# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_IN0012
_database_code_depnum_ccdc_archive 'CCDC 1912327'
loop_
_audit_author_name
_audit_author_address
'Louise Dawe'
;Wilfrid Laurier University
Canada
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H35 N O2'
_chemical_formula_weight         333.51

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.013(4)
_cell_length_b                   17.863(6)
_cell_length_c                   9.836(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.484(5)
_cell_angle_gamma                90.00
_cell_volume                     2068.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      2.7024
_cell_measurement_theta_max      30.7720

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_process_details   '(T. Higashi, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Rigaku Shine'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            21073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4291
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.6336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.72433(8) 1.01568(5) 0.59416(9) 0.0271(2) Uani 1 1 d . . .
H1 H 0.6827 0.9714 0.5986 0.032 Uiso 1 1 d . . .
O2 O 0.62143(8) 0.76989(6) 0.72044(11) 0.0364(3) Uani 1 1 d . . .
N1 N 0.61172(8) 0.89037(6) 0.53065(11) 0.0237(2) Uani 1 1 d . . .
C1 C 0.73828(10) 1.02094(7) 0.45947(12) 0.0220(3) Uani 1 1 d . . .
C2 C 0.81417(10) 1.07406(7) 0.42465(12) 0.0224(3) Uani 1 1 d . . .
C3 C 0.88411(11) 1.12577(7) 0.53499(13) 0.0264(3) Uani 1 1 d . . .
C4 C 0.80423(12) 1.17355(8) 0.60329(14) 0.0328(3) Uani 1 1 d . . .
H2 H 0.7556 1.2040 0.5324 0.039 Uiso 1 1 calc R . .
H3 H 0.8493 1.2064 0.6730 0.039 Uiso 1 1 calc R . .
H4 H 0.7569 1.1407 0.6480 0.039 Uiso 1 1 calc R . .
C5 C 0.96375(12) 1.07884(8) 0.64498(14) 0.0327(3) Uani 1 1 d . . .
H5 H 0.9191 1.0418 0.6845 0.039 Uiso 1 1 calc R . .
H6 H 1.0030 1.1118 0.7188 0.039 Uiso 1 1 calc R . .
H7 H 1.0198 1.0531 0.6016 0.039 Uiso 1 1 calc R . .
C6 C 0.95840(12) 1.17982(9) 0.47139(15) 0.0363(3) Uani 1 1 d . . .
H8 H 1.0023 1.2112 0.5446 0.044 Uiso 1 1 calc R . .
H9 H 0.9100 1.2116 0.4027 0.044 Uiso 1 1 calc R . .
H10 H 1.0104 1.1512 0.4261 0.044 Uiso 1 1 calc R . .
C7 C 0.82243(10) 1.07834(7) 0.28526(13) 0.0243(3) Uani 1 1 d . . .
H11 H 0.8732 1.1141 0.2598 0.029 Uiso 1 1 calc R . .
C8 C 0.76054(10) 1.03323(7) 0.18113(12) 0.0245(3) Uani 1 1 d . . .
C9 C 0.77041(12) 1.04029(8) 0.02868(13) 0.0298(3) Uani 1 1 d . . .
C10 C 0.85296(16) 1.10211(10) 0.00664(16) 0.0482(4) Uani 1 1 d . . .
H12 H 0.8289 1.1497 0.0410 0.058 Uiso 1 1 calc R . .
H13 H 0.8535 1.1066 -0.0925 0.058 Uiso 1 1 calc R . .
H14 H 0.9295 1.0896 0.0573 0.058 Uiso 1 1 calc R . .
C11 C 0.81305(17) 0.96649(9) -0.02085(16) 0.0462(4) Uani 1 1 d . . .
H15 H 0.8891 0.9556 0.0332 0.055 Uiso 1 1 calc R . .
H16 H 0.8164 0.9706 -0.1193 0.055 Uiso 1 1 calc R . .
H17 H 0.7610 0.9260 -0.0081 0.055 Uiso 1 1 calc R . .
C12 C 0.65341(15) 1.05791(12) -0.06151(16) 0.0528(5) Uani 1 1 d . . .
H18 H 0.6605 1.0626 -0.1587 0.063 Uiso 1 1 calc R . .
H19 H 0.6248 1.1050 -0.0305 0.063 Uiso 1 1 calc R . .
H20 H 0.6004 1.0173 -0.0528 0.063 Uiso 1 1 calc R . .
C13 C 0.68718(10) 0.98096(7) 0.22082(13) 0.0251(3) Uani 1 1 d . . .
H21 H 0.6450 0.9487 0.1526 0.030 Uiso 1 1 calc R . .
C14 C 0.67399(10) 0.97467(7) 0.35736(13) 0.0234(3) Uani 1 1 d . . .
C15 C 0.58257(11) 0.92359(7) 0.39064(13) 0.0266(3) Uani 1 1 d . . .
H22 H 0.5112 0.9524 0.3827 0.032 Uiso 1 1 calc R . .
H23 H 0.5687 0.8828 0.3212 0.032 Uiso 1 1 calc R . .
C16 C 0.69520(10) 0.82976(7) 0.53664(13) 0.0256(3) Uani 1 1 d . . .
H24 H 0.7654 0.8497 0.5119 0.031 Uiso 1 1 calc R . .
H25 H 0.6643 0.7906 0.4682 0.031 Uiso 1 1 calc R . .
C17 C 0.72317(11) 0.79552(8) 0.68041(14) 0.0304(3) Uani 1 1 d . . .
H26 H 0.7605 0.8340 0.7482 0.037 Uiso 1 1 calc R . .
C18 C 0.80024(13) 0.72838(9) 0.68618(19) 0.0455(4) Uani 1 1 d . . .
H27 H 0.7628 0.6899 0.6220 0.055 Uiso 1 1 calc R . .
H28 H 0.8166 0.7082 0.7807 0.055 Uiso 1 1 calc R . .
H29 H 0.8714 0.7434 0.6595 0.055 Uiso 1 1 calc R . .
C19 C 0.54056(12) 0.82907(8) 0.71797(15) 0.0346(3) Uani 1 1 d . . .
H30 H 0.5745 0.8690 0.7847 0.042 Uiso 1 1 calc R . .
C20 C 0.43806(15) 0.79641(11) 0.7640(2) 0.0565(5) Uani 1 1 d . . .
H31 H 0.4609 0.7764 0.8582 0.068 Uiso 1 1 calc R . .
H32 H 0.4060 0.7561 0.7007 0.068 Uiso 1 1 calc R . .
H33 H 0.3808 0.8356 0.7631 0.068 Uiso 1 1 calc R . .
C21 C 0.50975(10) 0.86201(7) 0.57409(14) 0.0269(3) Uani 1 1 d . . .
H34 H 0.4734 0.8232 0.5081 0.032 Uiso 1 1 calc R . .
H35 H 0.4547 0.9033 0.5734 0.032 Uiso 1 1 calc R . .


_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
O1 C1 1.3713(15) . ?
O1 H1 0.9414 . ?
O2 C17 1.4319(16) . ?
O2 C19 1.4327(16) . ?
N1 C21 1.4657(16) . ?
N1 C16 1.4690(16) . ?
N1 C15 1.4763(16) . ?
C1 C2 1.4048(17) . ?
C1 C14 1.4069(17) . ?
C2 C7 1.3963(17) . ?
C2 C3 1.5407(17) . ?
C3 C6 1.5305(18) . ?
C3 C4 1.5354(19) . ?
C3 C5 1.5417(18) . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C6 H10 0.9800 . ?
C7 C8 1.3957(18) . ?
C7 H11 0.9500 . ?
C8 C13 1.3921(18) . ?
C8 C9 1.5328(18) . ?
C9 C10 1.528(2) . ?
C9 C11 1.529(2) . ?
C9 C12 1.538(2) . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
C13 C14 1.3878(18) . ?
C13 H21 0.9500 . ?
C14 C15 1.5130(17) . ?
C15 H22 0.9900 . ?
C15 H23 0.9900 . ?
C16 C17 1.5158(18) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
C17 C18 1.5093(19) . ?
C17 H26 1.0000 . ?
C18 H27 0.9800 . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C19 C21 1.5091(19) . ?
C19 C20 1.511(2) . ?
