# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1959215'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 Al Cl N2'
_chemical_formula_sum            'C16 H20 Al Cl N2'
_chemical_formula_weight         302.77

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   17.9517(6)
_cell_length_b                   22.8784(10)
_cell_length_c                   7.7265(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3173.32(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2761
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.265
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            12071
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2795
_reflns_number_gt                2111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.8497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.04367(11) 0.83793(10) 0.0426(3) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.09937(11) 0.94290(10) 0.1448(3) 0.0219(5) Uani 1 1 d . . . . .
C3 C -0.07189(12) 0.80523(10) -0.0958(3) 0.0254(5) Uani 1 1 d . . . . .
H3 H -0.038860 0.790024 -0.180615 0.031 Uiso 1 1 calc R U . . .
C4 C -0.14801(12) 0.79484(10) -0.1098(3) 0.0278(5) Uani 1 1 d . . . . .
H4 H -0.166408 0.772337 -0.203871 0.033 Uiso 1 1 calc R U . . .
C5 C -0.19734(12) 0.81690(10) 0.0117(3) 0.0254(5) Uani 1 1 d . . . . .
H5 H -0.249138 0.809310 0.000368 0.031 Uiso 1 1 calc R U . . .
C6 C -0.17173(11) 0.84988(10) 0.1494(3) 0.0235(5) Uani 1 1 d . . . . .
H6 H -0.204966 0.865643 0.232906 0.028 Uiso 1 1 calc R U . . .
C7 C -0.09540(11) 0.85899(9) 0.1605(3) 0.0199(5) Uani 1 1 d . . . . .
C8 C -0.07527(12) 0.86869(11) 0.4724(3) 0.0293(6) Uani 1 1 d . . . . .
H8A H -0.049353 0.891973 0.560251 0.044 Uiso 1 1 calc R U . . .
H8B H -0.129105 0.870641 0.492608 0.044 Uiso 1 1 calc R U . . .
H8C H -0.058708 0.827947 0.479718 0.044 Uiso 1 1 calc R U . . .
C9 C -0.07613(12) 0.95501(10) 0.2905(3) 0.0264(5) Uani 1 1 d . . . . .
H9A H -0.050380 0.975591 0.384239 0.040 Uiso 1 1 calc R U . . .
H9B H -0.059913 0.970844 0.178784 0.040 Uiso 1 1 calc R U . . .
H9C H -0.130026 0.960350 0.302873 0.040 Uiso 1 1 calc R U . . .
C10 C 0.10685(12) 1.00078(10) 0.1987(3) 0.0257(5) Uani 1 1 d . . . . .
H10 H 0.071044 1.017058 0.275303 0.031 Uiso 1 1 calc R U . . .
C11 C 0.16583(12) 1.03489(10) 0.1419(3) 0.0278(5) Uani 1 1 d . . . . .
H11 H 0.169952 1.074293 0.179492 0.033 Uiso 1 1 calc R U . . .
C12 C 0.21877(12) 1.01187(11) 0.0307(3) 0.0297(6) Uani 1 1 d . . . . .
H12 H 0.258996 1.035671 -0.006895 0.036 Uiso 1 1 calc R U . . .
C13 C 0.21385(12) 0.95467(11) -0.0263(3) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.249938 0.938467 -0.102371 0.033 Uiso 1 1 calc R U . . .
C14 C 0.15386(11) 0.92208(10) 0.0326(3) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.11315(13) 0.85816(11) -0.2004(3) 0.0306(6) Uani 1 1 d . . . . .
H15A H 0.102203 0.817443 -0.230402 0.046 Uiso 1 1 calc R U . . .
H15B H 0.068366 0.882001 -0.217045 0.046 Uiso 1 1 calc R U . . .
H15C H 0.153155 0.872833 -0.274965 0.046 Uiso 1 1 calc R U . . .
C16 C 0.19997(12) 0.82109(11) 0.0134(3) 0.0303(6) Uani 1 1 d . . . . .
H16A H 0.185610 0.781494 -0.021690 0.045 Uiso 1 1 calc R U . . .
H16B H 0.243072 0.833796 -0.054725 0.045 Uiso 1 1 calc R U . . .
H16C H 0.212947 0.821181 0.136601 0.045 Uiso 1 1 calc R U . . .
N1 N -0.05812(9) 0.89207(8) 0.2987(2) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.13698(9) 0.86152(8) -0.0168(2) 0.0222(4) Uani 1 1 d . . . . .
Al1 Al 0.04528(3) 0.86791(3) 0.16461(7) 0.01933(17) Uani 1 1 d . . . . .
Cl1 Cl 0.08895(3) 0.81076(3) 0.36495(7) 0.03022(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.387(3) . ?
C1 C3 1.400(3) . ?
C1 Al1 1.977(2) . ?
C2 C14 1.391(3) . ?
C2 C10 1.394(3) . ?
C2 Al1 1.977(2) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 N1 1.470(3) . ?
C8 N1 1.478(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.477(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 N2 1.469(3) . ?
C15 N2 1.484(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.479(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 Al1 2.1965(17) . ?
N2 Al1 2.1668(18) . ?
Al1 Cl1 2.1727(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C1 C3 116.42(19) . . ?
C7 C1 Al1 96.14(14) . . ?
C3 C1 Al1 147.35(16) . . ?
C14 C2 C10 116.33(19) . . ?
C14 C2 Al1 95.53(15) . . ?
C10 C2 Al1 148.00(16) . . ?
C4 C3 C1 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C1 C3 H3 119.8 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 117.2(2) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C1 C7 C6 124.60(19) . . ?
C1 C7 N1 110.56(17) . . ?
C6 C7 N1 124.84(19) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C2 C10 H10 119.5 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 117.0(2) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
C13 C14 C2 124.5(2) . . ?
C13 C14 N2 125.62(19) . . ?
C2 C14 N2 109.87(18) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 N1 C9 111.78(16) . . ?
C7 N1 C8 112.26(16) . . ?
C9 N1 C8 110.28(17) . . ?
C7 N1 Al1 84.98(11) . . ?
C9 N1 Al1 114.20(13) . . ?
C8 N1 Al1 120.89(14) . . ?
C14 N2 C16 113.03(16) . . ?
C14 N2 C15 110.89(17) . . ?
C16 N2 C15 109.79(17) . . ?
C14 N2 Al1 85.71(11) . . ?
C16 N2 Al1 121.40(14) . . ?
C15 N2 Al1 113.76(13) . . ?
C2 Al1 C1 131.36(9) . . ?
C2 Al1 N2 68.62(8) . . ?
C1 Al1 N2 106.36(8) . . ?
C2 Al1 Cl1 113.59(7) . . ?
C1 Al1 Cl1 114.98(7) . . ?
N2 Al1 Cl1 98.39(5) . . ?
C2 Al1 N1 103.49(8) . . ?
C1 Al1 N1 68.27(8) . . ?
N2 Al1 N1 164.59(7) . . ?
Cl1 Al1 N1 96.92(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8C Cl1 0.98 2.82 3.337(2) 113.5 . yes
C16 H16A Cl1 0.98 2.87 3.793(2) 157.4 7_575 yes
C16 H16C Cl1 0.98 2.85 3.377(2) 114.5 . yes

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1959218'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H56 Al N8 O2 P2, C24 H12 B Cl8'
_chemical_formula_sum            'C52 H68 Al B Cl8 N8 O2 P2'
_chemical_formula_weight         1220.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.7249(5)
_cell_length_b                   12.1252(4)
_cell_length_c                   36.2951(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.707(2)
_cell_angle_gamma                90
_cell_volume                     6033.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5663
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.334
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.487
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            86993
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11842
_reflns_number_gt                6959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1139P)²+6.9681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11842
_refine_ls_number_parameters     863
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7107(4) 1.0231(5) 0.37690(15) 0.0483(13) Uani 1 1 d . U . . .
C3 C 0.6440(4) 1.0695(5) 0.39979(15) 0.0471(13) Uani 1 1 d . U . . .
C4 C 0.5905(5) 1.1632(6) 0.38990(18) 0.0709(19) Uani 1 1 d . U . . .
H4 H 0.547786 1.195719 0.406649 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6005(5) 1.2085(6) 0.35516(19) 0.075(2) Uani 1 1 d . U . . .
H5 H 0.562759 1.271072 0.347766 0.090 Uiso 1 1 calc R U . . .
C6 C 0.6659(5) 1.1628(5) 0.33097(17) 0.0609(16) Uani 1 1 d . U . . .
H6 H 0.672441 1.193384 0.307118 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7195(4) 1.0743(5) 0.34207(17) 0.0557(15) Uani 1 1 d . U . . .
H7 H 0.765208 1.045068 0.325807 0.067 Uiso 1 1 calc R U . . .
C8 C 0.6938(5) 1.0712(5) 0.46449(16) 0.0638(17) Uani 1 1 d . . . . .
H8A H 0.686963 1.031522 0.487753 0.096 Uiso 1 1 calc R U . . .
H8B H 0.762623 1.072941 0.458511 0.096 Uiso 1 1 calc R U . . .
H8C H 0.669666 1.146787 0.466983 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5375(5) 1.0038(7) 0.4457(2) 0.089(2) Uani 1 1 d . . . . .
H9A H 0.500046 0.966061 0.425773 0.134 Uiso 1 1 calc R U . . .
H9B H 0.535363 0.960208 0.468384 0.134 Uiso 1 1 calc R U . . .
H9C H 0.509107 1.076714 0.449724 0.134 Uiso 1 1 calc R U . . .
C23 C 0.7134(5) 0.5583(6) 0.3456(2) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.724286 0.621223 0.329360 0.117 Uiso 1 1 calc R U . . .
H23B H 0.772739 0.543798 0.360887 0.117 Uiso 1 1 calc R U . . .
H23C H 0.696815 0.493057 0.330646 0.117 Uiso 1 1 calc R U . . .
C24 C 0.6116(8) 0.4987(6) 0.3936(3) 0.125(4) Uani 1 1 d . . . . .
H24A H 0.557400 0.520772 0.408661 0.188 Uiso 1 1 calc R U . . .
H24B H 0.593321 0.432347 0.379514 0.188 Uiso 1 1 calc R U . . .
H24C H 0.669246 0.483089 0.409754 0.188 Uiso 1 1 calc R U . . .
C25 C 0.5360(6) 0.6851(6) 0.29898(19) 0.083(2) Uani 1 1 d . . . . .
H25A H 0.555790 0.608392 0.303432 0.125 Uiso 1 1 calc R U . . .
H25B H 0.464827 0.688812 0.295345 0.125 Uiso 1 1 calc R U . . .
H25C H 0.566311 0.712652 0.276878 0.125 Uiso 1 1 calc R U . . .
C26 C 0.5392(5) 0.8680(5) 0.32534(17) 0.0647(17) Uani 1 1 d . . . . .
H26A H 0.561246 0.910734 0.347091 0.097 Uiso 1 1 calc R U . . .
H26B H 0.569560 0.897354 0.303487 0.097 Uiso 1 1 calc R U . . .
H26C H 0.468075 0.873514 0.321954 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4938(4) 0.7175(6) 0.43503(15) 0.0606(16) Uani 1 1 d . . . . .
H27A H 0.554637 0.752418 0.444161 0.091 Uiso 1 1 calc R U . . .
H27B H 0.438286 0.763012 0.441714 0.091 Uiso 1 1 calc R U . . .
H27C H 0.488305 0.644224 0.446125 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4054(4) 0.6551(6) 0.37767(19) 0.0678(18) Uani 1 1 d . . . . .
H28A H 0.411566 0.651342 0.350909 0.102 Uiso 1 1 calc R U . . .
H28B H 0.398010 0.580497 0.387515 0.102 Uiso 1 1 calc R U . . .
H28C H 0.347992 0.699285 0.383105 0.102 Uiso 1 1 calc R U . . .
C29 C 0.2614(3) 0.3766(4) 0.40189(12) 0.0305(10) Uani 1 1 d . U . . .
C30 C 0.2197(3) 0.4698(4) 0.41723(14) 0.0364(11) Uani 1 1 d . U . . .
H30 H 0.159778 0.497641 0.406869 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2642(4) 0.5221(4) 0.44717(14) 0.0403(12) Uani 1 1 d . U . . .
C32 C 0.3500(4) 0.4849(4) 0.46368(13) 0.0395(12) Uani 1 1 d . U . . .
H32 H 0.379262 0.520858 0.484661 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3916(3) 0.3934(4) 0.44856(12) 0.0340(11) Uani 1 1 d . U . . .
C34 C 0.3489(3) 0.3407(4) 0.41818(12) 0.0309(10) Uani 1 1 d . U . . .
H34 H 0.380229 0.278267 0.408248 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0922(3) 0.3250(3) 0.36363(13) 0.0294(10) Uani 1 1 d . U . . .
C36 C 0.0348(3) 0.3362(4) 0.33131(13) 0.0320(10) Uani 1 1 d . U . . .
H36 H 0.064965 0.346741 0.308552 0.038 Uiso 1 1 calc R U . . .
C37 C -0.0652(3) 0.3320(4) 0.33185(12) 0.0312(10) Uani 1 1 d . U . . .
C38 C -0.1139(3) 0.3166(4) 0.36358(13) 0.0340(11) Uani 1 1 d . U . . .
H38 H -0.183079 0.313631 0.363477 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0570(3) 0.3056(4) 0.39553(13) 0.0335(10) Uani 1 1 d . U . . .
C40 C 0.0426(3) 0.3091(4) 0.39608(13) 0.0314(10) Uani 1 1 d . U . . .
