# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MX50_20
_database_code_depnum_ccdc_archive 'CCDC 2132487'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H42 N2 O), C H Cl3'
_chemical_formula_sum            'C91 H85 Cl3 N4 O2'
_chemical_formula_weight         1372.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   25.8439(2)
_cell_length_b                   10.55050(10)
_cell_length_c                   28.3697(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6780(10)
_cell_angle_gamma                90
_cell_volume                     7575.33(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    37807
_cell_measurement_theta_min      4.2540
_cell_measurement_theta_max      75.7570

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            61556
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         4.223
_diffrn_reflns_theta_max         77.497
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15643
_reflns_number_gt                15022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_fraction_full    0.995

_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0495P)²+8.0459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 6461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         15643
_refine_ls_number_parameters     951
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
O1 O 0.08218(9) -0.2284(2) 0.33347(9) 0.0408(5) Uani 1 1 d . . . . .
O2 O 0.40168(10) 1.0544(2) 0.65511(9) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.09147(10) 0.1516(3) 0.37988(10) 0.0331(6) Uani 1 1 d . . . . .
H1N H 0.1108(16) 0.123(4) 0.3581(15) 0.047(11) Uiso 1 1 d . . . . .
N2 N 0.11619(11) -0.0347(3) 0.32432(10) 0.0383(6) Uani 1 1 d . . . . .
N3 N 0.40122(10) 0.6712(3) 0.61411(10) 0.0309(6) Uani 1 1 d . . . . .
H3N H 0.3755(19) 0.703(5) 0.6271(16) 0.060(13) Uiso 1 1 d . . . . .
N4 N 0.36199(10) 0.8651(3) 0.65590(10) 0.0362(6) Uani 1 1 d . . . . .
C1 C 0.05622(12) 0.0690(3) 0.39319(11) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.02293(13) 0.1074(4) 0.42404(13) 0.0410(8) Uani 1 1 d . . . . .
H2 H 0.025221 0.191751 0.436038 0.049 Uiso 1 1 calc R U . . .
C3 C -0.01294(15) 0.0249(5) 0.43715(15) 0.0500(10) Uani 1 1 d . . . . .
H3 H -0.035353 0.053668 0.457659 0.060 Uiso 1 1 calc R U . . .
C4 C -0.01693(16) -0.0999(5) 0.42087(16) 0.0551(11) Uani 1 1 d . . . . .
H4 H -0.041394 -0.156961 0.430325 0.066 Uiso 1 1 calc R U . . .
C5 C 0.01561(13) -0.1384(4) 0.39065(13) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.013029 -0.223006 0.378984 0.051 Uiso 1 1 calc R U . . .
C6 C 0.05214(12) -0.0570(4) 0.37672(11) 0.0333(7) Uani 1 1 d . . . . .
C7 C 0.08525(12) -0.1014(3) 0.34398(11) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.12517(14) -0.2515(4) 0.30870(12) 0.0383(7) Uani 1 1 d . . . . .
H8A H 0.113841 -0.308515 0.280814 0.046 Uiso 1 1 calc R U . . .
H8B H 0.155844 -0.289716 0.330676 0.046 Uiso 1 1 calc R U . . .
C9 C 0.13879(13) -0.1204(3) 0.29231(12) 0.0390(7) Uani 1 1 d . . . . .
H9 H 0.120172 -0.106660 0.258210 0.047 Uiso 1 1 calc R U . . .
C10 C 0.19766(15) -0.1001(4) 0.29637(14) 0.0502(9) Uani 1 1 d . . . . .
H10 H 0.215894 -0.115538 0.330467 0.060 Uiso 1 1 calc R U . . .
C11 C 0.21909(16) -0.1948(5) 0.26373(16) 0.0583(11) Uani 1 1 d . . . . .
H11A H 0.209370 -0.281187 0.271261 0.087 Uiso 1 1 calc R U . . .
H11B H 0.257659 -0.187792 0.269218 0.087 Uiso 1 1 calc R U . . .
H11C H 0.203888 -0.175853 0.229956 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2091(2) 0.0343(5) 0.2829(2) 0.0752(16) Uani 1 1 d . . . . .
H12A H 0.189617 0.052572 0.250250 0.113 Uiso 1 1 calc R U . . .
H12B H 0.247107 0.043817 0.284111 0.113 Uiso 1 1 calc R U . . .
H12C H 0.198131 0.093503 0.305604 0.113 Uiso 1 1 calc R U . . .
C13 C 0.10026(12) 0.2762(3) 0.39976(11) 0.0323(7) Uani 1 1 d . . . . .
C14 C 0.07282(12) 0.3783(3) 0.37586(11) 0.0309(6) Uani 1 1 d . . . . .
C15 C 0.08282(12) 0.4994(3) 0.39528(12) 0.0341(7) Uani 1 1 d . . . . .
H15 H 0.064554 0.569753 0.378827 0.041 Uiso 1 1 calc R U . . .
C16 C 0.11905(13) 0.5197(3) 0.43833(11) 0.0341(7) Uani 1 1 d . . . . .
C17 C 0.14521(13) 0.4156(4) 0.46192(12) 0.0370(7) Uani 1 1 d . . . . .
H17 H 0.169469 0.427941 0.491532 0.044 Uiso 1 1 calc R U . . .
C18 C 0.13682(12) 0.2937(3) 0.44333(12) 0.0323(7) Uani 1 1 d . . . . .
C19 C 0.03429(12) 0.3569(3) 0.32783(11) 0.0330(7) Uani 1 1 d . . . . .
H19 H 0.020224 0.268959 0.329093 0.040 Uiso 1 1 calc R U . . .
C20 C -0.01286(12) 0.4448(3) 0.32285(11) 0.0326(7) Uani 1 1 d . . . . .
C21 C -0.05447(14) 0.4111(5) 0.34454(12) 0.0456(9) Uani 1 1 d . . . . .
H21 H -0.054684 0.329792 0.358901 0.055 Uiso 1 1 calc R U . . .
C22 C -0.09572(16) 0.4945(5) 0.34549(15) 0.0547(11) Uani 1 1 d . . . . .
H22 H -0.123906 0.470207 0.360478 0.066 Uiso 1 1 calc R U . . .
C23 C -0.09588(15) 0.6135(5) 0.32458(13) 0.0482(10) Uani 1 1 d . . . . .
H23 H -0.123554 0.671744 0.326060 0.058 Uiso 1 1 calc R U . . .
C24 C -0.05581(14) 0.6467(4) 0.30174(12) 0.0423(8) Uani 1 1 d . . . . .
H24 H -0.056310 0.727026 0.286550 0.051 Uiso 1 1 calc R U . . .
C25 C -0.01445(13) 0.5628(4) 0.30081(12) 0.0357(7) Uani 1 1 d . . . . .
H25 H 0.013060 0.586472 0.284881 0.043 Uiso 1 1 calc R U . . .
C26 C 0.06205(12) 0.3598(3) 0.28525(11) 0.0329(7) Uani 1 1 d . . . . .
C27 C 0.03575(14) 0.3137(4) 0.24080(12) 0.0396(8) Uani 1 1 d . . . . .
H27 H 0.000512 0.283801 0.237307 0.047 Uiso 1 1 calc R U . . .
C28 C 0.06028(16) 0.3108(4) 0.20149(13) 0.0445(9) Uani 1 1 d . . . . .
H28 H 0.041980 0.277544 0.171624 0.053 Uiso 1 1 calc R U . . .
C29 C 0.11155(16) 0.3564(4) 0.20574(14) 0.0484(9) Uani 1 1 d . . . . .
H29 H 0.128474 0.354370 0.178980 0.058 Uiso 1 1 calc R U . . .
C30 C 0.13749(15) 0.4048(4) 0.24944(14) 0.0461(9) Uani 1 1 d . . . . .
H30 H 0.172257 0.437555 0.252525 0.055 Uiso 1 1 calc R U . . .
C31 C 0.11324(13) 0.4060(4) 0.28887(13) 0.0408(8) Uani 1 1 d . . . . .
H31 H 0.131804 0.438736 0.318731 0.049 Uiso 1 1 calc R U . . .
C32 C 0.12821(14) 0.6518(4) 0.45861(13) 0.0437(9) Uani 1 1 d . . . . .
H32A H 0.154649 0.649106 0.488709 0.065 Uiso 1 1 calc R U . . .
H32B H 0.095002 0.685910 0.464934 0.065 Uiso 1 1 calc R U . . .
H32C H 0.140936 0.706293 0.435385 0.065 Uiso 1 1 calc R U . . .
C33 C 0.16654(13) 0.1773(3) 0.46757(12) 0.0357(7) Uani 1 1 d . . . . .
H33 H 0.140947 0.105097 0.461940 0.043 Uiso 1 1 calc R U . . .
C34 C 0.21235(14) 0.1400(4) 0.44443(12) 0.0387(8) Uani 1 1 d . . . . .
C35 C 0.24132(15) 0.2283(4) 0.42390(14) 0.0470(9) Uani 1 1 d . . . . .
H35 H 0.231855 0.315355 0.423260 0.056 Uiso 1 1 calc R U . . .
C36 C 0.28391(19) 0.1899(5) 0.40436(16) 0.0602(12) Uani 1 1 d . . . . .
H36 H 0.303075 0.251281 0.390367 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2988(2) 0.0657(6) 0.40487(16) 0.0678(15) Uani 1 1 d . . . . .
H37 H 0.328226 0.040774 0.391729 0.081 Uiso 1 1 calc R U . . .
C38 C 0.2703(2) -0.0232(6) 0.42485(15) 0.0677(14) Uani 1 1 d . . . . .
H38 H 0.280078 -0.110033 0.425346 0.081 Uiso 1 1 calc R U . . .
C39 C 0.22755(18) 0.0136(4) 0.44411(14) 0.0518(10) Uani 1 1 d . . . . .
H39 H 0.208178 -0.048720 0.457415 0.062 Uiso 1 1 calc R U . . .
C40 C 0.18244(13) 0.1938(4) 0.52199(12) 0.0374(7) Uani 1 1 d . . . . .
C41 C 0.23138(16) 0.2369(4) 0.54483(13) 0.0453(9) Uani 1 1 d . . . . .
H41 H 0.256963 0.257435 0.526259 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2441(2) 0.2508(5) 0.59453(15) 0.0649(13) Uani 1 1 d . . . . .
H42 H 0.277961 0.281536 0.609573 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2080(3) 0.2205(6) 0.62175(16) 0.0755(17) Uani 1 1 d . . . . .
H43 H 0.216800 0.229206 0.655767 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1592(2) 0.1778(8) 0.59990(18) 0.087(2) Uani 1 1 d . . . . .
H44 H 0.133798 0.158373 0.618739 0.105 Uiso 1 1 calc R U . . .
C45 C 0.14651(17) 0.1623(6) 0.55014(17) 0.0688(15) Uani 1 1 d . . . . .
H45 H 0.112833 0.129807 0.535419 0.083 Uiso 1 1 calc R U . . .
C51 C 0.43732(12) 0.7543(3) 0.60220(11) 0.0314(7) Uani 1 1 d . . . . .
C52 C 0.47436(13) 0.7160(4) 0.57500(12) 0.0366(7) Uani 1 1 d . . . . .
H52 H 0.474330 0.630947 0.564022 0.044 Uiso 1 1 calc R U . . .
C53 C 0.51074(15) 0.8009(5) 0.56412(14) 0.0472(10) Uani 1 1 d . . . . .
H53 H 0.535272 0.773170 0.545499 0.057 Uiso 1 1 calc R U . . .
C54 C 0.51248(15) 0.9249(4) 0.57953(15) 0.0480(9) Uani 1 1 d . . . . .
H54 H 0.538235 0.981623 0.572085 0.058 Uiso 1 1 calc R U . . .
C55 C 0.47625(13) 0.9657(4) 0.60595(13) 0.0394(8) Uani 1 1 d . . . . .
H55 H 0.477083 1.051280 0.616468 0.047 Uiso 1 1 calc R U . . .
C56 C 0.43827(12) 0.8829(3) 0.61752(11) 0.0308(6) Uani 1 1 d . . . . .
C57 C 0.39905(12) 0.9297(3) 0.64380(11) 0.0310(6) Uani 1 1 d . . . . .
C58 C 0.35999(14) 1.0769(4) 0.68121(14) 0.0440(8) Uani 1 1 d . . . . .
H58A H 0.336558 1.146267 0.666126 0.053 Uiso 1 1 calc R U . . .
H58B H 0.374850 1.099751 0.715091 0.053 Uiso 1 1 calc R U . . .
C59 C 0.32969(12) 0.9515(3) 0.67840(12) 0.0382(7) Uani 1 1 d . . . . .
H59 H 0.294529 0.962368 0.656359 0.046 Uiso 1 1 calc R U . . .
C60 C 0.32122(15) 0.9034(4) 0.72677(13) 0.0460(8) Uani 1 1 d . . . . .
H60 H 0.356345 0.898321 0.749285 0.055 Uiso 1 1 calc R U . . .
C61 C 0.28654(16) 0.9957(5) 0.74757(16) 0.0538(10) Uani 1 1 d . . . . .
H61A H 0.302842 1.079972 0.750284 0.081 Uiso 1 1 calc R U . . .
H61B H 0.282826 0.966545 0.779515 0.081 Uiso 1 1 calc R U . . .
H61C H 0.251607 1.000108 0.726318 0.081 Uiso 1 1 calc R U . . .
C62 C 0.2965(3) 0.7705(6) 0.7218(2) 0.0753(15) Uani 1 1 d . . . . .
H62A H 0.262955 0.772971 0.698370 0.113 Uiso 1 1 calc R U . . .
H62B H 0.290145 0.742662 0.753049 0.113 Uiso 1 1 calc R U . . .
H62C H 0.320671 0.711173 0.710684 0.113 Uiso 1 1 calc R U . . .
C63 C 0.39347(12) 0.5477(3) 0.59374(11) 0.0306(6) Uani 1 1 d . . . . .
C64 C 0.42084(12) 0.4439(3) 0.61826(11) 0.0310(7) Uani 1 1 d . . . . .
C65 C 0.41127(12) 0.3243(3) 0.59804(12) 0.0326(7) Uani 1 1 d . . . . .
H65 H 0.429282 0.253690 0.614505 0.039 Uiso 1 1 calc R U . . .
C66 C 0.37635(12) 0.3042(3) 0.55467(12) 0.0347(7) Uani 1 1 d . . . . .
C67 C 0.35038(12) 0.4084(3) 0.53082(12) 0.0347(7) Uani 1 1 d . . . . .
H67 H 0.326442 0.395992 0.501034 0.042 Uiso 1 1 calc R U . . .
C68 C 0.35853(13) 0.5307(3) 0.54946(12) 0.0340(7) Uani 1 1 d . . . . .
C69 C 0.45861(12) 0.4667(3) 0.66620(11) 0.0314(6) Uani 1 1 d . . . . .
H69 H 0.472443 0.554941 0.664950 0.038 Uiso 1 1 calc R U . . .
C70 C 0.43054(12) 0.4625(3) 0.70901(11) 0.0334(7) Uani 1 1 d . . . . .
C71 C 0.37925(13) 0.4180(4) 0.70483(12) 0.0393(8) Uani 1 1 d . . . . .
H71 H 0.360565 0.387086 0.674710 0.047 Uiso 1 1 calc R U . . .
C72 C 0.35503(14) 0.4181(5) 0.74430(13) 0.0466(9) Uani 1 1 d . . . . .
H72 H 0.320166 0.385943 0.741113 0.056 Uiso 1 1 calc R U . . .
C73 C 0.38110(15) 0.4645(4) 0.78788(13) 0.0458(9) Uani 1 1 d . . . . .
H73 H 0.364219 0.464832 0.814678 0.055 Uiso 1 1 calc R U . . .
C74 C 0.43185(16) 0.5106(4) 0.79270(13) 0.0446(9) Uani 1 1 d . . . . .
H74 H 0.449816 0.543521 0.822744 0.054 Uiso 1 1 calc R U . . .
C75 C 0.45666(14) 0.5090(4) 0.75370(12) 0.0391(8) Uani 1 1 d . . . . .
H75 H 0.491792 0.539732 0.757368 0.047 Uiso 1 1 calc R U . . .
C76 C 0.50628(12) 0.3787(3) 0.67226(11) 0.0326(7) Uani 1 1 d . . . . .
C77 C 0.50651(13) 0.2582(4) 0.69201(12) 0.0366(7) Uani 1 1 d . . . . .
H77 H 0.477599 0.231381 0.705554 0.044 Uiso 1 1 calc R U . . .
C78 C 0.54912(13) 0.1760(4) 0.69209(12) 0.0398(8) Uani 1 1 d . . . . .
H78 H 0.548566 0.092794 0.704802 0.048 Uiso 1 1 calc R U . . .
C79 C 0.59194(15) 0.2160(4) 0.67366(13) 0.0468(9) Uani 1 1 d . . . . .
H79 H 0.620772 0.160232 0.673550 0.056 Uiso 1 1 calc R U . . .
C80 C 0.59276(15) 0.3371(5) 0.65543(14) 0.0503(10) Uani 1 1 d . . . . .
H80 H 0.622540 0.365240 0.643426 0.060 Uiso 1 1 calc R U . . .
C81 C 0.55032(13) 0.4175(4) 0.65458(12) 0.0411(8) Uani 1 1 d . . . . .
H81 H 0.551182 0.500497 0.641759 0.049 Uiso 1 1 calc R U . . .
C82 C 0.36764(15) 0.1720(4) 0.53384(14) 0.0451(9) Uani 1 1 d . . . . .
H82A H 0.349721 0.177382 0.499980 0.068 Uiso 1 1 calc R U . . .
H82B H 0.345755 0.123537 0.551866 0.068 Uiso 1 1 calc R U . . .
H82C H 0.401805 0.129635 0.536188 0.068 Uiso 1 1 calc R U . . .
C83 C 0.32925(13) 0.6447(4) 0.52481(12) 0.0384(8) Uani 1 1 d . . . . .
H83 H 0.355019 0.716532 0.530582 0.046 Uiso 1 1 calc R U . . .
C84 C 0.31378(13) 0.6302(4) 0.47040(12) 0.0386(8) Uani 1 1 d . . . . .
C85 C 0.35064(17) 0.6534(5) 0.44240(17) 0.0614(12) Uani 1 1 d . . . . .
H85 H 0.384994 0.680856 0.457536 0.074 Uiso 1 1 calc R U . . .
C86 C 0.3391(2) 0.6378(6) 0.39291(19) 0.0764(16) Uani 1 1 d . . . . .
H86 H 0.365186 0.654616 0.374498 0.092 Uiso 1 1 calc R U . . .
C87 C 0.2893(2) 0.5976(6) 0.37050(15) 0.0692(15) Uani 1 1 d . . . . .
H87 H 0.280933 0.586331 0.336579 0.083 Uiso 1 1 calc R U . . .
C88 C 0.25212(19) 0.5740(5) 0.39763(14) 0.0546(10) Uani 1 1 d . . . . .
H88 H 0.217820 0.546113 0.382498 0.066 Uiso 1 1 calc R U . . .
C89 C 0.26440(14) 0.5907(4) 0.44697(13) 0.0423(8) Uani 1 1 d . . . . .
H89 H 0.238096 0.574458 0.465230 0.051 Uiso 1 1 calc R U . . .
C90 C 0.28319(14) 0.6845(4) 0.54785(12) 0.0403(8) Uani 1 1 d . . . . .
C91 C 0.26861(18) 0.8119(4) 0.54755(14) 0.0516(10) Uani 1 1 d . . . . .
H91 H 0.287878 0.873077 0.533567 0.062 Uiso 1 1 calc R U . . .
C92 C 0.2264(2) 0.8501(5) 0.56734(15) 0.0667(14) Uani 1 1 d . . . . .
H92 H 0.217043 0.937244 0.566773 0.080 Uiso 1 1 calc R U . . .
C93 C 0.1984(2) 0.7645(7) 0.58754(16) 0.0732(16) Uani 1 1 d . . . . .
H93 H 0.169458 0.791568 0.600955 0.088 Uiso 1 1 calc R U . . .
C94 C 0.2120(2) 0.6382(6) 0.58859(16) 0.0683(15) Uani 1 1 d . . . . .
H94 H 0.192508 0.578240 0.602928 0.082 Uiso 1 1 calc R U . . .
C95 C 0.25453(15) 0.5978(4) 0.56856(14) 0.0482(9) Uani 1 1 d . . . . .
H95 H 0.263664 0.510547 0.569228 0.058 Uiso 1 1 calc R U . . .
C101 C -0.0044(3) 0.4627(8) 0.5186(3) 0.0484(18) Uani 0.5 1 d D . P A -1
H101 H -0.027300 0.433931 0.541041 0.058 Uiso 0.5 1 calc R U P A -1
Cl1 Cl -0.03974(14) 0.4543(5) 0.46018(11) 0.1033(13) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.01433(13) 0.6216(3) 0.53160(13) 0.0842(8) Uani 0.5 1 d D . P A -1
Cl3 Cl 0.05200(9) 0.3677(2) 0.52665(7) 0.0520(5) Uani 0.5 1 d D . P A -1
C102 C 0.5058(3) 0.3591(9) 0.4830(3) 0.052(2) Uani 0.5 1 d D . P B -1
H102 H 0.529708 0.388772 0.461591 0.063 Uiso 0.5 1 calc R U P B -1
Cl4 Cl 0.54008(12) 0.3697(5) 0.54258(9) 0.0933(11) Uani 0.5 1 d D . P B -1
Cl5 Cl 0.44995(8) 0.4591(2) 0.47395(7) 0.0518(5) Uani 0.5 1 d D . P B -1
Cl6 Cl 0.48822(12) 0.2048(3) 0.46817(12) 0.0774(7) Uani 0.5 1 d D . P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.371(4) . ?
O1 C8 1.451(4) . ?
O2 C57 1.352(4) . ?
O2 C58 1.445(4) . ?
N1 C1 1.367(4) . ?
N1 C13 1.430(5) . ?
N2 C7 1.276(4) . ?
N2 C9 1.483(4) . ?
N3 C51 1.371(4) . ?
N3 C63 1.423(4) . ?
N4 C57 1.278(4) . ?
N4 C59 1.467(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.393(7) . ?
C4 C5 1.378(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.462(4) . ?
C8 C9 1.522(5) . ?
C9 C10 1.518(5) . ?
C10 C12 1.513(7) . ?
C10 C11 1.540(6) . ?
C13 C14 1.389(5) . ?
C13 C18 1.408(4) . ?
C14 C15 1.395(5) . ?
C14 C19 1.533(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.389(5) . ?
C16 C32 1.508(5) . ?
C17 C18 1.390(5) . ?
C18 C33 1.535(5) . ?
C19 C20 1.515(4) . ?
C19 C26 1.525(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.390(5) . ?
C21 C22 1.387(6) . ?
C22 C23 1.388(7) . ?
C23 C24 1.373(6) . ?
C24 C25 1.392(5) . ?
C26 C27 1.394(4) . ?
C26 C31 1.394(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.392(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.389(5) . ?
C33 C34 1.517(5) . ?
C33 C40 1.525(5) . ?
C34 C39 1.390(6) . ?
C34 C35 1.394(6) . ?
C35 C36 1.389(6) . ?
C36 C37 1.364(8) . ?
C37 C38 1.383(8) . ?
C38 C39 1.383(7) . ?
C40 C41 1.376(5) . ?
C40 C45 1.382(6) . ?
C41 C42 1.389(5) . ?
C42 C43 1.363(8) . ?
C43 C44 1.364(9) . ?
C44 C45 1.392(7) . ?
C51 C52 1.405(5) . ?
C51 C56 1.423(5) . ?
C52 C53 1.378(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.381(5) . ?
C55 C56 1.402(5) . ?
C56 C57 1.461(5) . ?
C58 C59 1.531(5) . ?
C59 C60 1.520(5) . ?
C60 C61 1.521(5) . ?
C60 C62 1.535(7) . ?
C63 C68 1.402(4) . ?
C63 C64 1.408(4) . ?
C64 C65 1.387(5) . ?
C64 C69 1.524(4) . ?
C65 C66 1.387(4) . ?
C66 C67 1.391(5) . ?
C66 C82 1.513(5) . ?
C67 C68 1.394(5) . ?
C68 C83 1.515(5) . ?
C69 C76 1.525(4) . ?
C69 C70 1.536(4) . ?
C70 C71 1.389(5) . ?
C70 C75 1.399(5) . ?
C71 C72 1.389(5) . ?
C72 C73 1.373(5) . ?
C73 C74 1.380(6) . ?
C74 C75 1.387(5) . ?
C76 C77 1.389(5) . ?
C76 C81 1.395(5) . ?
C77 C78 1.402(5) . ?
C78 C79 1.382(6) . ?
C79 C80 1.380(7) . ?
C80 C81 1.383(5) . ?
C83 C84 1.522(5) . ?
C83 C90 1.528(5) . ?
C84 C89 1.379(5) . ?
C84 C85 1.380(5) . ?
C85 C86 1.385(7) . ?
C86 C87 1.381(8) . ?
C87 C88 1.370(7) . ?
C88 C89 1.383(5) . ?
C90 C95 1.381(6) . ?
C90 C91 1.395(6) . ?
C91 C92 1.383(7) . ?
C92 C93 1.355(9) . ?
C93 C94 1.377(9) . ?
C94 C95 1.402(6) . ?
C101 Cl1 1.726(8) . ?
C101 Cl3 1.745(8) . ?
C101 Cl2 1.763(8) . ?
C102 Cl6 1.719(9) . ?
C102 Cl4 1.746(7) . ?
C102 Cl5 1.764(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C8 104.7(3) . . ?
C57 O2 C58 105.9(3) . . ?
C1 N1 C13 122.5(3) . . ?
C7 N2 C9 106.9(3) . . ?
C51 N3 C63 122.2(3) . . ?
C57 N4 C59 108.0(3) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C6 121.3(3) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 121.1(4) . . ?
C2 C3 C4 121.1(4) . . ?
C5 C4 C3 118.1(4) . . ?
C4 C5 C6 122.0(4) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 120.0(3) . . ?
N2 C7 O1 117.3(3) . . ?
N2 C7 C6 126.9(3) . . ?
O1 C7 C6 115.9(3) . . ?
O1 C8 C9 104.0(3) . . ?
N2 C9 C10 112.4(3) . . ?
N2 C9 C8 102.9(3) . . ?
C10 C9 C8 113.3(3) . . ?
C12 C10 C9 111.0(4) . . ?
C12 C10 C11 110.1(4) . . ?
C9 C10 C11 109.8(3) . . ?
C14 C13 C18 120.8(3) . . ?
C14 C13 N1 119.7(3) . . ?
C18 C13 N1 119.4(3) . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C19 119.7(3) . . ?
C15 C14 C19 121.4(3) . . ?
C14 C15 C16 121.6(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C32 121.6(3) . . ?
C15 C16 C32 120.1(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 C33 123.0(3) . . ?
C13 C18 C33 118.3(3) . . ?
C20 C19 C26 114.4(3) . . ?
C20 C19 C14 111.0(3) . . ?
C26 C19 C14 112.1(3) . . ?
C21 C20 C25 118.3(3) . . ?
C21 C20 C19 118.8(3) . . ?
C25 C20 C19 122.7(3) . . ?
C22 C21 C20 120.9(4) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 119.6(4) . . ?
C23 C24 C25 120.2(4) . . ?
C20 C25 C24 120.9(3) . . ?
C27 C26 C31 118.1(3) . . ?
C27 C26 C19 119.2(3) . . ?
C31 C26 C19 122.7(3) . . ?
C28 C27 C26 121.0(3) . . ?
C27 C28 C29 120.2(3) . . ?
C30 C29 C28 119.1(3) . . ?
C29 C30 C31 120.7(4) . . ?
C30 C31 C26 120.9(3) . . ?
C34 C33 C40 113.2(3) . . ?
C34 C33 C18 112.1(3) . . ?
C40 C33 C18 111.7(3) . . ?
C39 C34 C35 117.5(4) . . ?
C39 C34 C33 119.8(4) . . ?
C35 C34 C33 122.7(3) . . ?
C36 C35 C34 120.5(4) . . ?
C37 C36 C35 121.3(5) . . ?
C36 C37 C38 118.9(4) . . ?
C39 C38 C37 120.4(5) . . ?
C38 C39 C34 121.4(5) . . ?
C41 C40 C45 117.9(4) . . ?
C41 C40 C33 123.2(3) . . ?
C45 C40 C33 118.9(3) . . ?
C40 C41 C42 121.2(4) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C44 C45 120.4(5) . . ?
C40 C45 C44 120.6(5) . . ?
N3 C51 C52 121.6(3) . . ?
N3 C51 C56 120.3(3) . . ?
C52 C51 C56 118.0(3) . . ?
C53 C52 C51 120.5(4) . . ?
C54 C53 C52 121.8(4) . . ?
C53 C54 C55 119.1(4) . . ?
C54 C55 C56 121.1(4) . . ?
C55 C56 C51 119.5(3) . . ?
C55 C56 C57 120.0(3) . . ?
C51 C56 C57 120.5(3) . . ?
N4 C57 O2 117.4(3) . . ?
N4 C57 C56 126.3(3) . . ?
O2 C57 C56 116.3(3) . . ?
O2 C58 C59 104.9(3) . . ?
N4 C59 C60 112.6(3) . . ?
N4 C59 C58 103.3(3) . . ?
C60 C59 C58 114.0(3) . . ?
C59 C60 C61 109.9(3) . . ?
C59 C60 C62 110.8(3) . . ?
C61 C60 C62 110.7(4) . . ?
C68 C63 C64 120.7(3) . . ?
C68 C63 N3 119.6(3) . . ?
C64 C63 N3 119.7(3) . . ?
C65 C64 C63 118.2(3) . . ?
C65 C64 C69 122.7(3) . . ?
C63 C64 C69 119.0(3) . . ?
C66 C65 C64 122.4(3) . . ?
C65 C66 C67 118.3(3) . . ?
C65 C66 C82 120.4(3) . . ?
C67 C66 C82 121.3(3) . . ?
C66 C67 C68 121.8(3) . . ?
C67 C68 C63 118.6(3) . . ?
C67 C68 C83 122.5(3) . . ?
C63 C68 C83 118.9(3) . . ?
C64 C69 C76 111.2(3) . . ?
C64 C69 C70 112.4(2) . . ?
C76 C69 C70 113.2(3) . . ?
C71 C70 C75 118.2(3) . . ?
C71 C70 C69 122.5(3) . . ?
C75 C70 C69 119.2(3) . . ?
C70 C71 C72 120.6(3) . . ?
C73 C72 C71 120.5(4) . . ?
C72 C73 C74 119.9(3) . . ?
C73 C74 C75 120.0(3) . . ?
C74 C75 C70 120.8(3) . . ?
C77 C76 C81 118.5(3) . . ?
C77 C76 C69 122.7(3) . . ?
C81 C76 C69 118.7(3) . . ?
C76 C77 C78 120.4(3) . . ?
C79 C78 C77 119.9(4) . . ?
C80 C79 C78 119.9(4) . . ?
C79 C80 C81 120.1(4) . . ?
C80 C81 C76 121.0(4) . . ?
C68 C83 C84 113.1(3) . . ?
C68 C83 C90 112.4(3) . . ?
C84 C83 C90 113.2(3) . . ?
C89 C84 C85 117.1(4) . . ?
C89 C84 C83 123.2(3) . . ?
C85 C84 C83 119.7(3) . . ?
C84 C85 C86 122.0(4) . . ?
C87 C86 C85 119.5(4) . . ?
C88 C87 C86 119.4(4) . . ?
C87 C88 C89 120.2(4) . . ?
C84 C89 C88 121.8(4) . . ?
C95 C90 C91 118.2(4) . . ?
C95 C90 C83 122.1(4) . . ?
C91 C90 C83 119.7(4) . . ?
C92 C91 C90 120.8(5) . . ?
C93 C92 C91 120.6(5) . . ?
C92 C93 C94 119.9(5) . . ?
C93 C94 C95 120.2(5) . . ?
C90 C95 C94 120.2(5) . . ?
Cl1 C101 Cl3 111.2(4) . . ?
Cl1 C101 Cl2 108.6(5) . . ?
Cl3 C101 Cl2 109.4(4) . . ?
Cl6 C102 Cl4 110.8(5) . . ?
Cl6 C102 Cl5 111.3(5) . . ?
Cl4 C102 Cl5 110.0(4) . . ?

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
N1 H1N N2 0.92(4) 1.94(5) 2.676(4) 136(4) . yes
N3 H3N N4 0.89(5) 1.96(5) 2.665(4) 135(4) . yes

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_mx120_19
_database_code_depnum_ccdc_archive 'CCDC 2132489'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 Al Cl2 N2 O'
_chemical_formula_sum            'C23 H21 Al Cl2 N2 O'
_chemical_formula_weight         439.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.0600(14)
_cell_length_b                   15.5021(11)
_cell_length_c                   18.4978(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.814(11)
_cell_angle_gamma                90
_cell_volume                     4245.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      3.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2904
_reflns_number_total             4172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+13.8178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C20(H20), C21(H21), C3(H3), C23(H23), C2(H2), C13(H13), C19(H19),
 C5(H5), C22(H22), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38667(7) 0.40941(7) 0.68836(7) 0.0474(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38151(7) 0.60678(7) 0.60524(6) 0.0434(3) Uani 1 1 d . . . . .
Al1 Al 0.35737(7) 0.54060(7) 0.69671(7) 0.0333(3) Uani 1 1 d . . . . .
O1 O 0.12982(17) 0.6233(2) 0.71240(18) 0.0448(7) Uani 1 1 d . . . . .
N1 N 0.4128(2) 0.5843(2) 0.79540(18) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.2382(2) 0.5601(2) 0.6854(2) 0.0362(8) Uani 1 1 d . . . . .
C4 C 0.2948(3) 0.7413(3) 0.9149(3) 0.0479(11) Uani 1 1 d . . . . .
H4 H 0.268692 0.777448 0.941905 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1499(2) 0.4409(3) 0.5990(2) 0.0387(9) Uani 1 1 d . . . . .
C6 C 0.2784(3) 0.6498(2) 0.8046(2) 0.0333(9) Uani 1 1 d . . . . .
C10 C 0.5303(3) 0.4876(3) 0.8803(2) 0.0426(10) Uani 1 1 d . . . . .
C20 C 0.1499(3) 0.2931(3) 0.6377(3) 0.0577(13) Uani 1 1 d . . . . .
H20 H 0.151779 0.252140 0.676505 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2181(2) 0.6100(2) 0.7336(2) 0.0352(9) Uani 1 1 d . . . . .
C21 C 0.1460(3) 0.2660(3) 0.5652(3) 0.0500(11) Uani 1 1 d . . . . .
H21 H 0.144848 0.206123 0.554091 0.060 Uiso 1 1 calc R U . . .
C1 C 0.3735(3) 0.6354(2) 0.8343(2) 0.0342(9) Uani 1 1 d . . . . .
C3 C 0.3869(3) 0.7270(3) 0.9452(2) 0.0451(11) Uani 1 1 d . . . . .
H3 H 0.424096 0.753440 0.993233 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5727(3) 0.6155(3) 0.8268(2) 0.0432(10) Uani 1 1 d . . . . .
C8 C 0.5484(3) 0.7002(3) 0.7839(3) 0.0554(13) Uani 1 1 d . . . . .
H8A H 0.603620 0.733212 0.792935 0.083 Uiso 1 1 calc R U . . .
H8B H 0.509202 0.733130 0.803282 0.083 Uiso 1 1 calc R U . . .
H8C H 0.516667 0.689474 0.727624 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1459(3) 0.4128(3) 0.5264(3) 0.0455(11) Uani 1 1 d . . . . .
H23 H 0.144604 0.453972 0.487943 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4251(3) 0.6748(3) 0.9064(2) 0.0408(10) Uani 1 1 d . . . . .
H2 H 0.488430 0.665062 0.928997 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6631(3) 0.5874(4) 0.8610(3) 0.0549(13) Uani 1 1 d . . . . .
H13 H 0.709589 0.622105 0.856433 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0818(3) 0.5703(3) 0.6439(3) 0.0516(12) Uani 1 1 d . . . . .
H16A H 0.036973 0.605220 0.601963 0.062 Uiso 1 1 calc R U . . .
