# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1thf2
_database_code_depnum_ccdc_archive 'CCDC 2095418'
loop_
_audit_author_name
_audit_author_address
'Louis Morris'
;Institute for Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT915_1thf2               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         29 %
RESPONSE: Unfortunately, a low coverage of Friedel Pairs was measured for this sample
;
# Added during the CSD deposition process: Friday 09 July 2021 08:32 AM
# end Validation Reply Form

_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H34 Al N2 O2, C4 H8 O, C32 H36 B'
_chemical_formula_sum            'C50 H78 Al B N2 O3'
_chemical_formula_weight         792.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.966(3)
_cell_length_b                   15.946(3)
_cell_length_c                   12.986(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.09(3)
_cell_angle_gamma                90
_cell_volume                     2390.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46910
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58430
_diffrn_reflns_point_group_measured_fraction_full 0.670
_diffrn_reflns_point_group_measured_fraction_max 0.653
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         3.823
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.275
_reflns_Friedel_fraction_full    0.317
_reflns_Friedel_fraction_max     0.293
_reflns_number_gt                5296
_reflns_number_total             6155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.074) H1B(0.074) H1C(0.074) H2A(0.066) H2B(0.066) H2C(0.066)
 H3A(0.053) H3B(0.053) H4A(0.055) H4B(0.055) H5A(0.079) H5B(0.079) H5C(0.079)
 H6A(0.067) H6B(0.067) H6C(0.067) H7A(0.052) H7B(0.052) H8A(0.048) H8B(0.048)
 H9A(0.046) H9B(0.046) H10A(0.049) H10B(0.049) H11A(0.056) H11B(0.056)
 H12A(0.059) H12B(0.059) H13A(0.062) H13B(0.062) H14A(0.05) H14B(0.05)
 H47A(0.07) H47B(0.07) H48A(0.099) H48B(0.099) H48C(0.099) H48D(0.099)
 H50A(0.101) H50B(0.101) H50C(0.101) H50D(0.101) H49A(0.098) H49B(0.098)
 H49C(0.098) H49D(0.098) H16(0.032) H18(0.036) H20(0.033) H21A(0.055)
 H21B(0.055) H21C(0.055) H22A(0.056) H22B(0.056) H22C(0.056) H24(0.036)
 H26(0.044) H28(0.035) H29A(0.062) H29B(0.062) H29C(0.062) H30A(0.069)
 H30B(0.069) H30C(0.069) H32(0.035) H34(0.044) H36(0.038) H37A(0.061)
 H37B(0.061) H37C(0.061) H38A(0.071) H38B(0.071) H38C(0.071) H40(0.036)
 H42(0.039) H44(0.033) H45A(0.065) H45B(0.065) H45C(0.065) H46A(0.055)
 H46B(0.055) H46C(0.055)
 Fixed X: H1A(0.8804) H1B(0.8654) H1C(0.8054) H2A(0.6917) H2B(0.7946)
 H2C(0.8129) H3A(0.6912) H3B(0.5946) H4A(0.5214) H4B(0.6226) H5A(0.5231)
 H5B(0.4122) H5C(0.4132) H6A(0.3581) H6B(0.3546) H6C(0.4278) H7A(0.9045)
 H7B(0.81) H8A(0.7936) H8B(0.9275) H9A(0.8996) H9B(0.8167) H10A(0.6578)
 H10B(0.7289) H11A(0.6147) H11B(0.5499) H12A(0.4597) H12B(0.3765) H13A(0.3377)
 H13B(0.4706) H14A(0.3578) H14B(0.4508) H47A(-0.0065) H47B(-0.0781) H48A(-
 0.1703) H48B(-0.2434) H48C(-0.1644) H48D(-0.2289) H50A(-0.2084) H50B(-0.131)
 H50C(-0.1322) H50D(-0.1817) H49A(-0.2872) H49B(-0.1671) H49C(-0.2935) H49D(-
 0.2737) H16(-0.0828) H18(-0.327) H20(0.0051) H21A(-0.2871) H21B(-0.3832) H21C(-
 0.3201) H22A(-0.2205) H22B(-0.1331) H22C(-0.262) H24(0.0336) H26(0.3111)
 H28(0.348) H29A(0.0062) H29B(0.1138) H29C(0.0751) H30A(0.5125) H30B(0.4925)
 H30C(0.513) H32(0.1404) H34(0.1147) H36(0.1262) H37A(0.1348) H37B(0.1649)
 H37C(0.0356) H38A(0.1833) H38B(0.057) H38C(0.0782) H40(0.3346) H42(0.3884)
 H44(0.0914) H45A(0.5455) H45B(0.5349) H45C(0.4908) H46A(0.1416) H46B(0.2535)
 H46C(0.1436)
 Fixed Y: H1A(0.2694) H1B(0.2324) H1C(0.3173) H2A(0.1039) H2B(0.1014)
 H2C(0.1404) H3A(0.1918) H3B(0.1561) H4A(0.2726) H4B(0.3287) H5A(0.4265)
 H5B(0.3929) H5C(0.4018) H6A(0.259) H6B(0.251) H6C(0.1875) H7A(0.3213)
 H7B(0.3907) H8A(0.3541) H8B(0.3391) H9A(0.1986) H9B(0.2156) H10A(0.2244)
 H10B(0.1568) H11A(0.4519) H11B(0.4794) H12A(0.5182) H12B(0.4875) H13A(0.3929)
 H13B(0.3845) H14A(0.3178) H14B(0.2719) H47A(0.5393) H47B(0.5785) H48A(0.4843)
 H48B(0.5445) H48C(0.5019) H48D(0.5157) H50A(0.7085) H50B(0.7124) H50C(0.6804)
 H50D(0.7324) H49A(0.6045) H49B(0.5784) H49C(0.6412) H49D(0.6084) H16(0.5045)
 H18(0.6223) H20(0.632) H21A(0.5413) H21B(0.5554) H21C(0.4686) H22A(0.7482)
 H22B(0.7007) H22C(0.6703) H24(0.4566) H26(0.3938) H28(0.5358) H29A(0.397)
 H29B(0.3729) H29C(0.3144) H30A(0.4169) H30B(0.4904) H30C(0.5101) H32(0.3694)
 H34(0.3204) H36(0.5574) H37A(0.2277) H37B(0.2067) H37C(0.2202) H38A(0.492)
 H38B(0.5224) H38C(0.4314) H40(0.5687) H42(0.8166) H44(0.7191) H45A(0.6442)
 H45B(0.7309) H45C(0.6491) H46A(0.8889) H46B(0.905) H46C(0.8657)
 Fixed Z: H1A(0.9518) H1B(1.0561) H1C(0.9994) H2A(0.8237) H2B(0.9493)
 H2C(0.848) H3A(1.0406) H3B(0.9236) H4A(0.9795) H4B(0.983) H5A(0.8444)
 H5B(0.8502) H5C(0.7304) H6A(0.6872) H6B(0.8059) H6C(0.7738) H7A(0.7779)
 H7B(0.7136) H8A(0.5377) H8B(0.6163) H9A(0.6356) H9B(0.5032) H10A(0.5321)
 H10B(0.6269) H11A(0.5871) H11B(0.6592) H12A(0.4482) H12B(0.4995) H13A(0.3502)
 H13B(0.3829) H14A(0.5075) H14B(0.4807) H47A(1.0792) H47B(0.9553) H48A(1.0556)
 H48B(0.9511) H48C(1.0907) H48D(0.9552) H50A(1.0302) H50B(1.1652) H50C(1.1788)
 H50D(1.0634) H49A(1.0848) H49B(1.1888) H49C(0.9717) H49D(1.0936) H16(0.5088)
 H18(0.5619) H20(0.8011) H21A(0.3426) H21B(0.3825) H21C(0.4035) H22A(0.7297)
 H22B(0.8411) H22C(0.7747) H24(0.8311) H26(1.1252) H28(0.8906) H29A(0.9883)
 H29B(1.1047) H29C(0.9964) H30A(1.1039) H30B(1.1731) H30C(1.0656) H32(0.7042)
 H34(0.39) H36(0.4951) H37A(0.6479) H37B(0.5467) H37C(0.5209) H38A(0.3195)
 H38B(0.286) H38C(0.2542) H40(0.7054) H42(0.7399) H44(0.7114) H45A(0.7976)
 H45B(0.7367) H45C(0.6624) H46A(0.6564) H46B(0.7727) H46C(0.7746)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.62286(7) 0.28691(6) 0.75125(7) 0.02940(19) Uani 1 1 d . . . . .
H1 H 0.672(3) 0.375(3) 0.798(3) 0.043(10) Uiso 1 1 d . . . . .
H2 H 0.569(4) 0.209(3) 0.686(4) 0.055(12) Uiso 1 1 d . . . . .
O1 O 0.74143(19) 0.27335(15) 0.69313(19) 0.0376(5) Uani 1 1 d . U . . .
O2 O 0.5212(2) 0.35751(16) 0.6088(2) 0.0431(6) Uani 1 1 d . U . . .
N1 N 0.7239(2) 0.21654(18) 0.9030(2) 0.0357(6) Uani 1 1 d . U . . .
N2 N 0.5037(2) 0.3005(2) 0.8214(3) 0.0429(7) Uani 1 1 d . U . . .
C1 C 0.8279(3) 0.2630(3) 0.9848(3) 0.0492(9) Uani 1 1 d . U . . .
H1A H 0.8804 0.2694 0.9518 0.074 Uiso 1 1 calc R U . . .
H1B H 0.8654 0.2324 1.0561 0.074 Uiso 1 1 calc R U . . .
H1C H 0.8054 0.3173 0.9994 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7588(3) 0.1332(2) 0.8789(3) 0.0439(8) Uani 1 1 d . U . . .
H2A H 0.6917 0.1039 0.8237 0.066 Uiso 1 1 calc R U . . .
H2B H 0.7946 0.1014 0.9493 0.066 Uiso 1 1 calc R U . . .
H2C H 0.8129 0.1404 0.8480 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6450(3) 0.2037(3) 0.9589(3) 0.0441(8) Uani 1 1 d . U . . .
H3A H 0.6912 0.1918 1.0406 0.053 Uiso 1 1 calc R U . . .
H3B H 0.5946 0.1561 0.9236 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5724(3) 0.2817(3) 0.9444(3) 0.0456(8) Uani 1 1 d . U . . .
H4A H 0.5214 0.2726 0.9795 0.055 Uiso 1 1 calc R U . . .
H4B H 0.6226 0.3287 0.9830 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4590(3) 0.3883(3) 0.8106(4) 0.0525(9) Uani 1 1 d . U . . .
H5A H 0.5231 0.4265 0.8444 0.079 Uiso 1 1 calc R U . . .
H5B H 0.4122 0.3929 0.8502 0.079 Uiso 1 1 calc R U . . .
H5C H 0.4132 0.4018 0.7304 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4022(3) 0.2446(3) 0.7673(3) 0.0443(8) Uani 1 1 d . U . . .
H6A H 0.3581 0.2590 0.6872 0.067 Uiso 1 1 calc R U . . .
H6B H 0.3546 0.2510 0.8059 0.067 Uiso 1 1 calc R U . . .
H6C H 0.4278 0.1875 0.7738 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8337(3) 0.3338(2) 0.7086(3) 0.0431(8) Uani 1 1 d . U . . .
H7A H 0.9045 0.3213 0.7779 0.052 Uiso 1 1 calc R U . . .
H7B H 0.8100 0.3907 0.7136 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8503(3) 0.3224(2) 0.6025(3) 0.0404(7) Uani 1 1 d . U . . .
H8A H 0.7936 0.3541 0.5377 0.048 Uiso 1 1 calc R U . . .
H8B H 0.9275 0.3391 0.6163 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8326(3) 0.2300(2) 0.5817(3) 0.0381(7) Uani 1 1 d . U . . .
H9A H 0.8996 0.1986 0.6356 0.046 Uiso 1 1 calc R U . . .
H9B H 0.8167 0.2156 0.5032 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7291(3) 0.2142(2) 0.6020(3) 0.0406(7) Uani 1 1 d . U . . .
H10A H 0.6578 0.2244 0.5321 0.049 Uiso 1 1 calc R U . . .
H10B H 0.7289 0.1568 0.6269 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5437(3) 0.4460(2) 0.5942(3) 0.0470(8) Uani 1 1 d . U . . .
H11A H 0.6147 0.4519 0.5871 0.056 Uiso 1 1 calc R U . . .
H11B H 0.5499 0.4794 0.6592 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4412(3) 0.4719(3) 0.4853(3) 0.0494(9) Uani 1 1 d . U . . .
H12A H 0.4597 0.5182 0.4482 0.059 Uiso 1 1 calc R U . . .
H12B H 0.3765 0.4875 0.4995 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4156(4) 0.3923(3) 0.4136(3) 0.0518(9) Uani 1 1 d . U . . .
H13A H 0.3377 0.3929 0.3502 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4706 0.3845 0.3829 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4290(3) 0.3251(3) 0.5013(3) 0.0417(7) Uani 1 1 d . U . . .
H14A H 0.3578 0.3178 0.5075 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4508 0.2719 0.4807 0.050 Uiso 1 1 calc R U . . .
O3 O -0.0544(3) 0.6567(2) 1.0826(3) 0.0670(9) Uani 1 1 d . U . . .
C47 C -0.0713(4) 0.5754(3) 1.0327(4) 0.0586(10) Uani 1 1 d . U . . .
H47A H -0.0065 0.5393 1.0792 0.070 Uiso 1 1 calc R U . . .
H47B H -0.0781 0.5785 0.9553 0.070 Uiso 1 1 calc R U . . .
C48 C -0.1804(5) 0.5420(4) 1.0290(6) 0.0822(14) Uani 1 1 d . U . . .
H48A H -0.1703 0.4843 1.0556 0.099 Uiso 0.72(2) 1 calc R U P A 1
H48B H -0.2434 0.5445 0.9511 0.099 Uiso 0.72(2) 1 calc R U P A 1
H48C H -0.1644 0.5019 1.0907 0.099 Uiso 0.28(2) 1 calc R U P A 2
H48D H -0.2289 0.5157 0.9552 0.099 Uiso 0.28(2) 1 calc R U P A 2
C50 C -0.1531(6) 0.6777(4) 1.0970(6) 0.0845(15) Uani 1 1 d . U . . .
H50A H -0.2084 0.7085 1.0302 0.101 Uiso 0.72(2) 1 calc R U P A 1
H50B H -0.1310 0.7124 1.1652 0.101 Uiso 0.72(2) 1 calc R U P A 1
H50C H -0.1322 0.6804 1.1788 0.101 Uiso 0.28(2) 1 calc R U P A 2
H50D H -0.1817 0.7324 1.0634 0.101 Uiso 0.28(2) 1 calc R U P A 2
C49A C -0.2047(10) 0.5987(6) 1.1098(12) 0.082(2) Uani 0.72(2) 1 d . U P A 1
H49A H -0.2872 0.6045 1.0848 0.098 Uiso 0.72(2) 1 calc R U P A 1
H49B H -0.1671 0.5784 1.1888 0.098 Uiso 0.72(2) 1 calc R U P A 1
C49B C -0.236(2) 0.6204(18) 1.046(3) 0.081(4) Uani 0.28(2) 1 d . U P A 2
H49C H -0.2935 0.6412 0.9717 0.098 Uiso 0.28(2) 1 calc R U P A 2
H49D H -0.2737 0.6084 1.0936 0.098 Uiso 0.28(2) 1 calc R U P A 2
C15 C -0.0144(2) 0.56542(18) 0.6608(2) 0.0248(5) Uani 1 1 d . U . . .
C16 C -0.1026(2) 0.53803(19) 0.5558(2) 0.0268(5) Uani 1 1 d . U . . .
H16 H -0.0828 0.5045 0.5088 0.032 Uiso 1 1 calc R U . . .
C17 C -0.2199(2) 0.5584(2) 0.5170(2) 0.0288(6) Uani 1 1 d . U . . .
C18 C -0.2497(2) 0.6081(2) 0.5865(3) 0.0303(6) Uani 1 1 d . U . . .
H18 H -0.3270 0.6223 0.5619 0.036 Uiso 1 1 calc R U . . .
C19 C -0.1659(3) 0.6373(2) 0.6928(3) 0.0293(6) Uani 1 1 d . U . . .
C20 C -0.0505(2) 0.61419(19) 0.7287(2) 0.0272(6) Uani 1 1 d . U . . .
H20 H 0.0051 0.6320 0.8011 0.033 Uiso 1 1 calc R U . . .
C21 C -0.3108(3) 0.5282(2) 0.4008(3) 0.0364(7) Uani 1 1 d . U . . .
H21A H -0.2871 0.5413 0.3426 0.055 Uiso 1 1 calc R U . . .
H21B H -0.3832 0.5554 0.3825 0.055 Uiso 1 1 calc R U . . .
H21C H -0.3201 0.4686 0.4035 0.055 Uiso 1 1 calc R U . . .
C22 C -0.1983(3) 0.6943(2) 0.7663(3) 0.0375(7) Uani 1 1 d . U . . .
H22A H -0.2205 0.7482 0.7297 0.056 Uiso 1 1 calc R U . . .
H22B H -0.1331 0.7007 0.8411 0.056 Uiso 1 1 calc R U . . .
H22C H -0.2620 0.6703 0.7747 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1806(2) 0.50392(19) 0.8370(2) 0.0275(6) Uani 1 1 d . U . . .
C24 C 0.1132(3) 0.4593(2) 0.8778(2) 0.0298(6) Uani 1 1 d . U . . .
H24 H 0.0336 0.4566 0.8311 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1594(3) 0.4191(2) 0.9846(3) 0.0334(6) Uani 1 1 d . U . . .
C26 C 0.2787(3) 0.4219(2) 1.0547(3) 0.0367(7) Uani 1 1 d . U . . .
H26 H 0.3111 0.3938 1.1252 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3495(3) 0.4665(2) 1.0197(3) 0.0361(7) Uani 1 1 d . U . . .
C28 C 0.2999(2) 0.5062(2) 0.9131(2) 0.0294(6) Uani 1 1 d . U . . .
H28 H 0.3480 0.5358 0.8906 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0815(3) 0.3715(2) 1.0219(3) 0.0411(8) Uani 1 1 d . U . . .
H29A H 0.0062 0.3970 0.9883 0.062 Uiso 1 1 calc R U . . .
H29B H 0.1138 0.3729 1.1047 0.062 Uiso 1 1 calc R U . . .
H29C H 0.0751 0.3144 0.9964 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4787(3) 0.4714(3) 1.0977(3) 0.0458(8) Uani 1 1 d . U . . .
H30A H 0.5125 0.4169 1.1039 0.069 Uiso 1 1 calc R U . . .
H30B H 0.4925 0.4904 1.1731 0.069 Uiso 1 1 calc R U . . .
H30C H 0.5130 0.5101 1.0656 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1343(2) 0.47498(19) 0.6167(2) 0.0273(6) Uani 1 1 d . U . . .
C32 C 0.1341(2) 0.3886(2) 0.6339(2) 0.0294(6) Uani 1 1 d . U . . .
H32 H 0.1404 0.3694 0.7042 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1249(2) 0.3293(2) 0.5499(3) 0.0331(6) Uani 1 1 d . U . . .
C34 C 0.1192(2) 0.3586(2) 0.4460(3) 0.0370(7) Uani 1 1 d . U . . .
H34 H 0.1147 0.3204 0.3900 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1203(3) 0.4436(2) 0.4255(3) 0.0357(7) Uani 1 1 d . U . . .
C36 C 0.1268(2) 0.5003(2) 0.5101(3) 0.0319(6) Uani 1 1 d . U . . .
H36 H 0.1262 0.5574 0.4951 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1140(3) 0.2378(2) 0.5680(3) 0.0409(8) Uani 1 1 d . U . . .
H37A H 0.1348 0.2277 0.6479 0.061 Uiso 1 1 calc R U . . .
H37B H 0.1649 0.2067 0.5467 0.061 Uiso 1 1 calc R U . . .
H37C H 0.0356 0.2202 0.5209 0.061 Uiso 1 1 calc R U . . .
C38 C 0.1086(3) 0.4752(3) 0.3108(3) 0.0476(9) Uani 1 1 d . U . . .
H38A H 0.1833 0.4920 0.3195 0.071 Uiso 1 1 calc R U . . .
H38B H 0.0570 0.5224 0.2860 0.071 Uiso 1 1 calc R U . . .
H38C H 0.0782 0.4314 0.2542 0.071 Uiso 1 1 calc R U . . .
C39 C 0.1984(2) 0.6289(2) 0.7079(2) 0.0270(6) Uani 1 1 d . U . . .
C40 C 0.3085(2) 0.6219(2) 0.7117(2) 0.0296(6) Uani 1 1 d . U . . .
H40 H 0.3346 0.5687 0.7054 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3800(2) 0.6901(2) 0.7242(3) 0.0334(6) Uani 1 1 d . U . . .
C42 C 0.3414(2) 0.7704(2) 0.7316(3) 0.0324(6) Uani 1 1 d . U . . .
H42 H 0.3884 0.8166 0.7399 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2320(2) 0.7815(2) 0.7265(2) 0.0307(6) Uani 1 1 d . U . . .
C44 C 0.1639(2) 0.7110(2) 0.7148(2) 0.0275(6) Uani 1 1 d . U . . .
H44 H 0.0914 0.7191 0.7114 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4987(3) 0.6774(3) 0.7308(3) 0.0431(8) Uani 1 1 d . U . . .
H45A H 0.5455 0.6442 0.7976 0.065 Uiso 1 1 calc R U . . .
H45B H 0.5349 0.7309 0.7367 0.065 Uiso 1 1 calc R U . . .
H45C H 0.4908 0.6491 0.6624 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1888(3) 0.8681(2) 0.7332(3) 0.0369(7) Uani 1 1 d . U . . .
H46A H 0.1416 0.8889 0.6564 0.055 Uiso 1 1 calc R U . . .