H40 H 0.078830 0.300695 0.418858 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2602(3) 0.3898(4) 0.33093(12) 0.0319(10) Uani 1 1 d . U . . .
C42 C 0.2183(4) 0.4840(4) 0.31538(15) 0.0452(13) Uani 1 1 d . U . . .
H42 H 0.157341 0.509244 0.323463 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2641(4) 0.5418(5) 0.28826(17) 0.0584(16) Uani 1 1 d . U . . .
C44 C 0.3517(4) 0.5103(5) 0.27533(15) 0.0489(14) Uani 1 1 d . U . . .
H44 H 0.381093 0.549267 0.256045 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3946(3) 0.4209(4) 0.29129(13) 0.0374(11) Uani 1 1 d . U . . .
C46 C 0.3518(3) 0.3617(4) 0.31856(12) 0.0324(10) Uani 1 1 d . U . . .
H46 H 0.385415 0.300119 0.329228 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2391(3) 0.1882(4) 0.36123(12) 0.0289(10) Uani 1 1 d . U . . .
C48 C 0.2495(3) 0.1379(4) 0.32717(13) 0.0317(10) Uani 1 1 d . U . . .
H48 H 0.241427 0.181127 0.305401 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2709(3) 0.0279(4) 0.32408(13) 0.0327(10) Uani 1 1 d . U . . .
C50 C 0.2811(3) -0.0397(4) 0.35462(13) 0.0355(11) Uani 1 1 d . U . . .
H50 H 0.297208 -0.115569 0.352524 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2668(3) 0.0086(4) 0.38835(13) 0.0325(10) Uani 1 1 d . U . . .
C52 C 0.2465(3) 0.1193(4) 0.39216(13) 0.0304(10) Uani 1 1 d . U . . .
H52 H 0.237436 0.148979 0.415974 0.036 Uiso 1 1 calc R U . . .
B1 B 0.2128(4) 0.3205(4) 0.36438(14) 0.0280(11) Uani 1 1 d . . . . .
N1 N 0.6382(3) 1.0162(4) 0.43559(13) 0.0532(12) Uani 1 1 d . . . . .
N6 N 0.6326(3) 0.5836(4) 0.36950(16) 0.0627(14) Uani 1 1 d . . . . .
N7 N 0.5670(3) 0.7523(4) 0.33054(13) 0.0558(13) Uani 1 1 d . . . . .
N8 N 0.4939(3) 0.7070(4) 0.39502(13) 0.0517(12) Uani 1 1 d . . . . .
P2 P 0.59376(10) 0.70666(11) 0.37335(4) 0.0424(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21012(12) 0.64003(12) 0.46463(5) 0.0656(5) Uani 1 1 d . . . . .
Cl2 Cl 0.50027(10) 0.34213(13) 0.46836(4) 0.0532(4) Uani 1 1 d . . . . .
Cl3 Cl -0.11579(9) 0.28767(13) 0.43670(4) 0.0514(4) Uani 1 1 d . . . . .
Cl4 Cl -0.13469(9) 0.35108(13) 0.29063(4) 0.0514(4) Uani 1 1 d . . . . .
Cl5 Cl 0.28741(11) -0.02954(12) 0.28090(4) 0.0548(4) Uani 1 1 d . . . . .
Cl6 Cl 0.27770(10) -0.07315(11) 0.42776(4) 0.0515(4) Uani 1 1 d . . . . .
Cl8 Cl 0.50867(10) 0.38099(13) 0.27681(4) 0.0552(4) Uani 1 1 d . . . . .
C2 C 0.8644(4) 0.8756(5) 0.43298(17) 0.0348(14) Uani 0.835(3) 1 d . U P A 1
C10 C 0.8948(5) 0.7864(6) 0.45570(18) 0.0400(15) Uani 0.835(3) 1 d . U P A 1
C11 C 0.9842(5) 0.7894(7) 0.47462(17) 0.0558(19) Uani 0.835(3) 1 d . U P A 1
H11 H 1.004468 0.728131 0.489380 0.067 Uiso 0.835(3) 1 calc R U P A 1
C12 C 1.0442(7) 0.8789(10) 0.4726(3) 0.060(3) Uani 0.835(3) 1 d . U P A 1
H12 H 1.106398 0.877953 0.485225 0.072 Uiso 0.835(3) 1 calc R U P A 1
C13 C 1.0167(6) 0.9676(9) 0.4530(2) 0.055(2) Uani 0.835(3) 1 d . U P A 1
H13 H 1.058098 1.030291 0.452394 0.066 Uiso 0.835(3) 1 calc R U P A 1
C14 C 0.9265(4) 0.9675(5) 0.43340(17) 0.0426(15) Uani 0.835(3) 1 d . U P A 1
H14 H 0.906764 1.031616 0.419970 0.051 Uiso 0.835(3) 1 calc R U P A 1
C15 C 0.8732(7) 0.5913(7) 0.4718(3) 0.084(3) Uani 0.835(3) 1 d . U P A 1
H15A H 0.823082 0.533672 0.471317 0.126 Uiso 0.835(3) 1 calc R U P A 1
H15B H 0.927022 0.568239 0.456761 0.126 Uiso 0.835(3) 1 calc R U P A 1
H15C H 0.897721 0.603450 0.497265 0.126 Uiso 0.835(3) 1 calc R U P A 1
C16 C 0.7432(5) 0.7199(7) 0.4767(2) 0.063(2) Uani 0.835(3) 1 d . U P A 1
H16A H 0.700882 0.654852 0.477026 0.095 Uiso 0.835(3) 1 calc R U P A 1
H16B H 0.762027 0.741309 0.502128 0.095 Uiso 0.835(3) 1 calc R U P A 1
H16C H 0.708049 0.780911 0.464376 0.095 Uiso 0.835(3) 1 calc R U P A 1
C17 C 0.9369(6) 0.6656(8) 0.2756(2) 0.060(2) Uani 0.835(3) 1 d . U P A 1
H17A H 0.994171 0.646379 0.291382 0.090 Uiso 0.835(3) 1 calc R U P A 1
H17B H 0.899488 0.598734 0.269400 0.090 Uiso 0.835(3) 1 calc R U P A 1
H17C H 0.957991 0.700071 0.252846 0.090 Uiso 0.835(3) 1 calc R U P A 1
C18 C 0.7877(6) 0.7774(8) 0.2739(2) 0.056(2) Uani 0.835(3) 1 d . U P A 1
H18A H 0.750762 0.828720 0.288768 0.084 Uiso 0.835(3) 1 calc R U P A 1
H18B H 0.805894 0.813991 0.251201 0.084 Uiso 0.835(3) 1 calc R U P A 1
H18C H 0.747391 0.712654 0.267755 0.084 Uiso 0.835(3) 1 calc R U P A 1
C19 C 1.0945(6) 0.7682(8) 0.3578(3) 0.098(4) Uani 0.835(3) 1 d . U P A 1
H19A H 1.107771 0.832492 0.342481 0.147 Uiso 0.835(3) 1 calc R U P A 1
H19B H 1.112373 0.785169 0.383687 0.147 Uiso 0.835(3) 1 calc R U P A 1
H19C H 1.133033 0.705302 0.349832 0.147 Uiso 0.835(3) 1 calc R U P A 1
C20 C 0.9679(7) 0.6475(7) 0.3761(3) 0.064(3) Uani 0.835(3) 1 d . U P A 1
H20A H 0.897805 0.633161 0.372561 0.096 Uiso 0.835(3) 1 calc R U P A 1
H20B H 1.004501 0.582841 0.368359 0.096 Uiso 0.835(3) 1 calc R U P A 1
H20C H 0.983840 0.662708 0.402215 0.096 Uiso 0.835(3) 1 calc R U P A 1
C21 C 0.9856(7) 1.0162(6) 0.3432(3) 0.080(3) Uani 0.835(3) 1 d . U P A 1
H21A H 0.966067 0.997515 0.368070 0.121 Uiso 0.835(3) 1 calc R U P A 1
H21B H 1.056234 1.028608 0.343675 0.121 Uiso 0.835(3) 1 calc R U P A 1
H21C H 0.951655 1.083305 0.334751 0.121 Uiso 0.835(3) 1 calc R U P A 1
C22 C 0.9874(10) 0.9506(10) 0.2827(2) 0.131(5) Uani 0.835(3) 1 d . U P A 1
H22A H 0.969727 0.888808 0.266360 0.196 Uiso 0.835(3) 1 calc R U P A 1
H22B H 0.953455 1.017365 0.273934 0.196 Uiso 0.835(3) 1 calc R U P A 1
H22C H 1.058035 0.962668 0.282859 0.196 Uiso 0.835(3) 1 calc R U P A 1
O1 O 0.8240(2) 0.8319(3) 0.35326(10) 0.0309(9) Uani 0.835(3) 1 d . . P A 1
O2 O 0.6630(3) 0.7837(3) 0.39285(12) 0.0370(10) Uani 0.835(3) 1 d . U P A 1
P1 P 0.91193(10) 0.81255(11) 0.33124(4) 0.0266(4) Uani 0.835(3) 1 d . . P A 1
N2 N 0.8308(5) 0.6941(5) 0.45687(16) 0.0516(15) Uani 0.835(3) 1 d . U P A 1
N3 N 0.8758(4) 0.7426(5) 0.29496(15) 0.0332(13) Uani 0.835(3) 1 d . U P A 1
N4 N 0.9937(3) 0.7418(4) 0.35425(13) 0.0362(11) Uani 0.835(3) 1 d . U P A 1
N5 N 0.9605(3) 0.9265(4) 0.31834(13) 0.0362(12) Uani 0.835(3) 1 d . . P A 1
Al1 Al 0.7619(2) 0.8794(3) 0.39350(7) 0.0254(6) Uani 0.835(3) 1 d . . P A 1
Cl7 Cl 0.20874(18) 0.6543(2) 0.26631(9) 0.0839(9) Uani 0.835(3) 1 d . . P A 1
C2' C 0.8684(14) 0.9101(18) 0.3384(5) 0.049(7) Uani 0.165(3) 1 d G U P A 2
C10' C 0.8983(15) 0.8391(16) 0.3111(6) 0.041(6) Uani 0.165(3) 1 d DG U P A 2
C11' C 0.9800(16) 0.8645(19) 0.2915(6) 0.059(7) Uani 0.165(3) 1 d G U P A 2
H11' H 1.000524 0.815934 0.272838 0.071 Uiso 0.165(3) 1 calc R U P A 2
C12' C 1.0318(17) 0.961(2) 0.2993(6) 0.077(7) Uani 0.165(3) 1 d G U P A 2
H12' H 1.087670 0.978261 0.285894 0.093 Uiso 0.165(3) 1 calc R U P A 2
C13' C 1.002(2) 1.0319(18) 0.3266(7) 0.069(7) Uani 0.165(3) 1 d G U P A 2
H13' H 1.037231 1.097842 0.331872 0.083 Uiso 0.165(3) 1 calc R U P A 2
C14' C 0.920(2) 1.0065(16) 0.3461(6) 0.056(7) Uani 0.165(3) 1 d G U P A 2
H14' H 0.899645 1.055097 0.364795 0.068 Uiso 0.165(3) 1 calc R U P A 2
C15' C 0.891(3) 0.663(3) 0.2805(11) 0.045(9) Uani 0.165(3) 1 d D U P A 2
H15D H 0.847842 0.600781 0.273625 0.068 Uiso 0.165(3) 1 calc R U P A 2
H15E H 0.914955 0.696488 0.258114 0.068 Uiso 0.165(3) 1 calc R U P A 2
H15F H 0.945741 0.636597 0.296195 0.068 Uiso 0.165(3) 1 calc R U P A 2
C16' C 0.7373(18) 0.770(3) 0.2818(13) 0.070(12) Uani 0.165(3) 1 d D U P A 2
H16D H 0.703251 0.825283 0.296180 0.104 Uiso 0.165(3) 1 calc R U P A 2
H16E H 0.746532 0.798673 0.256980 0.104 Uiso 0.165(3) 1 calc R U P A 2
H16F H 0.698389 0.702343 0.280157 0.104 Uiso 0.165(3) 1 calc R U P A 2
C17' C 0.956(3) 0.589(2) 0.4738(11) 0.058(9) Uani 0.165(3) 1 d D U P A 2
H17D H 0.985261 0.566025 0.450944 0.087 Uiso 0.165(3) 1 calc R U P A 2
H17E H 1.007038 0.605606 0.492583 0.087 Uiso 0.165(3) 1 calc R U P A 2
H17F H 0.914742 0.528801 0.482547 0.087 Uiso 0.165(3) 1 calc R U P A 2
C18' C 0.841(3) 0.741(3) 0.4953(9) 0.063(9) Uani 0.165(3) 1 d D U P A 2
H18D H 0.806055 0.805018 0.484854 0.095 Uiso 0.165(3) 1 calc R U P A 2
H18E H 0.794709 0.688943 0.505195 0.095 Uiso 0.165(3) 1 calc R U P A 2
H18F H 0.887005 0.765748 0.515231 0.095 Uiso 0.165(3) 1 calc R U P A 2
C19' C 1.003(3) 0.990(3) 0.4372(9) 0.036(8) Uani 0.165(3) 1 d D U P A 2
H19D H 0.951392 1.000808 0.418011 0.055 Uiso 0.165(3) 1 calc R U P A 2
H19E H 0.993684 1.041687 0.457528 0.055 Uiso 0.165(3) 1 calc R U P A 2
H19F H 1.066696 1.003460 0.426887 0.055 Uiso 0.165(3) 1 calc R U P A 2
C20' C 1.073(3) 0.848(4) 0.4801(12) 0.037(8) Uani 0.165(3) 1 d D U P A 2
H20D H 1.064530 0.771419 0.487561 0.055 Uiso 0.165(3) 1 calc R U P A 2
H20E H 1.137932 0.858526 0.470746 0.055 Uiso 0.165(3) 1 calc R U P A 2
H20F H 1.064920 0.896753 0.501387 0.055 Uiso 0.165(3) 1 calc R U P A 2
C21' C 0.935(3) 0.624(4) 0.3854(12) 0.061(12) Uani 0.165(3) 1 d D U P A 2
H21D H 0.887504 0.593609 0.401905 0.092 Uiso 0.165(3) 1 calc R U P A 2
H21E H 0.900528 0.659468 0.364245 0.092 Uiso 0.165(3) 1 calc R U P A 2
H21F H 0.976856 0.565339 0.376746 0.092 Uiso 0.165(3) 1 calc R U P A 2
C22' C 1.0700(19) 0.760(2) 0.3837(8) 0.034(7) Uani 0.165(3) 1 d D U P A 2
H22D H 1.106587 0.813555 0.399059 0.051 Uiso 0.165(3) 1 calc R U P A 2
H22E H 1.114719 0.703732 0.374943 0.051 Uiso 0.165(3) 1 calc R U P A 2
H22F H 1.038391 0.797861 0.362442 0.051 Uiso 0.165(3) 1 calc R U P A 2
O1' O 0.8390(17) 0.822(2) 0.4181(6) 0.051(6) Uani 0.165(3) 1 d . U P A 2
O2' O 0.6818(16) 0.7764(17) 0.3696(7) 0.041(5) Uani 0.165(3) 1 d . U P A 2
P1' P 0.9306(6) 0.7775(8) 0.4347(3) 0.041(2) Uani 0.165(3) 1 d . . P A 2
N2' N 0.8355(16) 0.745(2) 0.3006(7) 0.021(6) Uani 0.165(3) 1 d D U P A 2
N3' N 0.895(2) 0.688(2) 0.4667(7) 0.051(6) Uani 0.165(3) 1 d D U P A 2
N4' N 0.9993(19) 0.876(2) 0.4512(9) 0.054(8) Uani 0.165(3) 1 d D . P A 2
N5' N 0.9953(16) 0.707(2) 0.4055(6) 0.041(6) Uani 0.165(3) 1 d D U P A 2
Al1' Al 0.7689(12) 0.8803(14) 0.3782(3) 0.027(3) Uani 0.165(3) 1 d . . P A 2
Cl7' Cl 0.2008(10) 0.6853(8) 0.2883(3) 0.065(3) Uani 0.165(3) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.385(7) . ?
