . . . . .
H53A H 0.420935 0.636411 0.636674 0.060 Uiso 1 1 calc R U . . .
H53B H 0.440506 0.739511 0.675065 0.060 Uiso 1 1 calc R U . . .
C8 C 0.45560(7) 0.9629(3) 0.44997(11) 0.0526(7) Uani 1 1 d . . . . .
H8 H 0.459003 1.011611 0.480048 0.063 Uiso 1 1 calc R U . . .
C15 C 0.43487(8) 1.3110(3) 0.54297(10) 0.0548(7) Uani 1 1 d . . . . .
H15 H 0.431400 1.305054 0.577197 0.066 Uiso 1 1 calc R U . . .
C51 C 0.47263(8) 0.8518(4) 0.59183(18) 0.0554(11) Uani 0.860(10) 1 d . . P B 1
H51A H 0.485384 0.911299 0.616102 0.066 Uiso 0.860(10) 1 calc R U P B 1
H51B H 0.485859 0.847690 0.561502 0.066 Uiso 0.860(10) 1 calc R U P B 1
C48 C 0.36153(12) 0.6839(4) 0.77196(13) 0.0437(9) Uani 0.758(5) 1 d . . P A 1
H48A H 0.352052 0.706631 0.804155 0.052 Uiso 0.758(5) 1 calc R U P A 1
H48B H 0.383189 0.629155 0.777286 0.052 Uiso 0.758(5) 1 calc R U P A 1
C52 C 0.46726(7) 0.7105(3) 0.61235(12) 0.0607(8) Uani 1 1 d D . . . .
H52A H 0.487382 0.682013 0.634137 0.073 Uiso 0.860(10) 1 d R U P B 1
H52B H 0.464262 0.643795 0.585045 0.073 Uiso 0.860(10) 1 d R U P B 1
H52C H 0.487762 0.709554 0.635876 0.073 Uiso 0.140(10) 1 d R U P B 2
H52D H 0.466922 0.622194 0.594277 0.073 Uiso 0.140(10) 1 d R U P B 2
C5 C 0.43815(8) 0.9092(3) 0.37472(13) 0.0643(8) Uani 1 1 d . . . . .
H5 H 0.427057 0.912889 0.342805 0.077 Uiso 1 1 calc R U . . .
C7 C 0.46903(8) 0.8364(3) 0.44076(15) 0.0715(10) Uani 1 1 d . . . . .
H7 H 0.483099 0.781573 0.462746 0.086 Uiso 1 1 calc R U . . .
C6 C 0.45798(9) 0.8031(3) 0.39235(17) 0.0775(11) Uani 1 1 d . . . . .
H6 H 0.463394 0.721513 0.375149 0.093 Uiso 1 1 calc R U . . .
C47 C 0.33451(11) 0.6080(4) 0.73882(14) 0.0567(10) Uani 0.758(5) 1 d . . P A 1
H47A H 0.310725 0.645821 0.742212 0.068 Uiso 0.758(5) 1 calc R U P A 1
H47B H 0.334330 0.508375 0.746129 0.068 Uiso 0.758(5) 1 calc R U P A 1
N3 N 0.4381(5) 1.2920(13) 0.3553(6) 0.0413(18) Uani 0.563(17) 1 d . U P C 1
C9 C 0.43952(19) 1.4322(8) 0.3533(3) 0.0443(16) Uani 0.563(17) 1 d . U P C 1
H9 H 0.431461 1.491927 0.377949 0.053 Uiso 0.563(17) 1 calc R U P C 1
C10 C 0.45417(16) 1.4747(11) 0.3109(3) 0.055(2) Uani 0.563(17) 1 d . U P C 1
H10 H 0.458829 1.566774 0.301648 0.066 Uiso 0.563(17) 1 calc R U P C 1
C11 C 0.4609(2) 1.3562(14) 0.2841(3) 0.054(3) Uani 0.563(17) 1 d . U P C 1
H11 H 0.470371 1.352100 0.252552 0.065 Uiso 0.563(17) 1 calc R U P C 1
C12 C 0.4511(3) 1.2467(11) 0.3121(4) 0.0461(19) Uani 0.563(17) 1 d . U P C 1
H12 H 0.453090 1.152910 0.302839 0.055 Uiso 0.563(17) 1 calc R U P C 1
C51A C 0.4670(5) 0.811(2) 0.5701(8) 0.0554(11) Uani 0.140(10) 1 d D . P B 2
H51C H 0.463130 0.762902 0.538177 0.066 Uiso 0.140(10) 1 calc R U P B 2
H51D H 0.489137 0.863153 0.569870 0.066 Uiso 0.140(10) 1 calc R U P B 2
C47A C 0.3602(3) 0.5731(10) 0.7339(3) 0.0567(10) Uani 0.242(5) 1 d D . P A 2
H47C H 0.385901 0.562008 0.736699 0.068 Uiso 0.242(5) 1 calc R U P A 2
H47D H 0.348425 0.484866 0.740578 0.068 Uiso 0.242(5) 1 calc R U P A 2
C48A C 0.3467(3) 0.6951(10) 0.7654(5) 0.0437(9) Uani 0.242(5) 1 d D . P A 2
H48C H 0.321171 0.709271 0.760342 0.052 Uiso 0.242(5) 1 calc R U P A 2
H48D H 0.352826 0.683181 0.800866 0.052 Uiso 0.242(5) 1 calc R U P A 2
N3A N 0.4347(6) 1.2574(16) 0.3506(8) 0.0413(18) Uani 0.437(17) 1 d . U P C 2
C9A C 0.4353(4) 1.3929(16) 0.3378(6) 0.077(3) Uani 0.437(17) 1 d . U P C 2
H9A H 0.425522 1.466070 0.355718 0.092 Uiso 0.437(17) 1 calc R U P C 2
C10A C 0.4520(4) 1.4062(19) 0.2954(6) 0.088(4) Uani 0.437(17) 1 d . U P C 2
H10A H 0.455489 1.489894 0.278428 0.105 Uiso 0.437(17) 1 calc R U P C 2
C11A C 0.4630(3) 1.2791(18) 0.2811(4) 0.067(3) Uani 0.437(17) 1 d . U P C 2
H11A H 0.475138 1.258892 0.252379 0.080 Uiso 0.437(17) 1 calc R U P C 2
C12A C 0.4534(3) 1.1882(15) 0.3151(4) 0.047(2) Uani 0.437(17) 1 d . U P C 2
H12A H 0.458418 1.092609 0.315133 0.057 Uiso 0.437(17) 1 calc R U P C 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
Mg1 O2 1.9862(16) . ?
Mg1 O1 1.9883(16) . ?
Mg1 N6 2.0055(18) . ?
Mg1 N5 2.0230(18) . ?
Al1 N3A 1.79(2) . ?
Al1 N4 1.845(2) . ?
Al1 N2 1.845(2) . ?
Al1 N1 1.858(2) . ?
Al1 N3 1.912(15) . ?
O1 C46 1.457(3) . ?
O1 C49 1.470(3) . ?
O2 C53 1.461(3) . ?
O2 C50 1.469(3) . ?
N6 C32 1.339(3) . ?
N6 C34 1.433(3) . ?
N5 C29 1.330(3) . ?
N5 C17 1.445(3) . ?
N1 C1 1.373(3) . ?
N1 C4 1.376(3) . ?
N4 C16 1.367(3) . ?
N4 C13 1.373(3) . ?
C23 C18 1.518(3) . ?
C23 C25 1.525(3) . ?
C23 C24 1.530(3) . ?
C23 H23 1.0000 . ?
N2 C5 1.368(3) . ?
N2 C8 1.375(3) . ?
C22 C21 1.396(3) . ?
C22 C17 1.404(3) . ?
C22 C26 1.517(3) . ?
C18 C19 1.394(3) . ?
C18 C17 1.416(3) . ?
C34 C39 1.407(3) . ?
C34 C35 1.413(3) . ?
C29 C31 1.411(3) . ?
C29 C30 1.507(3) . ?
C39 C38 1.388(3) . ?
C39 C43 1.519(3) . ?
C32 C31 1.395(3) . ?
C32 C33 1.515(3) . ?
C21 C20 1.378(3) . ?
C21 H21 0.9500 . ?
C35 C36 1.390(3) . ?
C35 C40 1.522(3) . ?
C26 C27 1.529(3) . ?
C26 C28 1.533(3) . ?
C26 H26 1.0000 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C38 C37 1.379(3) . ?
C38 H38 0.9500 . ?
C49 C48 1.504(4) . ?
C49 C48A 1.542(9) . ?
C49 H49A 0.9893 . ?
C49 H49B 0.9902 . ?
C49 H49C 0.9893 . ?
C49 H49D 0.9901 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C40 C42 1.531(3) . ?
C40 C41 1.534(3) . ?
C40 H40 1.0000 . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 C51 1.501(4) . ?
C50 C51A 1.529(9) . ?
C50 H50A 0.9891 . ?
C50 H50B 0.9902 . ?
C50 H50C 0.9890 . ?
C50 H50D 0.9901 . ?
C2 C1 1.363(3) . ?
C2 C3 1.405(4) . ?
C2 H2 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1 0.9500 . ?
C46 C47A 1.464(8) . ?
C46 C47 1.535(5) . ?
C46 H46A 0.9889 . ?
C46 H46B 0.9901 . ?
C46 H46C 0.9894 . ?
C46 H46D 0.9900 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 H4 0.9500 . ?
C43 C44 1.523(4) . ?
C43 C45 1.530(3) . ?
C43 H43 1.0000 . ?
C16 C15 1.361(4) . ?
C16 H16 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 C14 1.351(4) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C53 C52 1.485(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C8 C7 1.362(4) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C51 C52 1.502(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C48 C47 1.530(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 C51A 1.507(10) . ?
C52 H52A 0.9891 . ?
C52 H52B 0.9898 . ?
C52 H52C 0.9891 . ?
C52 H52D 0.9900 . ?
C5 C6 1.355(4) . ?
C5 H5 0.9500 . ?
C7 C6 1.404(5) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N3 C9 1.365(11) . ?
N3 C12 1.372(17) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C47A C48A 1.567(9) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
N3A C9A 1.364(17) . ?
N3A C12A 1.40(2) . ?
C9A C10A 1.351(18) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.368(16) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.346(13) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O1 99.39(7) . . ?
O2 Mg1 N6 115.84(8) . . ?
O1 Mg1 N6 113.71(7) . . ?
O2 Mg1 N5 112.37(7) . . ?
O1 Mg1 N5 120.24(7) . . ?
N6 Mg1 N5 96.41(7) . . ?
N3A Al1 N4 114.2(5) . . ?
N3A Al1 N2 105.2(7) . . ?
N4 Al1 N2 109.33(10) . . ?
N3A Al1 N1 109.4(8) . . ?
N4 Al1 N1 108.35(9) . . ?
N2 Al1 N1 110.33(9) . . ?
N4 Al1 N3 103.1(4) . . ?
N2 Al1 N3 112.2(5) . . ?
N1 Al1 N3 113.2(6) . . ?
C46 O1 C49 108.28(16) . . ?
C46 O1 Mg1 123.94(13) . . ?
C49 O1 Mg1 127.37(13) . . ?
C53 O2 C50 108.89(17) . . ?
C53 O2 Mg1 127.50(14) . . ?
C50 O2 Mg1 123.57(13) . . ?
C32 N6 C34 118.67(17) . . ?
C32 N6 Mg1 118.34(14) . . ?
C34 N6 Mg1 122.94(13) . . ?
C29 N5 C17 119.79(17) . . ?
C29 N5 Mg1 118.46(14) . . ?
C17 N5 Mg1 121.60(13) . . ?
C1 N1 C4 105.83(19) . . ?
C1 N1 Al1 128.89(15) . . ?
C4 N1 Al1 124.58(17) . . ?
C16 N4 C13 105.4(2) . . ?
C16 N4 Al1 124.11(16) . . ?
C13 N4 Al1 127.93(17) . . ?
C18 C23 C25 111.23(19) . . ?
C18 C23 C24 113.23(19) . . ?
C25 C23 C24 109.5(2) . . ?
C18 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C5 N2 C8 105.9(2) . . ?
C5 N2 Al1 129.8(2) . . ?
C8 N2 Al1 123.98(19) . . ?
C21 C22 C17 118.1(2) . . ?
C21 C22 C26 118.84(19) . . ?
C17 C22 C26 123.02(19) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C23 120.6(2) . . ?
C17 C18 C23 120.90(19) . . ?
C39 C34 C35 120.2(2) . . ?
C39 C34 N6 121.05(19) . . ?
C35 C34 N6 118.61(19) . . ?
N5 C29 C31 124.21(19) . . ?
N5 C29 C30 120.94(19) . . ?
C31 C29 C30 114.85(18) . . ?
C38 C39 C34 118.6(2) . . ?
C38 C39 C43 119.2(2) . . ?
C34 C39 C43 122.2(2) . . ?
C22 C17 C18 120.75(19) . . ?
C22 C17 N5 121.32(18) . . ?
C18 C17 N5 117.85(18) . . ?
N6 C32 C31 124.47(19) . . ?
N6 C32 C33 119.4(2) . . ?
C31 C32 C33 116.12(19) . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 C40 119.4(2) . . ?
C34 C35 C40 122.1(2) . . ?
C22 C26 C27 110.54(19) . . ?
C22 C26 C28 112.4(2) . . ?
C27 C26 C28 109.85(19) . . ?
C22 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
O1 C49 C48 107.6(2) . . ?
O1 C49 C48A 97.7(5) . . ?
O1 C49 H49A 110.3 . . ?
C48 C49 H49A 109.9 . . ?
O1 C49 H49B 110.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.7 . . ?
O1 C49 H49C 110.7 . . ?
C48A C49 H49C 116.7 . . ?
O1 C49 H49D 111.0 . . ?
C48A C49 H49D 111.3 . . ?
H49C C49 H49D 109.0 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C32 C31 C29 130.27(19) . . ?
C32 C31 H31 114.9 . . ?
C29 C31 H31 114.9 . . ?
C35 C40 C42 111.2(2) . . ?
C35 C40 C41 111.1(2) . . ?
C42 C40 C41 110.1(2) . . ?
C35 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C50 C51 104.8(2) . . ?
O2 C50 C51A 109.3(5) . . ?
O2 C50 H50A 111.2 . . ?
C51 C50 H50A 109.4 . . ?
O2 C50 H50B 110.8 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.1 . . ?
O2 C50 H50C 110.3 . . ?
C51A C50 H50C 100.5 . . ?
O2 C50 H50D 110.0 . . ?
C51A C50 H50D 117.8 . . ?
H50C C50 H50D 108.5 . . ?
C1 C2 C3 106.7(2) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C1 N1 110.4(2) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
O1 C46 C47A 105.4(5) . . ?
O1 C46 C47 103.3(2) . . ?
O1 C46 H46A 111.1 . . ?
C47 C46 H46A 111.2 . . ?
O1 C46 H46B 111.2 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.1 . . ?
O1 C46 H46C 110.2 . . ?
C47A C46 H46C 110.8 . . ?
O1 C46 H46D 110.2 . . ?
C47A C46 H46D 111.7 . . ?
H46C C46 H46D 108.5 . . ?
C4 C3 C2 106.9(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 N1 110.1(2) . . ?
C3 C4 H4 124.9 . . ?
N1 C4 H4 124.9 . . ?
C39 C43 C44 111.4(2) . . ?
C39 C43 C45 111.9(2) . . ?
C44 C43 C45 110.2(2) . . ?
C39 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C15 C16 N4 110.3(2) . . ?
C15 C16 H16 124.8 . . ?
N4 C16 H16 124.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
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 . . ?
C14 C13 N4 110.7(2) . . ?
C14 C13 H13 124.6 . . ?
N4 C13 H13 124.6 . . ?
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 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C14 C15 106.7(2) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C53 C52 106.5(2) . . ?
O2 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O2 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C7 C8 N2 110.2(3) . . ?
C7 C8 H8 124.9 . . ?
N2 C8 H8 124.9 . . ?
C16 C15 C14 106.8(2) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C50 C51 C52 103.7(2) . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C49 C48 C47 101.8(3) . . ?
C49 C48 H48A 111.4 . . ?
C47 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C47 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C53 C52 C51 104.5(2) . . ?
C53 C52 C51A 111.1(5) . . ?
C53 C52 H52A 111.5 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.0 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52C 109.4 . . ?
C51A C52 H52C 118.5 . . ?
C53 C52 H52D 109.0 . . ?
C51A C52 H52D 100.4 . . ?
H52C C52 H52D 107.8 . . ?
C6 C5 N2 110.2(3) . . ?
C6 C5 H5 124.9 . . ?
N2 C5 H5 124.9 . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C5 C6 C7 107.2(3) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
C48 C47 C46 102.0(3) . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C9 N3 C12 105.8(10) . . ?
C9 N3 Al1 126.5(10) . . ?
C12 N3 Al1 127.3(7) . . ?
N3 C9 C10 110.6(8) . . ?
N3 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
C9 C10 C11 106.5(6) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
C12 C11 C10 106.8(6) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 N3 110.2(7) . . ?
C11 C12 H12 124.9 . . ?
N3 C12 H12 124.9 . . ?
C52 C51A C50 102.1(7) . . ?
C52 C51A H51C 111.3 . . ?
C50 C51A H51C 111.3 . . ?
C52 C51A H51D 111.3 . . ?
C50 C51A H51D 111.3 . . ?
H51C C51A H51D 109.2 . . ?
C46 C47A C48A 93.1(8) . . ?
C46 C47A H47C 113.1 . . ?
C48A C47A H47C 113.1 . . ?
C46 C47A H47D 113.1 . . ?
C48A C47A H47D 113.1 . . ?
H47C C47A H47D 110.5 . . ?
C49 C48A C47A 98.0(7) . . ?
C49 C48A H48C 112.2 . . ?
C47A C48A H48C 112.2 . . ?
C49 C48A H48D 112.2 . . ?
C47A C48A H48D 112.2 . . ?
H48C C48A H48D 109.8 . . ?
C9A N3A C12A 105.9(15) . . ?
C9A N3A Al1 127.3(14) . . ?
C12A N3A Al1 126.6(12) . . ?
C10A C9A N3A 108.9(14) . . ?
C10A C9A H9A 125.5 . . ?
N3A C9A H9A 125.5 . . ?
C9A C10A C11A 108.8(11) . . ?
C9A C10A H10A 125.6 . . ?
C11A C10A H10A 125.6 . . ?
C12A C11A C10A 107.4(10) . . ?
C12A C11A H11A 126.3 . . ?
C10A C11A H11A 126.3 . . ?
C11A C12A N3A 108.9(11) . . ?
C11A C12A H12A 125.5 . . ?
N3A C12A H12A 125.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3A Al1 N1 C1 81.2(6) . . . . ?
N4 Al1 N1 C1 -153.68(19) . . . . ?
N2 Al1 N1 C1 -34.0(2) . . . . ?
N3 Al1 N1 C1 92.6(5) . . . . ?
N3A Al1 N1 C4 -87.7(6) . . . . ?
N4 Al1 N1 C4 37.3(2) . . . . ?
N2 Al1 N1 C4 156.99(19) . . . . ?
N3 Al1 N1 C4 -76.4(5) . . . . ?
N3A Al1 N4 C16 174.7(9) . . . . ?
N2 Al1 N4 C16 -67.7(2) . . . . ?
N1 Al1 N4 C16 52.6(2) . . . . ?
N3 Al1 N4 C16 172.8(6) . . . . ?
N3A Al1 N4 C13 -26.0(9) . . . . ?
N2 Al1 N4 C13 91.6(2) . . . . ?
N1 Al1 N4 C13 -148.1(2) . . . . ?
N3 Al1 N4 C13 -27.9(6) . . . . ?
N3A Al1 N2 C5 -49.4(7) . . . . ?
N4 Al1 N2 C5 -172.5(2) . . . . ?
N1 Al1 N2 C5 68.4(3) . . . . ?
N3 Al1 N2 C5 -58.8(6) . . . . ?
N3A Al1 N2 C8 123.2(7) . . . . ?
N4 Al1 N2 C8 0.1(2) . . . . ?
N1 Al1 N2 C8 -118.9(2) . . . . ?
N3 Al1 N2 C8 113.9(6) . . . . ?
C25 C23 C18 C19 -99.8(2) . . . . ?
C24 C23 C18 C19 23.9(3) . . . . ?
C25 C23 C18 C17 78.6(3) . . . . ?
C24 C23 C18 C17 -157.7(2) . . . . ?
C32 N6 C34 C39 -100.2(2) . . . . ?
Mg1 N6 C34 C39 82.3(2) . . . . ?
C32 N6 C34 C35 83.3(2) . . . . ?
Mg1 N6 C34 C35 -94.1(2) . . . . ?
C17 N5 C29 C31 173.01(19) . . . . ?
Mg1 N5 C29 C31 -11.3(3) . . . . ?
C17 N5 C29 C30 -6.3(3) . . . . ?
Mg1 N5 C29 C30 169.35(15) . . . . ?
C35 C34 C39 C38 1.4(3) . . . . ?
N6 C34 C39 C38 -175.0(2) . . . . ?
C35 C34 C39 C43 -178.2(2) . . . . ?
N6 C34 C39 C43 5.4(3) . . . . ?
C21 C22 C17 C18 -1.0(3) . . . . ?
C26 C22 C17 C18 -178.8(2) . . . . ?
C21 C22 C17 N5 175.65(19) . . . . ?
C26 C22 C17 N5 -2.2(3) . . . . ?
C19 C18 C17 C22 0.7(3) . . . . ?
C23 C18 C17 C22 -177.8(2) . . . . ?
C19 C18 C17 N5 -176.07(18) . . . . ?
C23 C18 C17 N5 5.5(3) . . . . ?
C29 N5 C17 C22 80.1(2) . . . . ?
Mg1 N5 C17 C22 -95.4(2) . . . . ?
C29 N5 C17 C18 -103.1(2) . . . . ?
Mg1 N5 C17 C18 81.3(2) . . . . ?
C34 N6 C32 C31 -163.8(2) . . . . ?
Mg1 N6 C32 C31 13.8(3) . . . . ?
C34 N6 C32 C33 14.6(3) . . . . ?
Mg1 N6 C32 C33 -167.84(16) . . . . ?
C17 C22 C21 C20 1.2(3) . . . . ?
C26 C22 C21 C20 179.1(2) . . . . ?
C39 C34 C35 C36 -1.6(3) . . . . ?
N6 C34 C35 C36 174.86(19) . . . . ?
C39 C34 C35 C40 178.2(2) . . . . ?
N6 C34 C35 C40 -5.3(3) . . . . ?
C21 C22 C26 C27 -66.1(3) . . . . ?
C17 C22 C26 C27 111.7(2) . . . . ?
C21 C22 C26 C28 57.0(3) . . . . ?
C17 C22 C26 C28 -125.2(2) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C40 C35 C36 C37 -178.9(2) . . . . ?
C34 C39 C38 C37 -0.5(4) . . . . ?
C43 C39 C38 C37 179.2(2) . . . . ?
C46 O1 C49 C48 0.0(3) . . . . ?
Mg1 O1 C49 C48 -172.8(2) . . . . ?
C46 O1 C49 C48A -20.8(5) . . . . ?
Mg1 O1 C49 C48A 166.4(5) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C23 C18 C19 C20 177.9(2) . . . . ?
N6 C32 C31 C29 10.6(4) . . . . ?
C33 C32 C31 C29 -167.8(2) . . . . ?
N5 C29 C31 C32 -12.0(4) . . . . ?
C30 C29 C31 C32 167.4(2) . . . . ?
C36 C35 C40 C42 63.1(3) . . . . ?
C34 C35 C40 C42 -116.8(2) . . . . ?
C36 C35 C40 C41 -60.0(3) . . . . ?
C34 C35 C40 C41 120.1(2) . . . . ?
C22 C21 C20 C19 -1.0(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C53 O2 C50 C51 -16.4(3) . . . . ?
Mg1 O2 C50 C51 165.8(2) . . . . ?
C53 O2 C50 C51A 12.8(13) . . . . ?
Mg1 O2 C50 C51A -165.1(13) . . . . ?
C3 C2 C1 N1 0.2(3) . . . . ?
C4 N1 C1 C2 -0.6(3) . . . . ?
Al1 N1 C1 C2 -171.18(17) . . . . ?
C49 O1 C46 C47A -17.7(6) . . . . ?
Mg1 O1 C46 C47A 155.5(6) . . . . ?
C49 O1 C46 C47 24.7(3) . . . . ?
Mg1 O1 C46 C47 -162.1(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 N1 -0.6(3) . . . . ?
C1 N1 C4 C3 0.7(3) . . . . ?
Al1 N1 C4 C3 171.82(18) . . . . ?
C38 C39 C43 C44 64.6(3) . . . . ?
C34 C39 C43 C44 -115.8(2) . . . . ?
C38 C39 C43 C45 -59.3(3) . . . . ?
C34 C39 C43 C45 120.3(2) . . . . ?
C13 N4 C16 C15 0.1(3) . . . . ?
Al1 N4 C16 C15 163.28(18) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C39 C38 C37 C36 -0.2(4) . . . . ?
C16 N4 C13 C14 -0.4(3) . . . . ?
Al1 N4 C13 C14 -162.77(18) . . . . ?
N4 C13 C14 C15 0.6(3) . . . . ?
C50 O2 C53 C52 -4.9(3) . . . . ?
Mg1 O2 C53 C52 172.88(18) . . . . ?
C5 N2 C8 C7 0.1(3) . . . . ?
Al1 N2 C8 C7 -174.0(2) . . . . ?
N4 C16 C15 C14 0.3(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
O2 C50 C51 C52 30.9(4) . . . . ?
O1 C49 C48 C47 -24.7(4) . . . . ?
O2 C53 C52 C51 24.2(3) . . . . ?
O2 C53 C52 C51A -4.9(14) . . . . ?
C50 C51 C52 C53 -33.9(4) . . . . ?
C8 N2 C5 C6 -0.6(3) . . . . ?
Al1 N2 C5 C6 173.1(2) . . . . ?
N2 C8 C7 C6 0.4(4) . . . . ?
N2 C5 C6 C7 0.9(4) . . . . ?
C8 C7 C6 C5 -0.8(4) . . . . ?
C49 C48 C47 C46 38.8(4) . . . . ?
O1 C46 C47 C48 -39.5(4) . . . . ?
C12 N3 C9 C10 -2.2(14) . . . . ?
Al1 N3 C9 C10 -175.5(10) . . . . ?
N3 C9 C10 C11 2.6(10) . . . . ?
C9 C10 C11 C12 -2.0(8) . . . . ?
C10 C11 C12 N3 0.7(12) . . . . ?
C9 N3 C12 C11 0.8(15) . . . . ?
Al1 N3 C12 C11 174.1(11) . . . . ?
C53 C52 C51A C50 12(2) . . . . ?
O2 C50 C51A C52 -15(2) . . . . ?
O1 C46 C47A C48A 46.5(8) . . . . ?
O1 C49 C48A C47A 49.1(8) . . . . ?
C46 C47A C48A C49 -58.9(9) . . . . ?
N4 Al1 N3A C9A -43(2) . . . . ?
N2 Al1 N3A C9A -163.0(18) . . . . ?
N1 Al1 N3A C9A 78.5(19) . . . . ?
N4 Al1 N3A C12A 130.8(15) . . . . ?
N2 Al1 N3A C12A 11(2) . . . . ?
N1 Al1 N3A C12A -107.6(18) . . . . ?
C12A N3A C9A C10A 3(2) . . . . ?
Al1 N3A C9A C10A 177.6(16) . . . . ?
N3A C9A C10A C11A -1.2(19) . . . . ?
C9A C10A C11A C12A -0.8(17) . . . . ?
C10A C11A C12A N3A 2.5(18) . . . . ?
C9A N3A C12A C11A -3.2(19) . . . . ?
Al1 N3A C12A C11A -178.1(14) . . . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.058



