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

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

data_mo_AlH2Idipp_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2249120'
loop_
_audit_author_name
_audit_author_address
'Kajal Balayan'
;CSIR National Chemical Laboratory
India
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C117 H165 Al2 N8'
_chemical_formula_sum            'C117 H165 Al2 N8'
_chemical_formula_weight         1737.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.973(3)
_cell_length_b                   12.393(3)
_cell_length_c                   20.373(4)
_cell_angle_alpha                99.341(7)
_cell_angle_beta                 93.667(7)
_cell_angle_gamma                113.676(7)
_cell_volume                     2703.7(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             949
_exptl_transmission_factor_min   0.7162
_exptl_transmission_factor_max   0.7432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144125
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13033
_reflns_number_gt                10323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+2.1759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13033
_refine_ls_number_parameters     597
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74159(4) 0.72090(4) 0.76405(2) 0.01558(10) Uani 1 1 d . . . . .
H1 H 0.8168(18) 0.8277(18) 0.8172(10) 0.028(5) Uiso 1 1 d . . . . .
N1 N 0.97181(12) 0.67356(11) 0.79458(6) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.82182(12) 0.50264(11) 0.75424(6) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.71155(11) 0.75322(11) 0.68122(6) 0.0161(2) Uani 1 1 d . . . . .
N4 N 0.46680(11) 0.63036(11) 0.76897(6) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.84919(13) 0.62257(13) 0.76973(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 1.01881(15) 0.58828(14) 0.79459(8) 0.0212(3) Uani 1 1 d . . . . .
H2 H 1.1013 0.6026 0.8096 0.025 Uiso 1 1 calc R U . . .
C3 C 0.92440(15) 0.48097(14) 0.76911(8) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.9275 0.4046 0.7625 0.025 Uiso 1 1 calc R U . . .
C4 C 1.04462(14) 0.79838(14) 0.82758(8) 0.0216(3) Uani 1 1 d . . . . .
C5 C 1.10730(15) 0.88037(15) 0.78910(9) 0.0246(3) Uani 1 1 d . . . . .
C6 C 1.17847(17) 0.99875(16) 0.82370(11) 0.0339(4) Uani 1 1 d . . . . .
H6 H 1.2227 1.0580 0.7995 0.041 Uiso 1 1 calc R U . . .
C7 C 1.18541(19) 1.03083(17) 0.89264(11) 0.0395(5) Uani 1 1 d . . . . .
H7 H 1.2345 1.1117 0.9151 0.047 Uiso 1 1 calc R U . . .
C8 C 1.12258(18) 0.94764(17) 0.92896(10) 0.0358(4) Uani 1 1 d . . . . .
H8 H 1.1285 0.9716 0.9762 0.043 Uiso 1 1 calc R U . . .
C9 C 1.04976(16) 0.82783(16) 0.89741(9) 0.0270(4) Uani 1 1 d . . . . .
C10 C 1.10037(15) 0.84311(15) 0.71363(9) 0.0253(3) Uani 1 1 d . . . . .
H10 H 1.0164 0.7779 0.6960 0.030 Uiso 1 1 calc R U . . .
C11 C 1.19504(19) 0.79153(19) 0.69725(11) 0.0370(4) Uani 1 1 d . . . . .
H11A H 1.1855 0.7634 0.6485 0.056 Uiso 1 1 calc R U . . .
H11B H 1.1815 0.7240 0.7197 0.056 Uiso 1 1 calc R U . . .
H11C H 1.2785 0.8544 0.7131 0.056 Uiso 1 1 calc R U . . .
C12 C 1.11874(17) 0.94612(17) 0.67739(10) 0.0325(4) Uani 1 1 d . . . . .
H12A H 1.1053 0.9157 0.6287 0.049 Uiso 1 1 calc R U . . .
H12B H 1.2029 1.0086 0.6911 0.049 Uiso 1 1 calc R U . . .
H12C H 1.0599 0.9802 0.6891 0.049 Uiso 1 1 calc R U . . .
C13 C 0.97953(17) 0.73720(17) 0.93820(9) 0.0300(4) Uani 1 1 d . . . . .
H13 H 0.9377 0.6571 0.9067 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8799(2) 0.7664(3) 0.96866(15) 0.0588(7) Uani 1 1 d . . . . .
H14A H 0.8245 0.7715 0.9329 0.088 Uiso 1 1 calc R U . . .
H14B H 0.9181 0.8436 1.0008 0.088 Uiso 1 1 calc R U . . .
H14C H 0.8328 0.7028 0.9919 0.088 Uiso 1 1 calc R U . . .
C15 C 1.0647(2) 0.7250(3) 0.99256(13) 0.0554(7) Uani 1 1 d . . . . .
H15A H 1.1262 0.7028 0.9719 0.083 Uiso 1 1 calc R U . . .
H15B H 1.0162 0.6625 1.0160 0.083 Uiso 1 1 calc R U . . .
H15C H 1.1064 0.8019 1.0247 0.083 Uiso 1 1 calc R U . . .
C16 C 0.70139(14) 0.40297(13) 0.73207(8) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.63278(15) 0.35488(14) 0.78191(8) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.52403(16) 0.25170(15) 0.76001(9) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.4752 0.2159 0.7921 0.032 Uiso 1 1 calc R U . . .
C19 C 0.48550(16) 0.20015(15) 0.69243(10) 0.0302(4) Uani 1 1 d . . . . .
H19 H 0.4114 0.1290 0.6789 0.036 Uiso 1 1 calc R U . . .
C20 C 0.55355(16) 0.25094(15) 0.64461(9) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.5249 0.2154 0.5983 0.032 Uiso 1 1 calc R U . . .
C21 C 0.66434(14) 0.35432(13) 0.66340(8) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.67452(17) 0.41025(16) 0.85648(8) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.7290 0.4976 0.8607 0.031 Uiso 1 1 calc R U . . .
C23 C 0.56726(19) 0.40176(18) 0.89579(10) 0.0341(4) Uani 1 1 d . . . . .
H23A H 0.5146 0.4319 0.8730 0.051 Uiso 1 1 calc R U . . .
H23B H 0.5998 0.4503 0.9414 0.051 Uiso 1 1 calc R U . . .
H23C H 0.5188 0.3176 0.8981 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7507(2) 0.3530(2) 0.88862(10) 0.0371(4) Uani 1 1 d . . . . .
H24A H 0.6984 0.2681 0.8873 0.056 Uiso 1 1 calc R U . . .
H24B H 0.7828 0.3953 0.9354 0.056 Uiso 1 1 calc R U . . .
H24C H 0.8196 0.3591 0.8637 0.056 Uiso 1 1 calc R U . . .
C25 C 0.74108(15) 0.40582(15) 0.61023(8) 0.0235(3) Uani 1 1 d . . . . .
H25 H 0.7930 0.4934 0.6285 0.028 Uiso 1 1 calc R U . . .
C26 C 0.66093(18) 0.39346(16) 0.54514(9) 0.0302(4) Uani 1 1 d . . . . .
H26A H 0.7138 0.4337 0.5137 0.045 Uiso 1 1 calc R U . . .
H26B H 0.6041 0.4308 0.5554 0.045 Uiso 1 1 calc R U . . .
H26C H 0.6137 0.3080 0.5247 0.045 Uiso 1 1 calc R U . . .
C27 C 0.82707(18) 0.34375(19) 0.59470(10) 0.0351(4) Uani 1 1 d . . . . .
H27A H 0.7779 0.2572 0.5782 0.053 Uiso 1 1 calc R U . . .
H27B H 0.8823 0.3568 0.6357 0.053 Uiso 1 1 calc R U . . .
H27C H 0.8759 0.3775 0.5603 0.053 Uiso 1 1 calc R U . . .
C28 C 0.58055(14) 0.61644(15) 0.78919(8) 0.0206(3) Uani 1 1 d . . . . .
H28A H 0.5651 0.5319 0.7709 0.025 Uiso 1 1 calc R U . . .
H28B H 0.5915 0.6274 0.8388 0.025 Uiso 1 1 calc R U . . .
C29 C 0.47804(14) 0.73401(14) 0.74061(8) 0.0187(3) Uani 1 1 d . . . . .
H29A H 0.5525 0.8048 0.7646 0.022 Uiso 1 1 calc R U . . .
H29B H 0.4057 0.7517 0.7481 0.022 Uiso 1 1 calc R U . . .
C30 C 0.48677(15) 0.71527(15) 0.66544(8) 0.0223(3) Uani 1 1 d . . . . .
H30A H 0.5026 0.7918 0.6508 0.027 Uiso 1 1 calc R U . . .
H30B H 0.4061 0.6546 0.6410 0.027 Uiso 1 1 calc R U . . .
C31 C 0.58682(14) 0.67419(14) 0.64503(8) 0.0199(3) Uani 1 1 d . . . . .
H31A H 0.5643 0.5919 0.6532 0.024 Uiso 1 1 calc R U . . .
H31B H 0.5887 0.6701 0.5962 0.024 Uiso 1 1 calc R U . . .
C32 C 0.78025(13) 0.85221(13) 0.65182(8) 0.0175(3) Uani 1 1 d . . . . .
C33 C 0.81170(14) 0.97315(14) 0.68451(8) 0.0200(3) Uani 1 1 d . . . . .
C34 C 0.87977(16) 1.06733(15) 0.65418(9) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.9011 1.1478 0.6767 0.031 Uiso 1 1 calc R U . . .
C35 C 0.91701(17) 1.04708(16) 0.59248(10) 0.0311(4) Uani 1 1 d . . . . .
H35 H 0.9633 1.1126 0.5727 0.037 Uiso 1 1 calc R U . . .
C36 C 0.88570(16) 0.92963(16) 0.55994(9) 0.0276(4) Uani 1 1 d . . . . .
