# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_5_mo_FK203_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2358935'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H74 Ga2 N8'
_chemical_formula_weight         854.55

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4112(11)
_cell_length_b                   8.8769(9)
_cell_length_c                   22.888(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.730(2)
_cell_angle_gamma                90
_cell_volume                     2291.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6216
_cell_measurement_theta_min      2.348
_cell_measurement_theta_max      26.76

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.6685
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    1.214
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32488
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5194
_reflns_number_gt                3902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0444P)²+0.7552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5194
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7522(2) 0.3960(3) 0.39854(10) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.8283(2) 0.4314(3) 0.35941(11) 0.0170(5) Uani 1 1 d . . . . .
H2 H 0.8729 0.3624 0.3399 0.020 Uiso 1 1 calc R U . . .
C3 C 0.8277(2) 0.5883(3) 0.35392(10) 0.0150(5) Uani 1 1 d . . . . .
C4 C 0.7258(2) 0.2437(3) 0.42363(11) 0.0184(5) Uani 1 1 d . . . . .
C5 C 0.5926(2) 0.2195(3) 0.41862(13) 0.0290(7) Uani 1 1 d . . . . .
H5A H 0.5771 0.1200 0.4344 0.043 Uiso 1 1 calc R U . . .
H5B H 0.5565 0.2255 0.3770 0.043 Uiso 1 1 calc R U . . .
H5C H 0.5585 0.2974 0.4413 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7831(2) 0.2354(3) 0.48890(11) 0.0254(6) Uani 1 1 d . . . . .
H6A H 0.7682 0.1360 0.5049 0.038 Uiso 1 1 calc R U . . .
H6B H 0.7489 0.3133 0.5115 0.038 Uiso 1 1 calc R U . . .
H6C H 0.8688 0.2515 0.4919 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7783(2) 0.1207(3) 0.38892(12) 0.0250(6) Uani 1 1 d . . . . .
H7A H 0.7584 0.0217 0.4036 0.038 Uiso 1 1 calc R U . . .
H7B H 0.8647 0.1321 0.3939 0.038 Uiso 1 1 calc R U . . .
H7C H 0.7456 0.1294 0.3469 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8980(2) 0.6895(3) 0.31888(11) 0.0176(5) Uani 1 1 d . . . . .
C9 C 0.8133(2) 0.7995(3) 0.28202(12) 0.0237(6) Uani 1 1 d . . . . .
H9A H 0.7576 0.7430 0.2533 0.036 Uiso 1 1 calc R U . . .
H9B H 0.8590 0.8691 0.2610 0.036 Uiso 1 1 calc R U . . .
H9C H 0.7692 0.8567 0.3082 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9888(2) 0.7784(3) 0.36151(12) 0.0249(6) Uani 1 1 d . . . . .
H10A H 1.0451 0.7085 0.3839 0.037 Uiso 1 1 calc R U . . .
H10B H 0.9478 0.8358 0.3889 0.037 Uiso 1 1 calc R U . . .
H10C H 1.0317 0.8479 0.3390 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9624(2) 0.5949(3) 0.27753(12) 0.0242(6) Uani 1 1 d . . . . .
H11A H 1.0172 0.5251 0.3010 0.036 Uiso 1 1 calc R U . . .
H11B H 1.0070 0.6616 0.2548 0.036 Uiso 1 1 calc R U . . .
H11C H 0.9043 0.5376 0.2504 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3845(2) 0.5967(3) 0.37306(11) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.2988(2) 0.4845(3) 0.36451(11) 0.0186(5) Uani 1 1 d . . . . .
H13 H 0.2458 0.4643 0.3292 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3058(2) 0.4075(3) 0.41775(10) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.4150(2) 0.7096(3) 0.32797(11) 0.0191(5) Uani 1 1 d . . . . .
C16 C 0.2985(2) 0.7727(3) 0.29422(12) 0.0286(6) Uani 1 1 d . . . . .
H16A H 0.3163 0.8476 0.2654 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2528 0.8202 0.3222 0.043 Uiso 1 1 calc R U . . .
H16C H 0.2520 0.6904 0.2736 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4883(2) 0.8416(3) 0.35769(11) 0.0208(6) Uani 1 1 d . . . . .
H17A H 0.4943 0.9207 0.3284 0.031 Uiso 1 1 calc R U . . .
H17B H 0.5678 0.8061 0.3740 0.031 Uiso 1 1 calc R U . . .
H17C H 0.4494 0.8823 0.3896 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4836(2) 0.6285(3) 0.28477(11) 0.0264(6) Uani 1 1 d . . . . .
H18A H 0.4994 0.6989 0.2539 0.040 Uiso 1 1 calc R U . . .
H18B H 0.4364 0.5437 0.2666 0.040 Uiso 1 1 calc R U . . .
H18C H 0.5588 0.5908 0.3061 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2404(2) 0.2723(3) 0.43754(11) 0.0189(5) Uani 1 1 d . . . . .
C20 C 0.1213(2) 0.3250(3) 0.45429(12) 0.0279(6) Uani 1 1 d . . . . .
H20A H 0.0775 0.2377 0.4659 0.042 Uiso 1 1 calc R U . . .
H20B H 0.0746 0.3748 0.4203 0.042 Uiso 1 1 calc R U . . .
H20C H 0.1361 0.3959 0.4874 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2165(3) 0.1579(3) 0.38666(13) 0.0307(7) Uani 1 1 d . . . . .
H21A H 0.1768 0.0691 0.3999 0.046 Uiso 1 1 calc R U . . .
H21B H 0.2918 0.1276 0.3745 0.046 Uiso 1 1 calc R U . . .
H21C H 0.1656 0.2042 0.3531 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3187(2) 0.2026(3) 0.49236(11) 0.0181(5) Uani 1 1 d . . . . .
H22A H 0.3790 0.1340 0.4801 0.022 Uiso 1 1 calc R U . . .
H22B H 0.2697 0.1458 0.5169 0.022 Uiso 1 1 calc R U . . .
Ga1 Ga 0.60583(2) 0.62409(3) 0.46435(2) 0.01365(9) Uani 1 1 d . . . . .
N1 N 0.70674(17) 0.5293(2) 0.41533(8) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.75456(18) 0.6483(2) 0.38741(9) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.39098(17) 0.4715(2) 0.45704(8) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.44104(17) 0.5893(2) 0.42984(9) 0.0150(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.370(3) . ?
C1 C2 1.376(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.399(3) . ?
C3 N2 1.327(3) . ?
C3 C8 1.513(3) . ?
C4 C5 1.521(3) . ?
C4 C7 1.525(3) . ?
C4 C6 1.539(4) . ?
C8 C10 1.530(3) . ?
C8 C9 1.534(3) . ?
C8 C11 1.534(3) . ?
C12 N4 1.362(3) . ?
C12 C13 1.388(3) . ?
C12 C15 1.517(3) . ?
C13 C14 1.389(3) . ?
C14 N3 1.346(3) . ?
C14 C19 1.519(3) . ?
C15 C18 1.532(4) . ?
C15 C17 1.537(3) . ?
C15 C16 1.538(4) . ?
C19 C21 1.538(3) . ?
C19 C20 1.539(4) . ?
C19 C22 1.554(3) . ?
C22 Ga1 1.957(2) 3_666 ?
Ga1 N1 1.9197(19) . ?
Ga1 N4 1.950(2) . ?
Ga1 C22 1.957(2) 3_666 ?
Ga1 N3 1.9848(19) 3_666 ?
N1 N2 1.389(3) . ?
N3 N4 1.384(3) . ?
N3 Ga1 1.9848(19) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.8(2) . . ?
N1 C1 C4 123.9(2) . . ?
C2 C1 C4 129.2(2) . . ?
C1 C2 C3 106.9(2) . . ?
N2 C3 C2 110.1(2) . . ?
N2 C3 C8 119.9(2) . . ?
C2 C3 C8 130.0(2) . . ?
C1 C4 C5 110.5(2) . . ?
C1 C4 C7 108.9(2) . . ?
C5 C4 C7 109.1(2) . . ?
C1 C4 C6 109.3(2) . . ?
C5 C4 C6 109.8(2) . . ?
C7 C4 C6 109.2(2) . . ?
C3 C8 C10 109.3(2) . . ?
C3 C8 C9 109.2(2) . . ?
C10 C8 C9 109.4(2) . . ?
C3 C8 C11 110.2(2) . . ?
C10 C8 C11 109.5(2) . . ?
C9 C8 C11 109.3(2) . . ?
N4 C12 C13 108.8(2) . . ?
N4 C12 C15 123.8(2) . . ?
C13 C12 C15 127.4(2) . . ?
C12 C13 C14 106.5(2) . . ?
N3 C14 C13 108.5(2) . . ?
N3 C14 C19 118.2(2) . . ?
C13 C14 C19 133.3(2) . . ?
C12 C15 C18 108.7(2) . . ?
C12 C15 C17 111.6(2) . . ?
C18 C15 C17 110.3(2) . . ?
C12 C15 C16 108.2(2) . . ?
C18 C15 C16 109.6(2) . . ?
C17 C15 C16 108.4(2) . . ?
C14 C19 C21 109.5(2) . . ?
C14 C19 C20 109.1(2) . . ?
C21 C19 C20 109.1(2) . . ?
C14 C19 C22 107.86(19) . . ?
C21 C19 C22 111.3(2) . . ?
C20 C19 C22 110.0(2) . . ?
C19 C22 Ga1 104.53(16) . 3_666 ?
N1 Ga1 N4 108.72(8) . . ?
N1 Ga1 C22 112.57(9) . 3_666 ?
N4 Ga1 C22 130.72(9) . 3_666 ?
N1 Ga1 N3 114.34(8) . 3_666 ?
N4 Ga1 N3 100.56(8) . 3_666 ?
C22 Ga1 N3 86.04(9) 3_666 3_666 ?
C1 N1 N2 109.66(19) . . ?
C1 N1 Ga1 145.96(17) . . ?
N2 N1 Ga1 104.33(14) . . ?
C3 N2 N1 106.59(19) . . ?
C14 N3 N4 108.92(19) . . ?
C14 N3 Ga1 109.70(15) . 3_666 ?
N4 N3 Ga1 141.16(15) . 3_666 ?
C12 N4 N3 107.29(19) . . ?
C12 N4 Ga1 131.83(16) . . ?
N3 N4 Ga1 112.09(14) . . ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.086



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

data_3_mo_fk150_0m
_database_code_depnum_ccdc_archive 'CCDC 2358936'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Al4 N18'
_chemical_formula_weight         1009.15

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   13.5515(8)
_cell_length_b                   17.0956(11)
_cell_length_c                   22.4553(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5202.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      2.382
_cell_measurement_theta_max      30.39

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   0.6941
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37775
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8255
_reflns_number_gt                7554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0592P)²+1.0487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8255
_refine_ls_number_parameters     381
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 1.01889(17) 0.45859(13) 0.0160(6) Uani 1 2 d S T P . .
C2 C 0.5000 1.09046(17) 0.42906(15) 0.0186(6) Uani 1 2 d S T P . .
H2 H 0.5000 1.0986 0.3872 0.022 Uiso 1 2 calc R U P . .
C3 C 0.5000 1.14736(17) 0.47271(14) 0.0158(6) Uani 1 2 d S T P . .
C4 C 0.5000 0.94094(17) 0.42819(15) 0.0208(6) Uani 1 2 d S T P . .
H4A H 0.5433 0.9430 0.3933 0.031 Uiso 0.5 1 calc R U P . .
H4B H 0.4327 0.9280 0.4155 0.031 Uiso 0.5 1 calc R U P . .
H4C H 0.5239 0.9009 0.4558 0.031 Uiso 0.5 1 calc R U P . .
C5 C 0.5000 1.23416(17) 0.46692(15) 0.0209(6) Uani 1 2 d S T P . .
H5A H 0.4363 1.2549 0.4802 0.031 Uiso 0.5 1 calc R U P . .
H5B H 0.5109 1.2485 0.4252 0.031 Uiso 0.5 1 calc R U P . .
H5C H 0.5528 1.2562 0.4916 0.031 Uiso 0.5 1 calc R U P . .
C6 C 0.30522(15) 0.99123(12) 0.65575(9) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.25299(18) 1.05602(12) 0.67692(11) 0.0194(4) Uani 1 1 d . . . . .
H7 H 0.1910 1.0554 0.6966 0.023 Uiso 1 1 calc R U . . .
C8 C 0.30926(16) 1.12105(12) 0.66358(10) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.27005(17) 0.90849(12) 0.66101(11) 0.0205(4) Uani 1 1 d . . . . .
H9A H 0.3267 0.8738 0.6670 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2354 0.8935 0.6245 0.031 Uiso 1 1 calc R U . . .
H9C H 0.2250 0.9040 0.6950 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2864(2) 1.20492(13) 0.67631(12) 0.0245(5) Uani 1 1 d . . . . .
H10A H 0.3404 1.2281 0.6993 0.037 Uiso 1 1 calc R U . . .
H10B H 0.2250 1.2083 0.6993 0.037 Uiso 1 1 calc R U . . .
H10C H 0.2787 1.2334 0.6387 0.037 Uiso 1 1 calc R U . . .
C11 C 0.68590(16) 0.78842(12) 0.51064(10) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.73927(17) 0.85332(13) 0.49314(10) 0.0181(4) Uani 1 1 d . . . . .
H12 H 0.7978 0.8538 0.4698 0.022 Uiso 1 1 calc R U . . .
C13 C 0.68994(16) 0.91795(12) 0.51663(10) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.70598(18) 0.70378(13) 0.49774(11) 0.0216(5) Uani 1 1 d . . . . .
H14A H 0.7119 0.6750 0.5353 0.032 Uiso 1 1 calc R U . . .
H14B H 0.7676 0.6991 0.4752 0.032 Uiso 1 1 calc R U . . .
H14C H 0.6515 0.6820 0.4743 0.032 Uiso 1 1 calc R U . . .
C15 C 0.72461(17) 1.00102(13) 0.51018(12) 0.0216(5) Uani 1 1 d . . . . .
H15A H 0.6725 1.0367 0.5235 0.032 Uiso 1 1 calc R U . . .
H15B H 0.7402 1.0115 0.4683 0.032 Uiso 1 1 calc R U . . .
H15C H 0.7838 1.0090 0.5345 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5000 0.76809(17) 0.70873(14) 0.0151(6) Uani 1 2 d S T P . .
C17 C 0.5000 0.82697(18) 0.75119(14) 0.0168(6) Uani 1 2 d S T P . .
H17 H 0.5000 0.8207 0.7932 0.020 Uiso 1 2 calc R U P . .
C18 C 0.5000 0.89734(17) 0.71975(14) 0.0155(6) Uani 1 2 d S T P . .
C19 C 0.5000 0.68193(18) 0.71937(15) 0.0194(6) Uani 1 2 d S T P . .
H19A H 0.4638 0.6557 0.6873 0.029 Uiso 0.5 1 calc R U P . .
H19B H 0.4681 0.6707 0.7576 0.029 Uiso 0.5 1 calc R U P . .
H19C H 0.5681 0.6627 0.7202 0.029 Uiso 0.5 1 calc R U P . .
C20 C 0.5000 0.97723(19) 0.74826(14) 0.0209(7) Uani 1 2 d S T P . .
H20A H 0.4319 0.9959 0.7522 0.031 Uiso 0.5 1 calc R U P . .
H20B H 0.5376 1.0137 0.7233 0.031 Uiso 0.5 1 calc R U P . .
H20C H 0.5305 0.9740 0.7878 0.031 Uiso 0.5 1 calc R U P . .
C21 C 0.5000 1.26535(18) 0.61397(16) 0.0211(7) Uani 1 2 d DS T P . .
H21A H 0.5000 1.282(2) 0.6551(12) 0.032 Uiso 1 2 d DS U P . .
H21B H 0.4403(14) 1.2879(16) 0.5961(13) 0.032 Uiso 1 1 d D U . . .
C22 C 0.5000 0.64498(18) 0.56986(16) 0.0214(7) Uani 1 2 d S T P . .
H22A H 0.559(2) 0.6227(17) 0.5903(15) 0.032 Uiso 1 1 d . U . . .
H22B H 0.5000 0.634(2) 0.526(2) 0.032 Uiso 1 2 d S U P . .
C23 C 0.5000 0.57864(18) 0.30007(14) 0.0164(6) Uani 1 2 d S T P . .
C24 C 0.5000 0.65907(18) 0.30055(15) 0.0176(6) Uani 1 2 d S T P . .
H24 H 0.5000 0.6933 0.2672 0.021 Uiso 1 2 calc R U P . .
C25 C 0.5000 0.67938(17) 0.36115(15) 0.0168(6) Uani 1 2 d S T P . .
C26 C 0.5000 0.5230(2) 0.24826(15) 0.0223(6) Uani 1 2 d S T P . .
H26A H 0.4333 0.5021 0.2425 0.033 Uiso 0.5 1 calc R U P . .
H26B H 0.5457 0.4799 0.2563 0.033 Uiso 0.5 1 calc R U P . .
H26C H 0.5209 0.5507 0.2122 0.033 Uiso 0.5 1 calc R U P . .
C27 C 0.5000 0.75927(17) 0.38791(18) 0.0231(7) Uani 1 2 d S T P . .
H27A H 0.4551 0.7931 0.3654 0.035 Uiso 0.5 1 calc R U P . .
H27B H 0.5669 0.7810 0.3864 0.035 Uiso 0.5 1 calc R U P . .
H27C H 0.4780 0.7562 0.4294 0.035 Uiso 0.5 1 calc R U P . .
C28 C 0.29338(16) 0.30270(13) 0.33867(10) 0.0168(4) Uani 1 1 d . . . . .
C29 C 0.23506(17) 0.36920(13) 0.32709(10) 0.0182(4) Uani 1 1 d . . . . .
H29 H 0.1690 0.3703 0.3130 0.022 Uiso 1 1 calc R U . . .
C30 C 0.29417(17) 0.43238(13) 0.34055(10) 0.0167(4) Uani 1 1 d . . . . .
C31 C 0.26814(19) 0.21747(13) 0.33232(11) 0.0225(5) Uani 1 1 d . . . . .
H31A H 0.3147 0.1861 0.3557 0.034 Uiso 1 1 calc R U . . .
H31B H 0.2724 0.2024 0.2903 0.034 Uiso 1 1 calc R U . . .
H31C H 0.2009 0.2084 0.3468 0.034 Uiso 1 1 calc R U . . .
C32 C 0.26912(18) 0.51772(13) 0.33801(12) 0.0221(5) Uani 1 1 d . . . . .
H32A H 0.3053 0.5456 0.3693 0.033 Uiso 1 1 calc R U . . .
H32B H 0.1980 0.5246 0.3441 0.033 Uiso 1 1 calc R U . . .
H32C H 0.2876 0.5388 0.2990 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5000 0.45090(18) 0.47705(15) 0.0197(6) Uani 1 2 d S T P . .
H33A H 0.5677 0.4574 0.4916 0.030 Uiso 0.5 1 calc R U P . .
H33B H 0.4732 0.4012 0.4916 0.030 Uiso 0.5 1 calc R U P . .
H33C H 0.4591 0.4941 0.4916 0.030 Uiso 0.5 1 calc R U P . .
N1 N 0.5000 1.11121(13) 0.52638(11) 0.0130(5) Uani 1 2 d S T P . .
N2 N 0.5000 1.03063(13) 0.51791(11) 0.0131(5) Uani 1 2 d S T P . .
N3 N 0.39227(14) 1.09702(10) 0.63567(8) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.39000(13) 1.01598(9) 0.63033(8) 0.0135(3) Uani 1 1 d . . . . .
N5 N 0.60845(12) 0.89391(9) 0.54640(8) 0.0126(3) Uani 1 1 d . . . . .
N6 N 0.60665(13) 0.81278(9) 0.54269(8) 0.0134(3) Uani 1 1 d . . . . .
N7 N 0.5000 0.88265(14) 0.66043(11) 0.0134(5) Uani 1 2 d S T P . .
N8 N 0.5000 0.80160(13) 0.65431(11) 0.0132(5) Uani 1 2 d S T P . .
N9 N 0.5000 0.61609(14) 0.39572(13) 0.0168(5) Uani 1 2 d S T P . .
N10 N 0.5000 0.55244(14) 0.35716(12) 0.0154(5) Uani 1 2 d S T P . .
N11 N 0.38382(13) 0.40462(10) 0.35816(9) 0.0153(3) Uani 1 1 d . . . . .
N12 N 0.38268(14) 0.32364(10) 0.35752(9) 0.0170(4) Uani 1 1 d . . . . .
Al1 Al 0.5000 1.15237(5) 0.60376(4) 0.01321(18) Uani 1 2 d S T P . .
Al2 Al 0.5000 0.95504(5) 0.58838(4) 0.01145(17) Uani 1 2 d S T P . .
Al3 Al 0.5000 0.75795(5) 0.57690(4) 0.01336(18) Uani 1 2 d S T P . .
Al4 Al 0.5000 0.45090(5) 0.39013(4) 0.01431(18) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.347(4) . ?
C1 C2 1.392(4) . ?
C1 C4 1.497(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.354(4) . ?
C3 C5 1.490(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N4 1.351(3) . ?
C6 C7 1.398(3) . ?
C6 C9 1.497(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 N3 1.352(3) . ?
C8 C10 1.494(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N6 1.358(3) . ?
C11 C12 1.382(3) . ?
C11 C14 1.501(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 N5 1.355(3) . ?
C13 C15 1.503(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N8 1.350(4) . ?
C16 C17 1.386(4) . ?
C16 C19 1.492(4) . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 N7 1.356(4) . ?
C18 C20 1.508(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Al1 1.945(3) . ?
C21 H21A 0.97(2) . ?
C21 H21B 0.982(18) . ?
C22 Al3 1.938(3) . ?
C22 H22A 1.00(3) . ?
C22 H22B 1.01(5) . ?
C23 N10 1.358(4) . ?
C23 C24 1.375(4) . ?
C23 C26 1.503(4) . ?
C24 C25 1.404(5) . ?
C24 H24 0.9500 . ?
C25 N9 1.332(4) . ?
C25 C27 1.492(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N12 1.331(3) . ?
C28 C29 1.409(3) . ?
C28 C31 1.504(3) . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 N11 1.363(3) . ?
C30 C32 1.499(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Al4 1.952(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 N2 1.391(3) . ?
N1 Al1 1.875(3) . ?
N2 Al2 2.043(3) . ?
N3 N4 1.391(2) . ?
N3 Al1 1.8816(19) . ?
N4 Al2 2.0483(18) . ?
N5 N6 1.390(2) . ?
N5 Al2 2.0348(18) . ?
N6 Al3 1.8861(18) . ?
N7 N8 1.392(3) . ?
N7 Al2 2.037(3) . ?
N8 Al3 1.892(3) . ?
N9 N10 1.391(3) . ?
N10 Al4 1.887(3) . ?
N11 N12 1.385(2) . ?
N11 Al4 1.9026(18) . ?
Al1 N3 1.8816(19) 3_655 ?
Al2 N5 2.0348(18) 3_655 ?
Al2 N4 2.0483(18) 3_655 ?
Al3 N6 1.8861(18) 3_655 ?
Al4 N11 1.9027(18) 3_655 ?