H16B H 0.049957 0.522343 0.657718 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5072(2) 0.5632(3) 0.8354(2) 0.0346(9) Uani 1 1 d . . . . .
C19 C 0.1511(3) 0.3800(3) 0.6530(3) 0.0520(12) Uani 1 1 d . . . . .
H19 H 0.152688 0.398316 0.702579 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4599(3) 0.4353(3) 0.8952(3) 0.0538(12) Uani 1 1 d . . . . .
H15A H 0.434586 0.469305 0.926498 0.081 Uiso 1 1 calc R U . . .
H15B H 0.487568 0.382687 0.923898 0.081 Uiso 1 1 calc R U . . .
H15C H 0.411709 0.419773 0.845132 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2414(3) 0.7031(3) 0.8458(2) 0.0416(10) Uani 1 1 d . . . . .
H5 H 0.178089 0.712819 0.825310 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1436(3) 0.3254(3) 0.5091(3) 0.0474(11) Uani 1 1 d . . . . .
H22 H 0.140520 0.306827 0.459163 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1552(3) 0.5352(3) 0.6170(3) 0.0432(10) Uani 1 1 d . . . . .
H17 H 0.152941 0.568224 0.569823 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6848(3) 0.5110(4) 0.9004(3) 0.0586(14) Uani 1 1 d . . . . .
H12 H 0.745639 0.491539 0.920358 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6203(3) 0.4623(3) 0.9117(3) 0.0553(12) Uani 1 1 d . . . . .
H11 H 0.636976 0.410546 0.941271 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1065(16) . ?
Cl2 Al1 2.1389(16) . ?
Al1 N1 1.823(3) . ?
Al1 N2 1.868(3) . ?
O1 C7 1.332(4) . ?
O1 C16 1.455(5) . ?
N1 C1 1.377(5) . ?
N1 C9 1.444(5) . ?
N2 C7 1.313(5) . ?
N2 C17 1.490(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(6) . ?
C4 C5 1.367(6) . ?
C18 C23 1.389(6) . ?
C18 C19 1.371(6) . ?
C18 C17 1.494(6) . ?
C6 C7 1.434(6) . ?
C6 C1 1.425(5) . ?
C6 C5 1.402(5) . ?
C10 C9 1.401(6) . ?
C10 C15 1.501(6) . ?
C10 C11 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C20 C19 1.375(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C1 C2 1.408(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.373(6) . ?
C14 C8 1.505(6) . ?
C14 C13 1.410(6) . ?
C14 C9 1.385(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(6) . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.363(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.547(6) . ?
C19 H19 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 1.0000 . ?
C12 H12 0.9500 . ?
C12 C11 1.361(7) . ?
C11 H11 0.9500 . ?

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
Cl1 Al1 Cl2 106.91(6) . . ?
N1 Al1 Cl1 113.35(12) . . ?
N1 Al1 Cl2 116.49(12) . . ?
N1 Al1 N2 97.63(15) . . ?
N2 Al1 Cl1 113.34(12) . . ?
N2 Al1 Cl2 109.04(12) . . ?
C7 O1 C16 108.3(3) . . ?
C1 N1 Al1 126.4(3) . . ?
C1 N1 C9 117.7(3) . . ?
C9 N1 Al1 115.9(2) . . ?
C7 N2 Al1 122.1(3) . . ?
C7 N2 C17 110.8(3) . . ?
C17 N2 Al1 126.4(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C23 C18 C17 120.0(4) . . ?
C19 C18 C23 118.1(4) . . ?
C19 C18 C17 121.9(4) . . ?
C1 C6 C7 121.9(3) . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C1 119.9(4) . . ?
C9 C10 C15 121.0(4) . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 C15 120.5(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(5) . . ?
O1 C7 C6 117.8(3) . . ?
N2 C7 O1 113.9(4) . . ?
N2 C7 C6 128.2(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
N1 C1 C6 121.9(4) . . ?
N1 C1 C2 121.6(4) . . ?
C2 C1 C6 116.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C13 C14 C8 121.2(4) . . ?
C9 C14 C8 121.2(4) . . ?
C9 C14 C13 117.6(4) . . ?
C14 C8 H8A 109.5 . . ?
C14 C8 H8B 109.5 . . ?
C14 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
O1 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
O1 C16 C17 105.4(3) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C10 C9 N1 118.6(3) . . ?
C14 C9 N1 120.1(4) . . ?
C14 C9 C10 121.3(4) . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N2 C17 C18 113.4(3) . . ?
N2 C17 C16 100.2(3) . . ?
N2 C17 H17 109.1 . . ?
C18 C17 C16 115.6(4) . . ?
C18 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Al1 N1 C1 -134.6(3) . . . . ?
Cl1 Al1 N1 C9 45.9(3) . . . . ?
Cl1 Al1 N2 C7 132.9(3) . . . . ?
Cl1 Al1 N2 C17 -57.6(3) . . . . ?
Cl2 Al1 N1 C1 100.7(3) . . . . ?
Cl2 Al1 N1 C9 -78.8(3) . . . . ?
Cl2 Al1 N2 C7 -108.1(3) . . . . ?
Cl2 Al1 N2 C17 61.3(3) . . . . ?
Al1 N1 C1 C6 9.5(5) . . . . ?
Al1 N1 C1 C2 -171.7(3) . . . . ?
Al1 N1 C9 C10 -89.1(4) . . . . ?
Al1 N1 C9 C14 88.6(4) . . . . ?
Al1 N2 C7 O1 173.7(3) . . . . ?
Al1 N2 C7 C6 -7.0(6) . . . . ?
Al1 N2 C17 C18 57.0(5) . . . . ?
Al1 N2 C17 C16 -179.2(3) . . . . ?
O1 C16 C17 N2 11.1(4) . . . . ?
O1 C16 C17 C18 133.4(4) . . . . ?
N1 Al1 N2 C7 13.4(3) . . . . ?
N1 Al1 N2 C17 -177.2(3) . . . . ?
N1 C1 C2 C3 178.9(4) . . . . ?
N2 Al1 N1 C1 -15.0(3) . . . . ?
N2 Al1 N1 C9 165.5(3) . . . . ?
C4 C3 C2 C1 1.3(7) . . . . ?
C18 C23 C22 C21 -0.3(6) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C7 O1 C16 C17 -10.4(5) . . . . ?
C7 N2 C17 C18 -132.6(4) . . . . ?
C7 N2 C17 C16 -8.7(4) . . . . ?
C7 C6 C1 N1 1.7(6) . . . . ?
C7 C6 C1 C2 -177.1(4) . . . . ?
C7 C6 C5 C4 178.4(4) . . . . ?
C21 C20 C19 C18 -1.1(7) . . . . ?
C1 N1 C9 C10 91.4(4) . . . . ?
C1 N1 C9 C14 -91.0(4) . . . . ?
C1 C6 C7 O1 176.4(3) . . . . ?
C1 C6 C7 N2 -2.8(6) . . . . ?
C1 C6 C5 C4 -0.7(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C14 C13 C12 C11 -3.7(7) . . . . ?
C8 C14 C13 C12 179.3(4) . . . . ?
C8 C14 C9 N1 7.3(6) . . . . ?
C8 C14 C9 C10 -175.2(4) . . . . ?
C23 C18 C19 C20 1.2(7) . . . . ?
C23 C18 C17 N2 -119.8(4) . . . . ?
C23 C18 C17 C16 125.2(4) . . . . ?
C13 C14 C9 N1 -174.0(4) . . . . ?
C13 C14 C9 C10 3.6(6) . . . . ?
C13 C12 C11 C10 2.8(8) . . . . ?
C16 O1 C7 N2 5.1(5) . . . . ?
C16 O1 C7 C6 -174.2(4) . . . . ?
C9 N1 C1 C6 -171.0(3) . . . . ?
C9 N1 C1 C2 7.8(5) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C14 C13 C12 0.6(6) . . . . ?
C19 C18 C23 C22 -0.4(6) . . . . ?
C19 C18 C17 N2 58.6(5) . . . . ?
C19 C18 C17 C16 -56.3(5) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C15 C10 C9 N1 -7.8(6) . . . . ?
C15 C10 C9 C14 174.6(4) . . . . ?
C15 C10 C11 C12 -177.8(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C5 C6 C7 O1 -2.6(5) . . . . ?
C5 C6 C7 N2 178.2(4) . . . . ?
C5 C6 C1 N1 -179.3(3) . . . . ?
C5 C6 C1 C2 1.9(5) . . . . ?
C17 N2 C7 O1 2.8(5) . . . . ?
C17 N2 C7 C6 -177.9(4) . . . . ?
C17 C18 C23 C22 178.1(4) . . . . ?
C17 C18 C19 C20 -177.3(4) . . . . ?
C11 C10 C9 N1 173.0(4) . . . . ?
C11 C10 C9 C14 -4.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mx42_20
_database_code_depnum_ccdc_archive 'CCDC 2132491'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Al Cl2 N2 O'
_chemical_formula_sum            'C18 H19 Al Cl2 N2 O'
_chemical_formula_weight         377.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   8.05680(10)
_cell_length_b                   9.7524(2)
_cell_length_c                   12.7427(2)
_cell_angle_alpha                73.1720(10)
_cell_angle_beta                 75.0700(10)
_cell_angle_gamma                72.673(2)
_cell_volume                     898.63(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23924
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34610
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.961
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                9459
_reflns_number_total             10032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 4095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10032
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C35(H35), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C10(H10), C8(H8), C11(H11), C2(H2), C3(H3), C4(H4), C5(H5),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.79017(7) 1.27259(6) 0.01652(4) 0.02949(12) Uani 1 1 d . . . . .
Cl2 Cl 0.49624(6) 1.28853(5) -0.14659(4) 0.02881(11) Uani 1 1 d . . . . .
Cl3 Cl 0.19800(6) 0.72010(6) 0.47444(4) 0.02767(11) Uani 1 1 d . . . . .
Cl4 Cl -0.13318(7) 0.98770(5) 0.34985(4) 0.02907(11) Uani 1 1 d . . . . .
Al1 Al 0.70515(7) 1.14922(6) -0.06397(5) 0.01776(11) Uani 1 1 d . . . . .
Al2 Al -0.04402(7) 0.75878(6) 0.42072(5) 0.01786(11) Uani 1 1 d . . . . .
O1 O 0.64600(19) 0.75427(15) 0.12767(11) 0.0218(3) Uani 1 1 d . . . . .
O2 O -0.4094(2) 0.55837(16) 0.63317(12) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.8811(2) 1.04152(18) -0.15271(13) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.6394(2) 0.99044(18) 0.04608(13) 0.0177(3) Uani 1 1 d . . . . .
N3 N -0.0397(2) 0.64117(18) 0.33082(13) 0.0192(3) Uani 1 1 d . . . . .
N4 N -0.2145(2) 0.69292(18) 0.54044(13) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.9703(2) 1.1302(2) -0.24970(16) 0.0187(4) Uani 1 1 d . . . . .
C13 C 1.0805(3) 1.2071(2) -0.23623(17) 0.0232(4) Uani 1 1 d . . . . .
H13 H 1.103964 1.194887 -0.164320 0.028 Uiso 1 1 calc R U . . .
C9 C 1.1570(3) 1.3025(2) -0.32841(19) 0.0288(5) Uani 1 1 d . . . . .
H9 H 1.230015 1.356884 -0.318831 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1259(3) 1.3173(2) -0.43361(19) 0.0294(5) Uani 1 1 d . . . . .
H10 H 1.178567 1.381450 -0.496263 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0185(3) 1.2392(2) -0.44781(18) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.999493 1.248157 -0.520286 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9384(3) 1.1474(2) -0.35575(17) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.861666 1.096275 -0.365291 0.028 Uiso 1 1 calc R U . . .
C1 C 0.9198(2) 0.8912(2) -0.14162(15) 0.0171(3) Uani 1 1 d . . . . .
C2 C 1.0542(3) 0.8206(2) -0.21837(16) 0.0202(4) Uani 1 1 d . . . . .
H2 H 1.117914 0.878726 -0.279452 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0956(3) 0.6699(2) -0.20715(17) 0.0236(4) Uani 1 1 d . . . . .
H3 H 1.188171 0.626547 -0.259701 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0036(3) 0.5798(2) -0.11977(18) 0.0254(4) Uani 1 1 d . . . . .
H4 H 1.031041 0.476435 -0.113674 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8732(3) 0.6436(2) -0.04312(17) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.810782 0.583167 0.016868 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8295(2) 0.7977(2) -0.05143(15) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.7019(2) 0.8529(2) 0.03884(15) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.5114(3) 0.8355(2) 0.20371(17) 0.0239(4) Uani 1 1 d . . . . .
H14A H 0.529834 0.793651 0.281647 0.029 Uiso 1 1 calc R U . . .
H14B H 0.391127 0.833302 0.199730 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5376(3) 0.9934(2) 0.16182(16) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.616056 1.005270 0.206285 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3702(3) 1.1195(2) 0.16547(17) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.407014 1.213781 0.127062 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2336(3) 1.1104(3) 0.1065(2) 0.0299(5) Uani 1 1 d . . . . .
H17A H 0.290913 1.095117 0.031607 0.045 Uiso 1 1 calc R U . . .
H17B H 0.140930 1.202521 0.100553 0.045 Uiso 1 1 calc R U . . .
H17C H 0.180678 1.027633 0.149285 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2913(3) 1.1255(3) 0.28757(18) 0.0285(4) Uani 1 1 d . . . . .
H18A H 0.187794 1.209247 0.290815 0.043 Uiso 1 1 calc R U . . .
H18B H 0.380194 1.137523 0.322024 0.043 Uiso 1 1 calc R U . . .
H18C H 0.255618 1.033675 0.327939 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0959(3) 0.6457(2) 0.23134(16) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.0773(3) 0.7662(2) 0.14051(17) 0.0243(4) Uani 1 1 d . . . . .
H22 H -0.025605 0.845141 0.143591 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2096(3) 0.7713(3) 0.04492(18) 0.0319(5) Uani 1 1 d . . . . .
H23 H 0.196639 0.853653 -0.016874 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3589(3) 0.6570(3) 0.04013(19) 0.0343(5) Uani 1 1 d . . . . .
H24 H 0.447265 0.659374 -0.025742 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3805(3) 0.5387(3) 0.1311(2) 0.0351(5) Uani 1 1 d . . . . .
H25 H 0.484753 0.461021 0.127975 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2501(3) 0.5332(3) 0.22707(19) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.266252 0.452611 0.289761 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1488(2) 0.5470(2) 0.35029(16) 0.0180(3) Uani 1 1 d . . . . .
C28 C -0.1369(3) 0.4653(2) 0.27209(17) 0.0219(4) Uani 1 1 d . . . . .
H28 H -0.053463 0.476578 0.204156 0.026 Uiso 1 1 calc R U . . .
C29 C -0.2432(3) 0.3699(2) 0.29211(18) 0.0249(4) Uani 1 1 d . . . . .
H29 H -0.231709 0.316906 0.237718 0.030 Uiso 1 1 calc R U . . .
C30 C -0.3679(3) 0.3493(2) 0.3907(2) 0.0268(4) Uani 1 1 d . . . . .
H30 H -0.439686 0.282253 0.403832 0.032 Uiso 1 1 calc R U . . .
C31 C -0.3848(3) 0.4273(2) 0.46809(18) 0.0226(4) Uani 1 1 d . . . . .
H31 H -0.470227 0.414884 0.534978 0.027 Uiso 1 1 calc R U . . .
C32 C -0.2770(2) 0.5263(2) 0.45010(16) 0.0181(4) Uani 1 1 d . . . . .
C33 C -0.2966(2) 0.5957(2) 0.53978(16) 0.0183(4) Uani 1 1 d . . . . .
C34 C -0.3862(3) 0.6241(3) 0.71605(18) 0.0266(4) Uani 1 1 d . . . . .
H34A H -0.316688 0.549298 0.769801 0.032 Uiso 1 1 calc R U . . .
H34B H -0.502050 0.669221 0.757541 0.032 Uiso 1 1 calc R U . . .
C35 C -0.2855(3) 0.7423(2) 0.64702(16) 0.0197(4) Uani 1 1 d . . . . .
H35 H -0.185304 0.735025 0.682674 0.024 Uiso 1 1 calc R U . . .
C36 C -0.3990(3) 0.9010(2) 0.62831(17) 0.0215(4) Uani 1 1 d . . . . .
H36 H -0.319191 0.966742 0.582714 0.026 Uiso 1 1 calc R U . . .
C37 C -0.5444(3) 0.9247(3) 0.56310(19) 0.0266(4) Uani 1 1 d . . . . .
H37A H -0.490269 0.912511 0.487101 0.040 Uiso 1 1 calc R U . . .
H37B H -0.620543 1.024545 0.560022 0.040 Uiso 1 1 calc R U . . .
H37C H -0.615525 0.852196 0.600444 0.040 Uiso 1 1 calc R U . . .
C38 C -0.4763(3) 0.9465(3) 0.73966(19) 0.0304(5) Uani 1 1 d . . . . .
H38A H -0.566566 0.892674 0.782681 0.046 Uiso 1 1 calc R U . . .
H38B H -0.530015 1.052834 0.725637 0.046 Uiso 1 1 calc R U . . .
H38C H -0.381670 0.923030 0.781974 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1298(7) . ?
Cl2 Al1 2.1237(7) . ?
Cl3 Al2 2.1244(7) . ?
Cl4 Al2 2.1278(7) . ?
Al1 N1 1.8347(17) . ?
Al1 N2 1.8691(17) . ?
Al2 N3 1.8292(17) . ?
Al2 N4 1.8719(17) . ?
O1 C7 1.332(2) . ?
O1 C14 1.461(2) . ?
O2 C33 1.328(2) . ?
O2 C34 1.459(3) . ?
N1 C12 1.444(2) . ?
N1 C1 1.377(2) . ?
N2 C7 1.306(3) . ?
N2 C15 1.495(2) . ?
N3 C21 1.444(2) . ?
N3 C27 1.383(3) . ?
N4 C33 1.311(3) . ?
N4 C35 1.489(2) . ?
C12 C13 1.388(3) . ?
C12 C11 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C9 1.401(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C1 C2 1.416(3) . ?
C1 C6 1.428(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(3) . ?
C6 C7 1.445(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.519(3) . ?
C16 C18 1.533(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.393(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(3) . ?
C27 C32 1.423(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.417(3) . ?
C32 C33 1.442(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.537(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.531(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.531(3) . ?
C36 C38 1.530(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
Cl2 Al1 Cl1 109.61(3) . . ?
N1 Al1 Cl1 115.62(6) . . ?
N1 Al1 Cl2 113.30(6) . . ?
N1 Al1 N2 97.56(7) . . ?
N2 Al1 Cl1 106.90(6) . . ?
N2 Al1 Cl2 113.26(6) . . ?
Cl3 Al2 Cl4 109.69(3) . . ?
N3 Al2 Cl3 114.73(6) . . ?
N3 Al2 Cl4 112.97(6) . . ?
N3 Al2 N4 97.90(7) . . ?
N4 Al2 Cl3 110.30(6) . . ?
N4 Al2 Cl4 110.73(6) . . ?
C7 O1 C14 107.61(15) . . ?
C33 O2 C34 107.39(15) . . ?
C12 N1 Al1 114.06(12) . . ?
C1 N1 Al1 126.50(13) . . ?
C1 N1 C12 119.03(15) . . ?
C7 N2 Al1 123.61(13) . . ?
C7 N2 C15 108.45(15) . . ?
C15 N2 Al1 127.08(13) . . ?
C21 N3 Al2 115.53(13) . . ?
C27 N3 Al2 126.74(13) . . ?
C27 N3 C21 117.71(15) . . ?
C33 N4 Al2 123.24(13) . . ?
C33 N4 C35 108.71(16) . . ?
C35 N4 Al2 128.00(13) . . ?
C13 C12 N1 119.49(17) . . ?
C13 C12 C11 119.51(18) . . ?
C11 C12 N1 120.87(18) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C9 120.2(2) . . ?
C9 C13 H13 119.9 . . ?
C13 C9 H9 120.1 . . ?
C10 C9 C13 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C8 C10 C9 120.3(2) . . ?
C8 C10 H10 119.9 . . ?
C10 C8 H8 120.0 . . ?
C10 C8 C11 120.0(2) . . ?
C11 C8 H8 120.0 . . ?
C12 C11 H11 119.9 . . ?
C8 C11 C12 120.3(2) . . ?
C8 C11 H11 119.9 . . ?
N1 C1 C2 121.56(16) . . ?
N1 C1 C6 122.14(17) . . ?
C2 C1 C6 116.29(17) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.00(18) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.18(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.72(19) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.43(19) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.09(17) . . ?
C5 C6 C1 120.36(17) . . ?
C5 C6 C7 117.36(17) . . ?
O1 C7 C6 117.59(17) . . ?
N2 C7 O1 115.11(17) . . ?
N2 C7 C6 127.22(17) . . ?
O1 C14 H14A 111.0 . . ?
O1 C14 H14B 111.0 . . ?
O1 C14 C15 103.84(15) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N2 C15 C14 101.16(15) . . ?
N2 C15 H15 108.4 . . ?
N2 C15 C16 113.16(15) . . ?
C14 C15 H15 108.4 . . ?
C16 C15 C14 116.81(16) . . ?
C16 C15 H15 108.4 . . ?
C15 C16 H16 107.5 . . ?
C15 C16 C18 108.68(17) . . ?
C17 C16 C15 114.15(18) . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 111.36(17) . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 N3 120.25(18) . . ?
C26 C21 N3 120.43(18) . . ?
C26 C21 C22 119.26(18) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.1(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N3 C27 C28 121.48(17) . . ?
N3 C27 C32 121.79(17) . . ?
C28 C27 C32 116.72(18) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.54(19) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.44(19) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.87(19) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.10(19) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C33 122.70(17) . . ?
C31 C32 C27 120.32(17) . . ?
C31 C32 C33 116.86(17) . . ?
O2 C33 C32 117.62(17) . . ?
N4 C33 O2 115.10(17) . . ?
N4 C33 C32 127.28(18) . . ?
O2 C34 H34A 110.9 . . ?
O2 C34 H34B 110.9 . . ?
O2 C34 C35 104.16(15) . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
N4 C35 C34 101.10(15) . . ?
N4 C35 H35 109.6 . . ?
N4 C35 C36 111.63(16) . . ?
C34 C35 H35 109.6 . . ?
C36 C35 C34 115.03(17) . . ?
C36 C35 H35 109.6 . . ?
C35 C36 H36 107.4 . . ?
C35 C36 C37 112.66(17) . . ?
C37 C36 H36 107.4 . . ?
C38 C36 C35 110.45(17) . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C37 111.32(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Cl1 Al1 N1 C12 -65.76(14) . . . . ?
Cl1 Al1 N1 C1 121.69(15) . . . . ?
Cl1 Al1 N2 C7 -126.61(15) . . . . ?
Cl1 Al1 N2 C15 41.48(16) . . . . ?
Cl2 Al1 N1 C12 61.96(14) . . . . ?
Cl2 Al1 N1 C1 -110.59(15) . . . . ?
Cl2 Al1 N2 C7 112.57(15) . . . . ?
Cl2 Al1 N2 C15 -79.35(15) . . . . ?
Cl3 Al2 N3 C21 -56.01(15) . . . . ?
Cl3 Al2 N3 C27 122.06(15) . . . . ?
Cl3 Al2 N4 C33 -123.12(14) . . . . ?
Cl3 Al2 N4 C35 59.72(16) . . . . ?
Cl4 Al2 N3 C21 70.74(14) . . . . ?
Cl4 Al2 N3 C27 -111.20(15) . . . . ?
Cl4 Al2 N4 C33 115.27(15) . . . . ?
Cl4 Al2 N4 C35 -61.89(16) . . . . ?
Al1 N1 C12 C13 70.1(2) . . . . ?
Al1 N1 C12 C11 -105.66(18) . . . . ?
Al1 N1 C1 C2 177.13(14) . . . . ?
Al1 N1 C1 C6 -4.0(3) . . . . ?
Al1 N2 C7 O1 177.01(13) . . . . ?
Al1 N2 C7 C6 0.2(3) . . . . ?
Al1 N2 C15 C14 174.28(13) . . . . ?
Al1 N2 C15 C16 48.5(2) . . . . ?
Al2 N3 C21 C22 -75.8(2) . . . . ?
Al2 N3 C21 C26 101.3(2) . . . . ?
Al2 N3 C27 C28 177.64(14) . . . . ?
Al2 N3 C27 C32 -3.0(3) . . . . ?
Al2 N4 C33 O2 178.00(13) . . . . ?
Al2 N4 C33 C32 -1.8(3) . . . . ?
Al2 N4 C35 C34 -168.36(14) . . . . ?
Al2 N4 C35 C36 68.8(2) . . . . ?
O1 C14 C15 N2 18.85(19) . . . . ?
O1 C14 C15 C16 142.14(17) . . . . ?
O2 C34 C35 N4 -18.1(2) . . . . ?
O2 C34 C35 C36 102.32(19) . . . . ?
N1 Al1 N2 C7 -6.86(17) . . . . ?
N1 Al1 N2 C15 161.22(15) . . . . ?
N1 C12 C13 C9 -175.02(18) . . . . ?
N1 C12 C11 C8 176.75(17) . . . . ?
N1 C1 C2 C3 179.12(18) . . . . ?
N1 C1 C6 C5 179.95(18) . . . . ?
N1 C1 C6 C7 -5.2(3) . . . . ?
N2 Al1 N1 C12 -178.64(13) . . . . ?
N2 Al1 N1 C1 8.81(17) . . . . ?
N2 C15 C16 C17 63.0(2) . . . . ?
N2 C15 C16 C18 -172.03(17) . . . . ?
N3 Al2 N4 C33 -3.01(17) . . . . ?
N3 Al2 N4 C35 179.83(15) . . . . ?
N3 C21 C22 C23 179.20(18) . . . . ?
N3 C21 C26 C25 -179.7(2) . . . . ?
N3 C27 C28 C29 178.96(18) . . . . ?
N3 C27 C32 C31 -179.06(18) . . . . ?
N3 C27 C32 C33 -3.1(3) . . . . ?
N4 Al2 N3 C21 -172.72(14) . . . . ?
N4 Al2 N3 C27 5.35(17) . . . . ?
N4 C35 C36 C37 52.5(2) . . . . ?
N4 C35 C36 C38 177.72(16) . . . . ?
C12 N1 C1 C2 4.9(3) . . . . ?
C12 N1 C1 C6 -176.26(17) . . . . ?
C12 C13 C9 C10 -1.5(3) . . . . ?
C13 C12 C11 C8 1.0(3) . . . . ?
C13 C9 C10 C8 0.5(3) . . . . ?
C9 C10 C8 C11 1.3(3) . . . . ?
C10 C8 C11 C12 -2.0(3) . . . . ?
C11 C12 C13 C9 0.8(3) . . . . ?
C1 N1 C12 C13 -116.8(2) . . . . ?
C1 N1 C12 C11 67.5(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C7 O1 -169.43(17) . . . . ?
C1 C6 C7 N2 7.3(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C6 C7 173.73(17) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 -174.34(19) . . . . ?
C5 C6 C7 O1 5.6(3) . . . . ?
C5 C6 C7 N2 -177.68(19) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 O1 C14 C15 -16.1(2) . . . . ?
C7 N2 C15 C14 -16.2(2) . . . . ?
C7 N2 C15 C16 -141.93(17) . . . . ?
C14 O1 C7 N2 6.3(2) . . . . ?
C14 O1 C7 C6 -176.59(16) . . . . ?
C14 C15 C16 C17 -53.9(2) . . . . ?
C14 C15 C16 C18 71.1(2) . . . . ?
C15 N2 C7 O1 7.0(2) . . . . ?
C15 N2 C7 C6 -169.77(18) . . . . ?
C21 N3 C27 C28 -4.3(3) . . . . ?
C21 N3 C27 C32 175.06(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C21 C26 C25 -2.7(3) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C21 1.0(4) . . . . ?
C26 C21 C22 C23 2.1(3) . . . . ?
C27 N3 C21 C22 106.0(2) . . . . ?
C27 N3 C21 C26 -77.0(2) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C27 C32 C33 O2 -174.03(17) . . . . ?
C27 C32 C33 N4 5.8(3) . . . . ?
C28 C27 C32 C31 0.4(3) . . . . ?
C28 C27 C32 C33 176.29(17) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C30 C31 C32 C33 -175.91(18) . . . . ?
C31 C32 C33 O2 2.0(3) . . . . ?
C31 C32 C33 N4 -178.19(18) . . . . ?
C32 C27 C28 C29 -0.5(3) . . . . ?
C33 O2 C34 C35 16.8(2) . . . . ?
C33 N4 C35 C34 14.1(2) . . . . ?
C33 N4 C35 C36 -108.65(18) . . . . ?
C34 O2 C33 N4 -8.4(2) . . . . ?
C34 O2 C33 C32 171.41(17) . . . . ?
C34 C35 C36 C37 -61.9(2) . . . . ?
C34 C35 C36 C38 63.3(2) . . . . ?
C35 N4 C33 O2 -4.4(2) . . . . ?
C35 N4 C33 C32 175.86(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dd_tbutipralcl2_auto
_database_code_depnum_ccdc_archive 'CCDC 2132492'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H47 Al Cl2 N2 O, C6 H4 F2'
_chemical_formula_sum            'C54 H51 Al Cl2 F2 N2 O'
_chemical_formula_weight         879.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.05910(10)
_cell_length_b                   10.2551(2)
_cell_length_c                   12.5367(2)
_cell_angle_alpha                113.677(2)
_cell_angle_beta                 95.1890(10)
_cell_angle_gamma                102.2070(10)
_cell_volume                     1135.18(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34343
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.4260
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45509
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.947
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -27.00   0.50    0.15    --  -47.74 -72.00  49.00  184
  2  ω     27.00 120.00   0.50    0.15    --   47.74  72.00 179.00  186
  3  ω    -24.00  68.00   0.50    0.15    --   47.74 -72.00  49.00  184
  4  ω   -163.00 -71.00   0.50    0.60    --  -91.75 -72.00  49.00  184
  5  ω   -112.00 -19.00   0.50    0.60    --  -91.75  72.00 179.00  186
  6  ω     93.00 178.00   0.50    0.60    --  113.25  72.00 179.00  170
  7  ω     42.00 134.00   0.50    0.60    --  113.25 -72.00  49.00  184
  8  ω    -63.00 -32.00   0.50    0.15    --   10.00 164.00 114.36   62
  9  ω     -7.00  23.00   0.50    0.15    --   26.00  99.00 -87.20   60
 10  ω     -3.00  42.00   0.50    0.15    --   26.00  91.00  93.96   90
 11  ω      1.00  27.00   0.50    0.15    --   34.00  98.00-126.58   52
 12  ω     13.00  42.00   0.50    0.15    --   42.00  91.00 -66.43   58
 13  ω     17.00  43.00   0.50    0.15    --   46.00  90.00 176.05   52
 14  ω    -68.00  25.00   0.50    0.15    --  -47.74  72.00 179.00  186
 15  ω   -122.00 -35.00   0.50    0.15    --  -47.74 -19.00   0.00  174
 16  ω   -119.00 -25.00   0.50    0.15    --  -47.74 -77.00  60.00  188
 17  ω   -119.00 -25.00   0.50    0.15    --  -47.74 -77.00 -90.00  188
 18  ω    -86.00 -13.00   0.50    0.15    --  -47.74 125.00 150.00  146
 19  ω   -121.00 -35.00   0.50    0.15    --  -47.74 -38.00 -90.00  172
 20  ω     36.00 121.00   0.50    0.15    --   47.74  38.00  30.00  170
 21  ω     27.00 122.00   0.50    0.15    --   50.00  77.00  45.20  190
 22  ω     29.00 122.00   0.50    0.15    --   50.00  72.00 101.52  186
 23  ω     32.00 126.00   0.50    0.15    --   54.00  76.00 114.00  188
 24  ω     31.00 126.00   0.50    0.15    --   54.00  77.00 133.67  190
 25  ω     37.00 131.00   0.50    0.15    --   58.00  73.00 -43.25  188
 26  ω     35.00 131.00   0.50    0.15    --   58.00  77.00-123.89  192
 27  ω     37.00 131.00   0.50    0.15    --   58.00  73.00  20.97  188
 28  ω    -72.00 -42.00   0.50    0.15    --  -62.00 -71.00-146.02   60
 29  ω     40.00  66.00   0.50    0.15    --   62.00  75.00 -27.33   52
 30  ω     40.00  82.00   0.50    0.15    --   62.00  75.00-178.35   84
 31  ω    -72.00 -46.00   0.50    0.15    --  -66.00 -69.00   2.78   52
 32  ω    -73.00 -48.00   0.50    0.15    --  -66.00 -65.00  30.40   50
 33  ω    -79.00 -47.00   0.50    0.15    --  -66.00 -70.00 -24.95   64
 34  ω    -72.00 -46.00   0.50    0.15    --  -66.00 -70.00-161.00   52
 35  ω    -77.00 -51.00   0.50    0.60    --  -74.00 -76.00 -64.44   52
 36  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -69.00  83.37   50
 37  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -69.00 -45.88   50
 38  ω    -79.00 -53.00   0.50    0.60    --  -74.00 -73.00 -88.52   52
 39  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -71.00-155.83   50
 40  ω    -76.00 -51.00   0.50    0.60    --  -74.00 -76.00-120.67   50
 41  ω   -145.00-114.00   0.50    0.60    --  -74.00 -73.00 -88.52   62
 42  ω    -89.00 -54.00   0.50    0.60    --  -74.00 -72.00 141.80   70
 43  ω    -78.00 -52.00   0.50    0.60    --  -74.00 -75.00  47.16   52
 44  ω    -80.00 -52.00   0.50    0.60    --  -74.00 -75.00   8.44   56
 45  ω    -81.00 -54.00   0.50    0.60    --  -74.00 -71.00  69.11   54
 46  ω    -88.00 -60.00   0.50    0.60    --  -78.00 -66.00-120.93   56
 47  ω    -97.00 -61.00   0.50    0.60    --  -78.00 -65.00 114.16   72
 48  ω    -82.00 -56.00   0.50    0.60    --  -78.00 -74.00 165.00   52
 49  ω    -93.00 -61.00   0.50    0.60    --  -82.00 -72.00  26.35   64
 50  ω   -143.00-117.00   0.50    0.60    --  -82.00 -66.00 169.00   52
 51  ω    -89.00 -63.00   0.50    0.60    --  -82.00 -68.00 101.99   52
 52  ω    -98.00 -64.00   0.50    0.60    --  -82.00 -66.00 169.00   68
 53  ω    -86.00 -60.00   0.50    0.60    --  -82.00 -74.00  77.35   52
 54  ω   -107.00 -63.00   0.50    0.60    --  -82.00 -73.00 148.22   88
 55  ω    -87.00 -61.00   0.50    0.60    --  -82.00 -73.00-161.87   52
 56  ω    -95.00 -69.00   0.50    0.60    --  -90.00 -74.00-165.08   52
 57  ω    -93.00 -67.00   0.50    0.60    --  -90.00 -76.00 -98.30   52
 58  ω   -161.00-129.00   0.50    0.60    --  -90.00 -76.00 -98.30   64
 59  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -77.00-120.00   52
 60  ω    -97.00 -71.00   0.50    0.60    --  -91.75 -77.00-150.00   52
 61  ω   -104.00 -73.00   0.50    0.60    --  -91.75 -66.00  30.38   62
 62  ω    -94.00 -69.00   0.50    0.60    --  -91.75 -77.00 150.00   50
 63  ω   -110.00 -75.00   0.50    0.60    --  -91.75 -68.00 -59.37   70
 64  ω   -158.00-124.00   0.50    0.60    --  -91.75 -77.00 150.00   68
 65  ω    -99.00 -73.00   0.50    0.60    --  -91.75 -66.00 -55.44   52
 66  ω    -96.00 -70.00   0.50    0.60    --  -91.75 -77.00  60.00   52
 67  ω   -114.00 -71.00   0.50    0.60    --  -91.75 -73.00 102.45   86
 68  ω   -163.00-117.00   0.50    0.60    --  -91.75 -66.00 -55.44   92
 69  ω    -97.00 -71.00   0.50    0.60    --  -91.75 -77.00 -30.00   52
 70  ω   -110.00 -75.00   0.50    0.60    --  -91.75 -67.00 155.02   70
 71  ω    -94.00 -69.00   0.50    0.60    --  -91.75 -77.00-180.00   50
 72  ω   -163.00-107.00   0.50    0.60    --  -91.75 -77.00-180.00  112
 73  ω    -96.00 -70.00   0.50    0.60    --  -91.75 -75.00-135.06   52
 74  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -76.00 127.13   52
 75  ω    -99.00 -73.00   0.50    0.60    --  -91.75 -73.00 -21.92   52
 76  ω    -97.00 -72.00   0.50    0.60    --  -91.75 -69.00  67.46   50
 77  ω   -152.00-125.00   0.50    0.60    --  -91.75 -69.00  67.46   54
 78  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -77.00 -69.59   52
 79  ω    -99.00 -70.00   0.50    0.60    --  -91.75 -77.00   0.00   58
 80  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -76.00  15.27   52
 81  ω   -145.00-119.00   0.50    0.60    --  -91.75 -77.00   0.00   52
 82  ω   -160.00-124.00   0.50    0.60    --  -91.75 -75.00-135.06   72
 83  ω     59.00 100.00   0.50    0.60    --  113.25 -94.00  90.00   82
 84  ω    147.00 175.00   0.50    0.60    --  113.25  45.00 120.00   56
 85  ω    108.00 140.00   0.50    0.60    --  113.25  45.00 120.00   64
 86  ω    132.00 167.00   0.50    0.60    --  113.25  77.00  60.00   70
 87  ω     96.00 125.00   0.50    0.60    --  113.25  77.00  60.00   58
 88  ω     91.00 124.00   0.50    0.60    --  113.25  77.00  30.00   66
 89  ω     92.00 119.00   0.50    0.60    --  113.25  77.00   0.00   54
 90  ω     91.00 175.00   0.50    0.60    --  113.25  77.00 -30.00  168
 91  ω     39.00  65.00   0.50    0.60    --  113.25 -30.00 -60.00   52
 92  ω     98.00 177.00   0.50    0.60    --  113.25  61.00 -90.00  158
 93  ω    105.00 130.00   0.50    0.60    --  113.25 -61.00 -90.00   50
 94  ω    147.00 177.00   0.50    0.60    --  113.25  77.00-150.00   60
 95  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 120.00  128
 96  ω     90.00 115.00   0.50    0.60    --  113.25 -77.00 150.00   50
 97  ω     45.00  77.00   0.50    0.60    --  113.25 -61.00 -90.00   64
 98  ω     45.00  85.00   0.50    0.60    --  113.25 -77.00 150.00   80
 99  ω     91.00 130.00   0.50    0.60    --  113.25  77.00-150.00   78
100  ω     42.00  68.00   0.50    0.60    --  113.25 -45.00 150.00   52
101  ω     42.00  68.00   0.50    0.60    --  113.25 -45.00-120.00   52
102  ω     74.00 106.00   0.50    0.60    --  113.25 -94.00  30.00   64
103  ω    134.00 173.00   0.50    0.60    --  113.25  77.00-120.00   78
104  ω    106.00 133.00   0.50    0.60    --  113.25  30.00-180.00   54
105  ω     99.00 138.00   0.50    0.60    --  113.25  61.00 -60.00   78
106  ω     97.00 129.00   0.50    0.60    --  113.25  77.00-120.00   64
107  ω     91.00 138.00   0.50    0.60    --  113.25  77.00 -60.00   94
108  ω    145.00 177.00   0.50    0.60    --  113.25  77.00 -60.00   64
109  ω    136.00 161.00   0.50    0.60    --  113.25  77.00 120.00   50
110  ω    146.00 178.00   0.50    0.60    --  113.25  77.00   0.00   64
111  ω     91.00 126.00   0.50    0.60    --  113.25  77.00 120.00   70
112  ω    145.00 173.00   0.50    0.60    --  113.25  77.00  30.00   56
113  ω    147.00 177.00   0.50    0.60    --  113.25  77.00-180.00   60
114  ω     91.00 140.00   0.50    0.60    --  113.25  77.00-180.00   98
115  ω     97.00 155.00   0.50    0.60    --  113.25  61.00  90.00  116
116  ω     75.00 104.00   0.50    0.60    --  113.25 -94.00-120.00   58
117  ω     43.00  88.00   0.50    0.60    --  113.25 -94.00  60.00   90
118  ω    104.00 153.00   0.50    0.60    --  113.25  61.00  60.00   98
119  ω     98.00 150.00   0.50    0.60    --  113.25  61.00-120.00  104
120  ω     47.00 104.00   0.50    0.60    --  113.25 -94.00   0.00  114
121  ω     45.00  75.00   0.50    0.60    --  113.25 -45.00  90.00   60
122  ω     48.00  74.00   0.50    0.60    --  113.25 -45.00 -90.00   52
123  ω     44.00  70.00   0.50    0.60    --  113.25 -94.00-120.00   52
124  ω     68.00 104.00   0.50    0.60    --  113.25 -94.00 -30.00   72
125  ω    131.00 175.00   0.50    0.60    --  113.25  45.00  30.00   88
126  ω     72.00 105.00   0.50    0.60    --  113.25 -94.00-180.00   66
127  ω    130.00 178.00   0.50    0.60    --  113.25  77.00 150.00   96
128  ω    100.00 127.00   0.50    0.60    --  113.25  77.00 150.00   54
129  ω    104.00 159.00   0.50    0.60    --  113.25  61.00   0.00  110
130  ω    136.00 177.00   0.50    0.60    --  113.25  45.00-150.00   82
131  ω    101.00 152.00   0.50    0.60    --  113.25  45.00 -30.00  102
132  ω     42.00 105.00   0.50    0.60    --  113.25 -94.00 -90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044521000
_diffrn_orient_matrix_UB_12      -0.1180498000
_diffrn_orient_matrix_UB_13      0.0457805000
_diffrn_orient_matrix_UB_21      0.0732492000
_diffrn_orient_matrix_UB_22      -0.0772121000
_diffrn_orient_matrix_UB_23      -0.1006043000
_diffrn_orient_matrix_UB_31      0.1419424000
_diffrn_orient_matrix_UB_32      0.0956695000
_diffrn_orient_matrix_UB_33      0.0806560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                8983
_reflns_number_total             9189
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 4132 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.2478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C10(H10), C23(H23), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C31(H31), C17(H17), C5(H5), C42(H42), C4(H4), C2(H2), C34(H34),
 C35(H35), C3(H3), C33(H33), C44(H44), C29(H29), C46(H46), C38(H38), C45(H45),
 C32(H32), C48(H48), C39(H39), C41(H41), C40(H40), C47(H47), C28(H28), C25(H25),
  C50(H50), C53(H53), C27(H27), C52(H52), C26(H26), C51(H51)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C8(H8A,H8B,
 H8C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46040(6) 0.73398(6) 0.33454(6) 0.03132(14) Uani 1 1 d . . . . .