C19 H30 1.0000 . ?
C20 H31 0.9800 . ?
C20 H32 0.9800 . ?
C20 H33 0.9800 . ?
C21 H34 0.9900 . ?
C21 H35 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
C1 O1 H1 105.7 . . ?
C17 O2 C19 111.87(11) . . ?
C21 N1 C16 109.70(10) . . ?
C21 N1 C15 110.73(10) . . ?
C16 N1 C15 111.53(10) . . ?
O1 C1 C2 119.46(11) . . ?
O1 C1 C14 119.61(11) . . ?
C2 C1 C14 120.89(11) . . ?
C7 C2 C1 116.93(11) . . ?
C7 C2 C3 121.57(11) . . ?
C1 C2 C3 121.50(11) . . ?
C6 C3 C4 107.11(12) . . ?
C6 C3 C2 111.76(11) . . ?
C4 C3 C2 109.93(10) . . ?
C6 C3 C5 107.40(11) . . ?
C4 C3 C5 110.48(11) . . ?
C2 C3 C5 110.09(11) . . ?
C3 C4 H2 109.5 . . ?
C3 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C3 C4 H4 109.5 . . ?
H2 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C3 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C3 C6 H8 109.5 . . ?
C3 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C3 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
C8 C7 C2 123.87(12) . . ?
C8 C7 H11 118.1 . . ?
C2 C7 H11 118.1 . . ?
C13 C8 C7 117.13(11) . . ?
C13 C8 C9 120.41(11) . . ?
C7 C8 C9 122.46(12) . . ?
C10 C9 C11 108.05(13) . . ?
C10 C9 C8 112.15(11) . . ?
C11 C9 C8 109.69(11) . . ?
C10 C9 C12 108.34(14) . . ?
C11 C9 C12 108.57(14) . . ?
C8 C9 C12 109.96(11) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
C9 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C9 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C9 C12 H18 109.5 . . ?
C9 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
C9 C12 H20 109.5 . . ?
H18 C12 H20 109.5 . . ?
H19 C12 H20 109.5 . . ?
C14 C13 C8 121.75(12) . . ?
C14 C13 H21 119.1 . . ?
C8 C13 H21 119.1 . . ?
C13 C14 C1 119.41(11) . . ?
C13 C14 C15 119.07(11) . . ?
C1 C14 C15 121.25(11) . . ?
N1 C15 C14 113.37(10) . . ?
N1 C15 H22 108.9 . . ?
C14 C15 H22 108.9 . . ?
N1 C15 H23 108.9 . . ?
C14 C15 H23 108.9 . . ?
H22 C15 H23 107.7 . . ?
N1 C16 C17 110.94(10) . . ?
N1 C16 H24 109.5 . . ?
C17 C16 H24 109.5 . . ?
N1 C16 H25 109.5 . . ?
C17 C16 H25 109.5 . . ?
H24 C16 H25 108.0 . . ?
O2 C17 C18 106.64(11) . . ?
O2 C17 C16 110.05(10) . . ?
C18 C17 C16 112.09(12) . . ?
O2 C17 H26 109.3 . . ?
C18 C17 H26 109.3 . . ?
C16 C17 H26 109.3 . . ?
C17 C18 H27 109.5 . . ?
C17 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C17 C18 H29 109.5 . . ?
H27 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
O2 C19 C21 110.03(11) . . ?
O2 C19 C20 107.47(12) . . ?
C21 C19 C20 111.67(13) . . ?
O2 C19 H30 109.2 . . ?
C21 C19 H30 109.2 . . ?
C20 C19 H30 109.2 . . ?
C19 C20 H31 109.5 . . ?
C19 C20 H32 109.5 . . ?
H31 C20 H32 109.5 . . ?
C19 C20 H33 109.5 . . ?
H31 C20 H33 109.5 . . ?
H32 C20 H33 109.5 . . ?
N1 C21 C19 110.18(11) . . ?
N1 C21 H34 109.6 . . ?
C19 C21 H34 109.6 . . ?
N1 C21 H35 109.6 . . ?
C19 C21 H35 109.6 . . ?
H34 C21 H35 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_mun1126
_database_code_depnum_ccdc_archive 'CCDC 1936691'
loop_
_audit_author_name
_audit_author_address
'Jennifer Murphy'
;Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H52 Al Cl N2 O2), C7 H7'
_chemical_formula_sum            'C75 H111 Al2 Cl2 N4 O4'
_chemical_formula_weight         1257.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         Al2Cl2C75N4O4H108
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7750(2)
_cell_length_b                   11.1513(3)
_cell_length_c                   21.4322(5)
_cell_angle_alpha                75.708(2)
_cell_angle_beta                 89.494(2)
_cell_angle_gamma                74.480(2)
_cell_volume                     1731.77(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.6110
_cell_measurement_theta_min      2.0010
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22667
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 110.00   0.50    5.00    --   20.00  54.00   0.00  360
  2  ω    -70.00 110.00   0.50    5.00    --   20.00  54.00  90.00  360
  3  ω    -70.00 110.00   0.50    5.00    --   20.00  54.00 180.00  360
  4  ω    -70.00 110.00   0.50    5.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159660000
_diffrn_orient_matrix_UB_12      -0.0115192000
_diffrn_orient_matrix_UB_13      -0.0309201000
_diffrn_orient_matrix_UB_21      -0.0236995000
_diffrn_orient_matrix_UB_22      0.0672689000
_diffrn_orient_matrix_UB_23      -0.0141076000
_diffrn_orient_matrix_UB_31      0.0904523000
_diffrn_orient_matrix_UB_32      0.0000566000
_diffrn_orient_matrix_UB_33      0.0039603000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5743
_reflns_number_total             6588
_reflns_odcompleteness_completeness 89.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.43
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+2.2974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H35A-C35 = C35-H35B
 0.98 with sigma of 0.02
 H35C-C35 = C35-H35B
 0.98 with sigma of 0.02
 H35A-C35 = C35-H35C
 0.98 with sigma of 0.02
 H35A-H35B
 1.601 with sigma of 0.04
 H35C-H35B
 1.601 with sigma of 0.04
 H35A-H35C
 1.601 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C35, C36, C36, C37, C37, C38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C17(H17), C37(H37), C38(H38)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.21195(7) 0.75813(6) 0.16533(3) 0.02353(16) Uani 1 1 d . . . . .
Al1 Al 0.41825(9) 0.80809(7) 0.21580(3) 0.01804(18) Uani 1 1 d . . . . .
O1 O 0.4377(2) 0.96740(15) 0.20037(8) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.5699(2) 0.68603(15) 0.27426(7) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.5917(2) 0.76977(18) 0.14194(9) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.2407(3) 0.84261(19) 0.28903(9) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.7448(3) 0.8199(2) 0.15515(11) 0.0200(5) Uani 1 1 d . . . . .
H1A H 0.846072 0.788120 0.129762 0.024 Uiso 1 1 calc R . . . .
H1B H 0.784731 0.785970 0.201414 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6956(3) 0.9642(2) 0.13846(11) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.7998(3) 1.0288(2) 0.09721(11) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.899741 0.980853 0.079680 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7601(3) 1.1621(2) 0.08132(12) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.6166(3) 1.2284(2) 0.10998(11) 0.0224(5) Uani 1 1 d . . . . .
H5 H 0.592507 1.319301 0.101210 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5059(3) 1.1688(2) 0.15099(11) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.5441(3) 1.0329(2) 0.16390(11) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.8645(4) 1.2326(3) 0.03283(13) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.823629 1.236205 -0.010887 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.992123 1.187054 0.040220 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.845624 1.320194 0.037698 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3492(3) 1.2503(2) 0.17993(12) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.1714(3) 1.2386(3) 0.15437(12) 0.0265(5) Uani 1 1 d . . . . .
H10A H 0.147807 1.285923 0.108865 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.073980 1.274729 0.179414 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.179354 1.147746 0.158567 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.3399(4) 1.3937(2) 0.16182(13) 0.0291(6) Uani 1 1 d . . . . .
H11A H 0.451603 1.405364 0.176790 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.239452 1.440405 0.182212 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.322575 1.427167 0.114856 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.3727(3) 1.2052(2) 0.25405(12) 0.0251(5) Uani 1 1 d . . . . .