H36 H 0.9100 0.9152 0.5171 0.033 Uiso 1 1 calc R U . . .
C37 C 0.81952(15) 0.83206(14) 0.58832(8) 0.0209(3) Uani 1 1 d . . . . .
C38 C 0.77098(15) 1.00744(14) 0.75081(8) 0.0217(3) Uani 1 1 d . . . . .
H38 H 0.7283 0.9318 0.7677 0.026 Uiso 1 1 calc R U . . .
C39 C 0.88006(18) 1.09299(16) 0.80455(10) 0.0326(4) Uani 1 1 d . . . . .
H39A H 0.9384 1.0568 0.8101 0.049 Uiso 1 1 calc R U . . .
H39B H 0.8500 1.1070 0.8473 0.049 Uiso 1 1 calc R U . . .
H39C H 0.9214 1.1698 0.7905 0.049 Uiso 1 1 calc R U . . .
C40 C 0.67794(17) 1.06188(16) 0.74123(10) 0.0296(4) Uani 1 1 d . . . . .
H40A H 0.7179 1.1379 0.7262 0.044 Uiso 1 1 calc R U . . .
H40B H 0.6482 1.0769 0.7840 0.044 Uiso 1 1 calc R U . . .
H40C H 0.6083 1.0056 0.7074 0.044 Uiso 1 1 calc R U . . .
C41 C 0.79166(15) 0.70655(15) 0.54897(8) 0.0223(3) Uani 1 1 d . . . . .
H41 H 0.7476 0.6474 0.5768 0.027 Uiso 1 1 calc R U . . .
C42 C 0.70631(18) 0.67710(18) 0.48275(9) 0.0307(4) Uani 1 1 d . . . . .
H42A H 0.7494 0.7309 0.4534 0.046 Uiso 1 1 calc R U . . .
H42B H 0.6320 0.6883 0.4922 0.046 Uiso 1 1 calc R U . . .
H42C H 0.6831 0.5934 0.4604 0.046 Uiso 1 1 calc R U . . .
C43 C 0.90966(17) 0.69121(16) 0.53473(9) 0.0283(4) Uani 1 1 d . . . . .
H43A H 0.8876 0.6100 0.5087 0.042 Uiso 1 1 calc R U . . .
H43B H 0.9601 0.7031 0.5774 0.042 Uiso 1 1 calc R U . . .
H43C H 0.9564 0.7507 0.5091 0.042 Uiso 1 1 calc R U . . .
C44 C 0.37741(14) 0.59334(14) 0.81346(8) 0.0177(3) Uani 1 1 d . . . . .
C45 C 0.28125(14) 0.47667(14) 0.79449(8) 0.0213(3) Uani 1 1 d . . . . .
C46 C 0.19871(16) 0.43432(16) 0.83948(10) 0.0288(4) Uani 1 1 d . . . . .
H46 H 0.1348 0.3552 0.8275 0.035 Uiso 1 1 calc R U . . .
C47 C 0.20847(17) 0.50557(19) 0.90102(10) 0.0340(4) Uani 1 1 d . . . . .
H47 H 0.1514 0.4756 0.9311 0.041 Uiso 1 1 calc R U . . .
C48 C 0.30126(17) 0.62049(18) 0.91886(9) 0.0304(4) Uani 1 1 d . . . . .
H48 H 0.3066 0.6694 0.9610 0.037 Uiso 1 1 calc R U . . .
C49 C 0.38732(15) 0.66635(15) 0.87625(8) 0.0222(3) Uani 1 1 d . . . . .
C50 C 0.26517(15) 0.40069(15) 0.72506(9) 0.0259(4) Uani 1 1 d . . . . .
H50 H 0.3466 0.4301 0.7082 0.031 Uiso 1 1 calc R U . . .
C51 C 0.22333(19) 0.26702(16) 0.72443(12) 0.0408(5) Uani 1 1 d . . . . .
H51A H 0.2262 0.2252 0.6799 0.061 Uiso 1 1 calc R U . . .
H51B H 0.1388 0.2335 0.7348 0.061 Uiso 1 1 calc R U . . .
H51C H 0.2780 0.2564 0.7582 0.061 Uiso 1 1 calc R U . . .
C52 C 0.17395(19) 0.41955(19) 0.67744(10) 0.0362(4) Uani 1 1 d . . . . .
H52A H 0.2044 0.5051 0.6759 0.054 Uiso 1 1 calc R U . . .
H52B H 0.0937 0.3930 0.6936 0.054 Uiso 1 1 calc R U . . .
H52C H 0.1651 0.3726 0.6323 0.054 Uiso 1 1 calc R U . . .
C53 C 0.48891(17) 0.79273(16) 0.89918(8) 0.0273(4) Uani 1 1 d . . . . .
H53 H 0.5493 0.8047 0.8663 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4373(2) 0.88765(19) 0.89854(11) 0.0421(5) Uani 1 1 d . . . . .
H54A H 0.3971 0.8778 0.8531 0.063 Uiso 1 1 calc R U . . .
H54B H 0.5047 0.9683 0.9120 0.063 Uiso 1 1 calc R U . . .
H54C H 0.3770 0.8775 0.9300 0.063 Uiso 1 1 calc R U . . .
C55 C 0.55876(19) 0.8114(2) 0.96868(10) 0.0403(5) Uani 1 1 d . . . . .
H55A H 0.5907 0.7499 0.9685 0.060 Uiso 1 1 calc R U . . .
H55B H 0.5028 0.8048 1.0024 0.060 Uiso 1 1 calc R U . . .
H55C H 0.6275 0.8914 0.9796 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3854(3) -0.0197(2) 0.51876(13) 0.0558(6) Uani 1 1 d D U . . .
C57 C 0.4647(3) -0.0552(2) 0.55298(13) 0.0596(6) Uani 1 1 d D U . . .
H57 H 0.4399 -0.0936 0.5896 0.072 Uiso 1 1 calc R U . . .
C58 C 0.5756(3) -0.0360(2) 0.53504(13) 0.0585(6) Uani 1 1 d D U . . .
H58 H 0.6285 -0.0607 0.5592 0.070 Uiso 1 1 calc R U . . .
C59 C 0.2858(4) -0.0357(4) 0.53656(19) 0.0372(9) Uani 0.5 1 d D . P . .
H59A H 0.2419 -0.0056 0.5072 0.056 Uiso 0.5 1 calc R U P . .
H59B H 0.2371 -0.1219 0.5337 0.056 Uiso 0.5 1 calc R U P . .
H59C H 0.2981 0.0077 0.5830 0.056 Uiso 0.5 1 calc R U P . .


_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 N3 1.8426(14) . ?
Al1 C28 1.9982(17) . ?
Al1 C1 2.1085(16) . ?
Al1 H1 1.48(2) . ?
N1 C1 1.3663(19) . ?
N1 C2 1.3825(19) . ?
N1 C4 1.4523(19) . ?
N2 C1 1.3636(19) . ?
N2 C3 1.384(2) . ?
N2 C16 1.4539(19) . ?
N3 C32 1.4253(19) . ?
N3 C31 1.4775(19) . ?
N4 C44 1.4290(19) . ?
N4 C29 1.4540(19) . ?
N4 C28 1.4813(19) . ?
C2 C3 1.345(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.400(2) . ?
C5 C10 1.519(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(3) . ?
C10 C12 1.525(2) . ?
C10 C11 1.538(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(3) . ?
C13 C15 1.524(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(2) . ?
C16 C17 1.404(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.522(2) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(2) . ?
C22 C23 1.534(2) . ?
C22 C24 1.536(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(3) . ?
C25 C26 1.535(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.533(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.422(2) . ?
C32 C37 1.423(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.519(2) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.522(2) . ?
C38 C40 1.534(2) . ?
C38 C39 1.535(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.537(2) . ?
C41 C43 1.538(2) . ?
C41 H41 1.0000 . ?
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 C49 1.410(2) . ?
C44 C45 1.411(2) . ?
C45 C46 1.395(2) . ?
C45 C50 1.521(2) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(2) . ?
C48 H48 0.9500 . ?
C49 C53 1.520(2) . ?
C50 C51 1.524(2) . ?
C50 C52 1.527(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.531(2) . ?
C53 C54 1.534(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C59 1.218(5) . ?
C56 C57 1.390(3) . ?
C56 C58 1.396(4) 2_656 ?
C57 C58 1.337(4) . ?
C57 H57 0.9500 . ?
C58 C56 1.396(4) 2_656 ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
N3 Al1 C28 108.20(6) . . ?
N3 Al1 C1 116.43(6) . . ?
C28 Al1 C1 104.06(6) . . ?
N3 Al1 H1 115.2(8) . . ?
C28 Al1 H1 113.6(8) . . ?
C1 Al1 H1 98.8(8) . . ?
C1 N1 C2 111.98(13) . . ?
C1 N1 C4 126.39(13) . . ?
C2 N1 C4 120.95(13) . . ?
C1 N2 C3 111.41(13) . . ?
C1 N2 C16 127.87(12) . . ?
C3 N2 C16 120.39(12) . . ?
C32 N3 C31 115.18(12) . . ?
C32 N3 Al1 130.37(10) . . ?
C31 N3 Al1 113.58(10) . . ?
C44 N4 C29 117.50(12) . . ?
C44 N4 C28 112.88(12) . . ?
C29 N4 C28 118.41(12) . . ?
N2 C1 N1 103.22(12) . . ?
N2 C1 Al1 132.84(11) . . ?
N1 C1 Al1 123.90(10) . . ?
C3 C2 N1 106.23(14) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.15(13) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 123.93(15) . . ?
C5 C4 N1 118.86(15) . . ?
C9 C4 N1 117.19(15) . . ?