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
N2 C1 C2 109.9(3) . . ?
N2 C1 C4 125.7(3) . . ?
C2 C1 C4 124.4(3) . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N1 C3 C2 108.1(3) . . ?
N1 C3 C5 122.2(3) . . ?
C2 C3 C5 129.8(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 109.03(18) . . ?
N4 C6 C9 126.86(19) . . ?
C7 C6 C9 124.1(2) . . ?
C8 C7 C6 106.5(2) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
N3 C8 C7 108.39(19) . . ?
N3 C8 C10 123.6(2) . . ?
C7 C8 C10 128.0(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 C12 108.57(18) . . ?
N6 C11 C14 122.77(19) . . ?
C12 C11 C14 128.7(2) . . ?
C11 C12 C13 106.1(2) . . ?
C11 C12 H12 126.9 . . ?
C13 C12 H12 126.9 . . ?
N5 C13 C12 109.69(18) . . ?
N5 C13 C15 126.10(19) . . ?
C12 C13 C15 124.2(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C16 C17 108.3(3) . . ?
N8 C16 C19 124.3(3) . . ?
C17 C16 C19 127.3(3) . . ?
C16 C17 C18 106.1(3) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N7 C18 C17 109.7(3) . . ?
N7 C18 C20 125.8(3) . . ?
C17 C18 C20 124.5(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al1 C21 H21A 114(3) . . ?
Al1 C21 H21B 109.9(17) . . ?
H21A C21 H21B 106(2) . . ?
Al3 C22 H22A 109.9(17) . . ?
Al3 C22 H22B 106(2) . . ?
H22A C22 H22B 112(2) . . ?
N10 C23 C24 108.8(3) . . ?
N10 C23 C26 121.5(3) . . ?
C24 C23 C26 129.7(3) . . ?
C23 C24 C25 104.8(3) . . ?
C23 C24 H24 127.6 . . ?
C25 C24 H24 127.6 . . ?
N9 C25 C24 111.4(3) . . ?
N9 C25 C27 120.6(3) . . ?
C24 C25 C27 128.1(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N12 C28 C29 110.59(19) . . ?
N12 C28 C31 119.8(2) . . ?
C29 C28 C31 129.6(2) . . ?
C30 C29 C28 105.4(2) . . ?
C30 C29 H29 127.3 . . ?
C28 C29 H29 127.3 . . ?
N11 C30 C29 107.99(19) . . ?
N11 C30 C32 123.5(2) . . ?
C29 C30 C32 128.5(2) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Al4 C33 H33A 109.5 . . ?
Al4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 N1 N2 109.3(2) . . ?
C3 N1 Al1 130.8(2) . . ?
N2 N1 Al1 119.91(19) . . ?
C1 N2 N1 106.4(2) . . ?
C1 N2 Al2 132.2(2) . . ?
N1 N2 Al2 121.37(19) . . ?
C8 N3 N4 108.92(16) . . ?
C8 N3 Al1 132.03(14) . . ?
N4 N3 Al1 119.03(13) . . ?
C6 N4 N3 107.12(16) . . ?
C6 N4 Al2 130.84(13) . . ?
N3 N4 Al2 122.02(13) . . ?
C13 N5 N6 106.71(16) . . ?
C13 N5 Al2 131.41(14) . . ?
N6 N5 Al2 121.85(13) . . ?
C11 N6 N5 108.89(16) . . ?
C11 N6 Al3 132.02(14) . . ?
N5 N6 Al3 119.01(13) . . ?
C18 N7 N8 106.3(2) . . ?
C18 N7 Al2 131.9(2) . . ?
N8 N7 Al2 121.74(19) . . ?
C16 N8 N7 109.4(2) . . ?
C16 N8 Al3 131.7(2) . . ?
N7 N8 Al3 118.90(19) . . ?
C25 N9 N10 105.8(3) . . ?
C23 N10 N9 109.3(2) . . ?
C23 N10 Al4 132.4(2) . . ?
N9 N10 Al4 118.4(2) . . ?
C30 N11 N12 109.58(17) . . ?
C30 N11 Al4 134.61(14) . . ?
N12 N11 Al4 115.41(13) . . ?
C28 N12 N11 106.41(17) . . ?
N1 Al1 N3 99.46(8) . . ?
N1 Al1 N3 99.46(8) . 3_655 ?
N3 Al1 N3 101.78(12) . 3_655 ?
N1 Al1 C21 118.82(14) . . ?
N3 Al1 C21 117.03(8) . . ?
N3 Al1 C21 117.03(8) 3_655 . ?
N5 Al2 N5 92.48(10) 3_655 . ?
N5 Al2 N7 93.21(7) 3_655 . ?
N5 Al2 N7 93.21(7) . . ?
N5 Al2 N2 88.06(8) 3_655 . ?
N5 Al2 N2 88.06(8) . . ?
N7 Al2 N2 178.17(11) . . ?
N5 Al2 N4 87.06(6) 3_655 . ?
N5 Al2 N4 179.54(9) . . ?
N7 Al2 N4 86.77(7) . . ?
N2 Al2 N4 91.98(7) . . ?
N5 Al2 N4 179.53(9) 3_655 3_655 ?
N5 Al2 N4 87.06(6) . 3_655 ?
N7 Al2 N4 86.77(7) . 3_655 ?
N2 Al2 N4 91.98(7) . 3_655 ?
N4 Al2 N4 93.40(10) . 3_655 ?
N6 Al3 N6 100.04(11) . 3_655 ?
N6 Al3 N8 100.27(8) . . ?
N6 Al3 N8 100.27(8) 3_655 . ?
N6 Al3 C22 117.52(8) . . ?
N6 Al3 C22 117.52(8) 3_655 . ?
N8 Al3 C22 117.92(14) . . ?
N10 Al4 N11 103.56(7) . . ?
N10 Al4 N11 103.56(7) . 3_655 ?
N11 Al4 N11 111.68(12) . 3_655 ?
N10 Al4 C33 113.11(13) . . ?
N11 Al4 C33 112.16(8) . . ?
N11 Al4 C33 112.17(8) 3_655 . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.057



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

data_4a_mo_PR10_0m
_database_code_depnum_ccdc_archive 'CCDC 2358937'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H61 Al N8'
_chemical_formula_weight         632.90