C1 C7 1.419(8) . ?
C1 Al1' 1.906(17) . ?
C1 Al1 1.962(6) . ?
C3 C4 1.390(8) . ?
C3 N1 1.457(7) . ?
C4 C5 1.388(9) . ?
C5 C6 1.399(9) . ?
C6 C7 1.352(8) . ?
C8 N1 1.432(7) . ?
C9 N1 1.455(7) . ?
C23 N6 1.472(8) . ?
C24 N6 1.391(8) . ?
C25 N7 1.454(8) . ?
C26 N7 1.464(8) . ?
C27 N8 1.458(7) . ?
C28 N8 1.482(7) . ?
C29 C34 1.384(6) . ?
C29 C30 1.394(6) . ?
C29 B1 1.636(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.372(7) . ?
C31 Cl1 1.744(5) . ?
C32 C33 1.375(7) . ?
C33 C34 1.382(6) . ?
C33 Cl2 1.739(5) . ?
C35 C36 1.389(6) . ?
C35 C40 1.401(6) . ?
C35 B1 1.654(6) . ?
C36 C37 1.375(6) . ?
C37 C38 1.371(6) . ?
C37 Cl4 1.751(5) . ?
C38 C39 1.373(6) . ?
C39 C40 1.367(6) . ?
C39 Cl3 1.745(5) . ?
C41 C42 1.387(7) . ?
C41 C46 1.398(6) . ?
C41 B1 1.636(7) . ?
C42 C43 1.384(7) . ?
C43 C44 1.366(8) . ?
C43 Cl7 1.737(6) . ?
C43 Cl7' 1.944(12) . ?
C44 C45 1.350(7) . ?
C45 C46 1.377(6) . ?
C45 Cl8 1.743(5) . ?
C47 C48 1.391(6) . ?
C47 C52 1.399(6) . ?
C47 B1 1.650(7) . ?
C48 C49 1.372(6) . ?
C49 C50 1.380(6) . ?
C49 Cl5 1.740(5) . ?
C50 C51 1.379(6) . ?
C51 C52 1.379(6) . ?
C51 Cl6 1.741(5) . ?
N6 P2 1.593(5) . ?
N7 P2 1.674(5) . ?
N8 P2 1.612(5) . ?
P2 O2' 1.49(2) . ?
P2 O2 1.488(4) . ?
C2 C14 1.403(9) . ?
C2 C10 1.411(9) . ?
C2 Al1 1.961(7) . ?
C10 C11 1.378(9) . ?
C10 N2 1.425(9) . ?
C11 C12 1.367(14) . ?
C12 C13 1.332(15) . ?
C13 C14 1.399(10) . ?
C15 N2 1.468(10) . ?
C16 N2 1.465(9) . ?
C17 N3 1.458(9) . ?
C18 N3 1.461(9) . ?
C19 N4 1.421(9) . ?
C20 N4 1.444(9) . ?
C21 N5 1.445(9) . ?
C22 N5 1.392(9) . ?
O1 P1 1.497(4) . ?
O1 Al1 1.819(4) . ?
O2 Al1 1.785(5) . ?
P1 N5 1.613(5) . ?
P1 N4 1.614(5) . ?
P1 N3 1.624(6) . ?
C2' C10' 1.3900 . ?
C2' C14' 1.3900 . ?
C2' Al1' 2.07(2) . ?
C10' C11' 1.3900 . ?
C10' N2' 1.47(3) . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C15' N2' 1.468(19) . ?
C16' N2' 1.512(18) . ?
C17' N3' 1.473(19) . ?
C18' N3' 1.457(19) . ?
C19' N4' 1.475(19) . ?
C20' N4' 1.458(19) . ?
C21' N5' 1.469(19) . ?
C22' N5' 1.472(18) . ?
O1' P1' 1.47(2) . ?
O1' Al1' 1.84(3) . ?
O2' Al1' 1.76(3) . ?
P1' N4' 1.62(3) . ?
P1' N5' 1.65(3) . ?
P1' N3' 1.68(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C7 116.3(5) . . ?
C3 C1 Al1' 130.0(6) . . ?
C7 C1 Al1' 111.5(6) . . ?
C3 C1 Al1 114.5(4) . . ?
C7 C1 Al1 128.2(4) . . ?
C1 C3 C4 122.2(5) . . ?
C1 C3 N1 114.8(5) . . ?
C4 C3 N1 122.9(5) . . ?
C3 C4 C5 119.0(6) . . ?
C4 C5 C6 120.5(6) . . ?
C7 C6 C5 118.9(6) . . ?
C6 C7 C1 123.0(6) . . ?
C34 C29 C30 116.7(4) . . ?
C34 C29 B1 122.4(4) . . ?
C30 C29 B1 120.7(4) . . ?
C31 C30 C29 120.9(5) . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 Cl1 118.8(4) . . ?
C30 C31 Cl1 119.0(4) . . ?
C31 C32 C33 117.1(4) . . ?
C32 C33 C34 121.5(5) . . ?
C32 C33 Cl2 119.2(4) . . ?
C34 C33 Cl2 119.2(4) . . ?
C33 C34 C29 121.5(4) . . ?
C36 C35 C40 116.4(4) . . ?
C36 C35 B1 123.0(4) . . ?
C40 C35 B1 120.5(4) . . ?
C37 C36 C35 120.8(4) . . ?
C38 C37 C36 122.9(4) . . ?
C38 C37 Cl4 117.9(3) . . ?
C36 C37 Cl4 119.1(4) . . ?
C37 C38 C39 116.3(4) . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 Cl3 119.6(4) . . ?
C38 C39 Cl3 117.9(4) . . ?
C39 C40 C35 121.2(4) . . ?
C42 C41 C46 115.6(4) . . ?
C42 C41 B1 123.6(4) . . ?
C46 C41 B1 120.6(4) . . ?
C41 C42 C43 120.9(5) . . ?
C44 C43 C42 122.7(5) . . ?
C44 C43 Cl7 115.8(4) . . ?
C42 C43 Cl7 121.3(5) . . ?
C44 C43 Cl7' 130.7(6) . . ?
C42 C43 Cl7' 103.5(5) . . ?
C45 C44 C43 116.8(5) . . ?
C44 C45 C46 122.3(5) . . ?
C44 C45 Cl8 118.2(4) . . ?
C46 C45 Cl8 119.4(4) . . ?
C45 C46 C41 121.6(4) . . ?
C48 C47 C52 116.4(4) . . ?
C48 C47 B1 121.3(4) . . ?
C52 C47 B1 122.2(4) . . ?
C49 C48 C47 122.0(4) . . ?
C48 C49 C50 121.7(4) . . ?
C48 C49 Cl5 120.0(4) . . ?
C50 C49 Cl5 118.3(4) . . ?
C51 C50 C49 116.6(4) . . ?
C50 C51 C52 122.7(4) . . ?
C50 C51 Cl6 118.5(4) . . ?
C52 C51 Cl6 118.8(4) . . ?
C51 C52 C47 120.5(4) . . ?
C29 B1 C41 104.1(3) . . ?
C29 B1 C47 112.3(4) . . ?
C41 B1 C47 110.6(4) . . ?
C29 B1 C35 111.6(4) . . ?
C41 B1 C35 113.8(4) . . ?
C47 B1 C35 104.7(3) . . ?
C8 N1 C3 113.4(5) . . ?
C8 N1 C9 110.0(5) . . ?
C3 N1 C9 111.3(5) . . ?
C24 N6 C23 113.7(6) . . ?
C24 N6 P2 123.9(5) . . ?
C23 N6 P2 120.7(4) . . ?
C25 N7 C26 111.8(5) . . ?
C25 N7 P2 126.1(4) . . ?
C26 N7 P2 118.8(4) . . ?
C27 N8 C28 114.9(4) . . ?
C27 N8 P2 121.8(4) . . ?
C28 N8 P2 119.4(4) . . ?
O2' P2 N6 104.4(8) . . ?
O2 P2 N6 114.9(3) . . ?
O2' P2 N8 139.2(9) . . ?
O2 P2 N8 107.8(2) . . ?
N6 P2 N8 109.9(2) . . ?
O2' P2 N7 82.6(9) . . ?
O2 P2 N7 109.9(2) . . ?
N6 P2 N7 106.7(3) . . ?
N8 P2 N7 107.3(2) . . ?
C14 C2 C10 116.1(6) . . ?
C14 C2 Al1 113.8(5) . . ?
C10 C2 Al1 128.8(5) . . ?
C11 C10 C2 120.2(7) . . ?
C11 C10 N2 122.8(7) . . ?
C2 C10 N2 117.0(6) . . ?
C12 C11 C10 121.2(8) . . ?
C13 C12 C11 120.9(9) . . ?
C12 C13 C14 119.5(9) . . ?
C2 C14 C13 121.9(7) . . ?
P1 O1 Al1 153.9(3) . . ?
P2 O2 Al1 152.0(3) . . ?
O1 P1 N5 112.0(2) . . ?
O1 P1 N4 111.4(2) . . ?
N5 P1 N4 108.6(3) . . ?
O1 P1 N3 106.9(3) . . ?
N5 P1 N3 109.1(3) . . ?
N4 P1 N3 108.7(3) . . ?
C10 N2 C16 111.6(6) . . ?
C10 N2 C15 116.3(6) . . ?
C16 N2 C15 108.7(6) . . ?
C17 N3 C18 114.4(6) . . ?
C17 N3 P1 124.4(5) . . ?
C18 N3 P1 119.1(5) . . ?
C19 N4 C20 113.0(6) . . ?
C19 N4 P1 125.3(5) . . ?
C20 N4 P1 121.5(5) . . ?
C22 N5 C21 110.8(6) . . ?
C22 N5 P1 125.5(5) . . ?
C21 N5 P1 123.6(5) . . ?
O2 Al1 O1 99.7(2) . . ?
O2 Al1 C2 120.9(3) . . ?
O1 Al1 C2 103.4(3) . . ?
O2 Al1 C1 108.2(3) . . ?
O1 Al1 C1 102.1(2) . . ?
C2 Al1 C1 118.6(3) . . ?
C10' C2' C14' 120.0 . . ?
C10' C2' Al1' 128.2(12) . . ?
C14' C2' Al1' 110.7(12) . . ?
C2' C10' C11' 120.0 . . ?
C2' C10' N2' 118.4(16) . . ?
C11' C10' N2' 121.2(16) . . ?
C12' C11' C10' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C13' C14' C2' 120.0 . . ?
P1' O1' Al1' 150.3(16) . . ?
P2 O2' Al1' 160.5(17) . . ?
O1' P1' N4' 110.7(16) . . ?
O1' P1' N5' 113.6(14) . . ?
N4' P1' N5' 107.3(13) . . ?
O1' P1' N3' 104.6(14) . . ?
N4' P1' N3' 114.0(16) . . ?
N5' P1' N3' 106.8(12) . . ?
C15' N2' C10' 110(2) . . ?
C15' N2' C16' 112.3(18) . . ?