Cl2 Cl 0.20168(7) 0.73021(7) 0.49763(5) 0.03390(15) Uani 1 1 d . . . . .
Al1 Al 0.32035(7) 0.59943(7) 0.39019(6) 0.01940(14) Uani 1 1 d . . . . .
O1 O 0.07105(18) 0.20810(19) 0.15232(15) 0.0245(3) Uani 1 1 d . . . . .
F2 F 0.7610(2) 0.45323(19) 0.83375(19) 0.0496(5) Uani 1 1 d . . . . .
F1 F 0.7008(2) 0.2681(2) 0.93247(18) 0.0549(5) Uani 1 1 d . . . . .
N1 N 0.40245(19) 0.4896(2) 0.44785(16) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.1927(2) 0.4423(2) 0.26155(17) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.3591(2) 0.3374(2) 0.40664(19) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.9051(2) 0.7979(2) 0.8103(2) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.1722(2) 0.3041(3) 0.24334(19) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.6388(2) 0.7026(2) 0.7462(2) 0.0182(4) Uani 1 1 d . . . . .
H15 H 0.631511 0.745328 0.827432 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5270(2) 0.5669(2) 0.53933(19) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.7531(2) 0.6027(3) 0.3264(2) 0.0212(5) Uani 1 1 d . . . . .
C36 C 0.3767(2) 0.6102(2) 0.6970(2) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.309782 0.612304 0.634081 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7705(2) 0.7156(2) 0.7176(2) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.7288(2) 0.3697(3) 0.3507(2) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.0994(2) 0.4482(3) 0.1651(2) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.049070 0.524925 0.200346 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8475(3) 0.7398(3) 0.3916(2) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.861892 0.783062 0.475823 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2470(2) 0.2464(2) 0.3095(2) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.6718(2) 0.5045(3) 0.3770(2) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.575032 0.465292 0.329672 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7765(2) 0.6509(2) 0.5971(2) 0.0188(4) Uani 1 1 d . . . . .
H17 H 0.865044 0.657159 0.575701 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2043(3) 0.0917(3) 0.2735(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.128087 0.032588 0.209326 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3710(3) 0.8730(3) 0.8100(2) 0.0259(5) Uani 1 1 d . . . . .
H42 H 0.372064 0.881902 0.737518 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3753(2) 0.7394(3) 0.8130(2) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.5180(2) 0.6291(2) 0.6599(2) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.2699(3) 0.0252(3) 0.3289(2) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.239479 -0.078530 0.304235 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4270(2) 0.2637(3) 0.4597(2) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.505191 0.319804 0.522488 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6591(2) 0.5779(2) 0.50706(19) 0.0168(4) Uani 1 1 d . . . . .
C34 C 0.8034(3) 0.6217(3) 0.1469(2) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.786103 0.581196 0.062643 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3244(2) 0.4588(3) 0.6969(2) 0.0215(5) Uani 1 1 d . . . . .
C35 C 0.7317(3) 0.5453(3) 0.2028(2) 0.0289(5) Uani 1 1 d . . . . .
H35 H 0.666663 0.451945 0.156040 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9788(3) 0.9338(3) 0.7937(3) 0.0299(5) Uani 1 1 d . . . . .
H22A H 1.002177 0.901663 0.714577 0.045 Uiso 1 1 calc R U . . .
H22B H 1.063947 0.988243 0.854230 0.045 Uiso 1 1 calc R U . . .
H22C H 0.917385 0.998354 0.801754 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1813(3) 0.4830(3) 0.0773(2) 0.0266(5) Uani 1 1 d . . . . .
H9 H 0.246731 0.584117 0.122004 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7036(3) 0.2110(3) 0.8143(3) 0.0339(6) Uani 1 1 d . . . . .
C21 C 1.0031(3) 0.6977(3) 0.7938(2) 0.0297(5) Uani 1 1 d . . . . .
H21A H 0.956277 0.607288 0.799540 0.045 Uiso 1 1 calc R U . . .
H21B H 1.087072 0.750101 0.855818 0.045 Uiso 1 1 calc R U . . .
H21C H 1.028301 0.671671 0.715624 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3824(3) 0.1128(3) 0.4223(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.429243 0.067562 0.460869 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8997(3) 0.7559(3) 0.2128(3) 0.0328(6) Uani 1 1 d . . . . .
H33 H 0.950378 0.807296 0.174414 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4110(3) 0.3940(3) 0.7394(2) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.505638 0.446367 0.773223 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0026(3) 0.2938(3) 0.1123(2) 0.0274(5) Uani 1 1 d . . . . .
H11A H -0.090017 0.297010 0.142496 0.033 Uiso 1 1 calc R U . . .
H11B H -0.024165 0.251199 0.024508 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8632(3) 0.3817(3) 0.3985(2) 0.0288(5) Uani 1 1 d . . . . .
H29 H 0.923683 0.476484 0.449258 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2233(3) 0.1757(3) 0.6844(3) 0.0361(6) Uani 1 1 d . . . . .
H46 H 0.189618 0.078947 0.678846 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3755(3) 0.7292(3) 0.9204(2) 0.0286(5) Uani 1 1 d . . . . .
H38 H 0.380715 0.639964 0.924696 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8791(3) 0.8493(3) 0.9373(2) 0.0338(6) Uani 1 1 d . . . . .
H20A H 0.824071 0.920840 0.951785 0.051 Uiso 1 1 calc R U . . .
H20B H 0.968075 0.896119 0.993521 0.051 Uiso 1 1 calc R U . . .
H20C H 0.828571 0.763968 0.947922 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7357(3) 0.3064(3) 0.7640(3) 0.0320(6) Uani 1 1 d . . . . .
C45 C 0.3605(3) 0.2530(3) 0.7328(3) 0.0325(6) Uani 1 1 d . . . . .
H45 H 0.421059 0.209813 0.761901 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9218(3) 0.8153(3) 0.3354(2) 0.0304(5) Uani 1 1 d . . . . .
H32 H 0.987942 0.908007 0.381566 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1856(3) 0.3814(3) 0.6510(2) 0.0280(5) Uani 1 1 d . . . . .
H48 H 0.124107 0.425163 0.623794 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0826(3) 0.4868(4) -0.0207(3) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.020149 0.387625 -0.068679 0.056 Uiso 1 1 calc R U . . .
H8B H 0.136244 0.519108 -0.071387 0.056 Uiso 1 1 calc R U . . .
H8C H 0.027976 0.556000 0.015017 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3680(3) 0.8501(3) 1.0221(2) 0.0375(6) Uani 1 1 d . . . . .
H39 H 0.367426 0.842135 1.094994 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3652(3) 0.9932(3) 0.9119(3) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.363851 1.084099 0.909036 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3614(3) 0.9803(3) 1.0175(3) 0.0367(6) Uani 1 1 d . . . . .
H40 H 0.354277 1.061284 1.086514 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1352(3) 0.2398(3) 0.6442(3) 0.0353(6) Uani 1 1 d . . . . .
H47 H 0.040273 0.187629 0.611911 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9102(3) 0.2561(4) 0.3727(3) 0.0387(7) Uani 1 1 d . . . . .
H28 H 1.001130 0.264846 0.408313 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6451(3) 0.2298(3) 0.2730(3) 0.0397(7) Uani 1 1 d . . . . .
H25 H 0.553079 0.219444 0.238630 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2675(3) 0.3752(4) 0.0259(3) 0.0386(6) Uani 1 1 d . . . . .
H12A H 0.332927 0.378876 0.090570 0.058 Uiso 1 1 calc R U . . .
H12B H 0.318955 0.402740 -0.028073 0.058 Uiso 1 1 calc R U . . .
H12C H 0.206032 0.274729 -0.017843 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6729(3) 0.0618(3) 0.7492(3) 0.0412(7) Uani 1 1 d . . . . .
H50 H 0.649334 -0.002967 0.785635 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7404(3) 0.2565(4) 0.6459(3) 0.0449(8) Uani 1 1 d . . . . .
H53 H 0.762761 0.322923 0.610781 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8242(4) 0.1181(4) 0.2950(3) 0.0476(9) Uani 1 1 d . . . . .
H27 H 0.856415 0.032439 0.276943 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7104(4) 0.1010(5) 0.5780(3) 0.0546(10) Uani 1 1 d . . . . .
H52 H 0.713569 0.061345 0.495830 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6934(4) 0.1054(3) 0.2446(4) 0.0532(9) Uani 1 1 d . . . . .
H26 H 0.635247 0.011147 0.189951 0.064 Uiso 1 1 calc R U . . .
C51 C 0.6763(4) 0.0069(4) 0.6320(3) 0.0479(8) Uani 1 1 d . . . . .
H51 H 0.655226 -0.097101 0.586059 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1223(8) . ?
Cl2 Al1 2.1342(8) . ?
Al1 N1 1.8468(19) . ?
Al1 N2 1.873(2) . ?
O1 C7 1.331(3) . ?
O1 C11 1.461(3) . ?
F2 C54 1.355(3) . ?
F1 C49 1.362(3) . ?
N1 C1 1.385(3) . ?
N1 C13 1.451(3) . ?
N2 C7 1.308(3) . ?
N2 C10 1.492(3) . ?
C1 C6 1.421(3) . ?
C1 C2 1.421(3) . ?
C19 C16 1.531(3) . ?
C19 C22 1.536(3) . ?
C19 C21 1.538(3) . ?
C19 C20 1.530(3) . ?
C7 C6 1.440(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C15 C14 1.391(3) . ?
C13 C14 1.406(3) . ?
C13 C18 1.418(3) . ?
C30 C31 1.385(4) . ?
C30 C23 1.531(3) . ?
C30 C35 1.396(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.528(3) . ?
C36 C14 1.532(3) . ?
C36 C43 1.530(3) . ?
C16 C17 1.397(3) . ?
C24 C23 1.533(3) . ?
C24 C29 1.388(4) . ?
C24 C25 1.391(4) . ?
C10 H10 1.0000 . ?
C10 C9 1.541(3) . ?
C10 C11 1.532(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C6 C5 1.417(3) . ?
C23 H23 1.0000 . ?
C23 C18 1.528(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.395(4) . ?
C42 C41 1.391(4) . ?
C37 C38 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C33 1.376(4) . ?
C43 C44 1.389(3) . ?
C43 C48 1.389(4) . ?
C35 H35 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C8 1.527(4) . ?
C9 C12 1.524(4) . ?
C49 C54 1.363(4) . ?
C49 C50 1.362(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.393(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(4) . ?
C46 C47 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C54 C53 1.368(4) . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.398(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(4) . ?
C40 H40 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.353(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.421(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.364(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.390(6) . ?
C26 H26 0.9500 . ?
C51 H51 0.9500 . ?

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
Cl1 Al1 Cl2 108.53(4) . . ?
N1 Al1 Cl1 113.39(7) . . ?
N1 Al1 Cl2 117.88(6) . . ?
N1 Al1 N2 98.19(9) . . ?
N2 Al1 Cl1 111.95(7) . . ?
N2 Al1 Cl2 106.29(7) . . ?
C7 O1 C11 107.28(18) . . ?
C1 N1 Al1 125.35(15) . . ?
C1 N1 C13 116.65(17) . . ?
C13 N1 Al1 117.91(14) . . ?
C7 N2 Al1 123.14(16) . . ?
C7 N2 C10 108.51(19) . . ?
C10 N2 Al1 128.35(15) . . ?
N1 C1 C6 122.66(19) . . ?
N1 C1 C2 121.0(2) . . ?
C6 C1 C2 116.3(2) . . ?
C16 C19 C22 109.25(18) . . ?
C16 C19 C21 110.29(19) . . ?
C22 C19 C21 107.9(2) . . ?
C20 C19 C16 112.18(19) . . ?
C20 C19 C22 108.7(2) . . ?
C20 C19 C21 108.4(2) . . ?
O1 C7 C6 117.6(2) . . ?
N2 C7 O1 115.0(2) . . ?
N2 C7 C6 127.4(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(2) . . ?
C14 C13 N1 120.50(19) . . ?
C14 C13 C18 119.7(2) . . ?
C18 C13 N1 119.81(18) . . ?
C31 C30 C23 126.2(2) . . ?
C31 C30 C35 117.7(2) . . ?
C35 C30 C23 116.1(2) . . ?
C37 C36 H36 106.2 . . ?
C37 C36 C14 112.34(19) . . ?
C37 C36 C43 113.50(18) . . ?
C14 C36 H36 106.2 . . ?
C43 C36 H36 106.2 . . ?
C43 C36 C14 111.83(18) . . ?
C15 C16 C19 123.5(2) . . ?
C15 C16 C17 117.0(2) . . ?
C17 C16 C19 119.52(19) . . ?
C29 C24 C23 122.6(2) . . ?
C29 C24 C25 118.1(2) . . ?
C25 C24 C23 119.3(2) . . ?
N2 C10 H10 109.8 . . ?
N2 C10 C9 111.30(19) . . ?
N2 C10 C11 101.21(18) . . ?
C9 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C11 C10 C9 114.7(2) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 117.0(2) . . ?
C30 C23 C24 108.88(17) . . ?
C30 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
C18 C23 C30 117.48(19) . . ?
C18 C23 C24 111.62(18) . . ?
C18 C23 H23 106.0 . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.2(2) . . ?
C18 C17 H17 118.4 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C42 C37 C36 118.1(2) . . ?
C38 C37 C36 123.2(2) . . ?
C38 C37 C42 118.7(2) . . ?
C15 C14 C13 119.56(19) . . ?
C15 C14 C36 119.90(19) . . ?
C13 C14 C36 120.5(2) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C13 C18 C23 120.7(2) . . ?
C17 C18 C13 118.32(19) . . ?
C17 C18 C23 120.92(19) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C44 C43 C36 122.5(2) . . ?
C44 C43 C48 118.4(2) . . ?
C48 C43 C36 119.1(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C9 H9 107.7 . . ?
C8 C9 C10 109.9(2) . . ?
C8 C9 H9 107.7 . . ?
C12 C9 C10 112.4(2) . . ?
C12 C9 H9 107.7 . . ?
C12 C9 C8 111.4(2) . . ?
F1 C49 C54 118.4(3) . . ?
C50 C49 F1 119.9(3) . . ?
C50 C49 C54 121.6(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.3(2) . . ?
C32 C33 H33 120.4 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
O1 C11 C10 103.80(19) . . ?
O1 C11 H11A 111.0 . . ?
O1 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C24 C29 H29 119.7 . . ?
C24 C29 C28 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F2 C54 C49 118.3(3) . . ?
F2 C54 C53 120.3(3) . . ?
C49 C54 C53 121.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C43 C48 H48 119.6 . . ?
C43 C48 C47 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50 120.4 . . ?
C54 C53 H53 121.4 . . ?
C54 C53 C52 117.1(3) . . ?
C52 C53 H53 121.4 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?

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
Cl1 Al1 N1 C1 -124.72(16) . . . . ?
Cl1 Al1 N1 C13 51.69(16) . . . . ?
Cl1 Al1 N2 C7 126.80(17) . . . . ?
Cl1 Al1 N2 C10 -53.30(19) . . . . ?
Cl2 Al1 N1 C1 106.92(16) . . . . ?
Cl2 Al1 N1 C13 -76.67(15) . . . . ?
Cl2 Al1 N2 C7 -114.86(17) . . . . ?
Cl2 Al1 N2 C10 65.04(19) . . . . ?
Al1 N1 C1 C6 2.7(3) . . . . ?
Al1 N1 C1 C2 -178.03(15) . . . . ?
Al1 N1 C13 C14 88.3(2) . . . . ?
Al1 N1 C13 C18 -92.6(2) . . . . ?
Al1 N2 C7 O1 175.61(15) . . . . ?
Al1 N2 C7 C6 -5.0(3) . . . . ?
Al1 N2 C10 C9 72.9(2) . . . . ?
Al1 N2 C10 C11 -164.76(16) . . . . ?
O1 C7 C6 C1 178.48(19) . . . . ?
O1 C7 C6 C5 -1.3(3) . . . . ?
F2 C54 C53 C52 -178.9(3) . . . . ?
F1 C49 C54 F2 -1.1(4) . . . . ?
F1 C49 C54 C53 180.0(3) . . . . ?
F1 C49 C50 C51 -179.9(3) . . . . ?
N1 Al1 N2 C7 7.44(19) . . . . ?
N1 Al1 N2 C10 -172.66(18) . . . . ?
N1 C1 C6 C7 2.2(3) . . . . ?
N1 C1 C6 C5 -178.0(2) . . . . ?
N1 C1 C2 C3 177.8(2) . . . . ?
N1 C13 C14 C15 179.95(19) . . . . ?
N1 C13 C14 C36 2.8(3) . . . . ?
N1 C13 C18 C23 -2.2(3) . . . . ?
N1 C13 C18 C17 -179.13(18) . . . . ?
N2 Al1 N1 C1 -6.45(18) . . . . ?
N2 Al1 N1 C13 169.96(15) . . . . ?
N2 C7 C6 C1 -0.9(4) . . . . ?
N2 C7 C6 C5 179.2(2) . . . . ?
N2 C10 C9 C8 179.5(2) . . . . ?
N2 C10 C9 C12 54.8(3) . . . . ?
N2 C10 C11 O1 -19.6(2) . . . . ?
C1 N1 C13 C14 -95.0(2) . . . . ?
C1 N1 C13 C18 84.1(2) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C19 C16 C17 C18 -178.09(19) . . . . ?
C7 O1 C11 C10 18.4(2) . . . . ?
C7 N2 C10 C9 -107.2(2) . . . . ?
C7 N2 C10 C11 15.1(2) . . . . ?
C7 C6 C5 C4 178.7(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C13 N1 C1 C6 -173.76(19) . . . . ?
C13 N1 C1 C2 5.5(3) . . . . ?
C30 C31 C32 C33 1.7(4) . . . . ?
C30 C23 C18 C13 124.6(2) . . . . ?
C30 C23 C18 C17 -58.5(3) . . . . ?
C36 C37 C38 C39 -177.2(2) . . . . ?
C36 C43 C44 C45 -177.1(2) . . . . ?
C36 C43 C48 C47 177.0(2) . . . . ?
C16 C15 C14 C13 -0.8(3) . . . . ?
C16 C15 C14 C36 176.32(19) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C16 C17 C18 C23 -177.8(2) . . . . ?
C24 C23 C18 C13 -108.6(2) . . . . ?
C24 C23 C18 C17 68.3(3) . . . . ?
C24 C29 C28 C27 2.5(4) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C10 N2 C7 O1 -4.3(3) . . . . ?
C10 N2 C7 C6 175.1(2) . . . . ?
C31 C30 C23 C24 -109.1(3) . . . . ?
C31 C30 C23 C18 19.0(3) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C23 C30 C31 C32 176.0(2) . . . . ?
C23 C30 C35 C34 -177.6(2) . . . . ?
C23 C24 C29 C28 179.6(2) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C5 C4 C3 C2 0.5(4) . . . . ?
C42 C37 C38 C39 1.6(4) . . . . ?
C42 C41 C40 C39 2.1(4) . . . . ?
C37 C36 C14 C15 32.0(3) . . . . ?
C37 C36 C14 C13 -150.86(19) . . . . ?
C37 C36 C43 C44 -87.2(3) . . . . ?
C37 C36 C43 C48 93.9(3) . . . . ?
C37 C42 C41 C40 -1.0(4) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C14 C15 C16 C19 178.93(19) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C13 C18 C23 176.90(18) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C36 C37 C42 74.9(3) . . . . ?
C14 C36 C37 C38 -106.4(3) . . . . ?
C14 C36 C43 C44 41.2(3) . . . . ?
C14 C36 C43 C48 -137.7(2) . . . . ?
C2 C1 C6 C7 -177.1(2) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C18 C13 C14 C36 -176.26(19) . . . . ?
C34 C33 C32 C31 0.1(4) . . . . ?
C43 C36 C37 C42 -157.0(2) . . . . ?
C43 C36 C37 C38 21.7(3) . . . . ?
C43 C36 C14 C15 -97.0(2) . . . . ?
C43 C36 C14 C13 80.2(2) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C43 C48 C47 C46 0.6(4) . . . . ?
C35 C30 C31 C32 -2.1(4) . . . . ?
C35 C30 C23 C24 69.1(3) . . . . ?
C35 C30 C23 C18 -162.9(2) . . . . ?
C35 C34 C33 C32 -1.4(4) . . . . ?
C22 C19 C16 C15 -114.6(2) . . . . ?
C22 C19 C16 C17 64.4(3) . . . . ?
C9 C10 C11 O1 100.3(2) . . . . ?
C49 C54 C53 C52 0.0(4) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C21 C19 C16 C15 127.0(2) . . . . ?
C21 C19 C16 C17 -54.1(3) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C11 O1 C7 N2 -9.5(3) . . . . ?
C11 O1 C7 C6 171.04(19) . . . . ?
C11 C10 C9 C8 65.3(3) . . . . ?
C11 C10 C9 C12 -59.3(3) . . . . ?
C29 C24 C23 C30 64.3(3) . . . . ?
C29 C24 C23 C18 -67.0(3) . . . . ?
C29 C24 C25 C26 0.7(4) . . . . ?
C29 C28 C27 C26 -0.5(5) . . . . ?
C38 C39 C40 C41 -1.4(5) . . . . ?
C20 C19 C16 C15 6.1(3) . . . . ?
C20 C19 C16 C17 -175.0(2) . . . . ?
C54 C49 C50 C51 1.0(5) . . . . ?
C54 C53 C52 C51 0.8(5) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C48 C43 C44 C45 1.8(4) . . . . ?
C41 C42 C37 C36 178.0(2) . . . . ?
C41 C42 C37 C38 -0.8(4) . . . . ?
C47 C46 C45 C44 -1.1(4) . . . . ?
C28 C27 C26 C25 -1.5(5) . . . . ?
C25 C24 C23 C30 -113.4(3) . . . . ?
C25 C24 C23 C18 115.3(3) . . . . ?
C25 C24 C29 C28 -2.6(4) . . . . ?
C50 C49 C54 F2 178.0(3) . . . . ?
C50 C49 C54 C53 -0.9(5) . . . . ?
C53 C52 C51 C50 -0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_mx107_20
_database_code_depnum_ccdc_archive 'CCDC 2132488'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 N2 O'
_chemical_formula_sum            'C48 H48 N2 O'
_chemical_formula_weight         668.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4019(3)
_cell_length_b                   13.7970(3)
_cell_length_c                   15.2529(4)
_cell_angle_alpha                66.674(2)
_cell_angle_beta                 77.295(2)
_cell_angle_gamma                77.259(2)
_cell_volume                     1939.00(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12176
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      76.9590
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26609
_diffrn_reflns_point_group_measured_fraction_full 0.668
_diffrn_reflns_point_group_measured_fraction_max 0.632
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.739
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 120.00   0.50    0.05    --   47.70  63.00   4.00  176
  2  ω    104.00 141.00   0.50    0.20    --  107.75  63.00   4.00   74
  3  ω     95.00 176.00   0.50    0.20    --  107.75  45.00  30.00  162
  4  ω    140.00 178.00   0.50    0.20    --  107.75  30.00 -30.00   76
  5  ω     95.00 125.00   0.50    0.20    --  107.75  30.00 -30.00   60
  6  ω     42.00 122.00   0.50    0.05    --   47.70  19.00 -30.00  160
  7  ω     -8.00  23.00   0.50    0.05    --  -47.70  63.00   4.00   62
  8  ω    -58.00 -17.00   0.50    0.20    --  -86.25  63.00   4.00   82
  9  ω    -63.00  23.00   0.50    0.05    --  -47.70  57.00  90.00  172
 10  ω    -40.00 -15.00   0.50    0.05    --  -47.70  63.00   4.00   50
 11  ω    -72.00 -23.00   0.50    0.20    --  -86.25  45.00-180.00   98
 12  ω    -20.00  65.00   0.50    0.05    --   47.70 -63.00-132.00  170
 13  ω    105.00 132.00   0.50    0.20    --  107.75 125.00-180.00   54
 14  ω    136.00 175.00   0.50    0.20    --  107.75 125.00-180.00   78
 15  ω     35.00 119.00   0.50    0.20    --  107.75 -15.00  30.00  168
 16  ω     36.00  65.00   0.50    0.20    --  107.75 -77.00 120.00   58
 17  ω     96.00 131.00   0.50    0.20    --  107.75 -77.00 120.00   70
 18  ω     41.00  76.00   0.50    0.20    --  107.75 -45.00 150.00   70
 19  ω     96.00 123.00   0.50    0.20    --  107.75 -61.00 -30.00   54
 20  ω     75.00 108.00   0.50    0.20    --  107.75 -63.00-132.00   66
 21  ω     37.00  72.00   0.50    0.20    --  107.75 -45.00-120.00   70
 22  ω     45.00  73.00   0.50    0.20    --  107.75 -45.00-150.00   56
 23  ω     41.00  75.00   0.50    0.20    --  107.75 -45.00 -90.00   68
 24  ω     35.00  66.00   0.50    0.20    --  107.75 -30.00-180.00   62
 25  ω     41.00  78.00   0.50    0.20    --  107.75 -61.00 -30.00   74
 26  ω     38.00  65.00   0.50    0.20    --  107.75 -30.00 -90.00   54
 27  ω     35.00  62.00   0.50    0.20    --  107.75 -30.00  90.00   54
 28  ω     44.00  70.00   0.50    0.20    --  107.75 -45.00 120.00   52
 29  ω     40.00  66.00   0.50    0.20    --  107.75 -30.00 150.00   52
 30  ω     38.00  65.00   0.50    0.20    --  107.75 -30.00 120.00   54
 31  ω     33.00  62.00   0.50    0.20    --  107.75 -30.00  30.00   58
 32  ω     37.00 103.00   0.50    0.20    --  107.75 -94.00   0.00  132
 33  ω     34.00  74.00   0.50    0.05    --   47.70-125.00-120.00   80
 34  ω     39.00 111.00   0.50    0.20    --  107.75-125.00 -60.00  144
 35  ω     81.00 106.00   0.50    0.20    --  107.75 -97.00 -65.52   50
 36  ω     45.00  72.00   0.50    0.20    --  107.75-101.00 131.74   54
 37  ω     78.00 106.00   0.50    0.20    --  107.75-101.00 131.74   56
 38  ω     74.00 105.00   0.50    0.20    --  107.75-125.00 150.00   62
 39  ω     37.00  62.00   0.50    0.20    --  107.75-125.00 150.00   50
 40  ω     71.00 105.00   0.50    0.20    --  107.75 -94.00 150.00   68
 41  ω     37.00  67.00   0.50    0.20    --  107.75 -94.00  60.00   60
 42  ω     77.00 102.00   0.50    0.20    --  107.75 -94.00 -30.00   50
 43  ω     81.00 106.00   0.50    0.20    --  107.75 -94.00  60.00   50
 44  ω     58.00 102.00   0.50    0.20    --  107.75 -94.00 -90.00   88
 45  ω     79.00 105.00   0.50    0.20    --  107.75 -94.00-150.00   52
 46  ω     70.00 106.00   0.50    0.20    --  107.75 -94.00-180.00   72
 47  ω    -99.00 -74.00   0.50    0.05    --  -47.70 -63.00-132.00   50
 48  ω   -113.00 -87.00   0.50    0.20    --  -86.25 -63.00-132.00   52
 49  ω   -104.00 -74.00   0.50    0.05    --  -47.70-125.00 120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.303
_reflns_Friedel_fraction_full    0.336
_reflns_Friedel_fraction_max     0.294
_reflns_number_gt                9254
_reflns_number_total             10453
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         10453
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+0.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C72(H72), C24(H24), C43(H43), C55(H55), C45(H45), C93(H93), C94(H94), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C92(H92A,H92B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C15(H15), C2(H2), C39(H39), C3(H3), C51(H51), C16(H16), C41(H41),
 C29(H29), C53(H53), C4(H4), C76(H76), C89(H89), C77(H77), C13(H13), C17(H17),
 C28(H28), C84(H84), C86(H86), C19(H19), C57(H57), C60(H60), C9(H9), C5(H5),
 C65(H65), C27(H27), C18(H18), C26(H26), C83(H83), C78(H78), C59(H59), C75(H75),
  C88(H88), C67(H67), C36(H36), C80(H80), C61(H61), C74(H74), C87(H87),
 C32(H32), C66(H66), C82(H82), C63(H63), C58(H58), C35(H35), C81(H81), C11(H11),
  C33(H33), C10(H10), C64(H64), C34(H34), C12(H12)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C71(H71A,H71B,
 H71C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C96(H96A,H96B,H96C), C95(H95A,
 H95B,H95C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5915(2) 0.7083(2) 0.65130(19) 0.0280(5) Uani 1 1 d . . . . .
O1 O 0.8340(3) 0.5330(2) 0.48621(19) 0.0456(6) Uani 1 1 d . . . . .
C25 C 0.2039(3) 0.7317(3) 0.5844(3) 0.0338(7) Uani 1 1 d . . . . .
C20 C 0.1263(3) 0.8884(3) 0.8536(3) 0.0343(7) Uani 1 1 d . . . . .
N4 N 0.2729(3) 0.4861(2) 0.3316(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.1821(3) 0.5000(2) 0.4750(2) 0.0461(6) Uani 1 1 d . . . . .
C1 C 0.6229(3) 0.7535(3) 0.5532(2) 0.0295(6) Uani 1 1 d . . . . .
N3 N 0.4039(3) 0.2935(2) 0.3334(2) 0.0302(6) Uani 1 1 d . . . . .
N2 N 0.7548(3) 0.5321(2) 0.6358(2) 0.0358(6) Uani 1 1 d . . . . .