C4 C5 C6 116.48(17) . . ?
C4 C5 C10 121.78(14) . . ?
C6 C5 C10 121.74(17) . . ?
C7 C6 C5 121.04(19) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.90(17) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.89(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 116.76(18) . . ?
C8 C9 C13 120.25(17) . . ?
C4 C9 C13 122.98(15) . . ?
C5 C10 C12 112.65(15) . . ?
C5 C10 C11 110.77(15) . . ?
C12 C10 C11 109.80(15) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.91(17) . . ?
C9 C13 C15 112.13(17) . . ?
C14 C13 C15 110.47(18) . . ?
C9 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.52(14) . . ?
C21 C16 N2 118.89(14) . . ?
C17 C16 N2 117.40(14) . . ?
C18 C17 C16 116.61(15) . . ?
C18 C17 C22 120.83(15) . . ?
C16 C17 C22 122.56(15) . . ?
C19 C18 C17 121.37(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.66(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.76(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.06(15) . . ?
C16 C21 C25 122.83(14) . . ?
C20 C21 C25 120.05(15) . . ?
C17 C22 C23 113.04(15) . . ?
C17 C22 C24 111.25(14) . . ?
C23 C22 C24 109.58(15) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.24(14) . . ?
C21 C25 C26 112.21(14) . . ?
C27 C25 C26 109.59(14) . . ?
C21 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 Al1 120.68(10) . . ?
N4 C28 H28A 107.2 . . ?
Al1 C28 H28A 107.2 . . ?
N4 C28 H28B 107.2 . . ?
Al1 C28 H28B 107.2 . . ?
H28A C28 H28B 106.8 . . ?
N4 C29 C30 113.16(13) . . ?
N4 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N4 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 115.02(13) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N3 C31 C30 114.18(13) . . ?
N3 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C37 118.05(14) . . ?
C33 C32 N3 121.58(14) . . ?
C37 C32 N3 120.38(14) . . ?
C34 C33 C32 119.70(15) . . ?
C34 C33 C38 116.64(14) . . ?
C32 C33 C38 123.62(14) . . ?
C35 C34 C33 121.93(16) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.79(16) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.79(16) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 119.74(15) . . ?
C36 C37 C41 117.68(15) . . ?
C32 C37 C41 122.58(14) . . ?
C33 C38 C40 111.24(14) . . ?
C33 C38 C39 112.45(14) . . ?
C40 C38 C39 110.51(14) . . ?
C33 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.87(14) . . ?
C37 C41 C43 112.13(14) . . ?
C42 C41 C43 110.04(14) . . ?
C37 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 120.11(14) . . ?
C49 C44 N4 122.11(14) . . ?
C45 C44 N4 117.67(14) . . ?
C46 C45 C44 118.90(16) . . ?
C46 C45 C50 120.74(15) . . ?
C44 C45 C50 120.31(14) . . ?
C47 C46 C45 121.04(17) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.87(16) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 121.35(17) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 118.70(16) . . ?
C48 C49 C53 118.98(15) . . ?
C44 C49 C53 122.32(15) . . ?
C45 C50 C51 113.65(16) . . ?
C45 C50 C52 109.17(14) . . ?
C51 C50 C52 110.10(16) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C55 112.46(16) . . ?
C49 C53 C54 110.91(15) . . ?
C55 C53 C54 110.28(16) . . ?
C49 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C56 C57 120.1(3) . . ?
C59 C56 C58 121.7(3) . 2_656 ?
C57 C56 C58 118.2(3) . 2_656 ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C56 120.9(2) . 2_656 ?
C57 C58 H58 119.5 . . ?
C56 C58 H58 119.5 2_656 . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
C28 Al1 N3 C32 154.20(13) . . . . ?
C1 Al1 N3 C32 -89.12(14) . . . . ?
C28 Al1 N3 C31 -14.47(12) . . . . ?
C1 Al1 N3 C31 102.21(11) . . . . ?
C3 N2 C1 N1 -0.03(17) . . . . ?
C16 N2 C1 N1 173.27(14) . . . . ?
C3 N2 C1 Al1 -177.80(12) . . . . ?
C16 N2 C1 Al1 -4.5(2) . . . . ?
C2 N1 C1 N2 -0.07(17) . . . . ?
C4 N1 C1 N2 -170.63(14) . . . . ?
C2 N1 C1 Al1 177.95(11) . . . . ?
C4 N1 C1 Al1 7.4(2) . . . . ?
C1 N1 C2 C3 0.15(18) . . . . ?
C4 N1 C2 C3 171.29(14) . . . . ?
N1 C2 C3 N2 -0.16(18) . . . . ?
C1 N2 C3 C2 0.12(18) . . . . ?
C16 N2 C3 C2 -173.75(14) . . . . ?
C1 N1 C4 C5 -92.56(19) . . . . ?
C2 N1 C4 C5 97.65(18) . . . . ?
C1 N1 C4 C9 89.17(19) . . . . ?
C2 N1 C4 C9 -80.62(19) . . . . ?
C9 C4 C5 C6 -0.3(2) . . . . ?
N1 C4 C5 C6 -178.46(14) . . . . ?
C9 C4 C5 C10 178.86(15) . . . . ?
N1 C4 C5 C10 0.7(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C10 C5 C6 C7 -178.94(17) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C7 C8 C9 C13 -179.23(18) . . . . ?
C5 C4 C9 C8 0.3(2) . . . . ?
N1 C4 C9 C8 178.46(15) . . . . ?
C5 C4 C9 C13 179.32(16) . . . . ?
N1 C4 C9 C13 -2.5(2) . . . . ?
C4 C5 C10 C12 151.97(15) . . . . ?
C6 C5 C10 C12 -28.9(2) . . . . ?
C4 C5 C10 C11 -84.61(19) . . . . ?
C6 C5 C10 C11 94.5(2) . . . . ?
C8 C9 C13 C14 65.5(2) . . . . ?
C4 C9 C13 C14 -113.5(2) . . . . ?
C8 C9 C13 C15 -59.3(2) . . . . ?
C4 C9 C13 C15 121.7(2) . . . . ?
C1 N2 C16 C21 97.32(18) . . . . ?
C3 N2 C16 C21 -89.91(18) . . . . ?
C1 N2 C16 C17 -87.63(19) . . . . ?
C3 N2 C16 C17 85.14(18) . . . . ?
C21 C16 C17 C18 1.5(2) . . . . ?
N2 C16 C17 C18 -173.30(14) . . . . ?
C21 C16 C17 C22 -179.41(15) . . . . ?
N2 C16 C17 C22 5.8(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C22 C17 C18 C19 -179.61(16) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C17 C16 C21 C20 -1.1(2) . . . . ?
N2 C16 C21 C20 173.65(14) . . . . ?
C17 C16 C21 C25 -178.58(15) . . . . ?
N2 C16 C21 C25 -3.9(2) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C19 C20 C21 C25 177.22(16) . . . . ?
C18 C17 C22 C23 -36.7(2) . . . . ?
C16 C17 C22 C23 144.27(16) . . . . ?
C18 C17 C22 C24 87.1(2) . . . . ?
C16 C17 C22 C24 -91.95(19) . . . . ?
C16 C21 C25 C27 91.29(18) . . . . ?
C20 C21 C25 C27 -86.13(19) . . . . ?
C16 C21 C25 C26 -146.25(15) . . . . ?
C20 C21 C25 C26 36.3(2) . . . . ?
C44 N4 C28 Al1 -153.17(11) . . . . ?
C29 N4 C28 Al1 -10.21(19) . . . . ?
C44 N4 C29 C30 -135.41(14) . . . . ?
C28 N4 C29 C30 83.33(17) . . . . ?
N4 C29 C30 C31 -52.65(18) . . . . ?
C32 N3 C31 C30 -87.07(16) . . . . ?
Al1 N3 C31 C30 83.41(14) . . . . ?
C29 C30 C31 N3 -54.61(18) . . . . ?
C31 N3 C32 C33 113.26(16) . . . . ?
Al1 N3 C32 C33 -55.3(2) . . . . ?
C31 N3 C32 C37 -66.80(18) . . . . ?
Al1 N3 C32 C37 124.68(14) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
N3 C32 C33 C34 179.55(14) . . . . ?
C37 C32 C33 C38 177.15(14) . . . . ?
N3 C32 C33 C38 -2.9(2) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C38 C33 C34 C35 -176.99(16) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C32 1.3(3) . . . . ?
C35 C36 C37 C41 -178.96(17) . . . . ?
C33 C32 C37 C36 -0.6(2) . . . . ?
N3 C32 C37 C36 179.46(15) . . . . ?
C33 C32 C37 C41 179.70(14) . . . . ?
N3 C32 C37 C41 -0.2(2) . . . . ?
C34 C33 C38 C40 66.17(19) . . . . ?
C32 C33 C38 C40 -111.45(17) . . . . ?
C34 C33 C38 C39 -58.4(2) . . . . ?
C32 C33 C38 C39 123.98(17) . . . . ?
C36 C37 C41 C42 -64.7(2) . . . . ?
C32 C37 C41 C42 115.00(17) . . . . ?
C36 C37 C41 C43 58.7(2) . . . . ?
C32 C37 C41 C43 -121.57(17) . . . . ?
C29 N4 C44 C49 -65.29(19) . . . . ?
C28 N4 C44 C49 78.02(18) . . . . ?
C29 N4 C44 C45 118.61(15) . . . . ?
C28 N4 C44 C45 -98.08(16) . . . . ?
C49 C44 C45 C46 -1.6(2) . . . . ?
N4 C44 C45 C46 174.62(14) . . . . ?
C49 C44 C45 C50 176.00(14) . . . . ?
N4 C44 C45 C50 -7.8(2) . . . . ?
