# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_skr197
_database_code_depnum_ccdc_archive 'CCDC 1566044'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_skr197              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Note  
RESPONSE: There was a missing cusp of data due to data collection by 
rotation around a phi axis only. Crystals are instable and were kept
under liquid nitrogen conditions at all times. The experiment was
conducted at the SLS synchrotron at 100K. Crystals could not be re-mounted
due to their sensitivity to oxygen. Only one dataset was of good quality.
;
_vrf_PLAT911_skr197              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        488 Report
RESPONSE: The missing data are a consequence of the abovementioned
data collection strategy.
;



_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H67 Al Cl N2'
_chemical_formula_sum            'C42 H67 Al Cl N2'
_chemical_formula_weight         662.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0049 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0534 0.0417 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1261 0.1289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#  
_cell_length_a                   14.410(2)
_cell_length_b                   17.145(3)
_cell_length_c                   17.2175(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.140(10)
_cell_angle_gamma                90
_cell_volume                     3881.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1302
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      23.0

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'enCIFer 1.5.1, CCDC, 2015'
_computing_molecular_graphics    'SHELXLE (Huebschle, 2011)'


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------# 
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.031

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6358
_diffrn_radiation_type           synchrotron
_diffrn_source                   'monochromated X-rays beamline X10SA@SLS'
_diffrn_measurement_device_type  'Microdiffractometer at the SLS'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63363
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         23.408
_diffrn_reflns_theta_full        22.425
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             7291
_reflns_number_gt                6995
_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.
;

_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)+(0.0647P)²+1.6437P] 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         7291
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.48591(2) 0.32518(2) 0.53924(2) 0.01878(10) Uani 1 1 d . . . . .
Al1 Al 0.34395(3) 0.25863(2) 0.47926(2) 0.01390(10) Uani 1 1 d . . . . .
N1 N 0.41416(8) 0.22186(6) 0.32999(7) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.14379(8) 0.30679(6) 0.48571(7) 0.0143(2) Uani 1 1 d . . . . .
C1 C 0.34646(9) 0.21681(7) 0.36236(8) 0.0146(2) Uani 1 1 d . . . . .
C2 C 0.25977(10) 0.16450(7) 0.30296(9) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.27400(10) 0.16419(8) 0.21912(9) 0.0205(3) Uani 1 1 d . . . . .
H3A H 0.255311 0.112744 0.190862 0.025 Uiso 1 1 calc R U . . .
H3B H 0.230883 0.204645 0.179894 0.025 Uiso 1 1 calc R U . . .
C4 C 0.38644(10) 0.18136(7) 0.24323(9) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.27581(11) 0.08218(8) 0.34278(10) 0.0244(3) Uani 1 1 d . . . . .
H5A H 0.227776 0.045727 0.302334 0.037 Uiso 1 1 calc R U . . .
H5B H 0.264280 0.083650 0.395052 0.037 Uiso 1 1 calc R U . . .
H5C H 0.345536 0.064932 0.356227 0.037 Uiso 1 1 calc R U . . .
C6 C 0.15390(10) 0.19293(9) 0.28943(10) 0.0253(3) Uani 1 1 d . . . . .
H6A H 0.102738 0.156369 0.252233 0.038 Uiso 1 1 calc R U . . .
H6B H 0.142030 0.244665 0.262918 0.038 Uiso 1 1 calc R U . . .
H6C H 0.148926 0.196025 0.344433 0.038 Uiso 1 1 calc R U . . .
C7 C 0.40135(11) 0.23538(9) 0.17913(9) 0.0252(3) Uani 1 1 d . . . . .
H7A H 0.380009 0.208655 0.124224 0.038 Uiso 1 1 calc R U . . .
H7B H 0.473302 0.249697 0.199655 0.038 Uiso 1 1 calc R U . . .
H7C H 0.360352 0.282564 0.172240 0.038 Uiso 1 1 calc R U . . .
C8 C 0.45199(11) 0.10915(8) 0.25239(10) 0.0259(3) Uani 1 1 d . . . . .
H8A H 0.431072 0.083446 0.196972 0.039 Uiso 1 1 calc R U . . .
H8B H 0.443436 0.073023 0.293087 0.039 Uiso 1 1 calc R U . . .
H8C H 0.523557 0.124607 0.273012 0.039 Uiso 1 1 calc R U . . .
C9 C 0.51611(9) 0.25614(7) 0.37105(8) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.59629(10) 0.20947(7) 0.42646(9) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.69400(10) 0.24127(8) 0.45844(10) 0.0223(3) Uani 1 1 d . . . . .
H11 H 0.749574 0.210621 0.495114 0.027 Uiso 1 1 calc R U . . .
C12 C 0.71205(10) 0.31589(8) 0.43828(10) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.779410 0.335887 0.460185 0.028 Uiso 1 1 calc R U . . .