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

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

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

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

_cell_length_a                   10.0806(6)
_cell_length_b                   18.8650(11)
_cell_length_c                   21.4540(13)
_cell_angle_alpha                70.659(2)
_cell_angle_beta                 85.157(2)
_cell_angle_gamma                83.751(2)
_cell_volume                     3821.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.187
_cell_measurement_theta_max      24.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   0.6607
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55907
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13486
_reflns_number_gt                9576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0500P)²+1.0263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13486
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9249(2) 1.05039(11) 0.19971(9) 0.0230(4) Uani 1 1 d . . . . .
C2 C 1.0557(2) 1.02678(11) 0.18886(10) 0.0279(5) Uani 1 1 d . . . . .
H2 H 1.1281 1.0575 0.1732 0.034 Uiso 1 1 calc R U . . .
C3 C 1.06129(19) 0.94818(11) 0.20544(9) 0.0238(5) Uani 1 1 d . . . . .
C4 C 1.1808(2) 0.89327(11) 0.20447(10) 0.0282(5) Uani 1 1 d . . . . .
H4 H 1.1475 0.8437 0.2089 0.034 Uiso 1 1 calc R U . . .
C5 C 1.2663(2) 0.88155(13) 0.26272(12) 0.0419(6) Uani 1 1 d . . . . .
H5A H 1.3356 0.8402 0.2650 0.063 Uiso 1 1 calc R U . . .
H5B H 1.2100 0.8690 0.3038 0.063 Uiso 1 1 calc R U . . .
H5C H 1.3084 0.9279 0.2569 0.063 Uiso 1 1 calc R U . . .
C6 C 1.2628(3) 0.91887(14) 0.13892(13) 0.0566(8) Uani 1 1 d . . . . .
H6A H 1.2054 0.9260 0.1023 0.085 Uiso 1 1 calc R U . . .
H6B H 1.3362 0.8805 0.1384 0.085 Uiso 1 1 calc R U . . .
H6C H 1.2993 0.9666 0.1341 0.085 Uiso 1 1 calc R U . . .
C7 C 0.8611(2) 1.12853(11) 0.19039(10) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.7663 1.1248 0.2082 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8611(2) 1.17516(12) 0.11670(11) 0.0394(6) Uani 1 1 d . . . . .
H8A H 0.9532 1.1778 0.0980 0.059 Uiso 1 1 calc R U . . .
H8B H 0.8201 1.2262 0.1115 0.059 Uiso 1 1 calc R U . . .
H8C H 0.8099 1.1513 0.0935 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9327(2) 1.16648(12) 0.22851(12) 0.0371(6) Uani 1 1 d . . . . .
H9A H 1.0254 1.1716 0.2110 0.056 Uiso 1 1 calc R U . . .
H9B H 0.9315 1.1358 0.2754 0.056 Uiso 1 1 calc R U . . .
H9C H 0.8874 1.2165 0.2238 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4602(2) 1.12697(11) 0.13904(10) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.3804(2) 1.12525(11) 0.19597(10) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.3011 1.1566 0.1986 0.034 Uiso 1 1 calc R U . . .
C12 C 0.43922(19) 1.06939(10) 0.24731(10) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.4406(2) 1.17783(12) 0.06902(10) 0.0320(5) Uani 1 1 d . . . . .
H13 H 0.4960 1.1549 0.0386 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4868(3) 1.25581(14) 0.05819(12) 0.0501(7) Uani 1 1 d . . . . .
H14A H 0.4757 1.2873 0.0121 0.075 Uiso 1 1 calc R U . . .
H14B H 0.5812 1.2507 0.0681 0.075 Uiso 1 1 calc R U . . .
H14C H 0.4332 1.2794 0.0875 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2957(2) 1.18556(14) 0.05175(11) 0.0446(6) Uani 1 1 d . . . . .
H15A H 0.2867 1.2171 0.0055 0.067 Uiso 1 1 calc R U . . .
H15B H 0.2399 1.2090 0.0805 0.067 Uiso 1 1 calc R U . . .
H15C H 0.2669 1.1355 0.0582 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3992(2) 1.04400(11) 0.31963(10) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.4380 0.9909 0.3397 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4538(2) 1.09244(12) 0.35376(11) 0.0360(5) Uani 1 1 d . . . . .
H17A H 0.5508 1.0924 0.3451 0.054 Uiso 1 1 calc R U . . .
H17B H 0.4335 1.0721 0.4015 0.054 Uiso 1 1 calc R U . . .
H17C H 0.4125 1.1442 0.3367 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2479(2) 1.04545(13) 0.33104(11) 0.0373(6) Uani 1 1 d . . . . .
H18A H 0.2079 1.0971 0.3115 0.056 Uiso 1 1 calc R U . . .
H18B H 0.2248 1.0277 0.3787 0.056 Uiso 1 1 calc R U . . .
H18C H 0.2137 1.0125 0.3103 0.056 Uiso 1 1 calc R U . . .
C19 C 0.61439(19) 0.77244(11) 0.20856(10) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.6698(2) 0.80956(12) 0.14670(10) 0.0284(5) Uani 1 1 d . . . . .
H20 H 0.6860 0.7904 0.1107 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6974(2) 0.87978(11) 0.14685(10) 0.0255(5) Uani 1 1 d . . . . .
C22 C 0.5581(2) 0.69718(11) 0.23647(10) 0.0269(5) Uani 1 1 d . . . . .
H22 H 0.6267 0.6586 0.2279 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4342(2) 0.69716(12) 0.20037(11) 0.0346(5) Uani 1 1 d . . . . .
H23A H 0.4566 0.7113 0.1527 0.052 Uiso 1 1 calc R U . . .
H23B H 0.3641 0.7335 0.2089 0.052 Uiso 1 1 calc R U . . .
H23C H 0.4022 0.6467 0.2162 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5281(2) 0.67474(11) 0.31083(10) 0.0299(5) Uani 1 1 d . . . . .
H24A H 0.4537 0.7082 0.3203 0.045 Uiso 1 1 calc R U . . .
H24B H 0.6074 0.6790 0.3324 0.045 Uiso 1 1 calc R U . . .
H24C H 0.5040 0.6226 0.3277 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7508(2) 0.94408(12) 0.09130(10) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.7717 0.9833 0.1101 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6428(2) 0.97878(14) 0.04163(11) 0.0420(6) Uani 1 1 d . . . . .
H26A H 0.6751 1.0226 0.0066 0.063 Uiso 1 1 calc R U . . .
H26B H 0.5623 0.9946 0.0642 0.063 Uiso 1 1 calc R U . . .
H26C H 0.6218 0.9414 0.0222 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8791(2) 0.91826(13) 0.05912(11) 0.0417(6) Uani 1 1 d . . . . .
H27A H 0.8615 0.8782 0.0420 0.063 Uiso 1 1 calc R U . . .
H27B H 0.9473 0.8990 0.0920 0.063 Uiso 1 1 calc R U . . .
H27C H 0.9109 0.9609 0.0226 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5347(2) 0.84151(11) 0.41752(10) 0.0248(5) Uani 1 1 d . . . . .
C29 C 0.6042(2) 0.88429(11) 0.44386(10) 0.0260(5) Uani 1 1 d . . . . .
H29 H 0.5983 0.8842 0.4883 0.031 Uiso 1 1 calc R U . . .
C30 C 0.68303(19) 0.92661(10) 0.39235(9) 0.0224(4) Uani 1 1 d . . . . .
C31 C 0.4359(2) 0.78493(12) 0.45178(10) 0.0307(5) Uani 1 1 d . . . . .
H31 H 0.4118 0.7612 0.4194 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4976(3) 0.72308(13) 0.50991(12) 0.0444(6) Uani 1 1 d . . . . .
H32A H 0.4300 0.6888 0.5335 0.067 Uiso 1 1 calc R U . . .
H32B H 0.5304 0.7457 0.5401 0.067 Uiso 1 1 calc R U . . .
H32C H 0.5721 0.6949 0.4936 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3084(2) 0.82355(14) 0.47389(12) 0.0451(6) Uani 1 1 d . . . . .
H33A H 0.2688 0.8616 0.4353 0.068 Uiso 1 1 calc R U . . .
H33B H 0.3298 0.8479 0.5053 0.068 Uiso 1 1 calc R U . . .
H33C H 0.2447 0.7859 0.4953 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7823(2) 0.98079(11) 0.39182(10) 0.0277(5) Uani 1 1 d . . . . .
H34 H 0.7681 1.0266 0.3520 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9259(2) 0.94719(12) 0.38674(11) 0.0326(5) Uani 1 1 d . . . . .
H35A H 0.9406 0.9346 0.3458 0.049 Uiso 1 1 calc R U . . .
H35B H 0.9416 0.9014 0.4247 0.049 Uiso 1 1 calc R U . . .
H35C H 0.9877 0.9840 0.3865 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7592(2) 1.00551(12) 0.45330(10) 0.0342(5) Uani 1 1 d . . . . .
H36A H 0.8219 1.0426 0.4511 0.051 Uiso 1 1 calc R U . . .
H36B H 0.7735 0.9616 0.4930 0.051 Uiso 1 1 calc R U . . .
H36C H 0.6674 1.0282 0.4552 0.051 Uiso 1 1 calc R U . . .
C37 C 1.0187(2) 0.30300(11) 0.34209(10) 0.0239(5) Uani 1 1 d . . . . .
C38 C 1.0906(2) 0.31094(11) 0.28162(10) 0.0262(5) Uani 1 1 d . . . . .
H38 H 1.1645 0.2788 0.2735 0.031 Uiso 1 1 calc R U . . .
C39 C 1.03261(19) 0.37470(11) 0.23632(10) 0.0228(4) Uani 1 1 d . . . . .
C40 C 1.0664(2) 0.41140(12) 0.16419(10) 0.0281(5) Uani 1 1 d . . . . .
H40 H 1.0393 0.4666 0.1528 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9913(2) 0.38082(14) 0.12139(11) 0.0396(6) Uani 1 1 d . . . . .
H41A H 1.0073 0.4102 0.0747 0.059 Uiso 1 1 calc R U . . .
H41B H 0.8954 0.3848 0.1333 0.059 Uiso 1 1 calc R U . . .
H41C H 1.0228 0.3278 0.1286 0.059 Uiso 1 1 calc R U . . .
C42 C 1.2161(2) 0.40157(16) 0.14876(11) 0.0470(7) Uani 1 1 d . . . . .
H42A H 1.2368 0.4305 0.1024 0.071 Uiso 1 1 calc R U . . .
H42B H 1.2438 0.3481 0.1563 0.071 Uiso 1 1 calc R U . . .
H42C H 1.2640 0.4198 0.1776 0.071 Uiso 1 1 calc R U . . .
C43 C 1.0371(2) 0.24392(11) 0.40857(10) 0.0282(5) Uani 1 1 d . . . . .
H43 H 0.9758 0.2602 0.4414 0.034 Uiso 1 1 calc R U . . .
C44 C 1.1783(2) 0.23711(14) 0.43048(12) 0.0489(7) Uani 1 1 d . . . . .
H44A H 1.2410 0.2212 0.3992 0.073 Uiso 1 1 calc R U . . .
H44B H 1.1854 0.1997 0.4747 0.073 Uiso 1 1 calc R U . . .
H44C H 1.1997 0.2861 0.4317 0.073 Uiso 1 1 calc R U . . .
C45 C 0.9986(2) 0.16788(12) 0.40987(11) 0.0363(6) Uani 1 1 d . . . . .
H45A H 0.9066 0.1732 0.3963 0.054 Uiso 1 1 calc R U . . .
H45B H 1.0051 0.1320 0.4548 0.054 Uiso 1 1 calc R U . . .
H45C H 1.0591 0.1494 0.3794 0.054 Uiso 1 1 calc R U . . .
C46 C 0.88811(19) 0.63287(11) 0.34173(10) 0.0240(5) Uani 1 1 d . . . . .
C47 C 0.85070(19) 0.57913(11) 0.40068(10) 0.0242(5) Uani 1 1 d . . . . .
H47 H 0.8510 0.5827 0.4438 0.029 Uiso 1 1 calc R U . . .
C48 C 0.81257(18) 0.51887(11) 0.38452(9) 0.0219(4) Uani 1 1 d . . . . .
C49 C 0.9428(2) 0.70770(11) 0.32803(10) 0.0286(5) Uani 1 1 d . . . . .
H49 H 0.9118 0.7421 0.2843 0.034 Uiso 1 1 calc R U . . .
C50 C 1.0957(2) 0.69802(12) 0.32389(11) 0.0348(5) Uani 1 1 d . . . . .
H50A H 1.1264 0.6790 0.2873 0.052 Uiso 1 1 calc R U . . .
H50B H 1.1276 0.6620 0.3655 0.052 Uiso 1 1 calc R U . . .
H50C H 1.1309 0.7468 0.3162 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8922(2) 0.74299(12) 0.38084(11) 0.0373(6) Uani 1 1 d . . . . .
H51A H 0.9242 0.7932 0.3692 0.056 Uiso 1 1 calc R U . . .
H51B H 0.9257 0.7112 0.4236 0.056 Uiso 1 1 calc R U . . .
H51C H 0.7943 0.7473 0.3837 0.056 Uiso 1 1 calc R U . . .
C52 C 0.7609(2) 0.44758(11) 0.43044(9) 0.0247(5) Uani 1 1 d . . . . .
H52 H 0.7419 0.4157 0.4037 0.030 Uiso 1 1 calc R U . . .
C53 C 0.8658(2) 0.40376(12) 0.47960(10) 0.0315(5) Uani 1 1 d . . . . .
H53A H 0.9477 0.3922 0.4554 0.047 Uiso 1 1 calc R U . . .
H53B H 0.8316 0.3567 0.5087 0.047 Uiso 1 1 calc R U . . .
H53C H 0.8856 0.4343 0.5062 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6311(2) 0.46619(13) 0.46562(11) 0.0353(5) Uani 1 1 d . . . . .
H54A H 0.5635 0.4899 0.4331 0.053 Uiso 1 1 calc R U . . .
H54B H 0.6465 0.5009 0.4891 0.053 Uiso 1 1 calc R U . . .
H54C H 0.5998 0.4197 0.4974 0.053 Uiso 1 1 calc R U . . .
C55 C 0.42007(19) 0.46380(11) 0.30864(9) 0.0230(4) Uani 1 1 d . . . . .
C56 C 0.4363(2) 0.39350(11) 0.29851(10) 0.0254(5) Uani 1 1 d . . . . .
H56 H 0.3690 0.3605 0.3025 0.030 Uiso 1 1 calc R U . . .
C57 C 0.56931(19) 0.38235(10) 0.28173(9) 0.0223(4) Uani 1 1 d . . . . .
C58 C 0.2932(2) 0.50450(12) 0.32552(11) 0.0312(5) Uani 1 1 d . . . . .
H58 H 0.3157 0.5532 0.3292 0.037 Uiso 1 1 calc R U . . .
C59 C 0.2279(3) 0.45972(14) 0.39117(14) 0.0538(7) Uani 1 1 d . . . . .
H59A H 0.1508 0.4903 0.4027 0.081 Uiso 1 1 calc R U . . .
H59B H 0.2926 0.4464 0.4257 0.081 Uiso 1 1 calc R U . . .
H59C H 0.1980 0.4136 0.3875 0.081 Uiso 1 1 calc R U . . .
C60 C 0.1971(2) 0.52256(14) 0.26988(14) 0.0493(7) Uani 1 1 d . . . . .
H60A H 0.2416 0.5508 0.2279 0.074 Uiso 1 1 calc R U . . .
H60B H 0.1178 0.5530 0.2793 0.074 Uiso 1 1 calc R U . . .
H60C H 0.1704 0.4755 0.2667 0.074 Uiso 1 1 calc R U . . .
C61 C 0.6439(2) 0.31588(11) 0.26664(10) 0.0259(5) Uani 1 1 d . . . . .
H61 H 0.7346 0.3304 0.2473 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6611(2) 0.24952(11) 0.33028(11) 0.0333(5) Uani 1 1 d . . . . .
H62A H 0.7107 0.2067 0.3201 0.050 Uiso 1 1 calc R U . . .
H62B H 0.5731 0.2352 0.3507 0.050 Uiso 1 1 calc R U . . .
H62C H 0.7107 0.2640 0.3609 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5735(2) 0.29435(12) 0.21634(11) 0.0356(5) Uani 1 1 d . . . . .
H63A H 0.5664 0.3373 0.1754 0.053 Uiso 1 1 calc R U . . .
H63B H 0.4839 0.2803 0.2342 0.053 Uiso 1 1 calc R U . . .
H63C H 0.6250 0.2515 0.2070 0.053 Uiso 1 1 calc R U . . .
C64 C 0.9154(2) 0.63886(11) 0.10388(10) 0.0274(5) Uani 1 1 d . . . . .
C65 C 0.8336(2) 0.61082(11) 0.06942(10) 0.0289(5) Uani 1 1 d . . . . .
H65 H 0.8266 0.6263 0.0229 0.035 Uiso 1 1 calc R U . . .
C66 C 0.7654(2) 0.55642(11) 0.11638(9) 0.0249(5) Uani 1 1 d . . . . .
C67 C 1.0166(2) 0.69630(12) 0.07713(10) 0.0331(5) Uani 1 1 d . . . . .
H67 H 0.9745 0.7399 0.0416 0.040 Uiso 1 1 calc R U . . .
C68 C 1.1375(2) 0.66214(15) 0.04550(12) 0.0486(7) Uani 1 1 d . . . . .
H68A H 1.1083 0.6462 0.0101 0.073 Uiso 1 1 calc R U . . .
H68B H 1.1794 0.6184 0.0791 0.073 Uiso 1 1 calc R U . . .
H68C H 1.2021 0.6999 0.0270 0.073 Uiso 1 1 calc R U . . .
C69 C 1.0582(2) 0.72604(13) 0.12954(11) 0.0403(6) Uani 1 1 d . . . . .
H69A H 1.1200 0.7651 0.1093 0.060 Uiso 1 1 calc R U . . .
H69B H 1.1026 0.6846 0.1643 0.060 Uiso 1 1 calc R U . . .
H69C H 0.9790 0.7476 0.1488 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6624(2) 0.50841(12) 0.10907(10) 0.0289(5) Uani 1 1 d . . . . .
H70 H 0.6788 0.4572 0.1424 0.035 Uiso 1 1 calc R U . . .
C71 C 0.6744(2) 0.49942(14) 0.04075(11) 0.0404(6) Uani 1 1 d . . . . .
H71A H 0.6524 0.5484 0.0073 0.061 Uiso 1 1 calc R U . . .
H71B H 0.6125 0.4635 0.0392 0.061 Uiso 1 1 calc R U . . .
H71C H 0.7661 0.4807 0.0318 0.061 Uiso 1 1 calc R U . . .
C72 C 0.5210(2) 0.53963(13) 0.12363(11) 0.0360(5) Uani 1 1 d . . . . .
H72A H 0.5026 0.5903 0.0921 0.054 Uiso 1 1 calc R U . . .
H72B H 0.5135 0.5420 0.1687 0.054 Uiso 1 1 calc R U . . .
H72C H 0.4563 0.5065 0.1194 0.054 Uiso 1 1 calc R U . . .
N1 N 0.94141(16) 0.92367(9) 0.22549(8) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.85501(16) 0.98789(9) 0.22202(8) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.55151(16) 1.03913(9) 0.22148(8) 0.0235(4) Uani 1 1 d . . . . .
N4 N 0.56340(17) 1.07518(9) 0.15351(8) 0.0265(4) Uani 1 1 d . . . . .
N5 N 0.66096(16) 0.88620(9) 0.20661(8) 0.0224(4) Uani 1 1 d . . . . .
N6 N 0.61093(15) 0.81997(8) 0.24333(8) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.5802 0.8097 0.2847 0.027 Uiso 1 1 calc R U . . .
N7 N 0.66046(16) 0.91016(8) 0.33710(8) 0.0219(4) Uani 1 1 d . . . . .
N8 N 0.56725(16) 0.85684(9) 0.35333(8) 0.0232(4) Uani 1 1 d . . . . .
N9 N 0.92990(16) 0.40315(9) 0.26904(7) 0.0224(4) Uani 1 1 d . . . . .
N10 N 0.92180(16) 0.35837(9) 0.33497(8) 0.0234(4) Uani 1 1 d . . . . .
N11 N 0.82587(15) 0.53461(8) 0.31830(7) 0.0200(4) Uani 1 1 d . . . . .
N12 N 0.87178(16) 0.60485(9) 0.29343(9) 0.0220(4) Uani 1 1 d . . . . .
H12 H 0.892(2) 0.6205(13) 0.2466(12) 0.050(7) Uiso 1 1 d . . . . .
N13 N 0.63050(16) 0.44321(9) 0.28232(8) 0.0218(4) Uani 1 1 d . . . . .
N14 N 0.53564(16) 0.49453(9) 0.29864(8) 0.0227(4) Uani 1 1 d . . . . .
N15 N 0.80462(16) 0.55193(9) 0.17689(8) 0.0233(4) Uani 1 1 d . . . . .
N16 N 0.89871(16) 0.60356(9) 0.16865(8) 0.0244(4) Uani 1 1 d . . . . .
Al1 Al 0.68397(6) 0.96061(3) 0.24625(3) 0.02018(14) Uani 1 1 d . . . . .
Al2 Al 0.79578(6) 0.47977(3) 0.26096(3) 0.01974(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.366(2) . ?
C1 C2 1.371(3) . ?
C1 C7 1.499(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 N1 1.327(2) . ?
C3 C4 1.504(3) . ?
C4 C5 1.520(3) . ?
C4 C6 1.528(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.517(3) . ?
C7 C8 1.534(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N4 1.329(2) . ?
C10 C11 1.398(3) . ?
C10 C13 1.507(3) . ?
C11 C12 1.371(3) . ?
C11 H11 0.9500 . ?
C12 N3 1.370(2) . ?
C12 C16 1.498(3) . ?
C13 C15 1.517(3) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.515(3) . ?
C16 C18 1.523(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.339(2) . ?
C19 C20 1.381(3) . ?
C19 C22 1.500(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 N5 1.344(2) . ?
C21 C25 1.503(3) . ?
C22 C24 1.521(3) . ?
C22 C23 1.525(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(3) . ?
C25 C26 1.526(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N8 1.330(2) . ?
C28 C29 1.398(3) . ?
C28 C31 1.503(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 N7 1.363(2) . ?
C30 C34 1.503(3) . ?
C31 C32 1.521(3) . ?
C31 C33 1.526(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(3) . ?
C34 C36 1.531(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N10 1.329(2) . ?
C37 C38 1.403(3) . ?
C37 C43 1.503(3) . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 N9 1.363(2) . ?
C39 C40 1.498(3) . ?
C40 C41 1.521(3) . ?
C40 C42 1.522(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.515(3) . ?
C43 C45 1.517(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N12 1.338(3) . ?
C46 C47 1.387(3) . ?
C46 C49 1.500(3) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 N11 1.350(2) . ?
C48 C52 1.496(3) . ?
C49 C51 1.521(3) . ?
C49 C50 1.531(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.521(3) . ?
C52 C53 1.528(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N14 1.327(2) . ?
C55 C56 1.404(3) . ?
C55 C58 1.499(3) . ?
C56 C57 1.371(3) . ?
C56 H56 0.9500 . ?
C57 N13 1.365(2) . ?
C57 C61 1.505(3) . ?
C58 C59 1.519(3) . ?
C58 C60 1.528(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.521(3) . ?
C61 C62 1.524(3) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N16 1.332(2) . ?
C64 C65 1.401(3) . ?
C64 C67 1.508(3) . ?
C65 C66 1.376(3) . ?
C65 H65 0.9500 . ?
C66 N15 1.362(2) . ?
C66 C70 1.500(3) . ?
C67 C69 1.518(3) . ?
C67 C68 1.530(3) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.524(3) . ?
C70 C72 1.530(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 N2 1.398(2) . ?
N2 Al1 1.8365(17) . ?
N3 N4 1.391(2) . ?
N3 Al1 1.8513(17) . ?
N5 N6 1.362(2) . ?
N5 Al1 1.9085(17) . ?
N6 H6 0.8800 . ?
N7 N8 1.391(2) . ?
N7 Al1 1.8716(16) . ?
N9 N10 1.388(2) . ?
N9 Al2 1.8426(16) . ?
N11 N12 1.370(2) . ?
N11 Al2 1.9105(17) . ?
N12 H12 0.96(2) . ?
N13 N14 1.393(2) . ?
N13 Al2 1.8366(17) . ?
N15 N16 1.392(2) . ?
N15 Al2 1.8674(16) . ?