#===END


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

data_evb233
_database_code_depnum_ccdc_archive 'CCDC 2073563'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Mg N3 O'
_chemical_formula_weight         580.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.81310(10)
_cell_length_b                   19.0170(3)
_cell_length_c                   17.3003(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9240(10)
_cell_angle_gamma                90
_cell_volume                     3420.99(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14845
_cell_measurement_theta_min      4.3390
_cell_measurement_theta_max      73.0100


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.26825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28308
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.530
_diffrn_reflns_theta_max         73.074
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6765
_reflns_number_gt                6299
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0641P)²+1.2641P] 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         6765
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.30638(4) 0.75213(2) 0.49440(2) 0.02000(11) Uani 1 1 d . . . . .
O1 O 0.31045(8) 0.75924(5) 0.37848(5) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.49473(10) 0.75234(5) 0.55116(6) 0.0261(2) Uani 1 1 d . . . . .
N2 N 0.18244(9) 0.82631(5) 0.51253(6) 0.0202(2) Uani 1 1 d . . . . .
N3 N 0.18876(9) 0.66938(5) 0.49824(6) 0.0212(2) Uani 1 1 d . . . . .
C1 C 0.57247(13) 0.70031(8) 0.53580(8) 0.0331(3) Uani 1 1 d . . . . .
H1 H 0.544595 0.653982 0.519121 0.040 Uiso 1 1 calc R U . . .
C2 C 0.69558(14) 0.72415(10) 0.54774(9) 0.0445(4) Uani 1 1 d . . . . .
H2 H 0.766985 0.698200 0.541015 0.053 Uiso 1 1 calc R U . . .
C3 C 0.69548(15) 0.79416(10) 0.57176(11) 0.0492(4) Uani 1 1 d . . . . .
H3 H 0.767074 0.825184 0.584612 0.059 Uiso 1 1 calc R U . . .
C4 C 0.57161(14) 0.80974(8) 0.57329(9) 0.0358(3) Uani 1 1 d . . . . .
H4 H 0.543947 0.854057 0.587685 0.043 Uiso 1 1 calc R U . . .
C5 C 0.22290(11) 0.89336(6) 0.54984(7) 0.0213(2) Uani 1 1 d . . . . .
C6 C 0.24135(11) 0.90028(6) 0.63333(7) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.22345(13) 0.83866(7) 0.68531(7) 0.0286(3) Uani 1 1 d . . . . .
H7 H 0.192349 0.797590 0.649098 0.034 Uiso 1 1 calc R U . . .
C8 C 0.35289(18) 0.81867(9) 0.74329(10) 0.0489(4) Uani 1 1 d . . . . .
H8A H 0.412379 0.804115 0.712575 0.073 Uiso 1 1 calc R U . . .
H8B H 0.340624 0.779764 0.777603 0.073 Uiso 1 1 calc R U . . .
H8C H 0.388592 0.859307 0.776846 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1239(2) 0.85382(9) 0.73057(12) 0.0565(5) Uani 1 1 d . . . . .
H9A H 0.153247 0.893220 0.767585 0.085 Uiso 1 1 calc R U . . .
H9B H 0.112704 0.812041 0.761113 0.085 Uiso 1 1 calc R U . . .
H9C H 0.041757 0.865973 0.692168 0.085 Uiso 1 1 calc R U . . .
C10 C 0.28217(12) 0.96484(7) 0.66961(7) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.293591 0.970134 0.725743 0.033 Uiso 1 1 calc R U . . .
C11 C 0.30631(12) 1.02120(7) 0.62566(8) 0.0281(3) Uani 1 1 d . . . . .
H11 H 0.333544 1.064882 0.651344 0.034 Uiso 1 1 calc R U . . .
C12 C 0.29067(12) 1.01375(7) 0.54413(8) 0.0263(3) Uani 1 1 d . . . . .
H12 H 0.308604 1.052462 0.514221 0.032 Uiso 1 1 calc R U . . .
C13 C 0.24894(11) 0.95033(6) 0.50483(7) 0.0234(2) Uani 1 1 d . . . . .
C14 C 0.23610(13) 0.94497(7) 0.41548(7) 0.0275(3) Uani 1 1 d . . . . .
H14 H 0.203997 0.896786 0.397178 0.033 Uiso 1 1 calc R U . . .
C15 C 0.14005(15) 0.99865(8) 0.36646(8) 0.0351(3) Uani 1 1 d . . . . .
H15A H 0.057088 0.993260 0.378460 0.053 Uiso 1 1 calc R U . . .
H15B H 0.128869 0.990635 0.308995 0.053 Uiso 1 1 calc R U . . .
H15C H 0.172859 1.046329 0.380646 0.053 Uiso 1 1 calc R U . . .
C16 C 0.36761(15) 0.95441(8) 0.39994(9) 0.0389(3) Uani 1 1 d . . . . .
H16A H 0.399606 1.001961 0.415792 0.058 Uiso 1 1 calc R U . . .
H16B H 0.359552 0.947503 0.342638 0.058 Uiso 1 1 calc R U . . .
H16C H 0.427986 0.919836 0.431445 0.058 Uiso 1 1 calc R U . . .
C17 C 0.05664(11) 0.81272(6) 0.48844(7) 0.0215(2) Uani 1 1 d . . . . .
C18 C -0.03858(12) 0.87151(7) 0.48550(8) 0.0296(3) Uani 1 1 d . . . . .
H18A H -0.028168 0.889869 0.539843 0.044 Uiso 1 1 calc R U . . .
H18B H -0.126231 0.853516 0.463983 0.044 Uiso 1 1 calc R U . . .
H18C H -0.023083 0.909283 0.450759 0.044 Uiso 1 1 calc R U . . .
C19 C 0.00318(12) 0.74570(6) 0.46619(7) 0.0233(3) Uani 1 1 d . . . . .
C20 C 0.06214(11) 0.67900(6) 0.47806(7) 0.0222(2) Uani 1 1 d . . . . .
C21 C -0.02796(12) 0.61678(7) 0.46955(8) 0.0291(3) Uani 1 1 d . . . . .
H21A H -0.014171 0.584801 0.428270 0.044 Uiso 1 1 calc R U . . .
H21B H -0.117178 0.633389 0.453866 0.044 Uiso 1 1 calc R U . . .
H21C H -0.010861 0.591871 0.520993 0.044 Uiso 1 1 calc R U . . .
C22 C 0.23985(11) 0.59991(6) 0.51871(8) 0.0237(2) Uani 1 1 d . . . . .
C23 C 0.29280(11) 0.58346(6) 0.60083(8) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.29208(12) 0.63710(7) 0.66611(7) 0.0261(3) Uani 1 1 d . . . . .
H24 H 0.311232 0.684087 0.646131 0.031 Uiso 1 1 calc R U . . .
C25 C 0.15992(13) 0.64227(8) 0.68256(8) 0.0324(3) Uani 1 1 d . . . . .
H25A H 0.134668 0.595878 0.697657 0.049 Uiso 1 1 calc R U . . .
H25B H 0.096160 0.658691 0.634011 0.049 Uiso 1 1 calc R U . . .
H25C H 0.164540 0.675558 0.726508 0.049 Uiso 1 1 calc R U . . .
C26 C 0.39527(14) 0.62270(8) 0.74505(8) 0.0341(3) Uani 1 1 d . . . . .
H26A H 0.374198 0.579302 0.769243 0.051 Uiso 1 1 calc R U . . .
H26B H 0.398436 0.662023 0.782154 0.051 Uiso 1 1 calc R U . . .
H26C H 0.479150 0.617557 0.734235 0.051 Uiso 1 1 calc R U . . .
C27 C 0.34520(13) 0.51679(7) 0.62075(8) 0.0322(3) Uani 1 1 d . . . . .
H27 H 0.379976 0.504706 0.675723 0.039 Uiso 1 1 calc R U . . .
C28 C 0.34757(14) 0.46783(7) 0.56203(9) 0.0356(3) Uani 1 1 d . . . . .
H28 H 0.382563 0.422387 0.576856 0.043 Uiso 1 1 calc R U . . .
C29 C 0.29924(13) 0.48497(7) 0.48215(9) 0.0334(3) Uani 1 1 d . . . . .
H29 H 0.303073 0.451384 0.442232 0.040 Uiso 1 1 calc R U . . .
C30 C 0.24462(12) 0.55085(7) 0.45864(8) 0.0270(3) Uani 1 1 d . . . . .
C31 C 0.19607(13) 0.56781(7) 0.36960(8) 0.0311(3) Uani 1 1 d . . . . .
H31 H 0.147145 0.613016 0.363994 0.037 Uiso 1 1 calc R U . . .
C32 C 0.10477(16) 0.51098(9) 0.32287(10) 0.0472(4) Uani 1 1 d . . . . .
H32A H 0.068715 0.526306 0.267135 0.071 Uiso 1 1 calc R U . . .
H32B H 0.034915 0.503331 0.347978 0.071 Uiso 1 1 calc R U . . .
H32C H 0.152414 0.467021 0.323670 0.071 Uiso 1 1 calc R U . . .
C33 C 0.30900(16) 0.57839(9) 0.33329(9) 0.0423(4) Uani 1 1 d . . . . .
H33A H 0.366316 0.614871 0.363462 0.063 Uiso 1 1 calc R U . . .
H33B H 0.276282 0.592873 0.277003 0.063 Uiso 1 1 calc R U . . .
H33C H 0.356634 0.534181 0.336193 0.063 Uiso 1 1 calc R U . . .
C34 C 0.42300(13) 0.77120(8) 0.34892(8) 0.0334(3) Uani 1 1 d . . . . .
H34A H 0.474475 0.727615 0.353071 0.040 Uiso 1 1 calc R U . . .
H34B H 0.478040 0.808558 0.380591 0.040 Uiso 1 1 calc R U . . .
C35 C 0.37190(15) 0.79343(11) 0.26183(9) 0.0477(4) Uani 1 1 d . . . . .
H35A H 0.380717 0.754820 0.225322 0.057 Uiso 1 1 calc R U . . .
H35B H 0.418733 0.835156 0.250422 0.057 Uiso 1 1 calc R U . . .
C36 C 0.22994(13) 0.81082(8) 0.25153(8) 0.0356(3) Uani 1 1 d . . . . .
H36A H 0.218639 0.860518 0.265219 0.043 Uiso 1 1 calc R U . . .
H36B H 0.177379 0.801416 0.195941 0.043 Uiso 1 1 calc R U . . .
C37 C 0.19583(13) 0.76149(8) 0.31049(8) 0.0319(3) Uani 1 1 d . . . . .
H37A H 0.121158 0.779396 0.327235 0.038 Uiso 1 1 calc R U . . .
H37B H 0.174975 0.714147 0.286689 0.038 Uiso 1 1 calc R U . . .
H19 H -0.0887(16) 0.7444(7) 0.4487(9) 0.028(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
Mg1 N1 2.0038(12) . ?
Mg1 O1 2.0225(9) . ?
Mg1 N2 2.0286(10) . ?
Mg1 N3 2.0358(11) . ?
O1 C37 1.4566(15) . ?
O1 C34 1.4614(15) . ?
N1 C4 1.3618(17) . ?
N1 C1 1.3708(17) . ?
N2 C17 1.3341(15) . ?
N2 C5 1.4418(15) . ?
N3 C20 1.3294(15) . ?
N3 C22 1.4383(15) . ?
C1 C2 1.367(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C13 1.4071(17) . ?
C5 C6 1.4090(17) . ?
C6 C10 1.3943(18) . ?
C6 C7 1.5215(17) . ?
C7 C9 1.522(2) . ?
C7 C8 1.529(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3798(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3810(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3972(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.5170(17) . ?
C14 C16 1.5285(19) . ?
C14 C15 1.5352(18) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.4087(17) . ?
C17 C18 1.5114(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4092(17) . ?
C19 H19 0.956(17) . ?
C20 C21 1.5141(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C30 1.4079(17) . ?
C22 C23 1.4135(17) . ?
C23 C27 1.3929(18) . ?
C23 C24 1.5234(17) . ?
C24 C26 1.5327(17) . ?
C24 C25 1.5350(18) . ?
C24 H24 1.0000 . ?
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 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3971(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.5195(18) . ?
C31 C33 1.532(2) . ?
C31 C32 1.536(2) . ?
C31 H31 1.0000 . ?
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 C35 1.5157(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.532(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
N1 Mg1 O1 100.96(4) . . ?
N1 Mg1 N2 123.27(4) . . ?
O1 Mg1 N2 107.57(4) . . ?
N1 Mg1 N3 123.08(5) . . ?
O1 Mg1 N3 105.54(4) . . ?
N2 Mg1 N3 95.01(4) . . ?
C37 O1 C34 108.58(10) . . ?
C37 O1 Mg1 123.88(8) . . ?
C34 O1 Mg1 127.17(8) . . ?
C4 N1 C1 105.89(12) . . ?
C4 N1 Mg1 126.83(9) . . ?
C1 N1 Mg1 119.89(9) . . ?
C17 N2 C5 117.99(9) . . ?
C17 N2 Mg1 118.50(8) . . ?
C5 N2 Mg1 123.51(7) . . ?
C20 N3 C22 119.30(10) . . ?
C20 N3 Mg1 119.52(8) . . ?
C22 N3 Mg1 121.12(7) . . ?
C2 C1 N1 110.77(14) . . ?
C2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
C1 C2 C3 106.33(13) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C4 C3 C2 106.92(13) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N1 C4 C3 110.09(14) . . ?
N1 C4 H4 125.0 . . ?
C3 C4 H4 125.0 . . ?
C13 C5 C6 120.12(11) . . ?
C13 C5 N2 121.02(10) . . ?
C6 C5 N2 118.80(10) . . ?
C10 C6 C5 118.82(11) . . ?
C10 C6 C7 119.21(11) . . ?
C5 C6 C7 121.92(11) . . ?
C6 C7 C9 112.38(11) . . ?
C6 C7 C8 109.70(12) . . ?
C9 C7 C8 111.02(14) . . ?
C6 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 121.35(11) . . ?
C11 C10 H10 119.3 . . ?
C6 C10 H10 119.3 . . ?
C10 C11 C12 119.64(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 121.22(12) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C5 118.83(11) . . ?
C12 C13 C14 118.75(11) . . ?
C5 C13 C14 122.41(11) . . ?
C13 C14 C16 109.99(11) . . ?
C13 C14 C15 112.15(11) . . ?
C16 C14 C15 110.23(11) . . ?
C13 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 124.58(11) . . ?
N2 C17 C18 119.60(11) . . ?
C19 C17 C18 115.81(10) . . ?
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 . . ?
C17 C19 C20 129.73(11) . . ?
C17 C19 H19 115.0(9) . . ?
C20 C19 H19 114.4(9) . . ?
N3 C20 C19 123.66(11) . . ?
N3 C20 C21 120.45(11) . . ?
C19 C20 C21 115.84(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C22 C23 120.56(11) . . ?
C30 C22 N3 121.09(11) . . ?
C23 C22 N3 118.23(10) . . ?
C27 C23 C22 118.37(12) . . ?
C27 C23 C24 120.70(11) . . ?
C22 C23 C24 120.92(11) . . ?
C23 C24 C26 112.98(11) . . ?
C23 C24 C25 112.01(10) . . ?
C26 C24 C25 109.48(11) . . ?
C23 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 121.28(13) . . ?
C28 C27 H27 119.4 . . ?
C23 C27 H27 119.4 . . ?
C29 C28 C27 119.97(12) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.24(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C22 118.52(12) . . ?
C29 C30 C31 119.10(12) . . ?
C22 C30 C31 122.35(11) . . ?
C30 C31 C33 110.55(11) . . ?
C30 C31 C32 112.19(12) . . ?
C33 C31 C32 110.25(12) . . ?
C30 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 106.24(11) . . ?
O1 C34 H34A 110.5 . . ?
C35 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 104.84(11) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 102.17(12) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O1 C37 C36 104.67(11) . . ?
O1 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
O1 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.12(15) . . . . ?
Mg1 N1 C1 C2 151.83(10) . . . . ?
N1 C1 C2 C3 0.09(17) . . . . ?
C1 C2 C3 C4 -0.02(18) . . . . ?
C1 N1 C4 C3 0.10(16) . . . . ?
Mg1 N1 C4 C3 -149.27(11) . . . . ?
C2 C3 C4 N1 -0.05(18) . . . . ?
C17 N2 C5 C13 -95.77(13) . . . . ?
Mg1 N2 C5 C13 83.92(12) . . . . ?
C17 N2 C5 C6 86.87(13) . . . . ?
Mg1 N2 C5 C6 -93.44(11) . . . . ?
C13 C5 C6 C10 1.75(17) . . . . ?
N2 C5 C6 C10 179.14(10) . . . . ?
C13 C5 C6 C7 -175.65(11) . . . . ?
N2 C5 C6 C7 1.74(17) . . . . ?
C10 C6 C7 C9 60.04(17) . . . . ?
C5 C6 C7 C9 -122.57(15) . . . . ?
C10 C6 C7 C8 -63.98(16) . . . . ?
C5 C6 C7 C8 113.41(14) . . . . ?
C5 C6 C10 C11 -0.94(18) . . . . ?
C7 C6 C10 C11 176.54(12) . . . . ?
C6 C10 C11 C12 -0.39(19) . . . . ?
C10 C11 C12 C13 0.93(19) . . . . ?
C11 C12 C13 C5 -0.10(18) . . . . ?
C11 C12 C13 C14 -178.82(11) . . . . ?
C6 C5 C13 C12 -1.25(17) . . . . ?
N2 C5 C13 C12 -178.57(10) . . . . ?
C6 C5 C13 C14 177.42(11) . . . . ?
N2 C5 C13 C14 0.10(17) . . . . ?
C12 C13 C14 C16 63.16(15) . . . . ?
C5 C13 C14 C16 -115.51(13) . . . . ?
C12 C13 C14 C15 -59.89(15) . . . . ?
C5 C13 C14 C15 121.44(13) . . . . ?
C5 N2 C17 C19 -166.65(11) . . . . ?
Mg1 N2 C17 C19 13.65(15) . . . . ?
C5 N2 C17 C18 12.06(16) . . . . ?
Mg1 N2 C17 C18 -167.65(9) . . . . ?
N2 C17 C19 C20 13.6(2) . . . . ?
C18 C17 C19 C20 -165.19(12) . . . . ?
C22 N3 C20 C19 172.31(11) . . . . ?
Mg1 N3 C20 C19 -10.65(15) . . . . ?
C22 N3 C20 C21 -5.34(16) . . . . ?
Mg1 N3 C20 C21 171.70(9) . . . . ?
C17 C19 C20 N3 -15.3(2) . . . . ?
C17 C19 C20 C21 162.43(12) . . . . ?
C20 N3 C22 C30 81.40(14) . . . . ?
Mg1 N3 C22 C30 -95.59(12) . . . . ?
C20 N3 C22 C23 -102.54(13) . . . . ?
Mg1 N3 C22 C23 80.46(12) . . . . ?
C30 C22 C23 C27 -2.38(18) . . . . ?
N3 C22 C23 C27 -178.46(11) . . . . ?
C30 C22 C23 C24 177.93(11) . . . . ?
N3 C22 C23 C24 1.86(16) . . . . ?
C27 C23 C24 C26 22.81(16) . . . . ?
C22 C23 C24 C26 -157.51(11) . . . . ?
C27 C23 C24 C25 -101.38(14) . . . . ?
C22 C23 C24 C25 78.29(14) . . . . ?
C22 C23 C27 C28 0.94(19) . . . . ?
C24 C23 C27 C28 -179.37(12) . . . . ?
C23 C27 C28 C29 0.9(2) . . . . ?
C27 C28 C29 C30 -1.4(2) . . . . ?
C28 C29 C30 C22 0.0(2) . . . . ?
C28 C29 C30 C31 178.30(13) . . . . ?
C23 C22 C30 C29 1.92(18) . . . . ?
N3 C22 C30 C29 177.88(11) . . . . ?
C23 C22 C30 C31 -176.32(11) . . . . ?
N3 C22 C30 C31 -0.35(18) . . . . ?
C29 C30 C31 C33 -71.88(16) . . . . ?
C22 C30 C31 C33 106.35(14) . . . . ?
C29 C30 C31 C32 51.63(17) . . . . ?
C22 C30 C31 C32 -130.15(13) . . . . ?
C37 O1 C34 C35 9.53(16) . . . . ?
Mg1 O1 C34 C35 -163.66(10) . . . . ?
O1 C34 C35 C36 13.78(18) . . . . ?
C34 C35 C36 C37 -30.81(17) . . . . ?
C34 O1 C37 C36 -29.55(14) . . . . ?
Mg1 O1 C37 C36 143.91(9) . . . . ?
C35 C36 C37 O1 36.82(14) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041

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

data_evb196
_database_code_depnum_ccdc_archive 'CCDC 2073562'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H88 Al2 Mg O6'
_chemical_formula_weight         1127.69

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

_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                   18.7709(5)
_cell_length_b                   13.0019(3)
_cell_length_c                   25.8666(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.115(2)
_cell_angle_gamma                90
_cell_volume                     6311.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8994
_cell_measurement_theta_min      3.7960
_cell_measurement_theta_max      71.2260