C13 C 0.63177(10) 0.36145(8) 0.38610(9) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.644533 0.413328 0.373733 0.024 Uiso 1 1 calc R U . . .
C14 C 0.53241(10) 0.33312(7) 0.35112(8) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.58486(10) 0.12929(8) 0.45955(10) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.512082 0.113006 0.430089 0.028 Uiso 1 1 calc R U . . .
C16 C 0.65128(12) 0.06693(9) 0.44241(12) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.636507 0.015670 0.459874 0.049 Uiso 1 1 calc R U . . .
H16B H 0.723259 0.079461 0.474934 0.049 Uiso 1 1 calc R U . . .
H16C H 0.636303 0.066014 0.381536 0.049 Uiso 1 1 calc R U . . .
C17 C 0.61254(11) 0.13269(9) 0.55558(10) 0.0285(3) Uani 1 1 d . . . . .
H17A H 0.594148 0.083270 0.574188 0.043 Uiso 1 1 calc R U . . .
H17B H 0.575327 0.175486 0.567659 0.043 Uiso 1 1 calc R U . . .
H17C H 0.685822 0.141495 0.586192 0.043 Uiso 1 1 calc R U . . .
C18 C 0.44875(10) 0.39047(7) 0.30018(9) 0.0178(3) Uani 1 1 d . . . . .
H18 H 0.381663 0.363254 0.280950 0.021 Uiso 1 1 calc R U . . .
C19 C 0.46071(11) 0.42307(8) 0.22157(9) 0.0228(3) Uani 1 1 d . . . . .
H19A H 0.462506 0.379863 0.184952 0.034 Uiso 1 1 calc R U . . .
H19B H 0.524158 0.452857 0.239797 0.034 Uiso 1 1 calc R U . . .
H19C H 0.403104 0.457280 0.189873 0.034 Uiso 1 1 calc R U . . .
C20 C 0.44941(11) 0.45889(8) 0.35813(10) 0.0230(3) Uani 1 1 d . . . . .
H20A H 0.450614 0.438586 0.411743 0.034 Uiso 1 1 calc R U . . .
H20B H 0.388172 0.490583 0.329675 0.034 Uiso 1 1 calc R U . . .
H20C H 0.509856 0.491096 0.369909 0.034 Uiso 1 1 calc R U . . .
C21 C 0.22665(9) 0.32703(7) 0.46578(8) 0.0146(2) Uani 1 1 d . . . . .
C22 C 0.20332(10) 0.40759(7) 0.42256(9) 0.0170(3) Uani 1 1 d . . . . .
C23 C 0.10237(10) 0.43266(7) 0.42698(9) 0.0204(3) Uani 1 1 d . . . . .
H23A H 0.115774 0.470608 0.473682 0.025 Uiso 1 1 calc R U . . .
H23B H 0.056769 0.457354 0.372786 0.025 Uiso 1 1 calc R U . . .
C24 C 0.05318(10) 0.35862(7) 0.44318(9) 0.0175(3) Uani 1 1 d . . . . .
C25 C 0.19306(10) 0.40451(8) 0.32996(9) 0.0212(3) Uani 1 1 d . . . . .
H25A H 0.185711 0.457583 0.307064 0.032 Uiso 1 1 calc R U . . .
H25B H 0.133028 0.373690 0.295443 0.032 Uiso 1 1 calc R U . . .
H25C H 0.253928 0.380311 0.328479 0.032 Uiso 1 1 calc R U . . .
C26 C 0.28618(10) 0.46767(7) 0.47141(9) 0.0217(3) Uani 1 1 d . . . . .
H26A H 0.267925 0.518516 0.443212 0.032 Uiso 1 1 calc R U . . .
H26B H 0.351454 0.450634 0.472159 0.032 Uiso 1 1 calc R U . . .
H26C H 0.291864 0.472088 0.529940 0.032 Uiso 1 1 calc R U . . .
C27 C -0.00315(10) 0.37577(8) 0.49981(10) 0.0223(3) Uani 1 1 d . . . . .
H27A H -0.061596 0.409584 0.469159 0.034 Uiso 1 1 calc R U . . .
H27B H 0.042958 0.401970 0.551908 0.034 Uiso 1 1 calc R U . . .
H27C H -0.026887 0.326723 0.514625 0.034 Uiso 1 1 calc R U . . .
C28 C -0.02153(10) 0.32379(8) 0.35932(9) 0.0221(3) Uani 1 1 d . . . . .
H28A H -0.072159 0.363181 0.327643 0.033 Uiso 1 1 calc R U . . .
H28B H -0.055829 0.278824 0.371009 0.033 Uiso 1 1 calc R U . . .
H28C H 0.015409 0.306987 0.325446 0.033 Uiso 1 1 calc R U . . .