H46B H 0.2535 0.9050 0.7727 0.055 Uiso 1 1 calc R U . . .
H46C H 0.1436 0.8657 0.7746 0.055 Uiso 1 1 calc R U . . .
B1 B 0.1246(3) 0.5443(2) 0.7057(3) 0.0255(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.55(4) . ?
Al1 H2 1.49(5) . ?
Al1 O1 2.009(2) . ?
Al1 O2 2.051(3) . ?
Al1 N1 2.123(3) . ?
Al1 N2 2.133(3) . ?
O1 C7 1.478(4) . ?
O1 C10 1.464(4) . ?
O2 C11 1.471(5) . ?
O2 C14 1.458(4) . ?
N1 C1 1.480(5) . ?
N1 C2 1.483(5) . ?
N1 C3 1.513(4) . ?
N2 C4 1.463(5) . ?
N2 C5 1.497(5) . ?
N2 C6 1.476(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.499(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.497(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.492(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O3 C47 1.420(6) . ?
O3 C50 1.416(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.492(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C48 C49A 1.522(11) . ?
C48 C49B 1.51(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 C49A 1.471(10) . ?
C50 C49B 1.33(3) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C15 C16 1.393(4) . ?
C15 C20 1.406(4) . ?
C15 B1 1.657(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(4) . ?
C17 C18 1.382(4) . ?
C17 C21 1.510(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 C20 1.399(4) . ?
C19 C22 1.510(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.405(4) . ?
C23 C28 1.406(4) . ?
C23 B1 1.650(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 C26 1.393(5) . ?
C25 C29 1.507(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(5) . ?
C27 C28 1.386(4) . ?
C27 C30 1.515(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.395(5) . ?
C31 C36 1.402(4) . ?
C31 B1 1.645(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.408(4) . ?
C33 C34 1.397(5) . ?
C33 C37 1.494(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 C36 1.396(4) . ?
C35 C38 1.513(5) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.411(4) . ?
C39 C44 1.400(4) . ?
C39 B1 1.648(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(4) . ?
C41 C42 1.393(5) . ?
C41 C45 1.515(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.401(4) . ?
C43 C44 1.394(4) . ?
C43 C46 1.508(5) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Al1 H2 170(2) . . ?
O1 Al1 H1 90.0(14) . . ?
O1 Al1 H2 86.4(16) . . ?
O1 Al1 O2 90.43(11) . . ?
O1 Al1 N1 92.17(11) . . ?
O1 Al1 N2 177.18(12) . . ?
O2 Al1 H1 80.7(15) . . ?
O2 Al1 H2 89.9(17) . . ?
O2 Al1 N1 177.20(12) . . ?
O2 Al1 N2 92.08(12) . . ?
N1 Al1 H1 98.2(15) . . ?
N1 Al1 H2 91.3(17) . . ?
N1 Al1 N2 85.30(12) . . ?
N2 Al1 H1 89.1(14) . . ?
N2 Al1 H2 94.9(17) . . ?
C7 O1 Al1 126.1(2) . . ?
C10 O1 Al1 123.51(18) . . ?
C10 O1 C7 108.3(2) . . ?
C11 O2 Al1 124.0(2) . . ?
C14 O2 Al1 125.4(2) . . ?
C14 O2 C11 109.9(3) . . ?
C1 N1 Al1 112.1(2) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C3 108.5(3) . . ?
C2 N1 Al1 113.3(2) . . ?
C2 N1 C3 108.6(3) . . ?
C3 N1 Al1 104.5(2) . . ?
C4 N2 Al1 104.22(19) . . ?
C4 N2 C5 108.2(3) . . ?
C4 N2 C6 111.3(3) . . ?
C5 N2 Al1 112.3(2) . . ?
C6 N2 Al1 113.4(2) . . ?
C6 N2 C5 107.3(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.3(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 109.8(3) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 H7A 111.0 . . ?
O1 C7 H7B 111.0 . . ?
O1 C7 C8 104.0(3) . . ?
H7A C7 H7B 109.0 . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C7 C8 H8A 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 C7 102.2(3) . . ?
C9 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C8 C9 C10 102.1(3) . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
O1 C10 C9 104.8(3) . . ?
O1 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
O2 C11 H11A 110.9 . . ?
O2 C11 H11B 110.9 . . ?
O2 C11 C12 104.1(3) . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C11 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C11 C12 C13 101.6(3) . . ?
H12A C12 H12B 109.3 . . ?
C13 C12 H12A 111.4 . . ?
C13 C12 H12B 111.4 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C14 C13 C12 102.2(3) . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
O2 C14 C13 103.5(3) . . ?
O2 C14 H14A 111.1 . . ?
O2 C14 H14B 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C50 O3 C47 108.3(4) . . ?
O3 C47 H47A 110.4 . . ?
O3 C47 H47B 110.4 . . ?
O3 C47 C48 106.8(4) . . ?
H47A C47 H47B 108.6 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C47 C48 H48C 111.4 . . ?
C47 C48 H48D 111.4 . . ?
C47 C48 C49A 104.9(5) . . ?
C47 C48 C49B 101.9(10) . . ?
H48A C48 H48B 108.9 . . ?
H48C C48 H48D 109.3 . . ?
C49A C48 H48A 110.8 . . ?
C49A C48 H48B 110.8 . . ?
C49B C48 H48C 111.4 . . ?
C49B C48 H48D 111.4 . . ?
O3 C50 H50A 110.3 . . ?
O3 C50 H50B 110.3 . . ?
O3 C50 H50C 109.7 . . ?
O3 C50 H50D 109.7 . . ?
O3 C50 C49A 107.3(6) . . ?
H50A C50 H50B 108.5 . . ?
H50C C50 H50D 108.2 . . ?
C49A C50 H50A 110.3 . . ?
C49A C50 H50B 110.3 . . ?
C49B C50 O3 110.0(11) . . ?
C49B C50 H50C 109.7 . . ?
C49B C50 H50D 109.7 . . ?
C48 C49A H49A 111.7 . . ?
C48 C49A H49B 111.7 . . ?
C50 C49A C48 100.6(6) . . ?
C50 C49A H49A 111.7 . . ?
C50 C49A H49B 111.7 . . ?
H49A C49A H49B 109.4 . . ?
C48 C49B H49C 110.0 . . ?
C48 C49B H49D 110.0 . . ?
C50 C49B C48 108.3(17) . . ?
C50 C49B H49C 110.0 . . ?
C50 C49B H49D 110.0 . . ?
H49C C49B H49D 108.4 . . ?
C16 C15 C20 115.4(2) . . ?
C16 C15 B1 123.8(2) . . ?
C20 C15 B1 120.7(2) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C21 120.6(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C21 120.8(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C22 120.8(3) . . ?
C20 C19 C22 120.7(3) . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.1(3) . . ?
C19 C20 H20 118.4 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.0(3) . . ?
C24 C23 B1 122.0(2) . . ?
C28 C23 B1 122.9(2) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.4(3) . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 C29 120.3(3) . . ?
C26 C25 C29 120.9(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C30 120.1(3) . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 C30 120.9(3) . . ?
C23 C28 H28 118.3 . . ?
C27 C28 C23 123.5(3) . . ?
C27 C28 H28 118.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.0(3) . . ?
C32 C31 B1 122.9(3) . . ?
C36 C31 B1 120.5(3) . . ?
C31 C32 H32 118.5 . . ?
C31 C32 C33 123.0(3) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C37 121.0(3) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C37 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 C38 120.8(3) . . ?
C36 C35 C38 120.1(3) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.9(3) . . ?
C35 C36 H36 118.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B1 120.4(3) . . ?
C44 C39 C40 114.9(3) . . ?
C44 C39 B1 124.6(2) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 C39 123.5(3) . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C42 119.0(3) . . ?
C40 C41 C45 120.5(3) . . ?
C42 C41 C45 120.4(3) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C46 120.6(3) . . ?
C44 C43 C42 118.7(3) . . ?
C44 C43 C46 120.7(2) . . ?
C39 C44 H44 118.1 . . ?
C43 C44 C39 123.8(3) . . ?
C43 C44 H44 118.1 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 B1 C15 109.9(2) . . ?
C31 B1 C15 108.0(2) . . ?
C31 B1 C23 109.0(2) . . ?
C31 B1 C39 109.4(2) . . ?
C39 B1 C15 111.7(2) . . ?
C39 B1 C23 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C7 C8 -148.8(2) . . . . ?
Al1 O1 C10 C9 176.1(2) . . . . ?
Al1 O2 C11 C12 -174.1(2) . . . . ?
Al1 O2 C14 C13 -158.6(2) . . . . ?
Al1 N1 C3 C4 -37.5(3) . . . . ?
Al1 N2 C4 C3 -45.2(3) . . . . ?
O1 C7 C8 C9 -36.1(4) . . . . ?
O2 C11 C12 C13 -35.6(4) . . . . ?
N1 C3 C4 N2 58.6(4) . . . . ?
C1 N1 C3 C4 82.3(4) . . . . ?
C2 N1 C3 C4 -158.8(3) . . . . ?
C5 N2 C4 C3 -164.9(3) . . . . ?
C6 N2 C4 C3 77.5(3) . . . . ?
C7 O1 C10 C9 11.5(4) . . . . ?
C7 C8 C9 C10 43.0(3) . . . . ?
C8 C9 C10 O1 -33.8(3) . . . . ?
C10 O1 C7 C8 15.3(4) . . . . ?
C11 O2 C14 C13 12.3(4) . . . . ?
C11 C12 C13 C14 43.1(4) . . . . ?
C12 C13 C14 O2 -34.1(4) . . . . ?
C14 O2 C11 C12 14.8(4) . . . . ?
O3 C47 C48 C49A -15.4(8) . . . . ?
O3 C47 C48 C49B 16.6(16) . . . . ?
O3 C50 C49A C48 -34.9(10) . . . . ?
O3 C50 C49B C48 19(3) . . . . ?
C47 O3 C50 C49A 27.0(8) . . . . ?
C47 O3 C50 C49B -8.2(19) . . . . ?
C47 C48 C49A C50 30.0(10) . . . . ?
C47 C48 C49B C50 -22(2) . . . . ?
C50 O3 C47 C48 -6.5(6) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C21 178.6(3) . . . . ?
C16 C15 C20 C19 -2.6(4) . . . . ?
C16 C15 B1 C23 -127.9(3) . . . . ?
C16 C15 B1 C31 -9.1(4) . . . . ?
C16 C15 B1 C39 111.2(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C17 C18 C19 C22 177.6(3) . . . . ?
C18 C19 C20 C15 2.4(5) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
C20 C15 B1 C23 52.7(4) . . . . ?
C20 C15 B1 C31 171.4(3) . . . . ?
C20 C15 B1 C39 -68.2(3) . . . . ?
C21 C17 C18 C19 -178.9(3) . . . . ?
C22 C19 C20 C15 -176.1(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C24 C25 C29 -179.3(3) . . . . ?
C24 C23 C28 C27 1.2(4) . . . . ?
C24 C23 B1 C15 27.3(4) . . . . ?
C24 C23 B1 C31 -90.9(3) . . . . ?
C24 C23 B1 C39 149.8(3) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
C25 C26 C27 C30 178.3(3) . . . . ?
C26 C27 C28 C23 0.0(5) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?
C28 C23 B1 C15 -157.4(3) . . . . ?
C28 C23 B1 C31 84.4(3) . . . . ?
C28 C23 B1 C39 -34.9(4) . . . . ?
C29 C25 C26 C27 -179.5(3) . . . . ?
C30 C27 C28 C23 -180.0(3) . . . . ?
C31 C32 C33 C34 2.0(4) . . . . ?
C31 C32 C33 C37 -174.3(3) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C32 C31 B1 C15 -90.6(3) . . . . ?
C32 C31 B1 C23 28.8(3) . . . . ?
C32 C31 B1 C39 147.6(3) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C34 C35 C38 -177.1(3) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
C36 C31 B1 C15 80.3(3) . . . . ?
C36 C31 B1 C23 -160.3(2) . . . . ?
C36 C31 B1 C39 -41.5(3) . . . . ?
C37 C33 C34 C35 175.0(3) . . . . ?
C38 C35 C36 C31 178.1(3) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C39 C40 C41 C45 178.3(3) . . . . ?
C40 C39 C44 C43 -1.0(4) . . . . ?
C40 C39 B1 C15 -162.2(2) . . . . ?
C40 C39 B1 C23 76.3(3) . . . . ?
C40 C39 B1 C31 -42.7(3) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C41 C42 C43 C46 -179.3(3) . . . . ?
C42 C43 C44 C39 0.1(4) . . . . ?
C44 C39 C40 C41 1.6(4) . . . . ?
C44 C39 B1 C15 22.7(4) . . . . ?
C44 C39 B1 C23 -98.8(3) . . . . ?
C44 C39 B1 C31 142.2(3) . . . . ?
C45 C41 C42 C43 -179.4(3) . . . . ?
C46 C43 C44 C39 179.9(3) . . . . ?
B1 C15 C16 C17 -178.1(3) . . . . ?
B1 C15 C20 C19 176.9(3) . . . . ?
B1 C23 C24 C25 174.9(3) . . . . ?
B1 C23 C28 C27 -174.4(3) . . . . ?
B1 C31 C32 C33 170.1(2) . . . . ?
B1 C31 C36 C35 -171.9(3) . . . . ?
B1 C39 C40 C41 -174.0(3) . . . . ?
B1 C39 C44 C43 174.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, pentane mixture'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4Al
_database_code_depnum_ccdc_archive 'CCDC 2095422'
loop_
_audit_author_name
_audit_author_address
'Louis Morris'
;Institute for Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H67 Al2 N6), 2(C32 H36 B), C7 H8'
_chemical_formula_sum            'C157 H214 Al4 B2 N12'
_chemical_formula_weight         2398.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.130(2)
_cell_length_b                   16.522(3)
_cell_length_c                   20.716(4)
_cell_angle_alpha                96.05(3)
_cell_angle_beta                 102.03(3)
_cell_angle_gamma                108.20(3)
_cell_volume                     3791.8(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    69156
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.2652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94792
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.134
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10438
_reflns_number_total             14496
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00195(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-C76
 1.51 with sigma of 0.02
 C76-C77 = C76-C81 = C78-C79
 1.39 with sigma of 0.02
 C77-C78 = C79-C80 = C80-C81
 1.38 with sigma of 0.02
 C76-C78
 2.42 with sigma of 0.04
 C77-C79
 2.39 with sigma of 0.04
 C76-C80
 2.41 with sigma of 0.04
 C78-C80 = C79-C81
 2.4 with sigma of 0.04
 C82-C77 = C82-C81
 2.52 with sigma of 0.04
 C76-C77 \\sim C77-C78 \\sim C78-C79 \\sim C79-C80 \\sim C80-C81 \\sim C81-C76
 with sigma of 0.02
 C76-C80 \\sim C76-C78 \\sim C81-C79 \\sim C77-C81 \\sim C78-C80 \\sim C77-C79
 with sigma of 0.04
 C82-C81 \\sim C82-C77
 with sigma of 0.04
3. Restrained planarity
 C76, C77, C78, C79, C80, C81, C82
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C76, C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82A(0.5) H82B(0.5) H82C(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C45(H45), C47(H47),
 C49(H49), C53(H53), C55(H55), C57(H57), C61(H61), C63(H63), C65(H65), C69(H69),
  C71(H71), C73(H73), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.52240(4) 0.41991(3) 0.29967(2) 0.03887(12) Uani 1 1 d . . . . .
H H 0.4098(18) 0.4101(13) 0.3259(10) 0.062(6) Uiso 1 1 d . . . . .
Al2 Al 0.53735(4) 0.27786(3) 0.23898(2) 0.04342(13) Uani 1 1 d . . . . .
HA H 0.6599(18) 0.2855(13) 0.2279(10) 0.057(5) Uiso 1 1 d . . . . .
N1 N 0.66278(12) 0.48001(9) 0.37127(6) 0.0416(3) Uani 1 1 d . . . . .
N2 N 0.53927(12) 0.51751(9) 0.25392(6) 0.0396(3) Uani 1 1 d . . . . .
N3 N 0.39088(14) 0.13610(11) 0.30199(8) 0.0539(4) Uani 1 1 d . . . . .
N4 N 0.57648(15) 0.14953(11) 0.33061(8) 0.0547(4) Uani 1 1 d . . . . .
N5 N 0.32576(14) 0.22562(10) 0.11178(7) 0.0520(4) Uani 1 1 d . . . . .
N6 N 0.44622(15) 0.15668(10) 0.10289(7) 0.0543(4) Uani 1 1 d . . . . .
C1 C 0.77938(19) 0.60625(14) 0.46168(9) 0.0609(5) Uani 1 1 d . . . . .
H1A H 0.7357 0.5907 0.4960 0.091 Uiso 1 1 calc R U . . .
H1B H 0.8094 0.6694 0.4657 0.091 Uiso 1 1 calc R U . . .
H1C H 0.8471 0.5850 0.4681 0.091 Uiso 1 1 calc R U . . .
C2 C 0.69584(15) 0.56552(12) 0.39267(8) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.65758(17) 0.62004(12) 0.35447(9) 0.0498(4) Uani 1 1 d . . . . .
H3 H 0.6864(17) 0.6780(13) 0.3751(10) 0.053(5) Uiso 1 1 d . . . . .
C4 C 0.59337(16) 0.59914(11) 0.28655(8) 0.0453(4) Uani 1 1 d . . . . .
C5 C 0.5916(2) 0.67414(13) 0.25193(10) 0.0598(5) Uani 1 1 d . . . . .
H5A H 0.5721 0.6548 0.2033 0.090 Uiso 1 1 calc R U . . .
H5B H 0.6707 0.7199 0.2668 0.090 Uiso 1 1 calc R U . . .
H5C H 0.5309 0.6968 0.2631 0.090 Uiso 1 1 calc R U . . .
C6 C 0.73420(15) 0.43436(12) 0.40546(7) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.70017(17) 0.39259(13) 0.45752(8) 0.0514(4) Uani 1 1 d . . . . .
C8 C 0.77282(19) 0.35031(14) 0.48889(9) 0.0615(5) Uani 1 1 d . . . . .
H8 H 0.7512 0.3208 0.5238 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8753(2) 0.35024(16) 0.47058(10) 0.0667(6) Uani 1 1 d . . . . .
H9 H 0.9243 0.3217 0.4933 0.080 Uiso 1 1 calc R U . . .
C10 C 0.90722(18) 0.39123(15) 0.41951(10) 0.0617(5) Uani 1 1 d . . . . .
H10 H 0.9785 0.3909 0.4075 0.074 Uiso 1 1 calc R U . . .
C11 C 0.83698(16) 0.43320(13) 0.38510(8) 0.0501(4) Uani 1 1 d . . . . .
C12 C 0.58809(18) 0.39337(14) 0.47921(9) 0.0565(5) Uani 1 1 d . . . . .
H12 H 0.5609 0.4384 0.4588 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6116(3) 0.4173(2) 0.55550(11) 0.0860(8) Uani 1 1 d . . . . .
H13A H 0.6345 0.3727 0.5767 0.129 Uiso 1 1 calc R U . . .
H13B H 0.5385 0.4213 0.5667 0.129 Uiso 1 1 calc R U . . .
H13C H 0.6766 0.4733 0.5719 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4874(2) 0.30597(16) 0.45183(11) 0.0701(6) Uani 1 1 d . . . . .
H14A H 0.4702 0.2939 0.4027 0.105 Uiso 1 1 calc R U . . .
H14B H 0.4151 0.3077 0.4651 0.105 Uiso 1 1 calc R U . . .
H14C H 0.5124 0.2603 0.4701 0.105 Uiso 1 1 calc R U . . .
C15 C 0.87254(17) 0.47722(14) 0.32803(9) 0.0558(5) Uani 1 1 d . . . . .
H15 H 0.7990 0.4839 0.3002 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9659(3) 0.56715(16) 0.35302(12) 0.0818(7) Uani 1 1 d . . . . .
H16A H 0.9339 0.6035 0.3788 0.123 Uiso 1 1 calc R U . . .
H16B H 0.9858 0.5930 0.3146 0.123 Uiso 1 1 calc R U . . .
H16C H 1.0384 0.5631 0.3818 0.123 Uiso 1 1 calc R U . . .
C17 C 0.9173(2) 0.42382(16) 0.28232(11) 0.0726(6) Uani 1 1 d . . . . .
H17A H 0.9948 0.4221 0.3066 0.109 Uiso 1 1 calc R U . . .
H17B H 0.9269 0.4502 0.2427 0.109 Uiso 1 1 calc R U . . .
H17C H 0.8591 0.3647 0.2682 0.109 Uiso 1 1 calc R U . . .
C18 C 0.47340(14) 0.50103(11) 0.18434(7) 0.0404(3) Uani 1 1 d . . . . .
C19 C 0.52239(15) 0.47123(11) 0.13492(8) 0.0435(4) Uani 1 1 d . . . . .
C20 C 0.45567(17) 0.45144(12) 0.06818(8) 0.0514(4) Uani 1 1 d . . . . .
H20 H 0.4868 0.4308 0.0340 0.062 Uiso 1 1 calc R U . . .
C21 C 0.34481(18) 0.46151(13) 0.05118(9) 0.0563(5) Uani 1 1 d . . . . .
H21 H 0.3007 0.4481 0.0055 0.068 Uiso 1 1 calc R U . . .
C22 C 0.29836(17) 0.49083(13) 0.10026(9) 0.0537(4) Uani 1 1 d . . . . .
H22 H 0.2224 0.4978 0.0879 0.064 Uiso 1 1 calc R U . . .
C23 C 0.36092(16) 0.51057(12) 0.16798(8) 0.0466(4) Uani 1 1 d . . . . .
C24 C 0.64647(16) 0.46414(12) 0.15364(8) 0.0486(4) Uani 1 1 d . . . . .
H24 H 0.6557 0.4450 0.1981 0.058 Uiso 1 1 calc R U . . .