H12A H 0.376727 1.113895 0.267989 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.271782 1.255612 0.272718 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.484404 1.217489 0.268622 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.3571(3) 0.8609(2) 0.33961(12) 0.0243(5) Uani 1 1 d . . . . .
H13A H 0.420118 0.925378 0.318903 0.029 Uiso 1 1 calc R . . . .
H13B H 0.280106 0.895831 0.371609 0.029 Uiso 1 1 calc R . . . .
C14 C 0.4932(3) 0.7393(2) 0.37425(11) 0.0235(5) Uani 1 1 d . . . . .
C15 C 0.5229(4) 0.7129(3) 0.44085(12) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.455733 0.771517 0.463387 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6484(4) 0.6028(3) 0.47497(12) 0.0305(6) Uani 1 1 d . . . . .
C17 C 0.7378(4) 0.5166(3) 0.44025(12) 0.0290(6) Uani 1 1 d . . . . .
H17 H 0.821155 0.439399 0.463368 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7125(3) 0.5366(2) 0.37380(12) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.5918(3) 0.6543(2) 0.33957(11) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.6818(4) 0.5731(3) 0.54731(13) 0.0401(7) Uani 1 1 d . . . . .
H20A H 0.618191 0.510727 0.568563 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.638616 0.652418 0.561562 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.810348 0.537016 0.558673 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.8083(3) 0.4336(2) 0.33966(13) 0.0269(6) Uani 1 1 d . . . . .
C22 C 0.9114(4) 0.3075(3) 0.38697(15) 0.0381(7) Uani 1 1 d . . . . .
H22A H 1.005324 0.323545 0.411317 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.965642 0.244134 0.362912 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.828958 0.274440 0.416891 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.6678(4) 0.3984(3) 0.30205(13) 0.0293(6) Uani 1 1 d . . . . .
H23A H 0.593367 0.357267 0.332553 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.728966 0.339000 0.276852 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.592193 0.476745 0.272934 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.9447(3) 0.4834(3) 0.29532(13) 0.0276(6) Uani 1 1 d . . . . .
H24A H 0.888481 0.571442 0.270084 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.984721 0.427732 0.266052 0.041 Uiso 1 1 calc GR . . . .
H24C H 1.047688 0.482564 0.321605 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.6550(3) 0.6280(2) 0.14796(11) 0.0210(5) Uani 1 1 d . . . . .
H25A H 0.549463 0.595758 0.144613 0.025 Uiso 1 1 calc R . . . .
H25B H 0.714442 0.585153 0.191449 0.025 Uiso 1 1 calc R . . . .
C26 C 0.7846(3) 0.5885(2) 0.09778(12) 0.0258(5) Uani 1 1 d . . . . .
H26A H 0.897853 0.609513 0.104369 0.031 Uiso 1 1 calc R . . . .
H26B H 0.812024 0.494328 0.103357 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7036(4) 0.6581(3) 0.02952(12) 0.0284(6) Uani 1 1 d . . . . .
H27A H 0.601680 0.626300 0.020380 0.034 Uiso 1 1 calc R . . . .
H27B H 0.794369 0.639726 -0.002049 0.034 Uiso 1 1 calc R . . . .
C28 C 0.6395(3) 0.8032(2) 0.02235(12) 0.0235(5) Uani 1 1 d . . . . .
H28A H 0.743662 0.836828 0.025965 0.028 Uiso 1 1 calc R . . . .
H28B H 0.578071 0.846475 -0.020795 0.028 Uiso 1 1 calc R . . . .
C29 C 0.5118(3) 0.8331(2) 0.07419(11) 0.0200(5) Uani 1 1 d . . . . .
H29A H 0.473091 0.927473 0.068542 0.024 Uiso 1 1 calc R . . . .
H29B H 0.404252 0.804801 0.068142 0.024 Uiso 1 1 calc R . . . .
C30 C 0.1620(3) 0.7318(2) 0.31550(12) 0.0247(5) Uani 1 1 d . . . . .
H30A H 0.260156 0.653935 0.334669 0.030 Uiso 1 1 calc R . . . .
H30B H 0.101686 0.714562 0.279519 0.030 Uiso 1 1 calc R . . . .
C31 C 0.0272(4) 0.7569(3) 0.36682(13) 0.0310(6) Uani 1 1 d . . . . .
H31A H -0.020322 0.681395 0.382180 0.037 Uiso 1 1 calc R . . . .
H31B H 0.087860 0.769433 0.404156 0.037 Uiso 1 1 calc R . . . .
C32 C -0.1261(4) 0.8758(3) 0.33872(14) 0.0347(6) Uani 1 1 d . . . . .
H32A H -0.193000 0.860731 0.303628 0.042 Uiso 1 1 calc R . . . .
H32B H -0.209529 0.893476 0.372593 0.042 Uiso 1 1 calc R . . . .
C33 C -0.0529(4) 0.9907(3) 0.31249(14) 0.0314(6) Uani 1 1 d . . . . .
H33A H -0.001251 1.012876 0.348749 0.038 Uiso 1 1 calc R . . . .
H33B H -0.151831 1.065676 0.290606 0.038 Uiso 1 1 calc R . . . .
C34 C 0.0914(3) 0.9624(2) 0.26467(12) 0.0245(5) Uani 1 1 d . . . . .
H34A H 0.033481 0.955708 0.225186 0.029 Uiso 1 1 calc R . . . .
H34B H 0.143045 1.036389 0.252282 0.029 Uiso 1 1 calc R . . . .
C35 C -0.1463(9) 0.9664(6) 0.4933(3) 0.0391(13) Uani 0.5 1 d D U P . .
H35A H -0.105(8) 1.019(4) 0.4563(17) 0.043(18) Uiso 0.5 1 d D . P . .
H35B H -0.113(8) 0.8766(19) 0.492(2) 0.036(16) Uiso 0.5 1 d D . P . .
H35C H -0.093(9) 0.971(5) 0.5334(16) 0.06(2) Uiso 0.5 1 d D . P . .
C36 C -0.3187(6) 0.9779(4) 0.4972(2) 0.0658(11) Uani 1 1 d . U . . .
C37 C -0.3922(7) 0.9232(4) 0.5538(2) 0.0689(11) Uani 1 1 d . U . . .
H37 H -0.315868 0.871079 0.590364 0.083 Uiso 1 1 calc R . . . .
C38 C -0.5710(7) 0.9447(4) 0.55621(19) 0.0671(11) Uani 1 1 d . U . . .
H38 H -0.620940 0.907107 0.594185 0.080 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.2043(9) . ?
Al1 O1 1.7724(17) . ?
Al1 O2 1.7716(17) . ?
Al1 N1 2.120(2) . ?
Al1 N2 2.120(2) . ?
O1 C7 1.363(3) . ?
O2 C19 1.357(3) . ?
N1 C1 1.500(3) . ?
N1 C25 1.497(3) . ?
N1 C29 1.506(3) . ?
N2 C13 1.504(3) . ?
N2 C30 1.508(3) . ?
N2 C34 1.497(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.409(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C5 1.393(3) . ?
C4 C8 1.510(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.419(3) . ?
C6 C9 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.541(3) . ?
C9 C11 1.531(3) . ?
C9 C12 1.540(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(4) . ?
C14 C15 1.393(3) . ?
C14 C19 1.410(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 C17 1.396(4) . ?
C16 C20 1.513(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 C19 1.421(3) . ?
C18 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.534(3) . ?
C21 C23 1.548(3) . ?
C21 C24 1.541(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.531(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.536(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.971(14) . ?
C35 H35B 0.973(14) . ?
C35 H35C 0.976(14) . ?
C35 C36 1.315(7) . ?
C36 C37 1.407(5) . ?
C36 C38 1.387(7) 2_476 ?
C37 H37 0.9500 . ?
C37 C38 1.348(6) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Cl1 122.26(6) . . ?
O1 Al1 N1 91.11(8) . . ?
O1 Al1 N2 90.33(8) . . ?
O2 Al1 Cl1 119.42(6) . . ?
O2 Al1 O1 118.32(8) . . ?
O2 Al1 N1 90.59(8) . . ?
O2 Al1 N2 89.52(8) . . ?
N1 Al1 Cl1 88.65(6) . . ?
