# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mz_nk2_hulla_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357273'
loop_
_audit_author_name
_audit_author_address
'Martin Zabransky'
;Charles University
Czech Republic
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'diaqua-(meso-tetraphenylporphyrinaluminium(III) chloride-dichloromethane-diethylether (1:1:2)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Al N4 O2, 2(C4 H10 O), C H2 Cl2, Cl'
_chemical_formula_sum            'C53 H54 Al Cl3 N4 O4'
_chemical_formula_weight         944.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8578(4)
_cell_length_b                   25.9009(17)
_cell_length_c                   15.8434(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.4480(10)
_cell_angle_gamma                90
_cell_volume                     4840.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      2.3343
_cell_measurement_theta_max      29.0702

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   0.681
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            145016
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13044
_reflns_number_gt                11525
_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 Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+4.0219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13044
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.47696(3) 0.74440(2) 0.48238(3) 0.01124(9) Uani 1 1 d . . . . .
Cl1 Cl 0.23024(4) 0.67940(2) 0.22233(3) 0.02859(10) Uani 1 1 d . . . . .
Cl2 Cl 0.08789(6) 0.51979(2) 0.30616(5) 0.05144(15) Uani 1 1 d . . . . .
Cl3 Cl 0.24572(6) 0.52146(2) 0.21567(5) 0.05736(17) Uani 1 1 d . . . . .
O1 O 0.57449(9) 0.73642(4) 0.61056(7) 0.0152(2) Uani 1 1 d . . . . .
H1A H 0.546667 0.723714 0.643540 0.023 Uiso 1 1 d R U . . .
H1B H 0.615467 0.760914 0.639540 0.023 Uiso 1 1 d R U . . .
O2 O 0.38303(9) 0.75449(4) 0.35476(7) 0.0147(2) Uani 1 1 d . . . . .
H2A H 0.407380 0.770826 0.317383 0.022 Uiso 1 1 d R U . . .
H2B H 0.339581 0.732926 0.322885 0.022 Uiso 1 1 d R U . . .
O3 O 0.52253(10) 0.69499(5) 0.74520(8) 0.0234(2) Uani 1 1 d . . . . .
O4 O 0.44352(10) 0.80207(4) 0.22763(8) 0.0217(2) Uani 1 1 d . . . . .
N1 N 0.34569(10) 0.76107(4) 0.51635(8) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.43358(10) 0.66991(4) 0.47294(8) 0.0127(2) Uani 1 1 d . . . . .
N3 N 0.61075(10) 0.72699(4) 0.45195(8) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.51805(10) 0.81897(4) 0.48981(8) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.31145(12) 0.80937(5) 0.53104(10) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.21287(12) 0.80546(6) 0.55229(10) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.172650 0.833265 0.564444 0.020 Uiso 1 1 calc R U . . .
C3 C 0.18839(12) 0.75465(6) 0.55165(10) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.128080 0.739940 0.563810 0.020 Uiso 1 1 calc R U . . .
C4 C 0.27094(12) 0.72714(5) 0.52907(9) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.27133(12) 0.67375(5) 0.51836(10) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.34721(12) 0.64762(5) 0.49069(10) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.34575(13) 0.59277(6) 0.47688(11) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.295566 0.568679 0.486137 0.021 Uiso 1 1 calc R U . . .
C8 C 0.42934(13) 0.58191(6) 0.44819(11) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.448194 0.548854 0.432431 0.022 Uiso 1 1 calc R U . . .
C9 C 0.48413(12) 0.62992(5) 0.44611(10) 0.0149(3) Uani 1 1 d . . . . .
C10 C 0.57879(12) 0.63370(5) 0.42432(10) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.63991(12) 0.67914(5) 0.43073(10) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.74279(12) 0.68243(6) 0.41548(10) 0.0167(3) Uani 1 1 d . . . . .
H12 H 0.779931 0.654821 0.399297 0.020 Uiso 1 1 calc R U . . .
C13 C 0.77654(12) 0.73229(6) 0.42856(10) 0.0158(3) Uani 1 1 d . . . . .
H13 H 0.842777 0.746235 0.424583 0.019 Uiso 1 1 calc R U . . .
C14 C 0.69306(12) 0.76028(5) 0.44968(9) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.69452(12) 0.81348(5) 0.46368(10) 0.0136(3) Uani 1 1 d . . . . .
C16 C 0.61071(12) 0.84048(5) 0.48046(10) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.60934(13) 0.89555(6) 0.48972(11) 0.0178(3) Uani 1 1 d . . . . .
H17 H 0.663364 0.919188 0.485167 0.021 Uiso 1 1 calc R U . . .
C18 C 0.51700(13) 0.90746(6) 0.50610(11) 0.0179(3) Uani 1 1 d . . . . .
H18 H 0.493709 0.941043 0.515309 0.022 Uiso 1 1 calc R U . . .
C19 C 0.46043(12) 0.85972(5) 0.50700(10) 0.0142(3) Uani 1 1 d . . . . .
C20 C 0.36389(12) 0.85590(5) 0.52637(10) 0.0146(3) Uani 1 1 d . . . . .
C21 C 0.31672(12) 0.90440(6) 0.54756(11) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.26685(13) 0.94156(6) 0.47983(13) 0.0225(3) Uani 1 1 d . . . . .
H22 H 0.262404 0.935973 0.419221 0.027 Uiso 1 1 calc R U . . .
C23 C 0.22356(14) 0.98678(6) 0.50051(15) 0.0305(4) Uani 1 1 d . . . . .
H23 H 0.189660 1.011927 0.453954 0.037 Uiso 1 1 calc R U . . .
C24 C 0.22960(16) 0.99525(7) 0.58795(17) 0.0374(5) Uani 1 1 d . . . . .
H24 H 0.199687 1.026127 0.601755 0.045 Uiso 1 1 calc R U . . .
C25 C 0.27923(19) 0.95878(8) 0.65573(16) 0.0397(5) Uani 1 1 d . . . . .
H25 H 0.283903 0.964765 0.716293 0.048 Uiso 1 1 calc R U . . .
C26 C 0.32248(16) 0.91327(7) 0.63568(13) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.356028 0.888220 0.682492 0.036 Uiso 1 1 calc R U . . .
C27 C 0.18432(12) 0.64291(5) 0.53663(11) 0.0161(3) Uani 1 1 d . . . . .
C28 C 0.09632(13) 0.61851(6) 0.46521(12) 0.0212(3) Uani 1 1 d . . . . .
H28 H 0.090507 0.621875 0.403780 0.025 Uiso 1 1 calc R U . . .
C29 C 0.01686(14) 0.58920(7) 0.48347(14) 0.0276(4) Uani 1 1 d . . . . .
H29 H -0.042760 0.572534 0.434503 0.033 Uiso 1 1 calc R U . . .
C30 C 0.02444(15) 0.58428(7) 0.57247(14) 0.0291(4) Uani 1 1 d . . . . .
H30 H -0.029543 0.563993 0.584709 0.035 Uiso 1 1 calc R U . . .
C31 C 0.11058(15) 0.60886(7) 0.64391(13) 0.0282(4) Uani 1 1 d . . . . .
H31 H 0.115254 0.605815 0.705074 0.034 Uiso 1 1 calc R U . . .
C32 C 0.19029(14) 0.63803(6) 0.62595(12) 0.0219(3) Uani 1 1 d . . . . .
H32 H 0.249424 0.654795 0.675137 0.026 Uiso 1 1 calc R U . . .
C33 C 0.61409(13) 0.58587(5) 0.39009(11) 0.0170(3) Uani 1 1 d . . . . .
C34 C 0.54656(15) 0.56711(6) 0.30301(12) 0.0245(3) Uani 1 1 d . . . . .
H34 H 0.480196 0.585404 0.265460 0.029 Uiso 1 1 calc R U . . .
C35 C 0.57567(18) 0.52177(7) 0.27067(14) 0.0320(4) Uani 1 1 d . . . . .
H35 H 0.528732 0.508915 0.211550 0.038 Uiso 1 1 calc R U . . .
C36 C 0.67348(17) 0.49529(6) 0.32491(15) 0.0314(4) Uani 1 1 d . . . . .
H36 H 0.693807 0.464512 0.302597 0.038 Uiso 1 1 calc R U . . .
C37 C 0.74092(15) 0.51360(6) 0.41091(15) 0.0292(4) Uani 1 1 d . . . . .