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
N2 C1 C2 107.50(17) . . ?
N2 C1 C7 122.93(17) . . ?
C2 C1 C7 129.58(18) . . ?
C1 C2 C3 106.21(17) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
N1 C3 C2 110.88(17) . . ?
N1 C3 C4 120.35(17) . . ?
C2 C3 C4 128.74(18) . . ?
C3 C4 C5 110.84(18) . . ?
C3 C4 C6 111.15(17) . . ?
C5 C4 C6 111.2(2) . . ?
C3 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C6 C4 H4 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 C9 110.26(17) . . ?
C1 C7 C8 110.56(17) . . ?
C9 C7 C8 110.81(17) . . ?
C1 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 110.69(17) . . ?
N4 C10 C13 121.04(18) . . ?
C11 C10 C13 128.27(18) . . ?
C12 C11 C10 106.40(18) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
N3 C12 C11 107.29(17) . . ?
N3 C12 C16 122.92(17) . . ?
C11 C12 C16 129.75(18) . . ?
C10 C13 C15 111.31(18) . . ?
C10 C13 C14 110.96(18) . . ?
C15 C13 C14 109.77(19) . . ?
C10 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.85(17) . . ?
C12 C16 C18 111.28(17) . . ?
C17 C16 C18 109.97(17) . . ?
C12 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 106.05(17) . . ?
N6 C19 C22 122.07(17) . . ?
C20 C19 C22 131.78(19) . . ?
C19 C20 C21 107.29(18) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 H20 126.4 . . ?
N5 C21 C20 108.99(17) . . ?
N5 C21 C25 121.58(18) . . ?
C20 C21 C25 129.33(19) . . ?
C19 C22 C24 112.54(17) . . ?
C19 C22 C23 109.85(17) . . ?
C24 C22 C23 111.25(17) . . ?
C19 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.08(18) . . ?
C21 C25 C26 109.03(18) . . ?
C27 C25 C26 112.02(18) . . ?
C21 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 110.26(17) . . ?
N8 C28 C31 120.80(18) . . ?
C29 C28 C31 128.94(18) . . ?
C30 C29 C28 106.11(18) . . ?
C30 C29 H29 126.9 . . ?
C28 C29 H29 126.9 . . ?
N7 C30 C29 107.91(17) . . ?
N7 C30 C34 122.15(17) . . ?
C29 C30 C34 129.92(18) . . ?
C28 C31 C32 110.63(18) . . ?
C28 C31 C33 110.72(17) . . ?
C32 C31 C33 111.17(18) . . ?
C28 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.73(17) . . ?
C30 C34 C36 110.61(17) . . ?
C35 C34 C36 110.48(17) . . ?
C30 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C38 110.28(17) . . ?
N10 C37 C43 119.86(17) . . ?
C38 C37 C43 129.86(18) . . ?
C39 C38 C37 106.26(17) . . ?
C39 C38 H38 126.9 . . ?
C37 C38 H38 126.9 . . ?
N9 C39 C38 107.22(17) . . ?
N9 C39 C40 122.07(17) . . ?
C38 C39 C40 130.71(18) . . ?
C39 C40 C41 111.72(17) . . ?
C39 C40 C42 111.01(17) . . ?
C41 C40 C42 109.88(18) . . ?
C39 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C42 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 C44 111.85(17) . . ?
C37 C43 C45 111.89(18) . . ?
C44 C43 C45 110.60(18) . . ?
C37 C43 H43 107.4 . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N12 C46 C47 106.62(17) . . ?
N12 C46 C49 122.09(17) . . ?
C47 C46 C49 131.24(19) . . ?
C46 C47 C48 106.81(18) . . ?
C46 C47 H47 126.6 . . ?
C48 C47 H47 126.6 . . ?
N11 C48 C47 109.18(17) . . ?
N11 C48 C52 123.07(17) . . ?
C47 C48 C52 127.73(18) . . ?
C46 C49 C51 111.01(17) . . ?
C46 C49 C50 109.79(16) . . ?
C51 C49 C50 110.67(18) . . ?
C46 C49 H49 108.4 . . ?
C51 C49 H49 108.4 . . ?
C50 C49 H49 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 109.52(16) . . ?
C48 C52 C53 110.33(17) . . ?
C54 C52 C53 111.53(17) . . ?
C48 C52 H52 108.5 . . ?
C54 C52 H52 108.5 . . ?
C53 C52 H52 108.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N14 C55 C56 110.80(17) . . ?
N14 C55 C58 121.22(17) . . ?
C56 C55 C58 127.93(18) . . ?
C57 C56 C55 105.76(17) . . ?
C57 C56 H56 127.1 . . ?
C55 C56 H56 127.1 . . ?
N13 C57 C56 108.04(17) . . ?
N13 C57 C61 122.86(17) . . ?
C56 C57 C61 129.07(18) . . ?
C55 C58 C59 111.95(18) . . ?
C55 C58 C60 109.80(18) . . ?
C59 C58 C60 110.7(2) . . ?
C55 C58 H58 108.1 . . ?
C59 C58 H58 108.1 . . ?
C60 C58 H58 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C63 111.31(17) . . ?
C57 C61 C62 109.93(16) . . ?
C63 C61 C62 111.06(17) . . ?
C57 C61 H61 108.1 . . ?
C63 C61 H61 108.1 . . ?
C62 C61 H61 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N16 C64 C65 109.85(17) . . ?
N16 C64 C67 120.87(19) . . ?
C65 C64 C67 129.17(18) . . ?
C66 C65 C64 106.41(18) . . ?
C66 C65 H65 126.8 . . ?
C64 C65 H65 126.8 . . ?
N15 C66 C65 107.81(18) . . ?
N15 C66 C70 121.63(17) . . ?
C65 C66 C70 130.55(18) . . ?
C64 C67 C69 112.51(17) . . ?
C64 C67 C68 109.45(18) . . ?
C69 C67 C68 111.3(2) . . ?
C64 C67 H67 107.8 . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 111.56(17) . . ?
C66 C70 C72 111.43(18) . . ?
C71 C70 C72 110.62(18) . . ?
C66 C70 H70 107.7 . . ?
C71 C70 H70 107.7 . . ?
C72 C70 H70 107.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C3 N1 N2 105.79(15) . . ?
C1 N2 N1 109.62(15) . . ?
C1 N2 Al1 140.88(13) . . ?
N1 N2 Al1 109.45(12) . . ?
C12 N3 N4 109.55(15) . . ?
C12 N3 Al1 140.48(13) . . ?
N4 N3 Al1 109.68(12) . . ?
C10 N4 N3 106.07(15) . . ?
C21 N5 N6 106.16(15) . . ?
C21 N5 Al1 133.04(13) . . ?
N6 N5 Al1 120.42(12) . . ?
C19 N6 N5 111.50(15) . . ?
C19 N6 H6 124.2 . . ?
N5 N6 H6 124.2 . . ?
C30 N7 N8 108.96(15) . . ?
C30 N7 Al1 133.94(13) . . ?
N8 N7 Al1 114.06(12) . . ?
C28 N8 N7 106.76(15) . . ?
C39 N9 N10 109.80(15) . . ?
C39 N9 Al2 144.79(13) . . ?
N10 N9 Al2 105.40(11) . . ?
C37 N10 N9 106.44(15) . . ?
C48 N11 N12 106.01(15) . . ?
C48 N11 Al2 133.14(13) . . ?
N12 N11 Al2 120.85(12) . . ?
C46 N12 N11 111.38(16) . . ?
C46 N12 H12 134.9(14) . . ?
N11 N12 H12 113.4(14) . . ?
C57 N13 N14 109.22(15) . . ?
C57 N13 Al2 138.39(13) . . ?
N14 N13 Al2 112.10(12) . . ?
C55 N14 N13 106.18(15) . . ?
C66 N15 N16 109.03(15) . . ?
C66 N15 Al2 134.34(14) . . ?
N16 N15 Al2 114.36(12) . . ?
C64 N16 N15 106.90(16) . . ?
N2 Al1 N3 114.77(7) . . ?
N2 Al1 N7 112.46(7) . . ?
N3 Al1 N7 108.77(7) . . ?
N2 Al1 N5 106.13(7) . . ?
N3 Al1 N5 110.11(8) . . ?
N7 Al1 N5 104.02(7) . . ?
N13 Al2 N9 111.62(7) . . ?
N13 Al2 N15 112.13(7) . . ?
N9 Al2 N15 111.06(7) . . ?
N13 Al2 N11 109.15(7) . . ?
N9 Al2 N11 109.10(7) . . ?
N15 Al2 N11 103.42(7) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044



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

data_4_mo_PR15_0m
_database_code_depnum_ccdc_archive 'CCDC 2358938'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H90 Al2 N12'
_chemical_formula_weight         961.33