C10' N2' C16' 118(2) . . ?
C18' N3' C17' 123(3) . . ?
C18' N3' P1' 112(2) . . ?
C17' N3' P1' 118(2) . . ?
C20' N4' C19' 115(3) . . ?
C20' N4' P1' 118(3) . . ?
C19' N4' P1' 126(3) . . ?
C22' N5' C21' 115(2) . . ?
C22' N5' P1' 122.0(19) . . ?
C21' N5' P1' 111(2) . . ?
O2' Al1' O1' 100.9(14) . . ?
O2' Al1' C1 111.5(11) . . ?
O1' Al1' C1 124.8(12) . . ?
O2' Al1' C2' 118.0(11) . . ?
O1' Al1' C2' 106.2(12) . . ?
C1 Al1' C2' 96.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C3 C4 -2.0(9) . . . . ?
Al1' C1 C3 C4 -163.4(8) . . . . ?
Al1 C1 C3 C4 -171.1(5) . . . . ?
C7 C1 C3 N1 -178.8(5) . . . . ?
Al1' C1 C3 N1 19.7(10) . . . . ?
Al1 C1 C3 N1 12.0(6) . . . . ?
C1 C3 C4 C5 3.4(10) . . . . ?
N1 C3 C4 C5 -180.0(6) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C1 2.0(10) . . . . ?
C3 C1 C7 C6 -0.8(9) . . . . ?
Al1' C1 C7 C6 164.1(7) . . . . ?
Al1 C1 C7 C6 166.6(5) . . . . ?
C34 C29 C30 C31 -0.3(7) . . . . ?
B1 C29 C30 C31 -175.2(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C29 C30 C31 Cl1 178.7(4) . . . . ?
C30 C31 C32 C33 1.3(7) . . . . ?
Cl1 C31 C32 C33 -178.4(3) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C31 C32 C33 Cl2 -179.8(3) . . . . ?
C32 C33 C34 C29 -0.9(7) . . . . ?
Cl2 C33 C34 C29 178.5(3) . . . . ?
C30 C29 C34 C33 1.2(6) . . . . ?
B1 C29 C34 C33 176.0(4) . . . . ?
C40 C35 C36 C37 0.3(6) . . . . ?
B1 C35 C36 C37 175.6(4) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C35 C36 C37 Cl4 177.9(3) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
Cl4 C37 C38 C39 -177.9(3) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C37 C38 C39 Cl3 179.1(3) . . . . ?
C38 C39 C40 C35 0.4(7) . . . . ?
Cl3 C39 C40 C35 -179.0(3) . . . . ?
C36 C35 C40 C39 -0.3(6) . . . . ?
B1 C35 C40 C39 -175.8(4) . . . . ?
C46 C41 C42 C43 2.8(7) . . . . ?
B1 C41 C42 C43 177.1(5) . . . . ?
C41 C42 C43 C44 0.0(9) . . . . ?
C41 C42 C43 Cl7 175.5(4) . . . . ?
C41 C42 C43 Cl7' -161.9(6) . . . . ?
C42 C43 C44 C45 -2.4(9) . . . . ?
Cl7 C43 C44 C45 -178.1(4) . . . . ?
Cl7' C43 C44 C45 154.2(6) . . . . ?
C43 C44 C45 C46 1.8(8) . . . . ?
C43 C44 C45 Cl8 -177.6(4) . . . . ?
C44 C45 C46 C41 1.1(7) . . . . ?
Cl8 C45 C46 C41 -179.5(4) . . . . ?
C42 C41 C46 C45 -3.3(7) . . . . ?
B1 C41 C46 C45 -177.8(4) . . . . ?
C52 C47 C48 C49 -3.4(6) . . . . ?
B1 C47 C48 C49 -179.7(4) . . . . ?
C47 C48 C49 C50 1.6(7) . . . . ?
C47 C48 C49 Cl5 -177.7(3) . . . . ?
C48 C49 C50 C51 1.2(7) . . . . ?
Cl5 C49 C50 C51 -179.5(3) . . . . ?
C49 C50 C51 C52 -2.1(6) . . . . ?
C49 C50 C51 Cl6 179.5(3) . . . . ?
C50 C51 C52 C47 0.3(7) . . . . ?
Cl6 C51 C52 C47 178.7(3) . . . . ?
C48 C47 C52 C51 2.5(6) . . . . ?
B1 C47 C52 C51 178.7(4) . . . . ?
C34 C29 B1 C41 -88.7(5) . . . . ?
C30 C29 B1 C41 85.9(5) . . . . ?
C34 C29 B1 C47 31.0(6) . . . . ?
C30 C29 B1 C47 -154.4(4) . . . . ?
C34 C29 B1 C35 148.2(4) . . . . ?
C30 C29 B1 C35 -37.2(6) . . . . ?
C42 C41 B1 C29 -90.4(5) . . . . ?
C46 C41 B1 C29 83.6(5) . . . . ?
C42 C41 B1 C47 148.7(4) . . . . ?
C46 C41 B1 C47 -37.2(5) . . . . ?
C42 C41 B1 C35 31.3(6) . . . . ?
C46 C41 B1 C35 -154.7(4) . . . . ?
C48 C47 B1 C29 -147.9(4) . . . . ?
C52 C47 B1 C29 36.0(6) . . . . ?
C48 C47 B1 C41 -32.1(5) . . . . ?
C52 C47 B1 C41 151.8(4) . . . . ?
C48 C47 B1 C35 90.8(5) . . . . ?
C52 C47 B1 C35 -85.2(5) . . . . ?
C36 C35 B1 C29 147.2(4) . . . . ?
C40 C35 B1 C29 -37.8(5) . . . . ?
C36 C35 B1 C41 29.7(6) . . . . ?
C40 C35 B1 C41 -155.2(4) . . . . ?
C36 C35 B1 C47 -91.1(5) . . . . ?
C40 C35 B1 C47 84.0(5) . . . . ?
C1 C3 N1 C8 98.2(6) . . . . ?
C4 C3 N1 C8 -78.7(7) . . . . ?
C1 C3 N1 C9 -137.2(6) . . . . ?
C4 C3 N1 C9 46.0(8) . . . . ?
C24 N6 P2 O2' 131.6(12) . . . . ?
C23 N6 P2 O2' -32.7(11) . . . . ?
C24 N6 P2 O2 95.8(7) . . . . ?
C23 N6 P2 O2 -68.4(6) . . . . ?
C24 N6 P2 N8 -25.9(8) . . . . ?
C23 N6 P2 N8 169.8(5) . . . . ?
C24 N6 P2 N7 -142.0(7) . . . . ?
C23 N6 P2 N7 53.7(6) . . . . ?
C27 N8 P2 O2' -55.0(14) . . . . ?
C28 N8 P2 O2' 148.4(14) . . . . ?
C27 N8 P2 O2 -35.5(5) . . . . ?
C28 N8 P2 O2 167.9(4) . . . . ?
C27 N8 P2 N6 90.4(5) . . . . ?
C28 N8 P2 N6 -66.2(5) . . . . ?
C27 N8 P2 N7 -153.8(5) . . . . ?
C28 N8 P2 N7 49.5(5) . . . . ?
C25 N7 P2 O2' 131.7(10) . . . . ?
C26 N7 P2 O2' -70.8(9) . . . . ?
C25 N7 P2 O2 154.1(5) . . . . ?
C26 N7 P2 O2 -48.4(5) . . . . ?
C25 N7 P2 N6 28.9(6) . . . . ?
C26 N7 P2 N6 -173.6(4) . . . . ?
C25 N7 P2 N8 -88.9(6) . . . . ?
C26 N7 P2 N8 68.6(5) . . . . ?
C14 C2 C10 C11 -4.6(9) . . . . ?
Al1 C2 C10 C11 161.8(5) . . . . ?
C14 C2 C10 N2 177.4(5) . . . . ?
Al1 C2 C10 N2 -16.2(9) . . . . ?
C2 C10 C11 C12 1.4(10) . . . . ?
N2 C10 C11 C12 179.3(7) . . . . ?
C10 C11 C12 C13 2.0(13) . . . . ?
C11 C12 C13 C14 -2.1(13) . . . . ?
C10 C2 C14 C13 4.6(9) . . . . ?
Al1 C2 C14 C13 -163.8(5) . . . . ?
C12 C13 C14 C2 -1.4(11) . . . . ?
N6 P2 O2 Al1 87.4(7) . . . . ?
N8 P2 O2 Al1 -149.7(6) . . . . ?
N7 P2 O2 Al1 -33.0(7) . . . . ?
Al1 O1 P1 N5 -66.9(7) . . . . ?
Al1 O1 P1 N4 55.0(7) . . . . ?
Al1 O1 P1 N3 173.6(6) . . . . ?
C11 C10 N2 C16 111.1(7) . . . . ?
C2 C10 N2 C16 -71.0(7) . . . . ?
C11 C10 N2 C15 -14.4(10) . . . . ?
C2 C10 N2 C15 163.6(6) . . . . ?
O1 P1 N3 C17 -151.0(6) . . . . ?
N5 P1 N3 C17 87.7(6) . . . . ?
N4 P1 N3 C17 -30.5(7) . . . . ?
O1 P1 N3 C18 46.4(6) . . . . ?
N5 P1 N3 C18 -74.9(6) . . . . ?
N4 P1 N3 C18 166.8(5) . . . . ?
O1 P1 N4 C19 -132.2(7) . . . . ?
N5 P1 N4 C19 -8.4(8) . . . . ?
N3 P1 N4 C19 110.2(7) . . . . ?
O1 P1 N4 C20 42.5(6) . . . . ?
N5 P1 N4 C20 166.4(6) . . . . ?
N3 P1 N4 C20 -75.1(6) . . . . ?
O1 P1 N5 C22 -131.6(8) . . . . ?
N4 P1 N5 C22 104.9(9) . . . . ?
N3 P1 N5 C22 -13.4(9) . . . . ?
O1 P1 N5 C21 51.2(7) . . . . ?
N4 P1 N5 C21 -72.4(6) . . . . ?
N3 P1 N5 C21 169.4(6) . . . . ?
P2 O2 Al1 O1 -25.9(7) . . . . ?
P2 O2 Al1 C2 -138.1(6) . . . . ?
P2 O2 Al1 C1 80.3(7) . . . . ?
P1 O1 Al1 O2 -149.0(6) . . . . ?
P1 O1 Al1 C2 -23.9(7) . . . . ?
P1 O1 Al1 C1 99.8(6) . . . . ?
C14' C2' C10' C11' 0.0 . . . . ?
Al1' C2' C10' C11' -166.8(19) . . . . ?
C14' C2' C10' N2' -173(2) . . . . ?
Al1' C2' C10' N2' 21(2) . . . . ?
C2' C10' C11' C12' 0.0 . . . . ?
N2' C10' C11' C12' 173(2) . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C2' 0.0 . . . . ?
C10' C2' C14' C13' 0.0 . . . . ?
Al1' C2' C14' C13' 168.9(17) . . . . ?
N6 P2 O2' Al1' -135(5) . . . . ?
N8 P2 O2' Al1' 12(6) . . . . ?
N7 P2 O2' Al1' 120(5) . . . . ?
Al1' O1' P1' N4' 87(4) . . . . ?
Al1' O1' P1' N5' -34(5) . . . . ?
Al1' O1' P1' N3' -150(4) . . . . ?
C2' C10' N2' C15' -163(2) . . . . ?
C11' C10' N2' C15' 25(3) . . . . ?
C2' C10' N2' C16' 67(3) . . . . ?
C11' C10' N2' C16' -106(3) . . . . ?
O1' P1' N3' C18' -62(3) . . . . ?
N4' P1' N3' C18' 59(3) . . . . ?
N5' P1' N3' C18' 177(3) . . . . ?
O1' P1' N3' C17' 147(3) . . . . ?
N4' P1' N3' C17' -92(3) . . . . ?
N5' P1' N3' C17' 26(3) . . . . ?
O1' P1' N4' C20' 157(3) . . . . ?
N5' P1' N4' C20' -78(3) . . . . ?
N3' P1' N4' C20' 40(3) . . . . ?
O1' P1' N4' C19' -30(4) . . . . ?
N5' P1' N4' C19' 94(3) . . . . ?
N3' P1' N4' C19' -148(3) . . . . ?
O1' P1' N5' C22' 91(3) . . . . ?
N4' P1' N5' C22' -32(3) . . . . ?
N3' P1' N5' C22' -154(2) . . . . ?
O1' P1' N5' C21' -50(3) . . . . ?
N4' P1' N5' C21' -173(3) . . . . ?
N3' P1' N5' C21' 65(3) . . . . ?
P2 O2' Al1' O1' 77(5) . . . . ?
P2 O2' Al1' C1 -57(5) . . . . ?
P2 O2' Al1' C2' -167(4) . . . . ?
P1' O1' Al1' O2' 115(4) . . . . ?
P1' O1' Al1' C1 -119(4) . . . . ?