N2 Al1 Cl1 89.82(6) . . ?
N2 Al1 N1 178.30(8) . . ?
C7 O1 Al1 134.66(15) . . ?
C19 O2 Al1 134.97(15) . . ?
C1 N1 Al1 103.13(14) . . ?
C1 N1 C29 110.50(17) . . ?
C25 N1 Al1 110.42(14) . . ?
C25 N1 C1 110.36(17) . . ?
C25 N1 C29 107.34(17) . . ?
C29 N1 Al1 115.08(14) . . ?
C13 N2 Al1 103.24(14) . . ?
C13 N2 C30 111.39(18) . . ?
C30 N2 Al1 112.29(15) . . ?
C34 N2 Al1 111.10(14) . . ?
C34 N2 C13 109.95(19) . . ?
C34 N2 C30 108.80(18) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.38(18) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 120.7(2) . . ?
C7 C2 C1 119.9(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C8 121.1(2) . . ?
C5 C4 C8 121.3(2) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.7(2) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 117.5(2) . . ?
C5 C6 C9 120.0(2) . . ?
C7 C6 C9 122.5(2) . . ?
O1 C7 C2 119.3(2) . . ?
O1 C7 C6 121.6(2) . . ?
C2 C7 C6 119.2(2) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C10 109.4(2) . . ?
C6 C9 C12 109.15(19) . . ?
C11 C9 C6 113.1(2) . . ?
C11 C9 C10 106.8(2) . . ?
C11 C9 C12 106.6(2) . . ?
C12 C9 C10 111.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 N2 113.6(2) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 C19 120.5(2) . . ?
C19 C14 C13 120.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C20 121.9(3) . . ?
C17 C16 C20 120.8(3) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 124.1(2) . . ?
C18 C17 H17 118.0 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C21 120.9(2) . . ?
C19 C18 C21 121.7(2) . . ?
O2 C19 C14 119.6(2) . . ?
O2 C19 C18 121.1(2) . . ?
C14 C19 C18 119.3(2) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 C23 109.3(2) . . ?
C18 C21 C24 109.5(2) . . ?
C22 C21 C18 112.8(2) . . ?
C22 C21 C23 105.8(2) . . ?
C22 C21 C24 107.3(2) . . ?
C24 C21 C23 112.2(2) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 108.5 . . ?
N1 C25 H25B 108.5 . . ?
N1 C25 C26 115.11(19) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.7(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.4(2) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.6(2) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
N1 C29 C28 113.75(19) . . ?
N1 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N2 C30 H30A 108.9 . . ?
N2 C30 H30B 108.9 . . ?
N2 C30 C31 113.2(2) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.2(2) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C31 109.7(2) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.5(2) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N2 C34 C33 115.3(2) . . ?
N2 C34 H34A 108.5 . . ?
N2 C34 H34B 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
H35A C35 H35B 111(3) . . ?
H35A C35 H35C 111(4) . . ?
H35B C35 H35C 108(3) . . ?
C36 C35 H35A 119(4) . . ?
C36 C35 H35B 96(4) . . ?
C36 C35 H35C 111(4) . . ?
C35 C36 C37 122.7(5) . . ?
C35 C36 C38 116.7(4) . 2_476 ?
C38 C36 C37 120.4(4) 2_476 . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C38 H38 120.2 2_476 . ?
C37 C38 C36 119.5(4) . 2_476 ?
C37 C38 H38 120.2 . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.835
# start Validation Reply Form
_vrf_PLAT906_mun1126             
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.913 Check 
RESPONSE: The last round of least squares gave a K value of 3.674.
These values are for the Fc/Fc(max) groups between 0.000 and 0.012.
These K values likely result from contributions of essentially unobserved 
reflections. For all other Fc/Fc(max) groups, K ranges from 0.893 to 1.204.
;
_vrf_PLAT911_mun1126             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: This represents only a very small number of reflections compared 
with the total number that were collected, and may result from weak diffraction,
or partial obstruction by the beamstop.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mun1077
_database_code_depnum_ccdc_archive 'CCDC 1936648'
loop_
_audit_author_name
_audit_author_address
'Jennifer Murphy'
;Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H68 Al Cl N2 O4'
_chemical_formula_sum            'C42 H68 Al Cl N2 O4'
_chemical_formula_weight         727.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H68AlClN2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4893(3)
_cell_length_b                   13.7084(4)
_cell_length_c                   15.1276(3)
_cell_angle_alpha                111.101(2)
_cell_angle_beta                 105.252(2)
_cell_angle_gamma                93.044(2)
_cell_volume                     2115.43(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6920
_cell_measurement_theta_min      1.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00   0.00  360
  2  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00  90.00  360
  3  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 180.00  360
  4  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153088000
_diffrn_orient_matrix_UB_12      -0.0264410000
_diffrn_orient_matrix_UB_13      -0.0523701000
_diffrn_orient_matrix_UB_21      -0.0059889000
_diffrn_orient_matrix_UB_22      -0.0495918000
_diffrn_orient_matrix_UB_23      0.0045757000
_diffrn_orient_matrix_UB_31      -0.0627527000
_diffrn_orient_matrix_UB_32      0.0016387000
_diffrn_orient_matrix_UB_33      -0.0041727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6681
_reflns_number_total             8009
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+1.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.23502(4) 0.44927(4) 0.22047(4) 0.02497(13) Uani 1 1 d . . . . .
Al1 Al 0.27017(5) 0.62344(4) 0.28899(4) 0.01770(14) Uani 1 1 d . . . . .
O1 O 0.30718(11) 0.68874(10) 0.41945(9) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.25969(11) 0.69362(10) 0.21025(9) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.71202(11) 0.65619(10) 0.42650(10) 0.0254(3) Uani 1 1 d . . . . .
O4 O -0.15698(11) 0.66736(10) 0.18653(10) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.08117(13) 0.62232(12) 0.27716(11) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.45921(13) 0.62176(12) 0.30155(11) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.05112(16) 0.73128(14) 0.29574(14) 0.0196(4) Uani 1 1 d . . . . .
H1A H 0.075576 0.756628 0.250101 0.023 Uiso 1 1 calc R . . . .
H1B H 0.098795 0.778111 0.362713 0.023 Uiso 1 1 calc R . . . .
C2 C -0.08325(16) 0.73814(15) 0.28393(14) 0.0215(4) Uani 1 1 d . . . . .
H2 H -0.107408 0.720134 0.334390 0.026 Uiso 1 1 calc R . . . .
C3 C -0.10783(18) 0.84841(15) 0.29326(15) 0.0263(4) Uani 1 1 d . . . . .
H3A H -0.083957 0.865612 0.243694 0.039 Uiso 1 1 calc GR . . . .
H3B H -0.061635 0.898830 0.358156 0.039 Uiso 1 1 calc GR . . . .
H3C H -0.193456 0.850622 0.283821 0.039 Uiso 1 1 calc GR . . . .
C4 C -0.21657(18) 0.49346(17) 0.06077(15) 0.0326(5) Uani 1 1 d . . . . .
H4A H -0.300551 0.501304 0.054447 0.049 Uiso 1 1 calc GR . . . .
H4B H -0.208572 0.420367 0.045957 0.049 Uiso 1 1 calc GR . . . .
H4C H -0.190283 0.516398 0.015170 0.049 Uiso 1 1 calc GR . . . .
C5 C -0.13825(17) 0.56014(15) 0.16593(14) 0.0243(4) Uani 1 1 d . . . . .
H5 H -0.164762 0.535659 0.212003 0.029 Uiso 1 1 calc R . . . .
C6 C -0.00402(16) 0.55032(15) 0.17776(13) 0.0217(4) Uani 1 1 d . . . . .
H6A H 0.005762 0.477619 0.167711 0.026 Uiso 1 1 calc R . . . .
H6B H 0.018994 0.565874 0.126383 0.026 Uiso 1 1 calc R . . . .
C7 C 0.53391(16) 0.72856(14) 0.36671(13) 0.0191(4) Uani 1 1 d . . . . .
H7A H 0.517781 0.751783 0.430309 0.023 Uiso 1 1 calc R . . . .
H7B H 0.507893 0.778493 0.336551 0.023 Uiso 1 1 calc R . . . .