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35631
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.805
_diffrn_reflns_theta_max         73.397
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12426
_reflns_number_gt                8267
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WINGX'
_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)+(0.0509P)²+2.4342P] 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         12426
_refine_ls_number_parameters     734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.39881(4) 0.74269(5) 0.88584(3) 0.03359(17) Uani 1 1 d . . . . .
Al2 Al 0.89995(4) 0.85077(6) 0.85013(3) 0.03915(19) Uani 1 1 d . . . . .
Mg1 Mg 0.75197(4) 0.73781(6) 0.59488(3) 0.02788(17) Uani 1 1 d . . . . .
O1 O 0.75600(8) 0.60697(12) 0.54866(6) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.83890(8) 0.80305(12) 0.55519(6) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.82388(8) 0.67197(11) 0.64733(6) 0.0301(3) Uani 1 1 d . . . . .
O4 O 0.74595(8) 0.87096(12) 0.64099(6) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.66769(8) 0.67421(12) 0.63594(6) 0.0303(3) Uani 1 1 d . . . . .
O6 O 0.68004(8) 0.80267(12) 0.54096(6) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.47897(12) 0.84517(18) 0.88990(9) 0.0355(5) Uani 1 1 d . . . . .
C2 C 0.48167(13) 0.92659(19) 0.92511(10) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.444867 0.931969 0.949662 0.046 Uiso 1 1 calc R U . . .
C3 C 0.53539(15) 1.0001(2) 0.92608(11) 0.0476(7) Uani 1 1 d . . . . .
H3 H 0.534955 1.054109 0.950830 0.057 Uiso 1 1 calc R U . . .
C4 C 0.58903(15) 0.9941(2) 0.89100(12) 0.0541(8) Uani 1 1 d . . . . .
H4 H 0.625894 1.044136 0.891159 0.065 Uiso 1 1 calc R U . . .
C5 C 0.58924(14) 0.9151(2) 0.85551(12) 0.0549(8) Uani 1 1 d . . . . .
H5 H 0.626456 0.910287 0.831258 0.066 Uiso 1 1 calc R U . . .
C6 C 0.53503(14) 0.8424(2) 0.85521(10) 0.0442(6) Uani 1 1 d . . . . .
H6 H 0.536114 0.788621 0.830381 0.053 Uiso 1 1 calc R U . . .
C7 C 0.43819(12) 0.61522(18) 0.85278(9) 0.0340(5) Uani 1 1 d . . . . .
C8 C 0.47851(13) 0.5460(2) 0.88267(11) 0.0430(6) Uani 1 1 d . . . . .
H8 H 0.482683 0.557435 0.918876 0.052 Uiso 1 1 calc R U . . .
C9 C 0.51251(15) 0.4618(2) 0.86195(14) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.540010 0.417501 0.883678 0.068 Uiso 1 1 calc R U . . .
C10 C 0.50648(16) 0.4421(2) 0.80964(15) 0.0605(9) Uani 1 1 d . . . . .
H10 H 0.529615 0.384171 0.795159 0.073 Uiso 1 1 calc R U . . .
C11 C 0.46682(15) 0.5068(2) 0.77873(12) 0.0529(8) Uani 1 1 d . . . . .
H11 H 0.462128 0.493597 0.742707 0.064 Uiso 1 1 calc R U . . .
C12 C 0.43356(14) 0.5916(2) 0.80000(10) 0.0419(6) Uani 1 1 d . . . . .
H12 H 0.406462 0.635512 0.777833 0.050 Uiso 1 1 calc R U . . .
C13 C 0.31986(13) 0.79729(18) 0.84026(10) 0.0373(6) Uani 1 1 d . . . . .
C14 C 0.33624(15) 0.8244(2) 0.78956(11) 0.0482(7) Uani 1 1 d . . . . .
H14 H 0.384801 0.823649 0.779890 0.058 Uiso 1 1 calc R U . . .
C15 C 0.28520(18) 0.8525(2) 0.75258(13) 0.0606(8) Uani 1 1 d . . . . .
H15 H 0.298978 0.870568 0.718622 0.073 Uiso 1 1 calc R U . . .
C16 C 0.21438(18) 0.8538(2) 0.76564(14) 0.0637(9) Uani 1 1 d . . . . .
H16 H 0.178864 0.871451 0.740522 0.076 Uiso 1 1 calc R U . . .
C17 C 0.19549(15) 0.8295(2) 0.81506(14) 0.0578(9) Uani 1 1 d . . . . .
H17 H 0.146767 0.830973 0.824313 0.069 Uiso 1 1 calc R U . . .
C18 C 0.24752(14) 0.80272(19) 0.85178(12) 0.0456(7) Uani 1 1 d . . . . .
H18 H 0.233270 0.787542 0.885982 0.055 Uiso 1 1 calc R U . . .
C19 C 0.36754(13) 0.71163(18) 0.95834(10) 0.0366(6) Uani 1 1 d . . . . .
C20 C 0.30176(14) 0.66790(19) 0.97042(10) 0.0405(6) Uani 1 1 d . . . . .
H20 H 0.269822 0.650299 0.942885 0.049 Uiso 1 1 calc R U . . .
C21 C 0.28105(15) 0.6491(2) 1.02086(11) 0.0468(7) Uani 1 1 d . . . . .
H21 H 0.236217 0.618087 1.027198 0.056 Uiso 1 1 calc R U . . .
C22 C 0.32573(16) 0.6754(2) 1.06165(11) 0.0495(7) Uani 1 1 d . . . . .
H22 H 0.311732 0.663497 1.096232 0.059 Uiso 1 1 calc R U . . .
C23 C 0.39096(16) 0.7193(2) 1.05178(11) 0.0478(7) Uani 1 1 d . . . . .
H23 H 0.422045 0.738103 1.079623 0.057 Uiso 1 1 calc R U . . .
C24 C 0.41117(14) 0.73601(19) 1.00110(10) 0.0409(6) Uani 1 1 d . . . . .
H24 H 0.456659 0.765304 0.995181 0.049 Uiso 1 1 calc R U . . .
C25 C 0.97478(14) 0.8115(2) 0.90357(10) 0.0408(6) Uani 1 1 d . . . . .
C26 C 0.98365(13) 0.8650(2) 0.95002(10) 0.0401(6) Uani 1 1 d . . . . .
H26 H 0.952714 0.921052 0.956682 0.048 Uiso 1 1 calc R U . . .
C27 C 1.03525(14) 0.8403(2) 0.98684(11) 0.0488(7) Uani 1 1 d . . . . .
H27 H 1.038738 0.878879 1.017984 0.059 Uiso 1 1 calc R U . . .
C28 C 1.08166(15) 0.7600(2) 0.97857(11) 0.0509(7) Uani 1 1 d . . . . .
H28 H 1.117104 0.742906 1.003834 0.061 Uiso 1 1 calc R U . . .
C29 C 1.07594(16) 0.7051(2) 0.93326(12) 0.0561(8) Uani 1 1 d . . . . .
H29 H 1.107807 0.650062 0.926762 0.067 Uiso 1 1 calc R U . . .
C30 C 1.02333(16) 0.7306(2) 0.89706(11) 0.0549(8) Uani 1 1 d . . . . .
H30 H 1.019977 0.691203 0.866188 0.066 Uiso 1 1 calc R U . . .
C31 C 0.86234(14) 0.9920(2) 0.86571(9) 0.0399(6) Uani 1 1 d . . . . .
C32 C 0.91148(14) 1.0692(2) 0.87893(10) 0.0424(6) Uani 1 1 d . . . . .
H32 H 0.959873 1.050170 0.884547 0.051 Uiso 1 1 calc R U . . .
C33 C 0.89330(15) 1.1714(2) 0.88421(10) 0.0443(6) Uani 1 1 d . . . . .
H33 H 0.928591 1.220496 0.893899 0.053 Uiso 1 1 calc R U . . .
C34 C 0.82410(15) 1.2021(2) 0.87543(11) 0.0487(7) Uani 1 1 d . . . . .
H34 H 0.811377 1.272523 0.878466 0.058 Uiso 1 1 calc R U . . .
C35 C 0.77341(16) 1.1299(2) 0.86220(12) 0.0548(7) Uani 1 1 d . . . . .
H35 H 0.725436 1.150236 0.855799 0.066 Uiso 1 1 calc R U . . .
C36 C 0.79259(15) 1.0271(2) 0.85823(11) 0.0499(7) Uani 1 1 d . . . . .
H36 H 0.756472 0.978302 0.850014 0.060 Uiso 1 1 calc R U . . .
C37 C 0.94752(13) 0.8694(2) 0.78160(9) 0.0377(6) Uani 1 1 d . . . . .
C38 C 0.93552(14) 0.9565(2) 0.75107(10) 0.0438(6) Uani 1 1 d . . . . .
H38 H 0.901879 1.006091 0.762110 0.053 Uiso 1 1 calc R U . . .
C39 C 0.97112(16) 0.9736(2) 0.70489(11) 0.0524(7) Uani 1 1 d . . . . .
H39 H 0.961578 1.033835 0.685135 0.063 Uiso 1 1 calc R U . . .
C40 C 1.02037(15) 0.9024(3) 0.68807(11) 0.0575(8) Uani 1 1 d . . . . .
H40 H 1.045012 0.913766 0.656849 0.069 Uiso 1 1 calc R U . . .
C41 C 1.03346(14) 0.8153(3) 0.71662(11) 0.0530(7) Uani 1 1 d . . . . .
H41 H 1.066760 0.765657 0.705112 0.064 Uiso 1 1 calc R U . . .
C42 C 0.99795(13) 0.8002(2) 0.76213(10) 0.0449(7) Uani 1 1 d . . . . .
H42 H 1.008106 0.739640 0.781445 0.054 Uiso 1 1 calc R U . . .
C43 C 0.82505(15) 0.7395(2) 0.84782(10) 0.0433(6) Uani 1 1 d . . . . .
C44 C 0.83916(18) 0.6402(2) 0.86676(11) 0.0551(8) Uani 1 1 d . . . . .
H44 H 0.884747 0.626421 0.881779 0.066 Uiso 1 1 calc R U . . .
C45 C 0.7894(2) 0.5612(2) 0.86447(12) 0.0671(9) Uani 1 1 d . . . . .
H45 H 0.801534 0.495050 0.877433 0.081 Uiso 1 1 calc R U . . .
C46 C 0.7226(2) 0.5784(3) 0.84358(13) 0.0659(9) Uani 1 1 d . . . . .
H46 H 0.688324 0.524681 0.842523 0.079 Uiso 1 1 calc R U . . .
C47 C 0.70595(17) 0.6739(3) 0.82424(12) 0.0593(8) Uani 1 1 d . . . . .
H47 H 0.660069 0.686548 0.809443 0.071 Uiso 1 1 calc R U . . .
C48 C 0.75649(15) 0.7520(2) 0.82641(11) 0.0508(7) Uani 1 1 d . . . . .
H48 H 0.743845 0.817317 0.812618 0.061 Uiso 1 1 calc R U . . .
C49 C 0.70361(13) 0.52350(18) 0.54916(10) 0.0368(6) Uani 1 1 d . . . . .
H49A H 0.654702 0.551119 0.544864 0.044 Uiso 1 1 calc R U . . .
H49B H 0.706847 0.485068 0.582159 0.044 Uiso 1 1 calc R U . . .
C50 C 0.72155(15) 0.4552(2) 0.50476(11) 0.0486(7) Uani 1 1 d . . . . .
H50A H 0.696635 0.477486 0.472590 0.058 Uiso 1 1 calc R U . A 1
H50B H 0.709039 0.382724 0.512014 0.058 Uiso 1 1 calc R U . A 1
C51 C 0.80054(17) 0.4686(2) 0.50091(13) 0.0424(8) Uani 0.894(6) 1 d . . P B 1
H51A H 0.817445 0.448620 0.466315 0.051 Uiso 0.894(6) 1 calc R U P B 1
H51B H 0.826435 0.427994 0.527644 0.051 Uiso 0.894(6) 1 calc R U P B 1
C51A C 0.7734(15) 0.502(2) 0.4764(11) 0.0424(8) Uani 0.106(6) 1 d . . P B 2
H51C H 0.751805 0.535285 0.445356 0.051 Uiso 0.106(6) 1 calc R U P B 2
H51D H 0.808720 0.451029 0.465032 0.051 Uiso 0.106(6) 1 calc R U P B 2
C52 C 0.80905(13) 0.5819(2) 0.51002(9) 0.0378(6) Uani 1 1 d . . . . .
H52A H 0.857695 0.597935 0.523132 0.045 Uiso 1 1 calc R U . B 1
H52B H 0.799994 0.620976 0.477704 0.045 Uiso 1 1 calc R U . B 1
C53 C 0.83677(15) 0.8527(2) 0.50490(11) 0.0558(8) Uani 1 1 d . . . . .
H53A H 0.795209 0.899369 0.502057 0.067 Uiso 1 1 calc R U . . .
H53B H 0.832851 0.800577 0.477093 0.067 Uiso 1 1 calc R U . . .
C54 C 0.90365(18) 0.9115(3) 0.50030(12) 0.0706(10) Uani 1 1 d . . . . .
H54A H 0.893127 0.985230 0.494524 0.085 Uiso 1 1 calc R U . . .
H54B H 0.931279 0.885681 0.470769 0.085 Uiso 1 1 calc R U . . .
C55 C 0.94527(14) 0.8974(2) 0.54983(11) 0.0464(7) Uani 1 1 d . . . . .
H55A H 0.939708 0.957551 0.572883 0.056 Uiso 1 1 calc R U . . .
H55B H 0.996532 0.887136 0.543145 0.056 Uiso 1 1 calc R U . . .
C56 C 0.91299(12) 0.8026(2) 0.57301(10) 0.0409(6) Uani 1 1 d . . . . .
H56A H 0.937686 0.739971 0.560965 0.049 Uiso 1 1 calc R U . . .
H56B H 0.916140 0.805129 0.611236 0.049 Uiso 1 1 calc R U . . .
C57 C 0.86435(13) 0.57737(19) 0.63928(9) 0.0367(6) Uani 1 1 d . . . . .
H57A H 0.893919 0.583218 0.608145 0.044 Uiso 1 1 calc R U . . .
H57B H 0.831834 0.517913 0.634923 0.044 Uiso 1 1 calc R U . . .
C58 C 0.91086(13) 0.5645(2) 0.68726(9) 0.0390(6) Uani 1 1 d . . . . .
H58A H 0.918668 0.490969 0.695437 0.047 Uiso 1 1 calc R U . . .
H58B H 0.957569 0.598687 0.683231 0.047 Uiso 1 1 calc R U . . .
C59 C 0.86765(13) 0.61660(19) 0.72833(10) 0.0394(6) Uani 1 1 d . . . . .
H59A H 0.828187 0.572155 0.739864 0.047 Uiso 1 1 calc R U . . .
H59B H 0.897741 0.636185 0.758609 0.047 Uiso 1 1 calc R U . . .
C60 C 0.84017(13) 0.70961(19) 0.69987(9) 0.0352(5) Uani 1 1 d . . . . .
H60A H 0.796838 0.736919 0.716223 0.042 Uiso 1 1 calc R U . . .
H60B H 0.876730 0.764454 0.699243 0.042 Uiso 1 1 calc R U . . .
C61 C 0.79366(13) 0.95925(18) 0.63715(10) 0.0384(6) Uani 1 1 d . . . . .
H61A H 0.791613 0.988474 0.601813 0.046 Uiso 1 1 calc R U . . .
H61B H 0.843409 0.938829 0.645385 0.046 Uiso 1 1 calc R U . . .
C62 C 0.76764(15) 1.03667(19) 0.67601(11) 0.0451(6) Uani 1 1 d . . . . .
H62A H 0.731276 1.082935 0.660404 0.054 Uiso 1 1 calc R U . . .
H62B H 0.807461 1.078457 0.690318 0.054 Uiso 1 1 calc R U . . .
C63 C 0.73583(14) 0.96872(19) 0.71713(10) 0.0422(6) Uani 1 1 d . . . . .
H63A H 0.773236 0.937986 0.739791 0.051 Uiso 1 1 calc R U . . .
H63B H 0.701752 1.007169 0.738560 0.051 Uiso 1 1 calc R U . . .
C64 C 0.69865(13) 0.88827(19) 0.68455(9) 0.0373(6) Uani 1 1 d . . . . .
H64A H 0.692067 0.824093 0.704496 0.045 Uiso 1 1 calc R U . . .
H64B H 0.651449 0.913164 0.672245 0.045 Uiso 1 1 calc R U . . .
C65 C 0.67440(13) 0.59917(18) 0.67814(9) 0.0347(5) Uani 1 1 d . . . . .
H65A H 0.699653 0.629864 0.708343 0.042 Uiso 1 1 calc R U . . .
H65B H 0.701141 0.537816 0.666784 0.042 Uiso 1 1 calc R U . . .
C66 C 0.59918(13) 0.5704(2) 0.69172(10) 0.0419(6) Uani 1 1 d . . . . .
H66A H 0.595601 0.554074 0.728961 0.050 Uiso 1 1 calc R U . . .
H66B H 0.582217 0.510766 0.671144 0.050 Uiso 1 1 calc R U . . .
C67 C 0.55743(13) 0.6667(2) 0.67797(10) 0.0444(6) Uani 1 1 d . . . . .
H67A H 0.506340 0.651098 0.671791 0.053 Uiso 1 1 calc R U . . .
H67B H 0.562089 0.719312 0.705479 0.053 Uiso 1 1 calc R U . . .
C68 C 0.59260(12) 0.7012(2) 0.62901(10) 0.0382(6) Uani 1 1 d . . . . .
H68A H 0.571580 0.665362 0.598578 0.046 Uiso 1 1 calc R U . . .
H68B H 0.586949 0.776285 0.624109 0.046 Uiso 1 1 calc R U . . .
C69 C 0.65271(14) 0.90788(19) 0.54402(10) 0.0404(6) Uani 1 1 d . . . . .
H69A H 0.691390 0.958291 0.538645 0.049 Uiso 1 1 calc R U . . .
H69B H 0.631585 0.920687 0.578195 0.049 Uiso 1 1 calc R U . . .
C70 C 0.59664(14) 0.9163(2) 0.50150(10) 0.0445(6) Uani 1 1 d . . . . .