P1' O1' Al1' C2' -8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl2 0.95 2.95 3.832(6) 154.1 1_565 yes
C23 H23A N2'^b 0.98 2.42 3.30(3) 149.6 . yes
C24 H24A N8 0.98 2.46 3.000(9) 114.2 . yes
C25 H25A N6 0.98 2.59 3.083(9) 111.1 . yes
C25 H25A Cl8 0.98 2.98 3.789(7) 140.3 . yes
C25 H25C Cl8 0.98 2.97 3.664(8) 128.6 2_655 yes
C27 H27A O2^a 0.98 2.47 2.953(7) 110.2 . yes
C28 H28A N7 0.98 2.60 3.098(7) 111.8 . yes
C32 H32 Cl2 0.95 2.85 3.772(5) 163.3 3_666 yes
C16^a H16C^a O2^a 0.98 2.64 3.281(8) 123.2 . yes
C17^a H17A^a N4^a 0.98 2.56 3.067(10) 112.3 . yes
C19^a H19A^a N5^a 0.98 2.45 2.979(10) 113.7 . yes
C22^a H22A^a N3^a 0.98 2.45 2.995(11) 114.6 . yes
C16'^b H16D^b N7 0.98 2.46 3.00(5) 114.6 . yes
C17'^b H17D^b N5'^b 0.98 2.39 2.94(4) 115.1 . yes
C18'^b H18D^b O1'^b 0.98 2.50 2.97(4) 109.4 . yes
C20'^b H20D^b Cl1 0.98 2.72 3.22(4) 112.2 1_655 yes
C20'^b H20D^b Cl3 0.98 2.90 3.47(4) 118.2 3_666 yes
C20'^b H20D^b N3'^b 0.98 2.62 3.14(6) 113.7 . yes
C20'^b H20E^b Cl6 0.98 2.66 3.60(5) 159.6 1_665 yes
C21'^b H21D^b N3'^b 0.98 2.61 3.12(5) 112.6 . yes
C21'^b H21E^b N2'^b 0.98 2.65 3.62(5) 169.8 . yes
C22'^b H22D^b Cl6 0.98 2.87 3.79(3) 155.8 1_665 yes

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1959217'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C24 H12 B Cl8), 2(C24 H36 Al N2 O2), C4 H8 O'
_chemical_formula_sum            'C100 H104 Al2 B2 Cl16 N4 O5'
_chemical_formula_weight         2084.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
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'

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

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

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

_cell_length_a                   18.379(2)
_cell_length_b                   12.3001(13)
_cell_length_c                   23.496(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.870(4)
_cell_angle_gamma                90
_cell_volume                     4995.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.385
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            68931
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8802
_reflns_number_gt                6345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+4.0272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8802
_refine_ls_number_parameters     604
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15635(18) 0.3163(2) 0.24724(14) 0.0289(7) Uani 1 1 d . . . . .
C7 C 0.14636(17) 0.2646(2) 0.19216(14) 0.0280(7) Uani 1 1 d . . . . .
C6 C 0.0992(2) 0.3043(3) 0.13666(15) 0.0387(8) Uani 1 1 d . . . . .
H6 H 0.093925 0.266537 0.100209 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0599(2) 0.4007(3) 0.13594(16) 0.0434(9) Uani 1 1 d . . . . .
H5 H 0.027609 0.430312 0.098553 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0676(2) 0.4538(3) 0.18938(16) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.040863 0.520225 0.188470 0.049 Uiso 1 1 calc R U . . .
C3 C 0.11434(19) 0.4111(3) 0.24474(15) 0.0359(8) Uani 1 1 d . . . . .
H3 H 0.117449 0.447370 0.281197 0.043 Uiso 1 1 calc R U . . .
C9 C 0.14676(19) 0.0684(3) 0.18770(15) 0.0373(8) Uani 1 1 d . . . . .
H9A H 0.180358 0.004601 0.193195 0.056 Uiso 1 1 calc R U . . .
H9B H 0.117776 0.064441 0.215777 0.056 Uiso 1 1 calc R U . . .
H9C H 0.110490 0.070178 0.146006 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2426(2) 0.1664(3) 0.16136(15) 0.0372(8) Uani 1 1 d . . . . .
H8A H 0.273356 0.099500 0.168838 0.056 Uiso 1 1 calc R U . . .
H8B H 0.209379 0.169174 0.118759 0.056 Uiso 1 1 calc R U . . .
H8C H 0.277239 0.229483 0.170715 0.056 Uiso 1 1 calc R U . . .
C2 C 0.35407(18) 0.2134(3) 0.30122(13) 0.0301(7) Uani 1 1 d . . . . .
C10 C 0.37926(19) 0.3144(3) 0.28943(14) 0.0337(8) Uani 1 1 d . . . . .
C11 C 0.4484(2) 0.3309(3) 0.27940(16) 0.0485(10) Uani 1 1 d . . . . .
H11 H 0.463442 0.401672 0.271505 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4948(2) 0.2424(4) 0.28115(18) 0.0545(11) Uani 1 1 d . . . . .
H12 H 0.542531 0.251719 0.274375 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4726(2) 0.1405(4) 0.29262(16) 0.0495(10) Uani 1 1 d . . . . .
H13 H 0.505094 0.079804 0.293947 0.059 Uiso 1 1 calc R U . . .
C14 C 0.40303(19) 0.1256(3) 0.30227(14) 0.0386(8) Uani 1 1 d . . . . .
H14 H 0.388209 0.054463 0.309743 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3593(2) 0.4765(3) 0.34039(16) 0.0491(10) Uani 1 1 d . . . . .
H15A H 0.321699 0.533695 0.339299 0.074 Uiso 1 1 calc R U . . .
H15B H 0.372481 0.436849 0.378744 0.074 Uiso 1 1 calc R U . . .
H15C H 0.406130 0.509402 0.336859 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2983(2) 0.4639(3) 0.23262(16) 0.0500(10) Uani 1 1 d . . . . .
H16A H 0.262492 0.520796 0.235776 0.075 Uiso 1 1 calc R U . . .
H16B H 0.342653 0.497441 0.225276 0.075 Uiso 1 1 calc R U . . .
H16C H 0.271637 0.415162 0.199018 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2204(2) 0.3840(3) 0.39828(15) 0.0390(8) Uani 1 1 d . . . . .
H17A H 0.165391 0.363404 0.388043 0.047 Uiso 1 1 calc R U . . .
H17B H 0.223405 0.452950 0.377433 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2590(2) 0.3957(3) 0.46606(16) 0.0500(10) Uani 1 1 d . . . . .
H18A H 0.266513 0.473402 0.477623 0.060 Uiso 1 1 calc R U . . .
H18B H 0.227132 0.361493 0.487678 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3347(2) 0.3395(3) 0.48081(15) 0.0456(9) Uani 1 1 d . . . . .
H19A H 0.351739 0.309854 0.522455 0.055 Uiso 1 1 calc R U . . .
H19B H 0.374920 0.389557 0.476895 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3190(2) 0.2504(3) 0.43521(14) 0.0396(9) Uani 1 1 d . . . . .
H20A H 0.366926 0.228353 0.428035 0.048 Uiso 1 1 calc R U . . .
H20B H 0.296602 0.186231 0.448609 0.048 Uiso 1 1 calc R U . . .
C21 C 0.25966(18) 0.0094(2) 0.34482(14) 0.0315(7) Uani 1 1 d . . . . .
H21A H 0.313827 0.025724 0.369920 0.038 Uiso 1 1 calc R U . . .
H21B H 0.259523 -0.031221 0.308409 0.038 Uiso 1 1 calc R U . . .
C22 C 0.21986(19) -0.0547(3) 0.38033(15) 0.0355(8) Uani 1 1 d . . . . .
H22A H 0.240398 -0.035543 0.423828 0.043 Uiso 1 1 calc R U . . .
H22B H 0.225968 -0.133833 0.375807 0.043 Uiso 1 1 calc R U . . .
C23 C 0.13579(19) -0.0204(3) 0.35197(15) 0.0354(8) Uani 1 1 d . . . . .
H23A H 0.110344 -0.058728 0.313220 0.042 Uiso 1 1 calc R U . . .
H23B H 0.106464 -0.034367 0.379628 0.042 Uiso 1 1 calc R U . . .
C24 C 0.14280(19) 0.0997(3) 0.34216(15) 0.0352(8) Uani 1 1 d . . . . .
H24A H 0.097700 0.126370 0.308270 0.042 Uiso 1 1 calc R U . . .
H24B H 0.146544 0.141269 0.379130 0.042 Uiso 1 1 calc R U . . .
C25 C 0.15953(16) 0.6701(2) 0.50670(12) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.13510(17) 0.7005(2) 0.44583(13) 0.0234(7) Uani 1 1 d . . . . .
H26 H 0.150489 0.768983 0.435070 0.028 Uiso 1 1 calc R U . . .
C27 C 0.08936(17) 0.6336(2) 0.40118(12) 0.0237(7) Uani 1 1 d . . . . .
C28 C 0.06545(16) 0.5328(2) 0.41346(13) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.033809 0.487021 0.382282 0.028 Uiso 1 1 calc R U . . .
C29 C 0.08994(17) 0.5020(2) 0.47345(13) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.13522(16) 0.5682(2) 0.51889(13) 0.0227(6) Uani 1 1 d . . . . .
H30 H 0.150303 0.543716 0.559618 0.027 Uiso 1 1 calc R U . . .
C31 C 0.30528(17) 0.6821(2) 0.56268(12) 0.0237(7) Uani 1 1 d . . . . .
C32 C 0.34199(18) 0.7116(2) 0.52168(14) 0.0283(7) Uani 1 1 d . . . . .
H32 H 0.323508 0.772444 0.495927 0.034 Uiso 1 1 calc R U . . .
C33 C 0.40453(18) 0.6538(3) 0.51796(14) 0.0310(7) Uani 1 1 d . . . . .
C34 C 0.43504(18) 0.5661(3) 0.55479(13) 0.0304(7) Uani 1 1 d . . . . .
H34 H 0.478852 0.527889 0.552473 0.036 Uiso 1 1 calc R U . . .
C35 C 0.39913(17) 0.5366(2) 0.59506(13) 0.0272(7) Uani 1 1 d . . . . .
C36 C 0.33573(17) 0.5915(2) 0.59897(13) 0.0246(7) Uani 1 1 d . . . . .
H36 H 0.312106 0.567254 0.626923 0.030 Uiso 1 1 calc R U . . .
C37 C 0.20794(17) 0.7294(2) 0.62514(12) 0.0217(6) Uani 1 1 d . . . . .
C38 C 0.26885(18) 0.7350(2) 0.68051(13) 0.0257(7) Uani 1 1 d . . . . .
H38 H 0.320608 0.739152 0.680844 0.031 Uiso 1 1 calc R U . . .
C39 C 0.25480(18) 0.7345(2) 0.73466(13) 0.0265(7) Uani 1 1 d . . . . .
C40 C 0.18132(18) 0.7316(2) 0.73718(13) 0.0265(7) Uani 1 1 d . . . . .
H40 H 0.172139 0.732856 0.774595 0.032 Uiso 1 1 calc R U . . .
C41 C 0.12132(17) 0.7266(2) 0.68237(13) 0.0241(7) Uani 1 1 d . . . . .
C42 C 0.13333(17) 0.7253(2) 0.62772(13) 0.0224(6) Uani 1 1 d . . . . .
H42 H 0.090226 0.721600 0.591246 0.027 Uiso 1 1 calc R U . . .
C43 C 0.22131(17) 0.8697(2) 0.54831(12) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.28725(19) 0.9341(2) 0.57403(13) 0.0295(7) Uani 1 1 d . . . . .
H44 H 0.335640 0.900315 0.594301 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2827(2) 1.0463(3) 0.57024(14) 0.0336(8) Uani 1 1 d . . . . .
C46 C 0.2149(2) 1.1002(2) 0.53983(14) 0.0324(8) Uani 1 1 d . . . . .
H46 H 0.212748 1.177169 0.536604 0.039 Uiso 1 1 calc R U . . .
C47 C 0.15026(19) 1.0365(2) 0.51436(13) 0.0284(7) Uani 1 1 d . . . . .
C48 C 0.15225(18) 0.9243(2) 0.51870(12) 0.0240(7) Uani 1 1 d . . . . .
H48 H 0.105938 0.883914 0.501265 0.029 Uiso 1 1 calc R U . . .
B1 B 0.22334(19) 0.7390(3) 0.56064(15) 0.0214(7) Uani 1 1 d . . . . .
N1 N 0.19444(15) 0.1680(2) 0.19991(11) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.32562(16) 0.4010(2) 0.28984(12) 0.0384(7) Uani 1 1 d . . . . .
O1 O 0.26363(12) 0.29808(17) 0.38087(9) 0.0308(5) Uani 1 1 d . . . . .
O2 O 0.21406(12) 0.10994(16) 0.32784(9) 0.0284(5) Uani 1 1 d . . . . .
Al1 Al 0.24810(5) 0.24152(7) 0.30056(4) 0.0261(2) Uani 1 1 d . . . . .
Cl1 Cl 0.06114(5) 0.67553(7) 0.32557(3) 0.0356(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06460(5) 0.37324(6) 0.49136(4) 0.0368(2) Uani 1 1 d . . . . .
Cl3 Cl 0.44625(6) 0.68963(9) 0.46375(4) 0.0524(3) Uani 1 1 d . . . . .
Cl4 Cl 0.43289(5) 0.42278(6) 0.64108(4) 0.0378(2) Uani 1 1 d . . . . .
Cl5 Cl 0.33316(5) 0.73782(7) 0.80277(3) 0.0412(2) Uani 1 1 d . . . . .
Cl6 Cl 0.02681(5) 0.71869(7) 0.68383(4) 0.0365(2) Uani 1 1 d . . . . .
Cl7 Cl 0.36517(6) 1.12408(7) 0.60583(5) 0.0518(3) Uani 1 1 d . . . . .
Cl8 Cl 0.06275(5) 1.10104(6) 0.47483(4) 0.0398(2) Uani 1 1 d . . . . .