H37 H 0.807867 0.495460 0.447759 0.035 Uiso 1 1 calc R U . . .
C38 C 0.71136(14) 0.55872(6) 0.44422(13) 0.0232(3) Uani 1 1 d . . . . .
H38 H 0.757692 0.570946 0.503975 0.028 Uiso 1 1 calc R U . . .
C39 C 0.79203(12) 0.84365(5) 0.46121(10) 0.0151(3) Uani 1 1 d . . . . .
C40 C 0.80874(13) 0.84834(6) 0.37982(11) 0.0197(3) Uani 1 1 d . . . . .
H40 H 0.757144 0.832425 0.325185 0.024 Uiso 1 1 calc R U . . .
C41 C 0.90025(14) 0.87612(6) 0.37802(13) 0.0239(3) Uani 1 1 d . . . . .
H41 H 0.911182 0.879086 0.322340 0.029 Uiso 1 1 calc R U . . .
C42 C 0.97564(13) 0.89952(6) 0.45758(14) 0.0257(3) Uani 1 1 d . . . . .
H42 H 1.038306 0.918481 0.456421 0.031 Uiso 1 1 calc R U . . .
C43 C 0.95962(13) 0.89525(6) 0.53864(13) 0.0244(3) Uani 1 1 d . . . . .
H43 H 1.011384 0.911318 0.593038 0.029 Uiso 1 1 calc R U . . .
C44 C 0.86795(13) 0.86751(6) 0.54084(11) 0.0195(3) Uani 1 1 d . . . . .
H44 H 0.857118 0.864828 0.596598 0.023 Uiso 1 1 calc R U . . .
C45 C 0.53878(16) 0.73438(7) 0.81313(12) 0.0285(4) Uani 1 1 d . . . . .
H45A H 0.615437 0.749550 0.832227 0.034 Uiso 1 1 calc R U . . .
H45B H 0.531901 0.719280 0.868090 0.034 Uiso 1 1 calc R U . . .
C46 C 0.45070(19) 0.77529(8) 0.77246(14) 0.0381(4) Uani 1 1 d . . . . .
H46A H 0.462377 0.792210 0.721587 0.057 Uiso 1 1 calc R U . . .
H46B H 0.456862 0.800923 0.819722 0.057 Uiso 1 1 calc R U . . .
H46C H 0.375184 0.759542 0.749432 0.057 Uiso 1 1 calc R U . . .
C47 C 0.60450(14) 0.65446(7) 0.77962(12) 0.0275(4) Uani 1 1 d . . . . .
H47A H 0.605520 0.641327 0.838620 0.033 Uiso 1 1 calc R U . . .
H47B H 0.681029 0.667692 0.790524 0.033 Uiso 1 1 calc R U . . .
C48 C 0.57277(17) 0.61184(7) 0.70960(14) 0.0337(4) Uani 1 1 d . . . . .
H48A H 0.495357 0.600274 0.696726 0.051 Uiso 1 1 calc R U . . .
H48B H 0.625348 0.582863 0.733627 0.051 Uiso 1 1 calc R U . . .
H48C H 0.576886 0.624564 0.652759 0.051 Uiso 1 1 calc R U . . .
C49 C 0.35946(15) 0.84112(7) 0.18665(12) 0.0272(4) Uani 1 1 d . . . . .
H49A H 0.282628 0.826298 0.168502 0.033 Uiso 1 1 calc R U . . .
H49B H 0.366347 0.855114 0.130949 0.033 Uiso 1 1 calc R U . . .
C50 C 0.37788(17) 0.88325(7) 0.25607(15) 0.0338(4) Uani 1 1 d . . . . .
H50A H 0.454771 0.897084 0.274744 0.051 Uiso 1 1 calc R U . . .
H50B H 0.368298 0.869299 0.310022 0.051 Uiso 1 1 calc R U . . .
H50C H 0.322616 0.910910 0.228798 0.051 Uiso 1 1 calc R U . . .
C51 C 0.44484(15) 0.76521(7) 0.16036(11) 0.0252(3) Uani 1 1 d . . . . .
H51A H 0.458643 0.783023 0.110489 0.030 Uiso 1 1 calc R U . . .
H51B H 0.370738 0.747393 0.132996 0.030 Uiso 1 1 calc R U . . .
C52 C 0.53704(16) 0.72680(8) 0.20654(12) 0.0305(4) Uani 1 1 d . . . . .
H52A H 0.542262 0.702806 0.160563 0.046 Uiso 1 1 calc R U . . .
H52B H 0.519837 0.707521 0.252643 0.046 Uiso 1 1 calc R U . . .
H52C H 0.609396 0.744932 0.236664 0.046 Uiso 1 1 calc R U . . .
C53 C 0.15215(19) 0.55769(8) 0.24743(14) 0.0367(4) Uani 1 1 d . . . . .
H53A H 0.092533 0.572655 0.191626 0.044 Uiso 1 1 calc R U . . .
H53B H 0.193974 0.586552 0.287567 0.044 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
Al1 O2 1.9163(11) . ?
Al1 O1 1.9268(11) . ?
Al1 N4 1.9934(12) . ?
Al1 N2 1.9975(12) . ?
Al1 N1 2.0118(12) . ?
Al1 N3 2.0137(12) . ?
Cl2 C53 1.768(2) . ?
Cl3 C53 1.750(2) . ?
O1 H1A 0.8112 . ?
O1 H1B 0.8358 . ?
O2 H2A 0.8805 . ?
O2 H2B 0.8090 . ?
O3 C47 1.433(2) . ?
O3 C45 1.437(2) . ?
O4 C49 1.433(2) . ?
O4 C51 1.436(2) . ?
N1 C4 1.3750(17) . ?
N1 C1 1.3766(17) . ?
N2 C6 1.3763(17) . ?
N2 C9 1.3769(18) . ?
N3 C11 1.3747(18) . ?
N3 C14 1.3765(17) . ?
N4 C16 1.3756(17) . ?
N4 C19 1.3775(17) . ?
C1 C20 1.3972(19) . ?
C1 C2 1.4387(19) . ?
C2 C3 1.352(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.4368(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3935(19) . ?
C5 C6 1.3937(19) . ?
C5 C27 1.4938(19) . ?
C6 C7 1.4363(19) . ?
C7 C8 1.353(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4358(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.3946(19) . ?
C10 C11 1.3963(19) . ?
C10 C33 1.4933(19) . ?
C11 C12 1.4387(19) . ?
C12 C13 1.352(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.4407(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3947(19) . ?
C15 C16 1.3960(19) . ?
C15 C39 1.4910(19) . ?
C16 C17 1.4348(19) . ?
C17 C18 1.348(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.4374(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3958(19) . ?
C20 C21 1.4901(19) . ?
C21 C26 1.387(2) . ?
C21 C22 1.393(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.392(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.393(2) . ?
C33 C38 1.393(2) . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.394(2) . ?
C39 C44 1.395(2) . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.497(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.502(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.500(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.497(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 177.94(5) . . ?
O2 Al1 N4 88.34(5) . . ?
O1 Al1 N4 89.76(5) . . ?
O2 Al1 N2 90.73(5) . . ?
O1 Al1 N2 91.18(5) . . ?
N4 Al1 N2 179.03(6) . . ?
O2 Al1 N1 90.54(5) . . ?
O1 Al1 N1 90.26(5) . . ?
N4 Al1 N1 90.41(5) . . ?
N2 Al1 N1 89.33(5) . . ?
O2 Al1 N3 91.01(5) . . ?
O1 Al1 N3 88.20(5) . . ?
N4 Al1 N3 89.97(5) . . ?
N2 Al1 N3 90.32(5) . . ?
N1 Al1 N3 178.42(5) . . ?
Al1 O1 H1A 117.0 . . ?
Al1 O1 H1B 120.1 . . ?
H1A O1 H1B 107.3 . . ?
Al1 O2 H2A 122.1 . . ?
Al1 O2 H2B 123.6 . . ?
H2A O2 H2B 104.7 . . ?
C47 O3 C45 111.68(13) . . ?
C49 O4 C51 111.26(13) . . ?
C4 N1 C1 105.47(11) . . ?
C4 N1 Al1 127.72(9) . . ?
C1 N1 Al1 126.80(9) . . ?
C6 N2 C9 105.42(11) . . ?
C6 N2 Al1 127.87(9) . . ?