H70A H 0.549284 0.894923 0.513840 0.053 Uiso 1 1 calc R U . . .
H70B H 0.593462 0.987346 0.487912 0.053 Uiso 1 1 calc R U . . .
C71 C 0.62361(15) 0.8431(2) 0.46119(10) 0.0494(7) Uani 1 1 d . . . . .
H71A H 0.584533 0.819903 0.437745 0.059 Uiso 1 1 calc R U . . .
H71B H 0.661407 0.875335 0.440486 0.059 Uiso 1 1 calc R U . . .
C72 C 0.65257(14) 0.7558(2) 0.49306(10) 0.0434(6) Uani 1 1 d . . . . .
H72A H 0.614517 0.705507 0.500548 0.052 Uiso 1 1 calc R U . . .
H72B H 0.691164 0.720028 0.474681 0.052 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 C13 2.005(2) . ?
Al1 C1 2.011(2) . ?
Al1 C7 2.012(2) . ?
Al1 C19 2.017(3) . ?
Al2 C31 2.010(3) . ?
Al2 C37 2.015(3) . ?
Al2 C25 2.017(3) . ?
Al2 C43 2.017(3) . ?
Mg1 O3 2.0795(16) . ?
Mg1 O1 2.0814(17) . ?
Mg1 O5 2.0928(16) . ?
Mg1 O6 2.0991(16) . ?
Mg1 O4 2.1066(17) . ?
Mg1 O2 2.1217(17) . ?
O1 C52 1.461(3) . ?
O1 C49 1.465(3) . ?
O2 C53 1.452(3) . ?
O2 C56 1.457(3) . ?
O3 C57 1.463(3) . ?
O3 C60 1.471(3) . ?
O4 C61 1.461(3) . ?
O4 C64 1.465(3) . ?
O5 C68 1.460(3) . ?
O5 C65 1.468(3) . ?
O6 C69 1.464(3) . ?
O6 C72 1.466(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(3) . ?
C13 C14 1.398(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.400(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C30 1.404(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.398(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.400(4) . ?
C43 C44 1.405(4) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.495(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51A 1.37(3) . ?
C50 C51 1.498(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.500(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A C52 1.50(3) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.476(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.499(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.513(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.502(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.510(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.506(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.509(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.515(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.508(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.511(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.506(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.499(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 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
C13 Al1 C1 109.86(10) . . ?
C13 Al1 C7 108.37(10) . . ?
C1 Al1 C7 106.70(10) . . ?
C13 Al1 C19 113.11(11) . . ?
C1 Al1 C19 108.36(10) . . ?
C7 Al1 C19 110.26(10) . . ?
C31 Al2 C37 103.29(11) . . ?
C31 Al2 C25 109.63(11) . . ?
C37 Al2 C25 108.59(11) . . ?
C31 Al2 C43 114.42(11) . . ?
C37 Al2 C43 112.39(10) . . ?
C25 Al2 C43 108.34(11) . . ?
O3 Mg1 O1 90.45(7) . . ?
O3 Mg1 O5 89.64(6) . . ?
O1 Mg1 O5 90.28(6) . . ?
O3 Mg1 O6 179.04(7) . . ?
O1 Mg1 O6 88.67(7) . . ?
O5 Mg1 O6 90.76(6) . . ?
O3 Mg1 O4 90.58(6) . . ?
O1 Mg1 O4 178.89(7) . . ?
O5 Mg1 O4 89.31(6) . . ?
O6 Mg1 O4 90.30(6) . . ?
O3 Mg1 O2 89.12(6) . . ?
O1 Mg1 O2 90.69(7) . . ?
O5 Mg1 O2 178.44(7) . . ?
O6 Mg1 O2 90.50(7) . . ?
O4 Mg1 O2 89.75(7) . . ?
C52 O1 C49 107.90(17) . . ?
C52 O1 Mg1 127.43(13) . . ?
C49 O1 Mg1 124.66(13) . . ?
C53 O2 C56 107.15(18) . . ?
C53 O2 Mg1 127.10(14) . . ?
C56 O2 Mg1 125.72(14) . . ?
C57 O3 C60 108.18(16) . . ?
C57 O3 Mg1 125.85(13) . . ?
C60 O3 Mg1 125.90(13) . . ?
C61 O4 C64 108.24(17) . . ?
C61 O4 Mg1 124.59(14) . . ?
C64 O4 Mg1 126.98(13) . . ?
C68 O5 C65 108.65(16) . . ?
C68 O5 Mg1 125.46(13) . . ?
C65 O5 Mg1 125.82(13) . . ?
C69 O6 C72 108.46(17) . . ?
C69 O6 Mg1 124.14(13) . . ?
C72 O6 Mg1 127.28(14) . . ?
C2 C1 C6 114.8(2) . . ?
C2 C1 Al1 123.64(19) . . ?
C6 C1 Al1 121.45(19) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.7(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
C8 C7 C12 114.8(2) . . ?
C8 C7 Al1 119.63(19) . . ?
C12 C7 Al1 125.36(19) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 122.8(3) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C18 C13 C14 114.8(2) . . ?
C18 C13 Al1 127.0(2) . . ?
C14 C13 Al1 117.86(19) . . ?
C15 C14 C13 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C24 C19 C20 114.9(2) . . ?
C24 C19 Al1 120.86(19) . . ?
C20 C19 Al1 124.24(19) . . ?
C21 C20 C19 123.0(3) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 123.0(3) . . ?
C23 C24 H24 118.5 . . ?
C19 C24 H24 118.5 . . ?
C26 C25 C30 114.2(2) . . ?
C26 C25 Al2 122.3(2) . . ?
C30 C25 Al2 123.5(2) . . ?
C27 C26 C25 123.2(3) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 123.6(3) . . ?
C29 C30 H30 118.2 . . ?
C25 C30 H30 118.2 . . ?
C36 C31 C32 114.2(2) . . ?
C36 C31 Al2 127.1(2) . . ?
C32 C31 Al2 118.11(19) . . ?
C33 C32 C31 123.5(3) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 123.3(3) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?
C38 C37 C42 114.7(2) . . ?
C38 C37 Al2 121.72(19) . . ?
C42 C37 Al2 123.4(2) . . ?
C37 C38 C39 122.5(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 123.7(3) . . ?
C41 C42 H42 118.1 . . ?
C37 C42 H42 118.1 . . ?
C48 C43 C44 114.2(3) . . ?
C48 C43 Al2 124.3(2) . . ?
C44 C43 Al2 121.5(2) . . ?
C45 C44 C43 122.9(3) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C43 123.6(3) . . ?
C47 C48 H48 118.2 . . ?
C43 C48 H48 118.2 . . ?
O1 C49 C50 105.79(19) . . ?
O1 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O1 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51A C50 C49 108.5(10) . . ?
C49 C50 C51 102.7(2) . . ?
C49 C50 H50A 111.2 . . ?
C51 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C51 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 C52 101.9(2) . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
C52 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
C50 C51A C52 108.1(16) . . ?
C50 C51A H51C 110.1 . . ?
C52 C51A H51C 110.1 . . ?
C50 C51A H51D 110.1 . . ?
C52 C51A H51D 110.1 . . ?
H51C C51A H51D 108.4 . . ?
O1 C52 C51 104.7(2) . . ?
O1 C52 C51A 104.3(10) . . ?
O1 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O1 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O2 C53 C54 107.1(2) . . ?
O2 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O2 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 107.3(2) . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 C56 103.5(2) . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C56 C55 H55B 111.1 . . ?
H55A C55 H55B 109.0 . . ?
O2 C56 C55 105.1(2) . . ?
O2 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O2 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O3 C57 C58 105.61(18) . . ?
O3 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O3 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 C57 102.62(19) . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 101.5(2) . . ?
C60 C59 H59A 111.5 . . ?
C58 C59 H59A 111.5 . . ?
C60 C59 H59B 111.5 . . ?
C58 C59 H59B 111.5 . . ?
H59A C59 H59B 109.3 . . ?
O3 C60 C59 104.37(19) . . ?
O3 C60 H60A 110.9 . . ?
C59 C60 H60A 110.9 . . ?
O3 C60 H60B 110.9 . . ?
C59 C60 H60B 110.9 . . ?
H60A C60 H60B 108.9 . . ?
O4 C61 C62 105.8(2) . . ?
O4 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O4 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 102.5(2) . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 101.4(2) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
O4 C64 C63 104.82(19) . . ?
O4 C64 H64A 110.8 . . ?
C63 C64 H64A 110.8 . . ?
O4 C64 H64B 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
O5 C65 C66 105.70(19) . . ?
O5 C65 H65A 110.6 . . ?
C66 C65 H65A 110.6 . . ?
O5 C65 H65B 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C65 C66 C67 102.9(2) . . ?
C65 C66 H66A 111.2 . . ?
C67 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C67 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C68 C67 C66 102.1(2) . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O5 C68 C67 105.23(19) . . ?
O5 C68 H68A 110.7 . . ?
C67 C68 H68A 110.7 . . ?
O5 C68 H68B 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
O6 C69 C70 105.55(19) . . ?
O6 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O6 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C71 C70 C69 102.7(2) . . ?
C71 C70 H70A 111.2 . . ?
C69 C70 H70A 111.2 . . ?
C71 C70 H70B 111.2 . . ?
C69 C70 H70B 111.2 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 102.8(2) . . ?
C72 C71 H71A 111.2 . . ?
C70 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
C70 C71 H71B 111.2 . . ?
H71A C71 H71B 109.1 . . ?
O6 C72 C71 105.5(2) . . ?
O6 C72 H72A 110.6 . . ?
C71 C72 H72A 110.6 . . ?
O6 C72 H72B 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(4) . . . . ?
Al1 C1 C2 C3 -176.72(19) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
Al1 C1 C6 C5 176.8(2) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
Al1 C7 C8 C9 -174.1(2) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
Al1 C7 C12 C11 174.45(19) . . . . ?
C18 C13 C14 C15 -1.5(4) . . . . ?
Al1 C13 C14 C15 172.8(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C14 C13 C18 C17 2.2(4) . . . . ?
Al1 C13 C18 C17 -171.4(2) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
Al1 C19 C20 C21 -178.77(19) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
Al1 C19 C24 C23 177.77(19) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
Al2 C25 C26 C27 -179.0(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
Al2 C25 C30 C29 178.4(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
Al2 C31 C32 C33 171.7(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 -1.8(5) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
Al2 C31 C36 C35 -169.4(2) . . . . ?
C42 C37 C38 C39 -0.2(4) . . . . ?
Al2 C37 C38 C39 176.23(19) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C37 0.5(4) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
Al2 C37 C42 C41 -176.4(2) . . . . ?
C48 C43 C44 C45 -0.1(4) . . . . ?
Al2 C43 C44 C45 -178.2(2) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C43 -0.3(4) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
Al2 C43 C48 C47 178.7(2) . . . . ?
C52 O1 C49 C50 -7.5(3) . . . . ?
Mg1 O1 C49 C50 171.59(16) . . . . ?
O1 C49 C50 C51A -7.8(15) . . . . ?
O1 C49 C50 C51 30.1(3) . . . . ?
C49 C50 C51 C52 -40.6(3) . . . . ?
C49 C50 C51A C52 20(2) . . . . ?
C49 O1 C52 C51 -18.2(3) . . . . ?
Mg1 O1 C52 C51 162.74(17) . . . . ?
C49 O1 C52 C51A 18.6(13) . . . . ?
Mg1 O1 C52 C51A -160.4(13) . . . . ?
C50 C51 C52 O1 36.5(3) . . . . ?
C50 C51A C52 O1 -24(2) . . . . ?
C56 O2 C53 C54 -18.3(3) . . . . ?
Mg1 O2 C53 C54 163.8(2) . . . . ?
O2 C53 C54 C55 -1.2(4) . . . . ?
C53 C54 C55 C56 19.3(3) . . . . ?
C53 O2 C56 C55 30.6(3) . . . . ?
Mg1 O2 C56 C55 -151.45(16) . . . . ?
C54 C55 C56 O2 -30.4(3) . . . . ?
C60 O3 C57 C58 -5.0(2) . . . . ?
Mg1 O3 C57 C58 177.76(14) . . . . ?
O3 C57 C58 C59 28.8(2) . . . . ?
C57 C58 C59 C60 -41.0(2) . . . . ?
C57 O3 C60 C59 -21.0(2) . . . . ?
Mg1 O3 C60 C59 156.23(14) . . . . ?
C58 C59 C60 O3 38.4(2) . . . . ?
C64 O4 C61 C62 -6.7(2) . . . . ?
Mg1 O4 C61 C62 178.01(15) . . . . ?
O4 C61 C62 C63 29.8(2) . . . . ?
C61 C62 C63 C64 -40.7(2) . . . . ?
C61 O4 C64 C63 -19.4(2) . . . . ?
Mg1 O4 C64 C63 155.78(15) . . . . ?
C62 C63 C64 O4 37.3(2) . . . . ?
C68 O5 C65 C66 7.6(2) . . . . ?
Mg1 O5 C65 C66 -175.17(15) . . . . ?
O5 C65 C66 C67 -29.0(2) . . . . ?
C65 C66 C67 C68 38.7(3) . . . . ?
C65 O5 C68 C67 17.1(2) . . . . ?
Mg1 O5 C68 C67 -160.12(15) . . . . ?
C66 C67 C68 O5 -34.6(2) . . . . ?
C72 O6 C69 C70 10.5(3) . . . . ?
Mg1 O6 C69 C70 -173.28(15) . . . . ?
O6 C69 C70 C71 -30.6(3) . . . . ?
C69 C70 C71 C72 38.6(3) . . . . ?
C69 O6 C72 C71 14.0(3) . . . . ?
Mg1 O6 C72 C71 -162.05(16) . . . . ?
C70 C71 C72 O6 -32.8(3) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044