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

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

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

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

_cell_length_a                   11.9641(18)
_cell_length_b                   14.235(2)
_cell_length_c                   18.584(3)
_cell_angle_alpha                89.358(3)
_cell_angle_beta                 89.130(3)
_cell_angle_gamma                67.655(3)
_cell_volume                     2927.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    205
_cell_measurement_theta_min      1.921
_cell_measurement_theta_max      18.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.6624
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53177
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         24.881
_diffrn_reflns_theta_full        24.881
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10026
_reflns_number_gt                7745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0528P)²+1.6276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10026
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34686(5) 0.29991(4) 0.73615(3) 0.02019(14) Uani 1 1 d . . . . .
Al2 Al 0.17168(5) 0.56142(4) 0.75724(3) 0.02005(14) Uani 1 1 d . . . . .
N1 N 0.44951(15) 0.24144(12) 0.60757(9) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.43857(14) 0.19983(12) 0.67417(8) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.41383(14) 0.40016(12) 0.74337(8) 0.0224(4) Uani 1 1 d . . . . .
N4 N 0.34254(14) 0.50067(11) 0.75554(8) 0.0211(3) Uani 1 1 d . . . . .
N5 N 0.14250(14) 0.65708(12) 0.68309(8) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.08119(15) 0.75813(12) 0.70015(9) 0.0277(4) Uani 1 1 d . . . . .
N7 N 0.10111(15) 0.62255(12) 0.84134(9) 0.0263(4) Uani 1 1 d . . . . .
N8 N 0.15825(15) 0.52370(12) 0.86831(9) 0.0254(4) Uani 1 1 d . . . . .
N9 N 0.34079(14) 0.24934(12) 0.82715(8) 0.0222(4) Uani 1 1 d . . . . .
N10 N 0.44798(15) 0.23612(12) 0.86174(9) 0.0255(4) Uani 1 1 d . . . . .
N11 N 0.18787(14) 0.36607(11) 0.69899(8) 0.0203(3) Uani 1 1 d . . . . .
N12 N 0.11586(13) 0.46475(11) 0.71926(8) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.6522(2) 0.0895(2) 0.45933(13) 0.0499(7) Uani 1 1 d . . . . .
H1A H 0.6157 0.0389 0.4540 0.075 Uiso 1 1 calc R U . . .
H1B H 0.7233 0.0618 0.4901 0.075 Uiso 1 1 calc R U . . .
H1C H 0.6765 0.1063 0.4119 0.075 Uiso 1 1 calc R U . . .
C2 C 0.5609(2) 0.18453(18) 0.49332(12) 0.0384(5) Uani 1 1 d . . . . .
H2 H 0.6005 0.2347 0.4970 0.046 Uiso 1 1 calc R U . . .
C3 C 0.52511(18) 0.16518(16) 0.56881(11) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.0810(2) 0.81041(16) 0.64010(11) 0.0318(5) Uani 1 1 d . . . . .
C5 C 0.0222(2) 0.92440(16) 0.63778(12) 0.0398(6) Uani 1 1 d . . . . .
H5 H 0.0834 0.9501 0.6178 0.048 Uiso 1 1 calc R U . . .
C6 C -0.0150(2) 0.97087(17) 0.71110(13) 0.0460(6) Uani 1 1 d . . . . .
H6A H -0.0546 1.0448 0.7062 0.069 Uiso 1 1 calc R U . . .
H6B H 0.0567 0.9542 0.7411 0.069 Uiso 1 1 calc R U . . .
H6C H -0.0712 0.9439 0.7337 0.069 Uiso 1 1 calc R U . . .
C7 C -0.0818(3) 0.9578(2) 0.58749(18) 0.0767(10) Uani 1 1 d . . . . .
H7A H -0.0530 0.9335 0.5389 0.115 Uiso 1 1 calc R U . . .
H7B H -0.1196 1.0322 0.5870 0.115 Uiso 1 1 calc R U . . .
H7C H -0.1412 0.9298 0.6035 0.115 Uiso 1 1 calc R U . . .
C8 C 0.1403(2) 0.74455(16) 0.58366(11) 0.0322(5) Uani 1 1 d . . . . .
H8 H 0.1515 0.7628 0.5355 0.039 Uiso 1 1 calc R U . . .
C9 C 0.17860(18) 0.64845(15) 0.61253(10) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.25014(18) 0.54781(15) 0.57826(10) 0.0264(4) Uani 1 1 d . . . . .
H10 H 0.2449 0.4932 0.6108 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3834(2) 0.53113(18) 0.56936(13) 0.0403(6) Uani 1 1 d . . . . .
H11A H 0.4281 0.4630 0.5502 0.060 Uiso 1 1 calc R U . . .
H11B H 0.4162 0.5377 0.6162 0.060 Uiso 1 1 calc R U . . .
H11C H 0.3914 0.5820 0.5359 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1963(2) 0.53857(19) 0.50627(13) 0.0469(6) Uani 1 1 d . . . . .
H12A H 0.1971 0.5932 0.4740 0.070 Uiso 1 1 calc R U . . .
H12B H 0.1128 0.5439 0.5137 0.070 Uiso 1 1 calc R U . . .
H12C H 0.2441 0.4727 0.4848 0.070 Uiso 1 1 calc R U . . .
C13 C 0.08996(19) 0.68946(15) 0.89518(11) 0.0292(5) Uani 1 1 d . . . . .
C14 C 0.0309(2) 0.80135(16) 0.88180(12) 0.0411(6) Uani 1 1 d . . . . .
H14 H 0.0598 0.8159 0.8338 0.049 Uiso 1 1 calc R U . . .
C15 C -0.1048(3) 0.8331(2) 0.87813(16) 0.0620(8) Uani 1 1 d . . . . .
H15A H -0.1422 0.9061 0.8678 0.093 Uiso 1 1 calc R U . . .
H15B H -0.1356 0.8185 0.9243 0.093 Uiso 1 1 calc R U . . .
H15C H -0.1245 0.7953 0.8399 0.093 Uiso 1 1 calc R U . . .
C16 C 0.0667(3) 0.86197(19) 0.93781(14) 0.0565(7) Uani 1 1 d . . . . .
H16A H 0.1549 0.8402 0.9381 0.085 Uiso 1 1 calc R U . . .
H16B H 0.0381 0.8502 0.9855 0.085 Uiso 1 1 calc R U . . .
H16C H 0.0301 0.9345 0.9259 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1358(2) 0.63441(16) 0.95670(11) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.1376 0.6609 1.0031 0.038 Uiso 1 1 calc R U . . .
C18 C 0.17927(18) 0.53171(15) 0.93758(10) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.2461(2) 0.43931(17) 0.98174(12) 0.0377(5) Uani 1 1 d . . . . .
H19 H 0.2543 0.3785 0.9524 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3729(3) 0.4351(2) 0.99614(19) 0.0714(10) Uani 1 1 d . . . . .
H20A H 0.4131 0.4383 0.9504 0.107 Uiso 1 1 calc R U . . .
H20B H 0.4194 0.3715 1.0211 0.107 Uiso 1 1 calc R U . . .
H20C H 0.3679 0.4927 1.0262 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1777(3) 0.4350(2) 1.05063(14) 0.0769(11) Uani 1 1 d . . . . .
H21A H 0.0978 0.4359 1.0386 0.115 Uiso 1 1 calc R U . . .
H21B H 0.1682 0.4938 1.0806 0.115 Uiso 1 1 calc R U . . .
H21C H 0.2229 0.3724 1.0771 0.115 Uiso 1 1 calc R U . . .
C22 C 0.41483(18) 0.55075(15) 0.77033(10) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.53374(18) 0.48282(16) 0.76746(12) 0.0308(5) Uani 1 1 d . . . . .
H23 H 0.6036 0.4975 0.7755 0.037 Uiso 1 1 calc R U . . .
C24 C 0.53099(18) 0.38948(16) 0.75055(11) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.27614(18) 0.20550(14) 0.86668(10) 0.0238(4) Uani 1 1 d . . . . .
C26 C 0.15443(19) 0.21096(16) 0.84334(11) 0.0284(5) Uani 1 1 d . . . . .
H26 H 0.1545 0.2108 0.7895 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1293(2) 0.11834(18) 0.86960(13) 0.0384(5) Uani 1 1 d . . . . .
H27A H 0.0507 0.1229 0.8518 0.058 Uiso 1 1 calc R U . . .
H27B H 0.1283 0.1167 0.9223 0.058 Uiso 1 1 calc R U . . .
H27C H 0.1927 0.0562 0.8514 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0551(2) 0.30943(17) 0.86821(13) 0.0388(5) Uani 1 1 d . . . . .
H28A H 0.0724 0.3674 0.8500 0.058 Uiso 1 1 calc R U . . .
H28B H 0.0518 0.3110 0.9209 0.058 Uiso 1 1 calc R U . . .
H28C H -0.0228 0.3132 0.8497 0.058 Uiso 1 1 calc R U . . .
C29 C 0.34192(19) 0.16422(15) 0.92743(11) 0.0279(5) Uani 1 1 d . . . . .
H29 H 0.3203 0.1288 0.9653 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44732(19) 0.18512(15) 0.92203(11) 0.0263(4) Uani 1 1 d . . . . .
C31 C 0.5538(2) 0.15615(16) 0.97191(11) 0.0330(5) Uani 1 1 d . . . . .
H31 H 0.5742 0.2174 0.9784 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6641(2) 0.07284(18) 0.93869(14) 0.0439(6) Uani 1 1 d . . . . .
H32A H 0.6461 0.0121 0.9311 0.066 Uiso 1 1 calc R U . . .
H32B H 0.7328 0.0564 0.9712 0.066 Uiso 1 1 calc R U . . .
H32C H 0.6843 0.0966 0.8925 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5236(2) 0.12403(17) 1.04601(12) 0.0390(6) Uani 1 1 d . . . . .
H33A H 0.5055 0.0628 1.0414 0.059 Uiso 1 1 calc R U . . .
H33B H 0.4532 0.1789 1.0664 0.059 Uiso 1 1 calc R U . . .
H33C H 0.5929 0.1098 1.0778 0.059 Uiso 1 1 calc R U . . .
C34 C 0.50752(18) 0.09852(15) 0.67508(11) 0.0260(4) Uani 1 1 d . . . . .
C35 C 0.56279(19) 0.07447(16) 0.60881(11) 0.0317(5) Uani 1 1 d . . . . .
H35 H 0.6160 0.0093 0.5931 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4526(3) 0.2313(3) 0.44627(14) 0.0711(10) Uani 1 1 d . . . . .
H36A H 0.4784 0.2470 0.3989 0.107 Uiso 1 1 calc R U . . .
H36B H 0.3964 0.2939 0.4684 0.107 Uiso 1 1 calc R U . . .
H36C H 0.4122 0.1834 0.4407 0.107 Uiso 1 1 calc R U . . .
C37 C 0.51253(19) 0.03187(15) 0.73956(11) 0.0295(5) Uani 1 1 d . . . . .
H37 H 0.5039 0.0737 0.7837 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4091(2) -0.00507(19) 0.73958(13) 0.0442(6) Uani 1 1 d . . . . .
H38A H 0.3321 0.0534 0.7370 0.066 Uiso 1 1 calc R U . . .
H38B H 0.4108 -0.0435 0.7839 0.066 Uiso 1 1 calc R U . . .
H38C H 0.4175 -0.0489 0.6979 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6329(2) -0.0575(2) 0.74340(15) 0.0609(8) Uani 1 1 d . . . . .
H39A H 0.6446 -0.0988 0.7000 0.091 Uiso 1 1 calc R U . . .
H39B H 0.6335 -0.0990 0.7859 0.091 Uiso 1 1 calc R U . . .
H39C H 0.6984 -0.0323 0.7467 0.091 Uiso 1 1 calc R U . . .
C40 C 0.11660(18) 0.32982(14) 0.66084(10) 0.0233(4) Uani 1 1 d . . . . .
C41 C 0.1623(2) 0.22737(15) 0.62571(11) 0.0291(5) Uani 1 1 d . . . . .
H41 H 0.2436 0.1859 0.6455 0.035 Uiso 1 1 calc R U . . .
C42 C 0.0772(2) 0.17173(18) 0.64102(13) 0.0426(6) Uani 1 1 d . . . . .
H42A H -0.0021 0.2105 0.6204 0.064 Uiso 1 1 calc R U . . .
H42B H 0.0686 0.1650 0.6931 0.064 Uiso 1 1 calc R U . . .
H42C H 0.1107 0.1041 0.6193 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1749(2) 0.23980(17) 0.54470(12) 0.0371(5) Uani 1 1 d . . . . .
H43A H 0.2112 0.1727 0.5224 0.056 Uiso 1 1 calc R U . . .
H43B H 0.2266 0.2781 0.5354 0.056 Uiso 1 1 calc R U . . .
H43C H 0.0949 0.2766 0.5242 0.056 Uiso 1 1 calc R U . . .
C44 C 0.00145(18) 0.40367(15) 0.65736(10) 0.0253(4) Uani 1 1 d . . . . .
H44 H -0.0661 0.3983 0.6343 0.030 Uiso 1 1 calc R U . . .
C45 C 0.00348(17) 0.48704(15) 0.69401(10) 0.0226(4) Uani 1 1 d . . . . .
C46 C -0.09655(18) 0.58836(15) 0.70666(11) 0.0274(5) Uani 1 1 d . . . . .
H46 H -0.0681 0.6262 0.7423 0.033 Uiso 1 1 calc R U . . .
C47 C -0.12872(19) 0.65133(16) 0.63722(12) 0.0342(5) Uani 1 1 d . . . . .
H47A H -0.0571 0.6615 0.6184 0.051 Uiso 1 1 calc R U . . .
H47B H -0.1929 0.7174 0.6473 0.051 Uiso 1 1 calc R U . . .
H47C H -0.1567 0.6154 0.6015 0.051 Uiso 1 1 calc R U . . .
C48 C -0.20738(19) 0.57349(19) 0.73863(13) 0.0397(6) Uani 1 1 d . . . . .
H48A H -0.2395 0.5399 0.7033 0.059 Uiso 1 1 calc R U . . .
H48B H -0.2695 0.6397 0.7509 0.059 Uiso 1 1 calc R U . . .
H48C H -0.1842 0.5313 0.7821 0.059 Uiso 1 1 calc R U . . .
C49 C 0.63668(19) 0.29096(17) 0.73973(14) 0.0389(6) Uani 1 1 d . . . . .
H49 H 0.6060 0.2347 0.7395 0.047 Uiso 1 1 calc R U . . .
C50 C 0.7256(2) 0.2721(2) 0.80157(16) 0.0552(7) Uani 1 1 d . . . . .
H50A H 0.7912 0.2055 0.7956 0.083 Uiso 1 1 calc R U . . .
H50B H 0.6834 0.2736 0.8474 0.083 Uiso 1 1 calc R U . . .
H50C H 0.7592 0.3250 0.8013 0.083 Uiso 1 1 calc R U . . .
C51 C 0.6973(2) 0.2925(2) 0.66660(16) 0.0521(7) Uani 1 1 d . . . . .
H51A H 0.6374 0.3064 0.6284 0.078 Uiso 1 1 calc R U . . .
H51B H 0.7626 0.2265 0.6582 0.078 Uiso 1 1 calc R U . . .
H51C H 0.7306 0.3457 0.6665 0.078 Uiso 1 1 calc R U . . .
C52 C 0.36425(19) 0.66217(15) 0.78678(11) 0.0302(5) Uani 1 1 d . . . . .
H52 H 0.2743 0.6851 0.7906 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3937(2) 0.72296(17) 0.72644(14) 0.0431(6) Uani 1 1 d . . . . .
H53A H 0.3584 0.7126 0.6815 0.065 Uiso 1 1 calc R U . . .
H53B H 0.4816 0.7000 0.7205 0.065 Uiso 1 1 calc R U . . .
H53C H 0.3602 0.7953 0.7386 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4106(2) 0.6810(2) 0.85899(13) 0.0484(6) Uani 1 1 d . . . . .
H54A H 0.4988 0.6590 0.8565 0.073 Uiso 1 1 calc R U . . .
H54B H 0.3885 0.6424 0.8967 0.073 Uiso 1 1 calc R U . . .
H54C H 0.3745 0.7536 0.8702 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.8358(17) . ?
Al1 N9 1.8417(16) . ?
Al1 N3 1.8904(16) . ?
Al1 N11 1.9093(17) . ?
Al2 N7 1.8288(17) . ?
Al2 N5 1.8672(16) . ?
Al2 N12 1.8901(16) . ?
Al2 N4 1.8926(17) . ?
Al2 N8 2.1461(17) . ?
N1 C3 1.329(3) . ?
N1 N2 1.392(2) . ?
N2 C34 1.362(2) . ?
N3 C24 1.360(3) . ?
N3 N4 1.378(2) . ?
N4 C22 1.346(2) . ?
N5 C9 1.366(2) . ?
N5 N6 1.382(2) . ?
N6 C4 1.334(3) . ?
N7 C13 1.359(3) . ?
N7 N8 1.401(2) . ?
N8 C18 1.330(3) . ?
N9 C25 1.366(2) . ?
N9 N10 1.390(2) . ?
N10 C30 1.330(3) . ?
N11 C40 1.363(2) . ?
N11 N12 1.393(2) . ?
N12 C45 1.349(2) . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C36 1.501(4) . ?
C2 C3 1.513(3) . ?
C2 H2 1.0000 . ?
C3 C35 1.403(3) . ?
C4 C8 1.406(3) . ?
C4 C5 1.504(3) . ?
C5 C7 1.492(4) . ?
C5 C6 1.507(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.372(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.504(3) . ?
C10 C12 1.522(3) . ?
C10 C11 1.526(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.376(3) . ?
C13 C14 1.496(3) . ?
C14 C15 1.513(4) . ?
C14 C16 1.525(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.496(3) . ?
C19 C21 1.522(4) . ?
C19 C20 1.524(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(3) . ?
C22 C52 1.500(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C49 1.502(3) . ?
C25 C29 1.378(3) . ?
C25 C26 1.499(3) . ?
C26 C28 1.524(3) . ?
C26 C27 1.533(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.403(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.510(3) . ?
C31 C33 1.527(3) . ?
C31 C32 1.527(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.372(3) . ?
C34 C37 1.508(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.517(3) . ?
C37 C39 1.519(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C44 1.381(3) . ?
C40 C41 1.502(3) . ?
C41 C43 1.526(3) . ?
C41 C42 1.531(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.501(3) . ?
C46 C48 1.531(3) . ?
C46 C47 1.531(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.529(3) . ?
C49 C51 1.535(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.525(3) . ?
C52 C53 1.526(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
N2 Al1 N9 111.72(7) . . ?
N2 Al1 N3 109.87(7) . . ?
N9 Al1 N3 107.92(7) . . ?
N2 Al1 N11 109.84(7) . . ?
N9 Al1 N11 110.61(7) . . ?
N3 Al1 N11 106.74(7) . . ?
N7 Al2 N5 110.70(8) . . ?
N7 Al2 N12 116.72(7) . . ?
N5 Al2 N12 103.15(7) . . ?
N7 Al2 N4 116.43(8) . . ?
N5 Al2 N4 101.50(7) . . ?
N12 Al2 N4 106.51(7) . . ?
N7 Al2 N8 40.28(7) . . ?
N5 Al2 N8 150.84(7) . . ?
N12 Al2 N8 96.19(7) . . ?
N4 Al2 N8 93.52(7) . . ?
C3 N1 N2 105.95(16) . . ?
C34 N2 N1 110.00(15) . . ?
C34 N2 Al1 139.30(14) . . ?
N1 N2 Al1 110.40(12) . . ?
C24 N3 N4 107.60(15) . . ?
C24 N3 Al1 129.77(13) . . ?
N4 N3 Al1 121.69(12) . . ?
C22 N4 N3 108.52(15) . . ?
C22 N4 Al2 123.80(13) . . ?
N3 N4 Al2 127.59(12) . . ?
C9 N5 N6 109.94(15) . . ?
C9 N5 Al2 132.05(13) . . ?
N6 N5 Al2 117.81(12) . . ?
C4 N6 N5 105.95(16) . . ?
C13 N7 N8 108.76(16) . . ?
C13 N7 Al2 150.63(15) . . ?
N8 N7 Al2 82.14(10) . . ?
C18 N8 N7 107.09(16) . . ?
C18 N8 Al2 151.04(14) . . ?
N7 N8 Al2 57.58(9) . . ?
C25 N9 N10 110.03(15) . . ?
C25 N9 Al1 140.38(14) . . ?
N10 N9 Al1 108.37(11) . . ?
C30 N10 N9 105.94(15) . . ?
C40 N11 N12 106.93(15) . . ?
C40 N11 Al1 131.36(13) . . ?
N12 N11 Al1 120.98(11) . . ?
C45 N12 N11 108.55(15) . . ?
C45 N12 Al2 124.36(13) . . ?
N11 N12 Al2 125.84(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C36 C2 C3 111.62(19) . . ?
C36 C2 C1 111.0(2) . . ?
C3 C2 C1 112.21(19) . . ?
C36 C2 H2 107.3 . . ?
C3 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
N1 C3 C35 110.42(18) . . ?
N1 C3 C2 120.07(19) . . ?
C35 C3 C2 129.49(19) . . ?
N6 C4 C8 110.72(18) . . ?
N6 C4 C5 121.50(19) . . ?
C8 C4 C5 127.78(19) . . ?
C7 C5 C4 110.5(2) . . ?
C7 C5 C6 111.3(2) . . ?
C4 C5 C6 113.03(19) . . ?
C7 C5 H5 107.2 . . ?
C4 C5 H5 107.2 . . ?
C6 C5 H5 107.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 105.69(18) . . ?
C9 C8 H8 127.2 . . ?
C4 C8 H8 127.2 . . ?
N5 C9 C8 107.69(17) . . ?
N5 C9 C10 122.57(17) . . ?
C8 C9 C10 129.72(18) . . ?
C9 C10 C12 110.67(18) . . ?
C9 C10 C11 111.76(17) . . ?
C12 C10 C11 110.76(18) . . ?
C9 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C17 107.82(18) . . ?
N7 C13 C14 120.46(18) . . ?
C17 C13 C14 131.67(19) . . ?
C13 C14 C15 110.3(2) . . ?
C13 C14 C16 111.7(2) . . ?
C15 C14 C16 111.8(2) . . ?
C13 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 106.75(18) . . ?
C13 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
N8 C18 C17 109.54(18) . . ?
N8 C18 C19 120.75(18) . . ?
C17 C18 C19 129.63(19) . . ?
C18 C19 C21 112.0(2) . . ?
C18 C19 C20 109.3(2) . . ?
C21 C19 C20 112.5(2) . . ?
C18 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 108.65(18) . . ?
N4 C22 C52 121.59(18) . . ?
C23 C22 C52 129.76(18) . . ?
C24 C23 C22 106.59(18) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
N3 C24 C23 108.64(18) . . ?
N3 C24 C49 123.77(18) . . ?
C23 C24 C49 127.59(19) . . ?
N9 C25 C29 107.18(17) . . ?
N9 C25 C26 121.63(17) . . ?
C29 C25 C26 131.14(18) . . ?
C25 C26 C28 111.02(17) . . ?
C25 C26 C27 111.53(17) . . ?
C28 C26 C27 111.06(18) . . ?
C25 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 106.10(17) . . ?
C25 C29 H29 126.9 . . ?
C30 C29 H29 126.9 . . ?
N10 C30 C29 110.75(17) . . ?
N10 C30 C31 119.44(18) . . ?
C29 C30 C31 129.79(18) . . ?
C30 C31 C33 111.67(18) . . ?
C30 C31 C32 110.68(18) . . ?
C33 C31 C32 110.99(18) . . ?
C30 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 107.21(17) . . ?
N2 C34 C37 122.48(17) . . ?
C35 C34 C37 130.29(18) . . ?
C34 C35 C3 106.42(18) . . ?
C34 C35 H35 126.8 . . ?
C3 C35 H35 126.8 . . ?
C2 C36 H36A 109.5 . . ?
C2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 C38 111.27(17) . . ?
C34 C37 C39 111.48(18) . . ?
C38 C37 C39 110.5(2) . . ?
C34 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 C44 109.08(17) . . ?
N11 C40 C41 123.61(18) . . ?
C44 C40 C41 127.23(18) . . ?
C40 C41 C43 109.62(17) . . ?
C40 C41 C42 111.07(18) . . ?
C43 C41 C42 109.98(18) . . ?
C40 C41 H41 108.7 . . ?
C43 C41 H41 108.7 . . ?
C42 C41 H41 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 106.77(17) . . ?
C40 C44 H44 126.6 . . ?
C45 C44 H44 126.6 . . ?
N12 C45 C44 108.67(17) . . ?
N12 C45 C46 121.94(17) . . ?
C44 C45 C46 129.39(18) . . ?
C45 C46 C48 109.95(17) . . ?
C45 C46 C47 111.29(17) . . ?
C48 C46 C47 110.89(17) . . ?
C45 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C49 C50 110.3(2) . . ?
C24 C49 C51 109.68(19) . . ?
C50 C49 C51 111.7(2) . . ?
C24 C49 H49 108.4 . . ?
C50 C49 H49 108.4 . . ?
C51 C49 H49 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C52 C54 110.12(18) . . ?
C22 C52 C53 111.12(18) . . ?
C54 C52 C53 111.47(19) . . ?
C22 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C3 N1 N2 C34 -0.2(2) . . . . ?
C3 N1 N2 Al1 174.81(13) . . . . ?
N9 Al1 N2 C34 -2.5(2) . . . . ?
N3 Al1 N2 C34 117.3(2) . . . . ?
N11 Al1 N2 C34 -125.6(2) . . . . ?
N9 Al1 N2 N1 -175.24(12) . . . . ?
N3 Al1 N2 N1 -55.50(14) . . . . ?
N11 Al1 N2 N1 61.63(13) . . . . ?
N2 Al1 N3 C24 -43.96(19) . . . . ?
N9 Al1 N3 C24 78.07(18) . . . . ?
N11 Al1 N3 C24 -163.01(17) . . . . ?
N2 Al1 N3 N4 148.57(13) . . . . ?
N9 Al1 N3 N4 -89.40(14) . . . . ?
N11 Al1 N3 N4 29.52(15) . . . . ?
C24 N3 N4 C22 -0.3(2) . . . . ?
Al1 N3 N4 C22 169.60(12) . . . . ?
C24 N3 N4 Al2 -177.08(13) . . . . ?
Al1 N3 N4 Al2 -7.2(2) . . . . ?
N7 Al2 N4 C22 -56.20(17) . . . . ?
N5 Al2 N4 C22 64.05(16) . . . . ?
N12 Al2 N4 C22 171.65(14) . . . . ?
N8 Al2 N4 C22 -90.82(15) . . . . ?
N7 Al2 N4 N3 120.11(15) . . . . ?
N5 Al2 N4 N3 -119.64(15) . . . . ?
N12 Al2 N4 N3 -12.04(16) . . . . ?
N8 Al2 N4 N3 85.49(15) . . . . ?
N7 Al2 N5 C9 178.06(17) . . . . ?
N12 Al2 N5 C9 -56.36(19) . . . . ?
N4 Al2 N5 C9 53.84(19) . . . . ?
N8 Al2 N5 C9 173.40(16) . . . . ?
N7 Al2 N5 N6 3.89(16) . . . . ?
N12 Al2 N5 N6 129.47(13) . . . . ?
N4 Al2 N5 N6 -120.33(13) . . . . ?
N8 Al2 N5 N6 -0.8(2) . . . . ?
C9 N5 N6 C4 -0.4(2) . . . . ?
Al2 N5 N6 C4 175.01(14) . . . . ?
N5 Al2 N7 C13 -61.9(3) . . . . ?
N12 Al2 N7 C13 -179.4(3) . . . . ?
N4 Al2 N7 C13 53.3(3) . . . . ?
N8 Al2 N7 C13 114.6(3) . . . . ?
N5 Al2 N7 N8 -176.49(10) . . . . ?
N12 Al2 N7 N8 65.97(12) . . . . ?
N4 Al2 N7 N8 -61.29(12) . . . . ?
C13 N7 N8 C18 0.8(2) . . . . ?
Al2 N7 N8 C18 152.76(14) . . . . ?
C13 N7 N8 Al2 -151.91(17) . . . . ?
N2 Al1 N9 C25 -86.5(2) . . . . ?
N3 Al1 N9 C25 152.6(2) . . . . ?
N11 Al1 N9 C25 36.2(2) . . . . ?
N2 Al1 N9 N10 78.73(13) . . . . ?
N3 Al1 N9 N10 -42.15(13) . . . . ?
N11 Al1 N9 N10 -158.58(11) . . . . ?
C25 N9 N10 C30 -0.4(2) . . . . ?
Al1 N9 N10 C30 -170.45(13) . . . . ?
C40 N11 N12 C45 0.26(18) . . . . ?
Al1 N11 N12 C45 -171.02(12) . . . . ?
C40 N11 N12 Al2 -167.36(12) . . . . ?
Al1 N11 N12 Al2 21.36(18) . . . . ?
N7 Al2 N12 C45 66.26(16) . . . . ?
N5 Al2 N12 C45 -55.33(15) . . . . ?
N4 Al2 N12 C45 -161.75(14) . . . . ?
N8 Al2 N12 C45 102.70(15) . . . . ?
N7 Al2 N12 N11 -127.99(13) . . . . ?
N5 Al2 N12 N11 110.42(14) . . . . ?
N4 Al2 N12 N11 4.00(15) . . . . ?
N8 Al2 N12 N11 -91.55(14) . . . . ?
N2 N1 C3 C35 0.5(2) . . . . ?
N2 N1 C3 C2 -177.97(18) . . . . ?
C36 C2 C3 N1 -57.5(3) . . . . ?
C1 C2 C3 N1 177.2(2) . . . . ?
C36 C2 C3 C35 124.3(3) . . . . ?
C1 C2 C3 C35 -0.9(3) . . . . ?
N5 N6 C4 C8 0.7(2) . . . . ?
N5 N6 C4 C5 -179.76(19) . . . . ?
N6 C4 C5 C7 -115.7(3) . . . . ?
C8 C4 C5 C7 63.7(3) . . . . ?
N6 C4 C5 C6 9.8(3) . . . . ?
C8 C4 C5 C6 -170.8(2) . . . . ?
N6 C4 C8 C9 -0.8(3) . . . . ?
C5 C4 C8 C9 179.7(2) . . . . ?
N6 N5 C9 C8 -0.1(2) . . . . ?
Al2 N5 C9 C8 -174.61(15) . . . . ?
N6 N5 C9 C10 178.55(17) . . . . ?
Al2 N5 C9 C10 4.0(3) . . . . ?
C4 C8 C9 N5 0.5(2) . . . . ?
C4 C8 C9 C10 -178.0(2) . . . . ?
N5 C9 C10 C12 132.7(2) . . . . ?
C8 C9 C10 C12 -48.9(3) . . . . ?
N5 C9 C10 C11 -103.3(2) . . . . ?
C8 C9 C10 C11 75.0(3) . . . . ?
N8 N7 C13 C17 -1.9(2) . . . . ?
Al2 N7 C13 C17 -109.9(3) . . . . ?
N8 N7 C13 C14 -179.52(18) . . . . ?
Al2 N7 C13 C14 72.5(4) . . . . ?
N7 C13 C14 C15 75.6(3) . . . . ?
C17 C13 C14 C15 -101.4(3) . . . . ?
N7 C13 C14 C16 -159.4(2) . . . . ?
C17 C13 C14 C16 23.6(4) . . . . ?
N7 C13 C17 C18 2.1(2) . . . . ?
C14 C13 C17 C18 179.4(2) . . . . ?
N7 N8 C18 C17 0.5(2) . . . . ?
Al2 N8 C18 C17 53.5(4) . . . . ?
N7 N8 C18 C19 -176.58(18) . . . . ?
Al2 N8 C18 C19 -123.6(3) . . . . ?
C13 C17 C18 N8 -1.7(2) . . . . ?
C13 C17 C18 C19 175.1(2) . . . . ?
N8 C18 C19 C21 -128.1(2) . . . . ?
C17 C18 C19 C21 55.5(3) . . . . ?
N8 C18 C19 C20 106.5(2) . . . . ?
C17 C18 C19 C20 -69.9(3) . . . . ?
N3 N4 C22 C23 0.3(2) . . . . ?
Al2 N4 C22 C23 177.21(13) . . . . ?
N3 N4 C22 C52 -179.47(16) . . . . ?
Al2 N4 C22 C52 -2.6(3) . . . . ?
N4 C22 C23 C24 -0.2(2) . . . . ?
C52 C22 C23 C24 179.6(2) . . . . ?
N4 N3 C24 C23 0.2(2) . . . . ?
Al1 N3 C24 C23 -168.61(14) . . . . ?
N4 N3 C24 C49 -178.63(19) . . . . ?
Al1 N3 C24 C49 12.5(3) . . . . ?
C22 C23 C24 N3 0.0(2) . . . . ?
C22 C23 C24 C49 178.7(2) . . . . ?
N10 N9 C25 C29 0.3(2) . . . . ?
Al1 N9 C25 C29 165.45(16) . . . . ?
N10 N9 C25 C26 178.03(17) . . . . ?
Al1 N9 C25 C26 -16.9(3) . . . . ?
N9 C25 C26 C28 -84.9(2) . . . . ?
C29 C25 C26 C28 92.2(3) . . . . ?
N9 C25 C26 C27 150.70(19) . . . . ?
C29 C25 C26 C27 -32.2(3) . . . . ?
N9 C25 C29 C30 -0.2(2) . . . . ?
C26 C25 C29 C30 -177.5(2) . . . . ?
N9 N10 C30 C29 0.3(2) . . . . ?
N9 N10 C30 C31 178.73(17) . . . . ?
C25 C29 C30 N10 -0.1(2) . . . . ?
C25 C29 C30 C31 -178.3(2) . . . . ?
N10 C30 C31 C33 164.92(18) . . . . ?
C29 C30 C31 C33 -17.0(3) . . . . ?
N10 C30 C31 C32 -70.9(2) . . . . ?
C29 C30 C31 C32 107.2(3) . . . . ?
N1 N2 C34 C35 -0.2(2) . . . . ?
Al1 N2 C34 C35 -173.01(17) . . . . ?
N1 N2 C34 C37 -178.77(17) . . . . ?
Al1 N2 C34 C37 8.5(3) . . . . ?
N2 C34 C35 C3 0.5(2) . . . . ?
C37 C34 C35 C3 178.9(2) . . . . ?
N1 C3 C35 C34 -0.7(2) . . . . ?
C2 C3 C35 C34 177.6(2) . . . . ?
N2 C34 C37 C38 84.6(2) . . . . ?
C35 C34 C37 C38 -93.5(3) . . . . ?
N2 C34 C37 C39 -151.6(2) . . . . ?
C35 C34 C37 C39 30.3(3) . . . . ?
N12 N11 C40 C44 -0.4(2) . . . . ?
Al1 N11 C40 C44 169.62(13) . . . . ?
N12 N11 C40 C41 176.47(16) . . . . ?
Al1 N11 C40 C41 -13.5(3) . . . . ?
N11 C40 C41 C43 -104.2(2) . . . . ?
C44 C40 C41 C43 72.1(3) . . . . ?
N11 C40 C41 C42 134.1(2) . . . . ?
C44 C40 C41 C42 -49.6(3) . . . . ?
N11 C40 C44 C45 0.4(2) . . . . ?
C41 C40 C44 C45 -176.34(18) . . . . ?
N11 N12 C45 C44 0.0(2) . . . . ?
Al2 N12 C45 C44 167.83(13) . . . . ?
N11 N12 C45 C46 -179.96(16) . . . . ?
Al2 N12 C45 C46 -12.1(2) . . . . ?
C40 C44 C45 N12 -0.2(2) . . . . ?
C40 C44 C45 C46 179.71(18) . . . . ?
N12 C45 C46 C48 -127.95(19) . . . . ?
C44 C45 C46 C48 52.1(3) . . . . ?
N12 C45 C46 C47 108.8(2) . . . . ?
C44 C45 C46 C47 -71.2(3) . . . . ?
N3 C24 C49 C50 -132.9(2) . . . . ?
C23 C24 C49 C50 48.4(3) . . . . ?
N3 C24 C49 C51 103.7(2) . . . . ?
C23 C24 C49 C51 -74.9(3) . . . . ?
N4 C22 C52 C54 124.9(2) . . . . ?
C23 C22 C52 C54 -54.8(3) . . . . ?
N4 C22 C52 C53 -111.1(2) . . . . ?
C23 C22 C52 C53 69.2(3) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044