C25 C 0.74470(18) 0.55188(14) 0.16313(10) 0.0616(5) Uani 1 1 d . . . . .
H25A H 0.7356 0.5746 0.1213 0.092 Uiso 1 1 calc R U . . .
H25B H 0.8235 0.5451 0.1751 0.092 Uiso 1 1 calc R U . . .
H25C H 0.7382 0.5923 0.1991 0.092 Uiso 1 1 calc R U . . .
C26 C 0.66495(18) 0.39681(14) 0.10434(9) 0.0573(5) Uani 1 1 d . . . . .
H26A H 0.5982 0.3418 0.0963 0.086 Uiso 1 1 calc R U . . .
H26B H 0.7406 0.3881 0.1233 0.086 Uiso 1 1 calc R U . . .
H26C H 0.6679 0.4174 0.0618 0.086 Uiso 1 1 calc R U . . .
C27 C 0.30322(18) 0.53834(15) 0.22088(10) 0.0592(5) Uani 1 1 d . . . . .
H27 H 0.3650 0.5582 0.2649 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2607(3) 0.6135(2) 0.20530(14) 0.0923(9) Uani 1 1 d . . . . .
H28A H 0.1973 0.5947 0.1633 0.138 Uiso 1 1 calc R U . . .
H28B H 0.3282 0.6620 0.2007 0.138 Uiso 1 1 calc R U . . .
H28C H 0.2291 0.6321 0.2419 0.138 Uiso 1 1 calc R U . . .
C29 C 0.1987(2) 0.46176(19) 0.22777(14) 0.0840(7) Uani 1 1 d . . . . .
H29A H 0.1630 0.4807 0.2622 0.126 Uiso 1 1 calc R U . . .
H29B H 0.2281 0.4154 0.2408 0.126 Uiso 1 1 calc R U . . .
H29C H 0.1379 0.4401 0.1847 0.126 Uiso 1 1 calc R U . . .
C30 C 0.49951(15) 0.18083(11) 0.29255(8) 0.0460(4) Uani 1 1 d . . . . .
C31 C 0.27925(18) 0.14995(15) 0.27129(11) 0.0649(5) Uani 1 1 d . . . . .
H31A H 0.2951 0.2121 0.2725 0.097 Uiso 1 1 calc R U . . .
H31B H 0.2194 0.1277 0.2963 0.097 Uiso 1 1 calc R U . . .
H31C H 0.2488 0.1193 0.2246 0.097 Uiso 1 1 calc R U . . .
C32 C 0.4001(2) 0.07886(14) 0.34495(11) 0.0660(5) Uani 1 1 d . . . . .
C33 C 0.2924(3) 0.01963(19) 0.36214(16) 0.0975(9) Uani 1 1 d . . . . .
H33A H 0.2529 0.0543 0.3836 0.146 Uiso 1 1 calc R U . . .
H33B H 0.3180 -0.0159 0.3930 0.146 Uiso 1 1 calc R U . . .
H33C H 0.2360 -0.0181 0.3210 0.146 Uiso 1 1 calc R U . . .
C34 C 0.5173(2) 0.08773(15) 0.36352(11) 0.0673(6) Uani 1 1 d . . . . .
C35 C 0.5820(3) 0.0441(2) 0.41038(16) 0.1062(10) Uani 1 1 d . . . . .
H35A H 0.6282 0.0178 0.3870 0.159 Uiso 1 1 calc R U . . .
H35B H 0.5234 -0.0009 0.4251 0.159 Uiso 1 1 calc R U . . .
H35C H 0.6364 0.0871 0.4495 0.159 Uiso 1 1 calc R U . . .
C36 C 0.70608(18) 0.17690(15) 0.33600(11) 0.0659(5) Uani 1 1 d . . . . .
H36A H 0.7267 0.1268 0.3203 0.099 Uiso 1 1 calc R U . . .
H36B H 0.7504 0.2011 0.3830 0.099 Uiso 1 1 calc R U . . .
H36C H 0.7275 0.2211 0.3084 0.099 Uiso 1 1 calc R U . . .
C37 C 0.42601(15) 0.21463(11) 0.14630(8) 0.0453(4) Uani 1 1 d . . . . .
C38 C 0.26409(18) 0.27890(14) 0.13858(10) 0.0603(5) Uani 1 1 d . . . . .
H38A H 0.1844 0.2418 0.1403 0.090 Uiso 1 1 calc R U . . .
H38B H 0.2557 0.3209 0.1095 0.090 Uiso 1 1 calc R U . . .
H38C H 0.3108 0.3099 0.1839 0.090 Uiso 1 1 calc R U . . .
C39 C 0.28567(19) 0.17596(13) 0.04734(9) 0.0594(5) Uani 1 1 d . . . . .
C40 C 0.1787(2) 0.17829(18) -0.00238(12) 0.0885(8) Uani 1 1 d . . . . .
H40A H 0.1096 0.1650 0.0172 0.133 Uiso 1 1 calc R U . . .
H40B H 0.1608 0.1353 -0.0430 0.133 Uiso 1 1 calc R U . . .
H40C H 0.1956 0.2362 -0.0140 0.133 Uiso 1 1 calc R U . . .
C41 C 0.3605(2) 0.13204(13) 0.04229(9) 0.0611(5) Uani 1 1 d . . . . .
C42 C 0.3566(3) 0.06636(16) -0.01417(10) 0.0828(8) Uani 1 1 d . . . . .
H42A H 0.3512 0.0116 0.0013 0.124 Uiso 1 1 calc R U . . .
H42B H 0.4297 0.0871 -0.0298 0.124 Uiso 1 1 calc R U . . .
H42C H 0.2863 0.0573 -0.0512 0.124 Uiso 1 1 calc R U . . .
C43 C 0.5476(2) 0.12480(16) 0.11713(12) 0.0715(6) Uani 1 1 d . . . . .
H43A H 0.5980 0.1424 0.0862 0.107 Uiso 1 1 calc R U . . .
H43B H 0.5171 0.0614 0.1112 0.107 Uiso 1 1 calc R U . . .
H43C H 0.5954 0.1493 0.1635 0.107 Uiso 1 1 calc R U . . .
C44 C 0.89279(14) 0.05629(11) 0.25975(7) 0.0407(3) Uani 1 1 d . . . . .
C45 C 0.97697(15) 0.11271(11) 0.31634(8) 0.0436(4) Uani 1 1 d . . . . .
H45 H 0.9973 0.0899 0.3556 0.052 Uiso 1 1 calc R U . . .
C46 C 1.03228(15) 0.20094(12) 0.31762(8) 0.0473(4) Uani 1 1 d . . . . .
C47 C 1.00327(16) 0.23477(12) 0.26097(9) 0.0490(4) Uani 1 1 d . . . . .
H47 H 1.0426 0.2943 0.2609 0.059 Uiso 1 1 calc R U . . .
C48 C 0.91696(16) 0.18267(12) 0.20386(8) 0.0471(4) Uani 1 1 d . . . . .
C49 C 0.86268(15) 0.09561(11) 0.20464(8) 0.0435(4) Uani 1 1 d . . . . .
H49 H 0.8022 0.0607 0.1661 0.052 Uiso 1 1 calc R U . . .
C50 C 1.1232(2) 0.25895(14) 0.38013(10) 0.0662(6) Uani 1 1 d . . . . .
H50A H 1.0811 0.2751 0.4122 0.099 Uiso 1 1 calc R U . . .
H50B H 1.1730 0.3114 0.3680 0.099 Uiso 1 1 calc R U . . .
H50C H 1.1742 0.2279 0.4006 0.099 Uiso 1 1 calc R U . . .
C51 C 0.8855(2) 0.22113(14) 0.14242(10) 0.0629(5) Uani 1 1 d . . . . .
H51A H 0.8422 0.1744 0.1035 0.094 Uiso 1 1 calc R U . . .
H51B H 0.9593 0.2587 0.1338 0.094 Uiso 1 1 calc R U . . .
H51C H 0.8347 0.2552 0.1501 0.094 Uiso 1 1 calc R U . . .
C52 C 0.93646(15) -0.08398(11) 0.21761(8) 0.0449(4) Uani 1 1 d . . . . .
C53 C 0.99474(15) -0.04123(12) 0.17285(8) 0.0464(4) Uani 1 1 d . . . . .
H53 H 0.9853 0.0121 0.1649 0.056 Uiso 1 1 calc R U . . .
C54 C 1.06571(16) -0.07213(13) 0.13934(9) 0.0528(4) Uani 1 1 d . . . . .
C55 C 1.08221(17) -0.14856(14) 0.15175(11) 0.0630(5) Uani 1 1 d . . . . .
H55 H 1.1298 -0.1711 0.1291 0.076 Uiso 1 1 calc R U . . .
C56 C 1.02948(19) -0.19269(14) 0.19725(13) 0.0660(6) Uani 1 1 d . . . . .
C57 C 0.95677(17) -0.16094(13) 0.22780(11) 0.0573(5) Uani 1 1 d . . . . .
H57 H 0.9186 -0.1931 0.2573 0.069 Uiso 1 1 calc R U . . .
C58 C 1.1251(2) -0.02211(17) 0.09145(11) 0.0712(6) Uani 1 1 d . . . . .
H58A H 1.2041 0.0192 0.1162 0.107 Uiso 1 1 calc R U . . .
H58B H 1.0751 0.0093 0.0705 0.107 Uiso 1 1 calc R U . . .
H58C H 1.1345 -0.0625 0.0566 0.107 Uiso 1 1 calc R U . . .
C59 C 1.0542(3) -0.27328(18) 0.2145(2) 0.1060(11) Uani 1 1 d . . . . .
H59A H 1.0234 -0.3187 0.1743 0.159 Uiso 1 1 calc R U . . .
H59B H 1.0142 -0.2937 0.2492 0.159 Uiso 1 1 calc R U . . .
H59C H 1.1409 -0.2596 0.2312 0.159 Uiso 1 1 calc R U . . .
C60 C 0.84871(16) -0.07777(12) 0.32757(8) 0.0483(4) Uani 1 1 d . . . . .
C61 C 0.95556(19) -0.07573(13) 0.37104(9) 0.0581(5) Uani 1 1 d . . . . .
H61 H 1.0278 -0.0565 0.3571 0.070 Uiso 1 1 calc R U . . .
C62 C 0.9612(2) -0.10063(14) 0.43397(10) 0.0671(6) Uani 1 1 d . . . . .
C63 C 0.8572(3) -0.12734(14) 0.45471(10) 0.0710(6) Uani 1 1 d . . . . .
H63 H 0.8596 -0.1443 0.4973 0.085 Uiso 1 1 calc R U . . .
C64 C 0.7492(2) -0.12996(13) 0.41463(10) 0.0654(6) Uani 1 1 d . . . . .
C65 C 0.74642(19) -0.10575(12) 0.35176(9) 0.0528(4) Uani 1 1 d . . . . .
H65 H 0.6717 -0.1084 0.3243 0.063 Uiso 1 1 calc R U . . .
C66 C 1.0793(3) -0.09909(18) 0.47771(12) 0.0913(9) Uani 1 1 d . . . . .
H66A H 1.0865 -0.1565 0.4695 0.137 Uiso 1 1 calc R U . . .
H66B H 1.0816 -0.0836 0.5251 0.137 Uiso 1 1 calc R U . . .
H66C H 1.1460 -0.0562 0.4668 0.137 Uiso 1 1 calc R U . . .
C67 C 0.6346(3) -0.16072(17) 0.43716(14) 0.0874(8) Uani 1 1 d . . . . .
H67A H 0.6349 -0.1160 0.4723 0.131 Uiso 1 1 calc R U . . .
H67B H 0.6292 -0.2141 0.4549 0.131 Uiso 1 1 calc R U . . .
H67C H 0.5655 -0.1720 0.3989 0.131 Uiso 1 1 calc R U . . .
C68 C 0.70803(15) -0.09249(11) 0.20542(8) 0.0441(4) Uani 1 1 d . . . . .
C69 C 0.61982(16) -0.05702(12) 0.21312(9) 0.0508(4) Uani 1 1 d . . . . .
H69 H 0.6437 -0.0036 0.2433 0.061 Uiso 1 1 calc R U . . .
C70 C 0.49885(17) -0.09550(14) 0.17903(10) 0.0580(5) Uani 1 1 d . . . . .
C71 C 0.46470(17) -0.17203(14) 0.13293(9) 0.0601(5) Uani 1 1 d . . . . .
H71 H 0.3830 -0.1991 0.1088 0.072 Uiso 1 1 calc R U . . .
C72 C 0.54802(18) -0.20897(12) 0.12190(8) 0.0555(5) Uani 1 1 d . . . . .
C73 C 0.66807(16) -0.16913(12) 0.15826(8) 0.0483(4) Uani 1 1 d . . . . .
H73 H 0.7247 -0.1953 0.1505 0.058 Uiso 1 1 calc R U . . .
C74 C 0.4071(2) -0.05664(18) 0.19298(14) 0.0836(7) Uani 1 1 d . . . . .
H74A H 0.3545 -0.0557 0.1504 0.125 Uiso 1 1 calc R U . . .
H74B H 0.4482 0.0026 0.2183 0.125 Uiso 1 1 calc R U . . .
H74C H 0.3590 -0.0917 0.2193 0.125 Uiso 1 1 calc R U . . .
C75 C 0.5116(2) -0.29162(15) 0.07082(10) 0.0752(7) Uani 1 1 d . . . . .
H75A H 0.5385 -0.3347 0.0923 0.113 Uiso 1 1 calc R U . . .
H75B H 0.5488 -0.2791 0.0336 0.113 Uiso 1 1 calc R U . . .
H75C H 0.4241 -0.3145 0.0536 0.113 Uiso 1 1 calc R U . . .
B1 B 0.84581(17) -0.04903(13) 0.25309(9) 0.0432(4) Uani 1 1 d . . . . .
C76 C 0.9842(4) 0.4693(4) 0.0032(3) 0.0829(15) Uani 0.5 1 d D U P A -1
C77 C 0.9505(7) 0.5203(5) 0.0477(4) 0.082(2) Uani 0.5 1 d D U P A -1
H77 H 0.9084 0.4944 0.0783 0.099 Uiso 0.5 1 calc R U P A -1
C78 C 0.9770(5) 0.6067(5) 0.0479(3) 0.0932(16) Uani 0.5 1 d D U P A -1
H78 H 0.9559 0.6409 0.0798 0.112 Uiso 0.5 1 calc R U P A -1
C79 C 1.0335(15) 0.6443(8) 0.0029(7) 0.100(3) Uani 0.5 1 d D U P A -1
H79 H 1.0486 0.7040 0.0015 0.120 Uiso 0.5 1 calc R U P A -1
C80 C 1.0686(6) 0.5944(5) -0.0409(3) 0.0987(19) Uani 0.5 1 d D U P A -1
H80 H 1.1122 0.6210 -0.0707 0.118 Uiso 0.5 1 calc R U P A -1
C81 C 1.0423(9) 0.5090(6) -0.0422(5) 0.083(2) Uani 0.5 1 d D U P A -1
H81 H 1.0636 0.4754 -0.0744 0.099 Uiso 0.5 1 calc R U P A -1
C82 C 0.9523(16) 0.3741(8) 0.0002(8) 0.125(5) Uani 0.5 1 d D U P A -1
H82A H 0.9569 0.3613 0.0456 0.188 Uiso 0.5 1 calc R U P A -1
H82B H 1.0086 0.3541 -0.0190 0.188 Uiso 0.5 1 calc R U P A -1
H82C H 0.8705 0.3444 -0.0279 0.188 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
Al1 H 1.54(2) . ?
Al1 Al2 2.6194(10) . ?
Al1 N1 1.9147(16) . ?
Al1 N2 1.9330(15) . ?
Al2 HA 1.52(2) . ?
Al2 C30 2.035(2) . ?
Al2 C37 2.0534(19) . ?
N1 C2 1.339(2) . ?
N1 C6 1.444(2) . ?
N2 C4 1.333(2) . ?
N2 C18 1.4462(19) . ?
N3 C30 1.360(2) . ?
N3 C31 1.468(3) . ?
N3 C32 1.379(3) . ?
N4 C30 1.357(2) . ?
N4 C34 1.384(3) . ?
N4 C36 1.470(3) . ?
N5 C37 1.351(2) . ?
N5 C38 1.457(3) . ?
N5 C39 1.393(2) . ?
N6 C37 1.357(2) . ?
N6 C41 1.381(3) . ?
N6 C43 1.471(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(2) . ?
C2 C3 1.382(3) . ?
C3 H3 0.93(2) . ?
C3 C4 1.407(2) . ?
C4 C5 1.499(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.402(2) . ?
C7 C8 1.389(3) . ?
C7 C12 1.521(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C15 1.520(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.532(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.517(3) . ?
C15 C17 1.519(3) . ?
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 C19 1.405(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.519(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(3) . ?
C24 C26 1.531(2) . ?
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 H27 1.0000 . ?
C27 C28 1.526(3) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.503(3) . ?
C32 C34 1.349(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.503(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.493(3) . ?
C39 C41 1.341(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.492(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.401(2) . ?
C44 C49 1.410(2) . ?
C44 B1 1.634(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(3) . ?
C46 C47 1.379(3) . ?
C46 C50 1.515(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(2) . ?
C48 C49 1.386(3) . ?
C48 C51 1.513(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.399(2) . ?
C52 C57 1.397(3) . ?
C52 B1 1.651(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(3) . ?
C54 C55 1.380(3) . ?
C54 C58 1.512(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(3) . ?
C56 C57 1.380(3) . ?
C56 C59 1.515(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.404(3) . ?
C60 C65 1.398(3) . ?
C60 B1 1.658(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.403(3) . ?
C62 C63 1.374(4) . ?
C62 C66 1.518(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(3) . ?
C64 C65 1.399(3) . ?
C64 C67 1.512(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.399(3) . ?
C68 C73 1.397(2) . ?
C68 B1 1.642(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(2) . ?
C70 C71 1.391(3) . ?
C70 C74 1.509(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(3) . ?
C72 C73 1.400(3) . ?
C72 C75 1.518(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.390(8) . ?
C76 C81 1.389(8) . ?
C76 C82 1.489(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.361(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.360(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.342(8) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
Al2 Al1 H 116.6(8) . . ?
N1 Al1 H 109.2(8) . . ?
N1 Al1 Al2 111.10(6) . . ?
N1 Al1 N2 93.98(7) . . ?
N2 Al1 H 104.8(8) . . ?
N2 Al1 Al2 118.66(5) . . ?
Al1 Al2 HA 115.3(7) . . ?
C30 Al2 Al1 111.33(5) . . ?
C30 Al2 HA 104.9(7) . . ?
C30 Al2 C37 100.14(8) . . ?
C37 Al2 Al1 121.31(6) . . ?
C37 Al2 HA 101.6(7) . . ?
C2 N1 Al1 120.95(12) . . ?
C2 N1 C6 117.78(14) . . ?
C6 N1 Al1 121.23(11) . . ?
C4 N2 Al1 122.18(11) . . ?
C4 N2 C18 119.16(14) . . ?
C18 N2 Al1 117.83(11) . . ?
C30 N3 C31 123.38(17) . . ?
C30 N3 C32 111.63(17) . . ?
C32 N3 C31 124.97(18) . . ?
C30 N4 C34 111.36(17) . . ?
C30 N4 C36 124.60(17) . . ?
C34 N4 C36 124.04(18) . . ?
C37 N5 C38 125.16(15) . . ?
C37 N5 C39 110.71(17) . . ?
C39 N5 C38 124.08(17) . . ?
C37 N6 C41 111.55(18) . . ?
C37 N6 C43 124.97(16) . . ?
C41 N6 C43 123.48(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.62(17) . . ?
N1 C2 C3 123.16(15) . . ?
C3 C2 C1 117.23(17) . . ?
C2 C3 H3 114.9(12) . . ?
C2 C3 C4 127.10(17) . . ?
C4 C3 H3 117.6(12) . . ?
N2 C4 C3 122.32(17) . . ?
N2 C4 C5 121.43(15) . . ?
C3 C4 C5 116.23(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.16(16) . . ?
C11 C6 N1 118.14(16) . . ?
C11 C6 C7 121.70(17) . . ?
C6 C7 C12 121.62(17) . . ?
C8 C7 C6 117.59(18) . . ?
C8 C7 C12 120.79(18) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.61(17) . . ?
C10 C11 C6 117.84(18) . . ?
C10 C11 C15 120.54(17) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 112.61(18) . . ?
C7 C12 C14 110.15(17) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.93(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.4 . . ?
C16 C15 C11 112.38(16) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 109.36(18) . . ?
C17 C15 C11 112.66(19) . . ?
C17 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.40(14) . . ?
C23 C18 N2 119.88(14) . . ?
C23 C18 C19 121.64(15) . . ?
C18 C19 C24 120.69(14) . . ?
C20 C19 C18 118.10(16) . . ?
C20 C19 C24 121.17(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.88(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.18(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.21(18) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.98(17) . . ?
C18 C23 C27 122.60(15) . . ?
C22 C23 C27 119.39(17) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C25 111.47(16) . . ?
C19 C24 C26 113.80(15) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 110.32(15) . . ?
C26 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 111.89(19) . . ?
C23 C27 C29 110.59(19) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 110.2(2) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Al2 127.47(14) . . ?
N4 C30 Al2 128.59(14) . . ?
N4 C30 N3 103.81(16) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 122.3(2) . . ?
C34 C32 N3 106.52(19) . . ?
C34 C32 C33 131.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 122.3(2) . . ?
C32 C34 N4 106.66(19) . . ?
C32 C34 C35 131.0(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 Al2 129.79(13) . . ?
N5 C37 N6 104.29(15) . . ?
N6 C37 Al2 125.63(13) . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 121.9(2) . . ?
C41 C39 N5 107.03(17) . . ?
C41 C39 C40 131.1(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C42 123.7(2) . . ?