C9 N2 Al1 126.70(9) . . ?
C11 N3 C14 105.72(11) . . ?
C11 N3 Al1 127.05(9) . . ?
C14 N3 Al1 127.22(9) . . ?
C16 N4 C19 105.54(11) . . ?
C16 N4 Al1 127.35(9) . . ?
C19 N4 Al1 127.11(9) . . ?
N1 C1 C20 125.55(12) . . ?
N1 C1 C2 110.27(12) . . ?
C20 C1 C2 124.18(13) . . ?
C3 C2 C1 106.91(12) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.95(12) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.43(13) . . ?
N1 C4 C3 110.39(12) . . ?
C5 C4 C3 124.14(13) . . ?
C4 C5 C6 123.86(13) . . ?
C4 C5 C27 117.89(12) . . ?
C6 C5 C27 118.24(12) . . ?
N2 C6 C5 125.68(13) . . ?
N2 C6 C7 110.27(12) . . ?
C5 C6 C7 124.05(13) . . ?
C8 C7 C6 107.03(13) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.88(13) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 126.11(13) . . ?
N2 C9 C8 110.37(12) . . ?
C10 C9 C8 123.43(13) . . ?
C9 C10 C11 124.23(13) . . ?
C9 C10 C33 116.93(12) . . ?
C11 C10 C33 118.82(12) . . ?
N3 C11 C10 125.27(13) . . ?
N3 C11 C12 110.25(12) . . ?
C10 C11 C12 124.48(13) . . ?
C13 C12 C11 106.93(13) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 107.04(12) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 125.21(12) . . ?
N3 C14 C13 110.03(12) . . ?
C15 C14 C13 124.75(13) . . ?
C14 C15 C16 124.23(13) . . ?
C14 C15 C39 118.16(12) . . ?
C16 C15 C39 117.61(12) . . ?
N4 C16 C15 125.80(13) . . ?
N4 C16 C17 110.20(12) . . ?
C15 C16 C17 124.00(13) . . ?
C18 C17 C16 107.14(13) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.04(13) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.77(13) . . ?
N4 C19 C18 110.07(12) . . ?
C20 C19 C18 124.11(13) . . ?
C19 C20 C1 124.25(13) . . ?
C19 C20 C21 117.85(12) . . ?
C1 C20 C21 117.84(12) . . ?
C26 C21 C22 118.98(15) . . ?
C26 C21 C20 120.18(14) . . ?
C22 C21 C20 120.84(14) . . ?
C23 C22 C21 120.33(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.31(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.87(16) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.29(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.22(18) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C27 C28 118.87(14) . . ?
C32 C27 C5 120.20(14) . . ?
C28 C27 C5 120.93(13) . . ?
C29 C28 C27 120.30(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.22(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.08(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.84(16) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.69(16) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C38 119.13(14) . . ?
C34 C33 C10 119.29(14) . . ?
C38 C33 C10 121.56(14) . . ?
C35 C34 C33 120.42(17) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.93(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.08(16) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.25(17) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.18(17) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 119.19(14) . . ?
C40 C39 C15 120.71(13) . . ?
C44 C39 C15 120.10(13) . . ?
C41 C40 C39 120.51(15) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 119.94(16) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.02(14) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.30(15) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.03(15) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
O3 C45 C46 108.70(14) . . ?
O3 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O3 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 108.36(14) . . ?
O3 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O3 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C49 C50 108.10(14) . . ?
O4 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O4 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C51 C52 108.67(13) . . ?
O4 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O4 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl3 C53 Cl2 111.86(11) . . ?
Cl3 C53 H53A 109.2 . . ?
Cl2 C53 H53A 109.2 . . ?
Cl3 C53 H53B 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 179.29(14) . . . . ?
Al1 N1 C1 C20 -1.2(2) . . . . ?
C4 N1 C1 C2 -0.65(16) . . . . ?
Al1 N1 C1 C2 178.89(10) . . . . ?
N1 C1 C2 C3 0.80(17) . . . . ?
C20 C1 C2 C3 -179.14(14) . . . . ?
C1 C2 C3 C4 -0.60(17) . . . . ?
C1 N1 C4 C5 177.94(14) . . . . ?
Al1 N1 C4 C5 -1.6(2) . . . . ?
C1 N1 C4 C3 0.27(16) . . . . ?
Al1 N1 C4 C3 -179.26(10) . . . . ?
C2 C3 C4 N1 0.22(17) . . . . ?
C2 C3 C4 C5 -177.49(14) . . . . ?
N1 C4 C5 C6 -1.7(2) . . . . ?
C3 C4 C5 C6 175.71(14) . . . . ?
N1 C4 C5 C27 179.06(13) . . . . ?
C3 C4 C5 C27 -3.6(2) . . . . ?
C9 N2 C6 C5 -178.71(14) . . . . ?
Al1 N2 C6 C5 0.7(2) . . . . ?
C9 N2 C6 C7 1.43(16) . . . . ?
Al1 N2 C6 C7 -179.12(10) . . . . ?
C4 C5 C6 N2 2.1(2) . . . . ?
C27 C5 C6 N2 -178.61(13) . . . . ?
C4 C5 C6 C7 -178.04(14) . . . . ?
C27 C5 C6 C7 1.2(2) . . . . ?
N2 C6 C7 C8 -1.69(18) . . . . ?
C5 C6 C7 C8 178.45(14) . . . . ?
C6 C7 C8 C9 1.19(17) . . . . ?
C6 N2 C9 C10 -177.49(14) . . . . ?
Al1 N2 C9 C10 3.0(2) . . . . ?
C6 N2 C9 C8 -0.67(16) . . . . ?
Al1 N2 C9 C8 179.87(10) . . . . ?
C7 C8 C9 N2 -0.36(18) . . . . ?
C7 C8 C9 C10 176.56(14) . . . . ?
N2 C9 C10 C11 3.0(2) . . . . ?
C8 C9 C10 C11 -173.38(14) . . . . ?
N2 C9 C10 C33 -175.56(14) . . . . ?
C8 C9 C10 C33 8.0(2) . . . . ?
C14 N3 C11 C10 -179.34(14) . . . . ?
Al1 N3 C11 C10 1.7(2) . . . . ?
C14 N3 C11 C12 0.39(16) . . . . ?
Al1 N3 C11 C12 -178.56(10) . . . . ?
C9 C10 C11 N3 -5.5(2) . . . . ?
C33 C10 C11 N3 173.05(14) . . . . ?
C9 C10 C11 C12 174.77(14) . . . . ?
C33 C10 C11 C12 -6.6(2) . . . . ?
N3 C11 C12 C13 0.69(17) . . . . ?
C10 C11 C12 C13 -179.58(14) . . . . ?
C11 C12 C13 C14 -1.42(17) . . . . ?
C11 N3 C14 C15 177.39(14) . . . . ?
Al1 N3 C14 C15 -3.7(2) . . . . ?
C11 N3 C14 C13 -1.28(15) . . . . ?
Al1 N3 C14 C13 177.67(10) . . . . ?
C12 C13 C14 N3 1.74(17) . . . . ?
C12 C13 C14 C15 -176.94(14) . . . . ?
N3 C14 C15 C16 -1.2(2) . . . . ?
C13 C14 C15 C16 177.30(14) . . . . ?
N3 C14 C15 C39 178.43(13) . . . . ?
C13 C14 C15 C39 -3.1(2) . . . . ?
C19 N4 C16 C15 179.03(14) . . . . ?
Al1 N4 C16 C15 0.0(2) . . . . ?
C19 N4 C16 C17 -1.43(16) . . . . ?
Al1 N4 C16 C17 179.59(10) . . . . ?
C14 C15 C16 N4 3.1(2) . . . . ?
C39 C15 C16 N4 -176.51(13) . . . . ?
C14 C15 C16 C17 -176.38(14) . . . . ?
C39 C15 C16 C17 4.0(2) . . . . ?
N4 C16 C17 C18 0.94(17) . . . . ?
C15 C16 C17 C18 -179.51(14) . . . . ?
C16 C17 C18 C19 -0.05(17) . . . . ?
C16 N4 C19 C20 -176.15(14) . . . . ?
Al1 N4 C19 C20 2.8(2) . . . . ?
C16 N4 C19 C18 1.39(16) . . . . ?
Al1 N4 C19 C18 -179.62(10) . . . . ?