O3 O 0.4340(3) 1.0478(6) 0.4455(3) 0.0709(17) Uani 0.5 1 d D U P A -1
C49 C 0.4287(8) 0.9777(16) 0.4903(8) 0.076(4) Uani 0.5 1 d D U P A -1
H49A H 0.417617 0.902787 0.474287 0.092 Uiso 0.5 1 calc R U P A -1
H49B H 0.386604 1.001116 0.504931 0.092 Uiso 0.5 1 calc R U P A -1
C50 C 0.5079(6) 0.9820(13) 0.5425(6) 0.089(4) Uani 0.5 1 d D U P A -1
H50A H 0.511475 1.045166 0.569486 0.106 Uiso 0.5 1 calc R U P A -1
H50B H 0.518388 0.914273 0.566754 0.106 Uiso 0.5 1 calc R U P A -1
C51 C 0.5618(7) 0.9942(16) 0.5049(7) 0.070(4) Uani 0.5 1 d D U P A -1
H51A H 0.578166 0.922370 0.494648 0.084 Uiso 0.5 1 calc R U P A -1
H51B H 0.608287 1.037419 0.527007 0.084 Uiso 0.5 1 calc R U P A -1
C52 C 0.5102(6) 1.0550(11) 0.4471(6) 0.077(3) Uani 0.5 1 d D U P A -1
H52A H 0.526128 1.132118 0.448499 0.093 Uiso 0.5 1 calc R U P A -1
H52B H 0.515544 1.021093 0.410498 0.093 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.389(4) . ?
C1 C7 1.397(4) . ?
C1 Al1 1.955(3) . ?
C7 C6 1.387(4) . ?
C7 N1 1.454(4) . ?
C6 C5 1.385(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.379(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.395(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C9 N1 1.477(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 N1 1.466(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 C10 1.385(4) . ?
C2 C14 1.401(4) . ?
C2 Al1 1.973(3) . ?
C10 C11 1.384(5) . ?
C10 N2 1.454(4) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.469(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.483(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O1 1.462(4) . ?
C17 C18 1.514(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.486(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.490(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.458(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.471(3) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O2 1.464(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.394(4) . ?
C25 C26 1.396(4) . ?
C25 B1 1.640(4) . ?
C26 C27 1.373(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 Cl1 1.751(3) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 Cl2 1.743(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 C36 1.400(4) . ?
C31 B1 1.646(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 Cl3 1.752(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 Cl4 1.749(3) . ?
C36 H36 0.9500 . ?
C37 C42 1.394(4) . ?
C37 C38 1.400(4) . ?
C37 B1 1.638(4) . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(4) . ?
C39 Cl5 1.752(3) . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 Cl6 1.752(3) . ?
C42 H42 0.9500 . ?
C43 C48 1.395(4) . ?
C43 C44 1.401(4) . ?
C43 B1 1.632(4) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(5) . ?
C45 Cl7 1.746(3) . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(4) . ?
C47 Cl8 1.750(3) . ?
C48 H48 0.9500 . ?
N1 Al1 2.408(3) . ?
O1 Al1 1.939(2) . ?
O2 Al1 1.922(2) . ?
O3 C49 1.389(15) . ?
O3 C52 1.391(11) . ?
C49 C50 1.554(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.543(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.558(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
C3 C1 C7 116.6(3) . . ?
C3 C1 Al1 140.2(2) . . ?
C7 C1 Al1 101.1(2) . . ?
C6 C7 C1 123.6(3) . . ?
C6 C7 N1 124.4(3) . . ?
C1 C7 N1 111.9(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C1 C3 C4 120.8(3) . . ?
C1 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C2 C14 116.0(3) . . ?
C10 C2 Al1 103.8(2) . . ?
C14 C2 Al1 139.6(3) . . ?
C11 C10 C2 123.7(3) . . ?
C11 C10 N2 123.9(3) . . ?
C2 C10 N2 112.4(3) . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C2 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C2 C14 H14 119.4 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 105.0(3) . . ?
O1 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C19 C18 C17 105.5(3) . . ?
C19 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C18 C19 C20 103.7(3) . . ?
C18 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O1 C20 C19 104.0(3) . . ?
O1 C20 H20A 111.0 . . ?
C19 C20 H20A 111.0 . . ?
O1 C20 H20B 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
O2 C21 C22 104.5(2) . . ?
O2 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
O2 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 103.0(3) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 102.2(3) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
O2 C24 C23 104.4(2) . . ?
O2 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
O2 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C30 C25 C26 115.9(3) . . ?
C30 C25 B1 120.1(2) . . ?
C26 C25 B1 123.4(2) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 122.3(3) . . ?
C26 C27 Cl1 119.5(2) . . ?
C28 C27 Cl1 118.2(2) . . ?
C27 C28 C29 116.4(3) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C30 C29 C28 122.2(3) . . ?
C30 C29 Cl2 119.4(2) . . ?
C28 C29 Cl2 118.4(2) . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 116.1(3) . . ?
C32 C31 B1 121.4(3) . . ?
C36 C31 B1 121.9(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 122.3(3) . . ?
C34 C33 Cl3 118.0(2) . . ?
C32 C33 Cl3 119.8(2) . . ?
C35 C34 C33 116.8(3) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 Cl4 119.0(2) . . ?
C36 C35 Cl4 118.8(2) . . ?
C35 C36 C31 121.5(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C37 C38 116.7(3) . . ?
C42 C37 B1 121.7(2) . . ?
C38 C37 B1 121.4(3) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 Cl5 118.5(2) . . ?
C38 C39 Cl5 119.2(2) . . ?
C39 C40 C41 116.5(3) . . ?
C39 C40 H40 121.8 . . ?
C41 C40 H40 121.8 . . ?
C42 C41 C40 122.7(3) . . ?
C42 C41 Cl6 119.5(2) . . ?
C40 C41 Cl6 117.8(2) . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 116.7(3) . . ?
C48 C43 B1 121.7(3) . . ?
C44 C43 B1 121.1(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 122.5(3) . . ?
C46 C45 Cl7 118.0(2) . . ?
C44 C45 Cl7 119.5(3) . . ?
C47 C46 C45 116.5(3) . . ?
C47 C46 H46 121.7 . . ?
C45 C46 H46 121.7 . . ?
C46 C47 C48 122.5(3) . . ?
C46 C47 Cl8 118.3(2) . . ?
C48 C47 Cl8 119.2(2) . . ?
C47 C48 C43 120.9(3) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C43 B1 C37 103.5(2) . . ?
C43 B1 C25 113.9(2) . . ?
C37 B1 C25 112.0(2) . . ?
C43 B1 C31 112.9(2) . . ?
C37 B1 C31 112.7(2) . . ?
C25 B1 C31 102.1(2) . . ?
C7 N1 C8 113.7(2) . . ?
C7 N1 C9 111.0(2) . . ?
C8 N1 C9 108.2(2) . . ?
C7 N1 Al1 81.09(16) . . ?
C8 N1 Al1 118.7(2) . . ?
C9 N1 Al1 121.35(19) . . ?
C10 N2 C15 111.6(3) . . ?
C10 N2 C16 113.5(3) . . ?
C15 N2 C16 108.8(3) . . ?
C20 O1 C17 109.2(2) . . ?
C20 O1 Al1 122.43(18) . . ?
C17 O1 Al1 128.14(18) . . ?
C24 O2 C21 109.7(2) . . ?
C24 O2 Al1 124.55(18) . . ?
C21 O2 Al1 125.34(17) . . ?
O2 Al1 O1 86.25(9) . . ?
O2 Al1 C1 107.59(12) . . ?
O1 Al1 C1 105.33(12) . . ?
O2 Al1 C2 106.40(12) . . ?
O1 Al1 C2 103.69(11) . . ?
C1 Al1 C2 136.17(14) . . ?
O2 Al1 N1 86.58(9) . . ?
O1 Al1 N1 165.07(10) . . ?
C1 Al1 N1 64.61(11) . . ?
C2 Al1 N1 90.90(11) . . ?
C49 O3 C52 110.4(8) . . ?
O3 C49 C50 106.8(10) . . ?
O3 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O3 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 99.3(10) . . ?
C51 C50 H50A 111.9 . . ?
C49 C50 H50A 111.9 . . ?
C51 C50 H50B 111.9 . . ?
C49 C50 H50B 111.9 . . ?
H50A C50 H50B 109.6 . . ?
C50 C51 C52 103.2(9) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O3 C52 C51 107.5(8) . . ?
O3 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C7 C6 1.7(5) . . . . ?
Al1 C1 C7 C6 -165.0(3) . . . . ?
C3 C1 C7 N1 178.5(3) . . . . ?
Al1 C1 C7 N1 11.8(3) . . . . ?
C1 C7 C6 C5 0.1(5) . . . . ?
N1 C7 C6 C5 -176.4(3) . . . . ?
C7 C6 C5 C4 -0.7(5) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C7 C1 C3 C4 -2.8(5) . . . . ?
Al1 C1 C3 C4 156.5(3) . . . . ?
C5 C4 C3 C1 2.4(5) . . . . ?
C14 C2 C10 C11 -0.4(5) . . . . ?
Al1 C2 C10 C11 -172.9(3) . . . . ?
C14 C2 C10 N2 -179.4(3) . . . . ?
Al1 C2 C10 N2 8.1(3) . . . . ?
C2 C10 C11 C12 0.1(5) . . . . ?
N2 C10 C11 C12 178.9(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C2 -0.6(5) . . . . ?
C10 C2 C14 C13 0.6(5) . . . . ?
Al1 C2 C14 C13 169.5(3) . . . . ?
O1 C17 C18 C19 15.8(4) . . . . ?
C17 C18 C19 C20 -31.7(4) . . . . ?
C18 C19 C20 O1 35.5(4) . . . . ?
O2 C21 C22 C23 30.9(3) . . . . ?
C21 C22 C23 C24 -40.1(3) . . . . ?
C22 C23 C24 O2 34.1(3) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
B1 C25 C26 C27 171.4(3) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C25 C26 C27 Cl1 -179.5(2) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
Cl1 C27 C28 C29 179.0(2) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C29 Cl2 -177.5(2) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
Cl2 C29 C30 C25 177.5(2) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
B1 C25 C30 C29 -171.2(3) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
B1 C31 C32 C33 -170.9(3) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C31 C32 C33 Cl3 177.2(2) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
Cl3 C33 C34 C35 -177.1(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C33 C34 C35 Cl4 177.6(2) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
Cl4 C35 C36 C31 -179.0(2) . . . . ?
C32 C31 C36 C35 1.4(4) . . . . ?
B1 C31 C36 C35 172.1(3) . . . . ?
C42 C37 C38 C39 1.0(4) . . . . ?
B1 C37 C38 C39 175.4(3) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C37 C38 C39 Cl5 178.2(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
Cl5 C39 C40 C41 -178.6(2) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C39 C40 C41 Cl6 178.2(2) . . . . ?
C40 C41 C42 C37 -0.2(4) . . . . ?
Cl6 C41 C42 C37 -178.8(2) . . . . ?
C38 C37 C42 C41 -0.1(4) . . . . ?
B1 C37 C42 C41 -174.5(3) . . . . ?
C48 C43 C44 C45 0.6(4) . . . . ?
B1 C43 C44 C45 -171.2(3) . . . . ?
C43 C44 C45 C46 -2.1(5) . . . . ?
C43 C44 C45 Cl7 177.1(2) . . . . ?
C44 C45 C46 C47 1.7(5) . . . . ?
Cl7 C45 C46 C47 -177.5(2) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C45 C46 C47 Cl8 -179.6(2) . . . . ?
C46 C47 C48 C43 -1.6(4) . . . . ?
Cl8 C47 C48 C43 178.1(2) . . . . ?
C44 C43 C48 C47 1.2(4) . . . . ?
B1 C43 C48 C47 173.0(3) . . . . ?
C48 C43 B1 C37 -87.2(3) . . . . ?
C44 C43 B1 C37 84.3(3) . . . . ?
C48 C43 B1 C25 34.7(4) . . . . ?
C44 C43 B1 C25 -153.8(3) . . . . ?
C48 C43 B1 C31 150.6(3) . . . . ?
C44 C43 B1 C31 -38.0(4) . . . . ?
C42 C37 B1 C43 87.0(3) . . . . ?
C38 C37 B1 C43 -87.1(3) . . . . ?
C42 C37 B1 C25 -36.1(4) . . . . ?
C38 C37 B1 C25 149.8(3) . . . . ?
C42 C37 B1 C31 -150.6(3) . . . . ?
C38 C37 B1 C31 35.3(4) . . . . ?
C30 C25 B1 C43 -157.5(3) . . . . ?
C26 C25 B1 C43 32.0(4) . . . . ?
C30 C25 B1 C37 -40.4(4) . . . . ?
C26 C25 B1 C37 149.1(3) . . . . ?
C30 C25 B1 C31 80.5(3) . . . . ?
C26 C25 B1 C31 -90.0(3) . . . . ?
C32 C31 B1 C43 -41.1(4) . . . . ?
C36 C31 B1 C43 148.6(3) . . . . ?
C32 C31 B1 C37 -158.0(3) . . . . ?
C36 C31 B1 C37 31.7(4) . . . . ?
C32 C31 B1 C25 81.6(3) . . . . ?
C36 C31 B1 C25 -88.7(3) . . . . ?
C6 C7 N1 C8 49.8(4) . . . . ?
C1 C7 N1 C8 -127.0(3) . . . . ?
C6 C7 N1 C9 -72.4(4) . . . . ?
C1 C7 N1 C9 110.8(3) . . . . ?
C6 C7 N1 Al1 167.3(3) . . . . ?