C39 C41 N6 106.41(17) . . ?
C39 C41 C42 129.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 115.24(15) . . ?
C45 C44 B1 123.04(15) . . ?
C49 C44 B1 121.20(14) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 122.91(16) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C50 120.70(17) . . ?
C47 C46 C45 119.06(16) . . ?
C47 C46 C50 120.24(17) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.80(17) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C51 120.03(17) . . ?
C49 C48 C47 118.59(16) . . ?
C49 C48 C51 121.38(16) . . ?
C44 C49 H49 118.4 . . ?
C48 C49 C44 123.28(15) . . ?
C48 C49 H49 118.4 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 B1 122.91(16) . . ?
C57 C52 C53 114.68(17) . . ?
C57 C52 B1 122.35(16) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 C52 123.91(18) . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C58 120.57(19) . . ?
C55 C54 C53 118.46(18) . . ?
C55 C54 C58 120.97(19) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.29(19) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C59 120.4(2) . . ?
C57 C56 C55 119.2(2) . . ?
C57 C56 C59 120.4(2) . . ?
C52 C57 H57 118.3 . . ?
C56 C57 C52 123.4(2) . . ?
C56 C57 H57 118.3 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 B1 121.81(17) . . ?
C65 C60 C61 115.10(17) . . ?
C65 C60 B1 123.10(16) . . ?
C60 C61 H61 118.3 . . ?
C62 C61 C60 123.4(2) . . ?
C62 C61 H61 118.3 . . ?
C61 C62 C66 120.7(2) . . ?
C63 C62 C61 118.5(2) . . ?
C63 C62 C66 120.9(2) . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.03(18) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C65 119.1(2) . . ?
C63 C64 C67 120.9(2) . . ?
C65 C64 C67 120.0(2) . . ?
C60 C65 C64 122.9(2) . . ?
C60 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 B1 121.03(15) . . ?
C73 C68 C69 115.26(16) . . ?
C73 C68 B1 123.57(17) . . ?
C68 C69 H69 118.1 . . ?
C70 C69 C68 123.83(18) . . ?
C70 C69 H69 118.1 . . ?
C69 C70 C74 121.06(19) . . ?
C71 C70 C69 118.1(2) . . ?
C71 C70 C74 120.86(18) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.79(18) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.25(18) . . ?
C71 C72 C75 121.01(19) . . ?
C73 C72 C75 119.7(2) . . ?
C68 C73 C72 122.77(19) . . ?
C68 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C44 B1 C52 106.71(14) . . ?
C44 B1 C60 111.40(14) . . ?
C44 B1 C68 110.62(15) . . ?
C52 B1 C60 110.14(15) . . ?
C68 B1 C52 109.33(13) . . ?
C68 B1 C60 108.62(14) . . ?
C77 C76 C82 121.9(7) . . ?
C81 C76 C77 117.8(6) . . ?
C81 C76 C82 120.1(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 120.9(6) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(7) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.0(8) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.3(7) . . ?
C81 C80 H80 119.4 . . ?
C76 C81 H81 119.8 . . ?
C80 C81 C76 120.4(7) . . ?
C80 C81 H81 119.8 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 159.97(14) . . . . ?
Al1 N1 C2 C3 -20.2(2) . . . . ?
Al1 N1 C6 C7 -82.66(17) . . . . ?
Al1 N1 C6 C11 97.30(17) . . . . ?
Al1 N2 C4 C3 9.8(2) . . . . ?
Al1 N2 C4 C5 -171.88(14) . . . . ?
Al1 N2 C18 C19 -82.19(17) . . . . ?
Al1 N2 C18 C23 94.52(17) . . . . ?
N1 C2 C3 C4 -8.7(3) . . . . ?
N1 C6 C7 C8 -179.51(16) . . . . ?
N1 C6 C7 C12 0.4(3) . . . . ?
N1 C6 C11 C10 178.21(16) . . . . ?
N1 C6 C11 C15 -0.9(2) . . . . ?
N2 C18 C19 C20 176.93(15) . . . . ?
N2 C18 C19 C24 -5.3(2) . . . . ?
N2 C18 C23 C22 -177.63(16) . . . . ?
N2 C18 C23 C27 0.2(3) . . . . ?
N3 C32 C34 N4 -0.8(2) . . . . ?
N3 C32 C34 C35 178.6(3) . . . . ?
N5 C39 C41 N6 -1.2(2) . . . . ?
N5 C39 C41 C42 176.7(2) . . . . ?
C1 C2 C3 C4 171.10(19) . . . . ?
C2 N1 C6 C7 95.33(19) . . . . ?
C2 N1 C6 C11 -84.71(19) . . . . ?
C2 C3 C4 N2 14.5(3) . . . . ?
C2 C3 C4 C5 -163.96(19) . . . . ?
C4 N2 C18 C19 108.01(18) . . . . ?
C4 N2 C18 C23 -75.3(2) . . . . ?
C6 N1 C2 C1 -18.0(2) . . . . ?
C6 N1 C2 C3 161.77(17) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C12 C13 -132.1(2) . . . . ?
C6 C7 C12 C14 103.5(2) . . . . ?
C6 C11 C15 C16 96.9(2) . . . . ?
C6 C11 C15 C17 -138.99(18) . . . . ?
C7 C6 C11 C10 -1.8(3) . . . . ?
C7 C6 C11 C15 179.01(16) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C7 C12 C13 47.8(3) . . . . ?
C8 C7 C12 C14 -76.6(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C9 C10 C11 C15 -179.15(19) . . . . ?
C10 C11 C15 C16 -82.2(2) . . . . ?
C10 C11 C15 C17 41.9(2) . . . . ?
C11 C6 C7 C8 0.5(3) . . . . ?
C11 C6 C7 C12 -179.56(17) . . . . ?
C12 C7 C8 C9 -178.9(2) . . . . ?
C18 N2 C4 C3 179.11(16) . . . . ?
C18 N2 C4 C5 -2.5(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C24 C25 -80.0(2) . . . . ?
C18 C19 C24 C26 154.41(16) . . . . ?
C18 C23 C27 C28 129.3(2) . . . . ?
C18 C23 C27 C29 -107.4(2) . . . . ?
C19 C18 C23 C22 -1.0(3) . . . . ?
C19 C18 C23 C27 176.82(17) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C25 97.6(2) . . . . ?
C20 C19 C24 C26 -27.9(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C21 C22 C23 C27 -176.85(19) . . . . ?
C22 C23 C27 C28 -52.8(3) . . . . ?
C22 C23 C27 C29 70.4(2) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C23 C18 C19 C24 178.02(16) . . . . ?
C24 C19 C20 C21 -177.26(18) . . . . ?
C30 N3 C32 C33 -178.2(2) . . . . ?
C30 N3 C32 C34 0.3(2) . . . . ?
C30 N4 C34 C32 1.0(2) . . . . ?
C30 N4 C34 C35 -178.5(2) . . . . ?
C31 N3 C30 Al2 2.5(2) . . . . ?
C31 N3 C30 N4 178.59(16) . . . . ?
C31 N3 C32 C33 3.6(3) . . . . ?
C31 N3 C32 C34 -177.96(19) . . . . ?
C32 N3 C30 Al2 -175.84(14) . . . . ?
C32 N3 C30 N4 0.3(2) . . . . ?
C33 C32 C34 N4 177.5(3) . . . . ?
C33 C32 C34 C35 -3.1(5) . . . . ?
C34 N4 C30 Al2 175.28(14) . . . . ?
C34 N4 C30 N3 -0.8(2) . . . . ?
C36 N4 C30 Al2 -5.2(3) . . . . ?
C36 N4 C30 N3 178.76(17) . . . . ?
C36 N4 C34 C32 -178.53(19) . . . . ?
C36 N4 C34 C35 2.0(3) . . . . ?
C37 N5 C39 C40 -177.84(19) . . . . ?
C37 N5 C39 C41 1.4(2) . . . . ?
C37 N6 C41 C39 0.6(2) . . . . ?
C37 N6 C41 C42 -177.40(19) . . . . ?
C38 N5 C37 Al2 -9.4(3) . . . . ?
C38 N5 C37 N6 176.56(17) . . . . ?
C38 N5 C39 C40 4.6(3) . . . . ?
C38 N5 C39 C41 -176.17(18) . . . . ?
C39 N5 C37 Al2 173.07(14) . . . . ?
C39 N5 C37 N6 -0.9(2) . . . . ?
C40 C39 C41 N6 177.9(2) . . . . ?
C40 C39 C41 C42 -4.2(4) . . . . ?
C41 N6 C37 Al2 -174.14(13) . . . . ?
C41 N6 C37 N5 0.2(2) . . . . ?
C43 N6 C37 Al2 4.6(3) . . . . ?
C43 N6 C37 N5 178.91(18) . . . . ?
C43 N6 C41 C39 -178.10(19) . . . . ?
C43 N6 C41 C42 3.9(3) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C44 C45 C46 C50 -179.72(17) . . . . ?
C45 C44 C49 C48 4.0(2) . . . . ?
C45 C44 B1 C52 -90.59(18) . . . . ?
C45 C44 B1 C60 29.7(2) . . . . ?
C45 C44 B1 C68 150.58(15) . . . . ?
C45 C46 C47 C48 2.2(3) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C46 C47 C48 C51 179.44(18) . . . . ?
C47 C48 C49 C44 -1.9(3) . . . . ?
C49 C44 C45 C46 -3.1(2) . . . . ?
C49 C44 B1 C52 80.74(18) . . . . ?
C49 C44 B1 C60 -159.01(15) . . . . ?
C49 C44 B1 C68 -38.1(2) . . . . ?
C50 C46 C47 C48 -177.93(18) . . . . ?
C51 C48 C49 C44 177.29(17) . . . . ?
C52 C53 C54 C55 -1.4(3) . . . . ?
C52 C53 C54 C58 179.66(17) . . . . ?
C53 C52 C57 C56 0.8(3) . . . . ?
C53 C52 B1 C44 -29.5(2) . . . . ?
C53 C52 B1 C60 -150.51(15) . . . . ?
C53 C52 B1 C68 90.22(19) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C57 2.5(3) . . . . ?
C54 C55 C56 C59 -175.9(2) . . . . ?
C55 C56 C57 C52 -2.7(3) . . . . ?
C57 C52 C53 C54 1.3(2) . . . . ?
C57 C52 B1 C44 153.42(16) . . . . ?
C57 C52 B1 C60 32.4(2) . . . . ?
C57 C52 B1 C68 -86.9(2) . . . . ?
C58 C54 C55 C56 178.35(19) . . . . ?
C59 C56 C57 C52 175.7(2) . . . . ?
C60 C61 C62 C63 -0.9(3) . . . . ?
C60 C61 C62 C66 178.4(2) . . . . ?
C61 C60 C65 C64 0.1(3) . . . . ?
C61 C60 B1 C44 -79.1(2) . . . . ?
C61 C60 B1 C52 39.1(2) . . . . ?
C61 C60 B1 C68 158.78(17) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C62 C63 C64 C67 179.0(2) . . . . ?
C63 C64 C65 C60 -0.8(3) . . . . ?
C65 C60 C61 C62 0.8(3) . . . . ?
C65 C60 B1 C44 101.0(2) . . . . ?
C65 C60 B1 C52 -140.80(17) . . . . ?
C65 C60 B1 C68 -21.1(2) . . . . ?
C66 C62 C63 C64 -179.1(2) . . . . ?
C67 C64 C65 C60 -179.2(2) . . . . ?
C68 C69 C70 C71 -2.4(3) . . . . ?
C68 C69 C70 C74 176.1(2) . . . . ?
C69 C68 C73 C72 -1.1(3) . . . . ?
C69 C68 B1 C44 -44.9(2) . . . . ?
C69 C68 B1 C52 -162.13(15) . . . . ?
C69 C68 B1 C60 77.7(2) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C70 C71 C72 C73 0.7(3) . . . . ?
C70 C71 C72 C75 -178.96(19) . . . . ?
C71 C72 C73 C68 -0.4(3) . . . . ?
C73 C68 C69 C70 2.5(3) . . . . ?
C73 C68 B1 C44 139.52(16) . . . . ?
C73 C68 B1 C52 22.3(2) . . . . ?
C73 C68 B1 C60 -97.92(19) . . . . ?
C74 C70 C71 C72 -177.8(2) . . . . ?
C75 C72 C73 C68 179.22(17) . . . . ?
B1 C44 C45 C46 168.74(16) . . . . ?
B1 C44 C49 C48 -168.00(16) . . . . ?
B1 C52 C53 C54 -176.02(15) . . . . ?
B1 C52 C57 C56 178.14(18) . . . . ?
B1 C60 C61 C62 -179.14(19) . . . . ?
B1 C60 C65 C64 180.00(17) . . . . ?
B1 C68 C69 C70 -173.38(17) . . . . ?
B1 C68 C73 C72 174.70(16) . . . . ?
C76 C77 C78 C79 2.3(13) . . . . ?
C77 C76 C81 C80 2.5(14) . . . . ?
C77 C78 C79 C80 -3.0(19) . . . . ?
C78 C79 C80 C81 4(2) . . . . ?
C79 C80 C81 C76 -3.4(16) . . . . ?
C81 C76 C77 C78 -2.0(13) . . . . ?
C82 C76 C77 C78 -177.7(10) . . . . ?
C82 C76 C81 C80 178.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_3Ga
_database_code_depnum_ccdc_archive 'CCDC 2095421'
loop_
_audit_author_name
_audit_author_address
'Louis Morris'
;Institute for Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H59 Al Ga N4, C32 H36 B'
_chemical_formula_sum            'C67 H95 Al B Ga N4'
_chemical_formula_weight         1063.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.996(3)
_cell_length_b                   20.151(4)
_cell_length_c                   19.375(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.43(3)
_cell_angle_gamma                90
_cell_volume                     6178(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    87121
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.62
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.5660
_exptl_absorpt_correction_T_min  0.0773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75886
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.499
_diffrn_reflns_theta_min         3.182
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10861
_reflns_number_total             12068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+4.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C37(H37),
 C39(H39), C41(H41), C45(H45), C47(H47), C49(H49), C53(H53), C55(H55), C57(H57),
  C61(H61), C63(H63), C65(H65)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.18000(2) 0.30471(2) 0.77572(2) 0.01427(7) Uani 1 1 d . . . . .
H1 H 0.1823(14) 0.2939(10) 0.7008(11) 0.026(5) Uiso 1 1 d . . . . .
Al1 Al 0.31740(3) 0.32877(2) 0.85359(3) 0.01684(11) Uani 1 1 d . . . . .
H2 H 0.3286(14) 0.3443(11) 0.9288(12) 0.032(6) Uiso 1 1 d . . . . .
N1 N 0.11165(8) 0.23206(6) 0.80740(7) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.09004(8) 0.37224(6) 0.77868(7) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.38631(9) 0.40127(7) 0.81732(8) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.41411(9) 0.26472(7) 0.84356(8) 0.0221(3) Uani 1 1 d . . . . .
C1 C -0.02266(11) 0.17267(8) 0.80907(10) 0.0245(4) Uani 1 1 d . . . . .
H1A H -0.0260 0.1431 0.7686 0.037 Uiso 1 1 calc R U . . .
H1B H -0.0798 0.1857 0.8162 0.037 Uiso 1 1 calc R U . . .
H1C H 0.0053 0.1495 0.8506 0.037 Uiso 1 1 calc R U . . .
C2 C 0.02740(10) 0.23379(8) 0.79639(9) 0.0180(3) Uani 1 1 d . . . . .
C3 C -0.01937(10) 0.28993(8) 0.77284(9) 0.0190(3) Uani 1 1 d . . . . .
H3 H -0.0782 0.2829 0.7590 0.023 Uiso 1 1 calc R U . . .
C4 C 0.00881(10) 0.35518(8) 0.76691(8) 0.0163(3) Uani 1 1 d . . . . .
C5 C -0.05942(10) 0.40617(8) 0.74656(9) 0.0207(3) Uani 1 1 d . . . . .
H5A H -0.0344 0.4506 0.7497 0.031 Uiso 1 1 calc R U . . .
H5B H -0.1018 0.4031 0.7782 0.031 Uiso 1 1 calc R U . . .
H5C H -0.0864 0.3979 0.6986 0.031 Uiso 1 1 calc R U . . .
C6 C 0.15418(10) 0.17145(8) 0.83042(8) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.16250(10) 0.12091(8) 0.78192(9) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.20395(11) 0.06268(8) 0.80606(10) 0.0224(3) Uani 1 1 d . . . . .
H8 H 0.2097 0.0278 0.7741 0.027 Uiso 1 1 calc R U . . .
C9 C 0.23685(12) 0.05485(9) 0.87574(10) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.2645 0.0147 0.8914 0.031 Uiso 1 1 calc R U . . .
C10 C 0.22935(11) 0.10584(9) 0.92269(9) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.2523 0.1002 0.9704 0.029 Uiso 1 1 calc R U . . .
C11 C 0.18880(10) 0.16527(8) 0.90124(9) 0.0184(3) Uani 1 1 d . . . . .
C12 C 0.07440(12) 0.07167(9) 0.67376(11) 0.0294(4) Uani 1 1 d . . . . .
H12A H 0.1080 0.0309 0.6757 0.044 Uiso 1 1 calc R U . . .
H12B H 0.0517 0.0816 0.6251 0.044 Uiso 1 1 calc R U . . .
H12C H 0.0277 0.0657 0.7007 0.044 Uiso 1 1 calc R U . . .
C13 C 0.13052(11) 0.12933(8) 0.70465(9) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.0957 0.1707 0.6989 0.024 Uiso 1 1 calc R U . . .
C14 C 0.20407(12) 0.13814(9) 0.66345(9) 0.0264(4) Uani 1 1 d . . . . .
H14A H 0.2385 0.1761 0.6820 0.040 Uiso 1 1 calc R U . . .
H14B H 0.1821 0.1460 0.6142 0.040 Uiso 1 1 calc R U . . .
H14C H 0.2389 0.0979 0.6677 0.040 Uiso 1 1 calc R U . . .
C15 C 0.09396(13) 0.22199(11) 0.97721(11) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.0499 0.2299 0.9373 0.051 Uiso 1 1 calc R U . . .
H15B H 0.0924 0.2574 1.0117 0.051 Uiso 1 1 calc R U . . .
H15C H 0.0840 0.1791 0.9984 0.051 Uiso 1 1 calc R U . . .
C16 C 0.18067(11) 0.22134(9) 0.95252(9) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.1858 0.2639 0.9269 0.027 Uiso 1 1 calc R U . . .
C17 C 0.25020(12) 0.22172(10) 1.01599(10) 0.0275(4) Uani 1 1 d . . . . .
H17A H 0.2438 0.1828 1.0451 0.041 Uiso 1 1 calc R U . . .
H17B H 0.2456 0.2622 1.0432 0.041 Uiso 1 1 calc R U . . .
H17C H 0.3057 0.2204 1.0002 0.041 Uiso 1 1 calc R U . . .
C18 C 0.11685(10) 0.44028(7) 0.78191(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.14097(10) 0.46893(8) 0.84816(8) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.17401(11) 0.53327(8) 0.85140(9) 0.0209(3) Uani 1 1 d . . . . .
H20 H 0.1892 0.5539 0.8956 0.025 Uiso 1 1 calc R U . . .
C21 C 0.18499(11) 0.56762(8) 0.79134(9) 0.0212(3) Uani 1 1 d . . . . .
H21 H 0.2096 0.6106 0.7945 0.025 Uiso 1 1 calc R U . . .
C22 C 0.15983(11) 0.53876(8) 0.72654(9) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.1668 0.5627 0.6855 0.024 Uiso 1 1 calc R U . . .
C23 C 0.12439(10) 0.47520(8) 0.72035(8) 0.0167(3) Uani 1 1 d . . . . .
C24 C 0.03896(12) 0.43251(10) 0.92880(9) 0.0287(4) Uani 1 1 d . . . . .
H24A H 0.0340 0.4061 0.9705 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0014 0.4143 0.8888 0.043 Uiso 1 1 calc R U . . .
H24C H 0.0230 0.4786 0.9366 0.043 Uiso 1 1 calc R U . . .
C25 C 0.13042(11) 0.43035(8) 0.91406(9) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.1443 0.3829 0.9058 0.025 Uiso 1 1 calc R U . . .
C26 C 0.18953(13) 0.45348(10) 0.97853(9) 0.0308(4) Uani 1 1 d . . . . .
H26A H 0.1727 0.4979 0.9918 0.046 Uiso 1 1 calc R U . . .
H26B H 0.2477 0.4548 0.9681 0.046 Uiso 1 1 calc R U . . .
H26C H 0.1862 0.4225 1.0171 0.046 Uiso 1 1 calc R U . . .
C27 C 0.02823(12) 0.49168(10) 0.60664(9) 0.0278(4) Uani 1 1 d . . . . .
H27A H -0.0198 0.4969 0.6322 0.042 Uiso 1 1 calc R U . . .
H27B H 0.0089 0.4716 0.5610 0.042 Uiso 1 1 calc R U . . .
H27C H 0.0531 0.5352 0.6001 0.042 Uiso 1 1 calc R U . . .
C28 C 0.09493(11) 0.44657(8) 0.64829(9) 0.0212(3) Uani 1 1 d . . . . .
H28 H 0.0679 0.4027 0.6545 0.025 Uiso 1 1 calc R U . . .
C29 C 0.16926(13) 0.43493(9) 0.60846(9) 0.0268(4) Uani 1 1 d . . . . .
H29A H 0.2026 0.4757 0.6086 0.040 Uiso 1 1 calc R U . . .
H29B H 0.1479 0.4224 0.5602 0.040 Uiso 1 1 calc R U . . .
H29C H 0.2049 0.3992 0.6310 0.040 Uiso 1 1 calc R U . . .
C30 C 0.38416(13) 0.46477(10) 0.85653(12) 0.0349(5) Uani 1 1 d . . . . .