C8 C 0.67107(16) 0.73143(15) 0.38467(14) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.689978 0.715439 0.321908 0.026 Uiso 1 1 calc R . . . .
C9 C 0.74111(17) 0.83882(16) 0.45965(15) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.717945 0.856233 0.519363 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.722508 0.891525 0.432437 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.827270 0.836769 0.474702 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.69692(18) 0.47973(17) 0.41826(17) 0.0317(5) Uani 1 1 d . . . . .
H10A H 0.784158 0.486469 0.432562 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.660269 0.407449 0.376810 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.676374 0.500158 0.479269 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.64964(17) 0.55071(15) 0.36494(15) 0.0241(4) Uani 1 1 d . . . . .
H11 H 0.668557 0.528095 0.301746 0.029 Uiso 1 1 calc R . . . .
C12 C 0.51181(16) 0.54481(15) 0.34436(14) 0.0208(4) Uani 1 1 d . . . . .
H12A H 0.472337 0.473522 0.298561 0.025 Uiso 1 1 calc R . . . .
H12B H 0.492777 0.557872 0.406006 0.025 Uiso 1 1 calc R . . . .
C13 C 0.06374(16) 0.58367(14) 0.35469(13) 0.0199(4) Uani 1 1 d . . . . .
H13A H -0.023153 0.567221 0.344410 0.024 Uiso 1 1 calc R . . . .
H13B H 0.097457 0.518677 0.346250 0.024 Uiso 1 1 calc R . . . .
C14 C 0.12300(16) 0.66246(14) 0.45919(13) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.24340(16) 0.71348(14) 0.48664(13) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.29593(16) 0.79061(14) 0.58459(13) 0.0195(4) Uani 1 1 d . . . . .
C17 C 0.22710(16) 0.80530(15) 0.65030(14) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.262409 0.853893 0.715294 0.025 Uiso 1 1 calc R . . . .
C18 C 0.10814(16) 0.75181(14) 0.62519(14) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.05694(16) 0.68255(14) 0.52723(14) 0.0198(4) Uani 1 1 d . . . . .
H19 H -0.023472 0.648585 0.506294 0.024 Uiso 1 1 calc R . . . .
C20 C 0.42413(16) 0.85565(15) 0.61903(14) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.43097(18) 0.91408(16) 0.55017(15) 0.0260(4) Uani 1 1 d . . . . .
H21A H 0.405424 0.864159 0.482360 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.513558 0.947993 0.567123 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.378182 0.966530 0.558095 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.52019(17) 0.78183(16) 0.62185(14) 0.0252(4) Uani 1 1 d . . . . .
H22A H 0.520700 0.755205 0.672571 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.599510 0.820618 0.636207 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.500284 0.723628 0.558522 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.45430(19) 0.94195(17) 0.72396(15) 0.0325(5) Uani 1 1 d . . . . .
H23A H 0.392056 0.986036 0.726234 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.531990 0.984412 0.740334 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.457721 0.909409 0.770956 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.04302(17) 0.77000(16) 0.70489(14) 0.0243(4) Uani 1 1 d . . . . .
C25 C 0.0464(2) 0.88852(18) 0.76061(19) 0.0448(6) Uani 1 1 d . . . . .
H25A H 0.129887 0.923544 0.791078 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.006767 0.898386 0.810981 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.004772 0.917990 0.714731 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.10867(19) 0.7227(2) 0.77868(16) 0.0347(5) Uani 1 1 d . . . . .
H26A H 0.110901 0.649348 0.743242 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.065425 0.728803 0.826270 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.190666 0.760521 0.812582 0.052 Uiso 1 1 calc GR . . . .
C27 C -0.09084(17) 0.71617(18) 0.66052(15) 0.0311(5) Uani 1 1 d . . . . .
H27A H -0.133114 0.743154 0.612756 0.047 Uiso 1 1 calc GR . . . .
H27B H -0.128493 0.730549 0.712535 0.047 Uiso 1 1 calc GR . . . .
H27C H -0.094927 0.641039 0.628424 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.46421(16) 0.58888(15) 0.19672(13) 0.0196(4) Uani 1 1 d . . . . .
H28A H 0.545184 0.573263 0.195191 0.024 Uiso 1 1 calc R . . . .
H28B H 0.406087 0.524324 0.154972 0.024 Uiso 1 1 calc R . . . .
C29 C 0.43627(16) 0.67157(14) 0.15441(13) 0.0187(4) Uani 1 1 d . . . . .
C30 C 0.33326(16) 0.72048(14) 0.16244(13) 0.0180(4) Uani 1 1 d . . . . .
C31 C 0.30756(16) 0.79670(14) 0.11978(13) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.38488(16) 0.81537(15) 0.06791(13) 0.0210(4) Uani 1 1 d . . . . .
H32 H 0.366955 0.863463 0.037847 0.025 Uiso 1 1 calc R . . . .
C33 C 0.48727(16) 0.76666(15) 0.05819(13) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.51195(16) 0.69579(15) 0.10412(13) 0.0204(4) Uani 1 1 d . . . . .
H34 H 0.580818 0.663510 0.101347 0.024 Uiso 1 1 calc R . . . .
C35 C 0.19757(17) 0.85520(15) 0.12724(14) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.20895(17) 0.91695(15) 0.23745(14) 0.0246(4) Uani 1 1 d . . . . .
H36A H 0.230363 0.872247 0.273599 0.037 Uiso 1 1 calc GR . . . .
H36B H 0.132269 0.938833 0.242935 0.037 Uiso 1 1 calc GR . . . .
H36C H 0.271314 0.978280 0.264543 0.037 Uiso 1 1 calc GR . . . .
C37 C 0.07817(17) 0.77385(16) 0.07243(15) 0.0261(4) Uani 1 1 d . . . . .
H37A H 0.068925 0.743700 0.002533 0.039 Uiso 1 1 calc GR . . . .
H37B H 0.009794 0.808628 0.083088 0.039 Uiso 1 1 calc GR . . . .
H37C H 0.081592 0.718653 0.097591 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.19017(19) 0.93614(17) 0.07836(16) 0.0300(5) Uani 1 1 d . . . . .
H38A H 0.263478 0.987885 0.109791 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.120823 0.970783 0.085718 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.181592 0.900405 0.008973 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.56549(17) 0.79194(16) -0.00123(14) 0.0238(4) Uani 1 1 d . . . . .
C40 C 0.4854(2) 0.7642(2) -0.10793(16) 0.0459(6) Uani 1 1 d . . . . .
H40A H 0.449139 0.690763 -0.137007 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.534587 0.777382 -0.146102 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.422032 0.807210 -0.107690 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.67095(19) 0.72922(18) -0.00495(16) 0.0305(5) Uani 1 1 d . . . . .
H41A H 0.723190 0.746188 0.061392 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.717000 0.747213 -0.043031 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.639093 0.654735 -0.035534 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.6209(2) 0.90999(18) 0.04689(19) 0.0404(6) Uani 1 1 d . . . . .
H42A H 0.556459 0.951772 0.049330 0.061 Uiso 1 1 calc GR . . . .
H42B H 0.667843 0.925667 0.008301 0.061 Uiso 1 1 calc GR . . . .
H42C H 0.673040 0.926416 0.113146 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1986(7) . ?
Al1 O1 1.7673(13) . ?
Al1 O2 1.7666(13) . ?
Al1 N1 2.1303(15) . ?
Al1 N2 2.1319(15) . ?
O1 C15 1.362(2) . ?
O2 C30 1.361(2) . ?
O3 C8 1.432(2) . ?
O3 C11 1.429(2) . ?
O4 C2 1.434(2) . ?
O4 C5 1.429(2) . ?
N1 C1 1.494(2) . ?
N1 C6 1.499(2) . ?
N1 C13 1.502(2) . ?
N2 C7 1.495(2) . ?
N2 C12 1.500(2) . ?
N2 C28 1.502(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.519(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.513(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.524(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.511(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.523(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(2) . ?
C14 C15 1.400(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.418(3) . ?
C16 C17 1.393(2) . ?
C16 C20 1.536(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(3) . ?
C18 C19 1.383(3) . ?
C18 C24 1.534(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.539(3) . ?
C20 C22 1.539(3) . ?
C20 C23 1.534(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.530(3) . ?
C24 C26 1.538(3) . ?