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

data_7_mo_fk227_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2358939'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H65 N6 O Sc'
_chemical_formula_weight         654.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7097(5)
_cell_length_b                   22.2896(11)
_cell_length_c                   18.4502(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.3030(10)
_cell_angle_gamma                90
_cell_volume                     3901.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    261
_cell_measurement_theta_min      1.826
_cell_measurement_theta_max      22.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   0.6719
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52769
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         26.205
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7822
_reflns_number_gt                6153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+1.8861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7822
_refine_ls_number_parameters     474
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15327(17) 0.56663(7) 0.21026(9) 0.0193(3) Uani 1 1 d . . . . .
Sc1 Sc 0.36209(3) 0.44225(2) 0.27109(2) 0.01737(9) Uani 1 1 d . . . . .
O1 O 0.56735(12) 0.48661(5) 0.28341(7) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.29005(15) 0.52601(6) 0.30963(7) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.23306(15) 0.51850(6) 0.23456(7) 0.0200(3) Uani 1 1 d . . . . .
N3 N 0.36231(14) 0.40489(6) 0.16289(8) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.24640(14) 0.38444(6) 0.18798(8) 0.0207(3) Uani 1 1 d . . . . .
N5 N 0.45228(15) 0.36380(6) 0.33405(8) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.34412(15) 0.38773(6) 0.36389(8) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.15858(18) 0.60603(7) 0.26922(9) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.1123 0.6437 0.2681 0.026 Uiso 1 1 calc R U . . .
C3 C 0.24617(17) 0.57883(7) 0.33070(9) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.07844(18) 0.57135(8) 0.12958(9) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.1885(2) 0.57364(9) 0.08102(10) 0.0309(4) Uani 1 1 d . . . . .
H5A H 0.1405 0.5765 0.0287 0.046 Uiso 1 1 calc R U . . .
H5B H 0.2459 0.5371 0.0887 0.046 Uiso 1 1 calc R U . . .
H5C H 0.2493 0.6087 0.0946 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0148(2) 0.51577(8) 0.10794(10) 0.0303(4) Uani 1 1 d . . . . .
H6A H -0.0634 0.5188 0.0558 0.045 Uiso 1 1 calc R U . . .
H6B H -0.0845 0.5134 0.1392 0.045 Uiso 1 1 calc R U . . .
H6C H 0.0441 0.4796 0.1151 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0126(2) 0.62780(8) 0.11714(11) 0.0298(4) Uani 1 1 d . . . . .
H7A H -0.0605 0.6303 0.0648 0.045 Uiso 1 1 calc R U . . .
H7B H 0.0472 0.6632 0.1305 0.045 Uiso 1 1 calc R U . . .
H7C H -0.0830 0.6261 0.1481 0.045 Uiso 1 1 calc R U . . .
C8 C 0.29204(18) 0.60191(7) 0.40954(9) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.1621(2) 0.60718(9) 0.44411(11) 0.0317(4) Uani 1 1 d . . . . .
H9A H 0.0932 0.6342 0.4140 0.048 Uiso 1 1 calc R U . . .
H9B H 0.1904 0.6232 0.4946 0.048 Uiso 1 1 calc R U . . .
H9C H 0.1196 0.5675 0.4458 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3584(2) 0.66424(8) 0.40779(10) 0.0281(4) Uani 1 1 d . . . . .
H10A H 0.4411 0.6613 0.3854 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3871 0.6797 0.4585 0.042 Uiso 1 1 calc R U . . .
H10C H 0.2894 0.6916 0.3783 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3987(2) 0.55972(8) 0.45638(10) 0.0290(4) Uani 1 1 d . . . . .
H11A H 0.3557 0.5202 0.4584 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4276 0.5759 0.5067 0.043 Uiso 1 1 calc R U . . .
H11C H 0.4814 0.5560 0.4341 0.043 Uiso 1 1 calc R U . . .
C12 C 0.17931(17) 0.34343(7) 0.13998(9) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.25091(18) 0.33698(7) 0.08264(10) 0.0228(4) Uani 1 1 d . . . . .
H13 H 0.2269 0.3111 0.0409 0.027 Uiso 1 1 calc R U . . .
C14 C 0.36520(18) 0.37626(7) 0.09898(9) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.05131(18) 0.31063(8) 0.15480(10) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.1028(2) 0.25776(10) 0.20699(13) 0.0435(6) Uani 1 1 d . . . . .
H16A H 0.1564 0.2298 0.1826 0.065 Uiso 1 1 calc R U . . .
H16B H 0.0215 0.2369 0.2188 0.065 Uiso 1 1 calc R U . . .
H16C H 0.1634 0.2728 0.2528 0.065 Uiso 1 1 calc R U . . .
C17 C -0.0374(2) 0.28676(9) 0.08223(11) 0.0345(5) Uani 1 1 d . . . . .
H17A H -0.0674 0.3202 0.0481 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1206 0.2662 0.0922 0.052 Uiso 1 1 calc R U . . .
H17C H 0.0187 0.2585 0.0598 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0378(2) 0.35256(10) 0.19142(13) 0.0395(5) Uani 1 1 d . . . . .
H18A H -0.0740 0.3854 0.1573 0.059 Uiso 1 1 calc R U . . .
H18B H 0.0204 0.3691 0.2371 0.059 Uiso 1 1 calc R U . . .
H18C H -0.1169 0.3302 0.2034 0.059 Uiso 1 1 calc R U . . .
C19 C 0.47969(18) 0.38715(8) 0.05641(10) 0.0235(4) Uani 1 1 d . . . . .
C20 C 0.5761(3) 0.43790(10) 0.09107(13) 0.0491(6) Uani 1 1 d . . . . .
H20A H 0.6506 0.4436 0.0633 0.074 Uiso 1 1 calc R U . . .
H20B H 0.6186 0.4279 0.1427 0.074 Uiso 1 1 calc R U . . .
H20C H 0.5213 0.4750 0.0896 0.074 Uiso 1 1 calc R U . . .
C21 C 0.5671(2) 0.32995(9) 0.05658(13) 0.0395(5) Uani 1 1 d . . . . .
H21A H 0.5056 0.2971 0.0340 0.059 Uiso 1 1 calc R U . . .
H21B H 0.6116 0.3193 0.1078 0.059 Uiso 1 1 calc R U . . .
H21C H 0.6402 0.3368 0.0281 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4113(2) 0.40275(11) -0.02396(11) 0.0419(5) Uani 1 1 d . . . . .
H22A H 0.4850 0.4101 -0.0519 0.063 Uiso 1 1 calc R U . . .
H22B H 0.3534 0.4389 -0.0249 0.063 Uiso 1 1 calc R U . . .
H22C H 0.3518 0.3693 -0.0465 0.063 Uiso 1 1 calc R U . . .
C23 C 0.29606(18) 0.34442(8) 0.40273(10) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.3724(2) 0.29229(8) 0.39860(10) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.3618 0.2549 0.4214 0.033 Uiso 1 1 calc R U . . .
C25 C 0.46778(18) 0.30592(7) 0.35419(10) 0.0225(4) Uani 1 1 d . . . . .
C26 C 0.17615(19) 0.35476(8) 0.44181(10) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.0671(2) 0.30473(9) 0.42036(11) 0.0341(5) Uani 1 1 d . . . . .
H27A H 0.0296 0.3057 0.3667 0.051 Uiso 1 1 calc R U . . .
H27B H -0.0100 0.3107 0.4464 0.051 Uiso 1 1 calc R U . . .
H27C H 0.1119 0.2658 0.4343 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1046(2) 0.41489(9) 0.41897(15) 0.0483(6) Uani 1 1 d . . . . .
H28A H 0.0699 0.4157 0.3651 0.072 Uiso 1 1 calc R U . . .
H28B H 0.1727 0.4474 0.4336 0.072 Uiso 1 1 calc R U . . .
H28C H 0.0254 0.4202 0.4436 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2330(2) 0.35241(10) 0.52589(11) 0.0395(5) Uani 1 1 d . . . . .
H29A H 0.2804 0.3139 0.5393 0.059 Uiso 1 1 calc R U . . .
H29B H 0.1547 0.3566 0.5514 0.059 Uiso 1 1 calc R U . . .
H29C H 0.3003 0.3852 0.5408 0.059 Uiso 1 1 calc R U . . .
C30 C 0.57231(19) 0.26566(8) 0.32747(10) 0.0257(4) Uani 1 1 d . U . . .
C34 C 0.7079(2) 0.46327(10) 0.31226(13) 0.0393(5) Uani 1 1 d . U . . .
H34A H 0.7303 0.4306 0.2803 0.047 Uiso 0.65(2) 1 calc R U P A 1
H34B H 0.7162 0.4476 0.3632 0.047 Uiso 0.65(2) 1 calc R U P A 1
H34C H 0.7081 0.4368 0.3554 0.047 Uiso 0.35(2) 1 calc R U P A 2
H34D H 0.7410 0.4399 0.2736 0.047 Uiso 0.35(2) 1 calc R U P A 2
C37 C 0.5780(2) 0.54889(8) 0.26016(13) 0.0370(5) Uani 1 1 d . U . . .
H37A H 0.5524 0.5766 0.2971 0.044 Uiso 0.65(2) 1 calc R U P A 1
H37B H 0.5135 0.5560 0.2116 0.044 Uiso 0.65(2) 1 calc R U P A 1
H37C H 0.5277 0.5763 0.2879 0.044 Uiso 0.35(2) 1 calc R U P A 2
H37D H 0.5389 0.5537 0.2064 0.044 Uiso 0.35(2) 1 calc R U P A 2
C31 C 0.5138(4) 0.19939(14) 0.3191(2) 0.0320(8) Uani 0.668(5) 1 d . U P B 1
H31A H 0.4212 0.1990 0.2852 0.048 Uiso 0.668(5) 1 calc R U P B 1
H31B H 0.5049 0.1842 0.3678 0.048 Uiso 0.668(5) 1 calc R U P B 1
H31C H 0.5791 0.1738 0.2992 0.048 Uiso 0.668(5) 1 calc R U P B 1
C32 C 0.7082(4) 0.26748(18) 0.3796(2) 0.0410(9) Uani 0.668(5) 1 d . U P B 1
H32A H 0.7757 0.2421 0.3613 0.062 Uiso 0.668(5) 1 calc R U P B 1
H32B H 0.6971 0.2527 0.4281 0.062 Uiso 0.668(5) 1 calc R U P B 1
H32C H 0.7430 0.3089 0.3846 0.062 Uiso 0.668(5) 1 calc R U P B 1
C33 C 0.5844(4) 0.28460(14) 0.24829(18) 0.0368(9) Uani 0.668(5) 1 d . U P B 1
H33A H 0.6521 0.2585 0.2311 0.055 Uiso 0.668(5) 1 calc R U P B 1
H33B H 0.6168 0.3263 0.2491 0.055 Uiso 0.668(5) 1 calc R U P B 1
H33C H 0.4920 0.2810 0.2146 0.055 Uiso 0.668(5) 1 calc R U P B 1
C35 C 0.8069(7) 0.5167(3) 0.3120(5) 0.0417(13) Uani 0.65(2) 1 d . U P A 1
H35A H 0.8297 0.5363 0.3613 0.050 Uiso 0.65(2) 1 calc R U P A 1
H35B H 0.8956 0.5039 0.2983 0.050 Uiso 0.65(2) 1 calc R U P A 1
C36 C 0.7250(6) 0.5586(3) 0.2544(5) 0.0380(12) Uani 0.65(2) 1 d . U P A 1
H36A H 0.7537 0.6008 0.2656 0.046 Uiso 0.65(2) 1 calc R U P A 1
H36B H 0.7387 0.5483 0.2043 0.046 Uiso 0.65(2) 1 calc R U P A 1
C31A C 0.5032(9) 0.2213(4) 0.2831(6) 0.058(2) Uani 0.332(5) 1 d . U P B 2
H31D H 0.4421 0.1993 0.3098 0.086 Uiso 0.332(5) 1 calc R U P B 2
H31E H 0.5721 0.1937 0.2695 0.086 Uiso 0.332(5) 1 calc R U P B 2
H31F H 0.4458 0.2391 0.2381 0.086 Uiso 0.332(5) 1 calc R U P B 2
C32A C 0.6801(8) 0.2392(4) 0.4007(4) 0.0424(18) Uani 0.332(5) 1 d . U P B 2
H32D H 0.7543 0.2158 0.3853 0.064 Uiso 0.332(5) 1 calc R U P B 2
H32E H 0.6279 0.2135 0.4285 0.064 Uiso 0.332(5) 1 calc R U P B 2
H32F H 0.7227 0.2726 0.4323 0.064 Uiso 0.332(5) 1 calc R U P B 2
C33A C 0.6744(7) 0.3037(3) 0.2905(4) 0.0332(16) Uani 0.332(5) 1 d . U P B 2
H33D H 0.7392 0.2769 0.2721 0.050 Uiso 0.332(5) 1 calc R U P B 2
H33E H 0.7284 0.3312 0.3273 0.050 Uiso 0.332(5) 1 calc R U P B 2
H33F H 0.6194 0.3268 0.2491 0.050 Uiso 0.332(5) 1 calc R U P B 2
C35A C 0.7985(15) 0.5147(6) 0.3344(9) 0.043(2) Uani 0.35(2) 1 d . U P A 2
H35C H 0.8973 0.5055 0.3323 0.052 Uiso 0.35(2) 1 calc R U P A 2
H35D H 0.7950 0.5278 0.3852 0.052 Uiso 0.35(2) 1 calc R U P A 2
C36A C 0.7388(11) 0.5610(7) 0.2791(10) 0.043(2) Uani 0.35(2) 1 d . U P A 2
H36C H 0.7788 0.5574 0.2342 0.052 Uiso 0.35(2) 1 calc R U P A 2
H36D H 0.7589 0.6017 0.3001 0.052 Uiso 0.35(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.343(2) . ?
C1 C2 1.390(2) . ?
C1 C4 1.514(2) . ?
Sc1 N4 2.1306(14) . ?
Sc1 N2 2.1338(14) . ?
Sc1 N6 2.1368(14) . ?
Sc1 N3 2.1634(14) . ?
Sc1 N1 2.1663(14) . ?
Sc1 N5 2.1772(14) . ?
Sc1 O1 2.1928(12) . ?
O1 C34 1.452(2) . ?
O1 C37 1.463(2) . ?
N1 C3 1.338(2) . ?
N1 N2 1.3878(19) . ?
N3 C14 1.346(2) . ?
N3 N4 1.3823(19) . ?
N4 C12 1.341(2) . ?
N5 C25 1.342(2) . ?
N5 N6 1.3918(19) . ?
N6 C23 1.344(2) . ?
C2 C3 1.402(2) . ?
C3 C8 1.517(2) . ?
C4 C7 1.527(2) . ?
C4 C5 1.535(3) . ?
C4 C6 1.536(2) . ?
C8 C11 1.524(2) . ?
C8 C10 1.535(2) . ?
C8 C9 1.535(2) . ?
C12 C13 1.392(2) . ?
C12 C15 1.516(2) . ?
C13 C14 1.395(2) . ?
C14 C19 1.511(2) . ?
C15 C17 1.525(3) . ?
C15 C18 1.525(3) . ?
C15 C16 1.536(3) . ?
C19 C20 1.520(3) . ?
C19 C22 1.530(3) . ?
C19 C21 1.531(3) . ?
C23 C24 1.389(2) . ?
C23 C26 1.512(2) . ?
C24 C25 1.394(2) . ?
C25 C30 1.514(2) . ?
C26 C28 1.527(3) . ?
C26 C27 1.531(3) . ?
C26 C29 1.533(3) . ?
C30 C31A 1.365(8) . ?
C30 C32 1.459(4) . ?
C30 C33 1.549(3) . ?
C30 C33A 1.566(6) . ?
C30 C31 1.578(3) . ?
C30 C32A 1.633(7) . ?
C34 C35A 1.449(11) . ?
C34 C35 1.531(6) . ?
C37 C36 1.469(6) . ?
C37 C36A 1.549(11) . ?
C35 C36 1.506(7) . ?
C35A C36A 1.480(13) . ?