C17 C18 C19 N4 -0.85(17) . . . . ?
C17 C18 C19 C20 176.74(14) . . . . ?
N4 C19 C20 C1 0.0(2) . . . . ?
C18 C19 C20 C1 -177.23(14) . . . . ?
N4 C19 C20 C21 177.12(14) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
N1 C1 C20 C19 -0.8(2) . . . . ?
C2 C1 C20 C19 179.09(14) . . . . ?
N1 C1 C20 C21 -177.99(14) . . . . ?
C2 C1 C20 C21 1.9(2) . . . . ?
C19 C20 C21 C26 -111.38(17) . . . . ?
C1 C20 C21 C26 66.0(2) . . . . ?
C19 C20 C21 C22 68.29(19) . . . . ?
C1 C20 C21 C22 -114.37(16) . . . . ?
C26 C21 C22 C23 0.0(2) . . . . ?
C20 C21 C22 C23 -179.71(14) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
C20 C21 C26 C25 179.48(17) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C4 C5 C27 C32 -69.50(19) . . . . ?
C6 C5 C27 C32 111.18(16) . . . . ?
C4 C5 C27 C28 110.67(16) . . . . ?
C6 C5 C27 C28 -68.65(19) . . . . ?
C32 C27 C28 C29 -0.9(2) . . . . ?
C5 C27 C28 C29 178.96(14) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C27 0.1(3) . . . . ?
C28 C27 C32 C31 0.7(2) . . . . ?
C5 C27 C32 C31 -179.16(15) . . . . ?
C9 C10 C33 C34 70.28(19) . . . . ?
C11 C10 C33 C34 -108.40(17) . . . . ?
C9 C10 C33 C38 -107.88(17) . . . . ?
C11 C10 C33 C38 73.43(19) . . . . ?
C38 C33 C34 C35 0.2(2) . . . . ?
C10 C33 C34 C35 -177.99(15) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C34 C33 C38 C37 0.6(2) . . . . ?
C10 C33 C38 C37 178.78(14) . . . . ?
C36 C37 C38 C33 -0.8(2) . . . . ?
C14 C15 C39 C40 66.31(19) . . . . ?
C16 C15 C39 C40 -114.05(16) . . . . ?
C14 C15 C39 C44 -113.58(16) . . . . ?
C16 C15 C39 C44 66.07(19) . . . . ?
C44 C39 C40 C41 0.4(2) . . . . ?
C15 C39 C40 C41 -179.45(14) . . . . ?
C39 C40 C41 C42 -0.1(2) . . . . ?
C40 C41 C42 C43 -0.1(2) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C42 C43 C44 C39 0.3(2) . . . . ?
C40 C39 C44 C43 -0.5(2) . . . . ?
C15 C39 C44 C43 179.37(14) . . . . ?
C47 O3 C45 C46 179.88(15) . . . . ?
C45 O3 C47 C48 172.68(14) . . . . ?
C51 O4 C49 C50 -169.26(14) . . . . ?
C49 O4 C51 C52 177.81(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O3 0.81 1.91 2.6986(15) 164.4 . yes
O2 H2A O4 0.88 1.85 2.7254(15) 173.2 . yes
O2 H2B Cl1 0.81 2.16 2.9602(11) 171.8 . yes
O1 H1B Cl1 0.84 2.18 3.0130(11) 175.8 4_676 yes

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_mz_nk_alh7_hulla_a
_database_code_depnum_ccdc_archive 'CCDC 2386191'
loop_
_audit_author_name
_audit_author_address
'Martin Zabransky'
;Charles University
Czech Republic
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'bis(diethylether)-(meso-tetraphenylporphyrinato)aluminium(III) complex'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Al N4 O2'
_chemical_formula_sum            'C52 H48 Al N4 O2'
_chemical_formula_weight         787.92

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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

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

_cell_length_a                   14.4907(3)
_cell_length_b                   14.4907(3)
_cell_length_c                   9.9423(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2087.69(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.4840
_cell_measurement_theta_max      28.2673

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   0.695
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            35401
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2390
_reflns_number_gt                2275
_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 Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.1782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2390
_refine_ls_number_parameters     140
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.115
_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
Al1 Al 0.250000 0.250000 0.750000 0.01251(16) Uani 1 4 d S T P A .
O1 O 0.250000 0.250000 0.54501(12) 0.0170(3) Uani 1 2 d DS T P . .
N1 N 0.30695(6) 0.37490(7) 0.75120(10) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.40027(8) 0.39633(8) 0.74691(12) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.41366(8) 0.49266(8) 0.76890(13) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.471139 0.524137 0.771283 0.022 Uiso 1 1 calc R U . . .
C3 C 0.32873(8) 0.53109(8) 0.78584(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.315907 0.594177 0.803924 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26259(8) 0.45881(8) 0.77134(12) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.16718(8) 0.47189(8) 0.77079(12) 0.0157(2) Uani 1 1 d . . . . .
C6 C 0.13037(8) 0.56741(8) 0.78782(13) 0.0166(2) Uani 1 1 d . . . . .
C7 C 0.08259(9) 0.59089(8) 0.90429(13) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.073553 0.545866 0.972484 0.026 Uiso 1 1 calc R U . . .
C8 C 0.04798(9) 0.67943(9) 0.92189(15) 0.0262(3) Uani 1 1 d . . . . .
H8 H 0.014963 0.694503 1.001464 0.031 Uiso 1 1 calc R U . . .
C9 C 0.06150(9) 0.74564(9) 0.82385(16) 0.0265(3) Uani 1 1 d . . . . .
H9 H 0.038128 0.806298 0.836252 0.032 Uiso 1 1 calc R U . . .
C10 C 0.10906(9) 0.72353(9) 0.70769(16) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.118392 0.769019 0.640242 0.032 Uiso 1 1 calc R U . . .
C11 C 0.14323(9) 0.63473(9) 0.68957(14) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.175655 0.619822 0.609418 0.027 Uiso 1 1 calc R U . . .
C12A C 0.28315(12) 0.17276(12) 0.46879(18) 0.0209(5) Uani 0.699(4) 1 d D U P A
1
H12A H 0.237784 0.159021 0.397080 0.025 Uiso 0.699(4) 1 calc R U P A 1
H12B H 0.285711 0.118354 0.528911 0.025 Uiso 0.699(4) 1 calc R U P A 1
C12B C 0.3323(3) 0.2601(3) 0.4554(4) 0.0197(10) Uiso 0.301(4) 1 d D U P A 2
H12C H 0.313447 0.298473 0.377699 0.024 Uiso 0.301(4) 1 calc R U P A 2
H12D H 0.379343 0.295755 0.505639 0.024 Uiso 0.301(4) 1 calc R U P A 2
C13 C 0.37404(11) 0.18457(13) 0.40635(16) 0.0394(4) Uani 1 1 d D U . . .
H13A H 0.372366 0.237387 0.344824 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13B H 0.390150 0.128665 0.356105 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13C H 0.420349 0.195570 0.476367 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13D H 0.332043 0.152586 0.344734 0.059 Uiso 0.301(4) 1 calc R U P A 2
H13E H 0.390453 0.143295 0.480668 0.059 Uiso 0.301(4) 1 calc R U P A 2
H13F H 0.430059 0.202672 0.357838 0.059 Uiso 0.301(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9892(10) 2 ?
Al1 N1 1.9892(10) 8_657 ?
Al1 N1 1.9892(10) 7_567 ?
Al1 N1 1.9893(10) . ?
Al1 O1 2.0381(12) . ?
Al1 O1 2.0381(12) 7_567 ?
O1 C12A 1.4345(18) 2 ?
O1 C12A 1.4345(18) . ?
O1 C12B 1.496(4) 2 ?
O1 C12B 1.496(4) . ?
N1 C1 1.3880(14) . ?
N1 C4 1.3898(14) . ?
C1 C5 1.3982(16) 7_567 ?
C1 C2 1.4262(16) . ?
C2 C3 1.3612(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4271(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3955(16) . ?
C5 C6 1.4929(15) . ?
C6 C7 1.3914(17) . ?
C6 C11 1.3930(17) . ?
C7 C8 1.3887(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3906(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12A C13 1.466(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C13 1.342(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 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
N1 Al1 N1 90.002(1) 2 8_657 ?
N1 Al1 N1 90.0 2 7_567 ?
N1 Al1 N1 179.31(6) 8_657 7_567 ?