C72 C 0.3592(3) 0.1922(2) 0.2152(2) 0.0291(6) Uani 1 1 d . . . . .
H72 H 0.306444 0.175948 0.279642 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4771(3) 0.7519(2) 0.7020(2) 0.0275(6) Uani 1 1 d . . . . .
C54 C 0.5002(3) 0.1936(2) 0.2272(2) 0.0280(6) Uani 1 1 d . . . . .
C30 C 0.0905(3) 0.6835(3) 0.6204(3) 0.0389(8) Uani 1 1 d . . . . .
H30 H 0.091627 0.618871 0.672425 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6463(3) 0.2445(2) 0.3008(2) 0.0303(6) Uani 1 1 d . . . . .
C7 C 0.7606(3) 0.5830(3) 0.5453(2) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.6469(4) 0.8762(3) 0.9023(3) 0.0403(8) Uani 1 1 d . . . . .
H15 H 0.653933 0.806809 0.947443 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5776(3) 0.8627(3) 0.5033(3) 0.0352(7) Uani 1 1 d . . . . .
H2 H 0.525982 0.903779 0.537838 0.042 Uiso 1 1 calc R U . . .
C52 C 0.7410(3) 0.1512(2) 0.1890(2) 0.0293(6) Uani 1 1 d . . . . .
C79 C 0.3514(3) 0.1035(3) 0.1818(2) 0.0317(7) Uani 1 1 d . . . . .
C22 C 0.0306(4) 0.9585(3) 0.7810(3) 0.0436(9) Uani 1 1 d . . . . .
H22A H -0.046501 0.990354 0.813378 0.065 Uiso 1 1 calc R U . . .
H22B H 0.003514 0.915387 0.754011 0.065 Uiso 1 1 calc R U . . .
H22C H 0.074901 1.013656 0.730254 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6993(3) 0.6961(3) 0.8370(3) 0.0344(7) Uani 1 1 d . . . . .
C39 C 0.3790(3) 0.8444(2) 0.8117(2) 0.0302(6) Uani 1 1 d . . . . .
H39 H 0.389611 0.877017 0.852100 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6088(4) 0.9091(3) 0.4041(3) 0.0404(8) Uani 1 1 d . . . . .
H3 H 0.579056 0.981144 0.372875 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3326(3) 0.6862(3) 0.6292(3) 0.0336(7) Uani 1 1 d . . . . .
H24 H 0.406177 0.699927 0.575351 0.040 Uiso 1 1 calc R U . . .
C51 C 0.7556(3) 0.1988(3) 0.2510(2) 0.0321(7) Uani 1 1 d . . . . .
H51 H 0.840973 0.200140 0.259426 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6389(3) 0.8937(3) 0.8080(3) 0.0334(7) Uani 1 1 d . . . . .
C38 C 0.4928(3) 0.8013(2) 0.7624(2) 0.0278(6) Uani 1 1 d . . . . .
C16 C 0.6448(4) 0.9604(4) 0.9309(4) 0.0510(10) Uani 1 1 d . . . . .
H16 H 0.650701 0.947104 0.994690 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1586(4) 0.9563(3) 0.9016(3) 0.0455(9) Uani 1 1 d . . . . .
H21A H 0.206914 1.011149 0.854261 0.068 Uiso 1 1 calc R U . . .
H21B H 0.212037 0.912138 0.951180 0.068 Uiso 1 1 calc R U . . .
H21C H 0.077348 0.988508 0.929731 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2384(3) 0.7891(2) 0.7420(2) 0.0310(6) Uani 1 1 d . . . . .
H41 H 0.153413 0.784599 0.735333 0.037 Uiso 1 1 calc R U . . .
C29 C -0.0261(4) 0.7315(3) 0.5790(3) 0.0431(8) Uani 1 1 d . . . . .
H29 H -0.102075 0.698598 0.604161 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2513(3) 0.8397(2) 0.8020(2) 0.0301(6) Uani 1 1 d . . . . .
C53 C 0.6118(3) 0.1495(2) 0.1781(2) 0.0293(6) Uani 1 1 d . . . . .
H53 H 0.599896 0.118242 0.137121 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6338(3) 0.8043(3) 0.7741(2) 0.0303(6) Uani 1 1 d . . . . .
H43 H 0.686578 0.820987 0.709669 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5179(3) 0.2421(2) 0.2877(2) 0.0286(6) Uani 1 1 d . . . . .
C42 C 0.3481(3) 0.7450(2) 0.6916(2) 0.0296(6) Uani 1 1 d . . . . .
C4 C 0.6836(4) 0.8495(3) 0.3510(3) 0.0420(8) Uani 1 1 d . . . . .
H4 H 0.702282 0.880687 0.284158 0.050 Uiso 1 1 calc R U . . .
C76 C 0.1614(5) 0.4955(3) 0.0442(4) 0.0604(13) Uani 1 1 d . . . . .
H76 H 0.117583 0.560872 0.007537 0.072 Uiso 1 1 calc R U . . .
C89 C 0.2446(3) 0.2848(3) 0.5772(3) 0.0402(8) Uani 1 1 d . . . . .
H89 H 0.193244 0.330319 0.607416 0.048 Uiso 1 1 calc R U . . .
C77 C 0.0915(4) 0.4177(3) 0.1026(3) 0.0506(10) Uani 1 1 d . . . . .
H77 H -0.000645 0.428729 0.106047 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8374(4) 0.6733(3) 0.8251(3) 0.0456(9) Uani 1 1 d . . . . .
H13 H 0.887635 0.723723 0.778829 0.055 Uiso 1 1 calc R U . . .
C91 C 0.2483(3) 0.4398(3) 0.4218(3) 0.0339(7) Uani 1 1 d . . . . .
C17 C 0.6340(5) 1.0632(4) 0.8652(4) 0.0582(12) Uani 1 1 d . . . . .
H17 H 0.631660 1.119862 0.884212 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7035(3) 0.6941(3) 0.4979(2) 0.0316(7) Uani 1 1 d . . . . .
C55 C 0.6631(3) 0.2998(3) 0.3657(3) 0.0365(7) Uani 1 1 d . . . . .
H55 H 0.591360 0.283138 0.420717 0.044 Uiso 1 1 calc R U . . .
C85 C 0.3643(3) 0.2561(3) 0.4311(2) 0.0296(6) Uani 1 1 d . . . . .
C90 C 0.2851(3) 0.3255(3) 0.4778(2) 0.0316(6) Uani 1 1 d . . . . .
C28 C -0.0296(4) 0.8256(3) 0.5024(3) 0.0453(9) Uani 1 1 d . . . . .
H28 H -0.107657 0.857196 0.475702 0.054 Uiso 1 1 calc R U . . .
C62 C 0.6438(3) 0.4209(3) 0.3164(3) 0.0438(9) Uani 1 1 d . . . . .
C84 C 0.3505(4) 0.0006(3) 0.2489(3) 0.0424(8) Uani 1 1 d . . . . .
H84 H 0.349365 -0.012208 0.313671 0.051 Uiso 1 1 calc R U . . .
C86 C 0.3980(3) 0.1482(3) 0.4886(3) 0.0346(7) Uani 1 1 d . . . . .
H86 H 0.449750 0.101439 0.459882 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6292(4) 0.9976(3) 0.7423(3) 0.0453(9) Uani 1 1 d . . . . .
H19 H 0.624514 1.011388 0.678228 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0549(4) 0.7982(3) 0.9313(3) 0.0446(9) Uani 1 1 d . . . . .
H23A H -0.024331 0.828248 0.963232 0.067 Uiso 1 1 calc R U . . .
H23B H 0.113066 0.753818 0.977669 0.067 Uiso 1 1 calc R U . . .
H23C H 0.031483 0.756004 0.901693 0.067 Uiso 1 1 calc R U . . .
C57 C 0.7987(4) 0.1614(4) 0.4870(3) 0.0536(11) Uani 1 1 d . . . . .
H57 H 0.722623 0.129047 0.515132 0.064 Uiso 1 1 calc R U . . .
C71 C 0.9375(4) 0.1961(3) 0.0599(3) 0.0413(8) Uani 1 1 d . . . . .
H71A H 1.016168 0.167252 0.026451 0.062 Uiso 1 1 calc R U . . .
H71B H 0.962107 0.235562 0.091693 0.062 Uiso 1 1 calc R U . . .
H71C H 0.879147 0.242690 0.014521 0.062 Uiso 1 1 calc R U . . .
C60 C 1.0259(4) 0.2560(3) 0.4063(3) 0.0457(9) Uani 1 1 d . . . . .
H60 H 1.102526 0.287640 0.378161 0.055 Uiso 1 1 calc R U . . .
C73 C 0.2947(3) 0.3010(3) 0.1524(2) 0.0325(7) Uani 1 1 d . . . . .
C45 C 0.8426(3) 0.4298(3) 0.6496(3) 0.0417(8) Uani 1 1 d . . . . .
H45 H 0.926428 0.435577 0.665092 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6278(4) 0.6204(3) 0.9049(4) 0.0559(12) Uani 1 1 d . . . . .
H9 H 0.535193 0.634084 0.912973 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7304(3) 0.7437(3) 0.3977(3) 0.0366(7) Uani 1 1 d . . . . .
H5 H 0.781365 0.704158 0.361532 0.044 Uiso 1 1 calc R U . . .
C65 C 0.6084(6) 0.6428(4) 0.2336(7) 0.085(2) Uani 1 1 d . . . . .
H65 H 0.595361 0.716910 0.206055 0.101 Uiso 1 1 calc R U . . .
C93 C 0.2197(4) 0.6002(3) 0.3077(3) 0.0419(7) Uani 1 1 d . . . . .
H93 H 0.294534 0.641011 0.283244 0.050 Uiso 1 1 calc R U . . .
C44 C 0.8708(4) 0.4235(3) 0.5500(3) 0.0473(9) Uani 1 1 d . . . . .
H44A H 0.964271 0.398312 0.533817 0.057 Uiso 1 1 calc R U . . .
H44B H 0.817441 0.376275 0.546144 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0845(5) 0.8742(4) 0.4644(4) 0.0563(11) Uani 1 1 d . . . . .
H27 H 0.083823 0.937540 0.410900 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6266(5) 1.0815(3) 0.7715(4) 0.0571(11) Uani 1 1 d . . . . .
H18 H 0.619722 1.150997 0.726643 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2000(4) 0.8276(3) 0.5068(3) 0.0475(9) Uani 1 1 d . . . . .
H26 H 0.275264 0.861417 0.482533 0.057 Uiso 1 1 calc R U . . .
C92 C 0.1527(4) 0.6078(3) 0.4049(3) 0.0448(8) Uani 1 1 d . . . . .
H92A H 0.189026 0.658537 0.418396 0.054 Uiso 1 1 calc R U . . .
H92B H 0.057278 0.629660 0.405791 0.054 Uiso 1 1 calc R U . . .
C94 C 0.1280(4) 0.6398(3) 0.2291(3) 0.0474(8) Uani 1 1 d . . . . .
H94 H 0.183062 0.634994 0.169492 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7875(4) 0.3352(3) 0.7300(3) 0.0473(8) Uani 1 1 d . . . . .
H46 H 0.712152 0.322099 0.709455 0.057 Uiso 1 1 calc R U . . .
C83 C 0.3513(4) -0.0846(3) 0.2206(4) 0.0519(10) Uani 1 1 d . . . . .
H83 H 0.351807 -0.153533 0.266299 0.062 Uiso 1 1 calc R U . . .
C78 C 0.1563(4) 0.3200(3) 0.1584(3) 0.0421(8) Uani 1 1 d . . . . .
H78 H 0.106620 0.266743 0.200227 0.050 Uiso 1 1 calc R U . . .
C69 C 0.8318(3) 0.0420(3) 0.0823(3) 0.0382(7) Uani 1 1 d . . . . .
H69A H 0.912500 0.011646 0.051957 0.057 Uiso 1 1 calc R U . . .
H69B H 0.777691 0.089015 0.034083 0.057 Uiso 1 1 calc R U . . .
H69C H 0.783797 -0.014061 0.127708 0.057 Uiso 1 1 calc R U . . .
C59 C 1.0286(4) 0.1627(4) 0.4859(3) 0.0528(10) Uani 1 1 d . . . . .
H59 H 1.106819 0.131867 0.512599 0.063 Uiso 1 1 calc R U . . .
C68 C 0.8660(3) 0.1048(3) 0.1351(2) 0.0325(7) Uani 1 1 d . . . . .
C56 C 0.7936(3) 0.2548(3) 0.4074(3) 0.0359(7) Uani 1 1 d . . . . .
C75 C 0.2983(6) 0.4799(4) 0.0376(5) 0.0734(16) Uani 1 1 d . . . . .
H75 H 0.346364 0.534932 -0.002313 0.088 Uiso 1 1 calc R U . . .
C88 C 0.2789(4) 0.1784(3) 0.6321(3) 0.0453(8) Uani 1 1 d . . . . .
H88 H 0.251059 0.152532 0.698349 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3488(4) 0.5659(3) 0.6828(3) 0.0450(9) Uani 1 1 d . . . . .
C67 C 0.5930(4) 0.4834(4) 0.3721(5) 0.0625(14) Uani 1 1 d . . . . .
H67 H 0.570844 0.450746 0.438581 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3101(5) 0.5193(3) 0.7806(4) 0.0584(11) Uani 1 1 d . . . . .
H36 H 0.275228 0.562382 0.816744 0.070 Uiso 1 1 calc R U . . .
C70 C 0.9617(3) 0.0298(3) 0.2067(3) 0.0396(8) Uani 1 1 d . . . . .
H70A H 0.916805 -0.026496 0.255172 0.059 Uiso 1 1 calc R U . . .
H70B H 0.989278 0.069581 0.236795 0.059 Uiso 1 1 calc R U . . .
H70C H 1.038404 -0.000233 0.172594 0.059 Uiso 1 1 calc R U . . .
C80 C 0.3485(4) 0.1211(3) 0.0860(3) 0.0394(8) Uani 1 1 d . . . . .
H80 H 0.346076 0.190073 0.040231 0.047 Uiso 1 1 calc R U . . .
C61 C 0.9071(3) 0.3026(3) 0.3683(3) 0.0403(8) Uani 1 1 d . . . . .
H61 H 0.904354 0.366820 0.315792 0.048 Uiso 1 1 calc R U . . .
C96 C 0.0683(5) 0.7566(3) 0.2090(4) 0.0566(11) Uani 1 1 d . . . . .
H96A H 0.016964 0.781523 0.156986 0.085 Uiso 1 1 calc R U . . .
H96B H 0.138710 0.798643 0.191400 0.085 Uiso 1 1 calc R U . . .
H96C H 0.011743 0.763239 0.265831 0.085 Uiso 1 1 calc R U . . .
C74 C 0.3646(4) 0.3811(4) 0.0911(4) 0.0602(12) Uani 1 1 d . . . . .
H74 H 0.457124 0.369928 0.085027 0.072 Uiso 1 1 calc R U . . .
C87 C 0.3557(3) 0.1107(3) 0.5868(3) 0.0422(8) Uani 1 1 d . . . . .
H87 H 0.378882 0.038995 0.623180 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4027(5) 0.5000(4) 0.6306(4) 0.0626(13) Uani 1 1 d . . . . .
H32 H 0.430793 0.529272 0.564505 0.075 Uiso 1 1 calc R U . . .
C66 C 0.5752(5) 0.5930(5) 0.3303(6) 0.0785(19) Uani 1 1 d . . . . .
H66 H 0.540045 0.633563 0.368726 0.094 Uiso 1 1 calc R U . . .
C95 C 0.0186(4) 0.5720(3) 0.2558(3) 0.0498(9) Uani 1 1 d . . . . .
H95A H -0.034650 0.573038 0.315458 0.075 Uiso 1 1 calc R U . . .
H95B H 0.057811 0.499885 0.262971 0.075 Uiso 1 1 calc R U . . .
H95C H -0.036499 0.600043 0.205728 0.075 Uiso 1 1 calc R U . . .
C82 C 0.3513(4) -0.0659(3) 0.1255(4) 0.0518(10) Uani 1 1 d . . . . .
H82 H 0.352676 -0.122570 0.106651 0.062 Uiso 1 1 calc R U . . .
C63 C 0.6776(5) 0.4721(3) 0.2182(4) 0.0578(11) Uani 1 1 d . . . . .
H63 H 0.711596 0.431833 0.179400 0.069 Uiso 1 1 calc R U . . .
C48 C 0.7363(6) 0.3557(4) 0.8231(3) 0.0651(12) Uani 1 1 d . . . . .
H48A H 0.702209 0.293746 0.871794 0.098 Uiso 1 1 calc R U . . .
H48B H 0.666396 0.415755 0.812373 0.098 Uiso 1 1 calc R U . . .
H48C H 0.807769 0.370392 0.844216 0.098 Uiso 1 1 calc R U . . .
C58 C 0.9164(5) 0.1151(4) 0.5259(4) 0.0645(13) Uani 1 1 d . . . . .
H58 H 0.918954 0.051562 0.579255 0.077 Uiso 1 1 calc R U . . .
C35 C 0.3221(7) 0.4089(4) 0.8265(5) 0.0806(17) Uani 1 1 d . . . . .
H35 H 0.293857 0.379277 0.892529 0.097 Uiso 1 1 calc R U . . .
C81 C 0.3492(4) 0.0360(3) 0.0575(3) 0.0467(9) Uani 1 1 d . . . . .
H81 H 0.348290 0.048386 -0.006906 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8286(6) 0.5017(4) 0.9496(4) 0.0693(16) Uani 1 1 d . . . . .
H11 H 0.871522 0.436630 0.987411 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4144(6) 0.3887(5) 0.6783(6) 0.080(2) Uani 1 1 d . . . . .
H33 H 0.449750 0.344983 0.642824 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6912(7) 0.5235(4) 0.9621(5) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.641120 0.473192 1.008839 0.100 Uiso 1 1 calc R U . . .
C47 C 0.8935(5) 0.2367(3) 0.7440(4) 0.0669(14) Uani 1 1 d . . . . .
H47A H 0.971250 0.249464 0.759623 0.100 Uiso 1 1 calc R U . . .
H47B H 0.916628 0.221969 0.685608 0.100 Uiso 1 1 calc R U . . .
H47C H 0.859440 0.176760 0.795702 0.100 Uiso 1 1 calc R U . . .
C64 C 0.6615(7) 0.5831(4) 0.1762(6) 0.0801(17) Uani 1 1 d . . . . .
H64 H 0.686290 0.616641 0.110187 0.096 Uiso 1 1 calc R U . . .
C34 C 0.3753(7) 0.3431(4) 0.7754(7) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.384434 0.269240 0.806113 0.105 Uiso 1 1 calc R U . . .
C12 C 0.9010(5) 0.5766(4) 0.8810(4) 0.0586(12) Uani 1 1 d . . . . .
H12 H 0.993543 0.562244 0.872104 0.070 Uiso 1 1 calc R U . . .
H1 H 0.624(4) 0.641(3) 0.676(3) 0.027(9) Uiso 1 1 d . . . . .
H3A H 0.384(5) 0.361(4) 0.306(4) 0.050(13) Uiso 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
N1 C1 1.368(4) . ?
N1 C37 1.422(4) . ?
N1 H1 0.88(4) . ?
O1 C7 1.353(4) . ?
O1 C44 1.455(5) . ?
C25 C30 1.380(5) . ?
C25 C24 1.531(4) . ?
C25 C26 1.382(5) . ?
C20 C22 1.539(5) . ?
C20 C21 1.523(5) . ?
C20 C40 1.531(4) . ?
C20 C23 1.535(5) . ?
N4 C91 1.260(5) . ?
N4 C93 1.472(4) . ?
O2 C91 1.363(4) . ?
O2 C92 1.461(5) . ?
C1 C2 1.417(5) . ?
C1 C6 1.421(5) . ?
N3 C49 1.432(4) . ?
N3 C85 1.369(4) . ?
N3 H3A 0.85(5) . ?
N2 C7 1.271(5) . ?
N2 C45 1.467(4) . ?
C72 H72 0.9800 . ?
C72 C54 1.522(4) . ?
C72 C79 1.523(5) . ?
C72 C73 1.524(4) . ?
C37 C38 1.398(4) . ?
C37 C42 1.414(4) . ?
C54 C53 1.394(4) . ?
C54 C49 1.398(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.400(5) . ?
C50 C51 1.397(4) . ?
C50 C49 1.403(4) . ?
C50 C55 1.525(5) . ?
C7 C6 1.461(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(5) . ?
C15 C16 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C52 C51 1.395(5) . ?
C52 C53 1.396(4) . ?
C52 C68 1.535(4) . ?
C79 C84 1.384(5) . ?
C79 C80 1.389(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 C43 1.523(4) . ?
C8 C13 1.388(5) . ?
C8 C9 1.365(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.404(5) . ?
C39 C40 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C24 H24 0.9800 . ?
C24 C42 1.525(5) . ?
C24 C31 1.522(5) . ?
C51 H51 0.9300 . ?
C14 C43 1.528(5) . ?
C14 C19 1.383(5) . ?
C38 C43 1.527(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C40 1.394(5) . ?
C41 C42 1.393(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.359(6) . ?
C53 H53 0.9300 . ?
C43 H43 0.9800 . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.333(7) . ?
C76 C75 1.380(8) . ?
C89 H89 0.9300 . ?
C89 C90 1.394(5) . ?
C89 C88 1.382(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.393(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(6) . ?
C91 C90 1.475(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(8) . ?
C6 C5 1.397(5) . ?
C55 H55 0.9800 . ?
C55 C62 1.523(5) . ?
C55 C56 1.526(4) . ?
C85 C90 1.427(5) . ?
C85 C86 1.406(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.391(6) . ?
C62 C67 1.389(6) . ?
C62 C63 1.381(7) . ?
C84 H84 0.9300 . ?
C84 C83 1.401(6) . ?
C86 H86 0.9300 . ?
C86 C87 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C56 1.378(6) . ?
C57 C58 1.391(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C68 1.533(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.376(7) . ?
C60 C61 1.395(5) . ?
C73 C78 1.394(5) . ?
C73 C74 1.365(6) . ?
C45 H45 0.9800 . ?
C45 C44 1.516(6) . ?
C45 C46 1.513(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C5 H5 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.358(10) . ?
C65 C64 1.381(10) . ?
C93 H93 0.9800 . ?
C93 C92 1.527(5) . ?
C93 C94 1.549(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.395(6) . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C94 H94 0.9800 . ?
C94 C96 1.526(5) . ?
C94 C95 1.517(6) . ?
C46 H46 0.9800 . ?
C46 C48 1.516(6) . ?
C46 C47 1.524(5) . ?
C83 H83 0.9300 . ?
C83 C82 1.370(7) . ?
C78 H78 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C68 1.529(5) . ?
C59 H59 0.9300 . ?
C59 C58 1.368(7) . ?
C68 C70 1.544(5) . ?
C56 C61 1.381(5) . ?
C75 H75 0.9300 . ?
C75 C74 1.396(6) . ?
C88 H88 0.9300 . ?
C88 C87 1.388(6) . ?
C31 C36 1.375(7) . ?
C31 C32 1.389(6) . ?
C67 H67 0.9300 . ?
C67 C66 1.376(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.392(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C80 H80 0.9300 . ?
C80 C81 1.401(5) . ?
C61 H61 0.9300 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C74 H74 0.9300 . ?
C87 H87 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.404(8) . ?
C66 H66 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C82 H82 0.9300 . ?
C82 C81 1.377(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C58 H58 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.374(10) . ?
C81 H81 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(9) . ?
C11 C12 1.367(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(11) . ?
C10 H10 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C64 H64 0.9300 . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?

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 N1 C37 121.2(2) . . ?
C1 N1 H1 114(3) . . ?
C37 N1 H1 120(3) . . ?
C7 O1 C44 104.9(3) . . ?
C30 C25 C24 123.0(3) . . ?
C30 C25 C26 118.7(3) . . ?
C26 C25 C24 118.2(3) . . ?
C21 C20 C22 108.5(3) . . ?
C21 C20 C40 112.4(3) . . ?
C21 C20 C23 108.6(3) . . ?
C40 C20 C22 109.8(3) . . ?
C40 C20 C23 109.1(3) . . ?
C23 C20 C22 108.3(3) . . ?
C91 N4 C93 108.0(3) . . ?
C91 O2 C92 105.4(3) . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 C6 121.7(3) . . ?
C2 C1 C6 117.6(3) . . ?
C49 N3 H3A 117(3) . . ?
C85 N3 C49 122.6(3) . . ?
C85 N3 H3A 114(3) . . ?
C7 N2 C45 107.1(3) . . ?
C54 C72 H72 106.3 . . ?
C54 C72 C79 112.7(3) . . ?
C54 C72 C73 112.4(3) . . ?
C79 C72 H72 106.3 . . ?
C79 C72 C73 112.4(3) . . ?
C73 C72 H72 106.3 . . ?
C38 C37 N1 119.8(3) . . ?
C38 C37 C42 120.1(3) . . ?
C42 C37 N1 120.2(3) . . ?
C53 C54 C72 121.8(3) . . ?
C53 C54 C49 119.2(3) . . ?
C49 C54 C72 118.9(3) . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C51 C50 C49 118.5(3) . . ?
C51 C50 C55 121.9(3) . . ?
C49 C50 C55 119.6(3) . . ?
O1 C7 C6 115.9(3) . . ?
N2 C7 O1 117.6(3) . . ?
N2 C7 C6 126.3(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C51 C52 C53 117.8(3) . . ?
C51 C52 C68 119.2(3) . . ?
C53 C52 C68 123.0(3) . . ?
C84 C79 C72 118.8(3) . . ?
C84 C79 C80 118.4(3) . . ?
C80 C79 C72 122.7(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C8 C43 118.8(3) . . ?
C9 C8 C43 122.7(3) . . ?
C9 C8 C13 118.5(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.9(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C25 C24 H24 106.4 . . ?
C42 C24 C25 111.7(3) . . ?
C42 C24 H24 106.4 . . ?
C31 C24 C25 113.4(3) . . ?
C31 C24 H24 106.4 . . ?
C31 C24 C42 112.0(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(3) . . ?
C52 C51 H51 118.9 . . ?
C15 C14 C43 123.0(3) . . ?
C15 C14 C19 118.1(3) . . ?
C19 C14 C43 118.8(3) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C43 118.6(3) . . ?
C39 C38 C43 122.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C42 C41 C40 122.5(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C39 C40 C20 122.5(3) . . ?
C39 C40 C41 117.8(3) . . ?
C41 C40 C20 119.7(3) . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C8 C43 C14 112.5(3) . . ?
C8 C43 C38 112.2(3) . . ?
C8 C43 H43 106.4 . . ?
C14 C43 H43 106.4 . . ?
C38 C43 C14 112.2(3) . . ?
C38 C43 H43 106.4 . . ?
C54 C49 N3 119.5(3) . . ?
C54 C49 C50 120.5(3) . . ?
C50 C49 N3 119.9(3) . . ?
C37 C42 C24 119.5(3) . . ?
C41 C42 C37 118.5(3) . . ?
C41 C42 C24 121.9(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C77 C76 H76 119.7 . . ?
C77 C76 C75 120.5(4) . . ?
C75 C76 H76 119.7 . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C88 C89 C90 121.6(3) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.1(4) . . ?
C78 C77 H77 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
N4 C91 O2 118.0(3) . . ?
N4 C91 C90 126.7(3) . . ?
O2 C91 C90 115.3(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
C1 C6 C7 120.5(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 120.2(3) . . ?
C50 C55 H55 106.4 . . ?
C50 C55 C56 111.8(3) . . ?
C62 C55 C50 112.2(3) . . ?
C62 C55 H55 106.4 . . ?
C62 C55 C56 113.0(3) . . ?
C56 C55 H55 106.4 . . ?
N3 C85 C90 120.8(3) . . ?
N3 C85 C86 121.4(3) . . ?
C86 C85 C90 117.8(3) . . ?
C89 C90 C91 120.1(3) . . ?
C89 C90 C85 119.5(3) . . ?
C85 C90 C91 120.5(3) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C67 C62 C55 119.1(4) . . ?
C63 C62 C55 122.9(4) . . ?
C63 C62 C67 118.0(4) . . ?
C79 C84 H84 119.6 . . ?
C79 C84 C83 120.9(4) . . ?
C83 C84 H84 119.6 . . ?
C85 C86 H86 119.5 . . ?
C87 C86 C85 121.1(3) . . ?
C87 C86 H86 119.5 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(4) . . ?
C58 C57 H57 119.7 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(4) . . ?
C61 C60 H60 120.3 . . ?
C78 C73 C72 118.1(3) . . ?
C74 C73 C72 123.7(3) . . ?
C74 C73 C78 118.2(3) . . ?
N2 C45 H45 107.8 . . ?
N2 C45 C44 103.3(3) . . ?
N2 C45 C46 114.4(3) . . ?
C44 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C46 C45 C44 115.3(3) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C66 C65 H65 120.1 . . ?
C66 C65 C64 119.9(5) . . ?
C64 C65 H65 120.1 . . ?
N4 C93 H93 108.7 . . ?
N4 C93 C92 103.9(3) . . ?
N4 C93 C94 111.1(3) . . ?
C92 C93 H93 108.7 . . ?
C92 C93 C94 115.5(3) . . ?
C94 C93 H93 108.7 . . ?
O1 C44 C45 103.9(3) . . ?
O1 C44 H44A 111.0 . . ?
O1 C44 H44B 111.0 . . ?
C45 C44 H44A 111.0 . . ?
C45 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O2 C92 C93 104.5(3) . . ?
O2 C92 H92A 110.8 . . ?
O2 C92 H92B 110.8 . . ?
C93 C92 H92A 110.8 . . ?
C93 C92 H92B 110.8 . . ?
H92A C92 H92B 108.9 . . ?
C93 C94 H94 107.8 . . ?
C96 C94 C93 110.4(3) . . ?
C96 C94 H94 107.8 . . ?
C95 C94 C93 112.3(3) . . ?
C95 C94 H94 107.8 . . ?
C95 C94 C96 110.4(3) . . ?
C45 C46 H46 107.7 . . ?
C45 C46 C48 112.5(3) . . ?
C45 C46 C47 109.2(3) . . ?
C48 C46 H46 107.7 . . ?
C48 C46 C47 111.8(4) . . ?
C47 C46 H46 107.7 . . ?
C84 C83 H83 120.1 . . ?
C82 C83 C84 119.8(4) . . ?
C82 C83 H83 120.1 . . ?
C77 C78 C73 120.8(4) . . ?
C77 C78 H78 119.6 . . ?
C73 C78 H78 119.6 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.2(4) . . ?
C58 C59 H59 119.9 . . ?
C52 C68 C70 110.0(3) . . ?
C71 C68 C52 109.3(3) . . ?
C71 C68 C70 108.9(3) . . ?
C69 C68 C52 112.0(3) . . ?
C69 C68 C71 108.0(3) . . ?
C69 C68 C70 108.6(3) . . ?
C57 C56 C55 118.4(3) . . ?
C57 C56 C61 118.5(3) . . ?
C61 C56 C55 123.1(3) . . ?
C76 C75 H75 120.1 . . ?
C76 C75 C74 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C89 C88 H88 120.5 . . ?
C89 C88 C87 119.0(3) . . ?
C87 C88 H88 120.5 . . ?
C36 C31 C24 122.9(4) . . ?
C36 C31 C32 118.4(4) . . ?
C32 C31 C24 118.7(4) . . ?
C62 C67 H67 119.6 . . ?
C66 C67 C62 120.8(6) . . ?
C66 C67 H67 119.6 . . ?
C31 C36 H36 119.4 . . ?
C31 C36 C35 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.8(4) . . ?
C81 C80 H80 119.6 . . ?
C60 C61 H61 119.5 . . ?
C56 C61 C60 121.1(4) . . ?
C56 C61 H61 119.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C73 C74 C75 120.5(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C86 C87 C88 121.0(3) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 H87 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(6) . . ?
C33 C32 H32 120.2 . . ?
C65 C66 C67 120.8(5) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 C82 H82 119.7 . . ?
C83 C82 C81 120.6(4) . . ?
C81 C82 H82 119.7 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(5) . . ?
C64 C63 H63 119.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 H58 119.9 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(4) . . ?
C82 C81 H81 120.2 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.4(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(5) . . ?
C34 C33 H33 119.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C65 C64 C63 119.4(7) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.4(5) . . ?
C33 C34 H34 120.8 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 180.0(3) . . . . ?
N1 C1 C6 C7 -2.7(4) . . . . ?
N1 C1 C6 C5 178.8(3) . . . . ?
N1 C37 C38 C39 179.8(3) . . . . ?
N1 C37 C38 C43 -1.6(4) . . . . ?
N1 C37 C42 C24 2.7(4) . . . . ?
N1 C37 C42 C41 -179.7(3) . . . . ?
O1 C7 C6 C1 178.9(3) . . . . ?
O1 C7 C6 C5 -2.6(4) . . . . ?
C25 C30 C29 C28 0.5(6) . . . . ?
C25 C24 C42 C37 -150.9(3) . . . . ?
C25 C24 C42 C41 31.6(4) . . . . ?
C25 C24 C31 C36 -94.5(4) . . . . ?
C25 C24 C31 C32 84.1(4) . . . . ?
N4 C91 C90 C89 -176.6(3) . . . . ?
N4 C91 C90 C85 4.6(5) . . . . ?
N4 C93 C92 O2 4.0(4) . . . . ?
N4 C93 C94 C96 177.1(3) . . . . ?
N4 C93 C94 C95 53.4(4) . . . . ?
O2 C91 C90 C89 4.0(4) . . . . ?
O2 C91 C90 C85 -174.8(3) . . . . ?
C1 N1 C37 C38 -110.7(3) . . . . ?
C1 N1 C37 C42 69.5(4) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C6 C5 C4 1.6(5) . . . . ?
N3 C85 C90 C89 179.1(3) . . . . ?
N3 C85 C90 C91 -2.1(4) . . . . ?
N3 C85 C86 C87 -178.8(3) . . . . ?
N2 C7 C6 C1 -5.8(5) . . . . ?
N2 C7 C6 C5 172.6(3) . . . . ?
N2 C45 C44 O1 17.4(4) . . . . ?
N2 C45 C46 C48 -49.1(5) . . . . ?
N2 C45 C46 C47 -173.9(4) . . . . ?
C72 C54 C53 C52 179.8(3) . . . . ?
C72 C54 C49 N3 -2.9(4) . . . . ?
C72 C54 C49 C50 179.7(3) . . . . ?
C72 C79 C84 C83 -176.2(3) . . . . ?
C72 C79 C80 C81 176.2(3) . . . . ?
C72 C73 C78 C77 -179.8(3) . . . . ?
C72 C73 C74 C75 -178.3(5) . . . . ?
C37 N1 C1 C2 24.2(4) . . . . ?
C37 N1 C1 C6 -157.1(3) . . . . ?
C37 C38 C43 C8 -74.2(4) . . . . ?
C37 C38 C43 C14 157.9(3) . . . . ?
C54 C72 C79 C84 79.4(4) . . . . ?
C54 C72 C79 C80 -98.9(4) . . . . ?
C54 C72 C73 C78 -161.2(3) . . . . ?
C54 C72 C73 C74 18.3(5) . . . . ?
C30 C25 C24 C42 -101.2(4) . . . . ?
C30 C25 C24 C31 26.5(5) . . . . ?
C30 C25 C26 C27 -1.1(6) . . . . ?
C30 C29 C28 C27 0.5(7) . . . . ?
C50 C55 C62 C67 149.5(3) . . . . ?
C50 C55 C62 C63 -32.1(5) . . . . ?
C50 C55 C56 C57 -81.2(4) . . . . ?
C50 C55 C56 C61 98.0(4) . . . . ?
C7 O1 C44 C45 -15.5(4) . . . . ?
C7 N2 C45 C44 -13.3(4) . . . . ?
C7 N2 C45 C46 -139.5(3) . . . . ?
C7 C6 C5 C4 -176.9(3) . . . . ?
C15 C14 C43 C8 -26.0(4) . . . . ?
C15 C14 C43 C38 101.7(4) . . . . ?
C15 C14 C19 C18 -0.6(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C2 C1 C6 C7 176.1(3) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C79 C72 C54 C53 23.5(4) . . . . ?
C79 C72 C54 C49 -157.6(3) . . . . ?