C44 C45 C46 C47 1.4(3) . . . . ?
C50 C45 C46 C47 -176.13(16) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 -0.9(3) . . . . ?
C47 C48 C49 C44 0.7(3) . . . . ?
C47 C48 C49 C53 -178.86(17) . . . . ?
C45 C44 C49 C48 0.5(2) . . . . ?
N4 C44 C49 C48 -175.51(15) . . . . ?
C45 C44 C49 C53 -179.91(15) . . . . ?
N4 C44 C49 C53 4.1(2) . . . . ?
C46 C45 C50 C51 -39.1(2) . . . . ?
C44 C45 C50 C51 143.42(16) . . . . ?
C46 C45 C50 C52 84.3(2) . . . . ?
C44 C45 C50 C52 -93.26(18) . . . . ?
C48 C49 C53 C55 52.0(2) . . . . ?
C44 C49 C53 C55 -127.60(18) . . . . ?
C48 C49 C53 C54 -72.0(2) . . . . ?
C44 C49 C53 C54 108.38(19) . . . . ?
C59 C56 C57 C58 -178.6(3) . . . . ?
C58 C56 C57 C58 0.3(4) 2_656 . . . ?
C56 C57 C58 C56 -0.3(4) . . . 2_656 ?

_refine_diff_density_max         1.274
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_mo_Kb_AlBr3_5_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2249125'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Al Br3 N2'
_chemical_formula_sum            'C28 H40 Al Br3 N2'
_chemical_formula_weight         671.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.7906(14)
_cell_length_b                   17.5474(11)
_cell_length_c                   17.0364(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.758(2)
_cell_angle_gamma                90
_cell_volume                     6050.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9347
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.048
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            111318
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         30.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17722
_reflns_number_gt                9926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+19.0155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17722
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35928(2) 0.33164(3) 0.51586(3) 0.02725(12) Uani 1 1 d . . . . .
Br2 Br 0.26467(2) 0.15211(3) 0.46594(3) 0.03054(12) Uani 1 1 d . . . . .
Br3 Br 0.18035(2) 0.34132(3) 0.43321(3) 0.03197(13) Uani 1 1 d . . . . .
Al1 Al 0.26780(6) 0.27189(7) 0.52167(8) 0.0158(3) Uani 1 1 d . . . . .
N1 N 0.32411(16) 0.22912(19) 0.7044(2) 0.0160(8) Uani 1 1 d . . . . .
N2 N 0.21061(16) 0.2354(2) 0.6523(2) 0.0172(8) Uani 1 1 d . . . . .
C1 C 0.26751(19) 0.2478(2) 0.6410(3) 0.0129(8) Uani 1 1 d . . . . .
C2 C 0.3266(2) 0.1930(3) 0.7840(3) 0.0238(10) Uani 1 1 d . . . . .
H2A H 0.331568 0.232801 0.827169 0.029 Uiso 1 1 calc R U . . .
H2B H 0.365279 0.158669 0.805472 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2647(2) 0.1485(2) 0.7696(3) 0.0215(10) Uani 1 1 d . . . . .
H3A H 0.264528 0.128319 0.823766 0.026 Uiso 1 1 calc R U . . .
H3B H 0.261606 0.105028 0.731193 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2077(2) 0.2019(3) 0.7306(3) 0.0298(12) Uani 1 1 d . . . . .
H4A H 0.165585 0.173947 0.717351 0.036 Uiso 1 1 calc R U . . .
H4B H 0.209377 0.243004 0.771193 0.036 Uiso 1 1 calc R U . . .
C5 C 0.14659(19) 0.2615(2) 0.5941(3) 0.0169(9) Uani 1 1 d . . . . .
C6 C 0.1030(2) 0.2090(2) 0.5396(3) 0.0198(10) Uani 1 1 d . . . . .
C7 C 0.0399(2) 0.2353(3) 0.4898(3) 0.0269(11) Uani 1 1 d . . . . .
H7 H 0.009557 0.201111 0.451495 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0208(2) 0.3089(3) 0.4947(3) 0.0273(11) Uani 1 1 d . . . . .
H8 H -0.022219 0.325413 0.459761 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0642(2) 0.3592(3) 0.5505(3) 0.0240(10) Uani 1 1 d . . . . .
H9 H 0.050141 0.409889 0.554346 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1282(2) 0.3371(2) 0.6014(3) 0.0178(9) Uani 1 1 d . . . . .
C11 C 0.1739(2) 0.3950(2) 0.6611(3) 0.0244(11) Uani 1 1 d . . . . .
H11 H 0.220189 0.375356 0.679249 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1712(3) 0.4730(3) 0.6190(4) 0.0417(14) Uani 1 1 d . . . . .
H12A H 0.180737 0.466711 0.567504 0.062 Uiso 1 1 calc R U . . .
H12B H 0.204132 0.506989 0.658161 0.062 Uiso 1 1 calc R U . . .
H12C H 0.127064 0.495038 0.604565 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1574(3) 0.4064(3) 0.7399(3) 0.0412(14) Uani 1 1 d . . . . .
H13A H 0.115272 0.433568 0.724681 0.062 Uiso 1 1 calc R U . . .
H13B H 0.192432 0.436337 0.781614 0.062 Uiso 1 1 calc R U . . .
H13C H 0.153918 0.356689 0.764124 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1212(2) 0.1266(3) 0.5333(3) 0.0253(11) Uani 1 1 d . . . . .
H14 H 0.170209 0.121322 0.562222 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1021(2) 0.1010(3) 0.4422(3) 0.0325(12) Uani 1 1 d . . . . .
H15A H 0.053858 0.100789 0.414374 0.049 Uiso 1 1 calc R U . . .
H15B H 0.119110 0.049456 0.440856 0.049 Uiso 1 1 calc R U . . .
H15C H 0.121005 0.136074 0.412439 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0880(4) 0.0743(3) 0.5781(4) 0.0563(18) Uani 1 1 d . . . . .
H16A H 0.101344 0.089711 0.637349 0.084 Uiso 1 1 calc R U . . .
H16B H 0.101639 0.021494 0.575144 0.084 Uiso 1 1 calc R U . . .
H16C H 0.039929 0.078364 0.550224 0.084 Uiso 1 1 calc R U . . .
C17 C 0.38869(19) 0.2546(2) 0.7082(3) 0.0171(9) Uani 1 1 d . . . . .
C18 C 0.4312(2) 0.2025(3) 0.6918(3) 0.0193(9) Uani 1 1 d . . . . .
C19 C 0.4937(2) 0.2288(3) 0.7010(3) 0.0244(11) Uani 1 1 d . . . . .
H19 H 0.523816 0.194750 0.690753 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5133(2) 0.3031(3) 0.7248(3) 0.0307(12) Uani 1 1 d . . . . .
H20 H 0.555529 0.320468 0.728185 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4709(2) 0.3516(3) 0.7435(3) 0.0254(11) Uani 1 1 d . . . . .
H21 H 0.484885 0.402093 0.761396 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4083(2) 0.3287(2) 0.7369(3) 0.0188(9) Uani 1 1 d . . . . .
C23 C 0.3656(2) 0.3832(3) 0.7646(3) 0.0226(10) Uani 1 1 d . . . . .
H23 H 0.322295 0.357679 0.754042 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3519(3) 0.4574(3) 0.7151(4) 0.0371(13) Uani 1 1 d . . . . .
H24A H 0.393737 0.483638 0.724320 0.056 Uiso 1 1 calc R U . . .
H24B H 0.323754 0.490008 0.734376 0.056 Uiso 1 1 calc R U . . .
H24C H 0.329426 0.446509 0.654778 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3981(3) 0.3990(3) 0.8596(3) 0.0316(12) Uani 1 1 d . . . . .
H25A H 0.407523 0.350643 0.890525 0.047 Uiso 1 1 calc R U . . .
H25B H 0.368123 0.429498 0.877899 0.047 Uiso 1 1 calc R U . . .
H25C H 0.439438 0.427088 0.871204 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4133(2) 0.1201(3) 0.6680(3) 0.0227(10) Uani 1 1 d . . . . .
H26 H 0.364503 0.114339 0.652295 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4300(2) 0.0963(3) 0.5923(3) 0.0268(11) Uani 1 1 d . . . . .
H27A H 0.407597 0.130262 0.544643 0.040 Uiso 1 1 calc R U . . .
H27B H 0.415271 0.043751 0.576582 0.040 Uiso 1 1 calc R U . . .
H27C H 0.477868 0.099470 0.607107 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4479(3) 0.0672(3) 0.7424(3) 0.0399(14) Uani 1 1 d . . . . .
H28A H 0.495820 0.070558 0.757648 0.060 Uiso 1 1 calc R U . . .
H28B H 0.433366 0.014638 0.726591 0.060 Uiso 1 1 calc R U . . .
H28C H 0.436754 0.082447 0.790885 0.060 Uiso 1 1 calc R U . . .
Br4 Br 0.76206(3) 0.42578(3) 0.74346(3) 0.03470(13) Uani 1 1 d . . . . .
Br5 Br 0.68295(2) 0.23306(3) 0.72769(3) 0.02992(12) Uani 1 1 d . . . . .
Br6 Br 0.86160(2) 0.25041(3) 0.81619(3) 0.03342(13) Uani 1 1 d . . . . .
Al2 Al 0.76893(6) 0.29951(8) 0.71394(8) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.82398(16) 0.31557(19) 0.5780(2) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.71127(16) 0.29955(19) 0.5242(2) 0.0146(7) Uani 1 1 d . . . . .
C29 C 0.76843(19) 0.3007(2) 0.5919(3) 0.0141(9) Uani 1 1 d . . . . .