C1 C7 N1 Al1 -9.5(2) . . . . ?
C11 C10 N2 C15 -65.5(4) . . . . ?
C2 C10 N2 C15 113.4(3) . . . . ?
C11 C10 N2 C16 57.9(4) . . . . ?
C2 C10 N2 C16 -123.1(3) . . . . ?
C19 C20 O1 C17 -26.3(4) . . . . ?
C19 C20 O1 Al1 158.6(2) . . . . ?
C18 C17 O1 C20 6.6(4) . . . . ?
C18 C17 O1 Al1 -178.6(2) . . . . ?
C23 C24 O2 C21 -15.4(3) . . . . ?
C23 C24 O2 Al1 171.72(19) . . . . ?
C22 C21 O2 C24 -9.8(3) . . . . ?
C22 C21 O2 Al1 162.92(19) . . . . ?
C52 O3 C49 C50 28.5(17) . . . . ?
O3 C49 C50 C51 -36(2) . . . . ?
C49 C50 C51 C52 29(2) . . . . ?
C49 O3 C52 C51 -8.1(14) . . . . ?
C50 C51 C52 O3 -15.2(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 Cl2 0.95 2.97 3.918(4) 172.3 4_565 yes
C15 H15A Cl5 0.98 2.97 3.615(4) 124.7 4_575 yes
C15 H15B O1 0.98 2.64 3.154(4) 112.7 . yes
C15 H15C Cl4 0.98 2.95 3.897(4) 163.9 3_666 yes
C19 H19A Cl7 0.99 2.96 3.853(4) 149.8 1_545 yes
C20 H20A O3^a 0.99 2.51 3.225(7) 129.2 1_545 yes
C21 H21A O3^a 0.99 2.33 3.307(7) 167.8 1_545 yes
C21 H21B Cl5 0.99 2.90 3.599(3) 128.1 4_565 yes
C28 H28 Cl6 0.95 2.98 3.878(3) 158.1 3_566 yes
C40 H40 Cl1 0.95 2.92 3.690(3) 139.0 4_576 yes
C49^a H49A^a Cl3 0.99 2.70 3.63(2) 156.5 . yes
C49^a H49B^a Cl7 0.99 2.95 3.76(2) 139.6 . yes
C51^a H51A^a Cl7 0.99 2.94 3.615(19) 126.1 3_676 yes
C52^a H52A^a Cl3 0.99 2.93 3.709(16) 135.9 3_676 yes
C52^a H52B^a Cl7 0.99 2.95 3.685(15) 131.7 3_676 yes

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1959216'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 Al N2 O2 P2, C24 H12 B Cl8'
_chemical_formula_sum            'C52 H62 Al B Cl8 N2 O2 P2'
_chemical_formula_weight         1130.36

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'
B B 0.0013 0.0007 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   14.079(5)
_cell_length_b                   17.811(6)
_cell_length_c                   22.443(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5628(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3857
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      17.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.335
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            82574
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11056
_reflns_number_gt                6270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+8.0328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11056
_refine_ls_number_parameters     551
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2186(4) 0.9830(3) 0.2244(2) 0.036(2) Uani 1 1 d G U . . .
C3 C 0.1646(4) 1.0421(3) 0.2023(3) 0.041(2) Uani 1 1 d G U . . .
C4 C 0.1234(4) 1.0367(4) 0.1461(3) 0.052(3) Uani 1 1 d G U . . .
H4 H 0.086472 1.077127 0.131026 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1362(5) 0.9723(4) 0.1121(2) 0.061(3) Uani 1 1 d G U . . .
H5 H 0.108098 0.968681 0.073755 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1903(5) 0.9133(3) 0.1342(3) 0.050(3) Uani 1 1 d G U . . .
H6 H 0.199060 0.869226 0.110971 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2315(4) 0.9186(3) 0.1903(3) 0.047(3) Uani 1 1 d G U . . .
H7 H 0.268397 0.878216 0.205458 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0519(7) 1.1201(6) 0.2530(5) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.021076 1.139272 0.216930 0.098 Uiso 1 1 calc R U . . .
H8B H 0.046610 1.157504 0.284890 0.098 Uiso 1 1 calc R U . . .
H8C H 0.020736 1.073491 0.265502 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1966(7) 1.1732(5) 0.2186(4) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.264270 1.163484 0.212022 0.078 Uiso 1 1 calc R U . . .
H9B H 0.189249 1.213685 0.247833 0.078 Uiso 1 1 calc R U . . .
H9C H 0.166881 1.188189 0.180914 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3691(3) 1.0856(3) 0.3097(2) 0.033(2) Uani 1 1 d G U . . .
C10 C 0.3955(4) 1.1270(3) 0.3595(2) 0.034(2) Uani 1 1 d G U . . .
C11 C 0.4848(4) 1.1602(3) 0.3621(2) 0.041(2) Uani 1 1 d G U . . .
H11 H 0.502868 1.188463 0.396106 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5477(3) 1.1520(3) 0.3147(3) 0.043(2) Uani 1 1 d G U . . .
H12 H 0.608708 1.174641 0.316470 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5213(4) 1.1106(3) 0.2649(2) 0.041(2) Uani 1 1 d G U . . .
H13 H 0.564260 1.104975 0.232585 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4320(4) 1.0774(3) 0.2624(2) 0.037(2) Uani 1 1 d G U . . .
H14 H 0.413971 1.049131 0.228337 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2443(7) 1.1742(6) 0.3902(5) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.257869 1.227428 0.383311 0.081 Uiso 1 1 calc R U . . .
H15B H 0.197027 1.169283 0.422021 0.081 Uiso 1 1 calc R U . . .
H15C H 0.219453 1.151644 0.353533 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3678(8) 1.1680(6) 0.4616(4) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.425255 1.140887 0.473590 0.080 Uiso 1 1 calc R U . . .
H16B H 0.320004 1.164092 0.493235 0.080 Uiso 1 1 calc R U . . .
H16C H 0.383296 1.221013 0.454927 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4115(8) 0.8079(7) 0.3822(6) 0.081(4) Uani 1 1 d . U . . .
H17A H 0.469926 0.777064 0.379939 0.097 Uiso 1 1 calc R U . . .
H17B H 0.404239 0.824619 0.423988 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3347(10) 0.7631(7) 0.3675(8) 0.115(6) Uani 1 1 d . U . . .
H18A H 0.277376 0.794181 0.364839 0.173 Uiso 1 1 calc R U . . .
H18B H 0.325932 0.724722 0.398278 0.173 Uiso 1 1 calc R U . . .
H18C H 0.346347 0.738821 0.329030 0.173 Uiso 1 1 calc R U . . .
C19 C 0.4684(8) 0.8626(6) 0.2652(5) 0.066(3) Uani 1 1 d . U . . .
H19A H 0.417548 0.833705 0.245142 0.080 Uiso 1 1 calc R U . . .
H19B H 0.478901 0.908847 0.241588 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5615(8) 0.8150(7) 0.2632(5) 0.070(3) Uani 1 1 d . U . . .
H20A H 0.613307 0.843263 0.281786 0.105 Uiso 1 1 calc R U . . .
H20B H 0.577830 0.803943 0.221657 0.105 Uiso 1 1 calc R U . . .
H20C H 0.551706 0.767851 0.284867 0.105 Uiso 1 1 calc R U . . .
C21 C 0.5145(7) 0.9441(6) 0.3714(5) 0.052(3) Uani 1 1 d . U . . .
H21A H 0.573291 0.913908 0.374421 0.063 Uiso 1 1 calc R U . . .
H21B H 0.528628 0.987617 0.345362 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4902(9) 0.9739(7) 0.4336(5) 0.072(4) Uani 1 1 d . U . . .
H22A H 0.433031 1.005160 0.431359 0.109 Uiso 1 1 calc R U . . .
H22B H 0.543290 1.003969 0.448662 0.109 Uiso 1 1 calc R U . . .
H22C H 0.478712 0.931559 0.460541 0.109 Uiso 1 1 calc R U . . .
C23 C 0.0196(10) 0.9143(8) 0.3593(6) 0.089(4) Uani 1 1 d . U . . .
H23A H -0.023052 0.890117 0.388658 0.107 Uiso 1 1 calc R U . . .
H23B H -0.019422 0.949866 0.335851 0.107 Uiso 1 1 calc R U . . .
C24 C 0.0526(11) 0.8583(8) 0.3203(7) 0.118(6) Uani 1 1 d . U . . .
H24A H 0.100984 0.879589 0.293801 0.176 Uiso 1 1 calc R U . . .
H24B H -0.000443 0.839171 0.296485 0.176 Uiso 1 1 calc R U . . .
H24C H 0.080460 0.817131 0.343418 0.176 Uiso 1 1 calc R U . . .
C25 C 0.0470(10) 1.0289(7) 0.4517(6) 0.090(4) Uani 1 1 d . U . . .
H25A H 0.014050 0.998701 0.482426 0.108 Uiso 1 1 calc R U . . .
H25B H 0.096915 1.058704 0.471857 0.108 Uiso 1 1 calc R U . . .
C26 C -0.0204(11) 1.0794(8) 0.4243(6) 0.101(5) Uani 1 1 d . U . . .
H26A H 0.010596 1.106799 0.391777 0.152 Uiso 1 1 calc R U . . .
H26B H -0.043650 1.115214 0.454082 0.152 Uiso 1 1 calc R U . . .
H26C H -0.073999 1.050550 0.408381 0.152 Uiso 1 1 calc R U . . .
C27 C 0.1600(11) 0.9067(9) 0.4499(5) 0.100(5) Uani 1 1 d . U . . .
H27A H 0.111303 0.885770 0.477062 0.120 Uiso 1 1 calc R U . . .
H27B H 0.188882 0.864088 0.428110 0.120 Uiso 1 1 calc R U . . .
C28 C 0.2353(11) 0.9434(11) 0.4866(5) 0.130(7) Uani 1 1 d . U . . .
H28A H 0.285658 0.962331 0.460460 0.195 Uiso 1 1 calc R U . . .
H28B H 0.262078 0.906778 0.514516 0.195 Uiso 1 1 calc R U . . .
H28C H 0.207597 0.985326 0.508973 0.195 Uiso 1 1 calc R U . . .
C29 C 0.2117(4) 0.5821(3) 0.4435(2) 0.031(2) Uani 1 1 d G U . . .
C30 C 0.1213(4) 0.6088(3) 0.4304(2) 0.033(2) Uani 1 1 d G U . . .
H30 H 0.086147 0.587436 0.398444 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0822(3) 0.6667(3) 0.4639(2) 0.035(2) Uani 1 1 d G U . . .
C32 C 0.1336(4) 0.6979(3) 0.5107(2) 0.034(2) Uani 1 1 d G U . . .
H32 H 0.106949 0.737437 0.533615 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2240(4) 0.6712(3) 0.5238(2) 0.031(2) Uani 1 1 d G U . . .
C34 C 0.2630(3) 0.6134(3) 0.4902(2) 0.035(2) Uani 1 1 d G U . . .
H34 H 0.324833 0.595172 0.499217 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2000(4) 0.4367(3) 0.4244(2) 0.028(2) Uani 1 1 d G U . . .
C36 C 0.1279(4) 0.4002(3) 0.3935(2) 0.037(2) Uani 1 1 d G U . . .
H36 H 0.107281 0.419091 0.356051 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0860(3) 0.3362(3) 0.4173(3) 0.038(2) Uani 1 1 d G U . . .
C38 C 0.1162(4) 0.3087(3) 0.4720(3) 0.037(2) Uani 1 1 d G U . . .
H38 H 0.087621 0.264922 0.488304 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1883(4) 0.3451(3) 0.5030(2) 0.038(2) Uani 1 1 d G U . . .
C40 C 0.2301(3) 0.4091(3) 0.4792(2) 0.033(2) Uani 1 1 d G U . . .
H40 H 0.279370 0.433972 0.500338 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2308(4) 0.5343(3) 0.32800(18) 0.034(2) Uani 1 1 d G U . . .
C42 C 0.2152(4) 0.6079(3) 0.3100(2) 0.037(2) Uani 1 1 d G U . . .
H42 H 0.210855 0.646780 0.338894 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2061(4) 0.6247(3) 0.2498(3) 0.045(3) Uani 1 1 d G U . . .
C44 C 0.2125(4) 0.5679(4) 0.20759(19) 0.046(3) Uani 1 1 d G U . . .
H44 H 0.206222 0.579356 0.166440 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2281(4) 0.4942(3) 0.2256(2) 0.045(2) Uani 1 1 d G U . . .
C46 C 0.2372(4) 0.4774(3) 0.2858(3) 0.039(2) Uani 1 1 d G U . . .
H46 H 0.247881 0.427059 0.298050 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3706(3) 0.5053(3) 0.4022(2) 0.031(2) Uani 1 1 d G U . . .
C48 C 0.4262(3) 0.5696(2) 0.3977(2) 0.0286(19) Uani 1 1 d G U . . .
H48 H 0.397077 0.617718 0.397754 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5243(3) 0.5634(2) 0.3932(2) 0.0238(18) Uani 1 1 d G U . . .
C50 C 0.5669(3) 0.4930(3) 0.3932(2) 0.034(2) Uani 1 1 d G U . . .
H50 H 0.633983 0.488796 0.390151 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5113(4) 0.4288(2) 0.3977(3) 0.034(2) Uani 1 1 d G U . . .
C52 C 0.4132(4) 0.4349(2) 0.4022(2) 0.031(2) Uani 1 1 d G U . . .
H52 H 0.375158 0.391017 0.405259 0.037 Uiso 1 1 calc R U . . .