C79 C72 C73 C78 70.5(4) . . . . ?
C79 C72 C73 C74 -110.1(4) . . . . ?
C79 C84 C83 C82 -0.8(6) . . . . ?
C79 C80 C81 C82 0.7(6) . . . . ?
C22 C20 C40 C39 130.3(3) . . . . ?
C22 C20 C40 C41 -49.2(4) . . . . ?
C8 C13 C12 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C39 C38 C43 C8 104.4(3) . . . . ?
C39 C38 C43 C14 -23.4(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C24 C25 C30 C29 177.0(3) . . . . ?
C24 C25 C26 C27 -178.5(4) . . . . ?
C24 C31 C36 C35 177.6(4) . . . . ?
C24 C31 C32 C33 -177.9(4) . . . . ?
C51 C50 C49 N3 -176.5(3) . . . . ?
C51 C50 C49 C54 0.9(5) . . . . ?
C51 C50 C55 C62 100.6(4) . . . . ?
C51 C50 C55 C56 -27.7(5) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C51 C52 C68 C71 -68.6(4) . . . . ?
C51 C52 C68 C69 171.7(3) . . . . ?
C51 C52 C68 C70 50.9(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C19 C18 C17 0.3(7) . . . . ?
C38 C37 C42 C24 -177.1(3) . . . . ?
C38 C37 C42 C41 0.5(4) . . . . ?
C38 C39 C40 C20 -178.7(3) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C16 C15 C14 C43 -176.8(3) . . . . ?
C16 C15 C14 C19 0.3(5) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C21 C20 C40 C39 9.4(5) . . . . ?
C21 C20 C40 C41 -170.1(3) . . . . ?
C29 C28 C27 C26 -1.8(7) . . . . ?
C40 C39 C38 C37 -0.2(5) . . . . ?
C40 C39 C38 C43 -178.8(3) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
C40 C41 C42 C24 177.7(3) . . . . ?
C53 C54 C49 N3 176.0(3) . . . . ?
C53 C54 C49 C50 -1.4(5) . . . . ?
C53 C52 C51 C50 -0.4(5) . . . . ?
C53 C52 C68 C71 110.4(4) . . . . ?
C53 C52 C68 C69 -9.2(4) . . . . ?
C53 C52 C68 C70 -130.1(3) . . . . ?
C43 C8 C13 C12 179.5(4) . . . . ?
C43 C8 C9 C10 -178.8(5) . . . . ?
C43 C14 C19 C18 176.7(4) . . . . ?
C49 N3 C85 C90 157.0(3) . . . . ?
C49 N3 C85 C86 -24.1(4) . . . . ?
C49 C54 C53 C52 1.0(5) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C49 C50 C55 C62 -77.3(4) . . . . ?
C49 C50 C55 C56 154.5(3) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
C42 C37 C38 C43 178.2(3) . . . . ?
C42 C24 C31 C36 33.0(5) . . . . ?
C42 C24 C31 C32 -148.4(3) . . . . ?
C42 C41 C40 C20 178.8(3) . . . . ?
C42 C41 C40 C39 -0.8(5) . . . . ?
C76 C77 C78 C73 -1.7(6) . . . . ?
C76 C75 C74 C73 -2.2(9) . . . . ?
C89 C88 C87 C86 0.2(6) . . . . ?
C77 C76 C75 C74 1.2(9) . . . . ?
C13 C8 C43 C14 -77.2(4) . . . . ?
C13 C8 C43 C38 155.0(3) . . . . ?
C13 C8 C9 C10 1.1(7) . . . . ?
C91 N4 C93 C92 -2.7(4) . . . . ?
C91 N4 C93 C94 -127.5(3) . . . . ?
C91 O2 C92 C93 -3.8(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C55 C50 C51 C52 -177.8(3) . . . . ?
C55 C50 C49 N3 1.5(5) . . . . ?
C55 C50 C49 C54 178.8(3) . . . . ?
C55 C62 C67 C66 179.4(4) . . . . ?
C55 C62 C63 C64 -178.3(4) . . . . ?
C55 C56 C61 C60 -177.2(4) . . . . ?
C85 N3 C49 C54 113.1(3) . . . . ?
C85 N3 C49 C50 -69.5(4) . . . . ?
C85 C86 C87 C88 -0.3(5) . . . . ?
C90 C89 C88 C87 0.1(6) . . . . ?
C90 C85 C86 C87 0.2(5) . . . . ?
C28 C27 C26 C25 2.1(7) . . . . ?
C62 C55 C56 C57 151.0(4) . . . . ?
C62 C55 C56 C61 -29.8(5) . . . . ?
C62 C67 C66 C65 -0.8(7) . . . . ?
C62 C63 C64 C65 -1.3(8) . . . . ?
C84 C79 C80 C81 -2.1(5) . . . . ?
C84 C83 C82 C81 -0.6(6) . . . . ?
C86 C85 C90 C89 0.1(4) . . . . ?
C86 C85 C90 C91 178.9(3) . . . . ?
C19 C14 C43 C8 156.8(3) . . . . ?
C19 C14 C43 C38 -75.4(4) . . . . ?
C23 C20 C40 C39 -111.1(4) . . . . ?
C23 C20 C40 C41 69.3(4) . . . . ?
C57 C56 C61 C60 2.1(6) . . . . ?
C60 C59 C58 C57 -0.8(8) . . . . ?
C73 C72 C54 C53 -104.7(3) . . . . ?
C73 C72 C54 C49 74.2(4) . . . . ?
C73 C72 C79 C84 -152.4(3) . . . . ?
C73 C72 C79 C80 29.3(4) . . . . ?
C45 N2 C7 O1 3.8(4) . . . . ?
C45 N2 C7 C6 -171.4(3) . . . . ?
C9 C8 C43 C14 102.7(4) . . . . ?
C9 C8 C43 C38 -25.1(5) . . . . ?
C9 C8 C13 C12 -0.4(6) . . . . ?
C93 N4 C91 O2 0.3(4) . . . . ?
C93 N4 C91 C90 -179.1(3) . . . . ?
C44 O1 C7 N2 8.0(4) . . . . ?
C44 O1 C7 C6 -176.3(3) . . . . ?
C44 C45 C46 C48 -168.7(3) . . . . ?
C44 C45 C46 C47 66.5(5) . . . . ?
C26 C25 C30 C29 -0.2(6) . . . . ?
C26 C25 C24 C42 76.1(4) . . . . ?
C26 C25 C24 C31 -156.3(4) . . . . ?
C92 O2 C91 N4 2.4(4) . . . . ?
C92 O2 C91 C90 -178.1(3) . . . . ?
C92 C93 C94 C96 59.1(4) . . . . ?
C92 C93 C94 C95 -64.6(4) . . . . ?
C94 C93 C92 O2 125.9(3) . . . . ?
C46 C45 C44 O1 143.0(3) . . . . ?
C83 C82 C81 C80 0.7(6) . . . . ?
C78 C73 C74 C75 1.1(8) . . . . ?
C59 C60 C61 C56 -2.1(6) . . . . ?
C68 C52 C51 C50 178.7(3) . . . . ?
C68 C52 C53 C54 -179.1(3) . . . . ?
C56 C55 C62 C67 -83.0(4) . . . . ?
C56 C55 C62 C63 95.4(4) . . . . ?
C56 C57 C58 C59 0.8(8) . . . . ?
C75 C76 C77 C78 0.6(8) . . . . ?
C88 C89 C90 C91 -179.0(3) . . . . ?
C88 C89 C90 C85 -0.2(5) . . . . ?
C31 C24 C42 C37 80.7(4) . . . . ?
C31 C24 C42 C41 -96.9(4) . . . . ?
C31 C36 C35 C34 1.1(9) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C67 C62 C63 C64 0.1(6) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
C36 C35 C34 C33 -0.8(9) . . . . ?
C80 C79 C84 C83 2.1(5) . . . . ?
C61 C60 C59 C58 1.4(7) . . . . ?
C74 C73 C78 C77 0.8(6) . . . . ?
C32 C31 C36 C35 -1.1(7) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C66 C65 C64 C63 1.5(8) . . . . ?
C63 C62 C67 C66 1.0(6) . . . . ?
C58 C57 C56 C55 177.9(4) . . . . ?
C58 C57 C56 C61 -1.4(7) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C64 C65 C66 C67 -0.4(8) . . . . ?
C12 C11 C10 C9 0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_mx125_20
_database_code_depnum_ccdc_archive 'CCDC 2132490'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H40 Al Cl2 N2 O'
_chemical_formula_sum            'C45 H40 Al Cl2 N2 O'
_chemical_formula_weight         722.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   12.7756(2)
_cell_length_b                   9.9253(2)
_cell_length_c                   30.1239(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.056(2)
_cell_angle_gamma                90
_cell_volume                     3782.07(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32612
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.6010
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.161
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.037
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                10357
_reflns_number_total             11268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 4366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C36(0.5) H36(0.5) C3'(0.5) H3'(0.5) C37(0.5) C4'(0.5) C38(0.5)
 H38(0.5) C5'(0.5) H5'(0.5) C14(0.5) C14'(0.5) C15(0.5) H15(0.5) C15'(0.5)
 H15'(0.5) C16(0.5) H16(0.5) C16'(0.5) H16'(0.5) C17(0.5) H17(0.5) C17'(0.5)
 H17'(0.5) C18(0.5) H18(0.5) C18'(0.5) H18'(0.5) C19(0.5) H19(0.5) C19'(0.5)
 H19'(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C20'(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5)
3.a Ternary CH refined with riding coordinates:
 C21(H21), C42(H42), C43(H43)
3.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C3'(H3'), C38(H38), C5'(H5'), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C15'(H15'), C16(H16), C16'(H16'), C17(H17), C17'(H17'),
 C18(H18), C18'(H18'), C19(H19), C19'(H19'), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C2(H2),
 C3(H3), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.93475(4) 0.81877(5) 0.10619(2) 0.02742(10) Uani 1 1 d . . . . .
Cl2 Cl 0.66369(4) 0.81693(5) 0.08449(2) 0.02968(10) Uani 1 1 d . . . . .
Al1 Al 0.79907(4) 0.94016(5) 0.08432(2) 0.01650(10) Uani 1 1 d . . . . .
O1 O 0.85488(13) 1.13660(15) -0.02619(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.79068(11) 1.10788(15) 0.10923(4) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.81861(11) 0.99343(15) 0.02647(5) 0.0189(3) Uani 1 1 d . . . . .
C34 C 0.77488(13) 1.11603(18) 0.15588(5) 0.0178(3) Uani 1 1 d . . . . .
C35 C 0.67204(13) 1.1229(2) 0.16761(6) 0.0228(3) Uani 1 1 d . . . . .
C36 C 0.6617(7) 1.1129(7) 0.2148(3) 0.0192(14) Uani 0.5 1 d . . P A 1
H36 H 0.593062 1.106087 0.223393 0.023 Uiso 0.5 1 calc R U P A 1
C3' C 0.6582(7) 1.1558(7) 0.2104(3) 0.0209(14) Uani 0.5 1 d . . P A 2
H3' H 0.588719 1.172795 0.216886 0.025 Uiso 0.5 1 calc R U P A 2
C37 C 0.7489(6) 1.1130(6) 0.2478(2) 0.0219(12) Uani 0.5 1 d . . P A 1
C4' C 0.7434(5) 1.1654(6) 0.2452(2) 0.0224(12) Uani 0.5 1 d . . P A 2
C38 C 0.8489(9) 1.1083(7) 0.2346(4) 0.0199(15) Uani 0.5 1 d . . P A 1
H38 H 0.909002 1.098784 0.256867 0.024 Uiso 0.5 1 calc R U P A 1
C5' C 0.8439(10) 1.1503(8) 0.2339(4) 0.0234(17) Uani 0.5 1 d . . P A 2
H5' H 0.902766 1.162684 0.256555 0.028 Uiso 0.5 1 calc R U P A 2
C39 C 0.86325(13) 1.1171(2) 0.18971(6) 0.0225(3) Uani 1 1 d . . . . .
C40 C 0.57441(13) 1.12587(18) 0.13204(6) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.48054(13) 1.05341(19) 0.14785(5) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.49167(14) 0.9189(2) 0.16129(6) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.557806 0.875117 0.161322 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40775(17) 0.8481(2) 0.17461(7) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.416607 0.756375 0.183315 0.038 Uiso 1 1 calc R U . . .
C11 C 0.31062(16) 0.9110(2) 0.17526(7) 0.0313(4) Uani 1 1 d . . . . .
H11 H 0.253209 0.863020 0.184619 0.038 Uiso 1 1 calc R U . . .
C12 C 0.29869(14) 1.0445(2) 0.16211(6) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.232645 1.088146 0.162468 0.032 Uiso 1 1 calc R U . . .
C13 C 0.38282(14) 1.1153(2) 0.14834(6) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.373384 1.206642 0.139214 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5495(8) 1.2688(11) 0.1232(2) 0.0190(14) Uani 0.5 1 d . . P B 1
C14' C 0.5406(8) 1.2663(10) 0.1088(2) 0.0197(14) Uani 0.5 1 d . . P B 2
C15 C 0.5049(5) 1.3065(7) 0.0799(2) 0.0339(13) Uani 0.5 1 d . . P B 1
H15 H 0.496540 1.239481 0.057148 0.041 Uiso 0.5 1 calc R U P B 1
C15' C 0.5020(5) 1.2680(7) 0.0642(2) 0.0321(11) Uani 0.5 1 d . . P B 2
H15' H 0.498502 1.186836 0.047389 0.039 Uiso 0.5 1 calc R U P B 2
C16 C 0.4721(5) 1.4372(8) 0.0685(2) 0.0420(12) Uani 0.5 1 d . . P B 1
H16 H 0.441554 1.459407 0.038852 0.050 Uiso 0.5 1 calc R U P B 1
C16' C 0.4677(5) 1.3883(7) 0.0434(3) 0.0514(14) Uani 0.5 1 d . . P B 2
H16' H 0.439715 1.389958 0.012439 0.062 Uiso 0.5 1 calc R U P B 2
C17 C 0.4857(6) 1.5341(7) 0.1021(3) 0.0391(15) Uani 0.5 1 d . . P B 1
H17 H 0.465270 1.624527 0.095007 0.047 Uiso 0.5 1 calc R U P B 1
C17' C 0.4754(5) 1.5065(9) 0.0688(3) 0.057(2) Uani 0.5 1 d . . P B 2
H17' H 0.452502 1.589590 0.055029 0.068 Uiso 0.5 1 calc R U P B 2
C18 C 0.5276(4) 1.5024(5) 0.1449(2) 0.0359(10) Uani 0.5 1 d . . P B 1
H18 H 0.535668 1.569713 0.167596 0.043 Uiso 0.5 1 calc R U P B 1
C18' C 0.5159(6) 1.5036(7) 0.1138(4) 0.0445(18) Uani 0.5 1 d . . P B 2
H18' H 0.522866 1.584373 0.130818 0.053 Uiso 0.5 1 calc R U P B 2
C19 C 0.5582(4) 1.3714(5) 0.15495(19) 0.0263(9) Uani 0.5 1 d . . P B 1
H19 H 0.586581 1.350114 0.184981 0.032 Uiso 0.5 1 calc R U P B 1
C19' C 0.5459(4) 1.3823(6) 0.1335(2) 0.0333(11) Uani 0.5 1 d . . P B 2
H19' H 0.570784 1.378932 0.164684 0.040 Uiso 0.5 1 calc R U P B 2
C20 C 0.7340(4) 1.1226(7) 0.29679(16) 0.0315(11) Uani 0.5 1 d . . P A 1
H20A H 0.679744 1.190123 0.300261 0.047 Uiso 0.5 1 calc R U P A 1
H20B H 0.800872 1.149064 0.314684 0.047 Uiso 0.5 1 calc R U P A 1
H20C H 0.711745 1.034845 0.307084 0.047 Uiso 0.5 1 calc R U P A 1
C20' C 0.7282(4) 1.1958(8) 0.29304(17) 0.0365(12) Uani 0.5 1 d . . P A 2
H20D H 0.792548 1.172090 0.313186 0.055 Uiso 0.5 1 calc R U P A 2
H20E H 0.668656 1.142979 0.300953 0.055 Uiso 0.5 1 calc R U P A 2
H20F H 0.713387 1.292021 0.295998 0.055 Uiso 0.5 1 calc R U P A 2
C21 C 0.97596(12) 1.11456(19) 0.17838(5) 0.0189(3) Uani 1 1 d . . . . .
H21 H 0.974545 1.058348 0.150748 0.023 Uiso 1 1 calc R U . . .
C22 C 1.05212(13) 1.04515(18) 0.21526(5) 0.0190(3) Uani 1 1 d . . . . .
C23 C 1.04001(15) 0.9074(2) 0.22233(6) 0.0264(4) Uani 1 1 d . . . . .
H23 H 0.985595 0.859288 0.204231 0.032 Uiso 1 1 calc R U . . .
C24 C 1.10644(15) 0.8396(2) 0.25549(6) 0.0269(4) Uani 1 1 d . . . . .
H24 H 1.097489 0.745677 0.259816 0.032 Uiso 1 1 calc R U . . .
C25 C 1.18593(14) 0.9092(2) 0.28227(6) 0.0249(4) Uani 1 1 d . . . . .
H25 H 1.230966 0.863749 0.305263 0.030 Uiso 1 1 calc R U . . .
C26 C 1.19872(14) 1.0455(2) 0.27509(6) 0.0244(4) Uani 1 1 d . . . . .
H26 H 1.253514 1.093365 0.293042 0.029 Uiso 1 1 calc R U . . .
C27 C 1.13243(13) 1.11308(19) 0.24194(6) 0.0206(3) Uani 1 1 d . . . . .
H27 H 1.142190 1.206756 0.237501 0.025 Uiso 1 1 calc R U . . .
C28 C 1.01153(13) 1.25485(18) 0.16661(6) 0.0194(3) Uani 1 1 d . . . . .
C29 C 1.05787(15) 1.27361(19) 0.12783(6) 0.0232(4) Uani 1 1 d . . . . .
H29 H 1.067948 1.198313 0.109425 0.028 Uiso 1 1 calc R U . . .
C30 C 1.08966(17) 1.4012(2) 0.11564(7) 0.0314(4) Uani 1 1 d . . . . .
H30 H 1.121195 1.412266 0.089128 0.038 Uiso 1 1 calc R U . . .
C31 C 1.07528(17) 1.5116(2) 0.14217(7) 0.0323(4) Uani 1 1 d . . . . .
H31 H 1.096505 1.598752 0.133895 0.039 Uiso 1 1 calc R U . . .
C32 C 1.02985(16) 1.4943(2) 0.18076(7) 0.0304(4) Uani 1 1 d . . . . .
H32 H 1.019881 1.569913 0.199028 0.036 Uiso 1 1 calc R U . . .
C33 C 0.99852(14) 1.3669(2) 0.19314(6) 0.0254(4) Uani 1 1 d . . . . .
H33 H 0.967982 1.356371 0.219926 0.030 Uiso 1 1 calc R U . . .
C1 C 0.79967(13) 1.22862(18) 0.08718(6) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.79156(14) 1.35338(18) 0.10940(6) 0.0227(3) Uani 1 1 d . . . . .
H2 H 0.777730 1.352847 0.139571 0.027 Uiso 1 1 calc R U . . .
C3 C 0.80296(19) 1.4745(2) 0.08891(7) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.795991 1.555658 0.104943 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8247(3) 1.4806(2) 0.04475(8) 0.0533(8) Uani 1 1 d . . . . .
H4 H 0.834570 1.564908 0.031017 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8315(3) 1.3632(2) 0.02171(7) 0.0451(6) Uani 1 1 d . . . . .
H5 H 0.844697 1.366756 -0.008534 0.054 Uiso 1 1 calc R U . . .
C6 C 0.81939(17) 1.23644(19) 0.04177(6) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.82981(15) 1.11848(19) 0.01501(6) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.86597(19) 1.0052(2) -0.04620(7) 0.0313(4) Uani 1 1 d . . . . .
H41A H 0.939146 0.991378 -0.052583 0.038 Uiso 1 1 calc R U . . .
H41B H 0.816738 0.995798 -0.074485 0.038 Uiso 1 1 calc R U . . .
C42 C 0.83872(15) 0.90381(19) -0.01093(6) 0.0220(3) Uani 1 1 d . . . . .
H42 H 0.902627 0.847750 -0.000757 0.026 Uiso 1 1 calc R U . . .
C43 C 0.74586(15) 0.8102(2) -0.02667(6) 0.0274(4) Uani 1 1 d . . . . .
H43 H 0.733533 0.752174 -0.000752 0.033 Uiso 1 1 calc R U . . .
C44 C 0.64392(18) 0.8889(3) -0.04196(8) 0.0412(5) Uani 1 1 d . . . . .
H44A H 0.627790 0.947006 -0.017511 0.062 Uiso 1 1 calc R U . . .
H44B H 0.585526 0.825580 -0.050135 0.062 Uiso 1 1 calc R U . . .
H44C H 0.653280 0.944392 -0.068025 0.062 Uiso 1 1 calc R U . . .
C45 C 0.7771(2) 0.7183(3) -0.06346(8) 0.0381(5) Uani 1 1 d . . . . .
H45A H 0.787644 0.772626 -0.089620 0.057 Uiso 1 1 calc R U . . .
H45B H 0.720768 0.652353 -0.072070 0.057 Uiso 1 1 calc R U . . .
H45C H 0.842811 0.670953 -0.052232 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1377(6) . ?
Cl2 Al1 2.1190(7) . ?
Al1 N1 1.8352(15) . ?
Al1 N2 1.8711(15) . ?
O1 C7 1.337(2) . ?
O1 C41 1.452(3) . ?
N1 C34 1.450(2) . ?
N1 C1 1.383(2) . ?
N2 C7 1.302(2) . ?
N2 C42 1.486(2) . ?
C34 C35 1.409(2) . ?
C34 C39 1.411(2) . ?
C35 C36 1.451(9) . ?
C35 C3' 1.366(10) . ?
C35 C40 1.526(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(12) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.405(11) . ?
C37 C38 1.391(14) . ?
C37 C20 1.517(8) . ?
C4' C5' 1.382(14) . ?
C4' C20' 1.511(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(12) . ?
C5' H5' 0.9500 . ?
C5' C39 1.426(11) . ?
C39 C21 1.526(2) . ?
C40 C8 1.530(2) . ?
C40 C14 1.471(11) . ?
C40 C14' 1.592(9) . ?
C8 C9 1.397(3) . ?
C8 C13 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(8) . ?
C14 C19 1.391(10) . ?
C14' C15' 1.364(8) . ?
C14' C19' 1.367(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.390(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(12) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.398(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(9) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.381(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.373(10) . ?
C19 H19 0.9500 . ?
C19' H19' 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.534(2) . ?
C21 C28 1.522(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(2) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9500 . ?
C1 C2 1.418(2) . ?
C1 C6 1.427(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 C7 1.438(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.538(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(3) . ?
C43 C45 1.531(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
Cl2 Al1 Cl1 107.50(3) . . ?
N1 Al1 Cl1 118.46(5) . . ?
N1 Al1 Cl2 115.35(5) . . ?
N1 Al1 N2 98.48(7) . . ?
N2 Al1 Cl1 103.77(5) . . ?
N2 Al1 Cl2 112.39(5) . . ?
C7 O1 C41 108.34(14) . . ?
C34 N1 Al1 118.09(11) . . ?
C1 N1 Al1 125.19(11) . . ?
C1 N1 C34 116.71(14) . . ?
C7 N2 Al1 123.39(12) . . ?
C7 N2 C42 109.44(14) . . ?
C42 N2 Al1 126.64(12) . . ?
C35 C34 N1 120.46(14) . . ?
C35 C34 C39 119.90(15) . . ?
C39 C34 N1 119.64(14) . . ?
C34 C35 C36 117.3(4) . . ?
C34 C35 C40 121.60(15) . . ?
C36 C35 C40 120.8(4) . . ?
C3' C35 C34 119.8(4) . . ?
C3' C35 C40 117.2(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(7) . . ?
C37 C36 H36 119.0 . . ?
C35 C3' H3' 118.9 . . ?
C35 C3' C4' 122.1(7) . . ?
C4' C3' H3' 118.9 . . ?
C36 C37 C38 118.3(8) . . ?
C36 C37 C20 120.0(7) . . ?
C38 C37 C20 121.6(7) . . ?
C3' C4' C20' 122.3(6) . . ?
C5' C4' C3' 117.3(8) . . ?
C5' C4' C20' 120.4(7) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.7(9) . . ?
C39 C38 H38 119.1 . . ?
C4' C5' H5' 118.5 . . ?
C4' C5' C39 123.0(9) . . ?
C39 C5' H5' 118.5 . . ?
C34 C39 C5' 116.7(5) . . ?
C34 C39 C21 121.53(14) . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 C21 118.2(5) . . ?
C5' C39 C21 120.3(5) . . ?
C35 C40 C8 111.81(14) . . ?
C35 C40 C14' 118.0(3) . . ?
C8 C40 C14' 111.9(4) . . ?
C14 C40 C35 106.3(3) . . ?
C14 C40 C8 110.5(4) . . ?
C9 C8 C40 119.16(15) . . ?
C13 C8 C40 122.58(17) . . ?
C13 C8 C9 118.25(17) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.10(17) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.19(18) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.57(18) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.64(19) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C40 118.5(7) . . ?
C19 C14 C40 125.9(5) . . ?
C19 C14 C15 115.4(9) . . ?
C15' C14' C40 118.8(7) . . ?
C15' C14' C19' 120.6(7) . . ?
C19' C14' C40 120.5(5) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(8) . . ?
C16 C15 H15 118.4 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(7) . . ?
C16' C15' H15' 119.9 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 H16 121.2 . . ?
C15' C16' H16' 120.7 . . ?
C15' C16' C17' 118.7(6) . . ?
C17' C16' H16' 120.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' C16' 120.5(7) . . ?
C18' C17' H17' 119.8 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C17' C18' H18' 120.4 . . ?
C19' C18' C17' 119.1(7) . . ?
C19' C18' H18' 120.4 . . ?
C14 C19 H19 118.4 . . ?
C18 C19 C14 123.1(6) . . ?
C18 C19 H19 118.4 . . ?
C14' C19' C18' 120.9(7) . . ?
C14' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C37 C20 H20A 109.5 . . ?
C37 C20 H20B 109.5 . . ?
C37 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4' C20' H20D 109.5 . . ?
C4' C20' H20E 109.5 . . ?
C4' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C39 C21 H21 106.7 . . ?
C39 C21 C22 111.59(14) . . ?
C22 C21 H21 106.7 . . ?
C28 C21 C39 111.05(15) . . ?
C28 C21 H21 106.7 . . ?
C28 C21 C22 113.56(13) . . ?
C23 C22 C21 118.55(15) . . ?
C27 C22 C21 122.98(16) . . ?
C27 C22 C23 118.47(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.97(17) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.93(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.23(17) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.78(17) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.61(17) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C21 119.54(16) . . ?
C33 C28 C21 122.24(16) . . ?
C33 C28 C29 118.22(17) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.02(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.00(19) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.52(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.62(19) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.61(18) . . ?
C32 C33 H33 119.7 . . ?
N1 C1 C2 120.91(15) . . ?
N1 C1 C6 123.03(16) . . ?
C2 C1 C6 116.05(16) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.33(18) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.38(16) . . ?
C5 C6 C1 120.19(18) . . ?
C5 C6 C7 117.42(17) . . ?
O1 C7 C6 117.64(16) . . ?
N2 C7 O1 115.09(16) . . ?
N2 C7 C6 127.26(16) . . ?
O1 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
O1 C41 C42 104.83(14) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
N2 C42 C41 102.24(15) . . ?
N2 C42 H42 108.7 . . ?
N2 C42 C43 112.96(15) . . ?
C41 C42 H42 108.7 . . ?
C43 C42 C41 115.10(16) . . ?
C43 C42 H42 108.7 . . ?
C42 C43 H43 107.9 . . ?
C42 C43 C44 111.88(18) . . ?
C42 C43 C45 108.50(17) . . ?
C44 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C45 C43 C44 112.50(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Cl1 Al1 N1 C34 -69.25(12) . . . . ?
Cl1 Al1 N1 C1 109.82(12) . . . . ?
Cl1 Al1 N2 C7 -117.44(14) . . . . ?
Cl1 Al1 N2 C42 53.39(14) . . . . ?
Cl2 Al1 N1 C34 60.19(12) . . . . ?
Cl2 Al1 N1 C1 -120.74(12) . . . . ?
Cl2 Al1 N2 C7 126.72(14) . . . . ?
Cl2 Al1 N2 C42 -62.45(15) . . . . ?
Al1 N1 C34 C35 -91.34(18) . . . . ?
Al1 N1 C34 C39 88.68(18) . . . . ?
Al1 N1 C1 C2 179.72(13) . . . . ?
Al1 N1 C1 C6 -1.5(2) . . . . ?
Al1 N2 C7 O1 172.73(12) . . . . ?
Al1 N2 C7 C6 -6.5(3) . . . . ?
Al1 N2 C42 C41 -170.92(13) . . . . ?
Al1 N2 C42 C43 64.80(19) . . . . ?
O1 C41 C42 N2 -1.9(2) . . . . ?
O1 C41 C42 C43 120.90(18) . . . . ?
N1 Al1 N2 C7 4.75(16) . . . . ?
N1 Al1 N2 C42 175.57(14) . . . . ?
N1 C34 C35 C36 172.1(3) . . . . ?
N1 C34 C35 C3' -167.7(4) . . . . ?
N1 C34 C35 C40 -1.6(3) . . . . ?
N1 C34 C39 C38 -172.2(4) . . . . ?
N1 C34 C39 C5' 168.6(4) . . . . ?
N1 C34 C39 C21 2.1(3) . . . . ?
N1 C1 C2 C3 178.18(18) . . . . ?
N1 C1 C6 C5 -177.7(2) . . . . ?
N1 C1 C6 C7 1.0(3) . . . . ?
N2 Al1 N1 C34 179.97(11) . . . . ?
N2 Al1 N1 C1 -0.96(14) . . . . ?
N2 C42 C43 C44 58.0(2) . . . . ?
N2 C42 C43 C45 -177.28(17) . . . . ?
C34 N1 C1 C2 -1.2(2) . . . . ?
C34 N1 C1 C6 177.56(16) . . . . ?
C34 C35 C36 C37 7.7(8) . . . . ?
C34 C35 C3' C4' -8.9(8) . . . . ?
C34 C35 C40 C8 146.47(18) . . . . ?
C34 C35 C40 C14 -92.8(4) . . . . ?
C34 C35 C40 C14' -81.7(4) . . . . ?
C34 C39 C21 C22 -150.47(18) . . . . ?
C34 C39 C21 C28 81.7(2) . . . . ?
C35 C34 C39 C38 7.8(4) . . . . ?
C35 C34 C39 C5' -11.4(5) . . . . ?
C35 C34 C39 C21 -177.90(18) . . . . ?
C35 C36 C37 C38 -6.9(9) . . . . ?
C35 C36 C37 C20 171.2(5) . . . . ?
C35 C3' C4' C5' 4.9(10) . . . . ?
C35 C3' C4' C20' -177.3(6) . . . . ?
C35 C40 C8 C9 -56.9(2) . . . . ?
C35 C40 C8 C13 124.77(17) . . . . ?
C35 C40 C14 C15 147.5(6) . . . . ?
C35 C40 C14 C19 -38.0(9) . . . . ?
C35 C40 C14' C15' 142.3(6) . . . . ?
C35 C40 C14' C19' -40.5(9) . . . . ?
C36 C35 C40 C8 -27.0(4) . . . . ?
C36 C35 C40 C14 93.7(5) . . . . ?
C36 C37 C38 C39 6.5(10) . . . . ?
C3' C35 C40 C8 -47.1(4) . . . . ?
C3' C35 C40 C14' 84.8(5) . . . . ?
C3' C4' C5' C39 -4.3(10) . . . . ?
C37 C38 C39 C34 -7.1(8) . . . . ?
C37 C38 C39 C21 178.5(5) . . . . ?
C4' C5' C39 C34 7.6(9) . . . . ?
C4' C5' C39 C21 174.4(5) . . . . ?
C38 C39 C21 C22 23.9(4) . . . . ?
C38 C39 C21 C28 -103.9(4) . . . . ?
C5' C39 C21 C22 43.5(4) . . . . ?
C5' C39 C21 C28 -84.3(4) . . . . ?
C39 C34 C35 C36 -8.0(4) . . . . ?
C39 C34 C35 C3' 12.3(4) . . . . ?
C39 C34 C35 C40 178.34(18) . . . . ?
C39 C21 C22 C23 66.8(2) . . . . ?
C39 C21 C22 C27 -113.17(18) . . . . ?
C39 C21 C28 C29 -131.04(16) . . . . ?
C39 C21 C28 C33 48.3(2) . . . . ?
C40 C35 C36 C37 -178.6(5) . . . . ?
C40 C35 C3' C4' -175.6(5) . . . . ?
C40 C8 C9 C10 -178.09(17) . . . . ?
C40 C8 C13 C12 178.60(15) . . . . ?
C40 C14 C15 C16 175.8(6) . . . . ?
C40 C14 C19 C18 -176.0(6) . . . . ?
C40 C14' C15' C16' 177.3(6) . . . . ?
C40 C14' C19' C18' -179.3(6) . . . . ?
C8 C40 C14 C15 -91.0(7) . . . . ?
C8 C40 C14 C19 83.6(9) . . . . ?
C8 C40 C14' C15' -85.9(8) . . . . ?
C8 C40 C14' C19' 91.3(8) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C8 C13 C12 0.3(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C14 C40 C8 C9 -175.1(3) . . . . ?
C14 C40 C8 C13 6.5(3) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C14' C40 C8 C9 168.2(3) . . . . ?
C14' C40 C8 C13 -10.1(4) . . . . ?
C14' C15' C16' C17' 1.0(10) . . . . ?
C15 C14 C19 C18 -1.4(11) . . . . ?
C15 C16 C17 C18 -1.3(10) . . . . ?
C15' C14' C19' C18' -2.1(12) . . . . ?
C15' C16' C17' C18' -0.2(10) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C16' C17' C18' C19' -1.8(11) . . . . ?
C17 C18 C19 C14 0.7(9) . . . . ?
C17' C18' C19' C14' 2.9(11) . . . . ?
C19 C14 C15 C16 0.7(12) . . . . ?
C19' C14' C15' C16' 0.1(12) . . . . ?
C20 C37 C38 C39 -171.5(6) . . . . ?
C20' C4' C5' C39 177.8(6) . . . . ?
C21 C22 C23 C24 -179.61(17) . . . . ?
C21 C22 C27 C26 179.54(16) . . . . ?
C21 C28 C29 C30 178.86(17) . . . . ?
C21 C28 C33 C32 -178.51(16) . . . . ?
C22 C21 C28 C29 102.24(18) . . . . ?
C22 C21 C28 C33 -78.4(2) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C28 C21 C22 C23 -166.80(16) . . . . ?
C28 C21 C22 C27 13.3(2) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C33 C28 C29 C30 -0.5(3) . . . . ?
C1 N1 C34 C35 89.5(2) . . . . ?
C1 N1 C34 C39 -90.5(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C6 C7 O1 -175.84(17) . . . . ?
C1 C6 C7 N2 3.4(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 179.85(17) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 O1 2.9(3) . . . . ?
C5 C6 C7 N2 -177.8(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 O1 C41 C42 2.3(2) . . . . ?
C7 N2 C42 C41 0.97(19) . . . . ?
C7 N2 C42 C43 -123.32(17) . . . . ?
C41 O1 C7 N2 -1.9(2) . . . . ?
C41 O1 C7 C6 177.41(17) . . . . ?
C41 C42 C43 C44 -58.9(2) . . . . ?
C41 C42 C43 C45 65.8(2) . . . . ?
C42 N2 C7 O1 0.5(2) . . . . ?