C30 C 0.7096(2) 0.3079(3) 0.4373(3) 0.0247(11) Uani 1 1 d . . . . .
H30A H 0.665152 0.324638 0.399318 0.030 Uiso 1 1 calc R U . . .
H30B H 0.719120 0.258156 0.416670 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7605(2) 0.3657(2) 0.4363(3) 0.0198(10) Uani 1 1 d . . . . .
H31A H 0.760515 0.371210 0.378458 0.024 Uiso 1 1 calc R U . . .
H31B H 0.750787 0.415959 0.455404 0.024 Uiso 1 1 calc R U . . .
C32 C 0.8261(2) 0.3366(3) 0.4953(3) 0.0241(10) Uani 1 1 d . . . . .
H32A H 0.838906 0.291563 0.469948 0.029 Uiso 1 1 calc R U . . .
H32B H 0.860081 0.376506 0.503442 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8892(2) 0.2991(3) 0.6391(3) 0.0202(10) Uani 1 1 d . . . . .
C34 C 0.9108(2) 0.2234(3) 0.6492(3) 0.0257(11) Uani 1 1 d . . . . .
C35 C 0.9750(2) 0.2090(3) 0.7042(3) 0.0336(13) Uani 1 1 d . . . . .
H35 H 0.990561 0.157947 0.713193 0.040 Uiso 1 1 calc R U . . .
C36 C 1.0163(2) 0.2672(3) 0.7460(3) 0.0354(13) Uani 1 1 d . . . . .
H36 H 1.060016 0.256232 0.783737 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9946(2) 0.3414(3) 0.7333(3) 0.0309(12) Uani 1 1 d . . . . .
H37 H 1.023851 0.381056 0.762388 0.037 Uiso 1 1 calc R U . . .
C38 C 0.9312(2) 0.3599(3) 0.6790(3) 0.0205(10) Uani 1 1 d . . . . .
C39 C 0.8674(3) 0.1576(3) 0.5999(4) 0.0403(15) Uani 1 1 d . . . . .
H39 H 0.821967 0.178067 0.569217 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8622(4) 0.0936(3) 0.6581(5) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.833527 0.053181 0.624228 0.112 Uiso 1 1 calc R U . . .
H40B H 0.843563 0.113871 0.698082 0.112 Uiso 1 1 calc R U . . .
H40C H 0.906309 0.072768 0.689420 0.112 Uiso 1 1 calc R U . . .
C41 C 0.8925(4) 0.1253(3) 0.5347(4) 0.0576(19) Uani 1 1 d . . . . .
H41A H 0.938170 0.107975 0.562863 0.086 Uiso 1 1 calc R U . . .
H41B H 0.890762 0.164945 0.493384 0.086 Uiso 1 1 calc R U . . .
H41C H 0.864660 0.082265 0.505714 0.086 Uiso 1 1 calc R U . . .
C42 C 0.9106(2) 0.4432(2) 0.6644(3) 0.0237(11) Uani 1 1 d . . . . .
H42 H 0.862127 0.445368 0.630248 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9236(3) 0.4854(3) 0.7477(3) 0.0342(13) Uani 1 1 d . . . . .
H43A H 0.900604 0.459396 0.779745 0.051 Uiso 1 1 calc R U . . .
H43B H 0.907411 0.537875 0.735806 0.051 Uiso 1 1 calc R U . . .
H43C H 0.971206 0.485968 0.780963 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9472(2) 0.4842(3) 0.6151(3) 0.0316(12) Uani 1 1 d . . . . .
H44A H 0.932423 0.537278 0.605286 0.047 Uiso 1 1 calc R U . . .
H44B H 0.937709 0.458615 0.560676 0.047 Uiso 1 1 calc R U . . .
H44C H 0.994868 0.482735 0.647746 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6473(2) 0.2801(2) 0.5261(3) 0.0157(9) Uani 1 1 d . . . . .
C46 C 0.6279(2) 0.2036(2) 0.5144(3) 0.0217(10) Uani 1 1 d . . . . .
C47 C 0.5637(3) 0.1872(3) 0.5079(3) 0.0328(13) Uani 1 1 d . . . . .
H47 H 0.548800 0.135877 0.499480 0.039 Uiso 1 1 calc R U . . .
C48 C 0.5211(2) 0.2435(3) 0.5132(3) 0.0336(12) Uani 1 1 d . . . . .
H48 H 0.477744 0.230657 0.509349 0.040 Uiso 1 1 calc R U . . .
C49 C 0.5415(2) 0.3180(3) 0.5242(3) 0.0275(11) Uani 1 1 d . . . . .
H49 H 0.511951 0.356332 0.528003 0.033 Uiso 1 1 calc R U . . .
C50 C 0.6050(2) 0.3386(3) 0.5299(3) 0.0195(9) Uani 1 1 d . . . . .
C51 C 0.6231(2) 0.4220(2) 0.5340(3) 0.0231(10) Uani 1 1 d . . . . .
H51 H 0.672306 0.425877 0.553415 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6009(2) 0.4678(3) 0.5947(4) 0.0373(14) Uani 1 1 d . . . . .
H52A H 0.552610 0.471546 0.572052 0.056 Uiso 1 1 calc R U . . .
H52B H 0.620115 0.518973 0.601429 0.056 Uiso 1 1 calc R U . . .
H52C H 0.615750 0.442183 0.649771 0.056 Uiso 1 1 calc R U . . .
C53 C 0.5929(3) 0.4564(3) 0.4443(4) 0.0482(16) Uani 1 1 d . . . . .
H53A H 0.609075 0.428274 0.406111 0.072 Uiso 1 1 calc R U . . .
H53B H 0.605907 0.510061 0.446004 0.072 Uiso 1 1 calc R U . . .
H53C H 0.544648 0.452778 0.423827 0.072 Uiso 1 1 calc R U . . .
C54 C 0.6720(2) 0.1405(2) 0.5058(3) 0.0275(11) Uani 1 1 d . . . . .
H54 H 0.717531 0.161706 0.521171 0.033 Uiso 1 1 calc R U . . .
C55 C 0.6757(3) 0.0738(3) 0.5666(4) 0.0490(17) Uani 1 1 d . . . . .
H55A H 0.692325 0.092602 0.624931 0.073 Uiso 1 1 calc R U . . .
H55B H 0.705491 0.034507 0.560471 0.073 Uiso 1 1 calc R U . . .
H55C H 0.631464 0.052128 0.552960 0.073 Uiso 1 1 calc R U . . .
C56 C 0.6493(3) 0.1108(3) 0.4146(3) 0.0352(13) Uani 1 1 d . . . . .
H56A H 0.605106 0.088386 0.398461 0.053 Uiso 1 1 calc R U . . .
H56B H 0.680325 0.071902 0.410647 0.053 Uiso 1 1 calc R U . . .
H56C H 0.647954 0.153062 0.376404 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.2868(14) . ?
Br2 Al1 2.2969(14) . ?
Br3 Al1 2.2930(13) . ?
Al1 C1 2.079(4) . ?
N1 C1 1.345(5) . ?
N1 C17 1.455(5) . ?
N1 C2 1.480(6) . ?
N2 C1 1.341(5) . ?
N2 C5 1.454(5) . ?
N2 C4 1.481(6) . ?
C2 C3 1.498(6) . ?
C3 C4 1.500(6) . ?
C5 C6 1.400(6) . ?
C5 C10 1.404(6) . ?
C6 C7 1.398(6) . ?
C6 C14 1.514(6) . ?
C7 C8 1.371(7) . ?
C8 C9 1.382(6) . ?
C9 C10 1.398(6) . ?
C10 C11 1.519(6) . ?
C11 C13 1.528(7) . ?
C11 C12 1.535(7) . ?
C14 C15 1.520(7) . ?
C14 C16 1.534(7) . ?
C17 C22 1.399(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.391(6) . ?
C18 C26 1.514(6) . ?
C19 C20 1.386(7) . ?
C20 C21 1.378(7) . ?
C21 C22 1.386(6) . ?
C22 C23 1.525(6) . ?
C23 C24 1.519(7) . ?
C23 C25 1.533(6) . ?
C26 C27 1.522(7) . ?
C26 C28 1.526(6) . ?
Br4 Al2 2.2892(14) . ?
Br5 Al2 2.2914(14) . ?
Br6 Al2 2.2906(13) . ?
Al2 C29 2.076(4) . ?
N3 C29 1.342(5) . ?
N3 C33 1.445(5) . ?
N3 C32 1.474(6) . ?
N4 C29 1.348(5) . ?
N4 C45 1.447(5) . ?
N4 C30 1.475(6) . ?
C30 C31 1.507(6) . ?
C31 C32 1.500(6) . ?
C33 C34 1.399(6) . ?
C33 C38 1.406(6) . ?
C34 C35 1.388(7) . ?
C34 C39 1.530(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.374(7) . ?
C37 C38 1.387(6) . ?
C38 C42 1.523(6) . ?
C39 C41 1.517(8) . ?
C39 C40 1.530(8) . ?
C42 C43 1.531(7) . ?
C42 C44 1.535(7) . ?
C45 C50 1.398(6) . ?
C45 C46 1.399(6) . ?
C46 C47 1.390(7) . ?
C46 C54 1.509(7) . ?
C47 C48 1.383(7) . ?
C48 C49 1.370(7) . ?
C49 C50 1.398(6) . ?
C50 C51 1.510(6) . ?
C51 C52 1.523(7) . ?
C51 C53 1.546(7) . ?
C54 C56 1.537(7) . ?
C54 C55 1.544(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 Br1 117.02(12) . . ?
C1 Al1 Br3 116.60(12) . . ?
Br1 Al1 Br3 104.67(5) . . ?
C1 Al1 Br2 101.99(12) . . ?
Br1 Al1 Br2 107.12(6) . . ?