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

data_al(tolyl)3_auto(1)
_database_code_depnum_ccdc_archive 'CCDC 2288827'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 Al O'
_chemical_formula_sum            'C25 H31 Al O'
_chemical_formula_weight         374.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   14.26750(10)
_cell_length_b                   13.07620(10)
_cell_length_c                   47.5036(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8862.49(10)
_cell_formula_units_Z            16

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    224879
_cell_measurement_theta_min      2.7700
_cell_measurement_theta_max      73.1020

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_min  0.25778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            292014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.506
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17374
_reflns_number_total             17727
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         17727
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+1.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(2)
 0.46(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C11(H11A,H11B), C13(H13A,H13B), C16(H16A,H16B),
 C18(H18A,H18B), C21(H21A,H21B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
 C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C47(H47), C48(H48), C50(H50),
  C51(H51), C54(H54), C55(H55), C57(H57), C58(H58), C61(H61), C62(H62),
 C64(H64), C65(H65), C68(H68), C69(H69), C71(H71), C72(H72), C75(H75), C76(H76),
  C78(H78), C79(H79), C82(H82), C83(H83), C85(H85), C86(H86), C89(H89),
 C90(H90), C92(H92), C93(H93), C96(H96), C97(H97), C99(H99), C100(H100),
 C103(H103), C104(H104), C106(H106), C107(H107)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C52(H52A,
 H52B,H52C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C),
 C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C94(H94A,H94B,H94C), C101(H10D,H10E,
 H10F), C108(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.18317(5) 0.73601(5) 0.66444(2) 0.01881(15) Uani 1 1 d . . . . .
Al2 Al 0.36523(5) 0.73717(5) 0.33484(2) 0.01840(15) Uani 1 1 d . . . . .
Al3 Al 0.28865(5) 0.26365(5) 0.58810(2) 0.01876(15) Uani 1 1 d . . . . .
Al4 Al 0.47824(5) 0.25947(5) 0.40976(2) 0.01862(15) Uani 1 1 d . . . . .
O1 O 0.31049(12) 0.74925(14) 0.67594(4) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.49208(12) 0.74946(14) 0.32287(4) 0.0261(4) Uani 1 1 d . . . . .
O3 O 0.16091(11) 0.29126(13) 0.57691(4) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.35141(11) 0.28470(13) 0.42173(4) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.36823(18) 0.6595(2) 0.68171(6) 0.0308(6) Uani 1 1 d . . . . .
H6A H 0.429394 0.666772 0.672070 0.037 Uiso 1 1 calc R U . . .
H6B H 0.336876 0.597708 0.674222 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3839(3) 0.6473(3) 0.71298(7) 0.0463(8) Uani 1 1 d . . . . .
H7A H 0.421245 0.585686 0.716456 0.069 Uiso 1 1 calc R U . . .
H7B H 0.323333 0.641162 0.722534 0.069 Uiso 1 1 calc R U . . .
H7C H 0.417435 0.707233 0.720223 0.069 Uiso 1 1 calc R U . . .
C8 C 0.36051(19) 0.8476(2) 0.67590(6) 0.0313(6) Uani 1 1 d . . . . .
H8A H 0.423625 0.838578 0.684193 0.038 Uiso 1 1 calc R U . . .
H8B H 0.325844 0.897790 0.687531 0.038 Uiso 1 1 calc R U . . .
C9 C 0.36945(19) 0.8872(2) 0.64629(6) 0.0328(6) Uani 1 1 d . . . . .
H9A H 0.404312 0.837755 0.634870 0.049 Uiso 1 1 calc R U . . .
H9B H 0.403000 0.952635 0.646479 0.049 Uiso 1 1 calc R U . . .
H9C H 0.306874 0.897134 0.638234 0.049 Uiso 1 1 calc R U . . .
C11 C 0.11117(19) 0.3807(2) 0.58757(6) 0.0283(5) Uani 1 1 d . . . . .
H11A H 0.074033 0.411694 0.572167 0.034 Uiso 1 1 calc R U . . .
H11B H 0.157154 0.432177 0.594124 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0468(2) 0.3525(3) 0.61156(7) 0.0467(8) Uani 1 1 d . . . . .
H12A H 0.001356 0.301393 0.605123 0.070 Uiso 1 1 calc R U . . .
H12B H 0.013363 0.413688 0.618023 0.070 Uiso 1 1 calc R U . . .
H12C H 0.083718 0.324267 0.627108 0.070 Uiso 1 1 calc R U . . .
C13 C 0.10573(19) 0.2304(2) 0.55706(6) 0.0291(6) Uani 1 1 d . . . . .
H13A H 0.039367 0.229708 0.563152 0.035 Uiso 1 1 calc R U . . .
H13B H 0.128846 0.159045 0.557119 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1120(2) 0.2729(3) 0.52778(6) 0.0450(8) Uani 1 1 d . . . . .
H14A H 0.071159 0.233521 0.515236 0.067 Uiso 1 1 calc R U . . .
H14B H 0.176892 0.268342 0.521115 0.067 Uiso 1 1 calc R U . . .
H14C H 0.092128 0.344655 0.527862 0.067 Uiso 1 1 calc R U . . .
C16 C 0.29736(18) 0.2187(2) 0.44078(5) 0.0259(5) Uani 1 1 d . . . . .
H16A H 0.313330 0.146260 0.437103 0.031 Uiso 1 1 calc R U . . .
H16B H 0.229588 0.227892 0.437093 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3179(2) 0.2439(3) 0.47113(6) 0.0416(7) Uani 1 1 d . . . . .
H17A H 0.302009 0.315560 0.474787 0.062 Uiso 1 1 calc R U . . .
H17B H 0.384671 0.232838 0.474932 0.062 Uiso 1 1 calc R U . . .
H17C H 0.280460 0.199591 0.483389 0.062 Uiso 1 1 calc R U . . .
C18 C 0.30239(19) 0.3786(2) 0.41380(6) 0.0303(6) Uani 1 1 d . . . . .
H18A H 0.348715 0.431242 0.408231 0.036 Uiso 1 1 calc R U . . .
H18B H 0.266972 0.404918 0.430195 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2360(2) 0.3596(3) 0.38979(7) 0.0452(8) Uani 1 1 d . . . . .
H19A H 0.271705 0.339908 0.373015 0.068 Uiso 1 1 calc R U . . .
H19B H 0.200385 0.422037 0.385860 0.068 Uiso 1 1 calc R U . . .
H19C H 0.192722 0.304381 0.394845 0.068 Uiso 1 1 calc R U . . .
C21 C 0.54983(19) 0.6597(2) 0.31700(6) 0.0304(6) Uani 1 1 d . . . . .
H21A H 0.518449 0.597774 0.324431 0.036 Uiso 1 1 calc R U . . .
H21B H 0.611008 0.666744 0.326638 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5655(2) 0.6479(3) 0.28585(7) 0.0435(8) Uani 1 1 d . . . . .
H22A H 0.504807 0.643764 0.276232 0.065 Uiso 1 1 calc R U . . .
H22B H 0.601216 0.585195 0.282278 0.065 Uiso 1 1 calc R U . . .
H22C H 0.600526 0.706905 0.278749 0.065 Uiso 1 1 calc R U . . .
C23 C 0.54358(19) 0.8472(2) 0.32348(6) 0.0306(6) Uani 1 1 d . . . . .
H23A H 0.508386 0.899599 0.312776 0.037 Uiso 1 1 calc R U . . .
H23B H 0.605652 0.838451 0.314489 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5561(2) 0.8820(2) 0.35346(6) 0.0324(6) Uani 1 1 d . . . . .
H24A H 0.590678 0.946812 0.353720 0.049 Uiso 1 1 calc R U . . .
H24B H 0.591305 0.830225 0.363964 0.049 Uiso 1 1 calc R U . . .
H24C H 0.494543 0.891789 0.362195 0.049 Uiso 1 1 calc R U . . .
C25 C 0.48816(17) 0.52457(19) 0.54679(5) 0.0232(5) Uani 1 1 d . . . . .
C26 C 0.48582(17) 0.50685(19) 0.57581(5) 0.0239(5) Uani 1 1 d . . . . .
H26 H 0.525511 0.545289 0.587890 0.029 Uiso 1 1 calc R U . . .
C27 C 0.42623(17) 0.43379(19) 0.58720(5) 0.0223(5) Uani 1 1 d . . . . .
H27 H 0.426348 0.424040 0.607021 0.027 Uiso 1 1 calc R U . . .
C28 C 0.36574(16) 0.37362(18) 0.57074(5) 0.0210(5) Uani 1 1 d . . . . .
C29 C 0.36957(17) 0.39276(19) 0.54171(5) 0.0227(5) Uani 1 1 d . . . . .
H29 H 0.330130 0.354260 0.529571 0.027 Uiso 1 1 calc R U . . .
C30 C 0.42905(18) 0.46621(19) 0.52987(5) 0.0242(5) Uani 1 1 d . . . . .
H30 H 0.429113 0.476372 0.510066 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5535(2) 0.6031(2) 0.53437(6) 0.0311(6) Uani 1 1 d . . . . .
H31A H 0.617911 0.577130 0.534890 0.047 Uiso 1 1 calc R U . . .
H31B H 0.549615 0.666518 0.545318 0.047 Uiso 1 1 calc R U . . .
H31C H 0.535509 0.616860 0.514820 0.047 Uiso 1 1 calc R U . . .
C32 C 0.27945(17) 0.2908(2) 0.68987(5) 0.0241(5) Uani 1 1 d . . . . .
C33 C 0.27318(17) 0.37717(19) 0.67262(5) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.266086 0.442774 0.680937 0.028 Uiso 1 1 calc R U . . .
C34 C 0.27717(17) 0.36854(19) 0.64360(5) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.272791 0.428941 0.632568 0.027 Uiso 1 1 calc R U . . .
C35 C 0.28744(17) 0.27396(19) 0.62975(5) 0.0206(5) Uani 1 1 d . . . . .
C36 C 0.29501(16) 0.18863(19) 0.64766(5) 0.0219(5) Uani 1 1 d . . . . .
H36 H 0.303129 0.122960 0.639463 0.026 Uiso 1 1 calc R U . . .
C37 C 0.29114(18) 0.1962(2) 0.67672(6) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.296515 0.136139 0.687855 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2728(3) 0.3018(3) 0.72130(6) 0.0408(7) Uani 1 1 d . . . . .
H38A H 0.324282 0.344912 0.728059 0.061 Uiso 1 1 calc R U . . .
H38B H 0.276908 0.234230 0.730111 0.061 Uiso 1 1 calc R U . . .
H38C H 0.212761 0.333627 0.726222 0.061 Uiso 1 1 calc R U . . .
C39 C 0.21981(17) 0.47444(19) 0.27771(6) 0.0249(5) Uani 1 1 d . . . . .
C40 C 0.2611(2) 0.5591(2) 0.26500(6) 0.0301(6) Uani 1 1 d . . . . .
H40 H 0.259337 0.565776 0.245094 0.036 Uiso 1 1 calc R U . . .
C41 C 0.30485(19) 0.6344(2) 0.28112(6) 0.0277(5) Uani 1 1 d . . . . .
H41 H 0.331346 0.691747 0.271774 0.033 Uiso 1 1 calc R U . . .
C42 C 0.31145(16) 0.62894(18) 0.31057(5) 0.0203(5) Uani 1 1 d . . . . .
C43 C 0.26916(16) 0.54270(17) 0.32280(5) 0.0203(4) Uani 1 1 d . . . . .
H43 H 0.271364 0.535295 0.342679 0.024 Uiso 1 1 calc R U . . .
C44 C 0.22400(17) 0.46732(19) 0.30696(6) 0.0236(5) Uani 1 1 d . . . . .
H44 H 0.195887 0.410689 0.316218 0.028 Uiso 1 1 calc R U . . .
C45 C 0.1735(2) 0.3922(2) 0.26028(6) 0.0336(6) Uani 1 1 d . . . . .
H45A H 0.220053 0.340295 0.255160 0.050 Uiso 1 1 calc R U . . .
H45B H 0.147311 0.422609 0.243151 0.050 Uiso 1 1 calc R U . . .
H45C H 0.123175 0.360280 0.271223 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3504(2) 0.6387(2) 0.43288(6) 0.0298(6) Uani 1 1 d . . . . .
C47 C 0.4341(2) 0.62583(19) 0.41827(6) 0.0279(5) Uani 1 1 d . . . . .
H47 H 0.486873 0.597282 0.427593 0.033 Uiso 1 1 calc R U . . .
C48 C 0.44135(18) 0.65452(19) 0.39000(5) 0.0237(5) Uani 1 1 d . . . . .
H48 H 0.499247 0.644274 0.380533 0.028 Uiso 1 1 calc R U . . .
C49 C 0.36658(17) 0.69774(19) 0.37512(5) 0.0215(5) Uani 1 1 d . . . . .
C50 C 0.28345(18) 0.7099(2) 0.39055(6) 0.0276(5) Uani 1 1 d . . . . .
H50 H 0.230776 0.739640 0.381451 0.033 Uiso 1 1 calc R U . . .
C51 C 0.2747(2) 0.6805(2) 0.41857(6) 0.0315(6) Uani 1 1 d . . . . .
H51 H 0.216489 0.689156 0.427988 0.038 Uiso 1 1 calc R U . . .
C52 C 0.3425(3) 0.6073(3) 0.46350(7) 0.0436(8) Uani 1 1 d . . . . .
H52A H 0.395848 0.563878 0.468546 0.065 Uiso 1 1 calc R U . . .
H52B H 0.284031 0.569337 0.466357 0.065 Uiso 1 1 calc R U . . .
H52C H 0.342393 0.668543 0.475408 0.065 Uiso 1 1 calc R U . . .
C53 C 0.34259(18) -0.0711(2) 0.54721(6) 0.0255(5) Uani 1 1 d . . . . .
C54 C 0.28676(19) -0.0602(2) 0.57099(6) 0.0267(5) Uani 1 1 d . . . . .
H54 H 0.259209 -0.118792 0.579414 0.032 Uiso 1 1 calc R U . . .
C55 C 0.27094(19) 0.0362(2) 0.58254(6) 0.0261(5) Uani 1 1 d . . . . .
H55 H 0.231831 0.041293 0.598666 0.031 Uiso 1 1 calc R U . . .
C56 C 0.31004(17) 0.12642(19) 0.57149(5) 0.0214(5) Uani 1 1 d . . . . .
C57 C 0.36658(17) 0.11217(19) 0.54759(5) 0.0231(5) Uani 1 1 d . . . . .
H57 H 0.395160 0.170341 0.539232 0.028 Uiso 1 1 calc R U . . .
C58 C 0.38260(18) 0.0163(2) 0.53558(6) 0.0263(5) Uani 1 1 d . . . . .
H58 H 0.421114 0.010631 0.519339 0.032 Uiso 1 1 calc R U . . .
C59 C 0.3589(2) -0.1758(2) 0.53419(6) 0.0341(6) Uani 1 1 d . . . . .
H59A H 0.299226 -0.203500 0.527394 0.051 Uiso 1 1 calc R U . . .
H59B H 0.385309 -0.221958 0.548386 0.051 Uiso 1 1 calc R U . . .
H59C H 0.402739 -0.169534 0.518398 0.051 Uiso 1 1 calc R U . . .
C60 C 0.03903(18) 0.47375(19) 0.72197(6) 0.0257(5) Uani 1 1 d . . . . .
C61 C 0.0812(2) 0.5584(2) 0.73460(6) 0.0306(6) Uani 1 1 d . . . . .
H61 H 0.080312 0.564830 0.754516 0.037 Uiso 1 1 calc R U . . .
C62 C 0.12459(19) 0.6333(2) 0.71846(6) 0.0284(5) Uani 1 1 d . . . . .
H62 H 0.151989 0.690329 0.727734 0.034 Uiso 1 1 calc R U . . .
C63 C 0.12946(16) 0.62805(19) 0.68892(5) 0.0207(5) Uani 1 1 d . . . . .
C64 C 0.08660(17) 0.54178(18) 0.67682(5) 0.0214(5) Uani 1 1 d . . . . .
H64 H 0.088388 0.534067 0.656941 0.026 Uiso 1 1 calc R U . . .
C65 C 0.04153(18) 0.46697(18) 0.69285(6) 0.0242(5) Uani 1 1 d . . . . .
H65 H 0.012253 0.410813 0.683699 0.029 Uiso 1 1 calc R U . . .
C66 C -0.0074(2) 0.3921(2) 0.73967(7) 0.0357(6) Uani 1 1 d . . . . .
H66A H -0.052573 0.354294 0.728131 0.054 Uiso 1 1 calc R U . . .
H66B H -0.039968 0.424137 0.755535 0.054 Uiso 1 1 calc R U . . .
H66C H 0.040380 0.344848 0.746806 0.054 Uiso 1 1 calc R U . . .
C67 C 0.46372(17) 0.2914(2) 0.30830(5) 0.0237(5) Uani 1 1 d . . . . .
C68 C 0.47707(17) 0.1965(2) 0.32075(5) 0.0235(5) Uani 1 1 d . . . . .
H68 H 0.482675 0.137377 0.309268 0.028 Uiso 1 1 calc R U . . .
C69 C 0.48239(16) 0.18711(19) 0.35015(5) 0.0217(5) Uani 1 1 d . . . . .
H69 H 0.491450 0.121144 0.358078 0.026 Uiso 1 1 calc R U . . .
C70 C 0.47482(16) 0.27136(19) 0.36824(5) 0.0188(5) Uani 1 1 d . . . . .
C71 C 0.46277(17) 0.36656(19) 0.35497(5) 0.0227(5) Uani 1 1 d . . . . .
H71 H 0.458043 0.426185 0.366304 0.027 Uiso 1 1 calc R U . . .
C72 C 0.45748(17) 0.37674(19) 0.32577(5) 0.0236(5) Uani 1 1 d . . . . .
H72 H 0.449538 0.442657 0.317710 0.028 Uiso 1 1 calc R U . . .
C73 C 0.4556(2) 0.3042(3) 0.27682(6) 0.0396(7) Uani 1 1 d . . . . .
H73A H 0.501215 0.259723 0.267443 0.059 Uiso 1 1 calc R U . . .
H73B H 0.468142 0.375598 0.271786 0.059 Uiso 1 1 calc R U . . .
H73C H 0.392158 0.285646 0.270781 0.059 Uiso 1 1 calc R U . . .
C74 C 0.25024(18) 1.0814(2) 0.32122(7) 0.0320(6) Uani 1 1 d . . . . .
C75 C 0.26660(19) 1.0423(2) 0.34783(7) 0.0312(6) Uani 1 1 d . . . . .
H75 H 0.256021 1.084125 0.363872 0.037 Uiso 1 1 calc R U . . .
C76 C 0.29853(17) 0.9421(2) 0.35141(6) 0.0252(5) Uani 1 1 d . . . . .
H76 H 0.307965 0.917123 0.369974 0.030 Uiso 1 1 calc R U . . .
C77 C 0.31713(16) 0.87702(18) 0.32865(5) 0.0216(5) Uani 1 1 d . . . . .
C78 C 0.2997(2) 0.9186(2) 0.30178(6) 0.0306(6) Uani 1 1 d . . . . .
H78 H 0.310379 0.877504 0.285600 0.037 Uiso 1 1 calc R U . . .
C79 C 0.2669(2) 1.0187(2) 0.29827(7) 0.0355(6) Uani 1 1 d . . . . .
H79 H 0.255990 1.044113 0.279824 0.043 Uiso 1 1 calc R U . . .
C80 C 0.2179(2) 1.1908(2) 0.31761(9) 0.0464(8) Uani 1 1 d . . . . .
H80A H 0.170922 1.206959 0.331999 0.070 Uiso 1 1 calc R U . . .
H80B H 0.190147 1.199304 0.298875 0.070 Uiso 1 1 calc R U . . .
H80C H 0.271525 1.237006 0.319608 0.070 Uiso 1 1 calc R U . . .
C81 C 0.06577(18) 1.0789(2) 0.67873(7) 0.0317(6) Uani 1 1 d . . . . .
C82 C 0.0861(2) 1.0165(2) 0.70159(6) 0.0354(6) Uani 1 1 d . . . . .
H82 H 0.077149 1.041730 0.720148 0.042 Uiso 1 1 calc R U . . .
C83 C 0.1194(2) 0.9176(2) 0.69767(6) 0.0313(6) Uani 1 1 d . . . . .
H83 H 0.133021 0.877200 0.713776 0.038 Uiso 1 1 calc R U . . .
C84 C 0.13373(16) 0.87522(19) 0.67100(5) 0.0221(5) Uani 1 1 d . . . . .
C85 C 0.11254(17) 0.9400(2) 0.64829(6) 0.0251(5) Uani 1 1 d . . . . .
H85 H 0.121442 0.915140 0.629687 0.030 Uiso 1 1 calc R U . . .
C86 C 0.07916(19) 1.0388(2) 0.65189(6) 0.0315(6) Uani 1 1 d . . . . .
H86 H 0.065292 1.079480 0.635860 0.038 Uiso 1 1 calc R U . . .
C87 C 0.0323(2) 1.1873(2) 0.68266(9) 0.0444(8) Uani 1 1 d . . . . .
H87A H 0.006839 1.195442 0.701684 0.067 Uiso 1 1 calc R U . . .
H87B H -0.016577 1.202563 0.668796 0.067 Uiso 1 1 calc R U . . .
H87C H 0.085024 1.234468 0.680048 0.067 Uiso 1 1 calc R U . . .
C88 C 0.67508(17) 0.51638(19) 0.45364(6) 0.0235(5) Uani 1 1 d . . . . .
C89 C 0.67141(17) 0.50579(19) 0.42449(6) 0.0246(5) Uani 1 1 d . . . . .
H89 H 0.709972 0.547776 0.412988 0.029 Uiso 1 1 calc R U . . .
C90 C 0.61197(17) 0.43447(19) 0.41193(5) 0.0221(5) Uani 1 1 d . . . . .
H90 H 0.611715 0.428942 0.391986 0.027 Uiso 1 1 calc R U . . .
C91 C 0.55228(16) 0.37027(18) 0.42762(5) 0.0203(5) Uani 1 1 d . . . . .
C92 C 0.55635(18) 0.38466(19) 0.45692(5) 0.0231(5) Uani 1 1 d . . . . .
H92 H 0.516419 0.344697 0.468544 0.028 Uiso 1 1 calc R U . . .
C93 C 0.61598(18) 0.45451(19) 0.46964(5) 0.0245(5) Uani 1 1 d . . . . .
H93 H 0.616562 0.460290 0.489573 0.029 Uiso 1 1 calc R U . . .
C94 C 0.7417(2) 0.5899(2) 0.46764(6) 0.0329(6) Uani 1 1 d . . . . .
H94A H 0.707185 0.632705 0.481022 0.049 Uiso 1 1 calc R U . . .
H94B H 0.771085 0.633354 0.453335 0.049 Uiso 1 1 calc R U . . .
H94C H 0.790282 0.551401 0.477682 0.049 Uiso 1 1 calc R U . . .
C95 C 0.53000(19) -0.0753(2) 0.45091(5) 0.0257(5) Uani 1 1 d . . . . .
C96 C 0.57238(19) 0.0115(2) 0.46204(5) 0.0267(5) Uani 1 1 d . . . . .
H96 H 0.611390 0.005417 0.478160 0.032 Uiso 1 1 calc R U . . .
C97 C 0.55838(18) 0.10761(19) 0.44983(5) 0.0236(5) Uani 1 1 d . . . . .
H97 H 0.588721 0.165343 0.457850 0.028 Uiso 1 1 calc R U . . .
C98 C 0.50107(17) 0.12174(19) 0.42614(5) 0.0215(5) Uani 1 1 d . . . . .
C99 C 0.45967(18) 0.0327(2) 0.41525(5) 0.0251(5) Uani 1 1 d . . . . .
H99 H 0.420720 0.038354 0.399106 0.030 Uiso 1 1 calc R U . . .
C100 C 0.47329(19) -0.0636(2) 0.42713(5) 0.0258(5) Uani 1 1 d . . . . .
H100 H 0.443831 -0.121679 0.419013 0.031 Uiso 1 1 calc R U . . .
C101 C 0.5434(2) -0.1793(2) 0.46434(6) 0.0344(6) Uani 1 1 d . . . . .
H10D H 0.491787 -0.192623 0.477466 0.052 Uiso 1 1 calc R U . . .
H10E H 0.602991 -0.180539 0.474577 0.052 Uiso 1 1 calc R U . . .
H10F H 0.543950 -0.232008 0.449682 0.052 Uiso 1 1 calc R U . . .
C102 C 0.1682(2) 0.63142(19) 0.56684(5) 0.0262(5) Uani 1 1 d . . . . .
C103 C 0.2537(2) 0.6269(2) 0.58093(6) 0.0263(5) Uani 1 1 d . . . . .
H103 H 0.307711 0.602626 0.571343 0.032 Uiso 1 1 calc R U . . .
C104 C 0.26095(17) 0.65773(19) 0.60894(5) 0.0233(5) Uani 1 1 d . . . . .