C42 N2 C7 C6 -178.71(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dd_cla17h_auto
_database_code_depnum_ccdc_archive 'CCDC 2236834'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 N2 O'
_chemical_formula_sum            'C28 H32 N2 O'
_chemical_formula_weight         412.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   10.56220(10)
_cell_length_b                   10.56220(10)
_cell_length_c                   37.6815(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3640.55(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    33705
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.1400
_cell_measurement_theta_min      4.8200
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            50580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.768
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 178.00   0.50    0.90    --  113.25  77.00-120.00  174
  2  ω    100.00 178.00   0.50    0.90    --  113.25  15.00 -60.00  156
  3  ω    101.00 178.00   0.50    0.90    --  113.25  30.00  60.00  154
  4  ω    101.00 178.00   0.50    0.90    --  113.25  30.00 150.00  154
  5  ω   -122.00 -35.00   0.50    0.30    --  -47.74 -19.00   0.00  174
  6  ω   -120.00 -35.00   0.50    0.30    --  -47.74 -42.00 -71.00  170
  7  ω   -119.00 -25.00   0.50    0.30    --  -47.74 -77.00-150.00  188
  8  ω   -163.00 -73.00   0.50    0.90    --  -91.75 -67.00  34.00  180
  9  ω    -84.00 -19.00   0.50    0.90    --  -91.75 123.00 164.00  130
 10  ω   -119.00 -33.00   0.50    0.30    --  -47.74 -57.00 120.00  172
 11  ω   -163.00 -79.00   0.50    0.90    --  -91.75 -86.00 158.00  168
 12  ω   -119.00 -73.00   0.50    0.30    --  -47.74-125.00-180.00   92
 13  ω   -119.00 -57.00   0.50    0.30    --  -47.74-148.00 -78.00  124
 14  ω   -119.00 -73.00   0.50    0.30    --  -47.74-125.00 -60.00   92
 15  ω   -119.00 -73.00   0.50    0.30    --  -47.74-125.00 -30.00   92
 16  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00  30.00   54
 17  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00 -30.00   68
 18  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00-150.00   68
 19  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00  30.00   68
 20  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00 120.00   68
 21  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00 150.00   68
 22  ω     42.00  76.00   0.50    0.90    --  113.25 -45.00 -90.00   68
 23  ω     41.00  73.00   0.50    0.90    --  113.25 -42.00 -71.00   64
 24  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00   0.00   54
 25  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00 150.00   54
 26  ω     95.00 178.00   0.50    0.90    --  113.25 125.00   0.00  166
 27  ω     95.00 178.00   0.50    0.90    --  113.25 125.00 -30.00  166
 28  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00-180.00   54
 29  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00-150.00   54
 30  ω     39.00  66.00   0.50    0.90    --  113.25 -30.00  90.00   54
 31  ω     42.00 105.00   0.50    0.90    --  113.25 -90.00  56.00  126
 32  ω     42.00 106.00   0.50    0.90    --  113.25 -94.00 120.00  128
 33  ω     42.00 106.00   0.50    0.90    --  113.25 -94.00 -60.00  128
 34  ω     42.00 108.00   0.50    0.90    --  113.25-110.00 -93.00  132
 35  ω     34.00  95.00   0.50    0.30    --   47.74-125.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0260697000
_diffrn_orient_matrix_UB_12      -0.1141627000
_diffrn_orient_matrix_UB_13      0.0287735000
_diffrn_orient_matrix_UB_21      0.1259731000
_diffrn_orient_matrix_UB_22      0.1188541000
_diffrn_orient_matrix_UB_23      0.0221665000
_diffrn_orient_matrix_UB_31      -0.1086372000
_diffrn_orient_matrix_UB_32      0.0347501000
_diffrn_orient_matrix_UB_33      0.0187744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                5151
_reflns_number_total             5263
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       0.00066(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.7253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C16(H16), C15(H15), C2(H2), C12(H12), C24(H24), C23(H23), C14(H14),
 C5(H5), C13(H13), C3(H3), C22(H22), C4(H4)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50915(13) 0.72205(15) 0.48893(3) 0.0361(3) Uani 1 1 d . . . . .
N1 N 0.13471(14) 0.64986(15) 0.43138(3) 0.0255(3) Uani 1 1 d . . . . .
H1 H 0.128745 0.631562 0.454286 0.031 Uiso 1 1 calc R U . . .
N2 N 0.26530(16) 0.63311(17) 0.49144(4) 0.0297(3) Uani 1 1 d . . . . .
C1 C 0.27015(17) 0.71640(16) 0.41620(4) 0.0226(3) Uani 1 1 d . . . . .
C17 C 0.00171(17) 0.60780(17) 0.41260(4) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.38259(18) 0.69734(18) 0.47315(4) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.39579(17) 0.74493(17) 0.43610(4) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.25589(19) 0.39421(17) 0.56833(4) 0.0270(3) Uani 1 1 d . . . . .
C16 C 0.16435(18) 0.38812(18) 0.59579(4) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.086902 0.406783 0.590949 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1857(2) 0.35498(19) 0.63011(4) 0.0310(4) Uani 1 1 d . . . . .
H15 H 0.121233 0.348581 0.648494 0.037 Uiso 1 1 calc R U . . .
C25 C -0.04976(18) 0.70665(18) 0.40958(4) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.29007(18) 0.75833(18) 0.38025(4) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.207552 0.738216 0.366132 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3702(2) 0.3692(2) 0.57628(4) 0.0316(3) Uani 1 1 d . . . . .
H12 H 0.432851 0.372165 0.557808 0.038 Uiso 1 1 calc R U . . .
C24 C -0.1833(2) 0.6595(2) 0.39260(5) 0.0338(4) Uani 1 1 d . . . . .
H24 H -0.219581 0.725178 0.390003 0.041 Uiso 1 1 calc R U . . .
C18 C -0.07727(18) 0.46594(19) 0.39868(4) 0.0284(3) Uani 1 1 d . . . . .
C23 C -0.26376(19) 0.5191(2) 0.37951(5) 0.0351(4) Uani 1 1 d . . . . .
H23 H -0.355531 0.488272 0.368486 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3006(2) 0.33112(19) 0.63779(4) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.314977 0.308820 0.661347 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3041(2) 0.59883(19) 0.52633(4) 0.0299(3) Uani 1 1 d . . . . .
H9 H 0.270040 0.640178 0.545521 0.036 Uiso 1 1 calc R U . . .
C5 C 0.53374(19) 0.8162(2) 0.42012(5) 0.0332(4) Uani 1 1 d . . . . .
H5 H 0.617279 0.835735 0.433745 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3942(2) 0.33999(19) 0.61089(5) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.474549 0.326162 0.616055 0.040 Uiso 1 1 calc R U . . .
C3 C 0.42754(19) 0.8281(2) 0.36520(4) 0.0306(4) Uani 1 1 d . . . . .
H3 H 0.438142 0.855917 0.340919 0.037 Uiso 1 1 calc R U . . .
C22 C -0.2114(2) 0.4238(2) 0.38238(5) 0.0353(4) Uani 1 1 d . . . . .
H22 H -0.267361 0.327584 0.373123 0.042 Uiso 1 1 calc R U . . .
C4 C 0.55122(19) 0.8587(2) 0.38497(5) 0.0360(4) Uani 1 1 d . . . . .
H4 H 0.645624 0.907798 0.374479 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2326(2) 0.43315(19) 0.53121(4) 0.0307(4) Uani 1 1 d . . . . .
H10A H 0.126486 0.386994 0.526480 0.037 Uiso 1 1 calc R U . . .
H10B H 0.274588 0.393943 0.513833 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0206(2) 0.3596(2) 0.40219(5) 0.0369(4) Uani 1 1 d . . . . .
H19 H 0.088279 0.419205 0.404052 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4714(2) 0.6799(2) 0.52575(4) 0.0375(4) Uani 1 1 d . . . . .
H8A H 0.512324 0.766954 0.541329 0.045 Uiso 1 1 calc R U . . .
H8B H 0.508709 0.615130 0.533641 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0358(2) 0.8581(2) 0.42525(6) 0.0423(5) Uani 1 1 d . . . . .
C21 C -0.0554(3) 0.2608(3) 0.36996(6) 0.0506(5) Uani 1 1 d . . . . .
H21A H -0.161022 0.192827 0.368844 0.076 Uiso 1 1 calc R U . . .
H21B H -0.003973 0.205485 0.371915 0.076 Uiso 1 1 calc R U . . .
H21C H -0.023740 0.320551 0.348377 0.076 Uiso 1 1 calc R U . . .
C20 C -0.0761(4) 0.2714(3) 0.43632(7) 0.0611(7) Uani 1 1 d . . . . .
H20A H -0.056535 0.337918 0.456348 0.092 Uiso 1 1 calc R U . . .
H20B H -0.025865 0.215738 0.440147 0.092 Uiso 1 1 calc R U . . .
H20C H -0.181567 0.203898 0.434421 0.092 Uiso 1 1 calc R U . . .
C28 C 0.0060(3) 0.9686(3) 0.40640(10) 0.0695(9) Uani 1 1 d . . . . .
H28A H 0.022564 0.966704 0.380868 0.104 Uiso 1 1 calc R U . . .
H28B H 0.071870 1.066785 0.415703 0.104 Uiso 1 1 calc R U . . .
H28C H -0.095617 0.943305 0.410543 0.104 Uiso 1 1 calc R U . . .
C27 C 0.0059(3) 0.8535(3) 0.46529(8) 0.0774(10) Uani 1 1 d . . . . .
H27A H -0.098092 0.818788 0.469203 0.116 Uiso 1 1 calc R U . . .
H27B H 0.064389 0.951841 0.475294 0.116 Uiso 1 1 calc R U . . .
H27C H 0.032462 0.787017 0.476906 0.116 Uiso 1 1 calc R U . . .
H26 H 0.140(3) 0.891(2) 0.4234(6) 0.035(5) Uiso 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
O1 C7 1.363(2) . ?
O1 C8 1.451(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.365(2) . ?
N1 C17 1.431(2) . ?
N2 C7 1.276(2) . ?
N2 C9 1.475(2) . ?
C1 C6 1.419(2) . ?
C1 C2 1.408(2) . ?
C17 C25 1.402(2) . ?
C17 C18 1.402(2) . ?
C7 C6 1.467(2) . ?
C6 C5 1.398(2) . ?
C11 C16 1.395(2) . ?
C11 C12 1.391(2) . ?
C11 C10 1.512(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(3) . ?
C25 C24 1.395(2) . ?
C25 C26 1.510(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C18 C22 1.397(2) . ?
C18 C19 1.519(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.531(2) . ?
C9 C8 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(2) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C22 H22 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C21 1.521(3) . ?
C19 C20 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 C28 1.527(3) . ?
C26 C27 1.537(4) . ?
C26 H26 0.98(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C7 O1 C8 105.41(13) . . ?
C1 N1 H1 117.7 . . ?
C1 N1 C17 124.50(12) . . ?
C17 N1 H1 117.7 . . ?
C7 N2 C9 107.26(14) . . ?
N1 C1 C6 121.08(14) . . ?
N1 C1 C2 121.22(14) . . ?
C2 C1 C6 117.69(14) . . ?
C25 C17 N1 119.66(15) . . ?
C18 C17 N1 118.94(14) . . ?
C18 C17 C25 121.35(15) . . ?
O1 C7 C6 115.67(14) . . ?
N2 C7 O1 117.68(14) . . ?
N2 C7 C6 126.63(15) . . ?
C1 C6 C7 120.77(14) . . ?
C5 C6 C1 119.92(15) . . ?
C5 C6 C7 119.29(15) . . ?
C16 C11 C10 119.69(15) . . ?
C12 C11 C16 118.60(15) . . ?
C12 C11 C10 121.67(15) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.41(16) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.50(16) . . ?
C14 C15 H15 119.7 . . ?
C17 C25 C26 120.52(16) . . ?
C24 C25 C17 118.11(16) . . ?
C24 C25 C26 121.35(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.03(15) . . ?
C3 C2 H2 119.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.02(16) . . ?
C13 C12 H12 119.5 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.11(16) . . ?
C23 C24 H24 119.4 . . ?
C17 C18 C19 120.89(15) . . ?
C22 C18 C17 118.15(16) . . ?
C22 C18 C19 120.93(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.16(16) . . ?
C22 C23 H23 119.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.64(15) . . ?
C13 C14 H14 120.2 . . ?
N2 C9 H9 109.4 . . ?
N2 C9 C10 110.43(13) . . ?
N2 C9 C8 103.58(13) . . ?
C10 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C8 C9 C10 114.32(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.46(16) . . ?
C4 C5 H5 119.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.78(17) . . ?
C14 C13 H13 120.1 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.19(15) . . ?
C4 C3 H3 119.4 . . ?
C18 C22 H22 119.5 . . ?
C23 C22 C18 121.09(17) . . ?
C23 C22 H22 119.5 . . ?
C5 C4 C3 118.68(16) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C11 C10 C9 111.58(13) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C18 C19 H19 107.2 . . ?
C18 C19 C21 112.83(17) . . ?
C18 C19 C20 110.62(16) . . ?
C21 C19 H19 107.2 . . ?
C21 C19 C20 111.55(19) . . ?
C20 C19 H19 107.2 . . ?
O1 C8 C9 104.37(13) . . ?
O1 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C25 C26 C28 112.6(2) . . ?
C25 C26 C27 110.23(17) . . ?
C25 C26 H26 108.5(13) . . ?
C28 C26 C27 111.3(2) . . ?
C28 C26 H26 108.8(13) . . ?
C27 C26 H26 105.0(13) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 C7 C6 C1 175.85(14) . . . . ?
O1 C7 C6 C5 -2.7(2) . . . . ?
N1 C1 C6 C7 2.9(2) . . . . ?
N1 C1 C6 C5 -178.59(15) . . . . ?
N1 C1 C2 C3 178.71(16) . . . . ?
N1 C17 C25 C24 -176.93(14) . . . . ?
N1 C17 C25 C26 1.4(2) . . . . ?
N1 C17 C18 C22 176.05(14) . . . . ?
N1 C17 C18 C19 -2.2(2) . . . . ?
N2 C7 C6 C1 -2.5(3) . . . . ?
N2 C7 C6 C5 179.03(17) . . . . ?
N2 C9 C10 C11 -173.37(14) . . . . ?
N2 C9 C8 O1 -12.64(18) . . . . ?
C1 N1 C17 C25 -89.93(19) . . . . ?
C1 N1 C17 C18 92.38(19) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C17 N1 C1 C6 -175.27(15) . . . . ?
C17 N1 C1 C2 4.3(2) . . . . ?
C17 C25 C24 C23 0.8(2) . . . . ?
C17 C25 C26 C28 154.22(18) . . . . ?
C17 C25 C26 C27 -80.8(2) . . . . ?
C17 C18 C22 C23 1.0(3) . . . . ?
C17 C18 C19 C21 -144.37(18) . . . . ?
C17 C18 C19 C20 89.9(2) . . . . ?
C7 O1 C8 C9 11.85(18) . . . . ?
C7 N2 C9 C10 -113.81(16) . . . . ?
C7 N2 C9 C8 9.02(19) . . . . ?
C7 C6 C5 C4 177.81(17) . . . . ?
C6 C1 C2 C3 -1.7(2) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C11 C16 C15 C14 1.7(3) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?
C16 C11 C10 C9 82.45(19) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C15 C14 C13 C12 -1.6(3) . . . . ?
C25 C17 C18 C22 -1.6(2) . . . . ?
C25 C17 C18 C19 -179.86(16) . . . . ?
C25 C24 C23 C22 -1.4(3) . . . . ?
C2 C1 C6 C7 -176.71(15) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C12 C11 C16 C15 -1.2(2) . . . . ?
C12 C11 C10 C9 -95.2(2) . . . . ?
C24 C25 C26 C28 -27.5(3) . . . . ?
C24 C25 C26 C27 97.5(2) . . . . ?
C24 C23 C22 C18 0.4(3) . . . . ?
C18 C17 C25 C24 0.7(2) . . . . ?
C18 C17 C25 C26 179.04(16) . . . . ?
C9 N2 C7 O1 -1.6(2) . . . . ?
C9 N2 C7 C6 176.64(16) . . . . ?
C22 C18 C19 C21 37.4(2) . . . . ?
C22 C18 C19 C20 -88.3(2) . . . . ?
C10 C11 C16 C15 -178.91(15) . . . . ?
C10 C11 C12 C13 177.06(16) . . . . ?
C10 C9 C8 O1 107.57(16) . . . . ?
C19 C18 C22 C23 179.28(17) . . . . ?
C8 O1 C7 N2 -7.0(2) . . . . ?
C8 O1 C7 C6 174.53(15) . . . . ?
C8 C9 C10 C11 70.32(18) . . . . ?
C26 C25 C24 C23 -177.51(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_cla18h_auto
_database_code_depnum_ccdc_archive 'CCDC 2236835'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H36 N2 O)'
_chemical_formula_sum            'C68 H72 N4 O2'
_chemical_formula_weight         977.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9991(2)
_cell_length_b                   10.05330(10)
_cell_length_c                   19.1215(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.015(2)
_cell_angle_gamma                90
_cell_volume                     2851.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26941
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      77.4960
_cell_measurement_theta_min      4.5650
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.007
_diffrn_reflns_theta_min         4.548
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -26.00   0.50    0.57    --  -47.86 -74.00 177.00  186
  2  ω    -69.00  25.00   0.50    0.57    --  -47.86  74.00 -53.00  188
  3  ω     27.00 121.00   0.50    0.57    --   47.86  74.00 -53.00  188
  4  ω    -24.00  69.00   0.50    0.57    --   47.86 -74.00 177.00  186
  5  ω   -163.00 -70.00   0.50    2.30    --  -91.75 -74.00 177.00  186
  6  ω   -113.00 -19.00   0.50    2.30    --  -91.75  74.00 -53.00  188
  7  ω     92.00 178.00   0.50    2.30    --  113.25  74.00 -53.00  172
  8  ω     42.00 135.00   0.50    2.30    --  113.25 -74.00 177.00  186
  9  ω   -119.00 -73.00   0.50    0.57    --  -47.86-125.00 -60.00   92
 10  ω   -119.00 -73.00   0.50    0.57    --  -47.86-125.00  60.00   92
 11  ω   -119.00 -73.00   0.50    0.57    --  -47.86-125.00-120.00   92
 12  ω    -26.00  61.00   0.50    0.57    --   47.86 -19.00-150.00  174
 13  ω    -25.00  61.00   0.50    0.57    --   47.86 -38.00-180.00  172
 14  ω   -163.00 -75.00   0.50    2.30    --  -91.75 -61.00  60.00  176
 15  ω    -68.00 -17.00   0.50    2.30    --  -91.75  30.00 150.00  102
 16  ω   -166.00 -78.00   0.50    2.30    --  -91.75 -15.00  60.00  176
 17  ω   -163.00 -79.00   0.50    2.30    --  -91.75 -45.00  60.00  168
 18  ω     42.00  76.00   0.50    2.30    --  113.25 -45.00 -60.00   68
 19  ω     42.00  76.00   0.50    2.30    --  113.25 -45.00  30.00   68
 20  ω     42.00 106.00   0.50    2.30    --  113.25 -94.00 -60.00  128
 21  ω     97.00 178.00   0.50    2.30    --  113.25  61.00  30.00  162
 22  ω     39.00  66.00   0.50    2.30    --  113.25 -30.00-150.00   54
 23  ω    100.00 178.00   0.50    2.30    --  113.25  15.00-120.00  156
 24  ω     42.00  76.00   0.50    2.30    --  113.25 -45.00  90.00   68
 25  ω     91.00 178.00   0.50    2.30    --  113.25  77.00 -30.00  174
 26  ω     42.00 106.00   0.50    2.30    --  113.25 -94.00-120.00  128
 27  ω     42.00  76.00   0.50    2.30    --  113.25 -45.00-180.00   68
 28  ω     42.00 130.00   0.50    2.30    --  113.25 -61.00-150.00  176
 29  ω     42.00 106.00   0.50    2.30    --  113.25 -94.00 150.00  128
 30  ω    101.00 178.00   0.50    2.30    --  113.25  45.00  60.00  154
 31  ω     42.00 111.00   0.50    2.30    --  113.25-125.00  30.00  138
 32  ω    101.00 178.00   0.50    2.30    --  113.25  45.00  30.00  154
 33  ω     42.00  76.00   0.50    2.30    --  113.25 -45.00   0.00   68
 34  ω     42.00  70.00   0.50    2.30    --  113.25 -94.00-150.00   56
 35  ω     74.00  99.00   0.50    2.30    --  113.25 -94.00-150.00   50
 36  ω    126.00 161.00   0.50    2.30    --  113.25  15.00  30.00   70
 37  ω     39.00  66.00   0.50    2.30    --  113.25 -30.00  90.00   54
 38  ω     94.00 120.00   0.50    2.30    --  113.25 -61.00 120.00   52
 39  ω    146.00 176.00   0.50    2.30    --  113.25  30.00  90.00   60
 40  ω     60.00  88.00   0.50    2.30    --  113.25 -61.00 120.00   56
 41  ω    101.00 140.00   0.50    2.30    --  113.25  45.00  90.00   78
 42  ω     43.00  69.00   0.50    2.30    --  113.25 -45.00 -90.00   52
 43  ω     42.00  67.00   0.50    2.30    --  113.25-125.00 150.00   50
 44  ω     86.00 111.00   0.50    2.30    --  113.25-125.00 150.00   50
 45  ω    153.00 178.00   0.50    2.30    --  113.25  45.00-120.00   50
 46  ω    104.00 178.00   0.50    2.30    --  113.25  45.00 -90.00  148
 47  ω     39.00  65.00   0.50    2.30    --  113.25 -30.00-180.00   52
 48  ω     47.00  74.00   0.50    2.30    --  113.25 -45.00-120.00   54
 49  ω    114.00 142.00   0.50    2.30    --  113.25  45.00-120.00   56
 50  ω     80.00 106.00   0.50    2.30    --  113.25 -94.00-180.00   52
 51  ω     99.00 125.00   0.50    2.30    --  113.25   0.00 120.00   52
 52  ω    146.00 176.00   0.50    2.30    --  113.25   0.00 120.00   60
 53  ω     98.00 133.00   0.50    2.30    --  113.25  61.00-120.00   70
 54  ω    112.00 137.00   0.50    2.30    --  113.25  30.00  90.00   50
 55  ω     42.00  71.00   0.50    2.30    --  113.25 -45.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0942193000
_diffrn_orient_matrix_UB_12      -0.0592641000
_diffrn_orient_matrix_UB_13      0.0162481000
_diffrn_orient_matrix_UB_21      -0.0192890000
_diffrn_orient_matrix_UB_22      -0.1104492000
_diffrn_orient_matrix_UB_23      0.0478466000
_diffrn_orient_matrix_UB_31      -0.0392529000
_diffrn_orient_matrix_UB_32      -0.0881417000
_diffrn_orient_matrix_UB_33      -0.0706930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                11370
_reflns_number_total             12188
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 4903 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12188
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+0.3973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C9(H9), C32(H32), C72(H72), C25(H25), C69(H69), C51(H51), C56(H56)
1.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C8(H8A,H8B)
1.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C14(H14), C49(H49), C48(H48), C47(H47), C16(H16), C18(H18),
 C12(H12), C2(H2), C62(H62), C5(H5), C30(H30), C15(H15), C42(H42), C3(H3),
 C13(H13), C29(H29), C68(H68), C58(H58), C21(H21), C60(H60), C20(H20), C67(H67),
  C61(H61), C22(H22), C4(H4), C40(H40), C59(H59), C41(H41), C19(H19), C28(H28),
 C64(H64), C66(H66), C65(H65)
1.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C26(H26A,H26B,H26C), C71(H71A,H71B,H71C), C34(H34A,H34B,
 H34C), C33(H33A,H33B,H33C), C73(H73A,H73B,H73C), C70(H70A,H70B,H70C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49610(11) 0.77816(19) 0.19869(10) 0.0291(4) Uani 1 1 d . . . . .
O54 O 0.50145(12) 0.2202(2) 0.32350(10) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.60714(15) 0.9312(2) 0.23776(12) 0.0289(4) Uani 1 1 d . . . . .
N44 N 0.24872(14) 0.0962(2) 0.16377(12) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.77332(15) 0.8357(2) 0.31892(13) 0.0311(5) Uani 1 1 d . . . . .
N52 N 0.38992(15) 0.0676(2) 0.29665(12) 0.0314(5) Uani 1 1 d . . . . .
C7 C 0.58151(16) 0.8138(3) 0.24377(13) 0.0251(5) Uani 1 1 d . . . . .
C53 C 0.41956(16) 0.1730(3) 0.27650(13) 0.0266(5) Uani 1 1 d . . . . .
C46 C 0.41096(17) 0.3740(3) 0.20007(14) 0.0287(5) Uani 1 1 d . . . . .
H46 H 0.468974 0.397922 0.235153 0.034 Uiso 1 1 calc R U . . .
C45 C 0.37280(16) 0.2534(2) 0.20953(13) 0.0242(5) Uani 1 1 d . . . . .
C11 C 0.49858(17) 1.0819(2) 0.04107(13) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.57124(17) 1.0304(3) 0.11332(14) 0.0282(5) Uani 1 1 d . . . . .
H10 H 0.594004 0.945271 0.099935 0.034 Uiso 1 1 calc R U . . .
C50 C 0.28656(16) 0.2152(2) 0.15694(13) 0.0249(5) Uani 1 1 d . . . . .
C23 C 0.86806(17) 0.8610(3) 0.35524(15) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.73106(17) 0.7257(3) 0.33116(13) 0.0279(5) Uani 1 1 d . . . . .
C6 C 0.63572(17) 0.7104(3) 0.29443(13) 0.0262(5) Uani 1 1 d . . . . .
C38 C 0.15582(17) 0.0674(3) 0.12089(14) 0.0285(5) Uani 1 1 d . . . . .
C14 C 0.36716(18) 1.1635(3) -0.09613(15) 0.0329(5) Uani 1 1 d . . . . .
H14 H 0.322448 1.190888 -0.142670 0.040 Uiso 1 1 calc R U . . .
C31 C 0.92704(18) 0.8181(3) 0.32159(15) 0.0316(5) Uani 1 1 d . . . . .
C49 C 0.24314(17) 0.3029(3) 0.09676(14) 0.0305(5) Uani 1 1 d . . . . .
H49 H 0.185858 0.279491 0.060282 0.037 Uiso 1 1 calc R U . . .
C9 C 0.53505(17) 0.9965(3) 0.17525(14) 0.0287(5) Uani 1 1 d . . . . .
H9 H 0.515383 1.079463 0.193523 0.034 Uiso 1 1 calc R U . . .
C48 C 0.28194(18) 0.4218(3) 0.08968(15) 0.0325(5) Uani 1 1 d . . . . .
H48 H 0.250454 0.479494 0.048965 0.039 Uiso 1 1 calc R U . . .
C47 C 0.36669(19) 0.4591(3) 0.14124(15) 0.0321(5) Uani 1 1 d . . . . .
H47 H 0.393210 0.541150 0.135928 0.038 Uiso 1 1 calc R U . . .
C16 C 0.42790(18) 1.1636(3) 0.03996(15) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.424314 1.192374 0.086080 0.038 Uiso 1 1 calc R U . . .
C57 C 0.38504(18) -0.1897(3) 0.36653(14) 0.0331(6) Uani 1 1 d . . . . .
C18 C 0.64460(19) 1.2519(3) 0.16584(17) 0.0364(6) Uani 1 1 d . . . . .
H18 H 0.586414 1.291065 0.150435 0.044 Uiso 1 1 calc R U . . .
C12 C 0.50258(19) 1.0427(3) -0.02731(15) 0.0321(5) Uani 1 1 d . . . . .
H12 H 0.550597 0.987291 -0.027497 0.039 Uiso 1 1 calc R U . . .
C39 C 0.08949(18) 0.1190(3) 0.14465(15) 0.0330(5) Uani 1 1 d . . . . .
C2 C 0.77903(19) 0.6224(3) 0.37926(16) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.842379 0.630618 0.405043 0.043 Uiso 1 1 calc R U . . .
C62 C 0.35211(19) -0.2577(3) 0.29862(15) 0.0349(6) Uani 1 1 d . . . . .
H62 H 0.385513 -0.257433 0.266709 0.042 Uiso 1 1 calc R U . . .
C43 C 0.13426(18) -0.0128(3) 0.05642(15) 0.0325(5) Uani 1 1 d . . . . .
C5 C 0.59441(18) 0.5949(3) 0.30694(14) 0.0309(5) Uani 1 1 d . . . . .
H5 H 0.530922 0.585676 0.282610 0.037 Uiso 1 1 calc R U . . .
C30 C 1.01826(19) 0.8500(3) 0.35692(17) 0.0372(6) Uani 1 1 d . . . . .
H30 H 1.059595 0.821144 0.335103 0.045 Uiso 1 1 calc R U . . .
C17 C 0.65307(17) 1.1211(3) 0.14775(14) 0.0297(5) Uani 1 1 d . . . . .
C15 C 0.36224(18) 1.2036(3) -0.02852(16) 0.0348(6) Uani 1 1 d . . . . .
H15 H 0.313908 1.258730 -0.028729 0.042 Uiso 1 1 calc R U . . .
C63 C 0.54114(19) -0.1349(3) 0.46630(14) 0.0345(6) Uani 1 1 d . . . . .
C42 C 0.0436(2) -0.0419(3) 0.01650(17) 0.0408(7) Uani 1 1 d . . . . .
H42 H 0.027155 -0.097180 -0.026901 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7360(2) 0.5094(3) 0.38977(16) 0.0397(6) Uani 1 1 d . . . . .
H3 H 0.770295 0.440933 0.422152 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8954(2) 0.7374(3) 0.24891(16) 0.0390(6) Uani 1 1 d . . . . .
H32 H 0.827998 0.736242 0.228493 0.047 Uiso 1 1 calc R U . . .
C13 C 0.43744(19) 1.0833(3) -0.09544(14) 0.0328(5) Uani 1 1 d . . . . .
H13 H 0.441344 1.055817 -0.141649 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5351(2) 0.1225(3) 0.38341(16) 0.0387(6) Uani 1 1 d . . . . .
H55A H 0.558597 0.166071 0.433479 0.046 Uiso 1 1 calc R U . . .
H55B H 0.583580 0.068090 0.377474 0.046 Uiso 1 1 calc R U . . .
C72 C 0.20715(19) -0.0690(3) 0.03219(16) 0.0352(6) Uani 1 1 d . . . . .
H72 H 0.263269 -0.016164 0.058111 0.042 Uiso 1 1 calc R U . . .
C29 C 1.0494(2) 0.9225(4) 0.42281(18) 0.0444(7) Uani 1 1 d . . . . .
H29 H 1.111530 0.944629 0.445675 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8323(2) 0.9811(4) 0.45774(19) 0.0476(8) Uani 1 1 d . . . . .
H25 H 0.778879 0.920502 0.439764 0.057 Uiso 1 1 calc R U . . .
C68 C 0.5398(2) -0.0672(3) 0.52928(16) 0.0396(6) Uani 1 1 d . . . . .
H68 H 0.492781 -0.005644 0.524149 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3351(2) -0.1912(3) 0.41233(16) 0.0393(6) Uani 1 1 d . . . . .
H58 H 0.357151 -0.145868 0.459346 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8146(2) 1.1419(3) 0.2099(2) 0.0442(7) Uani 1 1 d . . . . .
H21 H 0.872956 1.103422 0.224716 0.053 Uiso 1 1 calc R U . . .
C69 C 0.11546(19) 0.1997(3) 0.21735(16) 0.0373(6) Uani 1 1 d . . . . .
H69 H 0.178049 0.233901 0.229674 0.045 Uiso 1 1 calc R U . . .
C8 C 0.45792(18) 0.8934(3) 0.15133(15) 0.0337(6) Uani 1 1 d . . . . .
H8A H 0.404854 0.927770 0.160364 0.040 Uiso 1 1 calc R U . . .
H8B H 0.439519 0.870592 0.097256 0.040 Uiso 1 1 calc R U . . .
C60 C 0.2216(2) -0.3271(4) 0.32257(19) 0.0444(7) Uani 1 1 d . . . . .
H60 H 0.166341 -0.374770 0.307741 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8055(2) 1.2715(3) 0.22928(19) 0.0426(7) Uani 1 1 d . . . . .
H20 H 0.857178 1.322018 0.258004 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6071(2) -0.0895(3) 0.60003(15) 0.0429(7) Uani 1 1 d . . . . .
H67 H 0.606046 -0.042555 0.642808 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2711(2) -0.3261(3) 0.27658(17) 0.0414(7) Uani 1 1 d . . . . .
H61 H 0.249406 -0.372334 0.229859 0.050 Uiso 1 1 calc R U . . .
C22 C 0.73932(19) 1.0671(3) 0.16909(17) 0.0377(6) Uani 1 1 d . . . . .
H22 H 0.746554 0.978176 0.155495 0.045 Uiso 1 1 calc R U . . .
C51 C 0.45203(19) 0.0368(3) 0.37418(15) 0.0352(6) Uani 1 1 d . . . . .
H51 H 0.424758 0.067997 0.410542 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6429(2) 0.4943(3) 0.35345(16) 0.0373(6) Uani 1 1 d . . . . .
H4 H 0.613622 0.416330 0.360647 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8986(2) 0.9330(3) 0.42312(16) 0.0384(6) Uani 1 1 d . . . . .
C40 C -0.0006(2) 0.0889(3) 0.10229(18) 0.0417(7) Uani 1 1 d . . . . .
H40 H -0.046787 0.123761 0.116904 0.050 Uiso 1 1 calc R U . . .
C59 C 0.2530(2) -0.2585(4) 0.39002(18) 0.0440(7) Uani 1 1 d . . . . .
H59 H 0.218690 -0.257113 0.421228 0.053 Uiso 1 1 calc R U . . .
C41 C -0.0230(2) 0.0084(4) 0.03909(19) 0.0457(7) Uani 1 1 d . . . . .
H41 H -0.084428 -0.012534 0.011034 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7205(2) 1.3275(3) 0.20652(18) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.713737 1.417506 0.218583 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9897(2) 0.9633(4) 0.45566(18) 0.0469(7) Uani 1 1 d . . . . .
H28 H 1.011597 1.012751 0.501288 0.056 Uiso 1 1 calc R U . . .
C64 C 0.6101(2) -0.2259(3) 0.47598(17) 0.0399(6) Uani 1 1 d . . . . .
H64 H 0.611707 -0.274054 0.433756 0.048 Uiso 1 1 calc R U . . .
C66 C 0.6749(2) -0.1790(4) 0.60798(17) 0.0459(7) Uani 1 1 d . . . . .
H66 H 0.720727 -0.193532 0.656199 0.055 Uiso 1 1 calc R U . . .
C65 C 0.6765(2) -0.2471(4) 0.54673(19) 0.0462(7) Uani 1 1 d . . . . .
H65 H 0.723336 -0.309359 0.552555 0.055 Uiso 1 1 calc R U . . .
C74 C 0.2273(2) -0.2132(4) 0.0585(2) 0.0540(9) Uani 1 1 d . . . . .
H74A H 0.243304 -0.217646 0.113195 0.081 Uiso 1 1 calc R U . . .
H74B H 0.277602 -0.246329 0.046047 0.081 Uiso 1 1 calc R U . . .
H74C H 0.173757 -0.267987 0.033127 0.081 Uiso 1 1 calc R U . . .
C56 C 0.47258(18) -0.1116(3) 0.38620(14) 0.0332(6) Uani 1 1 d . . . . .
H56 H 0.501362 -0.139700 0.350311 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7994(3) 1.1207(5) 0.4297(2) 0.0588(9) Uani 1 1 d . . . . .
H26A H 0.850312 1.182761 0.447056 0.088 Uiso 1 1 calc R U . . .
H26B H 0.753860 1.148285 0.449641 0.088 Uiso 1 1 calc R U . . .
H26C H 0.772817 1.120839 0.374469 0.088 Uiso 1 1 calc R U . . .
C71 C 0.1170(3) 0.1092(5) 0.28155(19) 0.0577(9) Uani 1 1 d . . . . .
H71A H 0.057312 0.069126 0.269277 0.087 Uiso 1 1 calc R U . . .
H71B H 0.132683 0.161395 0.328031 0.087 Uiso 1 1 calc R U . . .
H71C H 0.161843 0.038919 0.288736 0.087 Uiso 1 1 calc R U . . .
C34 C 0.9248(3) 0.7978(4) 0.18883(19) 0.0484(7) Uani 1 1 d . . . . .
H34A H 0.904323 0.890385 0.179867 0.073 Uiso 1 1 calc R U . . .