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
N2 C1 C2 108.70(14) . . ?
N2 C1 C4 120.36(14) . . ?
C2 C1 C4 130.92(15) . . ?
N4 Sc1 N2 94.03(5) . . ?
N4 Sc1 N6 96.45(5) . . ?
N2 Sc1 N6 124.29(5) . . ?
N4 Sc1 N3 37.55(5) . . ?
N2 Sc1 N3 97.53(5) . . ?
N6 Sc1 N3 122.47(5) . . ?
N4 Sc1 N1 126.86(5) . . ?
N2 Sc1 N1 37.65(5) . . ?
N6 Sc1 N1 98.04(5) . . ?
N3 Sc1 N1 134.31(5) . . ?
N4 Sc1 N5 89.36(5) . . ?
N2 Sc1 N5 161.92(5) . . ?
N6 Sc1 N5 37.63(5) . . ?
N3 Sc1 N5 95.96(5) . . ?
N1 Sc1 N5 129.67(5) . . ?
N4 Sc1 O1 132.49(5) . . ?
N2 Sc1 O1 97.64(5) . . ?
N6 Sc1 O1 113.64(5) . . ?
N3 Sc1 O1 95.14(5) . . ?
N1 Sc1 O1 85.83(5) . . ?
N5 Sc1 O1 93.06(5) . . ?
C34 O1 C37 109.15(14) . . ?
C34 O1 Sc1 129.73(11) . . ?
C37 O1 Sc1 121.11(11) . . ?
C3 N1 N2 108.19(13) . . ?
C3 N1 Sc1 177.54(12) . . ?
N2 N1 Sc1 69.91(8) . . ?
C1 N2 N1 108.41(13) . . ?
C1 N2 Sc1 178.71(12) . . ?
N1 N2 Sc1 72.44(8) . . ?
C14 N3 N4 107.90(13) . . ?
C14 N3 Sc1 174.23(12) . . ?
N4 N3 Sc1 69.94(8) . . ?
C12 N4 N3 108.62(13) . . ?
C12 N4 Sc1 174.23(12) . . ?
N3 N4 Sc1 72.51(8) . . ?
C25 N5 N6 107.97(13) . . ?
C25 N5 Sc1 158.17(13) . . ?
N6 N5 Sc1 69.61(8) . . ?
C23 N6 N5 108.21(13) . . ?
C23 N6 Sc1 158.87(13) . . ?
N5 N6 Sc1 72.76(8) . . ?
C1 C2 C3 105.95(14) . . ?
N1 C3 C2 108.74(14) . . ?
N1 C3 C8 122.03(14) . . ?
C2 C3 C8 129.22(15) . . ?
C1 C4 C7 110.26(14) . . ?
C1 C4 C5 109.16(14) . . ?
C7 C4 C5 109.74(15) . . ?
C1 C4 C6 109.40(14) . . ?
C7 C4 C6 109.60(15) . . ?
C5 C4 C6 108.66(15) . . ?
C3 C8 C11 111.07(14) . . ?
C3 C8 C10 109.00(14) . . ?
C11 C8 C10 109.45(15) . . ?
C3 C8 C9 108.96(14) . . ?
C11 C8 C9 109.33(15) . . ?
C10 C8 C9 109.00(14) . . ?
N4 C12 C13 108.75(15) . . ?
N4 C12 C15 120.74(15) . . ?
C13 C12 C15 130.44(15) . . ?
C12 C13 C14 105.91(15) . . ?
N3 C14 C13 108.82(15) . . ?
N3 C14 C19 122.28(15) . . ?
C13 C14 C19 128.89(15) . . ?
C12 C15 C17 109.96(15) . . ?
C12 C15 C18 110.38(14) . . ?
C17 C15 C18 109.58(16) . . ?
C12 C15 C16 108.23(15) . . ?
C17 C15 C16 109.28(16) . . ?
C18 C15 C16 109.39(17) . . ?
C14 C19 C20 110.87(15) . . ?
C14 C19 C22 108.97(15) . . ?
C20 C19 C22 109.86(17) . . ?
C14 C19 C21 109.52(14) . . ?
C20 C19 C21 109.10(17) . . ?
C22 C19 C21 108.48(16) . . ?
N6 C23 C24 108.76(15) . . ?
N6 C23 C26 122.34(15) . . ?
C24 C23 C26 128.89(16) . . ?
C23 C24 C25 106.21(15) . . ?
N5 C25 C24 108.82(15) . . ?
N5 C25 C30 121.54(15) . . ?
C24 C25 C30 129.60(15) . . ?
C23 C26 C28 110.68(15) . . ?
C23 C26 C27 109.04(15) . . ?
C28 C26 C27 108.62(17) . . ?
C23 C26 C29 109.23(15) . . ?
C28 C26 C29 110.72(17) . . ?
C27 C26 C29 108.49(15) . . ?
C31A C30 C25 110.3(4) . . ?
C32 C30 C25 110.10(19) . . ?
C32 C30 C33 112.0(2) . . ?
C25 C30 C33 109.66(16) . . ?
C31A C30 C33A 114.0(5) . . ?
C25 C30 C33A 110.6(2) . . ?
C32 C30 C31 110.3(2) . . ?
C25 C30 C31 109.54(19) . . ?
C33 C30 C31 105.1(2) . . ?
C31A C30 C32A 112.4(6) . . ?
C25 C30 C32A 107.5(3) . . ?
C33A C30 C32A 101.7(4) . . ?
C35A C34 O1 106.6(6) . . ?
O1 C34 C35 105.2(3) . . ?
O1 C37 C36 106.9(3) . . ?
O1 C37 C36A 103.3(6) . . ?
C36 C35 C34 104.3(5) . . ?
C37 C36 C35 103.5(4) . . ?
C34 C35A C36A 103.5(9) . . ?
C35A C36A C37 105.2(9) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.048



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

data_1-CO2_mo_fk139_0m
_database_code_depnum_ccdc_archive 'CCDC 2358942'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H57 Al N6 O4'
_chemical_formula_weight         652.84

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   12.7837(12)
_cell_length_b                   21.0258(19)
_cell_length_c                   28.522(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7666.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    248
_cell_measurement_theta_min      2.605
_cell_measurement_theta_max      23.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   0.6814
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57763
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6769
_reflns_number_gt                4703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+3.1291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6769
_refine_ls_number_parameters     504
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28362(15) 0.41529(10) 0.46907(7) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.35108(16) 0.40094(9) 0.50501(7) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.3320 0.3934 0.5367 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45313(15) 0.39927(9) 0.48686(7) 0.0192(4) Uani 1 1 d . . . . .
C4 C 0.16510(16) 0.41942(11) 0.47105(7) 0.0249(5) Uani 1 1 d . . . . .
C5 C 0.12514(17) 0.48649(11) 0.45970(8) 0.0311(5) Uani 1 1 d . . . . .
H5A H 0.1510 0.4995 0.4288 0.047 Uiso 1 1 calc R U . . .
H5B H 0.1504 0.5164 0.4835 0.047 Uiso 1 1 calc R U . . .
H5C H 0.0485 0.4865 0.4595 0.047 Uiso 1 1 calc R U . . .
C6 C 0.13059(17) 0.40323(13) 0.52131(8) 0.0364(6) Uani 1 1 d . . . . .
H6A H 0.0542 0.4058 0.5235 0.055 Uiso 1 1 calc R U . . .
H6B H 0.1622 0.4335 0.5433 0.055 Uiso 1 1 calc R U . . .
H6C H 0.1534 0.3600 0.5292 0.055 Uiso 1 1 calc R U . . .
C7 C 0.11592(17) 0.36990(11) 0.43831(8) 0.0348(6) Uani 1 1 d . . . . .
H7A H 0.1338 0.3801 0.4058 0.052 Uiso 1 1 calc R U . . .
H7B H 0.0397 0.3704 0.4421 0.052 Uiso 1 1 calc R U . . .
H7C H 0.1428 0.3276 0.4462 0.052 Uiso 1 1 calc R U . . .
C8 C 0.55153(16) 0.38099(10) 0.51346(7) 0.0225(5) Uani 1 1 d . . . . .
C9 C 0.64696(16) 0.41722(10) 0.49549(7) 0.0253(5) Uani 1 1 d . . . . .
H9A H 0.6611 0.4049 0.4630 0.038 Uiso 1 1 calc R U . . .
H9B H 0.7077 0.4070 0.5150 0.038 Uiso 1 1 calc R U . . .
H9C H 0.6332 0.4630 0.4969 0.038 Uiso 1 1 calc R U . . .
C10 C 0.56774(17) 0.30911(10) 0.50792(8) 0.0276(5) Uani 1 1 d . . . . .
H10A H 0.5773 0.2989 0.4747 0.041 Uiso 1 1 calc R U . . .
H10B H 0.5063 0.2865 0.5200 0.041 Uiso 1 1 calc R U . . .
H10C H 0.6299 0.2960 0.5256 0.041 Uiso 1 1 calc R U . . .
C11 C 0.53697(18) 0.39667(12) 0.56548(7) 0.0337(6) Uani 1 1 d . . . . .
H11A H 0.5242 0.4424 0.5691 0.051 Uiso 1 1 calc R U . . .
H11B H 0.6003 0.3849 0.5828 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4772 0.3728 0.5778 0.051 Uiso 1 1 calc R U . . .
C12 C 0.71662(18) 0.49960(11) 0.28055(8) 0.0297(5) Uani 1 1 d . . . . .
C13 C 0.68434(17) 0.45560(10) 0.24835(8) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.7058 0.4536 0.2165 0.034 Uiso 1 1 calc R U . . .
C14 C 0.61420(16) 0.41404(10) 0.27037(7) 0.0226(5) Uani 1 1 d . . . . .
C19 C 0.56183(16) 0.35649(11) 0.24813(7) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.57667(19) 0.35972(12) 0.19489(8) 0.0345(6) Uani 1 1 d . . . . .
H20A H 0.5419 0.3233 0.1802 0.052 Uiso 1 1 calc R U . . .
H20B H 0.6515 0.3587 0.1875 0.052 Uiso 1 1 calc R U . . .
H20C H 0.5461 0.3993 0.1829 0.052 Uiso 1 1 calc R U . . .
C21 C 0.44479(17) 0.35494(12) 0.25907(8) 0.0324(6) Uani 1 1 d . . . . .
H21A H 0.4121 0.3944 0.2480 0.049 Uiso 1 1 calc R U . . .
H21B H 0.4346 0.3510 0.2930 0.049 Uiso 1 1 calc R U . . .
H21C H 0.4126 0.3185 0.2432 0.049 Uiso 1 1 calc R U . . .
C22 C 0.61531(18) 0.29588(10) 0.26599(8) 0.0302(5) Uani 1 1 d . . . . .
H22A H 0.5845 0.2587 0.2505 0.045 Uiso 1 1 calc R U . . .
H22B H 0.6053 0.2923 0.3000 0.045 Uiso 1 1 calc R U . . .
H22C H 0.6903 0.2978 0.2590 0.045 Uiso 1 1 calc R U . . .
C23 C 0.67482(16) 0.28289(10) 0.38916(7) 0.0224(5) Uani 1 1 d . . . . .
C24 C 0.61196(16) 0.22905(10) 0.38605(7) 0.0222(5) Uani 1 1 d . . . . .
H24 H 0.6347 0.1861 0.3874 0.027 Uiso 1 1 calc R U . . .
C25 C 0.50912(16) 0.25019(10) 0.38062(7) 0.0226(5) Uani 1 1 d . . . . .
C26 C 0.79151(16) 0.29055(10) 0.39499(8) 0.0244(5) Uani 1 1 d . . . . .
C27 C 0.82573(17) 0.35645(10) 0.37783(8) 0.0284(5) Uani 1 1 d . . . . .
H27A H 0.9018 0.3605 0.3808 0.043 Uiso 1 1 calc R U . . .
H27B H 0.7916 0.3893 0.3968 0.043 Uiso 1 1 calc R U . . .
H27C H 0.8056 0.3617 0.3449 0.043 Uiso 1 1 calc R U . . .
C28 C 0.84781(17) 0.23915(11) 0.36634(8) 0.0340(6) Uani 1 1 d . . . . .
H28A H 0.8296 0.2438 0.3331 0.051 Uiso 1 1 calc R U . . .
H28B H 0.8262 0.1970 0.3774 0.051 Uiso 1 1 calc R U . . .
H28C H 0.9236 0.2438 0.3702 0.051 Uiso 1 1 calc R U . . .
C29 C 0.82108(17) 0.28289(11) 0.44686(8) 0.0300(5) Uani 1 1 d . . . . .
H29A H 0.8014 0.2403 0.4576 0.045 Uiso 1 1 calc R U . . .
H29B H 0.7840 0.3149 0.4656 0.045 Uiso 1 1 calc R U . . .
H29C H 0.8967 0.2887 0.4506 0.045 Uiso 1 1 calc R U . . .
C30 C 0.40704(17) 0.21368(11) 0.37765(8) 0.0288(5) Uani 1 1 d . . . . .
C34 C 0.32551(17) 0.43971(10) 0.38192(7) 0.0229(5) Uani 1 1 d . . . . .
C35 C 0.66425(17) 0.51058(11) 0.36825(7) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.45068(12) 0.41227(8) 0.44110(6) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.34652(12) 0.42274(8) 0.43008(6) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.60158(13) 0.43130(8) 0.31515(6) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.66448(14) 0.48407(8) 0.32150(6) 0.0242(4) Uani 1 1 d . . . . .
N5 N 0.50970(13) 0.31406(8) 0.37990(6) 0.0233(4) Uani 1 1 d . . . . .
N6 N 0.61227(13) 0.33433(8) 0.38626(6) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.40921(11) 0.43866(7) 0.35679(5) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.23871(11) 0.45318(8) 0.36949(5) 0.0312(4) Uani 1 1 d . . . . .
O3 O 0.60708(11) 0.47778(7) 0.39633(5) 0.0234(3) Uani 1 1 d . . . . .
O4 O 0.71357(13) 0.55775(8) 0.37725(5) 0.0358(4) Uani 1 1 d . . . . .
Al1 Al 0.53219(5) 0.40909(3) 0.37870(2) 0.02096(16) Uani 1 1 d . . . . .
C15 C 0.8037(8) 0.5510(4) 0.2758(4) 0.0343(16) Uani 0.63(2) 1 d . U P A 1
C16 C 0.7576(9) 0.6176(3) 0.2828(3) 0.0414(19) Uani 0.63(2) 1 d . U P A 1
H16A H 0.8123 0.6495 0.2778 0.062 Uiso 0.63(2) 1 calc R U P A 1
H16B H 0.7302 0.6213 0.3147 0.062 Uiso 0.63(2) 1 calc R U P A 1
H16C H 0.7008 0.6244 0.2603 0.062 Uiso 0.63(2) 1 calc R U P A 1
C17 C 0.8468(9) 0.5467(5) 0.2256(3) 0.047(2) Uani 0.63(2) 1 d . U P A 1
H17A H 0.8808 0.5053 0.2211 0.070 Uiso 0.63(2) 1 calc R U P A 1
H17B H 0.8979 0.5807 0.2205 0.070 Uiso 0.63(2) 1 calc R U P A 1
H17C H 0.7893 0.5512 0.2032 0.070 Uiso 0.63(2) 1 calc R U P A 1
C18 C 0.8959(7) 0.5381(5) 0.3093(3) 0.0426(17) Uani 0.63(2) 1 d . U P A 1
H18A H 0.9214 0.4946 0.3046 0.064 Uiso 0.63(2) 1 calc R U P A 1
H18B H 0.8723 0.5431 0.3418 0.064 Uiso 0.63(2) 1 calc R U P A 1
H18C H 0.9524 0.5683 0.3029 0.064 Uiso 0.63(2) 1 calc R U P A 1
C31 C 0.3912(3) 0.1942(2) 0.32447(14) 0.0383(12) Uani 0.589(4) 1 d . . P B 1
H31A H 0.3836 0.2327 0.3053 0.057 Uiso 0.589(4) 1 calc R U P B 1
H31B H 0.3280 0.1681 0.3215 0.057 Uiso 0.589(4) 1 calc R U P B 1
H31C H 0.4520 0.1699 0.3137 0.057 Uiso 0.589(4) 1 calc R U P B 1
C32 C 0.4090(3) 0.1564(2) 0.40645(18) 0.0444(14) Uani 0.589(4) 1 d . . P B 1
H32A H 0.3421 0.1340 0.4035 0.067 Uiso 0.589(4) 1 calc R U P B 1
H32B H 0.4204 0.1682 0.4393 0.067 Uiso 0.589(4) 1 calc R U P B 1
H32C H 0.4658 0.1286 0.3959 0.067 Uiso 0.589(4) 1 calc R U P B 1
C33 C 0.3152(3) 0.2576(2) 0.39036(19) 0.0440(13) Uani 0.589(4) 1 d . . P B 1
H33A H 0.3151 0.2945 0.3694 0.066 Uiso 0.589(4) 1 calc R U P B 1
H33B H 0.3228 0.2720 0.4229 0.066 Uiso 0.589(4) 1 calc R U P B 1
H33C H 0.2493 0.2343 0.3869 0.066 Uiso 0.589(4) 1 calc R U P B 1
C15A C 0.7759(14) 0.5574(8) 0.2698(6) 0.039(3) Uani 0.37(2) 1 d . U P A 2
C16A C 0.7107(15) 0.6188(6) 0.2780(5) 0.046(3) Uani 0.37(2) 1 d . U P A 2
H16D H 0.7542 0.6561 0.2714 0.069 Uiso 0.37(2) 1 calc R U P A 2
H16E H 0.6871 0.6202 0.3107 0.069 Uiso 0.37(2) 1 calc R U P A 2
H16F H 0.6499 0.6187 0.2571 0.069 Uiso 0.37(2) 1 calc R U P A 2
C17A C 0.8060(12) 0.5574(7) 0.2168(4) 0.035(3) Uani 0.37(2) 1 d . U P A 2
H17D H 0.7423 0.5591 0.1977 0.053 Uiso 0.37(2) 1 calc R U P A 2
H17E H 0.8451 0.5186 0.2094 0.053 Uiso 0.37(2) 1 calc R U P A 2
H17F H 0.8495 0.5947 0.2100 0.053 Uiso 0.37(2) 1 calc R U P A 2
C18A C 0.8757(13) 0.5567(8) 0.2977(5) 0.044(3) Uani 0.37(2) 1 d . U P A 2
H18D H 0.9159 0.5184 0.2900 0.067 Uiso 0.37(2) 1 calc R U P A 2
H18E H 0.8592 0.5568 0.3312 0.067 Uiso 0.37(2) 1 calc R U P A 2
H18F H 0.9171 0.5946 0.2900 0.067 Uiso 0.37(2) 1 calc R U P A 2
C31A C 0.4272(5) 0.1429(3) 0.3663(3) 0.049(2) Uani 0.411(4) 1 d . . P B 2
H31D H 0.4605 0.1393 0.3355 0.074 Uiso 0.411(4) 1 calc R U P B 2
H31E H 0.3606 0.1198 0.3661 0.074 Uiso 0.411(4) 1 calc R U P B 2
H31F H 0.4734 0.1246 0.3902 0.074 Uiso 0.411(4) 1 calc R U P B 2
C32A C 0.3661(5) 0.2109(3) 0.4315(2) 0.046(2) Uani 0.411(4) 1 d . . P B 2
H32D H 0.2992 0.1881 0.4327 0.069 Uiso 0.411(4) 1 calc R U P B 2
H32E H 0.3565 0.2542 0.4434 0.069 Uiso 0.411(4) 1 calc R U P B 2
H32F H 0.4177 0.1886 0.4509 0.069 Uiso 0.411(4) 1 calc R U P B 2
C33A C 0.3278(5) 0.2435(4) 0.3495(3) 0.057(2) Uani 0.411(4) 1 d . . P B 2
H33D H 0.3192 0.2878 0.3594 0.085 Uiso 0.411(4) 1 calc R U P B 2
H33E H 0.2615 0.2207 0.3534 0.085 Uiso 0.411(4) 1 calc R U P B 2
H33F H 0.3488 0.2422 0.3164 0.085 Uiso 0.411(4) 1 calc R U P B 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
C1 C2 1.373(3) . ?
C1 N2 1.381(2) . ?
C1 C4 1.519(3) . ?
C2 C3 1.404(3) . ?
C2 H2 0.9500 . ?
C3 N1 1.334(3) . ?
C3 C8 1.518(3) . ?
C4 C7 1.533(3) . ?
C4 C5 1.534(3) . ?
C4 C6 1.538(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(3) . ?
C8 C11 1.531(3) . ?
C8 C10 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.367(3) . ?
C12 N4 1.384(3) . ?
C12 C15A 1.464(16) . ?
C12 C15 1.558(9) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.337(3) . ?
C14 C19 1.521(3) . ?
C19 C21 1.529(3) . ?
C19 C20 1.532(3) . ?
C19 C22 1.533(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.348(3) . ?
C23 C24 1.391(3) . ?
C23 C26 1.510(3) . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C25 N5 1.343(3) . ?
C25 C30 1.516(3) . ?
C26 C27 1.533(3) . ?
C26 C28 1.534(3) . ?
C26 C29 1.536(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33A 1.436(7) . ?
C30 C32 1.457(5) . ?
C30 C33 1.537(5) . ?
C30 C31A 1.546(7) . ?
C30 C31 1.584(5) . ?
C30 C32A 1.623(6) . ?
C34 O2 1.199(2) . ?
C34 O1 1.288(2) . ?
C34 N2 1.444(3) . ?
C35 O4 1.203(3) . ?
C35 O3 1.285(2) . ?
C35 N4 1.445(3) . ?
N1 N2 1.386(2) . ?
N1 Al1 2.0633(17) . ?
N3 N4 1.382(2) . ?
N3 Al1 2.0713(18) . ?
N5 N6 1.391(2) . ?
N5 Al1 2.0188(19) . ?
N6 Al1 1.8881(18) . ?
O1 Al1 1.8025(15) . ?
O3 Al1 1.8043(15) . ?
C15 C16 1.531(8) . ?
C15 C17 1.535(8) . ?
C15 C18 1.542(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15A C18A 1.503(14) . ?
C15A C16A 1.554(14) . ?
C15A C17A 1.561(14) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
C2 C1 N2 105.09(17) . . ?
C2 C1 C4 127.68(18) . . ?
N2 C1 C4 127.18(17) . . ?
C1 C2 C3 108.29(18) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
N1 C3 C2 109.50(17) . . ?
N1 C3 C8 124.07(18) . . ?
C2 C3 C8 126.29(18) . . ?
C1 C4 C7 110.33(18) . . ?
C1 C4 C5 112.14(17) . . ?
C7 C4 C5 111.04(18) . . ?
C1 C4 C6 107.96(17) . . ?
C7 C4 C6 107.43(18) . . ?
C5 C4 C6 107.74(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 111.58(17) . . ?
C3 C8 C11 109.20(17) . . ?
C9 C8 C11 108.36(18) . . ?
C3 C8 C10 108.06(17) . . ?
C9 C8 C10 110.43(17) . . ?
C11 C8 C10 109.18(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N4 105.18(19) . . ?
C13 C12 C15A 125.3(7) . . ?
N4 C12 C15A 128.4(7) . . ?
C13 C12 C15 128.8(4) . . ?
N4 C12 C15 125.6(4) . . ?
C12 C13 C14 108.30(19) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C13 109.64(19) . . ?
N3 C14 C19 124.12(18) . . ?
C13 C14 C19 126.21(19) . . ?
C14 C19 C21 111.26(18) . . ?
C14 C19 C20 108.88(18) . . ?
C21 C19 C20 108.94(18) . . ?
C14 C19 C22 109.04(17) . . ?
C21 C19 C22 110.54(19) . . ?
C20 C19 C22 108.11(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 107.85(18) . . ?
N6 C23 C26 120.49(18) . . ?
C24 C23 C26 131.65(19) . . ?
C23 C24 C25 106.97(19) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
N5 C25 C24 108.34(18) . . ?
N5 C25 C30 120.67(19) . . ?
C24 C25 C30 130.9(2) . . ?
C23 C26 C27 110.07(17) . . ?
C23 C26 C28 109.26(17) . . ?
C27 C26 C28 109.44(18) . . ?
C23 C26 C29 109.76(17) . . ?
C27 C26 C29 109.39(18) . . ?
C28 C26 C29 108.90(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33A C30 C25 114.7(3) . . ?
C32 C30 C25 111.8(2) . . ?
C32 C30 C33 112.1(3) . . ?
C25 C30 C33 109.9(2) . . ?
C33A C30 C31A 114.9(5) . . ?
C25 C30 C31A 110.8(3) . . ?
C32 C30 C31 109.2(3) . . ?
C25 C30 C31 107.1(2) . . ?
C33 C30 C31 106.4(3) . . ?
C33A C30 C32A 108.5(4) . . ?
C25 C30 C32A 104.1(3) . . ?
C31A C30 C32A 102.5(4) . . ?
O2 C34 O1 127.47(19) . . ?
O2 C34 N2 120.78(19) . . ?
O1 C34 N2 111.75(17) . . ?
O4 C35 O3 127.4(2) . . ?
O4 C35 N4 120.92(19) . . ?
O3 C35 N4 111.67(19) . . ?
C3 N1 N2 106.08(15) . . ?
C3 N1 Al1 145.63(14) . . ?
N2 N1 Al1 107.15(11) . . ?
C1 N2 N1 111.03(15) . . ?
C1 N2 C34 133.27(17) . . ?
N1 N2 C34 115.70(15) . . ?
C14 N3 N4 105.82(16) . . ?
C14 N3 Al1 145.70(15) . . ?
N4 N3 Al1 108.39(12) . . ?
N3 N4 C12 111.05(16) . . ?
N3 N4 C35 115.42(16) . . ?
C12 N4 C35 133.53(19) . . ?
C25 N5 N6 108.04(16) . . ?
C25 N5 Al1 172.13(15) . . ?
N6 N5 Al1 64.19(10) . . ?
C23 N6 N5 108.75(17) . . ?
C23 N6 Al1 175.46(15) . . ?
N5 N6 Al1 74.27(11) . . ?
C34 O1 Al1 122.52(13) . . ?
C35 O3 Al1 123.90(14) . . ?
O1 Al1 O3 106.45(7) . . ?
O1 Al1 N6 143.10(8) . . ?
O3 Al1 N6 110.30(7) . . ?
O1 Al1 N5 102.89(7) . . ?
O3 Al1 N5 149.67(7) . . ?
N6 Al1 N5 41.53(7) . . ?
O1 Al1 N1 81.22(7) . . ?
O3 Al1 N1 90.10(7) . . ?
N6 Al1 N1 101.68(7) . . ?
N5 Al1 N1 86.88(7) . . ?
O1 Al1 N3 89.56(7) . . ?
O3 Al1 N3 80.57(7) . . ?
N6 Al1 N3 93.18(7) . . ?
N5 Al1 N3 107.39(7) . . ?
N1 Al1 N3 164.52(7) . . ?
C16 C15 C17 108.3(6) . . ?
C16 C15 C18 112.0(6) . . ?
C17 C15 C18 107.1(5) . . ?
C16 C15 C12 110.3(5) . . ?
C17 C15 C12 107.3(6) . . ?
C18 C15 C12 111.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C15A C18A 108.8(11) . . ?
C12 C15A C16A 112.4(11) . . ?
C18A C15A C16A 112.5(10) . . ?
C12 C15A C17A 109.3(11) . . ?
C18A C15A C17A 107.6(9) . . ?
C16A C15A C17A 106.1(9) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30 C32A H32D 109.5 . . ?
C30 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C30 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33A H33D 109.5 . . ?
C30 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C30 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047