H104 H 0.320135 0.653184 0.618017 0.028 Uiso 1 1 calc R U . . .
C105 C 0.18438(17) 0.69507(18) 0.62418(5) 0.0206(5) Uani 1 1 d . . . . .
C106 C 0.09954(18) 0.6989(2) 0.60944(6) 0.0271(5) Uani 1 1 d . . . . .
H106 H 0.045601 0.724490 0.618801 0.033 Uiso 1 1 calc R U . . .
C107 C 0.09083(19) 0.6666(2) 0.58158(6) 0.0296(6) Uani 1 1 d . . . . .
H107 H 0.031331 0.668757 0.572623 0.036 Uiso 1 1 calc R U . . .
C108 C 0.1601(3) 0.5984(3) 0.53645(6) 0.0396(7) Uani 1 1 d . . . . .
H10A H 0.178014 0.655322 0.524145 0.059 Uiso 1 1 calc R U . . .
H10B H 0.095271 0.578422 0.532466 0.059 Uiso 1 1 calc R U . . .
H10C H 0.201801 0.540171 0.533041 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.9049(19) . ?
Al1 C63 1.983(3) . ?
Al1 C84 1.977(3) . ?
Al1 C105 1.986(3) . ?
Al2 O2 1.9039(19) . ?
Al2 C42 1.980(3) . ?
Al2 C49 1.982(3) . ?
Al2 C77 1.975(3) . ?
Al3 O3 1.9324(18) . ?
Al3 C28 1.989(3) . ?
Al3 C35 1.983(3) . ?
Al3 C56 1.984(3) . ?
Al4 O4 1.9251(18) . ?
Al4 C70 1.979(3) . ?
Al4 C91 1.984(2) . ?
Al4 C98 1.989(3) . ?
O1 C6 1.459(3) . ?
O1 C8 1.471(3) . ?
O2 C21 1.461(3) . ?
O2 C23 1.475(3) . ?
O3 C11 1.459(3) . ?
O3 C13 1.463(3) . ?
O4 C16 1.469(3) . ?
O4 C18 1.463(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.511(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.504(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.501(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.508(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.503(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.506(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(4) . ?
C25 C30 1.393(4) . ?
C25 C31 1.508(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(3) . ?
C28 C29 1.403(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.399(4) . ?
C32 C37 1.395(4) . ?
C32 C38 1.503(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.409(3) . ?
C35 C36 1.407(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.392(4) . ?
C39 C44 1.394(4) . ?
C39 C45 1.509(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(3) . ?
C42 C43 1.405(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.392(4) . ?
C46 C51 1.389(4) . ?
C46 C52 1.515(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(3) . ?
C49 C50 1.403(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(4) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.389(4) . ?
C53 C58 1.391(4) . ?
C53 C59 1.521(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.406(4) . ?
C56 C57 1.405(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(4) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.395(4) . ?
C60 C65 1.387(4) . ?
C60 C66 1.512(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.407(4) . ?
C63 C64 1.406(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.387(4) . ?
C67 C72 1.394(4) . ?
C67 C73 1.509(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.404(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.401(3) . ?
C70 C71 1.406(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(3) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.383(4) . ?
C74 C79 1.384(5) . ?
C74 C80 1.513(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.401(4) . ?
C77 C78 1.410(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.400(4) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.389(4) . ?
C81 C86 1.392(4) . ?
C81 C87 1.508(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(4) . ?
C84 C85 1.405(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(4) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.393(4) . ?
C88 C93 1.394(4) . ?
C88 C94 1.507(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.409(3) . ?
C91 C92 1.406(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.387(4) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.390(4) . ?
C95 C100 1.398(4) . ?
C95 C101 1.514(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.399(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.403(3) . ?
C98 C99 1.404(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.393(4) . ?
C100 H100 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.392(4) . ?
C102 C107 1.386(4) . ?
C102 C108 1.511(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.394(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.399(3) . ?
C105 C106 1.399(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.394(4) . ?
C107 H107 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C63 105.37(9) . . ?
O1 Al1 C84 102.20(9) . . ?
O1 Al1 C105 107.00(10) . . ?
C63 Al1 C105 112.09(10) . . ?
C84 Al1 C63 115.17(10) . . ?
C84 Al1 C105 113.77(11) . . ?
O2 Al2 C42 104.76(9) . . ?
O2 Al2 C49 107.53(10) . . ?
O2 Al2 C77 101.99(9) . . ?
C42 Al2 C49 112.32(11) . . ?
C77 Al2 C42 116.13(10) . . ?
C77 Al2 C49 112.83(11) . . ?
O3 Al3 C28 105.80(9) . . ?
O3 Al3 C35 104.69(9) . . ?
O3 Al3 C56 101.81(9) . . ?
C35 Al3 C28 111.66(11) . . ?
C35 Al3 C56 117.36(11) . . ?
C56 Al3 C28 113.82(10) . . ?
O4 Al4 C70 104.94(9) . . ?
O4 Al4 C91 104.42(9) . . ?
O4 Al4 C98 101.16(9) . . ?
C70 Al4 C91 112.45(10) . . ?
C70 Al4 C98 117.71(10) . . ?
C91 Al4 C98 114.01(10) . . ?
C6 O1 Al1 121.27(16) . . ?
C6 O1 C8 115.4(2) . . ?
C8 O1 Al1 122.80(15) . . ?
C21 O2 Al2 121.68(16) . . ?
C21 O2 C23 114.8(2) . . ?
C23 O2 Al2 122.74(15) . . ?
C11 O3 Al3 120.86(15) . . ?
C11 O3 C13 113.44(18) . . ?
C13 O3 Al3 125.67(15) . . ?
C16 O4 Al4 125.08(15) . . ?
C18 O4 Al4 121.15(15) . . ?
C18 O4 C16 113.62(19) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 C7 110.7(2) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.6 . . ?
O1 C8 H8B 109.6 . . ?
O1 C8 C9 110.1(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C11 H11A 109.4 . . ?
O3 C11 H11B 109.4 . . ?
O3 C11 C12 111.3(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 H13A 109.4 . . ?
O3 C13 H13B 109.4 . . ?
O3 C13 C14 111.3(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C16 H16A 109.4 . . ?
O4 C16 H16B 109.4 . . ?
O4 C16 C17 111.0(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 C19 110.9(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 C22 110.7(2) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.7 . . ?
O2 C23 H23B 109.7 . . ?
O2 C23 C24 109.9(2) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 120.9(2) . . ?
C30 C25 C26 117.6(2) . . ?
C30 C25 C31 121.5(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(2) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 Al3 120.90(18) . . ?
C29 C28 Al3 123.92(18) . . ?
C29 C28 C27 115.0(2) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(2) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 C29 120.7(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C38 120.0(3) . . ?
C37 C32 C33 117.4(2) . . ?
C37 C32 C38 122.5(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(2) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 Al3 121.78(18) . . ?
C36 C35 Al3 123.27(19) . . ?
C36 C35 C34 114.9(2) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(2) . . ?
C37 C36 H36 118.6 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 117.9(2) . . ?
C40 C39 C45 120.9(3) . . ?
C44 C39 C45 121.2(2) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.8(2) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 Al2 124.74(19) . . ?
C41 C42 C43 115.1(2) . . ?
C43 C42 Al2 119.98(18) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.8(2) . . ?
C44 C43 H43 118.6 . . ?
C39 C44 C43 120.6(2) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C52 120.7(3) . . ?
C51 C46 C47 118.1(2) . . ?
C51 C46 C52 121.2(3) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.5(2) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 Al2 126.90(19) . . ?
C48 C49 C50 115.2(2) . . ?
C50 C49 Al2 117.81(18) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.0(2) . . ?
C51 C50 H50 118.5 . . ?
C46 C51 C50 120.5(3) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 118.3(2) . . ?
C54 C53 C59 120.7(3) . . ?
C58 C53 C59 121.0(3) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 118.4 . . ?
C54 C55 C56 123.2(2) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 Al3 123.30(19) . . ?
C57 C56 Al3 121.98(19) . . ?
C57 C56 C55 114.7(2) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.9(2) . . ?
C58 C57 H57 118.6 . . ?
C53 C58 C57 120.5(2) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C66 120.7(3) . . ?
C65 C60 C61 117.9(2) . . ?
C65 C60 C66 121.4(2) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.5(3) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 Al1 124.69(19) . . ?
C64 C63 Al1 119.96(19) . . ?
C64 C63 C62 115.2(2) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.6(2) . . ?
C65 C64 H64 118.7 . . ?
C60 C65 C64 120.7(2) . . ?
C60 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 118.1(2) . . ?
C68 C67 C73 122.2(2) . . ?
C72 C67 C73 119.8(2) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(2) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.5(2) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 Al4 123.19(18) . . ?
C69 C70 C71 115.5(2) . . ?
C71 C70 Al4 121.30(18) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 C70 122.5(2) . . ?
C72 C71 H71 118.8 . . ?
C67 C72 C71 120.8(2) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 118.2(2) . . ?
C75 C74 C80 120.3(3) . . ?
C79 C74 C80 121.5(3) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(3) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 118.8 . . ?
C75 C76 C77 122.5(3) . . ?
C77 C76 H76 118.8 . . ?
C76 C77 Al2 120.87(19) . . ?
C76 C77 C78 115.5(2) . . ?
C78 C77 Al2 123.6(2) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.8(3) . . ?
C79 C78 H78 119.1 . . ?
C74 C79 C78 121.1(3) . . ?
C74 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.8(2) . . ?
C82 C81 C87 121.4(3) . . ?
C86 C81 C87 120.7(3) . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(3) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 118.6 . . ?
C82 C83 C84 122.7(3) . . ?
C84 C83 H83 118.6 . . ?
C83 C84 Al1 124.1(2) . . ?
C83 C84 C85 115.2(2) . . ?
C85 C84 Al1 120.7(2) . . ?
C84 C85 H85 118.6 . . ?
C86 C85 C84 122.7(3) . . ?
C86 C85 H85 118.6 . . ?
C81 C86 H86 119.6 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 H86 119.6 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 117.5(2) . . ?
C89 C88 C94 121.7(2) . . ?
C93 C88 C94 120.7(2) . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.0(2) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 118.7 . . ?
C89 C90 C91 122.7(2) . . ?
C91 C90 H90 118.7 . . ?
C90 C91 Al4 122.06(18) . . ?
C92 C91 Al4 122.90(18) . . ?
C92 C91 C90 114.8(2) . . ?
C91 C92 H92 118.5 . . ?
C93 C92 C91 123.0(2) . . ?
C93 C92 H92 118.5 . . ?
C88 C93 H93 119.5 . . ?
C92 C93 C88 121.0(2) . . ?
C92 C93 H93 119.5 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C100 118.0(2) . . ?
C96 C95 C101 121.2(2) . . ?
C100 C95 C101 120.8(2) . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 120.9(2) . . ?
C97 C96 H96 119.5 . . ?
C96 C97 H97 118.9 . . ?
C96 C97 C98 122.3(2) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 Al4 121.90(18) . . ?
C97 C98 C99 115.5(2) . . ?
C99 C98 Al4 122.54(18) . . ?
C98 C99 H99 118.6 . . ?
C100 C99 C98 122.8(2) . . ?
C100 C99 H99 118.6 . . ?
C95 C100 H100 119.8 . . ?
C99 C100 C95 120.5(2) . . ?
C99 C100 H100 119.8 . . ?
C95 C101 H10D 109.5 . . ?
C95 C101 H10E 109.5 . . ?
C95 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C108 121.0(3) . . ?
C107 C102 C103 118.0(2) . . ?
C107 C102 C108 121.1(3) . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.8(2) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 H104 118.8 . . ?
C103 C104 C105 122.5(2) . . ?
C105 C104 H104 118.8 . . ?
C104 C105 Al1 126.82(19) . . ?
C104 C105 C106 115.4(2) . . ?
C106 C105 Al1 117.70(19) . . ?
C105 C106 H106 118.6 . . ?
C107 C106 C105 122.8(2) . . ?
C107 C106 H106 118.6 . . ?
C102 C107 C106 120.6(2) . . ?
C102 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C102 C108 H10A 109.5 . . ?
C102 C108 H10B 109.5 . . ?
C102 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C6 C7 -106.8(3) . . . . ?
Al1 O1 C8 C9 -64.3(3) . . . . ?
Al1 C63 C64 C65 -175.19(18) . . . . ?
Al1 C84 C85 C86 -178.9(2) . . . . ?
Al1 C105 C106 C107 -176.4(2) . . . . ?
Al2 O2 C21 C22 107.6(3) . . . . ?
Al2 O2 C23 C24 65.5(3) . . . . ?
Al2 C42 C43 C44 175.26(18) . . . . ?
Al2 C49 C50 C51 176.9(2) . . . . ?
Al2 C77 C78 C79 -179.0(2) . . . . ?
Al3 O3 C11 C12 -99.7(2) . . . . ?
Al3 O3 C13 C14 -94.2(3) . . . . ?
Al3 C28 C29 C30 -175.69(19) . . . . ?
Al3 C35 C36 C37 -177.90(19) . . . . ?
Al3 C56 C57 C58 180.0(2) . . . . ?
Al4 O4 C16 C17 84.8(3) . . . . ?
Al4 O4 C18 C19 101.2(2) . . . . ?
Al4 C70 C71 C72 -178.16(19) . . . . ?
Al4 C91 C92 C93 172.6(2) . . . . ?
Al4 C98 C99 C100 -178.1(2) . . . . ?
C6 O1 C8 C9 107.6(3) . . . . ?
C8 O1 C6 C7 81.2(3) . . . . ?
C11 O3 C13 C14 83.9(3) . . . . ?
C13 O3 C11 C12 82.1(3) . . . . ?
C16 O4 C18 C19 -83.0(3) . . . . ?
C18 O4 C16 C17 -90.8(3) . . . . ?
C21 O2 C23 C24 -104.5(3) . . . . ?
C23 O2 C21 C22 -82.3(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C26 C27 C28 Al3 175.70(19) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C31 C25 C26 C27 -179.4(2) . . . . ?
C31 C25 C30 C29 179.3(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C32 C37 C36 -0.9(4) . . . . ?
C33 C34 C35 Al3 177.92(19) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
C37 C32 C33 C34 0.9(4) . . . . ?
C38 C32 C33 C34 -178.6(3) . . . . ?
C38 C32 C37 C36 178.6(3) . . . . ?
C39 C40 C41 C42 1.1(4) . . . . ?
C40 C39 C44 C43 -0.6(4) . . . . ?
C40 C41 C42 Al2 -175.8(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 C39 0.6(4) . . . . ?
C44 C39 C40 C41 -0.2(4) . . . . ?
C45 C39 C40 C41 -179.2(3) . . . . ?
C45 C39 C44 C43 178.3(2) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C47 C46 C51 C50 -0.9(4) . . . . ?
C47 C48 C49 Al2 -177.58(19) . . . . ?
C47 C48 C49 C50 -0.2(4) . . . . ?
C48 C49 C50 C51 -0.7(4) . . . . ?
C49 C50 C51 C46 1.3(4) . . . . ?
C51 C46 C47 C48 0.1(4) . . . . ?
C52 C46 C47 C48 179.9(3) . . . . ?
C52 C46 C51 C50 179.3(3) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C54 C53 C58 C57 -0.1(4) . . . . ?
C54 C55 C56 Al3 -179.4(2) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C56 C57 C58 C53 -0.4(4) . . . . ?
C58 C53 C54 C55 0.6(4) . . . . ?
C59 C53 C54 C55 -179.0(2) . . . . ?
C59 C53 C58 C57 179.5(2) . . . . ?
C60 C61 C62 C63 -0.7(4) . . . . ?
C61 C60 C65 C64 1.2(4) . . . . ?
C61 C62 C63 Al1 176.1(2) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C62 C63 C64 C65 0.6(3) . . . . ?
C63 C64 C65 C60 -1.5(4) . . . . ?
C65 C60 C61 C62 -0.1(4) . . . . ?
C66 C60 C61 C62 179.5(3) . . . . ?
C66 C60 C65 C64 -178.4(2) . . . . ?
C67 C68 C69 C70 -0.1(4) . . . . ?
C68 C67 C72 C71 -1.2(4) . . . . ?
C68 C69 C70 Al4 178.08(18) . . . . ?
C68 C69 C70 C71 -0.8(3) . . . . ?
C69 C70 C71 C72 0.8(3) . . . . ?
C70 C71 C72 C67 0.2(4) . . . . ?
C72 C67 C68 C69 1.1(4) . . . . ?
C73 C67 C68 C69 -178.7(3) . . . . ?
C73 C67 C72 C71 178.6(3) . . . . ?
C74 C75 C76 C77 1.2(4) . . . . ?
C75 C74 C79 C78 -0.1(4) . . . . ?
C75 C76 C77 Al2 178.4(2) . . . . ?
C75 C76 C77 C78 -1.3(4) . . . . ?
C76 C77 C78 C79 0.7(4) . . . . ?
C77 C78 C79 C74 0.0(4) . . . . ?
C79 C74 C75 C76 -0.4(4) . . . . ?
C80 C74 C75 C76 -178.6(3) . . . . ?
C80 C74 C79 C78 178.0(3) . . . . ?
C81 C82 C83 C84 -0.4(5) . . . . ?
C82 C81 C86 C85 -0.6(4) . . . . ?
C82 C83 C84 Al1 178.8(2) . . . . ?
C82 C83 C84 C85 0.4(4) . . . . ?
C83 C84 C85 C86 -0.4(4) . . . . ?
C84 C85 C86 C81 0.6(4) . . . . ?
C86 C81 C82 C83 0.5(4) . . . . ?
C87 C81 C82 C83 -178.1(3) . . . . ?
C87 C81 C86 C85 178.1(3) . . . . ?
C88 C89 C90 C91 0.5(4) . . . . ?
C89 C88 C93 C92 0.4(4) . . . . ?
C89 C90 C91 Al4 -173.42(19) . . . . ?
C89 C90 C91 C92 0.8(4) . . . . ?
C90 C91 C92 C93 -1.6(4) . . . . ?
C91 C92 C93 C88 1.0(4) . . . . ?
C93 C88 C89 C90 -1.2(4) . . . . ?
C94 C88 C89 C90 177.4(2) . . . . ?
C94 C88 C93 C92 -178.2(2) . . . . ?
C95 C96 C97 C98 0.5(4) . . . . ?
C96 C95 C100 C99 -0.4(4) . . . . ?
C96 C97 C98 Al4 177.9(2) . . . . ?
C96 C97 C98 C99 -0.8(4) . . . . ?
C97 C98 C99 C100 0.6(4) . . . . ?
C98 C99 C100 C95 0.1(4) . . . . ?
C100 C95 C96 C97 0.2(4) . . . . ?
C101 C95 C96 C97 -178.8(3) . . . . ?
C101 C95 C100 C99 178.6(3) . . . . ?
C102 C103 C104 C105 -0.6(4) . . . . ?
C103 C102 C107 C106 1.6(4) . . . . ?
C103 C104 C105 Al1 177.25(19) . . . . ?
C103 C104 C105 C106 0.4(4) . . . . ?
C104 C105 C106 C107 0.8(4) . . . . ?
C105 C106 C107 C102 -1.9(4) . . . . ?
C107 C102 C103 C104 -0.5(4) . . . . ?
C108 C102 C103 C104 179.8(3) . . . . ?
C108 C102 C107 C106 -178.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(2)
2 0.46(2)
####################################################################### 
# 
# 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_nacnacMgtol
_database_code_depnum_ccdc_archive 'CCDC 2288828'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H56 Mg N2 O'
_chemical_formula_weight         605.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.2045(2)
_cell_length_b                   12.8235(3)
_cell_length_c                   15.2783(3)
_cell_angle_alpha                97.717(2)
_cell_angle_beta                 91.981(2)
_cell_angle_gamma                94.629(2)
_cell_volume                     1779.31(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25798
_cell_measurement_theta_min      2.8970
_cell_measurement_theta_max      72.9160