N1 Al1 N1 179.31(6) 2 . ?
N1 Al1 N1 90.002(1) 8_657 . ?
N1 Al1 N1 90.002(1) 7_567 . ?
N1 Al1 O1 90.34(3) 2 . ?
N1 Al1 O1 89.66(3) 8_657 . ?
N1 Al1 O1 89.66(3) 7_567 . ?
N1 Al1 O1 90.34(3) . . ?
N1 Al1 O1 89.66(3) 2 7_567 ?
N1 Al1 O1 90.34(3) 8_657 7_567 ?
N1 Al1 O1 90.34(3) 7_567 7_567 ?
N1 Al1 O1 89.66(3) . 7_567 ?
O1 Al1 O1 180.0 . 7_567 ?
C12A O1 C12A 116.23(17) 2 . ?
C12A O1 C12B 59.67(17) 2 2 ?
C12A O1 C12B 82.87(18) . 2 ?
C12B O1 C12B 106.9(3) 2 . ?
C12A O1 Al1 121.89(9) 2 . ?
C12A O1 Al1 121.89(9) . . ?
C12B O1 Al1 126.55(16) 2 . ?
C12B O1 Al1 126.55(16) . . ?
C1 N1 C4 105.04(9) . . ?
C1 N1 Al1 127.41(8) . . ?
C4 N1 Al1 127.22(8) . . ?
N1 C1 C5 125.44(10) . 7_567 ?
N1 C1 C2 110.29(10) . . ?
C5 C1 C2 124.23(11) 7_567 . ?
C3 C2 C1 107.25(10) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.12(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.21(10) . . ?
N1 C4 C3 110.24(10) . . ?
C5 C4 C3 124.47(11) . . ?
C4 C5 C1 123.48(11) . 8_657 ?
C4 C5 C6 118.65(10) . . ?
C1 C5 C6 117.86(10) 8_657 . ?
C7 C6 C11 118.62(11) . . ?
C7 C6 C5 119.92(11) . . ?
C11 C6 C5 121.46(11) . . ?
C8 C7 C6 120.70(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.10(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.94(12) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.01(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.63(12) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
O1 C12A C13 115.68(14) . . ?
O1 C12A H12A 108.4 . . ?
C13 C12A H12A 108.4 . . ?
O1 C12A H12B 108.4 . . ?
C13 C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
C13 C12B O1 119.7(3) . . ?
C13 C12B H12C 107.4 . . ?
O1 C12B H12C 107.4 . . ?
C13 C12B H12D 107.4 . . ?
O1 C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
C12A C13 H13A 109.5 . . ?
C12A C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12A C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12B C13 H13D 109.5 . . ?
C12B C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C12B C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 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
C4 N1 C1 C5 179.52(11) . . . 7_567 ?
Al1 N1 C1 C5 5.85(17) . . . 7_567 ?
C4 N1 C1 C2 1.97(13) . . . . ?
Al1 N1 C1 C2 -171.71(8) . . . . ?
N1 C1 C2 C3 -0.43(14) . . . . ?
C5 C1 C2 C3 -178.02(12) 7_567 . . . ?
C1 C2 C3 C4 -1.27(14) . . . . ?
C1 N1 C4 C5 174.23(11) . . . . ?
Al1 N1 C4 C5 -12.09(17) . . . . ?
C1 N1 C4 C3 -2.76(13) . . . . ?
Al1 N1 C4 C3 170.93(8) . . . . ?
C2 C3 C4 N1 2.58(14) . . . . ?
C2 C3 C4 C5 -174.44(12) . . . . ?
N1 C4 C5 C1 1.79(19) . . . 8_657 ?
C3 C4 C5 C1 178.36(12) . . . 8_657 ?
N1 C4 C5 C6 -177.23(11) . . . . ?
C3 C4 C5 C6 -0.66(18) . . . . ?
C4 C5 C6 C7 -111.91(13) . . . . ?
C1 C5 C6 C7 69.02(15) 8_657 . . . ?
C4 C5 C6 C11 67.63(16) . . . . ?
C1 C5 C6 C11 -111.45(13) 8_657 . . . ?
C11 C6 C7 C8 0.37(19) . . . . ?
C5 C6 C7 C8 179.92(11) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C6 -0.2(2) . . . . ?
C7 C6 C11 C10 0.05(19) . . . . ?
C5 C6 C11 C10 -179.49(12) . . . . ?
C12A O1 C12A C13 75.27(14) 2 . . . ?
Al1 O1 C12A C13 -104.73(14) . . . . ?
C12B O1 C12B C13 -84.4(3) 2 . . . ?
Al1 O1 C12B C13 95.6(3) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_mz_nkc_hulla_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357274'
loop_
_audit_author_name
_audit_author_address
'Martin Zabransky'
;Charles University
Czech Republic
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'diaqua-(meso-tetraphenylporphyrinaluminium(III) chloride-2,4,6-collidine-dichloromethane (1:1:2)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Al N4 O2, C8 H11 N, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C54 H47 Al Cl5 N5 O2'
_chemical_formula_weight         1002.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.4603(5)
_cell_length_b                   14.4286(5)
_cell_length_c                   14.8360(5)
_cell_angle_alpha                65.6460(10)
_cell_angle_beta                 68.3900(10)
_cell_angle_gamma                83.6570(10)
_cell_volume                     2437.53(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9619
_cell_measurement_theta_min      2.6704
_cell_measurement_theta_max      27.4455

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   0.717
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            92637
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         27.461
_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             11148
_reflns_number_gt                10178
_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 Instrument Service v8.5.0.27 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.4623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11148
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Al1 Al 0.49176(3) 0.49873(3) 0.75771(3) 0.01047(9) Uani 1 1 d . . . . .
O1 O 0.49342(9) 0.50016(8) 0.88879(8) 0.0155(2) Uani 1 1 d . . . . .
H1A H 0.452093 0.533456 0.920396 0.023 Uiso 1 1 d R U . . .
H1B H 0.539194 0.478256 0.912396 0.023 Uiso 1 1 d R U . . .
O2 O 0.49093(9) 0.49579(8) 0.63230(8) 0.0167(2) Uani 1 1 d . . . . .
H2A H 0.474074 0.547053 0.579371 0.025 Uiso 1 1 d R U . . .
H2B H 0.513373 0.449352 0.606271 0.025 Uiso 1 1 d R U . . .
Cl1 Cl 0.42094(5) 0.65202(4) 0.46762(4) 0.03613(13) Uani 1 1 d . . . . .
N1 N 0.46290(10) 0.64666(9) 0.70723(10) 0.0124(2) Uani 1 1 d . . . . .
N2 N 0.33407(10) 0.46473(9) 0.82955(10) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.52057(10) 0.35120(9) 0.80991(10) 0.0120(2) Uani 1 1 d . . . . .
N4 N 0.64968(10) 0.53204(9) 0.69391(10) 0.0120(2) Uani 1 1 d . . . . .
N5 N 0.34840(11) 0.59323(11) 1.01627(11) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.53722(12) 0.72738(11) 0.65435(12) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.48513(13) 0.82210(12) 0.62531(13) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.518367 0.888554 0.590461 0.022 Uiso 1 1 calc R U . . .
C3 C 0.37975(13) 0.79849(12) 0.65710(13) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.325464 0.845198 0.646252 0.023 Uiso 1 1 calc R U . . .
C4 C 0.36543(12) 0.68949(11) 0.71033(12) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.26658(12) 0.63626(11) 0.76181(12) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.25292(12) 0.53103(11) 0.82141(12) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.15082(12) 0.47709(12) 0.88715(13) 0.0175(3) Uani 1 1 d . . . . .
H7 H 0.082583 0.505534 0.895402 0.021 Uiso 1 1 calc R U . . .
C8 C 0.17045(12) 0.37797(12) 0.93510(13) 0.0179(3) Uani 1 1 d . . . . .
H8 H 0.118611 0.324005 0.984389 0.021 Uiso 1 1 calc R U . . .
C9 C 0.28451(12) 0.36994(11) 0.89727(12) 0.0146(3) Uani 1 1 d . . . . .
C10 C 0.33652(12) 0.27859(11) 0.92263(12) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.44690(12) 0.27082(11) 0.87844(12) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.49897(13) 0.17606(12) 0.89265(13) 0.0184(3) Uani 1 1 d . . . . .