H30A H 0.3267 0.4829 0.8488 0.052 Uiso 1 1 calc R U . . .
H30B H 0.4231 0.4966 0.8401 0.052 Uiso 1 1 calc R U . . .
H30C H 0.4012 0.4565 0.9065 0.052 Uiso 1 1 calc R U . . .
C31 C 0.35817(14) 0.41537(12) 0.74232(11) 0.0389(5) Uani 1 1 d . . . . .
H31A H 0.3590 0.3743 0.7154 0.058 Uiso 1 1 calc R U . . .
H31B H 0.3963 0.4479 0.7258 0.058 Uiso 1 1 calc R U . . .
H31C H 0.3006 0.4333 0.7362 0.058 Uiso 1 1 calc R U . . .
C32 C 0.47463(11) 0.37459(9) 0.82984(11) 0.0273(4) Uani 1 1 d . . . . .
H32A H 0.4974 0.3778 0.8801 0.033 Uiso 1 1 calc R U . . .
H32B H 0.5112 0.4012 0.8034 0.033 Uiso 1 1 calc R U . . .
C33 C 0.47477(12) 0.30330(10) 0.80689(11) 0.0305(4) Uani 1 1 d . . . . .
H33A H 0.4577 0.3004 0.7558 0.037 Uiso 1 1 calc R U . . .
H33B H 0.5323 0.2845 0.8184 0.037 Uiso 1 1 calc R U . . .
C34 C 0.45792(12) 0.24359(10) 0.91335(10) 0.0292(4) Uani 1 1 d . . . . .
H34A H 0.4762 0.2829 0.9413 0.044 Uiso 1 1 calc R U . . .
H34B H 0.5073 0.2166 0.9075 0.044 Uiso 1 1 calc R U . . .
H34C H 0.4190 0.2174 0.9371 0.044 Uiso 1 1 calc R U . . .
C35 C 0.38680(13) 0.20437(10) 0.80205(13) 0.0387(5) Uani 1 1 d . . . . .
H35A H 0.3495 0.1777 0.8269 0.058 Uiso 1 1 calc R U . . .
H35B H 0.4365 0.1781 0.7954 0.058 Uiso 1 1 calc R U . . .
H35C H 0.3564 0.2175 0.7565 0.058 Uiso 1 1 calc R U . . .
C36 C 0.31587(10) 0.74832(8) 0.26282(8) 0.0163(3) Uani 1 1 d . . . . .
C37 C 0.25655(10) 0.71297(8) 0.21589(9) 0.0184(3) Uani 1 1 d . . . . .
H37 H 0.2296 0.6757 0.2330 0.022 Uiso 1 1 calc R U . . .
C38 C 0.23512(11) 0.72960(9) 0.14566(9) 0.0216(3) Uani 1 1 d . . . . .
C39 C 0.27288(11) 0.78505(9) 0.12022(9) 0.0240(4) Uani 1 1 d . . . . .
H39 H 0.2600 0.7966 0.0723 0.029 Uiso 1 1 calc R U . . .
C40 C 0.32923(11) 0.82350(9) 0.16476(9) 0.0219(3) Uani 1 1 d . . . . .
C41 C 0.34972(10) 0.80466(8) 0.23473(9) 0.0184(3) Uani 1 1 d . . . . .
H41 H 0.3884 0.8313 0.2646 0.022 Uiso 1 1 calc R U . . .
C42 C 0.17116(12) 0.68930(10) 0.09771(10) 0.0293(4) Uani 1 1 d . . . . .
H42A H 0.1802 0.6420 0.1077 0.044 Uiso 1 1 calc R U . . .
H42B H 0.1779 0.6981 0.0491 0.044 Uiso 1 1 calc R U . . .
H42C H 0.1140 0.7017 0.1053 0.044 Uiso 1 1 calc R U . . .
C43 C 0.36756(12) 0.88552(10) 0.13851(11) 0.0325(4) Uani 1 1 d . . . . .
H43A H 0.3321 0.9239 0.1456 0.049 Uiso 1 1 calc R U . . .
H43B H 0.3710 0.8807 0.0887 0.049 Uiso 1 1 calc R U . . .
H43C H 0.4244 0.8922 0.1642 0.049 Uiso 1 1 calc R U . . .
C44 C 0.39214(10) 0.78243(8) 0.39190(8) 0.0172(3) Uani 1 1 d . . . . .
C45 C 0.47365(10) 0.80327(8) 0.38236(9) 0.0184(3) Uani 1 1 d . . . . .
H45 H 0.5020 0.7792 0.3506 0.022 Uiso 1 1 calc R U . . .
C46 C 0.51515(11) 0.85730(8) 0.41701(9) 0.0201(3) Uani 1 1 d . . . . .
C47 C 0.47399(11) 0.89237(8) 0.46448(9) 0.0221(3) Uani 1 1 d . . . . .
H47 H 0.5005 0.9300 0.4878 0.027 Uiso 1 1 calc R U . . .
C48 C 0.39464(11) 0.87273(8) 0.47795(9) 0.0224(3) Uani 1 1 d . . . . .
C49 C 0.35562(10) 0.81833(8) 0.44158(9) 0.0194(3) Uani 1 1 d . . . . .
H49 H 0.3015 0.8051 0.4511 0.023 Uiso 1 1 calc R U . . .
C50 C 0.60225(12) 0.87727(10) 0.40422(10) 0.0275(4) Uani 1 1 d . . . . .
H50A H 0.6067 0.9258 0.4047 0.041 Uiso 1 1 calc R U . . .
H50B H 0.6123 0.8604 0.3587 0.041 Uiso 1 1 calc R U . . .
H50C H 0.6444 0.8587 0.4409 0.041 Uiso 1 1 calc R U . . .
C51 C 0.35121(13) 0.90809(10) 0.53165(11) 0.0338(4) Uani 1 1 d . . . . .
H51A H 0.2928 0.9184 0.5115 0.051 Uiso 1 1 calc R U . . .
H51B H 0.3814 0.9494 0.5457 0.051 Uiso 1 1 calc R U . . .
H51C H 0.3512 0.8795 0.5725 0.051 Uiso 1 1 calc R U . . .
C52 C 0.25835(10) 0.70100(8) 0.37697(8) 0.0155(3) Uani 1 1 d . . . . .
C53 C 0.18690(10) 0.74226(8) 0.36919(8) 0.0184(3) Uani 1 1 d . . . . .
H53 H 0.1862 0.7799 0.3396 0.022 Uiso 1 1 calc R U . . .
C54 C 0.11692(10) 0.73077(9) 0.40268(9) 0.0202(3) Uani 1 1 d . . . . .
C55 C 0.11617(10) 0.67421(9) 0.44412(9) 0.0208(3) Uani 1 1 d . . . . .
H55 H 0.0685 0.6651 0.4667 0.025 Uiso 1 1 calc R U . . .
C56 C 0.18473(10) 0.63099(8) 0.45264(8) 0.0189(3) Uani 1 1 d . . . . .
C57 C 0.25431(10) 0.64513(8) 0.41924(8) 0.0170(3) Uani 1 1 d . . . . .
H57 H 0.3010 0.6155 0.4255 0.020 Uiso 1 1 calc R U . . .
C58 C 0.04464(11) 0.77928(10) 0.39584(10) 0.0286(4) Uani 1 1 d . . . . .
H58A H 0.0422 0.8004 0.4411 0.043 Uiso 1 1 calc R U . . .
H58B H -0.0085 0.7557 0.3806 0.043 Uiso 1 1 calc R U . . .
H58C H 0.0531 0.8133 0.3614 0.043 Uiso 1 1 calc R U . . .
C59 C 0.18484(12) 0.57108(9) 0.49928(10) 0.0259(4) Uani 1 1 d . . . . .
H59A H 0.1443 0.5383 0.4770 0.039 Uiso 1 1 calc R U . . .
H59B H 0.1687 0.5845 0.5441 0.039 Uiso 1 1 calc R U . . .
H59C H 0.2415 0.5515 0.5070 0.039 Uiso 1 1 calc R U . . .
C60 C 0.40330(10) 0.65553(8) 0.34639(8) 0.0170(3) Uani 1 1 d . . . . .
C61 C 0.38648(10) 0.60387(8) 0.29765(9) 0.0185(3) Uani 1 1 d . . . . .
H61 H 0.3466 0.6115 0.2571 0.022 Uiso 1 1 calc R U . . .
C62 C 0.42554(11) 0.54191(8) 0.30593(9) 0.0217(3) Uani 1 1 d . . . . .
C63 C 0.48499(11) 0.53069(9) 0.36472(10) 0.0264(4) Uani 1 1 d . . . . .
H63 H 0.5113 0.4885 0.3715 0.032 Uiso 1 1 calc R U . . .
C64 C 0.50620(11) 0.58056(9) 0.41353(11) 0.0278(4) Uani 1 1 d . . . . .
C65 C 0.46546(11) 0.64179(9) 0.40350(9) 0.0223(3) Uani 1 1 d . . . . .
H65 H 0.4806 0.6758 0.4370 0.027 Uiso 1 1 calc R U . . .
C66 C 0.40440(12) 0.48780(9) 0.25237(11) 0.0289(4) Uani 1 1 d . . . . .
H66A H 0.3720 0.4529 0.2717 0.043 Uiso 1 1 calc R U . . .
H66B H 0.4568 0.4690 0.2401 0.043 Uiso 1 1 calc R U . . .
H66C H 0.3707 0.5064 0.2105 0.043 Uiso 1 1 calc R U . . .
C67 C 0.57225(16) 0.56848(11) 0.47633(14) 0.0497(6) Uani 1 1 d . . . . .
H67A H 0.5455 0.5488 0.5139 0.074 Uiso 1 1 calc R U . . .
H67B H 0.5987 0.6107 0.4923 0.074 Uiso 1 1 calc R U . . .
H67C H 0.6154 0.5381 0.4636 0.074 Uiso 1 1 calc R U . . .
B1 B 0.34328(11) 0.72258(9) 0.34386(10) 0.0161(3) 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
Ga1 H1 1.47(2) . ?
Ga1 Al1 2.5239(9) . ?
Ga1 N1 1.9779(13) . ?
Ga1 N2 1.9877(13) . ?
Al1 H2 1.48(2) . ?
Al1 N3 2.0175(15) . ?
Al1 N4 2.0458(15) . ?
N1 C2 1.334(2) . ?
N1 C6 1.437(2) . ?
N2 C4 1.331(2) . ?
N2 C18 1.4352(19) . ?
N3 C30 1.491(3) . ?
N3 C31 1.484(2) . ?
N3 C32 1.498(2) . ?
N4 C33 1.501(2) . ?
N4 C34 1.491(2) . ?
N4 C35 1.488(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(2) . ?
C2 C3 1.396(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.509(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.394(2) . ?
C7 C13 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(2) . ?
C11 C16 1.523(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.535(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.526(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.532(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.532(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.409(2) . ?
C18 C23 1.405(2) . ?
C19 C20 1.398(2) . ?
C19 C25 1.525(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C28 1.520(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.532(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.525(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.537(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.504(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.408(2) . ?
C36 C41 1.402(2) . ?
C36 B1 1.651(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(2) . ?
C38 C39 1.394(2) . ?
C38 C42 1.513(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 C41 1.400(2) . ?
C40 C43 1.513(2) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.408(2) . ?
C44 C49 1.399(2) . ?
C44 B1 1.649(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(2) . ?
C46 C47 1.399(3) . ?
C46 C50 1.505(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 C49 1.400(2) . ?
C48 C51 1.511(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.403(2) . ?
C52 C57 1.399(2) . ?
C52 B1 1.644(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(2) . ?
C54 C55 1.395(2) . ?
C54 C58 1.505(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(2) . ?
C56 C57 1.396(2) . ?
C56 C59 1.508(2) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.405(2) . ?
C60 C65 1.402(2) . ?
C60 B1 1.654(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(2) . ?
C62 C63 1.391(3) . ?
C62 C66 1.509(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(3) . ?
C64 C65 1.396(2) . ?
C64 C67 1.510(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
Al1 Ga1 H1 118.2(8) . . ?
N1 Ga1 H1 106.9(8) . . ?
N1 Ga1 Al1 115.42(4) . . ?
N1 Ga1 N2 93.57(6) . . ?
N2 Ga1 H1 104.6(8) . . ?
N2 Ga1 Al1 114.95(4) . . ?
Ga1 Al1 H2 126.9(9) . . ?
N3 Al1 Ga1 113.78(5) . . ?
N3 Al1 H2 101.4(9) . . ?
N3 Al1 N4 87.96(6) . . ?
N4 Al1 Ga1 115.23(5) . . ?
N4 Al1 H2 104.1(9) . . ?
C2 N1 Ga1 121.51(11) . . ?
C2 N1 C6 119.55(13) . . ?
C6 N1 Ga1 117.86(10) . . ?
C4 N2 Ga1 120.72(11) . . ?
C4 N2 C18 122.16(13) . . ?
C18 N2 Ga1 116.25(10) . . ?
C30 N3 Al1 112.91(12) . . ?
C30 N3 C32 108.49(15) . . ?
C31 N3 Al1 112.14(12) . . ?
C31 N3 C30 107.95(16) . . ?
C31 N3 C32 111.76(16) . . ?
C32 N3 Al1 103.55(11) . . ?
C33 N4 Al1 105.57(11) . . ?
C34 N4 Al1 110.82(11) . . ?
C34 N4 C33 109.06(14) . . ?
C35 N4 Al1 113.64(12) . . ?
C35 N4 C33 109.05(15) . . ?
C35 N4 C34 108.58(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.04(14) . . ?
N1 C2 C3 123.65(15) . . ?
C3 C2 C1 116.30(14) . . ?
C2 C3 H3 115.7 . . ?
C2 C3 C4 128.64(15) . . ?
C4 C3 H3 115.7 . . ?
N2 C4 C3 123.13(14) . . ?
N2 C4 C5 121.29(14) . . ?
C3 C4 C5 115.58(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.69(14) . . ?
C7 C6 C11 121.69(15) . . ?
C11 C6 N1 118.58(14) . . ?
C6 C7 C13 121.79(14) . . ?
C8 C7 C6 118.19(16) . . ?
C8 C7 C13 119.98(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.15(16) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.82(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.37(16) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C16 120.75(14) . . ?
C10 C11 C6 117.73(16) . . ?
C10 C11 C16 121.51(15) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 113.13(14) . . ?
C7 C13 H13 107.7 . . ?
C7 C13 C14 110.76(14) . . ?
C12 C13 H13 107.7 . . ?
C14 C13 C12 109.61(15) . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 112.21(15) . . ?
C11 C16 H16 106.9 . . ?
C11 C16 C17 113.96(15) . . ?
C15 C16 H16 106.9 . . ?
C15 C16 C17 109.46(15) . . ?
C17 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.12(14) . . ?
C23 C18 N2 120.25(14) . . ?
C23 C18 C19 121.47(14) . . ?
C18 C19 C25 120.31(14) . . ?
C20 C19 C18 118.18(15) . . ?
C20 C19 C25 121.51(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.23(16) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.61(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.41(15) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C28 122.40(14) . . ?
C22 C23 C18 118.03(15) . . ?
C22 C23 C28 119.57(14) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 111.57(14) . . ?
C19 C25 H25 107.3 . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C19 113.48(15) . . ?
C26 C25 C24 109.46(15) . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 110.83(14) . . ?
C23 C28 H28 107.9 . . ?
C23 C28 C29 111.27(15) . . ?
C27 C28 H28 107.9 . . ?
C29 C28 C27 110.94(14) . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
N3 C32 C33 109.71(15) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
N4 C33 C32 109.01(14) . . ?
N4 C33 H33A 109.9 . . ?
N4 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 B1 121.02(14) . . ?
C41 C36 C37 114.91(15) . . ?
C41 C36 B1 124.05(14) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.70(15) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C42 121.16(16) . . ?
C39 C38 C37 118.70(16) . . ?
C39 C38 C42 120.13(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.18(16) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 119.27(15) . . ?
C39 C40 C43 120.68(16) . . ?
C41 C40 C43 120.05(16) . . ?
C36 C41 H41 118.4 . . ?
C40 C41 C36 123.15(16) . . ?
C40 C41 H41 118.4 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 B1 121.04(14) . . ?
C49 C44 C45 115.12(15) . . ?
C49 C44 B1 123.76(14) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.66(16) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 118.30(16) . . ?
C45 C46 C50 121.07(16) . . ?
C47 C46 C50 120.63(16) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.69(15) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 118.71(16) . . ?
C47 C48 C51 121.30(16) . . ?
C49 C48 C51 119.98(17) . . ?
C44 C49 C48 123.46(16) . . ?
C44 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 B1 120.53(14) . . ?
C57 C52 C53 115.65(15) . . ?
C57 C52 B1 123.58(14) . . ?
C52 C53 H53 118.4 . . ?
C54 C53 C52 123.29(15) . . ?
C54 C53 H53 118.4 . . ?
C53 C54 C55 118.62(15) . . ?
C53 C54 C58 120.70(16) . . ?
C55 C54 C58 120.67(15) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.44(15) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.04(15) . . ?
C55 C56 C59 120.26(15) . . ?
C57 C56 C59 120.67(15) . . ?
C52 C57 H57 118.5 . . ?
C56 C57 C52 122.93(15) . . ?
C56 C57 H57 118.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 B1 122.15(14) . . ?
C65 C60 C61 115.33(15) . . ?
C65 C60 B1 121.74(14) . . ?
C60 C61 H61 118.4 . . ?
C62 C61 C60 123.20(16) . . ?
C62 C61 H61 118.4 . . ?
C61 C62 C66 121.08(17) . . ?
C63 C62 C61 118.72(16) . . ?
C63 C62 C66 120.20(16) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.65(16) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 118.87(17) . . ?
C63 C64 C67 120.32(17) . . ?
C65 C64 C67 120.80(18) . . ?
C60 C65 H65 118.4 . . ?
C64 C65 C60 123.16(16) . . ?
C64 C65 H65 118.4 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C36 B1 C60 110.92(13) . . ?
C44 B1 C36 110.19(13) . . ?
C44 B1 C60 110.84(13) . . ?
C52 B1 C36 109.56(13) . . ?
C52 B1 C44 108.88(13) . . ?
C52 B1 C60 106.35(12) . . ?

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
Ga1 N1 C2 C1 168.75(12) . . . . ?
Ga1 N1 C2 C3 -10.9(2) . . . . ?
Ga1 N1 C6 C7 -88.99(16) . . . . ?
Ga1 N1 C6 C11 89.11(15) . . . . ?
Ga1 N2 C4 C3 20.0(2) . . . . ?
Ga1 N2 C4 C5 -160.51(12) . . . . ?
Ga1 N2 C18 C19 -89.69(15) . . . . ?
Ga1 N2 C18 C23 85.77(16) . . . . ?
Al1 N3 C32 C33 45.36(16) . . . . ?
Al1 N4 C33 C32 34.32(17) . . . . ?
N1 C2 C3 C4 -10.9(3) . . . . ?
N1 C6 C7 C8 -179.85(14) . . . . ?
N1 C6 C7 C13 2.3(2) . . . . ?
N1 C6 C11 C10 179.56(14) . . . . ?
N1 C6 C11 C16 0.6(2) . . . . ?
N2 C18 C19 C20 174.55(14) . . . . ?
N2 C18 C19 C25 -5.8(2) . . . . ?
N2 C18 C23 C22 -172.85(14) . . . . ?
N2 C18 C23 C28 7.7(2) . . . . ?
N3 C32 C33 N4 -55.3(2) . . . . ?
C1 C2 C3 C4 169.39(17) . . . . ?
C2 N1 C6 C7 79.34(19) . . . . ?
C2 N1 C6 C11 -102.56(18) . . . . ?
C2 C3 C4 N2 5.7(3) . . . . ?
C2 C3 C4 C5 -173.88(17) . . . . ?
C4 N2 C18 C19 100.90(18) . . . . ?
C4 N2 C18 C23 -83.63(19) . . . . ?
C6 N1 C2 C1 0.9(2) . . . . ?
C6 N1 C2 C3 -178.80(16) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C6 C7 C13 C12 -129.30(17) . . . . ?
C6 C7 C13 C14 107.18(17) . . . . ?
C6 C11 C16 C15 80.3(2) . . . . ?
C6 C11 C16 C17 -154.62(15) . . . . ?
C7 C6 C11 C10 -2.4(2) . . . . ?
C7 C6 C11 C16 178.63(15) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C7 C13 C12 52.9(2) . . . . ?
C8 C7 C13 C14 -70.61(19) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 1.2(3) . . . . ?
C9 C10 C11 C16 -179.84(16) . . . . ?
C10 C11 C16 C15 -98.7(2) . . . . ?
C10 C11 C16 C17 26.4(2) . . . . ?
C11 C6 C7 C8 2.1(2) . . . . ?
C11 C6 C7 C13 -175.71(14) . . . . ?
C13 C7 C8 C9 177.25(16) . . . . ?
C18 N2 C4 C3 -171.09(15) . . . . ?
C18 N2 C4 C5 8.4(2) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C18 C19 C25 C24 -79.57(19) . . . . ?
C18 C19 C25 C26 156.22(15) . . . . ?
C18 C23 C28 C27 121.46(17) . . . . ?
C18 C23 C28 C29 -114.60(17) . . . . ?
C19 C18 C23 C22 2.5(2) . . . . ?
C19 C18 C23 C28 -177.02(15) . . . . ?
C19 C20 C21 C22 2.5(3) . . . . ?
C20 C19 C25 C24 100.05(19) . . . . ?
C20 C19 C25 C26 -24.2(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C18 -1.7(2) . . . . ?
C21 C22 C23 C28 177.85(15) . . . . ?
C22 C23 C28 C27 -58.0(2) . . . . ?
C22 C23 C28 C29 65.92(19) . . . . ?
C23 C18 C19 C20 -0.9(2) . . . . ?
C23 C18 C19 C25 178.77(14) . . . . ?