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.40482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53061
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         73.233
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7114
_reflns_number_gt                6302
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018 in WinGX'
_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)+(0.0558P)²+0.8628P] 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         7114
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.39171(5) 0.75967(3) 0.72095(3) 0.01737(12) Uani 1 1 d . . . . .
O1 O 0.57771(10) 0.72480(8) 0.65597(6) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.44939(12) 0.90809(9) 0.78855(8) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.41369(12) 0.68604(9) 0.83236(7) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.23316(15) 0.72841(11) 0.61347(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.20326(15) 0.62503(12) 0.57029(10) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.235940 0.568779 0.598274 0.029 Uiso 1 1 calc R U . . .
C3 C 0.12807(16) 0.60041(12) 0.48841(10) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.112633 0.528804 0.461895 0.030 Uiso 1 1 calc R U . . .
C4 C 0.07540(15) 0.67909(12) 0.44506(10) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.09894(16) 0.78263(12) 0.48703(10) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.061333 0.838060 0.460124 0.030 Uiso 1 1 calc R U . . .
C6 C 0.17713(16) 0.80608(11) 0.56819(10) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.193274 0.877888 0.594072 0.028 Uiso 1 1 calc R U . . .
C7 C -0.00465(17) 0.65152(14) 0.35581(10) 0.0302(3) Uani 1 1 d . . . . .
H7A H 0.020967 0.582510 0.327837 0.045 Uiso 1 1 calc R U . . .
H7B H 0.023297 0.705375 0.318248 0.045 Uiso 1 1 calc R U . . .
H7C H -0.110088 0.648800 0.363490 0.045 Uiso 1 1 calc R U . . .
C8 C 0.40548(15) 0.99757(10) 0.75013(9) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.26345(15) 1.02896(11) 0.76422(10) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.21257(16) 1.10466(12) 0.71634(10) 0.0257(3) Uani 1 1 d . . . . .
H10 H 0.116924 1.125709 0.725061 0.031 Uiso 1 1 calc R U . . .
C11 C 0.29799(17) 1.15006(12) 0.65629(11) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.260033 1.199558 0.622515 0.033 Uiso 1 1 calc R U . . .
C12 C 0.43928(17) 1.12246(12) 0.64608(10) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.499071 1.155365 0.606411 0.031 Uiso 1 1 calc R U . . .
C13 C 0.49582(15) 1.04748(11) 0.69268(9) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.65330(16) 1.02368(12) 0.67990(10) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.677578 0.971313 0.719932 0.030 Uiso 1 1 calc R U . . .
C15 C 0.67566(19) 0.97509(13) 0.58476(11) 0.0327(4) Uani 1 1 d . . . . .
H15A H 0.607547 0.912038 0.568949 0.049 Uiso 1 1 calc R U . . .
H15B H 0.776051 0.955456 0.579770 0.049 Uiso 1 1 calc R U . . .
H15C H 0.657690 1.026667 0.544618 0.049 Uiso 1 1 calc R U . . .
C16 C 0.75669(17) 1.12422(13) 0.70567(12) 0.0324(4) Uani 1 1 d . . . . .
H16A H 0.857957 1.106833 0.699876 0.049 Uiso 1 1 calc R U . . .
H16B H 0.742205 1.153638 0.767015 0.049 Uiso 1 1 calc R U . . .
H16C H 0.735815 1.176307 0.666535 0.049 Uiso 1 1 calc R U . . .
C17 C 0.11433(19) 1.07285(14) 0.89725(11) 0.0345(4) Uani 1 1 d . . . . .
H17A H 0.198518 1.120750 0.921893 0.052 Uiso 1 1 calc R U . . .
H17B H 0.065548 1.042393 0.945133 0.052 Uiso 1 1 calc R U . . .
H17C H 0.045880 1.112158 0.866877 0.052 Uiso 1 1 calc R U . . .
C18 C 0.16622(16) 0.98375(12) 0.83110(10) 0.0250(3) Uani 1 1 d . . . . .
H18 H 0.225006 0.938823 0.864774 0.030 Uiso 1 1 calc R U . . .
C19 C 0.03536(18) 0.91486(13) 0.78576(12) 0.0331(4) Uani 1 1 d . . . . .
H19A H -0.020615 0.956420 0.749492 0.050 Uiso 1 1 calc R U . . .
H19B H -0.026808 0.889328 0.830569 0.050 Uiso 1 1 calc R U . . .
H19C H 0.069264 0.854500 0.748036 0.050 Uiso 1 1 calc R U . . .
C20 C 0.33832(15) 0.58461(11) 0.83992(9) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.39951(15) 0.48980(11) 0.81058(9) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.32135(17) 0.39407(11) 0.81958(10) 0.0242(3) Uani 1 1 d . . . . .
H22 H 0.361742 0.329630 0.799833 0.029 Uiso 1 1 calc R U . . .
C23 C 0.18676(17) 0.39128(12) 0.85656(10) 0.0255(3) Uani 1 1 d . . . . .
H23 H 0.136516 0.325528 0.863759 0.031 Uiso 1 1 calc R U . . .
C24 C 0.12514(16) 0.48480(12) 0.88317(10) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.031482 0.482422 0.907449 0.030 Uiso 1 1 calc R U . . .
C25 C 0.19827(15) 0.58250(11) 0.87494(9) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.12792(16) 0.68429(12) 0.90450(11) 0.0268(3) Uani 1 1 d . . . . .
H26 H 0.164302 0.737907 0.866760 0.032 Uiso 1 1 calc R U . . .
C27 C 0.17151(19) 0.72815(14) 1.00045(13) 0.0390(4) Uani 1 1 d . . . . .
H27A H 0.141470 0.675659 1.038821 0.058 Uiso 1 1 calc R U . . .
H27B H 0.123463 0.792844 1.017416 0.058 Uiso 1 1 calc R U . . .
H27C H 0.277579 0.744119 1.006736 0.058 Uiso 1 1 calc R U . . .
C28 C -0.03888(18) 0.67039(14) 0.89235(13) 0.0360(4) Uani 1 1 d . . . . .
H28A H -0.066698 0.639031 0.831411 0.054 Uiso 1 1 calc R U . . .
H28B H -0.078123 0.739404 0.904583 0.054 Uiso 1 1 calc R U . . .
H28C H -0.078423 0.623869 0.933276 0.054 Uiso 1 1 calc R U . . .
C29 C 0.54613(17) 0.48657(11) 0.76718(10) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.588579 0.560941 0.767667 0.031 Uiso 1 1 calc R U . . .
C30 C 0.65454(18) 0.42840(14) 0.81692(13) 0.0363(4) Uani 1 1 d . . . . .
H30A H 0.665005 0.460448 0.878996 0.054 Uiso 1 1 calc R U . . .
H30B H 0.749544 0.433666 0.790050 0.054 Uiso 1 1 calc R U . . .
H30C H 0.618395 0.353892 0.813497 0.054 Uiso 1 1 calc R U . . .
C31 C 0.52491(19) 0.43471(13) 0.67073(11) 0.0334(4) Uani 1 1 d . . . . .
H31A H 0.483519 0.361530 0.668710 0.050 Uiso 1 1 calc R U . . .
H31B H 0.619320 0.435558 0.642964 0.050 Uiso 1 1 calc R U . . .
H31C H 0.458313 0.473870 0.638815 0.050 Uiso 1 1 calc R U . . .
C32 C 0.55247(16) 0.66881(12) 0.97086(10) 0.0258(3) Uani 1 1 d . . . . .
H32A H 0.468913 0.622284 0.984407 0.039 Uiso 1 1 calc R U . . .
H32B H 0.585198 0.718025 1.023877 0.039 Uiso 1 1 calc R U . . .
H32C H 0.632204 0.626233 0.951507 0.039 Uiso 1 1 calc R U . . .
C33 C 0.50773(14) 0.73053(11) 0.89777(9) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.57130(15) 0.83541(11) 0.90583(9) 0.0212(3) Uani 1 1 d . . . . .
H34 H 0.650441 0.851786 0.948344 0.025 Uiso 1 1 calc R U . . .
C35 C 0.53623(15) 0.91974(11) 0.86095(9) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.60200(17) 1.02827(12) 0.90155(10) 0.0271(3) Uani 1 1 d . . . . .
H36A H 0.694600 1.044594 0.874463 0.041 Uiso 1 1 calc R U . . .
H36B H 0.619452 1.029338 0.965318 0.041 Uiso 1 1 calc R U . . .
H36C H 0.534500 1.081107 0.891142 0.041 Uiso 1 1 calc R U . . .
C37 C 0.58172(16) 0.68000(12) 0.56295(9) 0.0243(3) Uani 1 1 d . . . . .
H37A H 0.535335 0.725213 0.524382 0.029 Uiso 1 1 calc R U . . .
H37B H 0.530223 0.608325 0.552276 0.029 Uiso 1 1 calc R U . . .
C38 C 0.74292(16) 0.67583(12) 0.54518(10) 0.0269(3) Uani 1 1 d . . . . .
H38A H 0.782671 0.740625 0.522591 0.032 Uiso 1 1 calc R U . . .
H38B H 0.759303 0.613566 0.502008 0.032 Uiso 1 1 calc R U . . .
C39 C 0.81205(16) 0.66744(12) 0.63614(10) 0.0253(3) Uani 1 1 d . . . . .
H39A H 0.799903 0.594157 0.650160 0.030 Uiso 1 1 calc R U . . .
H39B H 0.917096 0.692109 0.640227 0.030 Uiso 1 1 calc R U . . .
C40 C 0.72548(15) 0.74011(12) 0.69571(10) 0.0231(3) Uani 1 1 d . . . . .
H40A H 0.726953 0.721179 0.756440 0.028 Uiso 1 1 calc R U . . .
H40B H 0.765550 0.814484 0.698053 0.028 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 O1 2.0587(10) . ?
Mg1 N1 2.0596(12) . ?
Mg1 N2 2.0660(12) . ?
Mg1 C1 2.1331(15) . ?
O1 C40 1.4578(17) . ?
O1 C37 1.4626(17) . ?
N1 C35 1.3266(18) . ?
N1 C8 1.4366(17) . ?
N2 C33 1.3345(18) . ?
N2 C20 1.4445(17) . ?
C1 C2 1.401(2) . ?
C1 C6 1.407(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C7 1.512(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.4096(19) . ?
C8 C9 1.414(2) . ?
C9 C10 1.392(2) . ?
C9 C18 1.523(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.519(2) . ?
C14 C15 1.530(2) . ?
C14 C16 1.537(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.538(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(2) . ?
C20 C25 1.412(2) . ?
C21 C22 1.398(2) . ?
C21 C29 1.525(2) . ?
C22 C23 1.379(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(2) . ?
C26 C27 1.526(2) . ?
C26 C28 1.533(2) . ?
C26 H26 1.0000 . ?
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 C31 1.532(2) . ?
C29 C30 1.533(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5170(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.411(2) . ?
C34 C35 1.409(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.5148(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.522(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.529(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5079(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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
O1 Mg1 N1 102.79(5) . . ?
O1 Mg1 N2 102.23(5) . . ?
N1 Mg1 N2 93.57(5) . . ?
O1 Mg1 C1 100.38(5) . . ?
N1 Mg1 C1 123.66(5) . . ?
N2 Mg1 C1 130.05(5) . . ?
C40 O1 C37 109.52(10) . . ?
C40 O1 Mg1 125.28(8) . . ?
C37 O1 Mg1 125.19(8) . . ?
C35 N1 C8 121.55(11) . . ?
C35 N1 Mg1 120.08(9) . . ?
C8 N1 Mg1 118.06(9) . . ?
C33 N2 C20 118.44(11) . . ?
C33 N2 Mg1 118.90(9) . . ?
C20 N2 Mg1 122.53(9) . . ?
C2 C1 C6 114.21(13) . . ?
C2 C1 Mg1 119.57(10) . . ?
C6 C1 Mg1 124.69(11) . . ?
C3 C2 C1 123.41(13) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C4 C3 C2 120.91(14) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 117.46(13) . . ?
C3 C4 C7 120.43(14) . . ?
C5 C4 C7 122.11(14) . . ?
C4 C5 C6 120.84(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 123.12(14) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.94(13) . . ?
C13 C8 N1 121.16(12) . . ?
C9 C8 N1 118.63(12) . . ?
C10 C9 C8 118.71(13) . . ?
C10 C9 C18 119.36(13) . . ?
C8 C9 C18 121.93(13) . . ?
C11 C10 C9 121.61(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 119.20(14) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.47(14) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.90(13) . . ?
C12 C13 C14 118.38(13) . . ?
C8 C13 C14 122.72(13) . . ?
C13 C14 C15 111.41(13) . . ?
C13 C14 C16 110.51(12) . . ?
C15 C14 C16 110.50(13) . . ?
C13 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C9 111.52(13) . . ?
C19 C18 C17 109.98(13) . . ?
C9 C18 C17 110.69(12) . . ?
C19 C18 H18 108.2 . . ?
C9 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.32(13) . . ?
C21 C20 N2 121.37(12) . . ?
C25 C20 N2 118.27(12) . . ?
C22 C21 C20 118.76(13) . . ?
C22 C21 C29 118.32(13) . . ?
C20 C21 C29 122.90(13) . . ?
C23 C22 C21 121.31(14) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.72(13) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 121.17(14) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 118.65(13) . . ?
C24 C25 C26 120.16(13) . . ?
C20 C25 C26 121.19(12) . . ?
C25 C26 C27 111.67(13) . . ?
C25 C26 C28 112.46(13) . . ?
C27 C26 C28 109.57(13) . . ?
C25 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C31 110.27(13) . . ?
C21 C29 C30 112.21(12) . . ?
C31 C29 C30 109.93(13) . . ?
C21 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 124.35(12) . . ?
N2 C33 C32 120.59(12) . . ?
C34 C33 C32 115.06(12) . . ?
C35 C34 C33 130.34(13) . . ?
C35 C34 H34 114.8 . . ?
C33 C34 H34 114.8 . . ?
N1 C35 C34 123.69(13) . . ?
N1 C35 C36 120.55(13) . . ?
C34 C35 C36 115.75(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 105.18(11) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 103.14(11) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 101.52(11) . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
O1 C40 C39 104.87(11) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.7(2) . . . . ?
Mg1 C1 C2 C3 -164.92(11) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C4 C7 179.35(13) . . . . ?
C3 C4 C5 C6 2.2(2) . . . . ?
C7 C4 C5 C6 -178.01(13) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
Mg1 C1 C6 C5 165.53(11) . . . . ?
C35 N1 C8 C13 83.29(17) . . . . ?
Mg1 N1 C8 C13 -90.35(14) . . . . ?
C35 N1 C8 C9 -102.63(16) . . . . ?
Mg1 N1 C8 C9 83.73(14) . . . . ?
C13 C8 C9 C10 3.9(2) . . . . ?
N1 C8 C9 C10 -170.21(13) . . . . ?
C13 C8 C9 C18 -175.03(13) . . . . ?
N1 C8 C9 C18 10.8(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C18 C9 C10 C11 178.45(14) . . . . ?
C9 C10 C11 C12 -2.5(2) . . . . ?
C10 C11 C12 C13 2.2(2) . . . . ?
C11 C12 C13 C8 1.2(2) . . . . ?
C11 C12 C13 C14 -178.27(14) . . . . ?
C9 C8 C13 C12 -4.3(2) . . . . ?
N1 C8 C13 C12 169.74(13) . . . . ?
C9 C8 C13 C14 175.19(13) . . . . ?
N1 C8 C13 C14 -10.8(2) . . . . ?
C12 C13 C14 C15 -64.07(17) . . . . ?
C8 C13 C14 C15 116.48(15) . . . . ?
C12 C13 C14 C16 59.18(18) . . . . ?
C8 C13 C14 C16 -120.27(15) . . . . ?
C10 C9 C18 C19 68.94(18) . . . . ?
C8 C9 C18 C19 -112.09(16) . . . . ?
C10 C9 C18 C17 -53.85(19) . . . . ?
C8 C9 C18 C17 125.11(15) . . . . ?
C33 N2 C20 C21 -87.49(16) . . . . ?
Mg1 N2 C20 C21 88.34(14) . . . . ?
C33 N2 C20 C25 94.68(15) . . . . ?
Mg1 N2 C20 C25 -89.49(14) . . . . ?
C25 C20 C21 C22 -2.2(2) . . . . ?
N2 C20 C21 C22 -179.95(12) . . . . ?
C25 C20 C21 C29 176.30(13) . . . . ?
N2 C20 C21 C29 -1.5(2) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C29 C21 C22 C23 -178.67(13) . . . . ?
C21 C22 C23 C24 1.9(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C23 C24 C25 C20 -0.9(2) . . . . ?
C23 C24 C25 C26 179.84(14) . . . . ?
C21 C20 C25 C24 2.7(2) . . . . ?
N2 C20 C25 C24 -179.47(12) . . . . ?
C21 C20 C25 C26 -178.09(13) . . . . ?
N2 C20 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 91.82(17) . . . . ?
C20 C25 C26 C27 -87.40(17) . . . . ?
C24 C25 C26 C28 -31.8(2) . . . . ?
C20 C25 C26 C28 148.95(14) . . . . ?
C22 C21 C29 C31 63.76(17) . . . . ?
C20 C21 C29 C31 -114.72(15) . . . . ?
C22 C21 C29 C30 -59.15(18) . . . . ?
C20 C21 C29 C30 122.38(15) . . . . ?
C20 N2 C33 C34 -169.70(13) . . . . ?
Mg1 N2 C33 C34 14.31(18) . . . . ?
C20 N2 C33 C32 9.62(19) . . . . ?
Mg1 N2 C33 C32 -166.36(10) . . . . ?
N2 C33 C34 C35 12.3(2) . . . . ?
C32 C33 C34 C35 -167.11(14) . . . . ?
C8 N1 C35 C34 173.80(12) . . . . ?
Mg1 N1 C35 C34 -12.69(18) . . . . ?
C8 N1 C35 C36 -4.92(19) . . . . ?
Mg1 N1 C35 C36 168.60(10) . . . . ?
C33 C34 C35 N1 -13.3(2) . . . . ?
C33 C34 C35 C36 165.45(14) . . . . ?
C40 O1 C37 C38 -4.09(15) . . . . ?
Mg1 O1 C37 C38 176.38(9) . . . . ?
O1 C37 C38 C39 26.75(15) . . . . ?
C37 C38 C39 C40 -38.56(14) . . . . ?
C37 O1 C40 C39 -20.70(15) . . . . ?
Mg1 O1 C40 C39 158.83(9) . . . . ?
C38 C39 C40 O1 36.48(14) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.329
_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_evb292
_database_code_depnum_ccdc_archive 'CCDC 2288826'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H25 Ga O'
_chemical_formula_weight         375.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga -1.2846 0.7763 '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'
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'