H34B H 0.898386 0.747030 0.141912 0.073 Uiso 1 1 calc R U . . .
H34C H 0.990722 0.795055 0.206041 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9277(4) 0.5942(4) 0.2644(2) 0.0608(10) Uani 1 1 d . . . . .
H33A H 0.993685 0.591978 0.282891 0.091 Uiso 1 1 calc R U . . .
H33B H 0.902699 0.542367 0.217709 0.091 Uiso 1 1 calc R U . . .
H33C H 0.907503 0.555973 0.302519 0.091 Uiso 1 1 calc R U . . .
C73 C 0.1846(3) -0.0587(5) -0.05242(19) 0.0573(9) Uani 1 1 d . . . . .
H73A H 0.130946 -0.112174 -0.079385 0.086 Uiso 1 1 calc R U . . .
H73B H 0.235529 -0.091718 -0.064120 0.086 Uiso 1 1 calc R U . . .
H73C H 0.172881 0.034448 -0.068188 0.086 Uiso 1 1 calc R U . . .
C70 C 0.0547(3) 0.3184(4) 0.2116(2) 0.0580(9) Uani 1 1 d . . . . .
H70A H 0.056787 0.378518 0.171974 0.087 Uiso 1 1 calc R U . . .
H70B H 0.075304 0.365737 0.259958 0.087 Uiso 1 1 calc R U . . .
H70C H -0.007385 0.287732 0.199263 0.087 Uiso 1 1 calc R U . . .
C27 C 0.8720(3) 0.9754(5) 0.5445(2) 0.0657(11) Uani 1 1 d . . . . .
H27A H 0.902189 0.889725 0.560982 0.099 Uiso 1 1 calc R U . . .
H27B H 0.823381 0.985212 0.563597 0.099 Uiso 1 1 calc R U . . .
H27C H 0.915671 1.047651 0.564227 0.099 Uiso 1 1 calc R U . . .
H44 H 0.275(3) 0.053(4) 0.208(2) 0.039(9) Uiso 1 1 d . . . . .
H1 H 0.739(3) 0.902(5) 0.292(2) 0.052(11) Uiso 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
O1 C7 1.362(3) . ?
O1 C8 1.456(3) . ?
O54 C53 1.366(3) . ?
O54 C55 1.451(3) . ?
N2 C7 1.269(3) . ?
N2 C9 1.468(3) . ?
N44 C50 1.369(3) . ?
N44 C38 1.432(3) . ?
N44 H44 0.90(4) . ?
N1 C23 1.434(3) . ?
N1 C1 1.361(3) . ?
N1 H1 0.90(5) . ?
N52 C53 1.279(3) . ?
N52 C51 1.475(3) . ?
C7 C6 1.463(4) . ?
C53 C45 1.461(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.400(3) . ?
C46 C47 1.379(4) . ?
C45 C50 1.422(3) . ?
C11 C10 1.525(3) . ?
C11 C16 1.392(4) . ?
C11 C12 1.390(4) . ?
C10 H10 1.0000 . ?
C10 C9 1.539(4) . ?
C10 C17 1.528(4) . ?
C50 C49 1.409(3) . ?
C23 C31 1.395(4) . ?
C23 C24 1.405(4) . ?
C1 C6 1.429(3) . ?
C1 C2 1.409(4) . ?
C6 C5 1.400(4) . ?
C38 C39 1.401(4) . ?
C38 C43 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C13 1.379(4) . ?
C31 C30 1.397(4) . ?
C31 C32 1.523(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.377(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.544(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.396(4) . ?
C47 H47 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.396(4) . ?
C57 C62 1.385(4) . ?
C57 C58 1.389(4) . ?
C57 C56 1.525(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(4) . ?
C18 C19 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C39 C69 1.526(4) . ?
C39 C40 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.386(4) . ?
C43 C42 1.394(4) . ?
C43 C72 1.516(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(4) . ?
C17 C22 1.394(4) . ?
C15 H15 0.9500 . ?
C63 C68 1.390(4) . ?
C63 C64 1.391(5) . ?
C63 C56 1.531(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C32 H32 1.0000 . ?
C32 C34 1.522(5) . ?
C32 C33 1.520(5) . ?
C13 H13 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C51 1.537(4) . ?
C72 H72 1.0000 . ?
C72 C74 1.529(5) . ?
C72 C73 1.524(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(5) . ?
C25 H25 1.0000 . ?
C25 C24 1.524(5) . ?
C25 C26 1.524(6) . ?
C25 C27 1.539(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.396(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(5) . ?
C21 C22 1.386(4) . ?
C69 H69 1.0000 . ?
C69 C71 1.521(5) . ?
C69 C70 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.387(5) . ?
C60 C59 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(5) . ?
C67 H67 0.9500 . ?
C67 C66 1.373(5) . ?
C61 H61 0.9500 . ?
C22 H22 0.9500 . ?
C51 H51 1.0000 . ?
C51 C56 1.526(4) . ?
C4 H4 0.9500 . ?
C24 C28 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C59 H59 0.9500 . ?
C41 H41 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.366(5) . ?
C65 H65 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C56 H56 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C7 O1 C8 105.78(19) . . ?
C53 O54 C55 105.4(2) . . ?
C7 N2 C9 107.9(2) . . ?
C50 N44 C38 121.6(2) . . ?
C50 N44 H44 116(2) . . ?
C38 N44 H44 117(2) . . ?
C23 N1 H1 117(3) . . ?
C1 N1 C23 124.3(2) . . ?
C1 N1 H1 118(3) . . ?
C53 N52 C51 106.9(2) . . ?
O1 C7 C6 115.9(2) . . ?
N2 C7 O1 118.0(2) . . ?
N2 C7 C6 126.1(2) . . ?
O54 C53 C45 115.8(2) . . ?
N52 C53 O54 117.5(2) . . ?
N52 C53 C45 126.6(2) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C45 121.8(2) . . ?
C46 C45 C53 119.2(2) . . ?
C46 C45 C50 119.8(2) . . ?
C50 C45 C53 120.9(2) . . ?
C16 C11 C10 123.6(2) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C16 118.5(2) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C9 113.2(2) . . ?
C11 C10 C17 115.3(2) . . ?
C9 C10 H10 106.6 . . ?
C17 C10 H10 106.6 . . ?
C17 C10 C9 108.0(2) . . ?
N44 C50 C45 121.0(2) . . ?
N44 C50 C49 121.6(2) . . ?
C49 C50 C45 117.3(2) . . ?
C31 C23 N1 119.8(2) . . ?
C31 C23 C24 121.7(2) . . ?
C24 C23 N1 118.5(3) . . ?
N1 C1 C6 120.7(2) . . ?
N1 C1 C2 121.8(2) . . ?
C2 C1 C6 117.5(2) . . ?
C1 C6 C7 120.5(2) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 C1 119.4(2) . . ?
C39 C38 N44 119.3(2) . . ?
C39 C38 C43 122.1(2) . . ?
C43 C38 N44 118.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(2) . . ?
C23 C31 C30 118.1(3) . . ?
C23 C31 C32 122.3(2) . . ?
C30 C31 C32 119.6(3) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(2) . . ?
C48 C49 H49 119.3 . . ?
N2 C9 C10 108.5(2) . . ?
N2 C9 H9 110.0 . . ?
N2 C9 C8 103.8(2) . . ?
C10 C9 H9 110.0 . . ?
C10 C9 C8 114.2(2) . . ?
C8 C9 H9 110.0 . . ?
C49 C48 H48 119.4 . . ?
C49 C48 C47 121.2(2) . . ?
C47 C48 H48 119.4 . . ?
C46 C47 C48 118.4(2) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C62 C57 C58 118.6(3) . . ?
C62 C57 C56 118.5(2) . . ?
C58 C57 C56 122.8(3) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C38 C39 C69 120.8(2) . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 C69 120.9(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C57 C62 H62 119.6 . . ?
C57 C62 C61 120.9(3) . . ?
C61 C62 H62 119.6 . . ?
C38 C43 C72 121.2(2) . . ?
C42 C43 C38 117.7(3) . . ?
C42 C43 C72 121.1(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C18 C17 C10 121.9(2) . . ?
C18 C17 C22 118.5(3) . . ?
C22 C17 C10 119.2(2) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C68 C63 C64 118.4(3) . . ?
C68 C63 C56 123.6(3) . . ?
C64 C63 C56 118.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C31 C32 H32 107.7 . . ?
C34 C32 C31 112.7(3) . . ?
C34 C32 H32 107.7 . . ?
C33 C32 C31 110.8(3) . . ?
C33 C32 H32 107.7 . . ?
C33 C32 C34 110.3(3) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O54 C55 H55A 111.0 . . ?
O54 C55 H55B 111.0 . . ?
O54 C55 C51 103.9(2) . . ?
H55A C55 H55B 109.0 . . ?
C51 C55 H55A 111.0 . . ?
C51 C55 H55B 111.0 . . ?
C43 C72 H72 107.5 . . ?
C43 C72 C74 110.1(3) . . ?
C43 C72 C73 113.3(3) . . ?
C74 C72 H72 107.5 . . ?
C73 C72 H72 107.5 . . ?
C73 C72 C74 110.5(3) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C24 C25 H25 107.6 . . ?
C24 C25 C26 110.2(3) . . ?
C24 C25 C27 112.6(3) . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 111.2(3) . . ?
C27 C25 H25 107.6 . . ?
C63 C68 H68 119.9 . . ?
C63 C68 C67 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.7(3) . . ?
C59 C58 H58 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C39 C69 H69 107.7 . . ?
C71 C69 C39 109.5(3) . . ?
C71 C69 H69 107.7 . . ?
C70 C69 C39 113.8(3) . . ?
C70 C69 H69 107.7 . . ?
C70 C69 C71 110.1(3) . . ?
O1 C8 C9 104.32(19) . . ?
O1 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.6(3) . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
N52 C51 C55 103.0(2) . . ?
N52 C51 H51 109.1 . . ?
N52 C51 C56 112.5(2) . . ?
C55 C51 H51 109.1 . . ?
C56 C51 C55 113.7(2) . . ?
C56 C51 H51 109.1 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C23 C24 C25 120.5(3) . . ?
C28 C24 C23 118.0(3) . . ?
C28 C24 C25 121.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C29 C28 H28 119.4 . . ?
C24 C28 C29 121.2(3) . . ?
C24 C28 H28 119.4 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.7 . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.1(3) . . ?
C65 C66 H66 119.9 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.8 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C56 C63 114.5(2) . . ?
C57 C56 C51 109.9(2) . . ?
C57 C56 H56 107.6 . . ?
C63 C56 H56 107.6 . . ?
C51 C56 C63 109.5(2) . . ?
C51 C56 H56 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 C7 C6 C1 165.6(2) . . . . ?
O1 C7 C6 C5 -14.0(3) . . . . ?
O54 C53 C45 C46 -3.6(3) . . . . ?
O54 C53 C45 C50 -179.2(2) . . . . ?
O54 C55 C51 N52 17.8(3) . . . . ?
O54 C55 C51 C56 139.8(2) . . . . ?
N2 C7 C6 C1 -13.5(4) . . . . ?
N2 C7 C6 C5 166.8(2) . . . . ?
N2 C9 C8 O1 -3.8(3) . . . . ?
N44 C50 C49 C48 -179.3(2) . . . . ?
N44 C38 C39 C69 -2.9(4) . . . . ?
N44 C38 C39 C40 -179.6(2) . . . . ?
N44 C38 C43 C42 178.6(3) . . . . ?
N44 C38 C43 C72 0.3(4) . . . . ?
N1 C23 C31 C30 177.1(2) . . . . ?
N1 C23 C31 C32 -3.5(4) . . . . ?
N1 C23 C24 C25 0.9(4) . . . . ?
N1 C23 C24 C28 -176.5(3) . . . . ?
N1 C1 C6 C7 -1.0(4) . . . . ?
N1 C1 C6 C5 178.7(2) . . . . ?
N1 C1 C2 C3 -178.1(3) . . . . ?
N52 C53 C45 C46 173.2(3) . . . . ?
N52 C53 C45 C50 -2.4(4) . . . . ?
N52 C51 C56 C57 -56.4(3) . . . . ?
N52 C51 C56 C63 177.0(2) . . . . ?
C7 O1 C8 C9 1.3(3) . . . . ?
C7 N2 C9 C10 -116.7(2) . . . . ?
C7 N2 C9 C8 5.1(3) . . . . ?
C7 C6 C5 C4 179.2(2) . . . . ?
C53 O54 C55 C51 -14.0(3) . . . . ?
C53 N52 C51 C55 -15.6(3) . . . . ?
C53 N52 C51 C56 -138.4(2) . . . . ?
C53 C45 C50 N44 -6.1(4) . . . . ?
C53 C45 C50 C49 175.5(2) . . . . ?
C46 C45 C50 N44 178.3(2) . . . . ?
C46 C45 C50 C49 0.0(3) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C45 C50 C49 C48 -1.0(4) . . . . ?
C11 C10 C9 N2 172.3(2) . . . . ?
C11 C10 C9 C8 57.1(3) . . . . ?
C11 C10 C17 C18 55.5(3) . . . . ?
C11 C10 C17 C22 -131.6(3) . . . . ?
C11 C16 C15 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C10 C11 C16 C15 -178.0(3) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C10 C9 C8 O1 114.2(2) . . . . ?
C10 C17 C22 C21 -170.9(3) . . . . ?
C50 N44 C38 C39 -79.7(3) . . . . ?
C50 N44 C38 C43 100.7(3) . . . . ?
C50 C49 C48 C47 1.1(4) . . . . ?
C23 N1 C1 C6 177.9(2) . . . . ?
C23 N1 C1 C2 -3.0(4) . . . . ?
C23 C31 C30 C29 -0.4(4) . . . . ?
C23 C31 C32 C34 127.3(3) . . . . ?
C23 C31 C32 C33 -108.7(3) . . . . ?
C23 C24 C28 C29 -0.7(5) . . . . ?
C1 N1 C23 C31 91.1(3) . . . . ?
C1 N1 C23 C24 -91.1(3) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C38 N44 C50 C45 167.6(2) . . . . ?
C38 N44 C50 C49 -14.1(4) . . . . ?
C38 C39 C69 C71 -96.0(3) . . . . ?
C38 C39 C69 C70 140.2(3) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C38 C43 C42 C41 1.0(5) . . . . ?
C38 C43 C72 C74 99.0(3) . . . . ?
C38 C43 C72 C73 -136.6(3) . . . . ?
C31 C23 C24 C25 178.7(3) . . . . ?
C31 C23 C24 C28 1.3(5) . . . . ?
C31 C30 C29 C28 1.0(5) . . . . ?
C49 C48 C47 C46 -0.3(4) . . . . ?
C9 N2 C7 O1 -4.9(3) . . . . ?
C9 N2 C7 C6 174.3(2) . . . . ?
C9 C10 C17 C18 -72.2(3) . . . . ?
C9 C10 C17 C22 100.7(3) . . . . ?
C47 C46 C45 C53 -174.8(2) . . . . ?
C47 C46 C45 C50 0.9(4) . . . . ?
C16 C11 C10 C9 36.8(3) . . . . ?
C16 C11 C10 C17 -88.3(3) . . . . ?
C16 C11 C12 C13 -0.3(4) . . . . ?
C57 C62 C61 C60 0.1(5) . . . . ?
C57 C58 C59 C60 1.5(5) . . . . ?
C18 C17 C22 C21 2.3(4) . . . . ?
C12 C11 C10 C9 -142.0(2) . . . . ?
C12 C11 C10 C17 92.9(3) . . . . ?
C12 C11 C16 C15 0.7(4) . . . . ?
C39 C38 C43 C42 -1.0(4) . . . . ?
C39 C38 C43 C72 -179.3(3) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C2 C1 C6 C7 179.9(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C62 C57 C58 C59 -0.7(4) . . . . ?
C62 C57 C56 C63 -132.7(3) . . . . ?
C62 C57 C56 C51 103.6(3) . . . . ?
C43 C38 C39 C69 176.7(3) . . . . ?
C43 C38 C39 C40 0.0(4) . . . . ?
C43 C42 C41 C40 -0.1(5) . . . . ?
C30 C31 C32 C34 -53.3(4) . . . . ?
C30 C31 C32 C33 70.7(4) . . . . ?
C30 C29 C28 C24 -0.4(6) . . . . ?
C17 C10 C9 N2 -58.8(3) . . . . ?
C17 C10 C9 C8 -174.0(2) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C15 C14 C13 C12 0.3(4) . . . . ?
C63 C68 C67 C66 -0.4(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C42 C43 C72 C74 -79.3(4) . . . . ?
C42 C43 C72 C73 45.1(4) . . . . ?
C32 C31 C30 C29 -179.9(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C55 O54 C53 N52 4.7(3) . . . . ?
C55 O54 C53 C45 -178.2(2) . . . . ?
C55 C51 C56 C57 -173.1(2) . . . . ?
C55 C51 C56 C63 60.3(3) . . . . ?
C72 C43 C42 C41 179.3(3) . . . . ?
C25 C24 C28 C29 -178.1(3) . . . . ?
C68 C63 C64 C65 -0.9(5) . . . . ?
C68 C63 C56 C57 -84.3(4) . . . . ?
C68 C63 C56 C51 39.7(4) . . . . ?
C68 C67 C66 C65 -0.3(5) . . . . ?
C58 C57 C62 C61 -0.1(4) . . . . ?
C58 C57 C56 C63 50.0(4) . . . . ?
C58 C57 C56 C51 -73.7(3) . . . . ?
C21 C20 C19 C18 1.5(5) . . . . ?
C69 C39 C40 C41 -175.8(3) . . . . ?
C8 O1 C7 N2 2.2(3) . . . . ?
C8 O1 C7 C6 -177.0(2) . . . . ?
C20 C21 C22 C17 -0.9(5) . . . . ?
C67 C66 C65 C64 0.4(5) . . . . ?
C61 C60 C59 C58 -1.5(5) . . . . ?
C22 C21 C20 C19 -1.1(5) . . . . ?
C51 N52 C53 O54 7.6(3) . . . . ?
C51 N52 C53 C45 -169.2(2) . . . . ?
C24 C23 C31 C30 -0.7(4) . . . . ?
C24 C23 C31 C32 178.7(3) . . . . ?
C40 C39 C69 C71 80.6(4) . . . . ?
C40 C39 C69 C70 -43.2(4) . . . . ?
C59 C60 C61 C62 0.7(5) . . . . ?
C19 C18 C17 C10 171.2(3) . . . . ?
C19 C18 C17 C22 -1.8(4) . . . . ?
C64 C63 C68 C67 1.0(5) . . . . ?
C64 C63 C56 C57 97.7(3) . . . . ?
C64 C63 C56 C51 -138.3(3) . . . . ?
C56 C57 C62 C61 -177.5(3) . . . . ?
C56 C57 C58 C59 176.6(3) . . . . ?
C56 C63 C68 C67 -177.0(3) . . . . ?
C56 C63 C64 C65 177.2(3) . . . . ?
C26 C25 C24 C23 -91.5(4) . . . . ?
C26 C25 C24 C28 85.9(4) . . . . ?
C27 C25 C24 C23 143.8(3) . . . . ?
C27 C25 C24 C28 -38.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.882
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_dd_cla15alcl2_auto
_database_code_depnum_ccdc_archive 'CCDC 2236836'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H43 Al Cl2 N2 O'
_chemical_formula_sum            'C46 H43 Al Cl2 N2 O'
_chemical_formula_weight         737.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H75N2OAlCl2
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'

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

_cell_length_a                   15.2370(2)
_cell_length_b                   17.2186(2)
_cell_length_c                   15.4659(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.529(2)
_cell_angle_gamma                90
_cell_volume                     3909.51(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56318
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      31.0320
_cell_measurement_theta_min      3.5420
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  41.00   0.50    4.35    --    5.25  71.00 133.00   54
  2  ω    -61.00 -27.00   0.50    4.35    --    5.25 -71.00   2.00   68
  3  ω    -22.00  18.00   0.50    4.35    --   -5.09 -99.00 -90.00   80
  4  ω    -71.00   8.00   0.50    4.35    --   -5.09 -38.00 -60.00  158
  5  ω    -23.00   2.00   0.50    4.35    --   -5.09 -99.00-180.00   50
  6  ω    -42.00 -16.00   0.50    4.35    --   -5.09 -38.00  60.00   52
  7  ω    -77.00 -26.00   0.50    4.35    --   -5.09 -57.00  30.00  102
  8  ω    -17.00   9.00   0.50    4.35    --   -5.09 -57.00  30.00   52
  9  ω    -77.00   8.00   0.50    4.35    --   -5.09 -38.00-150.00  170
 10  ω    -12.00  23.00   0.50    4.35    --    5.25 -99.00   0.00   70
 11  ω     41.00  66.00   0.50    4.35    --    5.25  77.00  30.00   50
 12  ω    -15.00  16.00   0.50    4.35    --    5.25  77.00  30.00   62
 13  ω    -14.00  38.00   0.50    4.35    --    5.25 -99.00 150.00  104
 14  ω     16.00  81.00   0.50    4.35    --    5.25  19.00 120.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0397346000
_diffrn_orient_matrix_UB_12      -0.0122508000
_diffrn_orient_matrix_UB_13      -0.0117625000
_diffrn_orient_matrix_UB_21      -0.0251650000
_diffrn_orient_matrix_UB_22      -0.0303972000
_diffrn_orient_matrix_UB_23      -0.0263388000
_diffrn_orient_matrix_UB_31      -0.0111031000
_diffrn_orient_matrix_UB_32      0.0249521000
_diffrn_orient_matrix_UB_33      -0.0378544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                18179
_reflns_number_total             20379
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 7676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         20379
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C7 \\sim O1-C7
 with sigma of 0.02
 O1-C8 \\sim O1A-C8A
 with sigma of 0.02
 C9-C8 \\sim C9-C8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim O1 \\sim C8 \\sim C9: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C7 \\sim O1A \\sim C8A \\sim C9: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 C7, O1A, C8A, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, O1, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H9B)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(H9A)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C68(H68), C42(H42), C57(H57), C83(H83), C9(H9B), C9(H9A)
6.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C8A(H8AA,H8AB), C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C40(H40), C32(H32), C85(H85), C79(H79), C89(H89), C24(H24),
 C25(H25), C18(H18), C50(H50), C76(H76), C80(H80), C66(H66), C51(H51), C64(H64),
  C95(H95), C38(H38), C23(H23), C39(H39), C4(H4), C92(H92), C70(H70), C71(H71),
 C30(H30), C87(H87), C29(H29), C27(H27), C2(H2), C33(H33), C44(H44), C36(H36),
 C48(H48), C88(H88), C45(H45), C91(H91), C46(H46), C3(H3), C94(H94), C31(H31),
 C77(H77), C52(H52), C53(H53), C74(H74), C78(H78), C73(H73), C37(H37), C26(H26),
  C86(H86), C72(H72), C47(H47), C93(H93)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C60(H60A,H60B,H60C), C81(H81A,H81B,
 H81C), C12(H12A,H12B,H12C), C61(H61A,H61B,H61C), C11(H11A,H11B,H11C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.49834(4) 0.58625(4) 0.82979(4) 0.01504(13) Uani 1 1 d . . . . .
Cl2 Cl 0.64279(4) 0.56906(4) 0.86215(4) 0.02886(13) Uani 1 1 d . . . . .
Cl1 Cl 0.46688(4) 0.64625(3) 0.93709(3) 0.02685(13) Uani 1 1 d . . . . .
Cl04 Cl 0.03747(4) 0.85517(3) 0.05928(4) 0.02601(13) Uani 1 1 d . . . . .
Cl05 Cl -0.13330(4) 0.93154(4) 0.14749(4) 0.02713(13) Uani 1 1 d . . . . .
Al2 Al 0.00966(4) 0.91219(4) 0.17013(4) 0.01590(13) Uani 1 1 d . . . . .
O2 O 0.15427(11) 1.09413(10) 0.28864(11) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.06127(12) 0.86283(11) 0.27706(12) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.07146(12) 1.00771(11) 0.19364(12) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.43590(14) 0.71908(13) 0.72152(14) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.44269(12) 0.63505(11) 0.72426(11) 0.0141(3) Uani 1 1 d . . . . .
C65 C 0.07580(16) 0.61561(14) 0.28005(16) 0.0217(5) Uani 1 1 d . . . . .
C15 C 0.35616(14) 0.75511(13) 0.73363(14) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.59881(14) 0.72564(14) 0.60220(15) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.36591(16) 0.47626(16) 0.55650(16) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.353436 0.422154 0.555428 0.031 Uiso 1 1 calc R U . . .
C43 C 0.22563(14) 0.65695(14) 0.67993(16) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.35056(15) 0.83599(14) 0.72943(15) 0.0197(5) Uani 1 1 d . . . . .
H16 H 0.296350 0.860424 0.734752 0.024 Uiso 1 1 calc R U . . .
C40 C 0.13495(16) 0.78724(15) 0.74053(16) 0.0240(5) Uani 1 1 d . . . . .
H40 H 0.112802 0.769416 0.680497 0.029 Uiso 1 1 calc R U . . .
C21 C 0.59714(14) 0.73080(13) 0.70046(14) 0.0159(4) Uani 1 1 d . . . . .
H21 H 0.601289 0.676512 0.724194 0.019 Uiso 1 1 calc R U . . .
C20 C 0.41147(18) 0.96972(14) 0.71351(19) 0.0287(6) Uani 1 1 d . . . . .
H20A H 0.413012 0.989840 0.773174 0.043 Uiso 1 1 calc R U . . .
H20B H 0.353393 0.983689 0.671092 0.043 Uiso 1 1 calc R U . . .
H20C H 0.461740 0.992286 0.693505 0.043 Uiso 1 1 calc R U . . .
C1 C 0.41376(14) 0.59585(13) 0.64325(14) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.45048(13) 0.48584(11) 0.80330(12) 0.0197(4) Uani 1 1 d . . . . .
C32 C 0.76162(17) 0.82145(17) 0.90607(17) 0.0282(5) Uani 1 1 d . . . . .
H32 H 0.768050 0.824489 0.968795 0.034 Uiso 1 1 calc R U . . .
C68 C 0.21977(15) 0.78886(14) 0.24270(15) 0.0186(4) Uani 1 1 d . . . . .
H68 H 0.188755 0.824223 0.192519 0.022 Uiso 1 1 calc R U . . .
C63 C -0.00755(14) 0.73449(14) 0.29122(14) 0.0172(4) Uani 1 1 d . . . . .
C55 C 0.10861(14) 1.02759(13) 0.27743(16) 0.0191(4) Uani 1 1 d . . . . .
O1 O 0.3804(17) 0.3938(7) 0.7068(12) 0.046(4) Uani 0.52(5) 1 d D U P A 1
C54 C 0.10712(14) 0.98524(14) 0.35766(15) 0.0191(4) Uani 1 1 d . . . . .
C41 C 0.21771(15) 0.76000(14) 0.79332(15) 0.0193(5) Uani 1 1 d . . . . .
C85 C -0.19017(16) 0.72567(16) 0.15194(16) 0.0253(5) Uani 1 1 d . . . . .
H85 H -0.147964 0.751569 0.126516 0.030 Uiso 1 1 calc R U . . .
C49 C 0.08695(14) 0.90441(13) 0.35665(14) 0.0161(4) Uani 1 1 d . . . . .
C79 C 0.34211(17) 0.87136(19) 0.47355(18) 0.0336(6) Uani 1 1 d . . . . .
H79 H 0.351335 0.858957 0.535192 0.040 Uiso 1 1 calc R U . . .
C89 C -0.24100(16) 0.68934(15) 0.27964(17) 0.0237(5) Uani 1 1 d . . . . .
H89 H -0.233807 0.689626 0.342580 0.028 Uiso 1 1 calc R U . . .
C28 C 0.67851(14) 0.77544(13) 0.75822(15) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.55994(17) 0.77454(17) 0.45006(16) 0.0280(5) Uani 1 1 d . . . . .
H24 H 0.530179 0.812120 0.407226 0.034 Uiso 1 1 calc R U . . .
C25 C 0.60641(18) 0.7141(2) 0.42405(18) 0.0345(7) Uani 1 1 d . . . . .
H25 H 0.609509 0.710467 0.363643 0.041 Uiso 1 1 calc R U . . .
C18 C 0.50053(15) 0.84619(14) 0.71180(14) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.550674 0.877355 0.707602 0.022 Uiso 1 1 calc R U . . .
C84 C -0.17824(15) 0.72814(14) 0.24443(15) 0.0194(4) Uani 1 1 d . . . . .
C50 C 0.09643(15) 0.86840(15) 0.44083(15) 0.0212(5) Uani 1 1 d . . . . .
H50 H 0.085460 0.814214 0.442976 0.025 Uiso 1 1 calc R U . . .
C76 C 0.31254(16) 0.90899(16) 0.29408(18) 0.0268(5) Uani 1 1 d . . . . .
H76 H 0.302028 0.922817 0.232681 0.032 Uiso 1 1 calc R U . . .
C80 C 0.28969(16) 0.82243(16) 0.40731(16) 0.0243(5) Uani 1 1 d . . . . .
H80 H 0.264846 0.776072 0.424281 0.029 Uiso 1 1 calc R U . . .
C66 C 0.14767(16) 0.66139(14) 0.26810(15) 0.0210(5) Uani 1 1 d . . . . .
H66 H 0.200862 0.636496 0.260769 0.025 Uiso 1 1 calc R U . . .
C19 C 0.50891(14) 0.76536(13) 0.71177(14) 0.0156(4) Uani 1 1 d . . . . .
C51 C 0.12110(16) 0.90975(17) 0.51954(15) 0.0264(5) Uani 1 1 d . . . . .
H51 H 0.125898 0.883926 0.574898 0.032 Uiso 1 1 calc R U . . .
C42 C 0.28020(14) 0.70772(14) 0.75553(15) 0.0177(4) Uani 1 1 d . . . . .
H42 H 0.310618 0.671625 0.805171 0.021 Uiso 1 1 calc R U . . .
C64 C -0.00106(15) 0.65333(14) 0.29022(14) 0.0199(5) Uani 1 1 d . . . . .
H64 H -0.051102 0.623172 0.296750 0.024 Uiso 1 1 calc R U . . .
C95 C -0.05591(16) 0.71904(15) 0.46504(16) 0.0244(5) Uani 1 1 d . . . . .
H95 H -0.024141 0.677077 0.447331 0.029 Uiso 1 1 calc R U . . .
C67 C 0.14369(15) 0.74172(14) 0.26662(15) 0.0181(4) Uani 1 1 d . . . . .
C38 C 0.11447(19) 0.86600(18) 0.86198(19) 0.0349(6) Uani 1 1 d . . . . .
H38 H 0.080017 0.902872 0.884801 0.042 Uiso 1 1 calc R U . . .
C23 C 0.55635(15) 0.78079(15) 0.53883(15) 0.0225(5) Uani 1 1 d . . . . .
H23 H 0.524722 0.822975 0.556305 0.027 Uiso 1 1 calc R U . . .
C39 C 0.08395(17) 0.84054(17) 0.77473(18) 0.0305(6) Uani 1 1 d . . . . .
H39 H 0.027857 0.859359 0.737589 0.037 Uiso 1 1 calc R U . . .
C57 C 0.09549(13) 1.06700(11) 0.13276(13) 0.0204(4) Uani 1 1 d . . . . .
H57 H 0.136065 1.041951 0.099649 0.025 Uiso 1 1 calc R U . . .
C4 C 0.35397(17) 0.51543(17) 0.47688(16) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.334449 0.488910 0.421151 0.034 Uiso 1 1 calc R U . . .
C92 C -0.15061(19) 0.83774(19) 0.51777(19) 0.0373(7) Uani 1 1 d . . . . .
H92 H -0.184135 0.878370 0.535656 0.045 Uiso 1 1 calc R U . . .
C70 C 0.25355(17) 0.71159(17) 0.11717(16) 0.0284(6) Uani 1 1 d . . . . .
H70 H 0.197268 0.729450 0.079440 0.034 Uiso 1 1 calc R U . . .
C83 C -0.09527(14) 0.77031(14) 0.30392(15) 0.0184(4) Uani 1 1 d . . . . .
H83 H -0.097820 0.825034 0.281721 0.022 Uiso 1 1 calc R U . . .
C71 C 0.3063(2) 0.66011(19) 0.08340(17) 0.0367(7) Uani 1 1 d . . . . .
H71 H 0.285277 0.642565 0.023144 0.044 Uiso 1 1 calc R U . . .
C30 C 0.81502(17) 0.85242(16) 0.77800(19) 0.0292(5) Uani 1 1 d . . . . .
H30 H 0.858415 0.876818 0.752858 0.035 Uiso 1 1 calc R U . . .
C87 C -0.32520(17) 0.64783(17) 0.13204(18) 0.0317(6) Uani 1 1 d . . . . .
H87 H -0.374846 0.620507 0.093904 0.038 Uiso 1 1 calc R U . . .
C56 C 0.15221(16) 1.12479(14) 0.20036(16) 0.0289(5) Uani 1 1 d . . . . .
H56A H 0.214659 1.128808 0.193084 0.035 Uiso 1 1 calc R U . . .
H56B H 0.123793 1.176922 0.191874 0.035 Uiso 1 1 calc R U . . .
C29 C 0.74273(16) 0.81150(15) 0.72260(16) 0.0226(5) Uani 1 1 d . . . . .
H29 H 0.737230 0.808181 0.660058 0.027 Uiso 1 1 calc R U . . .
C27 C 0.64509(16) 0.66461(16) 0.57526(16) 0.0254(5) Uani 1 1 d . . . . .
H27 H 0.674478 0.626677 0.617812 0.030 Uiso 1 1 calc R U . . .
C13 C 0.54705(18) 0.45361(16) 1.01432(17) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.545330 0.448319 1.076938 0.044 Uiso 1 1 calc R U . . .
H13B H 0.543865 0.508716 0.997915 0.044 Uiso 1 1 calc R U . . .
H13C H 0.603898 0.431362 1.007182 0.044 Uiso 1 1 calc R U . . .
C2 C 0.39896(15) 0.63428(14) 0.56019(14) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.408408 0.688792 0.559659 0.023 Uiso 1 1 calc R U . . .
C33 C 0.68948(16) 0.78051(15) 0.85098(15) 0.0231(5) Uani 1 1 d . . . . .
H33 H 0.646833 0.755508 0.876608 0.028 Uiso 1 1 calc R U . . .
C44 C 0.18767(17) 0.58847(16) 0.70045(19) 0.0300(5) Uani 1 1 d . . . . .
H44 H 0.198699 0.572935 0.761361 0.036 Uiso 1 1 calc R U . . .
C69 C 0.28223(15) 0.73741(15) 0.20591(15) 0.0214(5) Uani 1 1 d . . . . .
C36 C 0.24740(18) 0.78528(17) 0.88181(16) 0.0280(5) Uani 1 1 d . . . . .
H36 H 0.303569 0.766580 0.918903 0.034 Uiso 1 1 calc R U . . .
C90 C -0.09765(15) 0.77418(14) 0.40153(15) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.46614(17) 0.41067(14) 0.95346(15) 0.0284(5) Uani 1 1 d . . . . .
C48 C 0.20867(16) 0.67859(16) 0.59031(16) 0.0258(5) Uani 1 1 d . . . . .
H48 H 0.232878 0.725944 0.575122 0.031 Uiso 1 1 calc R U . . .
C6 C 0.39637(15) 0.51461(14) 0.64022(15) 0.0191(4) Uani 1 1 d . . . . .
C88 C -0.31429(16) 0.65009(16) 0.22337(18) 0.0287(5) Uani 1 1 d . . . . .
H88 H -0.357207 0.624608 0.248228 0.034 Uiso 1 1 calc R U . . .
C7 C 0.41195(16) 0.46685(13) 0.71961(16) 0.0227(5) Uani 1 1 d D U . . .
C45 C 0.13397(19) 0.54243(18) 0.6335(2) 0.0410(7) Uani 1 1 d . . . . .
H45 H 0.107372 0.496277 0.648788 0.049 Uiso 1 1 calc R U . . .
C91 C -0.14602(17) 0.83378(16) 0.42924(17) 0.0280(5) Uani 1 1 d . . . . .
H91 H -0.176029 0.871936 0.387307 0.034 Uiso 1 1 calc R U . . .