Br3 Al1 Br2 108.93(5) . . ?
C1 N1 C17 123.0(3) . . ?
C1 N1 C2 123.5(4) . . ?
C17 N1 C2 112.6(3) . . ?
C1 N2 C5 123.7(4) . . ?
C1 N2 C4 123.0(3) . . ?
C5 N2 C4 112.9(3) . . ?
N2 C1 N1 117.8(4) . . ?
N2 C1 Al1 120.8(3) . . ?
N1 C1 Al1 120.1(3) . . ?
N1 C2 C3 110.4(4) . . ?
C2 C3 C4 107.1(4) . . ?
N2 C4 C3 110.0(4) . . ?
C6 C5 C10 122.3(4) . . ?
C6 C5 N2 119.3(4) . . ?
C10 C5 N2 118.0(4) . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C14 119.8(4) . . ?
C5 C6 C14 122.9(4) . . ?
C8 C7 C6 121.8(4) . . ?
C7 C8 C9 119.9(4) . . ?
C8 C9 C10 121.3(4) . . ?
C9 C10 C5 117.3(4) . . ?
C9 C10 C11 119.0(4) . . ?
C5 C10 C11 123.7(4) . . ?
C10 C11 C13 111.5(4) . . ?
C10 C11 C12 112.4(4) . . ?
C13 C11 C12 108.2(4) . . ?
C6 C14 C15 112.0(4) . . ?
C6 C14 C16 110.6(4) . . ?
C15 C14 C16 109.2(4) . . ?
C22 C17 C18 122.5(4) . . ?
C22 C17 N1 117.7(4) . . ?
C18 C17 N1 119.4(4) . . ?
C19 C18 C17 117.0(4) . . ?
C19 C18 C26 119.4(4) . . ?
C17 C18 C26 123.6(4) . . ?
C20 C19 C18 121.9(4) . . ?
C21 C20 C19 119.2(4) . . ?
C20 C21 C22 121.8(4) . . ?
C21 C22 C17 117.5(4) . . ?
C21 C22 C23 119.1(4) . . ?
C17 C22 C23 123.4(4) . . ?
C24 C23 C22 112.6(4) . . ?
C24 C23 C25 110.5(4) . . ?
C22 C23 C25 110.2(4) . . ?
C18 C26 C27 111.7(4) . . ?
C18 C26 C28 111.1(4) . . ?
C27 C26 C28 109.7(4) . . ?
C29 Al2 Br4 103.52(12) . . ?
C29 Al2 Br6 116.20(12) . . ?
Br4 Al2 Br6 107.94(6) . . ?
C29 Al2 Br5 114.01(12) . . ?
Br4 Al2 Br5 110.33(6) . . ?
Br6 Al2 Br5 104.75(6) . . ?
C29 N3 C33 123.0(4) . . ?
C29 N3 C32 124.5(3) . . ?
C33 N3 C32 111.5(3) . . ?
C29 N4 C45 125.2(4) . . ?
C29 N4 C30 121.8(4) . . ?
C45 N4 C30 112.4(3) . . ?
N3 C29 N4 117.4(4) . . ?
N3 C29 Al2 120.5(3) . . ?
N4 C29 Al2 121.1(3) . . ?
N4 C30 C31 109.5(4) . . ?
C32 C31 C30 106.6(4) . . ?
N3 C32 C31 111.5(4) . . ?
C34 C33 C38 122.1(4) . . ?
C34 C33 N3 118.4(4) . . ?
C38 C33 N3 119.1(4) . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C39 119.8(4) . . ?
C33 C34 C39 122.5(4) . . ?
C36 C35 C34 121.2(5) . . ?
C37 C36 C35 120.1(4) . . ?
C36 C37 C38 121.8(5) . . ?
C37 C38 C33 117.0(4) . . ?
C37 C38 C42 119.6(4) . . ?
C33 C38 C42 123.4(4) . . ?
C41 C39 C40 109.5(5) . . ?
C41 C39 C34 111.5(4) . . ?
C40 C39 C34 112.2(5) . . ?
C38 C42 C43 111.8(4) . . ?
C38 C42 C44 110.9(4) . . ?
C43 C42 C44 109.0(4) . . ?
C50 C45 C46 122.7(4) . . ?
C50 C45 N4 119.1(4) . . ?
C46 C45 N4 117.8(4) . . ?
C47 C46 C45 116.9(4) . . ?
C47 C46 C54 119.8(4) . . ?
C45 C46 C54 123.2(4) . . ?
C48 C47 C46 121.7(4) . . ?
C49 C48 C47 119.9(4) . . ?
C48 C49 C50 121.3(5) . . ?
C45 C50 C49 117.4(4) . . ?
C45 C50 C51 123.2(4) . . ?
C49 C50 C51 119.3(4) . . ?
C50 C51 C52 113.5(4) . . ?
C50 C51 C53 108.9(4) . . ?
C52 C51 C53 109.9(4) . . ?
C46 C54 C56 111.7(4) . . ?
C46 C54 C55 111.6(4) . . ?
C56 C54 C55 109.8(4) . . ?

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
C5 N2 C1 N1 171.9(4) . . . . ?
C4 N2 C1 N1 -0.5(6) . . . . ?
C5 N2 C1 Al1 -21.3(5) . . . . ?
C4 N2 C1 Al1 166.2(3) . . . . ?
C17 N1 C1 N2 -166.0(4) . . . . ?
C2 N1 C1 N2 2.6(6) . . . . ?
C17 N1 C1 Al1 27.2(5) . . . . ?
C2 N1 C1 Al1 -164.3(3) . . . . ?
C1 N1 C2 C3 26.7(6) . . . . ?
C17 N1 C2 C3 -163.7(4) . . . . ?
N1 C2 C3 C4 -54.7(5) . . . . ?
C1 N2 C4 C3 -30.5(6) . . . . ?
C5 N2 C4 C3 156.3(4) . . . . ?
C2 C3 C4 N2 56.5(5) . . . . ?
C1 N2 C5 C6 104.1(5) . . . . ?
C4 N2 C5 C6 -82.8(5) . . . . ?
C1 N2 C5 C10 -82.8(5) . . . . ?
C4 N2 C5 C10 90.3(5) . . . . ?
C10 C5 C6 C7 2.0(7) . . . . ?
N2 C5 C6 C7 174.7(4) . . . . ?
C10 C5 C6 C14 -177.7(4) . . . . ?
N2 C5 C6 C14 -4.9(7) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C14 C6 C7 C8 178.6(5) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C7 C8 C9 C10 1.4(8) . . . . ?
C8 C9 C10 C5 -0.5(7) . . . . ?
C8 C9 C10 C11 179.5(4) . . . . ?
C6 C5 C10 C9 -1.2(7) . . . . ?
N2 C5 C10 C9 -174.0(4) . . . . ?
C6 C5 C10 C11 178.8(4) . . . . ?
N2 C5 C10 C11 5.9(6) . . . . ?
C9 C10 C11 C13 77.5(5) . . . . ?
C5 C10 C11 C13 -102.4(5) . . . . ?
C9 C10 C11 C12 -44.3(6) . . . . ?
C5 C10 C11 C12 135.8(5) . . . . ?
C7 C6 C14 C15 47.4(6) . . . . ?
C5 C6 C14 C15 -132.9(5) . . . . ?
C7 C6 C14 C16 -74.7(6) . . . . ?
C5 C6 C14 C16 105.0(5) . . . . ?
C1 N1 C17 C22 79.9(5) . . . . ?
C2 N1 C17 C22 -89.7(5) . . . . ?
C1 N1 C17 C18 -106.5(5) . . . . ?
C2 N1 C17 C18 83.8(5) . . . . ?
C22 C17 C18 C19 -3.2(6) . . . . ?
N1 C17 C18 C19 -176.4(4) . . . . ?
C22 C17 C18 C26 174.5(4) . . . . ?
N1 C17 C18 C26 1.4(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C26 C18 C19 C20 -178.3(4) . . . . ?
C18 C19 C20 C21 2.9(8) . . . . ?
C19 C20 C21 C22 -1.8(8) . . . . ?
C20 C21 C22 C17 -1.6(7) . . . . ?
C20 C21 C22 C23 175.6(4) . . . . ?
C18 C17 C22 C21 4.3(6) . . . . ?
N1 C17 C22 C21 177.6(4) . . . . ?
C18 C17 C22 C23 -172.9(4) . . . . ?
N1 C17 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 59.9(6) . . . . ?
C17 C22 C23 C24 -123.0(5) . . . . ?
C21 C22 C23 C25 -63.9(5) . . . . ?
C17 C22 C23 C25 113.2(5) . . . . ?
C19 C18 C26 C27 -49.4(5) . . . . ?
C17 C18 C26 C27 132.9(4) . . . . ?
C19 C18 C26 C28 73.5(6) . . . . ?
C17 C18 C26 C28 -104.2(5) . . . . ?
C33 N3 C29 N4 -163.1(4) . . . . ?
C32 N3 C29 N4 5.1(6) . . . . ?
C33 N3 C29 Al2 27.8(5) . . . . ?
C32 N3 C29 Al2 -164.0(3) . . . . ?
C45 N4 C29 N3 176.0(4) . . . . ?
C30 N4 C29 N3 5.0(6) . . . . ?
C45 N4 C29 Al2 -14.9(5) . . . . ?
C30 N4 C29 Al2 174.0(3) . . . . ?
C29 N4 C30 C31 -38.5(5) . . . . ?
C45 N4 C30 C31 149.4(4) . . . . ?
N4 C30 C31 C32 59.1(5) . . . . ?
C29 N3 C32 C31 19.7(6) . . . . ?
C33 N3 C32 C31 -170.9(4) . . . . ?