C29 C 0.15695(9) 0.26227(7) 0.56046(8) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.20912(10) 0.29512(8) 0.64233(9) 0.0184(3) Uani 1 1 d . . . . .
C31 C 0.22214(11) 0.25052(9) 0.71390(9) 0.0233(3) Uani 1 1 d . . . . .
H31 H 0.256376 0.272591 0.768950 0.028 Uiso 1 1 calc R U . . .
C32 C 0.18621(11) 0.17488(9) 0.70628(10) 0.0261(3) Uani 1 1 d . . . . .
H32 H 0.198170 0.144572 0.755649 0.031 Uiso 1 1 calc R U . . .
C33 C 0.13281(11) 0.14380(8) 0.62632(9) 0.0228(3) Uani 1 1 d . . . . .
H33 H 0.107144 0.092142 0.621274 0.027 Uiso 1 1 calc R U . . .
C34 C 0.11563(10) 0.18659(7) 0.55262(9) 0.0173(3) Uani 1 1 d . . . . .
C35 C 0.25228(11) 0.37732(8) 0.65664(9) 0.0220(3) Uani 1 1 d . . . . .
H35 H 0.229403 0.403539 0.599956 0.026 Uiso 1 1 calc R U . . .
C36 C 0.36912(11) 0.37521(9) 0.69638(10) 0.0271(3) Uani 1 1 d . . . . .
H36A H 0.395605 0.428629 0.706505 0.041 Uiso 1 1 calc R U . . .
H36B H 0.392987 0.348804 0.657480 0.041 Uiso 1 1 calc R U . . .
H36C H 0.393262 0.346867 0.750501 0.041 Uiso 1 1 calc R U . . .
C37 C 0.21434(12) 0.42623(9) 0.71295(11) 0.0315(3) Uani 1 1 d . . . . .
H37A H 0.240848 0.479479 0.717734 0.047 Uiso 1 1 calc R U . . .
H37B H 0.238212 0.402739 0.769702 0.047 Uiso 1 1 calc R U . . .
H37C H 0.139835 0.427581 0.687224 0.047 Uiso 1 1 calc R U . . .
C38 C 0.04834(10) 0.15036(7) 0.46772(9) 0.0187(3) Uani 1 1 d . . . . .
H38 H 0.050943 0.184338 0.421442 0.022 Uiso 1 1 calc R U . . .
C39 C 0.08104(11) 0.06805(8) 0.45528(10) 0.0260(3) Uani 1 1 d . . . . .
H39A H 0.036262 0.048884 0.398656 0.039 Uiso 1 1 calc R U . . .
H39B H 0.076470 0.033285 0.498761 0.039 Uiso 1 1 calc R U . . .
H39C H 0.151332 0.069282 0.460468 0.039 Uiso 1 1 calc R U . . .
C40 C -0.06248(10) 0.14796(8) 0.45886(10) 0.0231(3) Uani 1 1 d . . . . .
H40A H -0.106448 0.127209 0.402762 0.035 Uiso 1 1 calc R U . . .
H40B H -0.084574 0.200808 0.464917 0.035 Uiso 1 1 calc R U . . .
H40C H -0.066868 0.114342 0.503265 0.035 Uiso 1 1 calc R U . . .
C41 C 0.36036(10) 0.15898(7) 0.54224(9) 0.0185(3) Uani 1 1 d . . . . .
H41A H 0.292024 0.135909 0.526185 0.022 Uiso 1 1 calc R U . . .
H41B H 0.399607 0.122762 0.522400 0.022 Uiso 1 1 calc R U . . .
C42 C 0.41235(11) 0.16258(8) 0.63921(9) 0.0244(3) Uani 1 1 d . . . . .
H42A H 0.423526 0.109519 0.662390 0.037 Uiso 1 1 calc R U . . .
H42B H 0.369045 0.191179 0.660926 0.037 Uiso 1 1 calc R U . . .
H42C H 0.477856 0.189363 0.656580 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1967(5) . ?
Al1 C41 1.9852(13) . ?
Al1 C21 1.9913(13) . ?
Al1 C1 2.1507(13) . ?
N1 C1 1.3095(15) . ?
N1 C9 1.4676(16) . ?
N1 C4 1.5444(16) . ?
N2 C21 1.4138(15) . ?
N2 C29 1.4405(16) . ?
N2 C24 1.4996(16) . ?
C1 C2 1.5381(17) . ?
C2 C6 1.5261(17) . ?
C2 C3 1.5388(18) . ?
C2 C5 1.5447(18) . ?
C3 C4 1.5278(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.5218(19) . ?
C4 C8 1.5257(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.4075(17) . ?
C9 C10 1.4084(18) . ?
C10 C11 1.3959(19) . ?
C10 C15 1.5228(17) . ?
C11 C12 1.378(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3940(18) . ?
C13 H13 0.9500 . ?