C24 C27 1.530(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(2) . ?
C29 C30 1.402(2) . ?
C29 C34 1.394(2) . ?
C30 C31 1.419(2) . ?
C31 C32 1.399(2) . ?
C31 C35 1.540(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(3) . ?
C33 C34 1.385(3) . ?
C33 C39 1.534(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.540(3) . ?
C35 C37 1.545(3) . ?
C35 C38 1.534(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.529(3) . ?
C39 C41 1.524(3) . ?
C39 C42 1.534(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Cl1 119.71(5) . . ?
O1 Al1 N1 89.55(6) . . ?
O1 Al1 N2 90.28(6) . . ?
O2 Al1 Cl1 118.15(5) . . ?
O2 Al1 O1 122.14(6) . . ?
O2 Al1 N1 90.91(6) . . ?
O2 Al1 N2 90.16(6) . . ?
N1 Al1 Cl1 89.35(5) . . ?
N1 Al1 N2 178.83(6) . . ?
N2 Al1 Cl1 89.72(5) . . ?
C15 O1 Al1 135.72(11) . . ?
C30 O2 Al1 135.77(11) . . ?
C11 O3 C8 112.42(14) . . ?
C5 O4 C2 112.16(13) . . ?
C1 N1 Al1 110.04(11) . . ?
C1 N1 C6 107.01(13) . . ?
C1 N1 C13 112.04(14) . . ?
C6 N1 Al1 114.37(11) . . ?
C6 N1 C13 108.91(14) . . ?
C13 N1 Al1 104.57(10) . . ?
C7 N2 Al1 111.19(10) . . ?
C7 N2 C12 107.01(14) . . ?
C7 N2 C28 111.38(13) . . ?
C12 N2 Al1 113.20(11) . . ?
C12 N2 C28 109.54(13) . . ?
C28 N2 Al1 104.59(10) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.24(15) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
O4 C2 C1 110.25(14) . . ?
O4 C2 H2 109.8 . . ?
O4 C2 C3 106.26(15) . . ?
C1 C2 H2 109.8 . . ?
C3 C2 C1 110.73(15) . . ?
C3 C2 H2 109.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
O4 C5 C4 107.71(15) . . ?
O4 C5 H5 109.1 . . ?
O4 C5 C6 111.32(15) . . ?
C4 C5 H5 109.1 . . ?
C4 C5 C6 110.61(16) . . ?
C6 C5 H5 109.1 . . ?
N1 C6 C5 113.88(15) . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
N2 C7 C8 114.02(14) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
O3 C8 C7 110.23(14) . . ?
O3 C8 H8 109.8 . . ?
O3 C8 C9 106.15(15) . . ?
C7 C8 H8 109.8 . . ?
C9 C8 C7 110.87(15) . . ?
C9 C8 H8 109.8 . . ?
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 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O3 C11 C10 107.53(16) . . ?
O3 C11 H11 109.1 . . ?
O3 C11 C12 111.04(15) . . ?
C10 C11 H11 109.1 . . ?
C10 C11 C12 110.80(16) . . ?
C12 C11 H11 109.1 . . ?
N2 C12 C11 114.28(14) . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 N1 113.37(14) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 119.64(16) . . ?
C19 C14 C13 119.05(16) . . ?
C19 C14 C15 121.31(17) . . ?
O1 C15 C14 119.83(16) . . ?
O1 C15 C16 121.49(16) . . ?
C14 C15 C16 118.68(16) . . ?
C15 C16 C20 122.23(16) . . ?
C17 C16 C15 117.47(16) . . ?
C17 C16 C20 120.30(16) . . ?
C16 C17 H17 117.7 . . ?
C16 C17 C18 124.51(17) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C24 120.16(17) . . ?
C19 C18 C17 116.26(16) . . ?
C19 C18 C24 123.57(16) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.54(17) . . ?
C18 C19 H19 119.2 . . ?
C16 C20 C21 109.72(15) . . ?
C16 C20 C22 109.29(15) . . ?
C22 C20 C21 112.36(15) . . ?
C23 C20 C16 112.18(15) . . ?
C23 C20 C21 105.98(16) . . ?
C23 C20 C22 107.30(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 C26 108.43(15) . . ?
C25 C24 C18 110.67(16) . . ?
C25 C24 C26 109.39(19) . . ?
C27 C24 C18 112.15(16) . . ?
C27 C24 C25 108.07(17) . . ?
C27 C24 C26 108.07(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 108.9 . . ?
N2 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 N2 113.36(14) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C30 C29 C28 120.29(16) . . ?
C34 C29 C28 118.77(16) . . ?
C34 C29 C30 120.91(16) . . ?
O2 C30 C29 119.56(15) . . ?
O2 C30 C31 121.37(15) . . ?
C29 C30 C31 119.06(16) . . ?
C30 C31 C35 122.04(15) . . ?
C32 C31 C30 117.30(16) . . ?
C32 C31 C35 120.64(16) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 C31 124.47(17) . . ?
C33 C32 H32 117.8 . . ?
C32 C33 C39 120.34(16) . . ?
C34 C33 C32 116.44(16) . . ?
C34 C33 C39 123.22(16) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.74(17) . . ?
C33 C34 H34 119.1 . . ?
C31 C35 C36 109.41(15) . . ?
C31 C35 C37 109.12(15) . . ?
C36 C35 C37 111.83(15) . . ?
C38 C35 C31 112.84(15) . . ?
C38 C35 C36 106.90(16) . . ?
C38 C35 C37 106.75(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C42 109.91(16) . . ?
C40 C39 C33 109.16(16) . . ?
C40 C39 C42 109.87(19) . . ?
C41 C39 C33 112.34(15) . . ?
C41 C39 C40 108.07(17) . . ?
C41 C39 C42 107.45(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.874

# start Validation Reply Form
_vrf_PLAT601_mun1077             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         32 Ang**3
RESPONSE: There was no evidence of additional solvent molecules based 
on examination of residual difference maps.
;
_vrf_PLAT906_mun1077             
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.437 Check 
RESPONSE: The last round of least squares gave a K value of 3.146.
These values are for the Fc/Fc(max) groups between 0.000 and 0.014.
These K values likely result from contributions of essentially unobserved 
reflections. For all other Fc/Fc(max) groups, K ranges from  0.900 to 1.103.
;
_vrf_PLAT910_mun1077             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
RESPONSE: These were likely obstructed by the beam stop.
;
_vrf_PLAT911_mun1077             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: This represents only a very small number of reflections compared 
with the total number that were collected, and may result from weak diffraction,
or partial obstruction by the beamstop.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mun1124
_database_code_depnum_ccdc_archive 'CCDC 1936692'
loop_
_audit_author_name
_audit_author_address
'Jennifer Murphy'
;Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H54 Al Cl N2 O2, 2(C7 H8)'
_chemical_formula_sum            'C48 H70 Al Cl N2 O2'
_chemical_formula_weight         769.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H70AlClN2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1378(4)
_cell_length_b                   24.9763(6)
_cell_length_c                   14.4263(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.413(3)
_cell_angle_gamma                90
_cell_volume                     4436.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.3740
_cell_measurement_theta_min      1.7960
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00   0.00  360
  2  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00  90.00  360
  3  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 180.00  360
  4  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108834000
_diffrn_orient_matrix_UB_12      -0.0010329000
_diffrn_orient_matrix_UB_13      0.0517097000
_diffrn_orient_matrix_UB_21      0.0554201000
_diffrn_orient_matrix_UB_22      -0.0054829000
_diffrn_orient_matrix_UB_23      0.0081377000
_diffrn_orient_matrix_UB_31      0.0113382000
_diffrn_orient_matrix_UB_32      0.0278430000
_diffrn_orient_matrix_UB_33      0.0035517000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6859
_reflns_number_total             8121
_reflns_odcompleteness_completeness 93.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+8.7248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.86812(7) 0.79986(4) 0.54985(6) 0.0247(2) Uani 1 1 d . . . . .
Al1 Al 0.70202(8) 0.77990(4) 0.44140(8) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.72478(19) 0.71065(9) 0.45047(17) 0.0222(6) Uani 1 1 d . . . . .
O2 O 0.64028(19) 0.81587(10) 0.51107(17) 0.0224(6) Uani 1 1 d . . . . .