C30 C31 C32 N3 -50.4(5) . . . . ?
C29 N3 C33 C34 75.8(6) . . . . ?
C32 N3 C33 C34 -93.7(5) . . . . ?
C29 N3 C33 C38 -111.2(5) . . . . ?
C32 N3 C33 C38 79.2(5) . . . . ?
C38 C33 C34 C35 3.4(7) . . . . ?
N3 C33 C34 C35 176.2(4) . . . . ?
C38 C33 C34 C39 -174.4(5) . . . . ?
N3 C33 C34 C39 -1.7(7) . . . . ?
C33 C34 C35 C36 -1.4(8) . . . . ?
C39 C34 C35 C36 176.5(5) . . . . ?
C34 C35 C36 C37 -0.4(9) . . . . ?
C35 C36 C37 C38 0.3(9) . . . . ?
C36 C37 C38 C33 1.7(8) . . . . ?
C36 C37 C38 C42 -177.5(5) . . . . ?
C34 C33 C38 C37 -3.6(7) . . . . ?
N3 C33 C38 C37 -176.2(4) . . . . ?
C34 C33 C38 C42 175.5(5) . . . . ?
N3 C33 C38 C42 2.9(7) . . . . ?
C35 C34 C39 C41 -68.2(7) . . . . ?
C33 C34 C39 C41 109.6(6) . . . . ?
C35 C34 C39 C40 55.1(7) . . . . ?
C33 C34 C39 C40 -127.2(6) . . . . ?
C37 C38 C42 C43 -53.1(6) . . . . ?
C33 C38 C42 C43 127.8(5) . . . . ?
C37 C38 C42 C44 68.8(6) . . . . ?
C33 C38 C42 C44 -110.3(5) . . . . ?
C29 N4 C45 C50 96.9(5) . . . . ?
C30 N4 C45 C50 -91.2(5) . . . . ?
C29 N4 C45 C46 -90.3(5) . . . . ?
C30 N4 C45 C46 81.6(5) . . . . ?
C50 C45 C46 C47 -1.1(7) . . . . ?
N4 C45 C46 C47 -173.6(4) . . . . ?
C50 C45 C46 C54 176.8(4) . . . . ?
N4 C45 C46 C54 4.3(6) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C54 C46 C47 C48 -178.4(5) . . . . ?
C46 C47 C48 C49 0.9(8) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C46 C45 C50 C49 2.1(7) . . . . ?
N4 C45 C50 C49 174.5(4) . . . . ?
C46 C45 C50 C51 -173.9(4) . . . . ?
N4 C45 C50 C51 -1.4(6) . . . . ?
C48 C49 C50 C45 -1.6(7) . . . . ?
C48 C49 C50 C51 174.5(4) . . . . ?
C45 C50 C51 C52 -139.2(4) . . . . ?
C49 C50 C51 C52 44.9(6) . . . . ?
C45 C50 C51 C53 98.0(5) . . . . ?
C49 C50 C51 C53 -77.9(6) . . . . ?
C47 C46 C54 C56 70.3(6) . . . . ?
C45 C46 C54 C56 -107.6(5) . . . . ?
C47 C46 C54 C55 -53.0(6) . . . . ?
C45 C46 C54 C55 129.1(5) . . . . ?

_refine_diff_density_max         1.961
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_mo_KB_010422_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2249128'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H42 Al F3 N2 O3 S'
_chemical_formula_sum            'C29 H42 Al F3 N2 O3 S'
_chemical_formula_weight         582.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.812(7)
_cell_length_b                   16.198(11)
_cell_length_c                   17.618(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3086(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            188548
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.1607
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7939
_reflns_number_gt                6514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+2.5040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2499 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7939
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70992(9) 0.08954(5) 0.28032(5) 0.0248(2) Uani 1 1 d . . . . .
Al1 Al 0.70435(12) 0.25779(6) 0.34882(6) 0.0248(2) Uani 1 1 d . . . . .
H1 H 0.850(6) 0.246(4) 0.385(3) 0.071(18) Uiso 1 1 d . . . . .
H2 H 0.589(4) 0.229(3) 0.396(2) 0.034(12) Uiso 1 1 d . . . . .
F1 F 0.9509(2) 0.08862(19) 0.27557(16) 0.0500(7) Uani 1 1 d . . . . .
F2 F 0.8643(3) -0.02234(16) 0.23424(16) 0.0497(7) Uani 1 1 d . . . . .
F3 F 0.8649(2) 0.08761(16) 0.16637(13) 0.0376(6) Uani 1 1 d . . . . .
O1 O 0.7137(3) 0.18072(14) 0.27116(14) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.6181(3) 0.05193(19) 0.23477(19) 0.0411(8) Uani 1 1 d . . . . .
O3 O 0.7221(4) 0.06465(17) 0.35814(17) 0.0442(8) Uani 1 1 d . . . . .
N1 N 0.6700(3) 0.43552(16) 0.35593(15) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.6781(2) 0.39649(16) 0.23099(14) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.6786(3) 0.37582(19) 0.30454(17) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.6621(3) 0.5243(2) 0.33731(18) 0.0193(7) Uani 1 1 d . . . . .
H2A H 0.702295 0.557181 0.377730 0.023 Uiso 1 1 calc R U . . .
H2B H 0.574337 0.541264 0.333989 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7260(4) 0.5398(2) 0.26209(19) 0.0217(7) Uani 1 1 d . . . . .
H3A H 0.713486 0.597881 0.246280 0.026 Uiso 1 1 calc R U . . .
H3B H 0.816001 0.529895 0.267198 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6720(3) 0.4822(2) 0.20338(18) 0.0188(7) Uani 1 1 d . . . . .
H4A H 0.584933 0.497431 0.193223 0.023 Uiso 1 1 calc R U . . .
H4B H 0.718911 0.487170 0.155324 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6804(3) 0.33397(19) 0.17249(17) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.7941(3) 0.3139(2) 0.13905(18) 0.0192(7) Uani 1 1 d . . . . .
C7 C 0.7929(4) 0.2549(2) 0.08153(18) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.868348 0.239720 0.057695 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6838(4) 0.2178(2) 0.0585(2) 0.0252(8) Uani 1 1 d . . . . .
H8 H 0.685211 0.176637 0.020085 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5725(4) 0.2407(2) 0.09130(19) 0.0228(7) Uani 1 1 d . . . . .
H9 H 0.498060 0.215671 0.074346 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5677(3) 0.3001(2) 0.14893(19) 0.0183(7) Uani 1 1 d . . . . .
C11 C 0.4438(3) 0.3246(2) 0.1833(2) 0.0217(7) Uani 1 1 d . . . . .
H11 H 0.459358 0.368959 0.221584 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3549(4) 0.3588(3) 0.1241(2) 0.0350(9) Uani 1 1 d . . . . .
H12A H 0.394223 0.404817 0.097190 0.053 Uiso 1 1 calc R U . . .
H12B H 0.279504 0.378386 0.149186 0.053 Uiso 1 1 calc R U . . .
H12C H 0.333659 0.315258 0.087723 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3847(4) 0.2517(3) 0.2242(3) 0.0415(11) Uani 1 1 d . . . . .
H13A H 0.362309 0.209183 0.187126 0.062 Uiso 1 1 calc R U . . .
H13B H 0.310289 0.270349 0.250916 0.062 Uiso 1 1 calc R U . . .
H13C H 0.443602 0.228815 0.260855 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9144(3) 0.3535(2) 0.1632(2) 0.0224(7) Uani 1 1 d . . . . .
H14 H 0.895085 0.394184 0.204167 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0040(4) 0.2903(3) 0.1958(3) 0.0356(10) Uani 1 1 d . . . . .
H15A H 0.964121 0.260712 0.237737 0.053 Uiso 1 1 calc R U . . .
H15B H 1.078077 0.318521 0.214609 0.053 Uiso 1 1 calc R U . . .
H15C H 1.027494 0.250857 0.156152 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9728(4) 0.4011(3) 0.0972(2) 0.0286(8) Uani 1 1 d . . . . .
H16A H 0.996745 0.362274 0.057153 0.043 Uiso 1 1 calc R U . . .
H16B H 1.046199 0.430601 0.115320 0.043 Uiso 1 1 calc R U . . .
H16C H 0.912858 0.440752 0.077017 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6636(3) 0.4132(2) 0.43577(17) 0.0153(6) Uani 1 1 d . . . . .
C18 C 0.7736(3) 0.4118(2) 0.47834(18) 0.0178(6) Uani 1 1 d . . . . .
C19 C 0.7646(3) 0.3845(2) 0.55332(19) 0.0214(7) Uani 1 1 d . . . . .
H19 H 0.837195 0.381755 0.583632 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6524(3) 0.3615(2) 0.58437(19) 0.0213(7) Uani 1 1 d . . . . .
H20 H 0.649299 0.340991 0.634837 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5443(3) 0.3682(2) 0.54237(19) 0.0219(7) Uani 1 1 d . . . . .
H21 H 0.467316 0.354800 0.565219 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5476(3) 0.3944(2) 0.46681(18) 0.0178(7) Uani 1 1 d . . . . .
C23 C 0.4272(3) 0.4043(2) 0.42286(19) 0.0199(7) Uani 1 1 d . . . . .
H23 H 0.448320 0.411419 0.367994 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3420(4) 0.3290(2) 0.4300(3) 0.0328(9) Uani 1 1 d . . . . .
H24A H 0.306403 0.327351 0.481123 0.049 Uiso 1 1 calc R U . . .
H24B H 0.389711 0.278576 0.420907 0.049 Uiso 1 1 calc R U . . .
H24C H 0.275317 0.333108 0.392473 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3602(4) 0.4822(2) 0.4493(2) 0.0265(8) Uani 1 1 d . . . . .