H12 H 0.466181 0.109772 0.936906 0.022 Uiso 1 1 calc R U . . .
C13 C 0.60344(13) 0.19903(11) 0.83116(13) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.657737 0.151880 0.823557 0.021 Uiso 1 1 calc R U . . .
C14 C 0.61691(12) 0.30816(11) 0.77947(11) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.71535(12) 0.36122(11) 0.71187(11) 0.0133(3) Uani 1 1 d . . . . .
C16 C 0.73020(12) 0.46665(11) 0.67594(11) 0.0129(3) Uani 1 1 d . . . . .
C17 C 0.83167(12) 0.52301(12) 0.61448(12) 0.0166(3) Uani 1 1 d . . . . .
H17 H 0.899174 0.495929 0.590562 0.020 Uiso 1 1 calc R U . . .
C18 C 0.81265(12) 0.62177(12) 0.59728(12) 0.0165(3) Uani 1 1 d . . . . .
H18 H 0.864578 0.676829 0.561133 0.020 Uiso 1 1 calc R U . . .
C19 C 0.69929(12) 0.62770(11) 0.64389(11) 0.0132(3) Uani 1 1 d . . . . .
C20 C 0.64768(12) 0.71973(11) 0.62830(12) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.71585(12) 0.81631(11) 0.57215(12) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.72870(13) 0.87918(12) 0.46731(13) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.695134 0.859710 0.431109 0.023 Uiso 1 1 calc R U . . .
C23 C 0.79007(13) 0.96997(12) 0.41526(14) 0.0221(3) Uani 1 1 d . . . . .
H23 H 0.798229 1.012199 0.343852 0.026 Uiso 1 1 calc R U . . .
C24 C 0.83936(13) 0.99901(12) 0.46725(14) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.880110 1.061775 0.432108 0.027 Uiso 1 1 calc R U . . .
C25 C 0.82907(14) 0.93613(13) 0.57095(14) 0.0231(3) Uani 1 1 d . . . . .
H25 H 0.864294 0.955100 0.606201 0.028 Uiso 1 1 calc R U . . .
C26 C 0.76707(13) 0.84515(12) 0.62342(13) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.759767 0.802637 0.694546 0.023 Uiso 1 1 calc R U . . .
C27 C 0.16803(12) 0.69377(11) 0.75578(12) 0.0147(3) Uani 1 1 d . . . . .
C28 C 0.11215(13) 0.68128(13) 0.69875(14) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.139659 0.640182 0.659636 0.026 Uiso 1 1 calc R U . . .
C29 C 0.01635(14) 0.72852(13) 0.69865(15) 0.0246(4) Uani 1 1 d . . . . .
H29 H -0.021779 0.718844 0.660330 0.030 Uiso 1 1 calc R U . . .
C30 C -0.02339(13) 0.78939(13) 0.75407(14) 0.0237(4) Uani 1 1 d . . . . .
H30 H -0.089671 0.820331 0.755242 0.028 Uiso 1 1 calc R U . . .
C31 C 0.03315(14) 0.80539(14) 0.80788(13) 0.0242(4) Uani 1 1 d . . . . .
H31 H 0.006883 0.849114 0.844121 0.029 Uiso 1 1 calc R U . . .
C32 C 0.12863(13) 0.75749(13) 0.80905(13) 0.0199(3) Uani 1 1 d . . . . .
H32 H 0.167063 0.768410 0.846477 0.024 Uiso 1 1 calc R U . . .
C33 C 0.27114(12) 0.18132(11) 0.99609(13) 0.0176(3) Uani 1 1 d . . . . .
C34 C 0.20479(14) 0.14328(13) 0.96487(15) 0.0242(3) Uani 1 1 d . . . . .
H34 H 0.197552 0.181206 0.898099 0.029 Uiso 1 1 calc R U . . .
C35 C 0.14891(15) 0.04962(14) 1.03138(17) 0.0318(4) Uani 1 1 d . . . . .
H35 H 0.104023 0.023699 1.009605 0.038 Uiso 1 1 calc R U . . .
C36 C 0.15864(16) -0.00577(13) 1.12909(16) 0.0327(4) Uani 1 1 d . . . . .
H36 H 0.120561 -0.069618 1.174188 0.039 Uiso 1 1 calc R U . . .
C37 C 0.22355(15) 0.03179(13) 1.16084(15) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.229682 -0.006007 1.228122 0.035 Uiso 1 1 calc R U . . .
C38 C 0.28009(14) 0.12475(13) 1.09482(13) 0.0228(3) Uani 1 1 d . . . . .
H38 H 0.325111 0.149967 1.117007 0.027 Uiso 1 1 calc R U . . .
C39 C 0.80695(12) 0.30169(11) 0.67459(12) 0.0146(3) Uani 1 1 d . . . . .
C40 C 0.79775(13) 0.24720(12) 0.61866(13) 0.0188(3) Uani 1 1 d . . . . .
H40 H 0.733709 0.248392 0.605296 0.023 Uiso 1 1 calc R U . . .
C41 C 0.88194(14) 0.19144(12) 0.58268(13) 0.0234(4) Uani 1 1 d . . . . .
H41 H 0.875105 0.154515 0.544865 0.028 Uiso 1 1 calc R U . . .
C42 C 0.97546(14) 0.18910(12) 0.60128(14) 0.0247(4) Uani 1 1 d . . . . .
H42 H 1.032520 0.150285 0.576825 0.030 Uiso 1 1 calc R U . . .
C43 C 0.98610(13) 0.24347(12) 0.65572(14) 0.0224(3) Uani 1 1 d . . . . .
H43 H 1.050780 0.242613 0.667893 0.027 Uiso 1 1 calc R U . . .
C44 C 0.90214(13) 0.29918(12) 0.69243(12) 0.0176(3) Uani 1 1 d . . . . .
H44 H 0.909604 0.335972 0.730116 0.021 Uiso 1 1 calc R U . . .
C45 C 0.35600(14) 0.69592(13) 0.97616(13) 0.0198(3) Uani 1 1 d . . . . .
C46 C 0.26604(15) 0.75279(14) 0.99357(14) 0.0246(4) Uani 1 1 d . . . . .
H46 H 0.273672 0.824921 0.965903 0.030 Uiso 1 1 calc R U . . .
C47 C 0.16515(14) 0.70449(15) 1.05125(14) 0.0260(4) Uani 1 1 d . . . . .
C48 C 0.15835(14) 0.59922(15) 1.09163(14) 0.0243(4) Uani 1 1 d . . . . .
H48 H 0.090493 0.563688 1.131606 0.029 Uiso 1 1 calc R U . . .
C49 C 0.25090(13) 0.54526(13) 1.07374(13) 0.0195(3) Uani 1 1 d . . . . .
C50 C 0.46629(15) 0.74504(14) 0.91182(15) 0.0268(4) Uani 1 1 d . . . . .
H50A H 0.463099 0.818652 0.892614 0.040 Uiso 1 1 calc R U . . .
H50B H 0.495078 0.731991 0.847329 0.040 Uiso 1 1 calc R U . . .
H50C H 0.512771 0.716590 0.953456 0.040 Uiso 1 1 calc R U . . .
C51 C 0.06602(17) 0.76483(18) 1.06811(17) 0.0380(5) Uani 1 1 d . . . . .
H51A H 0.074675 0.813325 1.095720 0.057 Uiso 1 1 calc R U . . .
H51B H 0.003891 0.718346 1.118987 0.057 Uiso 1 1 calc R U . . .
H51C H 0.055138 0.801996 1.000587 0.057 Uiso 1 1 calc R U . . .
C52 C 0.24759(15) 0.43133(14) 1.11790(14) 0.0256(4) Uani 1 1 d . . . . .
H52A H 0.173283 0.405148 1.146965 0.038 Uiso 1 1 calc R U . . .
H52B H 0.277761 0.405413 1.174167 0.038 Uiso 1 1 calc R U . . .
H52C H 0.289540 0.408826 1.061481 0.038 Uiso 1 1 calc R U . . .
C53 C 0.52202(18) 0.88968(17) 0.3184(2) 0.0413(5) Uani 1 1 d . . . . .
H53A H 0.514218 0.843307 0.287155 0.050 Uiso 1 1 calc R U . . .
H53B H 0.528923 0.847453 0.387748 0.050 Uiso 1 1 calc R U . . .
Cl2 Cl 0.63930(5) 0.96920(5) 0.23399(5) 0.05648(17) Uani 1 1 d . . . . .