N1 N 0.7413(2) 0.81487(12) 0.3282(2) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.5501(2) 0.76898(11) 0.3273(2) 0.0197(6) Uani 1 1 d . . . . .
C1 C 0.4705(3) 0.81154(14) 0.3292(3) 0.0219(8) Uani 1 1 d . . . . .
H1A H 0.498444 0.846669 0.317040 0.026 Uiso 1 1 calc R . . . .
H1B H 0.401044 0.804885 0.274638 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4492(3) 0.81432(13) 0.4245(3) 0.0211(8) Uani 1 1 d . . . . .
C3 C 0.3442(3) 0.81787(13) 0.4258(3) 0.0209(8) Uani 1 1 d . . . . .
H3 H 0.284783 0.814581 0.365357 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3235(3) 0.82608(14) 0.5128(3) 0.0230(8) Uani 1 1 d . . . . .
C5 C 0.4136(3) 0.83047(14) 0.5992(3) 0.0235(8) Uani 1 1 d . . . . .
H5 H 0.401141 0.836675 0.659390 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5206(3) 0.82636(13) 0.6032(3) 0.0201(8) Uani 1 1 d . . . . .
C7 C 0.5383(3) 0.81836(13) 0.5132(3) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.2065(3) 0.82853(15) 0.5126(3) 0.0261(8) Uani 1 1 d . . . . .
C9 C 0.1565(3) 0.77236(17) 0.4927(4) 0.0410(11) Uani 1 1 d . . . . .
H9A H 0.152921 0.760406 0.426891 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.083103 0.773317 0.495574 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.201489 0.747455 0.542741 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.1376(3) 0.86709(19) 0.4310(3) 0.0380(10) Uani 1 1 d . . . . .
H10A H 0.170017 0.902930 0.442810 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.063566 0.868685 0.432148 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.135701 0.854114 0.366297 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.2005(3) 0.84832(16) 0.6113(3) 0.0304(9) Uani 1 1 d . . . . .
H11A H 0.239358 0.823261 0.664047 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.124342 0.850505 0.606428 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.233992 0.883820 0.626393 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.6173(3) 0.83084(15) 0.7016(3) 0.0239(8) Uani 1 1 d . . . . .
C13 C 0.6914(3) 0.87833(15) 0.6988(3) 0.0268(9) Uani 1 1 d . . . . .
H13A H 0.721906 0.872317 0.646591 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.750461 0.881346 0.762748 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.648790 0.911479 0.685130 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.6835(3) 0.77863(15) 0.7221(3) 0.0289(9) Uani 1 1 d . . . . .
H14A H 0.635782 0.748467 0.722062 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.741744 0.780986 0.786658 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.715073 0.773175 0.670461 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.5789(3) 0.84010(16) 0.7892(3) 0.0293(9) Uani 1 1 d . . . . .
H15A H 0.537940 0.873688 0.779426 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.642003 0.842179 0.850446 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.532176 0.810348 0.793599 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.5022(3) 0.71598(14) 0.3364(3) 0.0229(8) Uani 1 1 d . . . . .
H16A H 0.431218 0.712481 0.282143 0.027 Uiso 1 1 calc R . . . .
H16B H 0.488304 0.715163 0.399586 0.027 Uiso 1 1 calc R . . . .
C17 C 0.5712(3) 0.66858(14) 0.3333(3) 0.0221(8) Uani 1 1 d . . . . .
C18 C 0.6807(3) 0.66718(14) 0.3954(2) 0.0192(8) Uani 1 1 d . . . . .
C19 C 0.7417(3) 0.62014(14) 0.4001(3) 0.0214(8) Uani 1 1 d . . . . .
C20 C 0.6894(3) 0.57686(15) 0.3424(3) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.729697 0.544861 0.346116 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5811(3) 0.57769(14) 0.2792(3) 0.0227(8) Uani 1 1 d . . . . .
C22 C 0.5233(3) 0.62463(14) 0.2765(2) 0.0211(8) Uani 1 1 d . . . . .
H22 H 0.449283 0.626566 0.234687 0.025 Uiso 1 1 calc R . . . .
C23 C 0.8589(3) 0.61520(14) 0.4748(3) 0.0239(8) Uani 1 1 d . . . . .
C24 C 0.8549(3) 0.61781(16) 0.5801(3) 0.0296(9) Uani 1 1 d . . . . .
H24A H 0.824010 0.652206 0.589547 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.928636 0.614330 0.628390 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.809636 0.588574 0.589278 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.9317(3) 0.66052(15) 0.4611(3) 0.0274(9) Uani 1 1 d . . . . .
H25A H 0.926829 0.661835 0.391775 0.041 Uiso 1 1 calc GR . . . .
H25B H 1.007123 0.653828 0.503402 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.907546 0.694772 0.479369 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.9127(3) 0.56254(16) 0.4641(3) 0.0330(9) Uani 1 1 d . . . . .
H26A H 0.870598 0.532512 0.475655 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.986677 0.561336 0.512535 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.915343 0.559947 0.397178 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.5234(3) 0.52993(14) 0.2146(3) 0.0249(8) Uani 1 1 d . . . . .
C28 C 0.5980(3) 0.48132(15) 0.2260(3) 0.0330(10) Uani 1 1 d . . . . .
H28A H 0.660282 0.491307 0.207114 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.557677 0.452292 0.183137 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.623863 0.469294 0.294980 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.4816(3) 0.54642(17) 0.1051(3) 0.0358(10) Uani 1 1 d . . . . .
H29A H 0.433508 0.577473 0.095949 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.441424 0.516567 0.064681 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.543310 0.555730 0.084934 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.4276(3) 0.51199(15) 0.2447(3) 0.0325(10) Uani 1 1 d . . . . .
H30A H 0.454379 0.501531 0.314591 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.391360 0.481396 0.204034 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.375912 0.541588 0.234792 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.5694(3) 0.77194(14) 0.2320(3) 0.0217(8) Uani 1 1 d . . . . .
H31A H 0.499607 0.776793 0.176804 0.026 Uiso 1 1 calc R . . . .
H31B H 0.603339 0.738355 0.220774 0.026 Uiso 1 1 calc R . . . .
C32 C 0.6435(3) 0.81875(14) 0.2365(3) 0.0229(8) Uani 1 1 d . . . . .
H32A H 0.665838 0.818523 0.177701 0.027 Uiso 1 1 calc R . . . .
H32B H 0.604701 0.852710 0.236656 0.027 Uiso 1 1 calc R . . . .
C33 C 0.7880(3) 0.86998(15) 0.3502(3) 0.0316(9) Uani 1 1 d . . . . .
H33A H 0.737132 0.893216 0.367395 0.047 Uiso 1 1 calc GR . . . .
H33B H 0.800351 0.884331 0.291779 0.047 Uiso 1 1 calc GR . . . .
H33C H 0.857055 0.868511 0.405776 0.047 Uiso 1 1 calc GR . . . .
C34 C 0.8237(3) 0.78014(16) 0.3085(3) 0.0262(8) Uani 1 1 d . . . . .
H34A H 0.889228 0.778485 0.367793 0.039 Uiso 1 1 calc GR . . . .
H34B H 0.842096 0.795086 0.253516 0.039 Uiso 1 1 calc GR . . . .
H34C H 0.794059 0.744014 0.291235 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.2457(4) 0.5587(2) 0.4789(4) 0.0666(17) Uani 1 1 d . . . . .
H35A H 0.195874 0.572190 0.510537 0.100 Uiso 1 1 calc GR . . . .
H35B H 0.264606 0.521392 0.498755 0.100 Uiso 1 1 calc GR . . . .
H35C H 0.210553 0.560528 0.406843 0.100 Uiso 1 1 calc GR . . . .
C36 C 0.3455(4) 0.59164(19) 0.5098(3) 0.0443(11) Uani 1 1 d . . . . .
C37 C 0.3475(4) 0.64291(18) 0.5480(3) 0.0447(12) Uani 1 1 d . . . . .
H37 H 0.283169 0.656774 0.554906 0.054 Uiso 1 1 calc R . . . .
C38 C 0.4388(4) 0.6740(2) 0.5759(4) 0.0508(13) Uani 1 1 d . . . . .