H25A H 0.339512 0.477011 0.503277 0.040 Uiso 1 1 calc R U . . .
H25B H 0.284060 0.489295 0.419819 0.040 Uiso 1 1 calc R U . . .
H25C H 0.413900 0.530223 0.441850 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8955(3) 0.4432(2) 0.4470(2) 0.0244(8) Uani 1 1 d . . . . .
H26 H 0.887291 0.448139 0.390604 0.029 Uiso 1 1 calc R U . . .
C27 C 0.9224(5) 0.5302(3) 0.4796(3) 0.0422(11) Uani 1 1 d . . . . .
H27A H 0.855193 0.567795 0.465695 0.063 Uiso 1 1 calc R U . . .
H27B H 1.000549 0.550798 0.458710 0.063 Uiso 1 1 calc R U . . .
H27C H 0.928651 0.526875 0.534999 0.063 Uiso 1 1 calc R U . . .
C28 C 1.0048(4) 0.3862(3) 0.4641(3) 0.0440(12) Uani 1 1 d . . . . .
H28A H 1.020957 0.386084 0.518789 0.066 Uiso 1 1 calc R U . . .
H28B H 1.078254 0.406060 0.437076 0.066 Uiso 1 1 calc R U . . .
H28C H 0.985153 0.330060 0.447271 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8554(4) 0.0592(2) 0.2364(2) 0.0309(9) 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
S1 O2 1.415(3) . ?
S1 O3 1.435(3) . ?
S1 O1 1.486(3) . ?
S1 C29 1.821(4) . ?
Al1 O1 1.855(3) . ?
Al1 C1 2.083(3) . ?
Al1 H1 1.71(6) . ?
Al1 H2 1.57(4) . ?
F1 C29 1.330(5) . ?
F2 C29 1.325(5) . ?
F3 C29 1.321(5) . ?
N1 C1 1.328(4) . ?
N1 C17 1.454(4) . ?
N1 C2 1.477(4) . ?
N2 C1 1.338(4) . ?
N2 C5 1.445(4) . ?
N2 C4 1.472(4) . ?
C2 C3 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.399(5) . ?
C5 C6 1.402(5) . ?
C6 C7 1.393(5) . ?
C6 C14 1.511(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.523(5) . ?
C11 C12 1.523(5) . ?
C11 C13 1.524(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(6) . ?
C14 C16 1.530(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.402(5) . ?
C17 C18 1.407(5) . ?
C18 C19 1.396(5) . ?
C18 C26 1.517(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.523(5) . ?
C23 C25 1.528(5) . ?
C23 C24 1.533(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.529(6) . ?
C26 C27 1.549(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 119.0(2) . . ?
O2 S1 O1 112.68(18) . . ?
O3 S1 O1 112.36(16) . . ?
O2 S1 C29 104.43(19) . . ?
O3 S1 C29 104.5(2) . . ?
O1 S1 C29 101.45(18) . . ?
O1 Al1 C1 110.41(13) . . ?
O1 Al1 H1 98.4(19) . . ?
C1 Al1 H1 111.6(19) . . ?
O1 Al1 H2 103.3(16) . . ?
C1 Al1 H2 111.5(16) . . ?
H1 Al1 H2 120(2) . . ?
S1 O1 Al1 125.96(16) . . ?
C1 N1 C17 118.8(3) . . ?
C1 N1 C2 124.2(3) . . ?
C17 N1 C2 117.0(2) . . ?
C1 N2 C5 121.0(3) . . ?
C1 N2 C4 123.8(3) . . ?
C5 N2 C4 115.2(2) . . ?
N1 C1 N2 118.5(3) . . ?
N1 C1 Al1 115.0(2) . . ?
N2 C1 Al1 126.3(2) . . ?
N1 C2 C3 109.3(3) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 109.8(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 123.2(3) . . ?
C10 C5 N2 118.1(3) . . ?
C6 C5 N2 118.5(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C14 120.3(3) . . ?
C5 C6 C14 122.6(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 116.9(3) . . ?
C5 C10 C11 123.1(3) . . ?
C9 C10 C11 120.0(3) . . ?
C12 C11 C10 112.2(3) . . ?
C12 C11 C13 110.0(3) . . ?
C10 C11 C13 110.8(3) . . ?
C12 C11 H11 107.9 . . ?
C10 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C15 111.6(3) . . ?
C6 C14 C16 110.8(3) . . ?
C15 C14 C16 111.3(3) . . ?
C6 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 123.1(3) . . ?
C22 C17 N1 118.3(3) . . ?
C18 C17 N1 118.7(3) . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 C26 120.7(3) . . ?
C17 C18 C26 122.4(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 117.4(3) . . ?
C21 C22 C23 119.7(3) . . ?
C17 C22 C23 122.9(3) . . ?
C22 C23 C25 109.7(3) . . ?
C22 C23 C24 112.8(3) . . ?
C25 C23 C24 110.3(3) . . ?
C22 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C28 113.4(3) . . ?
C18 C26 C27 109.5(3) . . ?
C28 C26 C27 109.3(4) . . ?
C18 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C29 F2 108.3(3) . . ?
F3 C29 F1 107.4(4) . . ?
F2 C29 F1 108.4(4) . . ?
F3 C29 S1 111.7(3) . . ?
F2 C29 S1 110.2(3) . . ?
F1 C29 S1 110.7(3) . . ?

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
O2 S1 O1 Al1 126.4(2) . . . . ?
O3 S1 O1 Al1 -11.3(3) . . . . ?
C29 S1 O1 Al1 -122.4(2) . . . . ?
C1 Al1 O1 S1 -168.74(19) . . . . ?
C17 N1 C1 N2 176.6(3) . . . . ?
C2 N1 C1 N2 -1.2(5) . . . . ?
C17 N1 C1 Al1 -7.5(4) . . . . ?
C2 N1 C1 Al1 174.7(2) . . . . ?
C5 N2 C1 N1 -176.6(3) . . . . ?
C4 N2 C1 N1 1.8(5) . . . . ?
C5 N2 C1 Al1 8.1(4) . . . . ?
C4 N2 C1 Al1 -173.5(2) . . . . ?
C1 N1 C2 C3 -27.7(4) . . . . ?
C17 N1 C2 C3 154.5(3) . . . . ?
N1 C2 C3 C4 53.5(4) . . . . ?
C1 N2 C4 C3 26.7(4) . . . . ?
C5 N2 C4 C3 -154.8(3) . . . . ?
C2 C3 C4 N2 -53.2(4) . . . . ?
C1 N2 C5 C10 86.2(4) . . . . ?
C4 N2 C5 C10 -92.3(4) . . . . ?
C1 N2 C5 C6 -97.6(4) . . . . ?
C4 N2 C5 C6 83.9(4) . . . . ?
C10 C5 C6 C7 -2.5(5) . . . . ?
N2 C5 C6 C7 -178.5(3) . . . . ?
C10 C5 C6 C14 177.6(3) . . . . ?
N2 C5 C6 C14 1.6(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C14 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C6 C5 C10 C9 2.9(5) . . . . ?
N2 C5 C10 C9 178.9(3) . . . . ?
C6 C5 C10 C11 -177.4(3) . . . . ?
N2 C5 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C5 C10 C11 C12 121.4(4) . . . . ?
C9 C10 C11 C12 -59.0(4) . . . . ?
C5 C10 C11 C13 -115.3(4) . . . . ?
C9 C10 C11 C13 64.3(4) . . . . ?
C7 C6 C14 C15 -62.9(4) . . . . ?
C5 C6 C14 C15 117.1(4) . . . . ?
C7 C6 C14 C16 61.8(4) . . . . ?
C5 C6 C14 C16 -118.3(4) . . . . ?
C1 N1 C17 C22 -85.7(4) . . . . ?
C2 N1 C17 C22 92.3(4) . . . . ?
C1 N1 C17 C18 94.7(4) . . . . ?
C2 N1 C17 C18 -87.4(4) . . . . ?
C22 C17 C18 C19 4.7(5) . . . . ?
N1 C17 C18 C19 -175.7(3) . . . . ?
C22 C17 C18 C26 -171.6(3) . . . . ?
N1 C17 C18 C26 8.0(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C26 C18 C19 C20 175.2(3) . . . . ?
C18 C19 C20 C21 -2.6(5) . . . . ?
C19 C20 C21 C22 3.2(5) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C20 C21 C22 C23 -177.7(3) . . . . ?
C18 C17 C22 C21 -4.2(5) . . . . ?
N1 C17 C22 C21 176.2(3) . . . . ?
C18 C17 C22 C23 173.6(3) . . . . ?
N1 C17 C22 C23 -6.1(5) . . . . ?
C21 C22 C23 C25 74.5(4) . . . . ?
C17 C22 C23 C25 -103.2(4) . . . . ?
C21 C22 C23 C24 -48.9(4) . . . . ?
C17 C22 C23 C24 133.4(3) . . . . ?
C19 C18 C26 C28 48.1(5) . . . . ?
C17 C18 C26 C28 -135.8(4) . . . . ?
C19 C18 C26 C27 -74.2(4) . . . . ?
C17 C18 C26 C27 101.9(4) . . . . ?
O2 S1 C29 F3 62.3(3) . . . . ?
O3 S1 C29 F3 -171.9(3) . . . . ?
O1 S1 C29 F3 -54.9(3) . . . . ?
O2 S1 C29 F2 -58.1(3) . . . . ?
O3 S1 C29 F2 67.7(3) . . . . ?
O1 S1 C29 F2 -175.4(3) . . . . ?
O2 S1 C29 F1 -178.0(3) . . . . ?
O3 S1 C29 F1 -52.2(3) . . . . ?
O1 S1 C29 F1 64.7(3) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.066