C25 C19 C20 C21 178.73(15) . . . . ?
C30 N3 C32 C33 165.54(16) . . . . ?
C31 N3 C32 C33 -75.54(19) . . . . ?
C34 N4 C33 C32 -84.81(18) . . . . ?
C35 N4 C33 C32 156.77(16) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C36 C37 C38 C42 179.62(16) . . . . ?
C37 C36 C41 C40 -2.4(2) . . . . ?
C37 C36 B1 C44 -164.71(14) . . . . ?
C37 C36 B1 C52 -44.93(19) . . . . ?
C37 C36 B1 C60 72.18(18) . . . . ?
C37 C38 C39 C40 -1.4(3) . . . . ?
C38 C39 C40 C41 2.1(3) . . . . ?
C38 C39 C40 C43 -177.20(17) . . . . ?
C39 C40 C41 C36 -0.1(3) . . . . ?
C41 C36 C37 C38 3.2(2) . . . . ?
C41 C36 B1 C44 16.8(2) . . . . ?
C41 C36 B1 C52 136.56(15) . . . . ?
C41 C36 B1 C60 -106.33(17) . . . . ?
C42 C38 C39 C40 177.62(17) . . . . ?
C43 C40 C41 C36 179.20(16) . . . . ?
C44 C45 C46 C47 0.7(2) . . . . ?
C44 C45 C46 C50 -179.70(16) . . . . ?
C45 C44 C49 C48 2.3(2) . . . . ?
C45 C44 B1 C36 -70.04(18) . . . . ?
C45 C44 B1 C52 169.77(14) . . . . ?
C45 C44 B1 C60 53.12(19) . . . . ?
C45 C46 C47 C48 1.6(2) . . . . ?
C46 C47 C48 C49 -1.8(2) . . . . ?
C46 C47 C48 C51 177.01(17) . . . . ?
C47 C48 C49 C44 -0.2(3) . . . . ?
C49 C44 C45 C46 -2.6(2) . . . . ?
C49 C44 B1 C36 106.44(17) . . . . ?
C49 C44 B1 C52 -13.7(2) . . . . ?
C49 C44 B1 C60 -130.40(16) . . . . ?
C50 C46 C47 C48 -178.00(16) . . . . ?
C51 C48 C49 C44 -179.05(17) . . . . ?
C52 C53 C54 C55 -2.4(3) . . . . ?
C52 C53 C54 C58 176.03(16) . . . . ?
C53 C52 C57 C56 -0.8(2) . . . . ?
C53 C52 B1 C36 -46.66(19) . . . . ?
C53 C52 B1 C44 73.91(18) . . . . ?
C53 C52 B1 C60 -166.61(14) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C54 C55 C56 C57 0.1(2) . . . . ?
C54 C55 C56 C59 178.06(16) . . . . ?
C55 C56 C57 C52 -0.3(2) . . . . ?
C57 C52 C53 C54 2.2(2) . . . . ?
C57 C52 B1 C36 139.36(15) . . . . ?
C57 C52 B1 C44 -100.07(17) . . . . ?
C57 C52 B1 C60 19.4(2) . . . . ?
C58 C54 C55 C56 -177.27(16) . . . . ?
C59 C56 C57 C52 -178.22(15) . . . . ?
C60 C61 C62 C63 -0.9(2) . . . . ?
C60 C61 C62 C66 179.26(15) . . . . ?
C61 C60 C65 C64 -2.3(2) . . . . ?
C61 C60 B1 C36 -41.2(2) . . . . ?
C61 C60 B1 C44 -163.97(14) . . . . ?
C61 C60 B1 C52 77.82(18) . . . . ?
C61 C62 C63 C64 -1.2(3) . . . . ?
C62 C63 C64 C65 1.4(3) . . . . ?
C62 C63 C64 C67 -178.6(2) . . . . ?
C63 C64 C65 C60 0.4(3) . . . . ?
C65 C60 C61 C62 2.6(2) . . . . ?
C65 C60 B1 C36 149.35(15) . . . . ?
C65 C60 B1 C44 26.6(2) . . . . ?
C65 C60 B1 C52 -91.59(17) . . . . ?
C66 C62 C63 C64 178.61(17) . . . . ?
C67 C64 C65 C60 -179.6(2) . . . . ?
B1 C36 C37 C38 -175.49(15) . . . . ?
B1 C36 C41 C40 176.20(15) . . . . ?
B1 C44 C45 C46 174.19(15) . . . . ?
B1 C44 C49 C48 -174.38(15) . . . . ?
B1 C52 C53 C54 -172.27(15) . . . . ?
B1 C52 C57 C56 173.45(15) . . . . ?
B1 C60 C61 C62 -167.43(15) . . . . ?
B1 C60 C65 C64 167.75(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Al
_database_code_depnum_ccdc_archive 'CCDC 2095420'
loop_
_audit_author_name
_audit_author_address
'Louis Morris'
;Institute for Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H59 Al2 N4, C32 H36 B'
_chemical_formula_sum            'C67 H95 Al2 B N4'
_chemical_formula_weight         1021.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.022(3)
_cell_length_b                   20.090(4)
_cell_length_c                   19.443(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.52(3)
_cell_angle_gamma                90
_cell_volume                     6189(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89120
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.2917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.092
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10509
_reflns_number_total             12065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.1845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C37(H37),
 C39(H39), C41(H41), C45(H45), C47(H47), C49(H49), C53(H53), C55(H55), C57(H57),
  C61(H61), C63(H63), C65(H65)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.17523(2) 0.69605(2) 0.77542(2) 0.02117(9) Uani 1 1 d . . . . .
H H 0.1854(10) 0.7086(8) 0.6976(8) 0.037(4) Uiso 1 1 d . . . . .
Al2 Al 0.31877(2) 0.67114(2) 0.85374(2) 0.02412(9) Uani 1 1 d . . . . .
HA H 0.3352(10) 0.6575(8) 0.9300(8) 0.035(4) Uiso 1 1 d . . . . .
N1 N 0.08985(6) 0.62994(5) 0.77800(5) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.11156(6) 0.76728(5) 0.80650(5) 0.0218(2) Uani 1 1 d . . . . .
N3 N 0.38823(7) 0.59814(6) 0.81776(6) 0.0303(2) Uani 1 1 d . . . . .
N4 N 0.41652(7) 0.73516(6) 0.84371(6) 0.0292(2) Uani 1 1 d . . . . .
C1 C -0.05934(8) 0.59436(6) 0.74618(7) 0.0272(3) Uani 1 1 d . . . . .
H1A H -0.0862 0.6025 0.6983 0.041 Uiso 1 1 calc R U . . .
H1B H -0.1019 0.5969 0.7775 0.041 Uiso 1 1 calc R U . . .
H1C H -0.0336 0.5500 0.7493 0.041 Uiso 1 1 calc R U . . .
C2 C 0.00776(8) 0.64601(6) 0.76676(6) 0.0227(2) Uani 1 1 d . . . . .
C3 C -0.02062(8) 0.71102(6) 0.77354(7) 0.0254(3) Uani 1 1 d . . . . .
H3 H -0.0795 0.7180 0.7609 0.031 Uiso 1 1 calc R U . . .
C4 C 0.02690(8) 0.76697(6) 0.79655(7) 0.0242(3) Uani 1 1 d . . . . .
C5 C -0.02143(8) 0.82893(7) 0.80974(8) 0.0311(3) Uani 1 1 d . . . . .
H5A H 0.0070 0.8513 0.8515 0.047 Uiso 1 1 calc R U . . .
H5B H -0.0789 0.8168 0.8165 0.047 Uiso 1 1 calc R U . . .
H5C H -0.0238 0.8589 0.7698 0.047 Uiso 1 1 calc R U . . .
C6 C 0.11664(7) 0.56134(6) 0.78121(6) 0.0215(2) Uani 1 1 d . . . . .
C7 C 0.12471(8) 0.52632(6) 0.71994(6) 0.0231(2) Uani 1 1 d . . . . .
C8 C 0.15980(8) 0.46253(6) 0.72644(7) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.1672 0.4385 0.6857 0.031 Uiso 1 1 calc R U . . .
C9 C 0.18404(8) 0.43374(6) 0.79083(7) 0.0281(3) Uani 1 1 d . . . . .
H9 H 0.2082 0.3905 0.7941 0.034 Uiso 1 1 calc R U . . .
C10 C 0.17302(8) 0.46818(6) 0.85067(7) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.1882 0.4475 0.8947 0.033 Uiso 1 1 calc R U . . .
C11 C 0.14017(8) 0.53254(6) 0.84750(6) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.09581(9) 0.55490(7) 0.64795(6) 0.0274(3) Uani 1 1 d . . . . .
H12 H 0.0692 0.5992 0.6538 0.033 Uiso 1 1 calc R U . . .
C13 C 0.02907(9) 0.51008(7) 0.60629(7) 0.0339(3) Uani 1 1 d . . . . .
H13A H 0.0096 0.5305 0.5610 0.051 Uiso 1 1 calc R U . . .
H13B H -0.0188 0.5048 0.6318 0.051 Uiso 1 1 calc R U . . .
H13C H 0.0538 0.4664 0.5995 0.051 Uiso 1 1 calc R U . . .
C14 C 0.17058(10) 0.56588(7) 0.60847(7) 0.0326(3) Uani 1 1 d . . . . .
H14A H 0.2030 0.5245 0.6084 0.049 Uiso 1 1 calc R U . . .
H14B H 0.2069 0.6011 0.6313 0.049 Uiso 1 1 calc R U . . .
H14C H 0.1496 0.5790 0.5605 0.049 Uiso 1 1 calc R U . . .
C15 C 0.12917(9) 0.57113(7) 0.91313(6) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.1421 0.6189 0.9047 0.033 Uiso 1 1 calc R U . . .
C16 C 0.03815(9) 0.56788(8) 0.92812(7) 0.0358(3) Uani 1 1 d . . . . .
H16A H 0.0232 0.5215 0.9361 0.054 Uiso 1 1 calc R U . . .
H16B H 0.0001 0.5857 0.8883 0.054 Uiso 1 1 calc R U . . .
H16C H 0.0329 0.5944 0.9696 0.054 Uiso 1 1 calc R U . . .
C17 C 0.18915(10) 0.54846(8) 0.97733(7) 0.0378(3) Uani 1 1 d . . . . .
H17A H 0.1859 0.5796 1.0156 0.057 Uiso 1 1 calc R U . . .
H17B H 0.2470 0.5474 0.9666 0.057 Uiso 1 1 calc R U . . .
H17C H 0.1730 0.5038 0.9909 0.057 Uiso 1 1 calc R U . . .
C18 C 0.15490(7) 0.82804(6) 0.83005(7) 0.0228(2) Uani 1 1 d . . . . .
C19 C 0.18904(8) 0.83391(6) 0.90078(7) 0.0251(3) Uani 1 1 d . . . . .
C20 C 0.22965(9) 0.89339(7) 0.92238(7) 0.0301(3) Uani 1 1 d . . . . .
H20 H 0.2523 0.8990 0.9700 0.036 Uiso 1 1 calc R U . . .
C21 C 0.23766(9) 0.94453(7) 0.87596(7) 0.0325(3) Uani 1 1 d . . . . .
H21 H 0.2654 0.9846 0.8919 0.039 Uiso 1 1 calc R U . . .
C22 C 0.20527(8) 0.93720(7) 0.80646(7) 0.0290(3) Uani 1 1 d . . . . .
H22 H 0.2115 0.9723 0.7749 0.035 Uiso 1 1 calc R U . . .
C23 C 0.16355(8) 0.87888(6) 0.78183(7) 0.0243(3) Uani 1 1 d . . . . .
C24 C 0.18078(9) 0.77759(7) 0.95176(7) 0.0289(3) Uani 1 1 d . . . . .
H24 H 0.1857 0.7349 0.9262 0.035 Uiso 1 1 calc R U . . .
C25 C 0.09442(10) 0.77706(9) 0.97660(8) 0.0403(4) Uani 1 1 d . . . . .
H25A H 0.0922 0.7405 1.0096 0.060 Uiso 1 1 calc R U . . .
H25B H 0.0501 0.7710 0.9366 0.060 Uiso 1 1 calc R U . . .
H25C H 0.0857 0.8194 0.9995 0.060 Uiso 1 1 calc R U . . .
C26 C 0.25011(9) 0.77711(7) 1.01486(7) 0.0338(3) Uani 1 1 d . . . . .
H26A H 0.2442 0.8164 1.0436 0.051 Uiso 1 1 calc R U . . .
H26B H 0.3055 0.7779 0.9991 0.051 Uiso 1 1 calc R U . . .
H26C H 0.2451 0.7367 1.0423 0.051 Uiso 1 1 calc R U . . .
C27 C 0.13204(8) 0.87096(6) 0.70462(7) 0.0267(3) Uani 1 1 d . . . . .
H27 H 0.0974 0.8294 0.6983 0.032 Uiso 1 1 calc R U . . .
C28 C 0.07641(10) 0.92887(7) 0.67395(8) 0.0358(3) Uani 1 1 d . . . . .
H28A H 0.1101 0.9697 0.6763 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0296 0.9348 0.7006 0.054 Uiso 1 1 calc R U . . .
H28C H 0.0540 0.9191 0.6253 0.054 Uiso 1 1 calc R U . . .
C29 C 0.20623(9) 0.86266(7) 0.66409(7) 0.0326(3) Uani 1 1 d . . . . .
H29A H 0.1848 0.8551 0.6148 0.049 Uiso 1 1 calc R U . . .
H29B H 0.2405 0.8245 0.6825 0.049 Uiso 1 1 calc R U . . .
H29C H 0.2409 0.9030 0.6689 0.049 Uiso 1 1 calc R U . . .
C30 C 0.38533(10) 0.53443(8) 0.85638(9) 0.0417(4) Uani 1 1 d . . . . .
H30A H 0.4016 0.5425 0.9063 0.062 Uiso 1 1 calc R U . . .
H30B H 0.4245 0.5025 0.8404 0.062 Uiso 1 1 calc R U . . .
H30C H 0.3279 0.5163 0.8479 0.062 Uiso 1 1 calc R U . . .
C31 C 0.36084(10) 0.58463(9) 0.74279(8) 0.0457(4) Uani 1 1 d . . . . .
H31A H 0.3038 0.5657 0.7362 0.069 Uiso 1 1 calc R U . . .
H31B H 0.3999 0.5530 0.7261 0.069 Uiso 1 1 calc R U . . .
H31C H 0.3607 0.6263 0.7165 0.069 Uiso 1 1 calc R U . . .
C32 C 0.47642(8) 0.62451(7) 0.83094(8) 0.0339(3) Uani 1 1 d . . . . .
H32A H 0.5132 0.5976 0.8051 0.041 Uiso 1 1 calc R U . . .
H32B H 0.4986 0.6213 0.8811 0.041 Uiso 1 1 calc R U . . .
C33 C 0.47735(9) 0.69582(8) 0.80797(8) 0.0370(3) Uani 1 1 d . . . . .
H33A H 0.4609 0.6986 0.7569 0.044 Uiso 1 1 calc R U . . .
H33B H 0.5349 0.7144 0.8199 0.044 Uiso 1 1 calc R U . . .
C34 C 0.45997(10) 0.75675(8) 0.91331(8) 0.0376(3) Uani 1 1 d . . . . .
H34A H 0.4206 0.7822 0.9371 0.056 Uiso 1 1 calc R U . . .
H34B H 0.5085 0.7847 0.9075 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4793 0.7175 0.9411 0.056 Uiso 1 1 calc R U . . .
C35 C 0.38976(10) 0.79518(8) 0.80183(10) 0.0470(4) Uani 1 1 d . . . . .
H35A H 0.3608 0.7817 0.7560 0.070 Uiso 1 1 calc R U . . .
H35B H 0.4395 0.8219 0.7962 0.070 Uiso 1 1 calc R U . . .
H35C H 0.3513 0.8217 0.8256 0.070 Uiso 1 1 calc R U . . .
C36 C 0.25670(8) 0.29890(6) 0.37632(6) 0.0223(2) Uani 1 1 d . . . . .
C37 C 0.25276(8) 0.35498(6) 0.41867(6) 0.0237(2) Uani 1 1 d . . . . .
H37 H 0.2994 0.3847 0.4250 0.028 Uiso 1 1 calc R U . . .
C38 C 0.18339(8) 0.36919(7) 0.45193(6) 0.0257(3) Uani 1 1 d . . . . .
C39 C 0.11506(8) 0.32579(7) 0.44330(7) 0.0275(3) Uani 1 1 d . . . . .
H39 H 0.0676 0.3348 0.4658 0.033 Uiso 1 1 calc R U . . .
C40 C 0.11557(8) 0.26920(7) 0.40196(7) 0.0269(3) Uani 1 1 d . . . . .
C41 C 0.18543(8) 0.25751(7) 0.36859(7) 0.0251(3) Uani 1 1 d . . . . .
H41 H 0.1847 0.2197 0.3392 0.030 Uiso 1 1 calc R U . . .
C42 C 0.18381(9) 0.42901(7) 0.49857(7) 0.0325(3) Uani 1 1 d . . . . .
H42A H 0.2406 0.4483 0.5066 0.049 Uiso 1 1 calc R U . . .
H42B H 0.1673 0.4155 0.5431 0.049 Uiso 1 1 calc R U . . .
H42C H 0.1438 0.4622 0.4763 0.049 Uiso 1 1 calc R U . . .
C43 C 0.04347(9) 0.22046(8) 0.39513(8) 0.0355(3) Uani 1 1 d . . . . .
H43A H 0.0407 0.1998 0.4404 0.053 Uiso 1 1 calc R U . . .
H43B H 0.0523 0.1860 0.3613 0.053 Uiso 1 1 calc R U . . .
H43C H -0.0095 0.2439 0.3793 0.053 Uiso 1 1 calc R U . . .
C44 C 0.31431(7) 0.25158(6) 0.26260(6) 0.0232(2) Uani 1 1 d . . . . .
C45 C 0.25564(8) 0.28720(6) 0.21539(7) 0.0253(3) Uani 1 1 d . . . . .
H45 H 0.2292 0.3250 0.2321 0.030 Uiso 1 1 calc R U . . .
C46 C 0.23411(8) 0.27024(7) 0.14560(7) 0.0288(3) Uani 1 1 d . . . . .
C47 C 0.27161(9) 0.21423(7) 0.12054(7) 0.0308(3) Uani 1 1 d . . . . .
H47 H 0.2588 0.2025 0.0728 0.037 Uiso 1 1 calc R U . . .
C48 C 0.32754(8) 0.17567(7) 0.16528(7) 0.0295(3) Uani 1 1 d . . . . .
C49 C 0.34781(8) 0.19469(6) 0.23469(7) 0.0254(3) Uani 1 1 d . . . . .
H49 H 0.3862 0.1678 0.2647 0.031 Uiso 1 1 calc R U . . .
C50 C 0.17072(10) 0.31086(8) 0.09745(7) 0.0370(3) Uani 1 1 d . . . . .
H50A H 0.1134 0.2980 0.1040 0.055 Uiso 1 1 calc R U . . .
H50B H 0.1784 0.3026 0.0491 0.055 Uiso 1 1 calc R U . . .
H50C H 0.1793 0.3583 0.1081 0.055 Uiso 1 1 calc R U . . .
C51 C 0.36554(10) 0.11318(8) 0.13937(9) 0.0396(4) Uani 1 1 d . . . . .
H51A H 0.3287 0.0752 0.1446 0.059 Uiso 1 1 calc R U . . .
H51B H 0.4212 0.1053 0.1665 0.059 Uiso 1 1 calc R U . . .
H51C H 0.3713 0.1186 0.0902 0.059 Uiso 1 1 calc R U . . .
C52 C 0.39028(8) 0.21724(6) 0.39130(7) 0.0239(3) Uani 1 1 d . . . . .
C53 C 0.35379(8) 0.18106(7) 0.44082(7) 0.0263(3) Uani 1 1 d . . . . .
H53 H 0.2996 0.1941 0.4501 0.032 Uiso 1 1 calc R U . . .
C54 C 0.39314(9) 0.12675(7) 0.47730(7) 0.0294(3) Uani 1 1 d . . . . .
C55 C 0.47229(9) 0.10738(7) 0.46406(7) 0.0291(3) Uani 1 1 d . . . . .
H55 H 0.4990 0.0698 0.4874 0.035 Uiso 1 1 calc R U . . .
C56 C 0.51324(8) 0.14264(7) 0.41669(7) 0.0273(3) Uani 1 1 d . . . . .
C57 C 0.47198(8) 0.19646(6) 0.38207(7) 0.0255(3) Uani 1 1 d . . . . .
H57 H 0.5003 0.2206 0.3504 0.031 Uiso 1 1 calc R U . . .
C58 C 0.34955(10) 0.09109(8) 0.53060(9) 0.0413(4) Uani 1 1 d . . . . .
H58A H 0.3493 0.1198 0.5713 0.062 Uiso 1 1 calc R U . . .
H58B H 0.3798 0.0497 0.5447 0.062 Uiso 1 1 calc R U . . .
H58C H 0.2913 0.0807 0.5103 0.062 Uiso 1 1 calc R U . . .
C59 C 0.60045(9) 0.12278(8) 0.40418(7) 0.0345(3) Uani 1 1 d . . . . .
H59A H 0.6120 0.1424 0.3604 0.052 Uiso 1 1 calc R U . . .
H59B H 0.6039 0.0742 0.4014 0.052 Uiso 1 1 calc R U . . .
H59C H 0.6421 0.1389 0.4426 0.052 Uiso 1 1 calc R U . . .
C60 C 0.40173(8) 0.34441(6) 0.34625(7) 0.0236(3) Uani 1 1 d . . . . .
C61 C 0.46364(8) 0.35796(7) 0.40328(7) 0.0286(3) Uani 1 1 d . . . . .
H61 H 0.4783 0.3238 0.4367 0.034 Uiso 1 1 calc R U . . .