C14 C18 1.5247(17) . ?
C15 C17 1.535(2) . ?
C15 C16 1.5419(19) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.5375(18) . ?
C18 C19 1.5378(17) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5395(16) . ?
C22 C26 1.5404(18) . ?
C22 C25 1.5407(18) . ?
C22 C23 1.5483(16) . ?
C23 C24 1.5343(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.526(2) . ?
C24 C27 1.5308(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.4109(17) . ?
C29 C30 1.4151(19) . ?
C30 C31 1.3962(19) . ?
C30 C35 1.5194(18) . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3975(19) . ?
C33 H33 0.9500 . ?
C34 C38 1.5178(19) . ?
C35 C36 1.537(2) . ?
C35 C37 1.5415(18) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.5304(18) . ?
C38 C40 1.5413(17) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.526(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Al1 C21 118.45(5) . . ?
C41 Al1 C1 100.39(5) . . ?
C21 Al1 C1 115.19(5) . . ?
C41 Al1 Cl1 108.07(4) . . ?
C21 Al1 Cl1 109.37(4) . . ?
C1 Al1 Cl1 104.14(4) . . ?
C1 N1 C9 126.48(11) . . ?
C1 N1 C4 116.04(10) . . ?
C9 N1 C4 117.26(9) . . ?
C21 N2 C29 122.09(10) . . ?
C21 N2 C24 112.90(10) . . ?
C29 N2 C24 121.35(9) . . ?
N1 C1 C2 107.41(10) . . ?
N1 C1 Al1 132.60(9) . . ?
C2 C1 Al1 119.79(8) . . ?
C6 C2 C1 113.86(10) . . ?
C6 C2 C3 111.49(12) . . ?
C1 C2 C3 104.02(10) . . ?
C6 C2 C5 108.56(11) . . ?
C1 C2 C5 107.72(11) . . ?
C3 C2 C5 111.11(10) . . ?
C4 C3 C2 106.13(11) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C7 C4 C8 107.69(11) . . ?
C7 C4 C3 111.65(12) . . ?
C8 C4 C3 114.50(11) . . ?
C7 C4 N1 111.74(10) . . ?
C8 C4 N1 111.13(11) . . ?
C3 C4 N1 100.10(9) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 121.69(11) . . ?
C14 C9 N1 119.48(11) . . ?
C10 C9 N1 118.76(11) . . ?
C11 C10 C9 117.46(12) . . ?
C11 C10 C15 116.81(12) . . ?
C9 C10 C15 125.59(11) . . ?
C12 C11 C10 121.81(13) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.67(12) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.56(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 117.76(12) . . ?
C13 C14 C18 117.04(11) . . ?
C9 C14 C18 124.99(11) . . ?
C10 C15 C17 110.39(12) . . ?
C10 C15 C16 112.57(11) . . ?
C17 C15 C16 108.92(12) . . ?
C10 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 108.97(11) . . ?
C14 C18 C19 113.19(10) . . ?
C20 C18 C19 108.70(10) . . ?
C14 C18 H18 108.6 . . ?
C20 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 107.36(10) . . ?
N2 C21 Al1 126.01(8) . . ?
C22 C21 Al1 126.29(8) . . ?
C21 C22 C26 111.64(11) . . ?
C21 C22 C25 112.27(10) . . ?
C26 C22 C25 108.23(10) . . ?
C21 C22 C23 104.43(9) . . ?
C26 C22 C23 108.75(10) . . ?
C25 C22 C23 111.46(11) . . ?
C24 C23 C22 107.00(10) . . ?
C24 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N2 C24 C28 111.50(10) . . ?
N2 C24 C27 112.67(11) . . ?
C28 C24 C27 108.97(11) . . ?
N2 C24 C23 101.79(9) . . ?
C28 C24 C23 110.57(11) . . ?
C27 C24 C23 111.20(10) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.52(12) . . ?
C34 C29 N2 120.37(12) . . ?
C30 C29 N2 120.09(11) . . ?
C31 C30 C29 119.09(12) . . ?
C31 C30 C35 117.81(12) . . ?
C29 C30 C35 123.10(12) . . ?
C32 C31 C30 121.33(14) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 119.42(13) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 121.50(13) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 119.01(13) . . ?
C33 C34 C38 117.76(11) . . ?
C29 C34 C38 123.15(12) . . ?
C30 C35 C36 110.59(11) . . ?
C30 C35 C37 112.31(11) . . ?
C36 C35 C37 109.79(12) . . ?
C30 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C37 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 113.59(12) . . ?
C34 C38 C40 109.53(10) . . ?
C39 C38 C40 109.11(10) . . ?
C34 C38 H38 108.2 . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Al1 117.28(9) . . ?
C42 C41 H41A 108.0 . . ?
Al1 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
Al1 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.059



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