B1 B 0.2530(7) 0.5140(5) 0.3990(5) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.1510(5) 1.1055(4) 0.2408(3) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.3308(6) 1.1359(4) 0.4075(3) 0.039(2) Uani 1 1 d . . . . .
O1 O 0.3313(4) 0.9277(4) 0.3310(3) 0.0511(19) Uani 1 1 d . . . . .
O2 O 0.1722(4) 1.0058(4) 0.3585(3) 0.0432(17) Uani 1 1 d . . . . .
Al1 Al 0.26655(19) 1.00902(15) 0.30487(12) 0.0345(7) Uani 1 1 d . . . . .
P1 P 0.42711(19) 0.88902(16) 0.33616(13) 0.0511(8) Uani 1 1 d . . . . .
P2 P 0.1031(2) 0.96547(16) 0.39803(14) 0.0526(8) Uani 1 1 d . . . . .
Cl1 Cl -0.02741(18) 0.70265(15) 0.44861(12) 0.0519(7) Uani 1 1 d . . . . .
Cl2 Cl 0.28381(18) 0.71054(14) 0.58202(10) 0.0488(7) Uani 1 1 d . . . . .
Cl3 Cl 0.00017(18) 0.28818(15) 0.37952(14) 0.0583(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2287(2) 0.30949(14) 0.56940(10) 0.0504(7) Uani 1 1 d . . . . .
Cl5 Cl 0.23167(19) 0.42537(19) 0.17283(12) 0.0634(8) Uani 1 1 d . . . . .
Cl6 Cl 0.1873(2) 0.71505(17) 0.22714(12) 0.0650(9) Uani 1 1 d . . . . .
Cl7 Cl 0.59418(16) 0.64208(11) 0.38853(10) 0.0353(5) Uani 1 1 d . . . . .
Cl8 Cl 0.56590(18) 0.34296(12) 0.40065(12) 0.0490(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.3900 . ?
C1 C7 1.3900 . ?
C1 Al1 1.983(5) . ?
C3 C4 1.3900 . ?
C3 N1 1.436(9) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C8 N1 1.446(12) . ?
C9 N1 1.455(11) . ?
C2 C10 1.3900 . ?
C2 C14 1.3900 . ?
C2 Al1 1.990(5) . ?
C10 C11 1.3900 . ?
C10 N2 1.420(8) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C15 N2 1.449(12) . ?
C16 N2 1.439(11) . ?
C17 C18 1.384(16) . ?
C17 P1 1.789(11) . ?
C19 C20 1.562(15) . ?
C19 P1 1.760(12) . ?
C21 C22 1.532(15) . ?
C21 P1 1.761(11) . ?
C23 C24 1.406(17) . ?
C23 P2 1.724(13) . ?
C25 C26 1.447(16) . ?
C25 P2 1.830(14) . ?
C27 C28 1.494(17) . ?
C27 P2 1.759(13) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 B1 1.676(10) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 Cl1 1.707(5) . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 Cl2 1.704(4) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 B1 1.667(11) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 Cl3 1.707(5) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 Cl4 1.717(5) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 B1 1.664(11) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 Cl6 1.708(5) . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 Cl5 1.705(5) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 B1 1.664(10) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 Cl7 1.715(4) . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 Cl8 1.712(4) . ?
O1 P1 1.520(7) . ?
O1 Al1 1.809(7) . ?
O2 P2 1.499(6) . ?
O2 Al1 1.794(7) . ?

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
C3 C1 C7 120.0 . . ?
C3 C1 Al1 109.5(3) . . ?
C7 C1 Al1 130.5(3) . . ?
C4 C3 C1 120.0 . . ?
C4 C3 N1 123.0(5) . . ?
C1 C3 N1 116.9(5) . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C1 120.0 . . ?
C10 C2 C14 120.0 . . ?
C10 C2 Al1 127.0(3) . . ?
C14 C2 Al1 110.4(3) . . ?
C11 C10 C2 120.0 . . ?
C11 C10 N2 120.1(5) . . ?
C2 C10 N2 119.9(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C2 120.0 . . ?
C18 C17 P1 115.1(10) . . ?
C20 C19 P1 116.6(8) . . ?
C22 C21 P1 116.5(8) . . ?
C24 C23 P2 117.6(12) . . ?
C26 C25 P2 112.8(10) . . ?
C28 C27 P2 115.3(11) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 B1 116.0(5) . . ?
C34 C29 B1 124.0(5) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 Cl1 121.8(3) . . ?
C32 C31 Cl1 118.2(3) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 Cl2 118.3(3) . . ?
C34 C33 Cl2 121.7(3) . . ?
C33 C34 C29 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 B1 122.8(5) . . ?
C40 C35 B1 117.2(5) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 Cl3 121.4(4) . . ?
C38 C37 Cl3 118.6(4) . . ?
C39 C38 C37 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 Cl4 119.7(3) . . ?
C38 C39 Cl4 120.2(3) . . ?
C39 C40 C35 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 120.8(5) . . ?
C46 C41 B1 118.9(5) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 Cl6 119.5(4) . . ?
C42 C43 Cl6 120.5(4) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 Cl5 118.8(4) . . ?
C46 C45 Cl5 121.1(4) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 118.8(5) . . ?
C52 C47 B1 120.8(5) . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 Cl7 120.7(3) . . ?
C50 C49 Cl7 119.3(3) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 Cl8 120.9(3) . . ?
C50 C51 Cl8 119.0(3) . . ?
C51 C52 C47 120.0 . . ?
C41 B1 C47 104.3(6) . . ?
C41 B1 C35 115.0(7) . . ?
C47 B1 C35 110.8(6) . . ?
C41 B1 C29 110.4(6) . . ?
C47 B1 C29 112.7(6) . . ?
C35 B1 C29 103.8(6) . . ?
C3 N1 C8 112.6(8) . . ?
C3 N1 C9 112.8(7) . . ?
C8 N1 C9 110.0(8) . . ?
C10 N2 C16 116.9(7) . . ?
C10 N2 C15 112.8(7) . . ?
C16 N2 C15 110.1(8) . . ?
P1 O1 Al1 146.7(4) . . ?
P2 O2 Al1 153.3(5) . . ?
O2 Al1 O1 97.4(3) . . ?
O2 Al1 C1 110.6(3) . . ?
O1 Al1 C1 106.3(3) . . ?
O2 Al1 C2 121.5(3) . . ?
O1 Al1 C2 99.5(3) . . ?
C1 Al1 C2 117.2(3) . . ?
O1 P1 C19 110.2(5) . . ?
O1 P1 C21 113.7(5) . . ?
C19 P1 C21 108.9(5) . . ?
O1 P1 C17 107.5(5) . . ?
C19 P1 C17 110.3(6) . . ?
C21 P1 C17 106.1(6) . . ?
O2 P2 C23 113.4(6) . . ?
O2 P2 C27 112.4(6) . . ?
C23 P2 C27 109.2(7) . . ?
O2 P2 C25 112.0(5) . . ?
C23 P2 C25 111.4(7) . . ?
C27 P2 C25 97.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C3 C4 0.0 . . . . ?
Al1 C1 C3 C4 179.9(4) . . . . ?
C7 C1 C3 N1 177.4(6) . . . . ?
Al1 C1 C3 N1 -2.6(5) . . . . ?
C1 C3 C4 C5 0.0 . . . . ?
N1 C3 C4 C5 -177.3(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C1 0.0 . . . . ?
C3 C1 C7 C6 0.0 . . . . ?
Al1 C1 C7 C6 -179.9(5) . . . . ?
C14 C2 C10 C11 0.0 . . . . ?
Al1 C2 C10 C11 159.8(4) . . . . ?
C14 C2 C10 N2 179.4(6) . . . . ?
Al1 C2 C10 N2 -20.8(6) . . . . ?
C2 C10 C11 C12 0.0 . . . . ?
N2 C10 C11 C12 -179.4(6) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C2 0.0 . . . . ?
C10 C2 C14 C13 0.0 . . . . ?
Al1 C2 C14 C13 -162.9(4) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
B1 C29 C30 C31 -178.3(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 Cl1 178.6(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
Cl1 C31 C32 C33 -178.6(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 Cl2 -179.3(4) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
Cl2 C33 C34 C29 179.2(4) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
B1 C29 C34 C33 178.2(6) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
B1 C35 C36 C37 -179.5(6) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 Cl3 -177.8(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
Cl3 C37 C38 C39 177.9(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 Cl4 -177.7(4) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
Cl4 C39 C40 C35 177.8(4) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
B1 C35 C40 C39 179.6(6) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 173.7(6) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 Cl6 -179.8(5) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
Cl6 C43 C44 C45 179.8(5) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 Cl5 177.9(5) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
Cl5 C45 C46 C41 -177.8(5) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
B1 C41 C46 C45 -173.8(6) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
B1 C47 C48 C49 -172.5(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 Cl7 -179.3(4) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
Cl7 C49 C50 C51 179.3(4) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 Cl8 -177.3(4) . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
Cl8 C51 C52 C47 177.3(4) . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
B1 C47 C52 C51 172.3(6) . . . . ?
C42 C41 B1 C47 -99.0(6) . . . . ?
C46 C41 B1 C47 74.8(7) . . . . ?
C42 C41 B1 C35 139.5(5) . . . . ?
C46 C41 B1 C35 -46.7(8) . . . . ?
C42 C41 B1 C29 22.4(8) . . . . ?
C46 C41 B1 C29 -163.8(5) . . . . ?
C48 C47 B1 C41 72.1(6) . . . . ?
C52 C47 B1 C41 -100.4(6) . . . . ?
C48 C47 B1 C35 -163.6(4) . . . . ?
C52 C47 B1 C35 24.0(8) . . . . ?
C48 C47 B1 C29 -47.7(8) . . . . ?
C52 C47 B1 C29 139.8(5) . . . . ?
C36 C35 B1 C41 -12.7(8) . . . . ?
C40 C35 B1 C41 167.8(5) . . . . ?
C36 C35 B1 C47 -130.7(5) . . . . ?
C40 C35 B1 C47 49.8(7) . . . . ?
C36 C35 B1 C29 108.0(6) . . . . ?
C40 C35 B1 C29 -71.5(6) . . . . ?
C30 C29 B1 C41 44.4(7) . . . . ?
C34 C29 B1 C41 -133.9(5) . . . . ?
C30 C29 B1 C47 160.7(5) . . . . ?
C34 C29 B1 C47 -17.6(9) . . . . ?
C30 C29 B1 C35 -79.4(6) . . . . ?
C34 C29 B1 C35 102.3(6) . . . . ?
C4 C3 N1 C8 56.4(9) . . . . ?
C1 C3 N1 C8 -120.9(7) . . . . ?
C4 C3 N1 C9 -68.7(8) . . . . ?
C1 C3 N1 C9 114.0(7) . . . . ?
C11 C10 N2 C16 -11.0(9) . . . . ?
C2 C10 N2 C16 169.6(6) . . . . ?
C11 C10 N2 C15 118.2(7) . . . . ?
C2 C10 N2 C15 -61.2(8) . . . . ?
P2 O2 Al1 O1 -35.4(10) . . . . ?
P2 O2 Al1 C1 75.1(10) . . . . ?
P2 O2 Al1 C2 -141.4(9) . . . . ?
P1 O1 Al1 O2 -152.5(9) . . . . ?
P1 O1 Al1 C1 93.4(9) . . . . ?
P1 O1 Al1 C2 -28.7(10) . . . . ?
Al1 O1 P1 C19 -66.9(10) . . . . ?
Al1 O1 P1 C21 55.7(11) . . . . ?
Al1 O1 P1 C17 172.8(9) . . . . ?
C20 C19 P1 O1 -174.1(7) . . . . ?
C20 C19 P1 C21 60.5(9) . . . . ?
C20 C19 P1 C17 -55.5(10) . . . . ?
C22 C21 P1 O1 55.5(9) . . . . ?
C22 C21 P1 C19 178.8(8) . . . . ?
C22 C21 P1 C17 -62.5(9) . . . . ?
C18 C17 P1 O1 47.9(13) . . . . ?
C18 C17 P1 C19 -72.3(13) . . . . ?
C18 C17 P1 C21 169.9(12) . . . . ?
Al1 O2 P2 C23 -65.4(12) . . . . ?
Al1 O2 P2 C27 59.1(11) . . . . ?
Al1 O2 P2 C25 167.5(10) . . . . ?
C24 C23 P2 O2 58.2(14) . . . . ?
C24 C23 P2 C27 -68.0(14) . . . . ?
C24 C23 P2 C25 -174.4(12) . . . . ?
C28 C27 P2 O2 52.7(13) . . . . ?
C28 C27 P2 C23 179.5(11) . . . . ?
C28 C27 P2 C25 -64.8(12) . . . . ?
C26 C25 P2 O2 71.7(12) . . . . ?
C26 C25 P2 C23 -56.5(12) . . . . ?
C26 C25 P2 C27 -170.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl1 0.95 2.98 3.883(6) 159.2 3 yes
C9 H9C Cl2 0.98 2.94 3.709(10) 135.8 2_574 yes
C11 H11 Cl8 0.95 2.89 3.557(5) 127.9 1_565 yes
C17 H17A Cl7 0.99 2.98 3.919(12) 158.8 . yes
C20 H20A Cl5 0.98 2.82 3.796(12) 175.9 3_655 yes
C21 H21A Cl5 0.99 2.95 3.724(10) 135.7 3_655 yes
C32 H32 Cl7 0.95 2.77 3.681(4) 160.2 4_466 yes

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.081