Cl3 Cl 0.40758(5) 0.96049(5) 0.33742(7) 0.05970(19) Uani 1 1 d . . . . .
C54 C 0.25341(19) 0.4248(2) 0.6155(2) 0.0482(6) Uani 1 1 d . . . . .
H54A H 0.289968 0.450848 0.537690 0.058 Uiso 1 1 calc R U . . .
H54B H 0.289515 0.457467 0.642979 0.058 Uiso 1 1 calc R U . . .
Cl4 Cl 0.11854(5) 0.45767(4) 0.64507(5) 0.04238(13) Uani 1 1 d . . . . .
Cl5 Cl 0.26436(6) 0.29222(5) 0.67146(6) 0.05678(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8827(11) . ?
Al1 O1 1.9617(11) . ?
Al1 N3 1.9902(13) . ?
Al1 N1 1.9950(13) . ?
Al1 N4 2.0034(13) . ?
Al1 N2 2.0036(13) . ?
O1 H1A 0.8335 . ?
O1 H1B 0.7917 . ?
O2 H2A 0.9112 . ?
O2 H2B 0.8786 . ?
N1 C1 1.3779(19) . ?
N1 C4 1.3803(19) . ?
N2 C6 1.3761(19) . ?
N2 C9 1.3782(19) . ?
N3 C14 1.3759(19) . ?
N3 C11 1.3788(19) . ?
N4 C19 1.3769(18) . ?
N4 C16 1.3801(18) . ?
N5 C49 1.348(2) . ?
N5 C45 1.350(2) . ?
C1 C20 1.396(2) . ?
C1 C2 1.439(2) . ?
C2 C3 1.353(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C5 C6 1.398(2) . ?
C5 C27 1.496(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.355(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C10 C11 1.399(2) . ?
C10 C33 1.496(2) . ?
C11 C12 1.437(2) . ?
C12 C13 1.352(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.437(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(2) . ?
C15 C16 1.399(2) . ?
C15 C39 1.490(2) . ?
C16 C17 1.440(2) . ?
C17 C18 1.352(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(2) . ?
C20 C21 1.497(2) . ?
C21 C26 1.392(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.391(2) . ?
C27 C28 1.392(2) . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 C38 1.396(2) . ?
C34 C35 1.394(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.395(2) . ?
C39 C40 1.399(2) . ?
C40 C41 1.387(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.390(2) . ?
C45 C50 1.499(2) . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 C51 1.509(2) . ?
C48 C49 1.393(2) . ?
C48 H48 0.9500 . ?
C49 C52 1.497(2) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Cl3 1.751(2) . ?
C53 Cl2 1.771(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl5 1.757(3) . ?
C54 Cl4 1.763(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 179.29(5) . . ?
O2 Al1 N3 90.05(5) . . ?
O1 Al1 N3 89.26(5) . . ?
O2 Al1 N1 90.75(5) . . ?
O1 Al1 N1 89.94(5) . . ?
N3 Al1 N1 179.20(6) . . ?
O2 Al1 N4 91.49(5) . . ?
O1 Al1 N4 88.33(5) . . ?
N3 Al1 N4 89.36(5) . . ?
N1 Al1 N4 90.62(5) . . ?
O2 Al1 N2 91.82(5) . . ?
O1 Al1 N2 88.35(5) . . ?
N3 Al1 N2 90.30(5) . . ?
N1 Al1 N2 89.68(5) . . ?
N4 Al1 N2 176.66(5) . . ?
Al1 O1 H1A 123.6 . . ?
Al1 O1 H1B 124.6 . . ?
H1A O1 H1B 110.9 . . ?
Al1 O2 H2A 127.2 . . ?
Al1 O2 H2B 129.8 . . ?
H2A O2 H2B 102.7 . . ?
C1 N1 C4 105.59(12) . . ?
C1 N1 Al1 127.07(10) . . ?
C4 N1 Al1 127.16(10) . . ?
C6 N2 C9 105.81(12) . . ?
C6 N2 Al1 127.17(10) . . ?
C9 N2 Al1 127.03(10) . . ?
C14 N3 C11 105.81(12) . . ?
C14 N3 Al1 126.97(10) . . ?
C11 N3 Al1 127.08(10) . . ?
C19 N4 C16 105.56(12) . . ?
C19 N4 Al1 126.62(10) . . ?
C16 N4 Al1 127.10(10) . . ?
C49 N5 C45 118.89(14) . . ?
N1 C1 C20 125.59(13) . . ?
N1 C1 C2 110.18(13) . . ?
C20 C1 C2 124.19(14) . . ?
C3 C2 C1 106.95(14) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.12(13) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.49(13) . . ?
N1 C4 C3 110.09(13) . . ?
C5 C4 C3 124.35(14) . . ?
C4 C5 C6 123.76(14) . . ?
C4 C5 C27 119.02(13) . . ?
C6 C5 C27 117.21(13) . . ?
N2 C6 C5 125.51(14) . . ?
N2 C6 C7 110.08(13) . . ?
C5 C6 C7 124.36(14) . . ?
C8 C7 C6 106.99(14) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.03(14) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.35(14) . . ?
N2 C9 C8 110.04(13) . . ?
C10 C9 C8 124.57(14) . . ?
C9 C10 C11 123.99(14) . . ?
C9 C10 C33 119.00(13) . . ?
C11 C10 C33 116.89(13) . . ?
N3 C11 C10 125.71(13) . . ?
N3 C11 C12 109.96(13) . . ?
C10 C11 C12 124.19(14) . . ?
C13 C12 C11 107.07(13) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 107.14(13) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.90(13) . . ?
N3 C14 C13 110.00(13) . . ?
C15 C14 C13 124.04(14) . . ?
C16 C15 C14 123.18(13) . . ?
C16 C15 C39 119.23(13) . . ?
C14 C15 C39 117.56(13) . . ?
N4 C16 C15 124.99(13) . . ?
N4 C16 C17 109.96(13) . . ?
C15 C16 C17 125.05(13) . . ?
C18 C17 C16 107.01(13) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.06(13) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.79(13) . . ?
N4 C19 C18 110.33(13) . . ?
C20 C19 C18 123.45(14) . . ?
C1 C20 C19 123.99(14) . . ?
C1 C20 C21 117.95(13) . . ?
C19 C20 C21 117.85(13) . . ?
C26 C21 C22 118.90(14) . . ?
C26 C21 C20 120.80(14) . . ?
C22 C21 C20 120.29(14) . . ?
C23 C22 C21 120.67(16) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.13(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.81(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.08(16) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.38(15) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 118.86(14) . . ?
C32 C27 C5 121.27(14) . . ?
C28 C27 C5 119.84(14) . . ?
C29 C28 C27 120.47(16) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.13(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.01(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.07(16) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.40(16) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 119.04(15) . . ?
C34 C33 C10 120.50(15) . . ?
C38 C33 C10 120.38(15) . . ?
C33 C34 C35 120.14(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.21(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.96(16) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.25(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.41(18) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 118.72(14) . . ?
C44 C39 C15 122.35(14) . . ?
C40 C39 C15 118.93(14) . . ?
C41 C40 C39 120.14(16) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 120.62(16) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.89(15) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.93(16) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.69(15) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
N5 C45 C46 121.53(16) . . ?
N5 C45 C50 116.49(15) . . ?
C46 C45 C50 121.98(16) . . ?
C47 C46 C45 120.16(17) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 117.76(16) . . ?
C48 C47 C51 121.14(18) . . ?
C46 C47 C51 121.10(18) . . ?
C47 C48 C49 120.08(17) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
N5 C49 C48 121.55(16) . . ?
N5 C49 C52 116.52(15) . . ?
C48 C49 C52 121.92(16) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl3 C53 Cl2 111.76(13) . . ?
Cl3 C53 H53A 109.3 . . ?
Cl2 C53 H53A 109.3 . . ?
Cl3 C53 H53B 109.3 . . ?
Cl2 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl5 C54 Cl4 111.48(13) . . ?
Cl5 C54 H54A 109.3 . . ?
Cl4 C54 H54A 109.3 . . ?
Cl5 C54 H54B 109.3 . . ?
Cl4 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?

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
C4 N1 C1 C20 -176.79(15) . . . . ?
Al1 N1 C1 C20 -1.5(2) . . . . ?