C46 C 0.11896(18) 0.5636(2) 0.5442(2) 0.0436(8) Uani 1 1 d . . . . .
H46 H 0.083058 0.531675 0.498002 0.052 Uiso 1 1 calc R U . . .
C62 C 0.06556(14) 0.77902(13) 0.28007(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.42116(16) 0.88196(14) 0.71779(15) 0.0201(5) Uani 1 1 d . . . . .
C60 C -0.03561(19) 1.04612(17) -0.00620(17) 0.0318(6) Uani 1 1 d . . . . .
H60A H 0.008210 1.019566 -0.032212 0.048 Uiso 1 1 calc R U . . .
H60B H -0.080761 1.073238 -0.053693 0.048 Uiso 1 1 calc R U . . .
H60C H -0.066418 1.007891 0.022400 0.048 Uiso 1 1 calc R U . . .
C3 C 0.37123(17) 0.59530(17) 0.47974(16) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.363688 0.623144 0.425206 0.032 Uiso 1 1 calc R U . . .
C75 C 0.27368(14) 0.84091(14) 0.31737(16) 0.0198(5) Uani 1 1 d . . . . .
C94 C -0.05952(17) 0.72382(18) 0.55352(17) 0.0312(6) Uani 1 1 d . . . . .
H94 H -0.029270 0.686078 0.595897 0.037 Uiso 1 1 calc R U . . .
C31 C 0.82433(17) 0.85794(16) 0.86893(18) 0.0309(6) Uani 1 1 d . . . . .
H31 H 0.873423 0.886574 0.906068 0.037 Uiso 1 1 calc R U . . .
C77 C 0.36605(19) 0.95613(17) 0.3598(2) 0.0367(7) Uani 1 1 d . . . . .
H77 H 0.393054 1.001514 0.343215 0.044 Uiso 1 1 calc R U . . .
C52 C 0.13923(18) 0.98925(17) 0.51937(17) 0.0308(6) Uani 1 1 d . . . . .
H52 H 0.155067 1.017686 0.573991 0.037 Uiso 1 1 calc R U . . .
C53 C 0.13390(16) 1.02557(15) 0.43960(16) 0.0252(5) Uani 1 1 d . . . . .
H53 H 0.148586 1.079183 0.439481 0.030 Uiso 1 1 calc R U . . .
C74 C 0.36636(16) 0.71162(16) 0.25860(16) 0.0256(5) Uani 1 1 d . . . . .
H74 H 0.388047 0.729362 0.318716 0.031 Uiso 1 1 calc R U . . .
C78 C 0.38043(18) 0.93775(19) 0.4490(2) 0.0393(7) Uani 1 1 d . . . . .
H78 H 0.416710 0.970699 0.493857 0.047 Uiso 1 1 calc R U . . .
C73 C 0.41905(17) 0.66010(18) 0.22410(18) 0.0336(6) Uani 1 1 d . . . . .
H73 H 0.475941 0.642675 0.261026 0.040 Uiso 1 1 calc R U . . .
C37 C 0.19633(19) 0.83741(19) 0.91690(18) 0.0345(6) Uani 1 1 d . . . . .
H37 H 0.216923 0.853469 0.977751 0.041 Uiso 1 1 calc R U . . .
C26 C 0.64880(18) 0.65854(19) 0.48663(18) 0.0340(6) Uani 1 1 d . . . . .
H26 H 0.680288 0.616431 0.468831 0.041 Uiso 1 1 calc R U . . .
C59 C 0.01436(16) 1.10464(13) 0.06361(16) 0.0254(5) Uani 1 1 d . . . . .
C86 C -0.26269(19) 0.68600(17) 0.09672(18) 0.0324(6) Uani 1 1 d . . . . .
H86 H -0.269694 0.684918 0.033821 0.039 Uiso 1 1 calc R U . . .
C81 C 0.0828(2) 0.52851(15) 0.2810(2) 0.0322(6) Uani 1 1 d . . . . .
H81A H 0.117599 0.511924 0.239409 0.048 Uiso 1 1 calc R U . . .
H81B H 0.021519 0.505957 0.262494 0.048 Uiso 1 1 calc R U . . .
H81C H 0.113691 0.510866 0.341780 0.048 Uiso 1 1 calc R U . . .
C72 C 0.3889(2) 0.63418(19) 0.13628(18) 0.0366(7) Uani 1 1 d . . . . .
H72 H 0.424733 0.598992 0.112826 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4729(2) 0.32573(17) 0.9841(2) 0.0465(8) Uani 1 1 d . . . . .
H12A H 0.528122 0.302391 0.974405 0.070 Uiso 1 1 calc R U . . .
H12B H 0.419356 0.297147 0.949415 0.070 Uiso 1 1 calc R U . . .
H12C H 0.475408 0.323342 1.048019 0.070 Uiso 1 1 calc R U . . .
C9 C 0.47256(17) 0.41149(12) 0.85629(15) 0.0290(5) Uani 1 1 d D U . . .
H9B H 0.533981 0.392488 0.854212 0.035 Uiso 0.48(5) 1 calc R U P A 2
H9A H 0.537374 0.399108 0.859040 0.035 Uiso 0.52(5) 1 calc R U P A 1
C8A C 0.3968(19) 0.3586(12) 0.7953(10) 0.048(4) Uani 0.48(5) 1 d D U P A 2
H8AA H 0.414034 0.303062 0.800714 0.057 Uiso 0.48(5) 1 calc R U P A 2
H8AB H 0.337193 0.365583 0.808482 0.057 Uiso 0.48(5) 1 calc R U P A 2
C47 C 0.15670(17) 0.6316(2) 0.52288(19) 0.0371(7) Uani 1 1 d . . . . .
H47 H 0.147010 0.646301 0.461824 0.045 Uiso 1 1 calc R U . . .
C93 C -0.10689(19) 0.7832(2) 0.57989(19) 0.0365(7) Uani 1 1 d . . . . .
H93 H -0.109532 0.786614 0.640442 0.044 Uiso 1 1 calc R U . . .
C61 C 0.0554(2) 1.16598(17) 0.0134(2) 0.0409(7) Uani 1 1 d . . . . .
H61A H 0.103044 1.142001 -0.009501 0.061 Uiso 1 1 calc R U . . .
H61B H 0.081761 1.208285 0.054549 0.061 Uiso 1 1 calc R U . . .
H61C H 0.007503 1.186710 -0.036881 0.061 Uiso 1 1 calc R U . . .
C11 C 0.37710(17) 0.44569(17) 0.96252(18) 0.0411(6) Uani 1 1 d . . . . .
H11A H 0.375927 0.444025 1.025541 0.062 Uiso 1 1 calc R U . . .
H11B H 0.325671 0.415828 0.925996 0.062 Uiso 1 1 calc R U . . .
H11C H 0.372469 0.499710 0.941847 0.062 Uiso 1 1 calc R U . . .
C58 C -0.05267(18) 1.14208(15) 0.10926(18) 0.0368(5) Uani 1 1 d . . . . .
H58A H -0.102503 1.166388 0.063785 0.055 Uiso 1 1 calc R U . . .
H58B H -0.020989 1.181621 0.151862 0.055 Uiso 1 1 calc R U . . .
H58C H -0.077426 1.102202 0.141349 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4151(14) 0.3519(10) 0.7939(11) 0.041(3) Uani 0.52(5) 1 d D U P A 1
H8A H 0.452324 0.306448 0.786707 0.049 Uiso 0.52(5) 1 calc R U P A 1
H8B H 0.364036 0.333962 0.817142 0.049 Uiso 0.52(5) 1 calc R U P A 1
O1A O 0.3970(13) 0.3910(7) 0.7064(12) 0.027(2) Uani 0.48(5) 1 d D 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 Cl2 2.1430(8) . ?
Al1 Cl1 2.1159(8) . ?
Al1 N1 1.8297(18) . ?
Al1 N2 1.878(2) . ?
Cl04 Al2 2.1147(8) . ?
Cl05 Al2 2.1379(8) . ?
Al2 N4 1.8383(19) . ?
Al2 N3 1.882(2) . ?
O2 C55 1.328(3) . ?
O2 C56 1.456(3) . ?
N4 C49 1.387(3) . ?
N4 C62 1.445(3) . ?
N3 C55 1.313(3) . ?
N3 C57 1.499(3) . ?
C14 N1 1.450(3) . ?
C14 C15 1.421(3) . ?
C14 C19 1.409(3) . ?
N1 C1 1.387(3) . ?
C65 C66 1.401(3) . ?
C65 C64 1.385(3) . ?
C65 C81 1.503(3) . ?
C15 C16 1.396(3) . ?
C15 C42 1.526(3) . ?
C22 C21 1.529(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(4) . ?
C5 C6 1.416(3) . ?
C43 C42 1.517(3) . ?
C43 C44 1.387(4) . ?
C43 C48 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C40 C39 1.395(3) . ?
C21 H21 1.0000 . ?
C21 C28 1.527(3) . ?
C21 C19 1.523(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C17 1.518(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.422(3) . ?
N2 C7 1.311(3) . ?
N2 C9 1.509(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C32 C31 1.390(4) . ?
C68 H68 1.0000 . ?
C68 C67 1.539(3) . ?
C68 C69 1.518(3) . ?
C68 C75 1.518(3) . ?
C63 C64 1.401(3) . ?
C63 C83 1.532(3) . ?
C63 C62 1.400(3) . ?
C55 C54 1.445(3) . ?
O1 C7 1.343(12) . ?
O1 C8 1.494(15) . ?
C54 C49 1.425(3) . ?
C54 C53 1.406(3) . ?
C41 C42 1.535(3) . ?
C41 C36 1.391(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.393(3) . ?
C85 C86 1.383(4) . ?
C49 C50 1.414(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.400(4) . ?
C79 C78 1.382(5) . ?
C89 H89 0.9500 . ?
C89 C84 1.391(3) . ?
C89 C88 1.393(3) . ?
C28 C29 1.391(3) . ?
C28 C33 1.402(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C24 C23 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C18 C17 1.382(3) . ?
C84 C83 1.533(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.403(3) . ?
C76 C77 1.383(4) . ?
C80 H80 0.9500 . ?
C80 C75 1.384(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(4) . ?
C42 H42 1.0000 . ?
C64 H64 0.9500 . ?
C95 H95 0.9500 . ?
C95 C90 1.391(3) . ?
C95 C94 1.387(3) . ?
C67 C62 1.416(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(4) . ?
C38 C37 1.397(4) . ?
C23 H23 0.9500 . ?
C39 H39 0.9500 . ?
C57 H57 1.0000 . ?
C57 C56 1.532(3) . ?
C57 C59 1.544(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(4) . ?
C92 H92 0.9500 . ?
C92 C91 1.391(4) . ?
C92 C93 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(4) . ?
C70 C69 1.397(3) . ?
C83 H83 1.0000 . ?
C83 C90 1.521(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(3) . ?
C30 C31 1.378(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.378(4) . ?
C87 C86 1.384(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.527(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C69 C74 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(4) . ?
C90 C91 1.396(3) . ?
C10 C12 1.532(4) . ?
C10 C9 1.532(3) . ?
C10 C11 1.525(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(4) . ?
C6 C7 1.444(3) . ?
C88 H88 0.9500 . ?
C7 O1A 1.333(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(5) . ?
C91 H91 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.523(4) . ?
C3 H3 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.374(4) . ?
C31 H31 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.375(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.366(4) . ?
C53 H53 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.395(4) . ?
C78 H78 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.386(4) . ?
C37 H37 0.9500 . ?
C26 H26 0.9500 . ?
C59 C61 1.539(4) . ?
C59 C58 1.531(3) . ?
C86 H86 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C72 H72 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9B 1.0000 . ?
C9 H9A 1.0000 . ?
C9 C8A 1.570(13) . ?
C9 C8 1.516(13) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A O1A 1.484(14) . ?
C47 H47 0.9500 . ?
C93 H93 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 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
Cl1 Al1 Cl2 108.57(4) . . ?
N1 Al1 Cl2 118.26(6) . . ?
N1 Al1 Cl1 109.09(7) . . ?
N1 Al1 N2 99.67(8) . . ?
N2 Al1 Cl2 103.79(7) . . ?
N2 Al1 Cl1 117.66(7) . . ?
Cl04 Al2 Cl05 110.86(4) . . ?
N4 Al2 Cl04 112.61(7) . . ?
N4 Al2 Cl05 113.02(6) . . ?
N4 Al2 N3 99.14(8) . . ?
N3 Al2 Cl04 111.34(7) . . ?
N3 Al2 Cl05 109.31(6) . . ?
C55 O2 C56 108.14(18) . . ?
C49 N4 Al2 120.73(15) . . ?
C49 N4 C62 119.17(18) . . ?
C62 N4 Al2 119.71(14) . . ?
C55 N3 Al2 118.66(16) . . ?
C55 N3 C57 109.22(18) . . ?
C57 N3 Al2 131.88(14) . . ?
C15 C14 N1 119.25(19) . . ?
C19 C14 N1 121.00(19) . . ?
C19 C14 C15 119.7(2) . . ?
C14 N1 Al1 119.78(14) . . ?
C1 N1 Al1 122.78(15) . . ?
C1 N1 C14 117.14(18) . . ?
C66 C65 C81 120.5(2) . . ?
C64 C65 C66 117.8(2) . . ?
C64 C65 C81 121.8(2) . . ?
C14 C15 C42 121.5(2) . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C42 120.21(19) . . ?
C23 C22 C21 122.1(2) . . ?
C27 C22 C21 119.1(2) . . ?
C27 C22 C23 118.8(2) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 C48 118.6(2) . . ?
C48 C43 C42 122.1(2) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.7(2) . . ?
C39 C40 H40 119.7 . . ?
C22 C21 H21 107.1 . . ?
C28 C21 C22 112.56(18) . . ?
C28 C21 H21 107.1 . . ?
C19 C21 C22 112.76(17) . . ?
C19 C21 H21 107.1 . . ?
C19 C21 C28 109.85(18) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 C6 121.3(2) . . ?
C2 C1 C6 116.7(2) . . ?
C7 N2 Al1 119.33(16) . . ?
C7 N2 C9 107.48(18) . . ?
C9 N2 Al1 130.19(14) . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C67 C68 H68 106.1 . . ?
C69 C68 H68 106.1 . . ?
C69 C68 C67 111.7(2) . . ?
C75 C68 H68 106.1 . . ?
C75 C68 C67 114.68(18) . . ?
C75 C68 C69 111.34(18) . . ?
C64 C63 C83 118.0(2) . . ?
C62 C63 C64 118.9(2) . . ?
C62 C63 C83 123.1(2) . . ?
O2 C55 C54 116.9(2) . . ?
N3 C55 O2 115.2(2) . . ?
N3 C55 C54 127.9(2) . . ?
C7 O1 C8 107.1(13) . . ?
C49 C54 C55 122.5(2) . . ?
C53 C54 C55 117.2(2) . . ?
C53 C54 C49 120.1(2) . . ?
C40 C41 C42 122.2(2) . . ?
C40 C41 C36 118.5(2) . . ?
C36 C41 C42 119.1(2) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C86 C85 C84 120.8(2) . . ?
N4 C49 C54 121.5(2) . . ?
N4 C49 C50 121.7(2) . . ?
C50 C49 C54 116.7(2) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(3) . . ?
C84 C89 H89 119.7 . . ?
C84 C89 C88 120.6(2) . . ?
C88 C89 H89 119.7 . . ?
C29 C28 C21 122.7(2) . . ?
C29 C28 C33 118.3(2) . . ?
C33 C28 C21 119.0(2) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(2) . . ?
C85 C84 C83 119.4(2) . . ?
C89 C84 C85 118.2(2) . . ?
C89 C84 C83 122.4(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.7(2) . . ?
C51 C50 H50 119.2 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C77 C76 C75 120.5(3) . . ?
C79 C80 H80 119.7 . . ?
C75 C80 C79 120.7(3) . . ?
C75 C80 H80 119.7 . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.1(2) . . ?
C67 C66 H66 118.9 . . ?
C14 C19 C21 122.5(2) . . ?
C18 C19 C14 119.2(2) . . ?
C18 C19 C21 118.22(19) . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 120.9(2) . . ?
C52 C51 H51 119.5 . . ?
C15 C42 C41 110.82(19) . . ?
C15 C42 H42 106.2 . . ?
C43 C42 C15 115.38(18) . . ?
C43 C42 C41 111.32(18) . . ?
C43 C42 H42 106.2 . . ?
C41 C42 H42 106.2 . . ?
C65 C64 C63 122.2(2) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C90 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
C94 C95 C90 121.7(2) . . ?
C66 C67 C68 119.9(2) . . ?
C66 C67 C62 119.0(2) . . ?
C62 C67 C68 120.9(2) . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
N3 C57 H57 108.4 . . ?
N3 C57 C56 101.64(16) . . ?
N3 C57 C59 115.85(17) . . ?
C56 C57 H57 108.4 . . ?
C56 C57 C59 113.63(18) . . ?
C59 C57 H57 108.4 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C93 C92 C91 120.6(3) . . ?
C71 C70 H70 119.6 . . ?
C71 C70 C69 120.8(2) . . ?
C69 C70 H70 119.6 . . ?
C63 C83 C84 109.88(18) . . ?
C63 C83 H83 106.9 . . ?
C84 C83 H83 106.9 . . ?
C90 C83 C63 113.48(18) . . ?
C90 C83 C84 112.43(18) . . ?
C90 C83 H83 106.9 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C88 C87 H87 120.5 . . ?
C88 C87 C86 119.0(2) . . ?
C86 C87 H87 120.5 . . ?
O2 C56 C57 105.73(17) . . ?
O2 C56 H56A 110.6 . . ?
O2 C56 H56B 110.6 . . ?
C57 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C32 C33 C28 121.1(2) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C70 C69 C68 119.4(2) . . ?
C74 C69 C68 122.5(2) . . ?
C74 C69 C70 118.0(2) . . ?
C41 C36 H36 119.4 . . ?
C37 C36 C41 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C95 C90 C83 122.9(2) . . ?
C95 C90 C91 117.6(2) . . ?
C91 C90 C83 119.4(2) . . ?
C13 C10 C12 107.2(2) . . ?
C13 C10 C9 110.3(2) . . ?
C9 C10 C12 107.2(2) . . ?
C11 C10 C13 110.1(2) . . ?
C11 C10 C12 109.7(2) . . ?
C11 C10 C9 112.2(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 116.8(2) . . ?
C1 C6 C7 123.1(2) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 C89 120.7(2) . . ?
C87 C88 H88 119.6 . . ?
N2 C7 O1 115.3(8) . . ?
N2 C7 C6 128.7(2) . . ?
N2 C7 O1A 114.1(8) . . ?
O1 C7 C6 116.0(8) . . ?
O1A C7 C6 116.5(8) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C92 C91 C90 120.5(3) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C63 C62 N4 121.4(2) . . ?
C63 C62 C67 119.8(2) . . ?
C67 C62 N4 118.73(19) . . ?
C16 C17 C20 120.3(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C20 121.1(2) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C76 C75 C68 118.5(2) . . ?
C80 C75 C68 122.9(2) . . ?
C80 C75 C76 118.5(2) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0(3) . . ?
C93 C94 H94 120.0 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.5(3) . . ?
C78 C77 H77 119.8 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.4 . . ?
C54 C53 H53 119.3 . . ?
C52 C53 C54 121.4(2) . . ?
C52 C53 H53 119.3 . . ?
C69 C74 H74 119.6 . . ?
C69 C74 C73 120.8(2) . . ?
C73 C74 H74 119.6 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0(3) . . ?
C77 C78 H78 120.0 . . ?
C74 C73 H73 119.8 . . ?
C72 C73 C74 120.4(2) . . ?
C72 C73 H73 119.8 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C60 C59 C57 111.64(19) . . ?
C60 C59 C61 106.8(2) . . ?
C60 C59 C58 109.7(2) . . ?
C61 C59 C57 106.2(2) . . ?
C58 C59 C57 111.50(19) . . ?
C58 C59 C61 110.8(2) . . ?
C85 C86 C87 120.8(2) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C65 C81 H81A 109.5 . . ?
C65 C81 H81B 109.5 . . ?
C65 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C71 C72 C73 119.2(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C9 C10 118.50(19) . . ?
N2 C9 H9B 109.6 . . ?
N2 C9 H9A 106.1 . . ?
N2 C9 C8A 98.3(8) . . ?
N2 C9 C8 102.8(7) . . ?
C10 C9 H9B 109.6 . . ?
C10 C9 H9A 106.1 . . ?
C10 C9 C8A 110.7(8) . . ?
C8A C9 H9B 109.6 . . ?
C8 C9 C10 116.1(8) . . ?
C8 C9 H9A 106.1 . . ?
C9 C8A H8AA 112.0 . . ?
C9 C8A H8AB 112.0 . . ?
H8AA C8A H8AB 109.7 . . ?
O1A C8A C9 99.0(13) . . ?
O1A C8A H8AA 112.0 . . ?
O1A C8A H8AB 112.0 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.6(3) . . ?
C94 C93 H93 120.2 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C8 C9 104.6(12) . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C7 O1A C8A 105.6(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 C2 -158.90(16) . . . . ?
Al1 N1 C1 C6 22.0(3) . . . . ?
Al1 N2 C7 O1 179.4(13) . . . . ?
Al1 N2 C7 C6 -2.8(3) . . . . ?
Al1 N2 C7 O1A 167.3(9) . . . . ?
Al1 N2 C9 C10 54.4(3) . . . . ?
Al1 N2 C9 C8A 173.5(11) . . . . ?
Al1 N2 C9 C8 -175.9(9) . . . . ?
Cl2 Al1 N1 C14 -87.77(16) . . . . ?
Cl2 Al1 N1 C1 85.79(17) . . . . ?
Cl2 Al1 N2 C7 -106.44(18) . . . . ?
Cl2 Al1 N2 C9 51.3(2) . . . . ?
Cl1 Al1 N1 C14 36.89(17) . . . . ?
Cl1 Al1 N1 C1 -149.56(15) . . . . ?
Cl1 Al1 N2 C7 133.63(17) . . . . ?
Cl1 Al1 N2 C9 -68.6(2) . . . . ?
Cl04 Al2 N4 C49 150.82(14) . . . . ?
Cl04 Al2 N4 C62 -36.42(17) . . . . ?
Cl04 Al2 N3 C55 -139.30(15) . . . . ?
Cl04 Al2 N3 C57 34.47(19) . . . . ?
Cl05 Al2 N4 C49 -82.59(16) . . . . ?
Cl05 Al2 N4 C62 90.17(16) . . . . ?
Cl05 Al2 N3 C55 97.88(16) . . . . ?
Cl05 Al2 N3 C57 -88.35(17) . . . . ?
Al2 N4 C49 C54 -23.9(3) . . . . ?
Al2 N4 C49 C50 157.60(17) . . . . ?
Al2 N4 C62 C63 -85.6(2) . . . . ?
Al2 N4 C62 C67 91.0(2) . . . . ?
Al2 N3 C55 O2 177.28(14) . . . . ?
Al2 N3 C55 C54 -1.4(3) . . . . ?
Al2 N3 C57 C56 -175.28(15) . . . . ?
Al2 N3 C57 C59 61.0(2) . . . . ?
O2 C55 C54 C49 -159.8(2) . . . . ?
O2 C55 C54 C53 15.1(3) . . . . ?
N4 Al2 N3 C55 -20.55(18) . . . . ?
N4 Al2 N3 C57 153.22(17) . . . . ?
N4 C49 C50 C51 -179.4(2) . . . . ?
N3 Al2 N4 C49 33.02(17) . . . . ?
N3 Al2 N4 C62 -154.22(15) . . . . ?
N3 C55 C54 C49 18.9(4) . . . . ?
N3 C55 C54 C53 -166.2(2) . . . . ?
N3 C57 C56 O2 -0.2(2) . . . . ?
N3 C57 C59 C60 -67.1(2) . . . . ?
N3 C57 C59 C61 176.82(19) . . . . ?
N3 C57 C59 C58 56.0(3) . . . . ?
C14 N1 C1 C2 14.8(3) . . . . ?
C14 N1 C1 C6 -164.32(19) . . . . ?
C14 C15 C16 C17 -2.8(3) . . . . ?
C14 C15 C42 C43 -69.9(3) . . . . ?
C14 C15 C42 C41 162.49(19) . . . . ?
N1 Al1 N2 C7 16.0(2) . . . . ?
N1 Al1 N2 C9 173.76(19) . . . . ?
N1 C14 C15 C16 -179.1(2) . . . . ?
N1 C14 C15 C42 4.1(3) . . . . ?
N1 C14 C19 C21 2.1(3) . . . . ?
N1 C14 C19 C18 -178.3(2) . . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
N1 C1 C6 C5 179.3(2) . . . . ?
N1 C1 C6 C7 -3.4(3) . . . . ?
C65 C66 C67 C68 -173.1(2) . . . . ?
C65 C66 C67 C62 1.8(4) . . . . ?
C15 C14 N1 Al1 -93.7(2) . . . . ?
C15 C14 N1 C1 92.4(2) . . . . ?
C15 C14 C19 C21 178.73(19) . . . . ?
C15 C14 C19 C18 -1.7(3) . . . . ?
C15 C16 C17 C20 179.9(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C22 C21 C28 C29 4.2(3) . . . . ?
C22 C21 C28 C33 -175.8(2) . . . . ?
C22 C21 C19 C14 96.6(2) . . . . ?
C22 C21 C19 C18 -83.0(2) . . . . ?
C22 C27 C26 C25 0.4(4) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C6 C7 N2 170.6(2) . . . . ?
C5 C6 C7 O1 -11.7(13) . . . . ?
C5 C6 C7 O1A 0.6(10) . . . . ?
C43 C44 C45 C46 1.4(4) . . . . ?
C43 C48 C47 C46 1.8(4) . . . . ?
C16 C15 C42 C43 113.3(2) . . . . ?
C16 C15 C42 C41 -14.3(3) . . . . ?
C40 C41 C42 C15 98.9(3) . . . . ?
C40 C41 C42 C43 -30.9(3) . . . . ?
C40 C41 C36 C37 -0.8(4) . . . . ?
C21 C22 C23 C24 179.5(2) . . . . ?
C21 C22 C27 C26 -179.3(2) . . . . ?
C21 C28 C29 C30 179.1(2) . . . . ?
C21 C28 C33 C32 -179.0(2) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C6 C7 N2 -6.8(4) . . . . ?
C1 C6 C7 O1 170.9(13) . . . . ?
C1 C6 C7 O1A -176.7(9) . . . . ?
N2 Al1 N1 C14 160.76(15) . . . . ?
N2 Al1 N1 C1 -25.69(18) . . . . ?
N2 C7 O1A C8A 21(2) . . . . ?
N2 C9 C8A O1A 36.2(18) . . . . ?
N2 C9 C8 O1 10(2) . . . . ?
C68 C67 C62 N4 -4.2(3) . . . . ?
C68 C67 C62 C63 172.4(2) . . . . ?
C68 C69 C74 C73 175.6(2) . . . . ?
C63 C83 C90 C95 -32.4(3) . . . . ?
C63 C83 C90 C91 149.8(2) . . . . ?
C55 O2 C56 C57 1.4(2) . . . . ?
C55 N3 C57 C56 -1.1(2) . . . . ?
C55 N3 C57 C59 -124.7(2) . . . . ?
C55 C54 C49 N4 -4.6(3) . . . . ?
C55 C54 C49 C50 174.0(2) . . . . ?
C55 C54 C53 C52 -176.5(2) . . . . ?
C54 C49 C50 C51 2.0(3) . . . . ?
C41 C40 C39 C38 -1.0(4) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
C85 C84 C83 C63 -58.2(3) . . . . ?
C85 C84 C83 C90 174.4(2) . . . . ?
C49 N4 C62 C63 87.3(2) . . . . ?
C49 N4 C62 C67 -96.1(2) . . . . ?
C49 C54 C53 C52 -1.5(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C79 C80 C75 C68 178.1(2) . . . . ?
C79 C80 C75 C76 1.2(3) . . . . ?
C89 C84 C83 C63 119.4(2) . . . . ?
C89 C84 C83 C90 -8.0(3) . . . . ?
C28 C21 C19 C14 -137.0(2) . . . . ?
C28 C21 C19 C18 43.4(3) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C24 C23 C22 -0.7(4) . . . . ?
C84 C85 C86 C87 0.1(4) . . . . ?
C84 C89 C88 C87 1.1(4) . . . . ?
C84 C83 C90 C95 93.0(3) . . . . ?
C84 C83 C90 C91 -84.8(3) . . . . ?
C50 C51 C52 C53 -1.3(4) . . . . ?
C76 C77 C78 C79 0.7(4) . . . . ?
C80 C79 C78 C77 0.8(4) . . . . ?
C66 C65 C64 C63 -1.7(3) . . . . ?
C66 C67 C62 N4 -179.1(2) . . . . ?
C66 C67 C62 C63 -2.4(3) . . . . ?
C19 C14 N1 Al1 83.0(2) . . . . ?
C19 C14 N1 C1 -91.0(2) . . . . ?
C19 C14 C15 C16 4.2(3) . . . . ?
C19 C14 C15 C42 -172.6(2) . . . . ?
C19 C21 C28 C29 -122.4(2) . . . . ?
C19 C21 C28 C33 57.7(3) . . . . ?
C19 C18 C17 C16 3.9(3) . . . . ?
C19 C18 C17 C20 -177.2(2) . . . . ?
C51 C52 C53 C54 2.5(4) . . . . ?
C42 C15 C16 C17 174.1(2) . . . . ?
C42 C43 C44 C45 177.0(2) . . . . ?
C42 C43 C48 C47 -178.5(2) . . . . ?
C42 C41 C36 C37 175.0(2) . . . . ?
C64 C65 C66 C67 0.2(3) . . . . ?
C64 C63 C83 C84 -44.8(3) . . . . ?
C64 C63 C83 C90 82.1(3) . . . . ?
C64 C63 C62 N4 177.6(2) . . . . ?
C64 C63 C62 C67 1.0(3) . . . . ?
C95 C90 C91 C92 0.9(4) . . . . ?
C95 C94 C93 C92 0.0(4) . . . . ?
C67 C68 C69 C70 77.8(3) . . . . ?
C67 C68 C69 C74 -99.3(3) . . . . ?
C67 C68 C75 C76 -151.2(2) . . . . ?
C67 C68 C75 C80 31.8(3) . . . . ?
C23 C22 C21 C28 -91.2(3) . . . . ?
C23 C22 C21 C19 33.8(3) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C39 C40 C41 C42 -173.8(2) . . . . ?
C39 C40 C41 C36 1.8(4) . . . . ?
C39 C38 C37 C36 2.0(5) . . . . ?
C57 N3 C55 O2 2.2(3) . . . . ?
C57 N3 C55 C54 -176.5(2) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
C70 C71 C72 C73 0.0(5) . . . . ?
C70 C69 C74 C73 -1.5(4) . . . . ?
C83 C63 C64 C65 -179.3(2) . . . . ?
C83 C63 C62 N4 -2.0(3) . . . . ?
C83 C63 C62 C67 -178.6(2) . . . . ?
C83 C90 C91 C92 178.8(2) . . . . ?
C71 C70 C69 C68 -175.5(3) . . . . ?
C71 C70 C69 C74 1.7(4) . . . . ?
C56 O2 C55 N3 -2.3(3) . . . . ?
C56 O2 C55 C54 176.48(19) . . . . ?
C56 C57 C59 C60 175.8(2) . . . . ?
C56 C57 C59 C61 59.6(2) . . . . ?
C56 C57 C59 C58 -61.2(2) . . . . ?
C29 C28 C33 C32 1.0(4) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
C27 C22 C21 C28 88.0(3) . . . . ?
C27 C22 C21 C19 -147.1(2) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C13 C10 C9 N2 -74.8(3) . . . . ?
C13 C10 C9 C8A 172.8(12) . . . . ?
C13 C10 C9 C8 162.0(10) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C7 177.4(2) . . . . ?
C33 C32 C31 C30 -0.8(4) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
C44 C43 C42 C15 150.1(2) . . . . ?
C44 C43 C42 C41 -82.5(3) . . . . ?
C44 C43 C48 C47 -1.5(4) . . . . ?
C44 C45 C46 C47 -1.2(4) . . . . ?
C69 C68 C67 C66 11.0(3) . . . . ?
C69 C68 C67 C62 -163.8(2) . . . . ?
C69 C68 C75 C76 80.7(3) . . . . ?
C69 C68 C75 C80 -96.3(3) . . . . ?
C69 C70 C71 C72 -1.0(5) . . . . ?
C69 C74 C73 C72 0.6(4) . . . . ?
C36 C41 C42 C15 -76.7(3) . . . . ?
C36 C41 C42 C43 153.5(2) . . . . ?
C90 C95 C94 C93 1.4(4) . . . . ?
C10 C9 C8A O1A 161.0(13) . . . . ?
C10 C9 C8 O1 141.3(16) . . . . ?
C48 C43 C42 C15 -33.0(3) . . . . ?
C48 C43 C42 C41 94.4(2) . . . . ?
C48 C43 C44 C45 0.0(4) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
C6 C7 O1A C8A -167.4(15) . . . . ?
C88 C89 C84 C85 -0.8(4) . . . . ?
C88 C89 C84 C83 -178.4(2) . . . . ?
C88 C87 C86 C85 0.2(4) . . . . ?
C7 N2 C9 C10 -145.8(2) . . . . ?
C7 N2 C9 C8A -26.7(11) . . . . ?
C7 N2 C9 C8 -16.2(10) . . . . ?
C7 O1 C8 C9 -1(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C91 C92 C93 C94 -0.9(4) . . . . ?
C62 N4 C49 C54 163.31(19) . . . . ?
C62 N4 C49 C50 -15.2(3) . . . . ?
C62 C63 C64 C65 1.1(3) . . . . ?
C62 C63 C83 C84 134.8(2) . . . . ?
C62 C63 C83 C90 -98.4(2) . . . . ?
C17 C18 C19 C14 -2.5(3) . . . . ?
C17 C18 C19 C21 177.13(19) . . . . ?
C75 C68 C67 C66 -116.9(2) . . . . ?
C75 C68 C67 C62 68.3(3) . . . . ?
C75 C68 C69 C70 -152.5(2) . . . . ?
C75 C68 C69 C74 30.4(3) . . . . ?
C75 C76 C77 C78 -1.3(4) . . . . ?
C94 C95 C90 C83 -179.7(2) . . . . ?
C94 C95 C90 C91 -1.9(4) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C31 C30 C29 C28 0.0(4) . . . . ?
C77 C76 C75 C68 -176.7(2) . . . . ?
C77 C76 C75 C80 0.4(4) . . . . ?
C53 C54 C49 N4 -179.3(2) . . . . ?
C53 C54 C49 C50 -0.7(3) . . . . ?
C74 C73 C72 C71 0.2(5) . . . . ?
C78 C79 C80 C75 -1.8(4) . . . . ?
C37 C38 C39 C40 -0.9(4) . . . . ?
C59 C57 C56 O2 124.95(19) . . . . ?
C86 C85 C84 C89 0.3(4) . . . . ?
C86 C85 C84 C83 177.9(2) . . . . ?
C86 C87 C88 C89 -0.7(4) . . . . ?
C81 C65 C66 C67 179.8(2) . . . . ?
C81 C65 C64 C63 178.7(2) . . . . ?
C12 C10 C9 N2 168.8(2) . . . . ?
C12 C10 C9 C8A 56.4(12) . . . . ?
C12 C10 C9 C8 45.6(10) . . . . ?
C9 N2 C7 O1 17.0(13) . . . . ?
C9 N2 C7 C6 -165.2(2) . . . . ?
C9 N2 C7 O1A 4.9(9) . . . . ?
C9 C8A O1A C7 -36(2) . . . . ?
C93 C92 C91 C90 0.5(4) . . . . ?
C11 C10 C9 N2 48.3(3) . . . . ?
C11 C10 C9 C8A -64.1(12) . . . . ?
C11 C10 C9 C8 -74.9(10) . . . . ?
C8 O1 C7 N2 -10(3) . . . . ?
C8 O1 C7 C6 172.0(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.192 0.010 0.847 62.6 1.2 ?
2 0.302 0.498 0.188 43.9 0.6 ?
3 0.698 -0.002 0.812 43.9 0.7 ?
4 0.808 0.510 0.153 62.6 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.666