_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                   12.2499(2)
_cell_length_b                   7.4542(1)
_cell_length_c                   21.2085(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.416(1)
_cell_angle_gamma                90
_cell_volume                     1904.70(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7425
_cell_measurement_theta_min      6.7670
_cell_measurement_theta_max      72.9430


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.993
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.691

_exptl_absorpt_correction_T_min  0.64743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;




_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku Gemini CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12719
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         73.145
_diffrn_reflns_theta_full        70.000
_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             3757
_reflns_number_gt                3575
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018 in WinGX'
_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)+(0.0462P)²+0.6370P] 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         3757
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Ga1 Ga 0.25535(2) 0.68811(2) 0.58233(2) 0.01930(8) Uani 1 1 d . . . . .
O1 O 0.25695(8) 0.41423(15) 0.60393(5) 0.0232(2) Uani 1 1 d . . . . .
C1 C 0.39749(13) 0.7660(2) 0.63488(7) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.39855(14) 0.8670(2) 0.69052(7) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.330060 0.893173 0.703560 0.031 Uiso 1 1 calc R U . . .
C3 C 0.49663(16) 0.9305(2) 0.72754(8) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.494541 0.999896 0.764875 0.040 Uiso 1 1 calc R U . . .
C4 C 0.59695(15) 0.8918(3) 0.70946(9) 0.0385(4) Uani 1 1 d . . . . .
H4 H 0.664120 0.934599 0.734471 0.046 Uiso 1 1 calc R U . . .
C5 C 0.59979(15) 0.7907(3) 0.65501(10) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.668867 0.762928 0.642957 0.045 Uiso 1 1 calc R U . . .
C6 C 0.50113(14) 0.7300(2) 0.61794(8) 0.0282(3) Uani 1 1 d . . . . .
H6 H 0.503918 0.662435 0.580269 0.034 Uiso 1 1 calc R U . . .
C7 C 0.24580(13) 0.6776(2) 0.48853(7) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.32427(14) 0.7580(2) 0.45753(8) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.382466 0.826269 0.482007 0.033 Uiso 1 1 calc R U . . .
C9 C 0.31979(16) 0.7413(3) 0.39177(8) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.375007 0.796053 0.372003 0.042 Uiso 1 1 calc R U . . .
C10 C 0.23436(17) 0.6442(3) 0.35509(8) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.231247 0.631694 0.310220 0.045 Uiso 1 1 calc R U . . .
C11 C 0.15401(16) 0.5658(3) 0.38405(8) 0.0347(4) Uani 1 1 d . . . . .
H11 H 0.094778 0.500942 0.359033 0.042 Uiso 1 1 calc R U . . .
C12 C 0.15992(14) 0.5820(2) 0.44994(8) 0.0288(3) Uani 1 1 d . . . . .
H12 H 0.104359 0.526992 0.469346 0.035 Uiso 1 1 calc R U . . .
C13 C 0.11941(12) 0.7607(2) 0.61389(7) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.03037(13) 0.8425(2) 0.57297(8) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.033156 0.854042 0.528677 0.031 Uiso 1 1 calc R U . . .
C15 C -0.06222(14) 0.9074(2) 0.59576(9) 0.0309(4) Uani 1 1 d . . . . .
H15 H -0.121214 0.962502 0.567054 0.037 Uiso 1 1 calc R U . . .
C16 C -0.06815(14) 0.8917(2) 0.65994(9) 0.0320(4) Uani 1 1 d . . . . .
H16 H -0.130959 0.936427 0.675419 0.038 Uiso 1 1 calc R U . . .
C17 C 0.01790(15) 0.8102(2) 0.70180(8) 0.0297(4) Uani 1 1 d . . . . .
H17 H 0.013983 0.798344 0.745936 0.036 Uiso 1 1 calc R U . . .
C18 C 0.11011(13) 0.7459(2) 0.67869(7) 0.0244(3) Uani 1 1 d . . . . .
H18 H 0.168452 0.690291 0.707715 0.029 Uiso 1 1 calc R U . . .
C19 C 0.35439(14) 0.3042(2) 0.60337(9) 0.0283(4) Uani 1 1 d . . . . .
H19A H 0.355079 0.204969 0.634444 0.034 Uiso 1 1 calc R U . . .
H19B H 0.421624 0.377820 0.617555 0.034 Uiso 1 1 calc R U . . .
C20 C 0.35885(19) 0.2269(3) 0.53859(11) 0.0492(5) Uani 1 1 d . . . . .
H20A H 0.292901 0.152820 0.524400 0.074 Uiso 1 1 calc R U . . .
H20B H 0.425631 0.152903 0.541179 0.074 Uiso 1 1 calc R U . . .
H20C H 0.360934 0.324511 0.507869 0.074 Uiso 1 1 calc R U . . .
C21 C 0.15556(14) 0.3127(2) 0.60287(9) 0.0290(4) Uani 1 1 d . . . . .
H21A H 0.154646 0.208636 0.573774 0.035 Uiso 1 1 calc R U . . .
H21B H 0.090868 0.389353 0.586006 0.035 Uiso 1 1 calc R U . . .
C22 C 0.14611(17) 0.2473(3) 0.66880(10) 0.0379(4) Uani 1 1 d . . . . .
H22A H 0.210365 0.172122 0.685695 0.057 Uiso 1 1 calc R U . . .
H22B H 0.077917 0.176956 0.666409 0.057 Uiso 1 1 calc R U . . .
H22C H 0.143891 0.350405 0.697230 0.057 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
Ga1 C7 1.9730(15) . ?
Ga1 C1 1.9773(15) . ?
Ga1 C13 1.9793(15) . ?
Ga1 O1 2.0917(11) . ?
O1 C19 1.4498(19) . ?
O1 C21 1.4512(19) . ?
C1 C2 1.398(2) . ?
C1 C6 1.407(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C12 1.405(2) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.404(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.397(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.500(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.505(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C7 Ga1 C1 117.75(6) . . ?
C7 Ga1 C13 116.85(6) . . ?
C1 Ga1 C13 115.98(6) . . ?
C7 Ga1 O1 100.29(5) . . ?
C1 Ga1 O1 101.00(5) . . ?
C13 Ga1 O1 99.67(5) . . ?
C19 O1 C21 114.11(12) . . ?
C19 O1 Ga1 121.68(9) . . ?
C21 O1 Ga1 122.11(9) . . ?
C2 C1 C6 116.59(14) . . ?
C2 C1 Ga1 120.46(12) . . ?
C6 C1 Ga1 122.91(12) . . ?
C3 C2 C1 122.28(16) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.45(16) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.18(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.85(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.65(16) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 116.79(14) . . ?
C8 C7 Ga1 122.55(12) . . ?
C12 C7 Ga1 120.62(12) . . ?
C9 C8 C7 121.89(16) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.82(17) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.79(15) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.88(16) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.80(16) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 116.60(14) . . ?
C18 C13 Ga1 122.12(11) . . ?
C14 C13 Ga1 121.11(11) . . ?
C15 C14 C13 121.65(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.15(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.87(15) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.64(16) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 122.08(15) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O1 C19 C20 113.03(15) . . ?
O1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
O1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 111.34(14) . . ?
O1 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O1 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(2) . . . . ?
Ga1 C1 C2 C3 -177.43(12) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
Ga1 C1 C6 C5 178.24(14) . . . . ?
C12 C7 C8 C9 -1.6(2) . . . . ?
Ga1 C7 C8 C9 176.43(13) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C7 0.3(3) . . . . ?
C8 C7 C12 C11 0.9(2) . . . . ?
Ga1 C7 C12 C11 -177.11(13) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
Ga1 C13 C14 C15 -174.78(13) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
Ga1 C13 C18 C17 174.79(13) . . . . ?
C21 O1 C19 C20 76.11(19) . . . . ?
Ga1 O1 C19 C20 -87.76(17) . . . . ?
C19 O1 C21 C22 81.74(17) . . . . ?
Ga1 O1 C21 C22 -114.48(14) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.056