C62 C 0.50498(9) 0.41921(7) 0.41347(8) 0.0335(3) Uani 1 1 d . . . . .
C63 C 0.48413(9) 0.46931(7) 0.36481(8) 0.0325(3) Uani 1 1 d . . . . .
H63 H 0.5108 0.5115 0.3717 0.039 Uiso 1 1 calc R U . . .
C64 C 0.42474(8) 0.45846(7) 0.30624(7) 0.0277(3) Uani 1 1 d . . . . .
C65 C 0.38538(8) 0.39655(6) 0.29776(7) 0.0254(3) Uani 1 1 d . . . . .
H65 H 0.3455 0.3891 0.2572 0.031 Uiso 1 1 calc R U . . .
C66 C 0.57116(12) 0.43066(9) 0.47618(11) 0.0545(5) Uani 1 1 d . . . . .
H66A H 0.5439 0.4335 0.5180 0.082 Uiso 1 1 calc R U . . .
H66B H 0.6012 0.4723 0.4703 0.082 Uiso 1 1 calc R U . . .
H66C H 0.6113 0.3936 0.4809 0.082 Uiso 1 1 calc R U . . .
C67 C 0.40431(10) 0.51290(7) 0.25288(8) 0.0350(3) Uani 1 1 d . . . . .
H67A H 0.3746 0.5491 0.2729 0.052 Uiso 1 1 calc R U . . .
H67B H 0.3683 0.4949 0.2119 0.052 Uiso 1 1 calc R U . . .
H67C H 0.4567 0.5300 0.2392 0.052 Uiso 1 1 calc R U . . .
B1 B 0.34167(9) 0.27735(7) 0.34342(7) 0.0228(3) 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
Al1 H 1.565(16) . ?
Al1 Al2 2.6117(9) . ?
Al1 N1 1.9126(11) . ?
Al1 N2 1.9069(11) . ?
Al2 HA 1.492(16) . ?
Al2 N3 2.0272(12) . ?
Al2 N4 2.0580(12) . ?
N1 C2 1.3405(16) . ?
N1 C6 1.4420(16) . ?
N2 C4 1.3416(16) . ?
N2 C18 1.4447(16) . ?
N3 C30 1.488(2) . ?
N3 C31 1.4838(19) . ?
N3 C32 1.4952(17) . ?
N4 C33 1.5026(18) . ?
N4 C34 1.4915(19) . ?
N4 C35 1.4825(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5051(17) . ?
C2 C3 1.3956(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3936(18) . ?
C4 C5 1.5078(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4060(17) . ?
C6 C11 1.4120(17) . ?
C7 C8 1.3976(18) . ?
C7 C12 1.5203(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3816(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3873(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3939(18) . ?
C11 C15 1.5255(18) . ?
C12 H12 1.0000 . ?
C12 C13 1.5341(19) . ?
C12 C14 1.532(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.530(2) . ?
C15 C17 1.5276(19) . ?
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 C19 1.4077(18) . ?
C18 C23 1.4071(18) . ?
C19 C20 1.3952(19) . ?
C19 C24 1.5228(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3979(18) . ?
C23 C27 1.5195(18) . ?
C24 H24 1.0000 . ?
C24 C25 1.5317(19) . ?
C24 C26 1.528(2) . ?
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 H27 1.0000 . ?
C27 C28 1.5317(18) . ?
C27 C29 1.5295(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.501(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.4023(18) . ?
C36 C41 1.4027(18) . ?
C36 B1 1.6457(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.3957(18) . ?
C38 C39 1.3901(19) . ?
C38 C42 1.5051(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.3930(19) . ?
C40 C41 1.3943(18) . ?
C40 C43 1.5052(19) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.4079(18) . ?
C44 C49 1.4053(18) . ?
C44 B1 1.6510(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.3920(19) . ?
C46 C47 1.397(2) . ?
C46 C50 1.5141(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(2) . ?
C48 C49 1.3939(19) . ?
C48 C51 1.5138(19) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.4012(18) . ?
C52 C57 1.4105(18) . ?
C52 B1 1.6484(19) . ?
C53 H53 0.9500 . ?
C53 C54 1.3995(19) . ?
C54 C55 1.387(2) . ?
C54 C58 1.513(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(2) . ?
C56 C57 1.3884(18) . ?
C56 C59 1.5072(19) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.4007(19) . ?
C60 C65 1.4076(18) . ?
C60 B1 1.6517(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.3977(19) . ?
C62 C63 1.388(2) . ?
C62 C66 1.510(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(2) . ?
C64 C65 1.3933(19) . ?
C64 C67 1.5096(19) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
Al2 Al1 H 112.7(6) . . ?
N1 Al1 H 108.3(6) . . ?
N1 Al1 Al2 115.03(4) . . ?
N2 Al1 H 108.8(6) . . ?
N2 Al1 Al2 115.17(4) . . ?
N2 Al1 N1 95.43(5) . . ?
Al1 Al2 HA 128.7(6) . . ?
N3 Al2 Al1 114.74(4) . . ?
N3 Al2 HA 100.6(6) . . ?
N3 Al2 N4 87.42(5) . . ?
N4 Al2 Al1 116.22(4) . . ?
N4 Al2 HA 100.6(6) . . ?
C2 N1 Al1 121.12(8) . . ?
C2 N1 C6 121.05(10) . . ?
C6 N1 Al1 117.09(8) . . ?
C4 N2 Al1 121.85(9) . . ?
C4 N2 C18 118.55(10) . . ?
C18 N2 Al1 118.68(8) . . ?
C30 N3 Al2 112.85(9) . . ?
C30 N3 C32 108.52(11) . . ?
C31 N3 Al2 111.94(9) . . ?
C31 N3 C30 108.16(13) . . ?
C31 N3 C32 111.57(12) . . ?
C32 N3 Al2 103.75(8) . . ?
C33 N4 Al2 105.67(9) . . ?
C34 N4 Al2 110.81(9) . . ?
C34 N4 C33 108.97(11) . . ?
C35 N4 Al2 113.46(9) . . ?
C35 N4 C33 109.17(12) . . ?
C35 N4 C34 108.65(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.48(11) . . ?
N1 C2 C3 122.39(11) . . ?
C3 C2 C1 116.13(11) . . ?
C2 C3 H3 116.0 . . ?
C4 C3 C2 127.94(12) . . ?
C4 C3 H3 116.0 . . ?
N2 C4 C3 122.87(11) . . ?
N2 C4 C5 120.36(11) . . ?
C3 C4 C5 116.77(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.38(11) . . ?
C7 C6 C11 121.51(11) . . ?
C11 C6 N1 117.95(11) . . ?
C6 C7 C12 122.50(11) . . ?
C8 C7 C6 117.94(11) . . ?
C8 C7 C12 119.55(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.41(12) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.84(12) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.31(12) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 120.46(11) . . ?
C10 C11 C6 117.94(12) . . ?
C10 C11 C15 121.60(11) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 110.97(11) . . ?
C7 C12 C14 111.20(11) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.83(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.4 . . ?
C11 C15 C16 111.66(11) . . ?
C11 C15 C17 113.28(12) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 109.49(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.65(11) . . ?
C23 C18 N2 119.48(11) . . ?
C23 C18 C19 121.85(11) . . ?
C18 C19 C24 120.99(11) . . ?
C20 C19 C18 117.53(12) . . ?
C20 C19 C24 121.47(12) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.53(13) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.01(13) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.04(13) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 122.08(11) . . ?
C22 C23 C18 118.00(12) . . ?
C22 C23 C27 119.88(12) . . ?
C19 C24 H24 107.0 . . ?
C19 C24 C25 112.33(12) . . ?
C19 C24 C26 113.85(11) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
C26 C24 C25 109.27(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 113.21(11) . . ?
C23 C27 C29 110.52(11) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 109.52(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
N3 C32 C33 109.75(12) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
N4 C33 H33A 109.8 . . ?
N4 C33 H33B 109.8 . . ?
C32 C33 N4 109.18(11) . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 115.63(11) . . ?
C37 C36 B1 123.46(11) . . ?
C41 C36 B1 120.64(11) . . ?
C36 C37 H37 118.5 . . ?
C38 C37 C36 122.99(12) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C42 120.64(12) . . ?
C39 C38 C37 118.87(12) . . ?
C39 C38 C42 120.45(12) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.64(12) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 118.67(12) . . ?
C39 C40 C43 120.78(12) . . ?
C41 C40 C43 120.52(12) . . ?
C36 C41 H41 118.4 . . ?
C40 C41 C36 123.17(12) . . ?
C40 C41 H41 118.4 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 B1 121.24(11) . . ?
C49 C44 C45 114.71(12) . . ?
C49 C44 B1 124.04(11) . . ?
C44 C45 H45 118.1 . . ?
C46 C45 C44 123.79(12) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 C47 118.68(12) . . ?
C45 C46 C50 121.17(13) . . ?
C47 C46 C50 120.15(12) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.12(12) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 119.32(12) . . ?
C47 C48 C51 120.54(13) . . ?
C49 C48 C51 120.13(13) . . ?
C44 C49 H49 118.3 . . ?
C48 C49 C44 123.31(12) . . ?
C48 C49 H49 118.3 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 115.06(12) . . ?
C53 C52 B1 123.90(11) . . ?
C57 C52 B1 120.97(11) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 C52 123.37(12) . . ?
C54 C53 H53 118.3 . . ?
C53 C54 C58 119.82(13) . . ?
C55 C54 C53 118.71(12) . . ?
C55 C54 C58 121.47(13) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.73(12) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C59 120.56(12) . . ?
C57 C56 C55 118.50(12) . . ?
C57 C56 C59 120.94(13) . . ?
C52 C57 H57 118.2 . . ?
C56 C57 C52 123.57(12) . . ?
C56 C57 H57 118.2 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 115.18(12) . . ?
C61 C60 B1 121.70(11) . . ?
C65 C60 B1 122.34(11) . . ?
C60 C61 H61 118.4 . . ?
C62 C61 C60 123.26(13) . . ?
C62 C61 H61 118.4 . . ?
C61 C62 C66 120.65(14) . . ?
C63 C62 C61 118.74(13) . . ?
C63 C62 C66 120.61(14) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.77(13) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 118.71(13) . . ?
C63 C64 C67 120.16(13) . . ?
C65 C64 C67 121.14(13) . . ?
C60 C65 H65 118.4 . . ?
C64 C65 C60 123.29(12) . . ?
C64 C65 H65 118.4 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C36 B1 C44 109.52(10) . . ?
C36 B1 C52 108.79(10) . . ?
C36 B1 C60 106.49(10) . . ?
C44 B1 C60 111.02(10) . . ?
C52 B1 C44 110.14(10) . . ?
C52 B1 C60 110.78(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 160.31(9) . . . . ?
Al1 N1 C2 C3 -19.87(16) . . . . ?
Al1 N1 C6 C7 -85.46(13) . . . . ?
Al1 N1 C6 C11 89.97(12) . . . . ?
Al1 N2 C4 C3 10.75(17) . . . . ?
Al1 N2 C4 C5 -168.81(10) . . . . ?
Al1 N2 C18 C19 -89.54(12) . . . . ?
Al1 N2 C18 C23 89.05(12) . . . . ?
Al2 N3 C32 C33 -45.75(13) . . . . ?
Al2 N4 C33 C32 -33.95(13) . . . . ?
N1 C2 C3 C4 -4.8(2) . . . . ?
N1 C6 C7 C8 172.98(11) . . . . ?
N1 C6 C7 C12 -7.84(18) . . . . ?
N1 C6 C11 C10 -174.51(11) . . . . ?
N1 C6 C11 C15 5.82(17) . . . . ?
N2 C18 C19 C20 -179.21(11) . . . . ?
N2 C18 C19 C24 0.05(17) . . . . ?
N2 C18 C23 C22 179.53(11) . . . . ?
N2 C18 C23 C27 -2.75(17) . . . . ?
N3 C32 C33 N4 55.26(15) . . . . ?
C1 C2 C3 C4 175.03(13) . . . . ?
C2 N1 C6 C7 84.79(15) . . . . ?
C2 N1 C6 C11 -99.78(14) . . . . ?
C2 C3 C4 N2 10.0(2) . . . . ?
C2 C3 C4 C5 -170.47(13) . . . . ?
C4 N2 C18 C19 101.25(14) . . . . ?
C4 N2 C18 C23 -80.16(15) . . . . ?
C6 N1 C2 C1 -9.54(17) . . . . ?
C6 N1 C2 C3 170.28(11) . . . . ?
C6 C7 C8 C9 1.59(19) . . . . ?
C6 C7 C12 C13 -120.90(13) . . . . ?
C6 C7 C12 C14 115.24(13) . . . . ?
C6 C11 C15 C16 80.73(15) . . . . ?
C6 C11 C15 C17 -155.09(12) . . . . ?
C7 C6 C11 C10 0.87(18) . . . . ?
C7 C6 C11 C15 -178.80(11) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C8 C7 C12 C13 58.27(16) . . . . ?
C8 C7 C12 C14 -65.60(15) . . . . ?
C8 C9 C10 C11 -2.0(2) . . . . ?
C9 C10 C11 C6 1.31(19) . . . . ?
C9 C10 C11 C15 -179.03(12) . . . . ?
C10 C11 C15 C16 -98.92(15) . . . . ?
C10 C11 C15 C17 25.25(18) . . . . ?
C11 C6 C7 C8 -2.28(18) . . . . ?
C11 C6 C7 C12 176.90(12) . . . . ?
C12 C7 C8 C9 -177.61(12) . . . . ?
C18 N2 C4 C3 179.61(12) . . . . ?
C18 N2 C4 C5 0.05(18) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C18 C19 C24 C25 -80.81(15) . . . . ?
C18 C19 C24 C26 154.32(12) . . . . ?
C18 C23 C27 C28 129.22(13) . . . . ?
C18 C23 C27 C29 -107.51(14) . . . . ?
C19 C18 C23 C22 -1.93(18) . . . . ?
C19 C18 C23 C27 175.79(11) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 C24 C25 98.42(15) . . . . ?
C20 C19 C24 C26 -26.45(18) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C18 0.50(19) . . . . ?
C21 C22 C23 C27 -177.27(12) . . . . ?
C22 C23 C27 C28 -53.10(16) . . . . ?
C22 C23 C27 C29 70.17(15) . . . . ?
C23 C18 C19 C20 2.24(18) . . . . ?
C23 C18 C19 C24 -178.51(12) . . . . ?
C24 C19 C20 C21 179.60(13) . . . . ?
C30 N3 C32 C33 -165.99(12) . . . . ?
C31 N3 C32 C33 74.94(15) . . . . ?
C34 N4 C33 C32 85.17(14) . . . . ?
C35 N4 C33 C32 -156.31(13) . . . . ?
C36 C37 C38 C39 0.42(19) . . . . ?
C36 C37 C38 C42 178.09(12) . . . . ?
C37 C36 C41 C40 -1.89(18) . . . . ?
C37 C36 B1 C44 -139.50(12) . . . . ?
C37 C36 B1 C52 100.07(13) . . . . ?
C37 C36 B1 C60 -19.37(16) . . . . ?
C37 C38 C39 C40 -0.25(19) . . . . ?
C38 C39 C40 C41 -0.96(19) . . . . ?
C38 C39 C40 C43 177.17(13) . . . . ?
C39 C40 C41 C36 2.1(2) . . . . ?
C41 C36 C37 C38 0.60(18) . . . . ?
C41 C36 B1 C44 46.76(15) . . . . ?
C41 C36 B1 C52 -73.67(14) . . . . ?
C41 C36 B1 C60 166.89(11) . . . . ?
C42 C38 C39 C40 -177.92(12) . . . . ?
C43 C40 C41 C36 -176.03(12) . . . . ?
C44 C45 C46 C47 0.9(2) . . . . ?
C44 C45 C46 C50 -179.74(13) . . . . ?
C45 C44 C49 C48 2.22(19) . . . . ?
C45 C44 B1 C36 45.54(15) . . . . ?
C45 C44 B1 C52 165.14(11) . . . . ?
C45 C44 B1 C60 -71.78(14) . . . . ?
C45 C46 C47 C48 1.6(2) . . . . ?
C46 C47 C48 C49 -2.0(2) . . . . ?
C46 C47 C48 C51 177.28(13) . . . . ?
C47 C48 C49 C44 0.1(2) . . . . ?
C49 C44 C45 C46 -2.71(19) . . . . ?
C49 C44 B1 C36 -136.05(12) . . . . ?
C49 C44 B1 C52 -16.44(16) . . . . ?
C49 C44 B1 C60 106.63(14) . . . . ?
C50 C46 C47 C48 -177.78(13) . . . . ?
C51 C48 C49 C44 -179.27(13) . . . . ?
C52 C53 C54 C55 0.0(2) . . . . ?
C52 C53 C54 C58 179.20(13) . . . . ?
C53 C52 C57 C56 2.54(19) . . . . ?
C53 C52 B1 C36 13.63(16) . . . . ?
C53 C52 B1 C44 -106.41(14) . . . . ?
C53 C52 B1 C60 130.36(12) . . . . ?
C53 C54 C55 C56 1.90(19) . . . . ?
C54 C55 C56 C57 -1.48(19) . . . . ?
C54 C55 C56 C59 178.00(12) . . . . ?
C55 C56 C57 C52 -0.84(19) . . . . ?
C57 C52 C53 C54 -2.09(19) . . . . ?
C57 C52 B1 C36 -169.59(11) . . . . ?
C57 C52 B1 C44 70.36(14) . . . . ?
C57 C52 B1 C60 -52.86(15) . . . . ?
C58 C54 C55 C56 -177.31(13) . . . . ?
C59 C56 C57 C52 179.67(12) . . . . ?
C60 C61 C62 C63 -0.2(2) . . . . ?
C60 C61 C62 C66 179.92(15) . . . . ?
C61 C60 C65 C64 -2.49(18) . . . . ?
C61 C60 B1 C36 91.53(14) . . . . ?
C61 C60 B1 C44 -149.33(12) . . . . ?
C61 C60 B1 C52 -26.61(16) . . . . ?
C61 C62 C63 C64 -1.4(2) . . . . ?
C62 C63 C64 C65 1.0(2) . . . . ?
C62 C63 C64 C67 -178.48(13) . . . . ?
C63 C64 C65 C60 1.05(19) . . . . ?
C65 C60 C61 C62 2.0(2) . . . . ?
C65 C60 B1 C36 -77.90(14) . . . . ?
C65 C60 B1 C44 41.25(16) . . . . ?
C65 C60 B1 C52 163.96(11) . . . . ?
C66 C62 C63 C64 178.48(15) . . . . ?
C67 C64 C65 C60 -179.46(12) . . . . ?
B1 C36 C37 C38 -173.42(11) . . . . ?
B1 C36 C41 C40 172.32(12) . . . . ?
B1 C44 C45 C46 175.84(12) . . . . ?
B1 C44 C49 C48 -176.29(12) . . . . ?
B1 C52 C53 C54 174.85(12) . . . . ?
B1 C52 C57 C56 -174.51(12) . . . . ?
B1 C60 C61 C62 -168.11(13) . . . . ?
B1 C60 C65 C64 167.58(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2095419'
loop_
_audit_author_name
_audit_author_address
'Louis Morris'
;Institute for Inorganic Chemistry, RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H26 Al N4, C32 H36 B'
_chemical_formula_sum            'C46 H62 Al B N4'
_chemical_formula_weight         708.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.068(3)
_cell_length_b                   12.667(3)
_cell_length_c                   22.560(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                90
_cell_volume                     4340.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37994
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      4.06
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60757
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.999
_diffrn_reflns_theta_min         4.059
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 3531 frames, detector distance = 55 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6020
_reflns_number_total             8449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C20(H20), C24(H24), C26(H26), C28(H28), C32(H32),
 C34(H34), C36(H36), C40(H40), C42(H42), C44(H44)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.17621(3) 0.45194(4) 0.56931(2) 0.03267(12) Uani 1 1 d . . . . .
H1 H 0.1365(12) 0.4415(14) 0.6204(9) 0.045(5) Uiso 1 1 d . . . . .
H2 H 0.1743(13) 0.5611(15) 0.5423(9) 0.051(5) Uiso 1 1 d . . . . .
N1 N 0.11589(8) 0.24491(10) 0.50273(6) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.07646(8) 0.37080(10) 0.43647(6) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.35850(8) 0.39654(11) 0.56999(6) 0.0338(3) Uani 1 1 d . . . . .
N4 N 0.34834(8) 0.36303(10) 0.66046(6) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.11851(9) 0.35073(12) 0.49809(7) 0.0291(3) Uani 1 1 d . . . . .
C2 C 0.15172(12) 0.18561(14) 0.56112(8) 0.0401(4) Uani 1 1 d . . . . .
H2A H 0.1052 0.1422 0.5679 0.060 Uiso 1 1 calc R U . . .
H2B H 0.1744 0.2349 0.5962 0.060 Uiso 1 1 calc R U . . .
H2C H 0.1996 0.1399 0.5584 0.060 Uiso 1 1 calc R U . . .
C3 C 0.07291(10) 0.19810(12) 0.44517(7) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.06362(11) 0.08196(13) 0.43688(8) 0.0391(4) Uani 1 1 d . . . . .
H4A H 0.0321 0.0538 0.4640 0.059 Uiso 1 1 calc R U . . .
H4B H 0.1221 0.0496 0.4481 0.059 Uiso 1 1 calc R U . . .
H4C H 0.0305 0.0658 0.3930 0.059 Uiso 1 1 calc R U . . .
C5 C 0.04729(9) 0.27851(12) 0.40324(7) 0.0311(3) Uani 1 1 d . . . . .
C6 C -0.00385(11) 0.27876(14) 0.33500(8) 0.0406(4) Uani 1 1 d . . . . .
H6A H -0.0572 0.3213 0.3277 0.061 Uiso 1 1 calc R U . . .
H6B H -0.0202 0.2062 0.3209 0.061 Uiso 1 1 calc R U . . .