H38 H 0.436913 0.709312 0.599874 0.061 Uiso 1 1 calc R . . . .
C39 C 0.5344(4) 0.6537(2) 0.5689(3) 0.0500(13) Uani 1 1 d . . . . .
H39 H 0.599453 0.674209 0.590916 0.060 Uiso 1 1 calc R . . . .
C40 C 0.5332(4) 0.6040(2) 0.5300(4) 0.0550(13) Uani 1 1 d . . . . .
H40 H 0.597401 0.590322 0.522649 0.066 Uiso 1 1 calc R . . . .
C41 C 0.4411(4) 0.57310(18) 0.5014(3) 0.0434(11) Uani 1 1 d . . . . .
H41 H 0.442989 0.538350 0.475218 0.052 Uiso 1 1 calc R . . . .
C42 C 0.3517(3) 0.95061(17) 0.3122(3) 0.0383(10) Uani 1 1 d . . . . .
H42A H 0.342313 0.916101 0.277878 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.307005 0.977765 0.267170 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.329180 0.947298 0.369950 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.4691(3) 0.96696(16) 0.3453(3) 0.0318(9) Uani 1 1 d . . . . .
C44 C 0.5411(4) 0.95226(16) 0.4380(3) 0.0345(10) Uani 1 1 d . . . . .
H44 H 0.515913 0.930885 0.480046 0.041 Uiso 1 1 calc R . . . .
C45 C 0.6483(3) 0.96815(16) 0.4700(3) 0.0355(10) Uani 1 1 d . . . . .
H45 H 0.696177 0.957525 0.533419 0.043 Uiso 1 1 calc R . . . .
C46 C 0.6861(3) 0.99940(16) 0.4102(3) 0.0352(10) Uani 1 1 d . . . . .
H46 H 0.759784 1.010701 0.432489 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6167(3) 1.01404(17) 0.3184(3) 0.0384(10) Uani 1 1 d . . . . .
H47 H 0.642708 1.035406 0.276888 0.046 Uiso 1 1 calc R . . . .
C48 C 0.5091(4) 0.99800(17) 0.2855(3) 0.0363(10) Uani 1 1 d . . . . .
H48 H 0.462080 1.008281 0.221467 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.2532(13) . ?
Al1 O1 1.752(3) . ?
Al1 O2 1.745(3) . ?
Al1 N1 2.069(3) . ?
Al1 N2 2.116(3) . ?
O1 C18 1.351(4) . ?
O2 C7 1.352(4) . ?
N1 C32 1.491(4) . ?
N1 C33 1.495(5) . ?
N1 C34 1.490(5) . ?
N2 C1 1.498(4) . ?
N2 C16 1.491(4) . ?
N2 C31 1.483(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.405(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 C5 1.392(5) . ?
C4 C8 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.410(5) . ?
C6 C12 1.544(5) . ?
C8 C9 1.533(5) . ?
C8 C10 1.546(5) . ?
C8 C11 1.534(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.544(5) . ?
C12 C14 1.537(5) . ?
C12 C15 1.532(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.501(5) . ?
C17 C18 1.406(5) . ?
C17 C22 1.383(5) . ?
C18 C19 1.410(5) . ?
C19 C20 1.391(5) . ?
C19 C23 1.546(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(5) . ?
C21 C22 1.390(5) . ?
C21 C27 1.540(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.539(5) . ?
C23 C25 1.539(5) . ?
C23 C26 1.526(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(5) . ?
C27 C29 1.537(5) . ?
C27 C30 1.534(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.508(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.479(6) . ?
C36 C37 1.391(6) . ?
C36 C41 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(7) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.504(6) . ?
C43 C44 1.391(6) . ?
C43 C48 1.392(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(6) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Cl1 93.88(9) . . ?
O1 Al1 N1 113.11(12) . . ?
O1 Al1 N2 91.21(12) . . ?
O2 Al1 Cl1 91.05(9) . . ?
O2 Al1 O1 124.52(13) . . ?
O2 Al1 N1 122.09(13) . . ?
O2 Al1 N2 90.72(12) . . ?
N1 Al1 Cl1 90.40(9) . . ?
N1 Al1 N2 82.40(12) . . ?
N2 Al1 Cl1 172.39(10) . . ?
C18 O1 Al1 136.3(2) . . ?
C7 O2 Al1 134.4(2) . . ?
C32 N1 Al1 110.6(2) . . ?
C32 N1 C33 106.9(3) . . ?
C33 N1 Al1 114.7(2) . . ?
C34 N1 Al1 107.6(2) . . ?
C34 N1 C32 109.1(3) . . ?
C34 N1 C33 107.7(3) . . ?
C1 N2 Al1 111.6(2) . . ?
C16 N2 Al1 111.0(2) . . ?
C16 N2 C1 108.0(3) . . ?
C31 N2 Al1 107.1(2) . . ?
C31 N2 C1 109.1(3) . . ?
C31 N2 C16 109.9(3) . . ?
N2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 N2 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C7 119.9(3) . . ?
C7 C2 C1 118.4(3) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C4 C8 122.3(3) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.2(3) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C12 121.8(3) . . ?
C7 C6 C12 120.7(3) . . ?
O2 C7 C2 119.6(3) . . ?
O2 C7 C6 120.7(3) . . ?
C2 C7 C6 119.7(3) . . ?
C4 C8 C10 110.2(3) . . ?
C9 C8 C4 109.1(3) . . ?
C9 C8 C10 109.2(3) . . ?
C9 C8 C11 108.2(3) . . ?
C11 C8 C4 112.7(3) . . ?
C11 C8 C10 107.5(3) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 110.8(3) . . ?
C14 C12 C6 110.1(3) . . ?
C14 C12 C13 109.7(3) . . ?
C15 C12 C6 111.5(3) . . ?
C15 C12 C13 107.3(3) . . ?
C15 C12 C14 107.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 108.6 . . ?
N2 C16 H16B 108.6 . . ?
N2 C16 C17 114.8(3) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C18 C17 C16 119.7(3) . . ?
C22 C17 C16 119.3(3) . . ?
C22 C17 C18 120.7(3) . . ?
O1 C18 C17 119.2(3) . . ?
O1 C18 C19 121.5(3) . . ?
C17 C18 C19 119.3(3) . . ?
C18 C19 C23 120.7(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C23 121.3(3) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.9(3) . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C27 123.9(3) . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 C27 119.2(3) . . ?
C17 C22 C21 121.4(3) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C19 108.4(3) . . ?
C25 C23 C19 111.4(3) . . ?
C25 C23 C24 109.4(3) . . ?
C26 C23 C19 112.5(3) . . ?
C26 C23 C24 108.2(3) . . ?
C26 C23 C25 106.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C21 112.8(3) . . ?
C28 C27 C29 107.9(3) . . ?
C28 C27 C30 107.2(3) . . ?
C29 C27 C21 109.8(3) . . ?
C30 C27 C21 109.5(3) . . ?
C30 C27 C29 109.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 110.0 . . ?
N2 C31 H31B 110.0 . . ?
N2 C31 C32 108.4(3) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
N1 C32 C31 109.4(3) . . ?
N1 C32 H32A 109.8 . . ?
N1 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 121.6(5) . . ?
C41 C36 C35 121.6(5) . . ?
C41 C36 C37 116.8(4) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(4) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 C48 117.8(4) . . ?
C48 C43 C42 121.4(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.085
_oxdiff_exptl_absorpt_empirical_full_min 0.956

# start Validation Reply Form
_vrf_PLAT340_mun1124             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.006 Ang.  
RESPONSE: Crystals were of good quality but diffracted weakly.
In addition, it is an organometallic compound. The resulting bond 
precision is related to these effects. All metrics are reported 
with their associated standard uncertainties.
;
_vrf_PLAT906_mun1124             
;
PROBLEM: Large K Value in the Analysis of Variance ......     20.186 Check 
RESPONSE:The last round of least squares gave a K value of 17.429 for 
the Fc/Fc(max) groups between 0.000 and 0.009, and a K value of 3.128 
for the Fc/Fc(max) groups between 0.009 and 0.014. These K values 
likely result from contributions of essentially unobserved reflections. 
For all other Fc/Fc(max) groups, K ranged from 0.911 to 1.589.
;
# end Validation Reply Form