C4 N1 C1 C2 0.81(16) . . . . ?
Al1 N1 C1 C2 176.12(10) . . . . ?
N1 C1 C2 C3 -2.28(18) . . . . ?
C20 C1 C2 C3 175.36(15) . . . . ?
C1 C2 C3 C4 2.70(18) . . . . ?
C1 N1 C4 C5 -176.08(14) . . . . ?
Al1 N1 C4 C5 8.6(2) . . . . ?
C1 N1 C4 C3 0.88(17) . . . . ?
Al1 N1 C4 C3 -174.42(10) . . . . ?
C2 C3 C4 N1 -2.33(18) . . . . ?
C2 C3 C4 C5 174.68(15) . . . . ?
N1 C4 C5 C6 2.6(2) . . . . ?
C3 C4 C5 C6 -173.99(15) . . . . ?
N1 C4 C5 C27 -178.67(14) . . . . ?
C3 C4 C5 C27 4.8(2) . . . . ?
C9 N2 C6 C5 178.83(14) . . . . ?
Al1 N2 C6 C5 -1.2(2) . . . . ?
C9 N2 C6 C7 1.35(17) . . . . ?
Al1 N2 C6 C7 -178.73(10) . . . . ?
C4 C5 C6 N2 -6.4(2) . . . . ?
C27 C5 C6 N2 174.81(14) . . . . ?
C4 C5 C6 C7 170.73(15) . . . . ?
C27 C5 C6 C7 -8.1(2) . . . . ?
N2 C6 C7 C8 0.01(18) . . . . ?
C5 C6 C7 C8 -177.50(15) . . . . ?
C6 C7 C8 C9 -1.32(18) . . . . ?
C6 N2 C9 C10 175.48(15) . . . . ?
Al1 N2 C9 C10 -4.4(2) . . . . ?
C6 N2 C9 C8 -2.18(17) . . . . ?
Al1 N2 C9 C8 177.90(10) . . . . ?
C7 C8 C9 N2 2.24(18) . . . . ?
C7 C8 C9 C10 -175.45(15) . . . . ?
N2 C9 C10 C11 -2.9(2) . . . . ?
C8 C9 C10 C11 174.46(15) . . . . ?
N2 C9 C10 C33 -178.81(14) . . . . ?
C8 C9 C10 C33 -1.5(2) . . . . ?
C14 N3 C11 C10 -174.64(15) . . . . ?
Al1 N3 C11 C10 1.4(2) . . . . ?
C14 N3 C11 C12 1.31(17) . . . . ?
Al1 N3 C11 C12 177.34(10) . . . . ?
C9 C10 C11 N3 4.5(3) . . . . ?
C33 C10 C11 N3 -179.48(14) . . . . ?
C9 C10 C11 C12 -170.90(15) . . . . ?
C33 C10 C11 C12 5.1(2) . . . . ?
N3 C11 C12 C13 -1.26(18) . . . . ?
C10 C11 C12 C13 174.77(15) . . . . ?
C11 C12 C13 C14 0.66(18) . . . . ?
C11 N3 C14 C15 -178.34(14) . . . . ?
Al1 N3 C14 C15 5.6(2) . . . . ?
C11 N3 C14 C13 -0.90(16) . . . . ?
Al1 N3 C14 C13 -176.94(10) . . . . ?
C12 C13 C14 N3 0.13(18) . . . . ?
C12 C13 C14 C15 177.64(15) . . . . ?
N3 C14 C15 C16 7.8(2) . . . . ?
C13 C14 C15 C16 -169.28(15) . . . . ?
N3 C14 C15 C39 -170.23(14) . . . . ?
C13 C14 C15 C39 12.7(2) . . . . ?
C19 N4 C16 C15 -179.25(14) . . . . ?
Al1 N4 C16 C15 -8.5(2) . . . . ?
C19 N4 C16 C17 0.58(16) . . . . ?
Al1 N4 C16 C17 171.28(10) . . . . ?
C14 C15 C16 N4 -6.2(2) . . . . ?
C39 C15 C16 N4 171.80(14) . . . . ?
C14 C15 C16 C17 173.98(14) . . . . ?
C39 C15 C16 C17 -8.0(2) . . . . ?
N4 C16 C17 C18 1.20(18) . . . . ?
C15 C16 C17 C18 -178.98(14) . . . . ?
C16 C17 C18 C19 -2.39(17) . . . . ?
C16 N4 C19 C20 170.57(14) . . . . ?
Al1 N4 C19 C20 -0.2(2) . . . . ?
C16 N4 C19 C18 -2.08(16) . . . . ?
Al1 N4 C19 C18 -172.84(10) . . . . ?
C17 C18 C19 N4 2.88(18) . . . . ?
C17 C18 C19 C20 -169.98(14) . . . . ?
N1 C1 C20 C19 6.3(2) . . . . ?
C2 C1 C20 C19 -170.96(15) . . . . ?
N1 C1 C20 C21 -178.95(14) . . . . ?
C2 C1 C20 C21 3.8(2) . . . . ?
N4 C19 C20 C1 -5.4(2) . . . . ?
C18 C19 C20 C1 166.30(15) . . . . ?
N4 C19 C20 C21 179.83(14) . . . . ?
C18 C19 C20 C21 -8.4(2) . . . . ?
C1 C20 C21 C26 109.67(17) . . . . ?
C19 C20 C21 C26 -75.28(19) . . . . ?
C1 C20 C21 C22 -70.10(19) . . . . ?
C19 C20 C21 C22 104.95(17) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C20 C21 C22 C23 178.70(14) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C20 C21 C26 C25 -178.97(15) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C4 C5 C27 C32 -71.0(2) . . . . ?
C6 C5 C27 C32 107.87(17) . . . . ?
C4 C5 C27 C28 111.13(17) . . . . ?
C6 C5 C27 C28 -70.02(19) . . . . ?
C32 C27 C28 C29 -2.5(2) . . . . ?
C5 C27 C28 C29 175.40(15) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 1.5(3) . . . . ?
C29 C30 C31 C32 -2.1(3) . . . . ?
C28 C27 C32 C31 1.9(2) . . . . ?
C5 C27 C32 C31 -175.97(15) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C9 C10 C33 C34 68.2(2) . . . . ?
C11 C10 C33 C34 -107.99(18) . . . . ?
C9 C10 C33 C38 -115.11(17) . . . . ?
C11 C10 C33 C38 68.7(2) . . . . ?
C38 C33 C34 C35 -0.4(3) . . . . ?
C10 C33 C34 C35 176.25(16) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C34 C33 C38 C37 0.0(2) . . . . ?
C10 C33 C38 C37 -176.67(15) . . . . ?
C16 C15 C39 C44 59.7(2) . . . . ?
C14 C15 C39 C44 -122.18(16) . . . . ?
C16 C15 C39 C40 -119.60(16) . . . . ?
C14 C15 C39 C40 58.53(19) . . . . ?
C44 C39 C40 C41 0.4(2) . . . . ?
C15 C39 C40 C41 179.76(14) . . . . ?
C39 C40 C41 C42 -0.1(2) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C44 0.7(2) . . . . ?
C42 C43 C44 C39 -0.4(2) . . . . ?
C40 C39 C44 C43 -0.2(2) . . . . ?
C15 C39 C44 C43 -179.47(14) . . . . ?
C49 N5 C45 C46 0.6(2) . . . . ?
C49 N5 C45 C50 -179.26(14) . . . . ?
N5 C45 C46 C47 -1.5(2) . . . . ?
C50 C45 C46 C47 178.31(16) . . . . ?
C45 C46 C47 C48 1.2(2) . . . . ?
C45 C46 C47 C51 -177.96(16) . . . . ?
C46 C47 C48 C49 -0.1(2) . . . . ?
C51 C47 C48 C49 179.09(16) . . . . ?
C45 N5 C49 C48 0.6(2) . . . . ?
C45 N5 C49 C52 -178.88(14) . . . . ?
C47 C48 C49 N5 -0.8(2) . . . . ?
C47 C48 C49 C52 178.61(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A N5 0.83 2.00 2.8260(17) 171.1 . yes
O2 H2A Cl1 0.91 2.03 2.9364(11) 173.5 . yes
O1 H1B N5 0.79 2.10 2.8884(17) 174.4 2_667 yes
O2 H2B Cl1 0.88 2.11 2.9843(11) 174.6 2_666 yes

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.054