H6C H 0.0322 0.3090 0.3116 0.061 Uiso 1 1 calc R U . . .
C7 C 0.06476(11) 0.47503(13) 0.40745(8) 0.0380(4) Uani 1 1 d . . . . .
H7A H 0.0924 0.5283 0.4393 0.057 Uiso 1 1 calc R U . . .
H7B H 0.0018 0.4903 0.3890 0.057 Uiso 1 1 calc R U . . .
H7C H 0.0923 0.4765 0.3745 0.057 Uiso 1 1 calc R U . . .
C8 C 0.30127(9) 0.39820(12) 0.60258(7) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.33726(11) 0.42773(16) 0.50438(8) 0.0443(4) Uani 1 1 d . . . . .
H9A H 0.3427 0.3664 0.4794 0.066 Uiso 1 1 calc R U . . .
H9B H 0.3780 0.4831 0.5009 0.066 Uiso 1 1 calc R U . . .
H9C H 0.2768 0.4546 0.4888 0.066 Uiso 1 1 calc R U . . .
C10 C 0.44084(10) 0.36171(13) 0.60739(8) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.51703(11) 0.35366(17) 0.58358(10) 0.0504(5) Uani 1 1 d . . . . .
H11A H 0.5342 0.4245 0.5745 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5002 0.3111 0.5452 0.076 Uiso 1 1 calc R U . . .
H11C H 0.5667 0.3201 0.6154 0.076 Uiso 1 1 calc R U . . .
C12 C 0.43428(9) 0.34092(13) 0.66440(8) 0.0348(4) Uani 1 1 d . . . . .
C13 C 0.50099(11) 0.30288(15) 0.72346(9) 0.0475(4) Uani 1 1 d . . . . .
H13A H 0.5560 0.2865 0.7155 0.071 Uiso 1 1 calc R U . . .
H13B H 0.4790 0.2392 0.7381 0.071 Uiso 1 1 calc R U . . .
H13C H 0.5118 0.3580 0.7556 0.071 Uiso 1 1 calc R U . . .
C14 C 0.31350(11) 0.34252(14) 0.71183(8) 0.0381(4) Uani 1 1 d . . . . .
H14A H 0.2541 0.3721 0.7013 0.057 Uiso 1 1 calc R U . . .
H14B H 0.3519 0.3756 0.7503 0.057 Uiso 1 1 calc R U . . .
H14C H 0.3113 0.2662 0.7182 0.057 Uiso 1 1 calc R U . . .
C15 C 0.74393(9) 0.50179(12) 0.81372(7) 0.0291(3) Uani 1 1 d . . . . .
C16 C 0.80218(10) 0.44037(12) 0.86145(7) 0.0318(3) Uani 1 1 d . . . . .
H16 H 0.8548 0.4162 0.8554 0.038 Uiso 1 1 calc R U . . .
C17 C 0.78743(10) 0.41310(13) 0.91660(8) 0.0362(4) Uani 1 1 d . . . . .
C18 C 0.71199(11) 0.45186(14) 0.92698(8) 0.0398(4) Uani 1 1 d . . . . .
H18 H 0.7008 0.4345 0.9647 0.048 Uiso 1 1 calc R U . . .
C19 C 0.65321(11) 0.51544(13) 0.88271(8) 0.0379(4) Uani 1 1 d . . . . .
C20 C 0.67023(9) 0.53936(12) 0.82721(7) 0.0316(3) Uani 1 1 d . . . . .
H20 H 0.6298 0.5833 0.7972 0.038 Uiso 1 1 calc R U . . .
C21 C 0.85076(11) 0.34091(15) 0.96379(9) 0.0468(4) Uani 1 1 d . . . . .
H21A H 0.8258 0.2697 0.9602 0.070 Uiso 1 1 calc R U . . .
H21B H 0.8606 0.3679 1.0062 0.070 Uiso 1 1 calc R U . . .
H21C H 0.9069 0.3385 0.9555 0.070 Uiso 1 1 calc R U . . .
C22 C 0.57136(13) 0.55742(17) 0.89410(10) 0.0531(5) Uani 1 1 d . . . . .
H22A H 0.5834 0.6278 0.9130 0.080 Uiso 1 1 calc R U . . .
H22B H 0.5546 0.5097 0.9225 0.080 Uiso 1 1 calc R U . . .
H22C H 0.5232 0.5619 0.8541 0.080 Uiso 1 1 calc R U . . .
C23 C 0.86960(9) 0.54505(12) 0.76574(7) 0.0266(3) Uani 1 1 d . . . . .
C24 C 0.90018(9) 0.63696(12) 0.80100(7) 0.0275(3) Uani 1 1 d . . . . .
H24 H 0.8581 0.6827 0.8089 0.033 Uiso 1 1 calc R U . . .
C25 C 0.98877(9) 0.66478(12) 0.82502(7) 0.0282(3) Uani 1 1 d . . . . .
C26 C 1.05030(9) 0.59955(12) 0.81161(7) 0.0307(3) Uani 1 1 d . . . . .
H26 H 1.1110 0.6174 0.8273 0.037 Uiso 1 1 calc R U . . .
C27 C 1.02425(9) 0.50916(12) 0.77571(7) 0.0299(3) Uani 1 1 d . . . . .
C28 C 0.93452(9) 0.48287(12) 0.75389(7) 0.0281(3) Uani 1 1 d . . . . .
H28 H 0.9170 0.4201 0.7300 0.034 Uiso 1 1 calc R U . . .
C29 C 1.01885(10) 0.76072(13) 0.86590(8) 0.0348(3) Uani 1 1 d . . . . .
H29A H 0.9687 0.8080 0.8608 0.052 Uiso 1 1 calc R U . . .
H29B H 1.0643 0.7977 0.8537 0.052 Uiso 1 1 calc R U . . .
H29C H 1.0431 0.7388 0.9099 0.052 Uiso 1 1 calc R U . . .
C30 C 1.09176(10) 0.44081(14) 0.76056(8) 0.0385(4) Uani 1 1 d . . . . .
H30A H 1.0750 0.3664 0.7605 0.058 Uiso 1 1 calc R U . . .
H30B H 1.1496 0.4518 0.7922 0.058 Uiso 1 1 calc R U . . .
H30C H 1.0945 0.4599 0.7191 0.058 Uiso 1 1 calc R U . . .
C31 C 0.74696(9) 0.39679(12) 0.71139(8) 0.0314(3) Uani 1 1 d . . . . .
C32 C 0.74633(9) 0.38697(13) 0.64945(8) 0.0336(3) Uani 1 1 d . . . . .
H32 H 0.7565 0.4484 0.6287 0.040 Uiso 1 1 calc R U . . .
C33 C 0.73150(10) 0.29168(14) 0.61659(9) 0.0398(4) Uani 1 1 d . . . . .
C34 C 0.71714(10) 0.20126(14) 0.64698(10) 0.0444(4) Uani 1 1 d . . . . .
H34 H 0.7071 0.1357 0.6253 0.053 Uiso 1 1 calc R U . . .
C35 C 0.71731(10) 0.20553(13) 0.70824(9) 0.0427(4) Uani 1 1 d . . . . .
C36 C 0.73183(10) 0.30263(13) 0.73928(8) 0.0363(4) Uani 1 1 d . . . . .
H36 H 0.7315 0.3052 0.7813 0.044 Uiso 1 1 calc R U . . .
C37 C 0.72719(13) 0.28638(17) 0.54914(10) 0.0552(5) Uani 1 1 d . . . . .
H37A H 0.6664 0.2979 0.5220 0.083 Uiso 1 1 calc R U . . .
H37B H 0.7472 0.2168 0.5404 0.083 Uiso 1 1 calc R U . . .
H37C H 0.7652 0.3411 0.5410 0.083 Uiso 1 1 calc R U . . .
C38 C 0.70089(13) 0.10748(15) 0.74133(11) 0.0582(5) Uani 1 1 d . . . . .
H38A H 0.7534 0.0916 0.7771 0.087 Uiso 1 1 calc R U . . .
H38B H 0.6879 0.0478 0.7121 0.087 Uiso 1 1 calc R U . . .
H38C H 0.6507 0.1197 0.7561 0.087 Uiso 1 1 calc R U . . .
C39 C 0.70106(9) 0.59851(12) 0.69820(7) 0.0284(3) Uani 1 1 d . . . . .
C40 C 0.60877(9) 0.58951(13) 0.67954(7) 0.0323(3) Uani 1 1 d . . . . .
H40 H 0.5845 0.5318 0.6952 0.039 Uiso 1 1 calc R U . . .
C41 C 0.55116(10) 0.66033(13) 0.63942(8) 0.0360(4) Uani 1 1 d . . . . .
C42 C 0.58625(11) 0.74203(14) 0.61371(8) 0.0386(4) Uani 1 1 d . . . . .
H42 H 0.5478 0.7910 0.5861 0.046 Uiso 1 1 calc R U . . .
C43 C 0.67676(11) 0.75290(13) 0.62791(8) 0.0361(4) Uani 1 1 d . . . . .
C44 C 0.73223(10) 0.68190(12) 0.67009(7) 0.0311(3) Uani 1 1 d . . . . .
H44 H 0.7940 0.6905 0.6803 0.037 Uiso 1 1 calc R U . . .
C45 C 0.45234(10) 0.64927(16) 0.62391(9) 0.0470(4) Uani 1 1 d . . . . .
H45A H 0.4276 0.7166 0.6316 0.070 Uiso 1 1 calc R U . . .
H45B H 0.4398 0.5944 0.6504 0.070 Uiso 1 1 calc R U . . .
H45C H 0.4258 0.6296 0.5797 0.070 Uiso 1 1 calc R U . . .
C46 C 0.71393(13) 0.83878(16) 0.59704(9) 0.0500(5) Uani 1 1 d . . . . .
H46A H 0.7048 0.9077 0.6137 0.075 Uiso 1 1 calc R U . . .
H46B H 0.6839 0.8373 0.5516 0.075 Uiso 1 1 calc R U . . .
H46C H 0.7771 0.8269 0.6059 0.075 Uiso 1 1 calc R U . . .
B1 B 0.76478(10) 0.51243(14) 0.74678(8) 0.0281(4) 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
Al1 H1 1.495(18) . ?
Al1 H2 1.508(19) . ?
Al1 C1 2.0281(17) . ?
Al1 C8 2.0203(16) . ?
N1 C1 1.346(2) . ?
N1 C2 1.462(2) . ?
N1 C3 1.389(2) . ?
N2 C1 1.357(2) . ?
N2 C5 1.385(2) . ?
N2 C7 1.458(2) . ?
N3 C8 1.3517(19) . ?
N3 C9 1.461(2) . ?
N3 C10 1.389(2) . ?
N4 C8 1.353(2) . ?
N4 C12 1.3832(19) . ?
N4 C14 1.465(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.484(2) . ?
C3 C5 1.359(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.490(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.492(2) . ?
C10 C12 1.350(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.492(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(2) . ?
C15 C20 1.399(2) . ?
C15 B1 1.656(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C17 C18 1.397(2) . ?
C17 C21 1.516(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 C20 1.399(2) . ?
C19 C22 1.516(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.405(2) . ?
C23 C28 1.401(2) . ?
C23 B1 1.649(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 C26 1.395(2) . ?
C25 C29 1.507(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(2) . ?
C27 C28 1.403(2) . ?
C27 C30 1.512(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.400(2) . ?
C31 C36 1.406(2) . ?
C31 B1 1.648(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(2) . ?
C33 C34 1.392(3) . ?
C33 C37 1.502(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 C36 1.397(2) . ?
C35 C38 1.516(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.408(2) . ?
C39 C44 1.406(2) . ?
C39 B1 1.645(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(2) . ?
C41 C42 1.392(2) . ?
C41 C45 1.517(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(2) . ?
C43 C44 1.398(2) . ?
C43 C46 1.515(2) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
H1 Al1 H2 115.8(10) . . ?
C1 Al1 H1 110.8(7) . . ?
C1 Al1 H2 108.4(7) . . ?
C8 Al1 H1 107.9(7) . . ?
C8 Al1 H2 110.2(7) . . ?
C8 Al1 C1 102.92(7) . . ?
C1 N1 C2 124.66(13) . . ?
C1 N1 C3 111.77(13) . . ?
C3 N1 C2 123.55(14) . . ?
C1 N2 C5 111.34(13) . . ?
C1 N2 C7 125.29(13) . . ?
C5 N2 C7 123.35(13) . . ?
C8 N3 C9 124.83(13) . . ?
C8 N3 C10 110.90(14) . . ?
C10 N3 C9 124.27(13) . . ?
C8 N4 C12 111.15(13) . . ?
C8 N4 C14 125.75(13) . . ?
C12 N4 C14 122.96(14) . . ?
N1 C1 Al1 125.85(11) . . ?
N1 C1 N2 104.39(13) . . ?
N2 C1 Al1 129.75(12) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 122.67(14) . . ?
C5 C3 N1 106.03(14) . . ?
C5 C3 C4 131.28(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 122.18(14) . . ?
C3 C5 N2 106.47(14) . . ?
C3 C5 C6 131.33(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 Al1 125.02(12) . . ?
N3 C8 N4 104.74(13) . . ?
N4 C8 Al1 130.13(11) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 122.26(16) . . ?
C12 C10 N3 106.61(14) . . ?
C12 C10 C11 131.12(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 122.30(15) . . ?
C10 C12 N4 106.59(14) . . ?
C10 C12 C13 131.10(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 B1 117.43(13) . . ?
C20 C15 C16 114.86(14) . . ?
C20 C15 B1 127.46(14) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.00(14) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 118.38(15) . . ?
C16 C17 C21 120.61(15) . . ?
C18 C17 C21 120.99(15) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.53(15) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.97(15) . . ?
C18 C19 C22 120.42(16) . . ?
C20 C19 C22 120.60(15) . . ?
C15 C20 C19 123.19(15) . . ?
C15 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 B1 119.56(13) . . ?
C28 C23 C24 115.42(13) . . ?
C28 C23 B1 124.80(13) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.65(14) . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C26 118.18(14) . . ?
C24 C25 C29 121.69(14) . . ?
C26 C25 C29 120.12(13) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.04(13) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 118.75(14) . . ?
C26 C27 C30 120.20(13) . . ?
C28 C27 C30 121.05(14) . . ?
C23 C28 C27 122.93(14) . . ?
C23 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 115.17(15) . . ?
C32 C31 B1 120.41(14) . . ?
C36 C31 B1 124.42(14) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 C31 123.47(16) . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C37 121.34(17) . . ?
C34 C33 C32 118.49(17) . . ?
C34 C33 C37 120.12(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.91(16) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 118.76(17) . . ?
C34 C35 C38 121.09(17) . . ?
C36 C35 C38 120.14(18) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 C31 123.20(17) . . ?
C35 C36 H36 118.4 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B1 120.77(14) . . ?
C44 C39 C40 114.92(14) . . ?
C44 C39 B1 124.25(13) . . ?
C39 C40 H40 118.1 . . ?
C41 C40 C39 123.71(15) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 118.46(15) . . ?
C40 C41 C45 120.99(16) . . ?
C42 C41 C45 120.54(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.86(15) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 118.68(15) . . ?
C42 C43 C46 120.30(15) . . ?
C44 C43 C46 121.01(15) . . ?
C39 C44 H44 118.4 . . ?
C43 C44 C39 123.27(14) . . ?
C43 C44 H44 118.4 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 B1 C15 106.08(12) . . ?
C31 B1 C15 108.34(12) . . ?
C31 B1 C23 110.47(12) . . ?
C39 B1 C15 113.24(12) . . ?
C39 B1 C23 111.58(12) . . ?
C39 B1 C31 107.11(12) . . ?

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
N1 C3 C5 N2 0.76(15) . . . . ?
N1 C3 C5 C6 -177.60(15) . . . . ?
N3 C10 C12 N4 0.23(18) . . . . ?
N3 C10 C12 C13 -179.09(17) . . . . ?
C1 N1 C3 C4 177.85(14) . . . . ?
C1 N1 C3 C5 -0.47(16) . . . . ?
C1 N2 C5 C3 -0.83(16) . . . . ?
C1 N2 C5 C6 177.71(14) . . . . ?
C2 N1 C1 Al1 2.5(2) . . . . ?
C2 N1 C1 N2 -178.66(13) . . . . ?
C2 N1 C3 C4 -3.5(2) . . . . ?
C2 N1 C3 C5 178.18(14) . . . . ?
C3 N1 C1 Al1 -178.84(10) . . . . ?
C3 N1 C1 N2 -0.03(15) . . . . ?
C4 C3 C5 N2 -177.36(15) . . . . ?
C4 C3 C5 C6 4.3(3) . . . . ?
C5 N2 C1 Al1 179.27(10) . . . . ?
C5 N2 C1 N1 0.53(15) . . . . ?
C7 N2 C1 Al1 0.9(2) . . . . ?
C7 N2 C1 N1 -177.84(13) . . . . ?
C7 N2 C5 C3 177.58(13) . . . . ?
C7 N2 C5 C6 -3.9(2) . . . . ?
C8 N3 C10 C11 -179.09(16) . . . . ?
C8 N3 C10 C12 0.25(19) . . . . ?
C8 N4 C12 C10 -0.65(18) . . . . ?
C8 N4 C12 C13 178.75(15) . . . . ?
C9 N3 C8 Al1 -3.7(2) . . . . ?
C9 N3 C8 N4 179.74(15) . . . . ?
C9 N3 C10 C11 0.5(3) . . . . ?
C9 N3 C10 C12 179.89(15) . . . . ?
C10 N3 C8 Al1 175.91(11) . . . . ?
C10 N3 C8 N4 -0.63(17) . . . . ?
C11 C10 C12 N4 179.49(18) . . . . ?
C11 C10 C12 C13 0.2(3) . . . . ?
C12 N4 C8 Al1 -175.51(12) . . . . ?
C12 N4 C8 N3 0.79(17) . . . . ?
C14 N4 C8 Al1 8.8(2) . . . . ?
C14 N4 C8 N3 -174.88(14) . . . . ?
C14 N4 C12 C10 175.15(14) . . . . ?
C14 N4 C12 C13 -5.4(2) . . . . ?
C15 C16 C17 C18 -2.6(3) . . . . ?
C15 C16 C17 C21 176.11(16) . . . . ?
C16 C15 C20 C19 -2.1(2) . . . . ?
C16 C15 B1 C23 -49.36(17) . . . . ?
C16 C15 B1 C31 69.26(16) . . . . ?
C16 C15 B1 C39 -172.07(13) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C22 180.00(18) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 C15 C16 C17 3.3(2) . . . . ?
C20 C15 B1 C23 136.71(15) . . . . ?
C20 C15 B1 C31 -104.67(17) . . . . ?
C20 C15 B1 C39 14.0(2) . . . . ?
C21 C17 C18 C19 -178.19(17) . . . . ?
C22 C19 C20 C15 -179.10(16) . . . . ?
C23 C24 C25 C26 2.2(2) . . . . ?
C23 C24 C25 C29 -176.18(14) . . . . ?
C24 C23 C28 C27 0.4(2) . . . . ?
C24 C23 B1 C15 -57.58(17) . . . . ?
C24 C23 B1 C31 -174.79(13) . . . . ?
C24 C23 B1 C39 66.18(17) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C25 C26 C27 C30 178.69(14) . . . . ?
C26 C27 C28 C23 1.3(2) . . . . ?
C28 C23 C24 C25 -2.1(2) . . . . ?
C28 C23 B1 C15 116.75(15) . . . . ?
C28 C23 B1 C31 -0.5(2) . . . . ?
C28 C23 B1 C39 -119.50(15) . . . . ?
C29 C25 C26 C27 178.00(14) . . . . ?
C30 C27 C28 C23 -178.67(14) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C31 C32 C33 C37 177.01(15) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
C32 C31 B1 C15 170.11(12) . . . . ?
C32 C31 B1 C23 -74.09(17) . . . . ?
C32 C31 B1 C39 47.63(17) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C33 C34 C35 C38 179.44(15) . . . . ?
C34 C35 C36 C31 -0.4(2) . . . . ?
C36 C31 C32 C33 0.3(2) . . . . ?
C36 C31 B1 C15 -10.07(18) . . . . ?
C36 C31 B1 C23 105.73(16) . . . . ?
C36 C31 B1 C39 -132.55(14) . . . . ?
C37 C33 C34 C35 -177.34(15) . . . . ?
C38 C35 C36 C31 -179.61(15) . . . . ?
C39 C40 C41 C42 3.2(2) . . . . ?
C39 C40 C41 C45 -176.73(15) . . . . ?
C40 C39 C44 C43 1.5(2) . . . . ?
C40 C39 B1 C15 -55.92(19) . . . . ?
C40 C39 B1 C23 -175.53(13) . . . . ?
C40 C39 B1 C31 63.45(17) . . . . ?
C40 C41 C42 C43 -0.2(2) . . . . ?
C41 C42 C43 C44 -1.9(2) . . . . ?
C41 C42 C43 C46 176.86(16) . . . . ?
C42 C43 C44 C39 1.2(2) . . . . ?
C44 C39 C40 C41 -3.8(2) . . . . ?
C44 C39 B1 C15 127.13(15) . . . . ?
C44 C39 B1 C23 7.5(2) . . . . ?
C44 C39 B1 C31 -113.50(15) . . . . ?
C45 C41 C42 C43 179.73(16) . . . . ?
C46 C43 C44 C39 -177.56(16) . . . . ?
B1 C15 C16 C17 -171.41(15) . . . . ?
B1 C15 C20 C19 171.95(15) . . . . ?
B1 C23 C24 C25 172.72(14) . . . . ?
B1 C23 C28 C27 -174.17(14) . . . . ?
B1 C31 C32 C33 -179.86(13) . . . . ?
B1 C31 C36 C35 -179.69(14) . . . . ?
B1 C39 C40 C41 178.99(14) . . . . ?
B1 C39 C44 C43 178.66(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