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

data_8_mo_FK184_0m
_database_code_depnum_ccdc_archive 'CCDC 2358940'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H65 N18 O Sc3'
_chemical_formula_weight         1009.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6097(7)
_cell_length_b                   13.0389(7)
_cell_length_c                   18.9316(11)
_cell_angle_alpha                97.154(2)
_cell_angle_beta                 96.121(2)
_cell_angle_gamma                111.919(2)
_cell_volume                     2601.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      31.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.6127
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103615
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13459
_reflns_number_gt                11128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0483P)²+1.2079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13459
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.00893(14) 0.66457(13) 0.67797(8) 0.0202(3) Uani 1 1 d . . . . .
C2 C -0.08910(14) 0.62253(13) 0.72620(8) 0.0215(3) Uani 1 1 d . . . . .
H2 H -0.1690 0.6259 0.7285 0.026 Uiso 1 1 calc R U . . .
C3 C -0.02809(14) 0.57447(13) 0.77033(8) 0.0206(3) Uani 1 1 d . . . . .
C4 C -0.03141(17) 0.72562(16) 0.61920(9) 0.0292(4) Uani 1 1 d . . . . .
H4A H -0.0292 0.6851 0.5725 0.044 Uiso 1 1 calc R U . . .
H4B H 0.0343 0.8017 0.6281 0.044 Uiso 1 1 calc R U . . .
H4C H -0.1140 0.7299 0.6187 0.044 Uiso 1 1 calc R U . . .
C5 C -0.06964(16) 0.52223(15) 0.83414(9) 0.0280(4) Uani 1 1 d . . . . .
H5A H -0.1577 0.5110 0.8353 0.042 Uiso 1 1 calc R U . . .
H5B H -0.0167 0.5719 0.8785 0.042 Uiso 1 1 calc R U . . .
H5C H -0.0617 0.4496 0.8304 0.042 Uiso 1 1 calc R U . . .
C6 C 0.13945(15) 0.70000(14) 0.47856(8) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.15804(16) 0.81227(14) 0.47913(8) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.1310 0.8430 0.4409 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22450(16) 0.86993(14) 0.54738(8) 0.0247(3) Uani 1 1 d . . . . .
C9 C 0.07033(17) 0.59941(15) 0.42072(9) 0.0287(4) Uani 1 1 d . . . . .
H9A H -0.0022 0.6079 0.3945 0.043 Uiso 1 1 calc R U . . .
H9B H 0.0411 0.5318 0.4426 0.043 Uiso 1 1 calc R U . . .
H9C H 0.1268 0.5926 0.3871 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2672(2) 0.99172(15) 0.57900(10) 0.0370(4) Uani 1 1 d . . . . .
H10A H 0.3593 1.0250 0.5917 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2301 0.9994 0.6224 0.056 Uiso 1 1 calc R U . . .
H10C H 0.2404 1.0305 0.5436 0.056 Uiso 1 1 calc R U . . .
C11 C -0.00258(15) 0.25798(13) 0.79075(9) 0.0257(3) Uani 1 1 d . . . . .
C12 C 0.05398(16) 0.20215(13) 0.83138(9) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.0138 0.1314 0.8452 0.031 Uiso 1 1 calc R U . . .
C13 C 0.18181(15) 0.27158(13) 0.84764(8) 0.0210(3) Uani 1 1 d . . . . .
C14 C -0.13626(17) 0.22282(17) 0.75505(12) 0.0387(4) Uani 1 1 d . . . . .
H14A H -0.1388 0.2636 0.7152 0.058 Uiso 1 1 calc R U . . .
H14B H -0.1854 0.2400 0.7903 0.058 Uiso 1 1 calc R U . . .
H14C H -0.1721 0.1419 0.7363 0.058 Uiso 1 1 calc R U . . .
C15 C 0.28697(16) 0.25466(14) 0.89016(9) 0.0268(3) Uani 1 1 d . . . . .
H15A H 0.2573 0.1776 0.8997 0.040 Uiso 1 1 calc R U . . .
H15B H 0.3162 0.3077 0.9361 0.040 Uiso 1 1 calc R U . . .
H15C H 0.3565 0.2676 0.8627 0.040 Uiso 1 1 calc R U . . .
C16 C 0.42819(14) 0.97994(13) 0.76676(8) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.33118(15) 1.01657(13) 0.77752(8) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.3251 1.0835 0.7662 0.027 Uiso 1 1 calc R U . . .
C18 C 0.24623(15) 0.93598(13) 0.80785(8) 0.0220(3) Uani 1 1 d . . . . .
C19 C 0.54148(16) 1.03247(14) 0.73282(10) 0.0283(4) Uani 1 1 d . . . . .
H19A H 0.5225 1.0009 0.6812 0.042 Uiso 1 1 calc R U . . .
H19B H 0.6117 1.0171 0.7557 0.042 Uiso 1 1 calc R U . . .
H19C H 0.5646 1.1138 0.7393 0.042 Uiso 1 1 calc R U . . .
C20 C 0.12496(16) 0.92642(16) 0.83180(11) 0.0325(4) Uani 1 1 d . . . . .
H20A H 0.0943 0.9783 0.8107 0.049 Uiso 1 1 calc R U . . .
H20B H 0.1382 0.9454 0.8846 0.049 Uiso 1 1 calc R U . . .
H20C H 0.0626 0.8493 0.8159 0.049 Uiso 1 1 calc R U . . .
C21 C 0.54994(15) 0.81268(13) 0.58860(8) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.67868(15) 0.85813(14) 0.61373(8) 0.0237(3) Uani 1 1 d . . . . .
H22 H 0.7439 0.8942 0.5880 0.028 Uiso 1 1 calc R U . . .
C23 C 0.69228(14) 0.83998(13) 0.68431(8) 0.0199(3) Uani 1 1 d . . . . .
C24 C 0.48657(16) 0.81511(15) 0.51581(8) 0.0281(4) Uani 1 1 d . . . . .
H24A H 0.5365 0.8043 0.4791 0.042 Uiso 1 1 calc R U . . .
H24B H 0.4796 0.8878 0.5163 0.042 Uiso 1 1 calc R U . . .
H24C H 0.4023 0.7548 0.5045 0.042 Uiso 1 1 calc R U . . .
C25 C 0.81236(14) 0.87575(15) 0.73605(9) 0.0251(3) Uani 1 1 d . . . . .
H25A H 0.8160 0.8110 0.7560 0.038 Uiso 1 1 calc R U . . .
H25B H 0.8160 0.9341 0.7753 0.038 Uiso 1 1 calc R U . . .
H25C H 0.8839 0.9056 0.7108 0.038 Uiso 1 1 calc R U . . .
C26 C 0.75428(15) 0.99794(13) 0.90803(8) 0.0224(3) Uani 1 1 d . . . . .
C27 C 0.84791(15) 0.96558(14) 0.93771(9) 0.0252(3) Uani 1 1 d . . . . .
H27 H 0.9259 1.0128 0.9674 0.030 Uiso 1 1 calc R U . . .
C28 C 0.80340(14) 0.84946(13) 0.91483(8) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.74795(17) 1.11109(14) 0.91908(10) 0.0298(4) Uani 1 1 d . . . . .
H29A H 0.8270 1.1675 0.9111 0.045 Uiso 1 1 calc R U . . .
H29B H 0.7348 1.1297 0.9685 0.045 Uiso 1 1 calc R U . . .
H29C H 0.6779 1.1103 0.8849 0.045 Uiso 1 1 calc R U . . .
C30 C 0.86293(16) 0.76869(15) 0.92935(10) 0.0286(4) Uani 1 1 d . . . . .
H30A H 0.8189 0.6978 0.8952 0.043 Uiso 1 1 calc R U . . .
H30B H 0.8573 0.7547 0.9788 0.043 Uiso 1 1 calc R U . . .
H30C H 0.9516 0.8006 0.9235 0.043 Uiso 1 1 calc R U . . .
C31 C 0.54692(14) 0.51711(12) 0.83981(8) 0.0179(3) Uani 1 1 d . . . . .
C32 C 0.56731(15) 0.42865(13) 0.80090(8) 0.0214(3) Uani 1 1 d . . . . .
H32 H 0.5876 0.3724 0.8200 0.026 Uiso 1 1 calc R U . . .
C33 C 0.55204(15) 0.43934(13) 0.72912(8) 0.0218(3) Uani 1 1 d . . . . .
C34 C 0.54887(16) 0.54325(14) 0.91885(8) 0.0233(3) Uani 1 1 d . . . . .
H34A H 0.5963 0.6239 0.9362 0.035 Uiso 1 1 calc R U . . .
H34B H 0.5893 0.5010 0.9440 0.035 Uiso 1 1 calc R U . . .
H34C H 0.4624 0.5221 0.9284 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5629(2) 0.37115(16) 0.66275(9) 0.0339(4) Uani 1 1 d . . . . .
H35A H 0.5079 0.3756 0.6213 0.051 Uiso 1 1 calc R U . . .
H35B H 0.5376 0.2927 0.6690 0.051 Uiso 1 1 calc R U . . .
H35C H 0.6503 0.4004 0.6544 0.051 Uiso 1 1 calc R U . . .
C36 C 0.28581(15) 0.45029(13) 0.55216(8) 0.0214(3) Uani 1 1 d . . . . .
C37 C 0.25449(18) 0.33971(15) 0.55965(9) 0.0285(4) Uani 1 1 d . . . . .
H37 H 0.2537 0.2800 0.5250 0.034 Uiso 1 1 calc R U . . .
C38 C 0.22430(17) 0.33398(14) 0.62879(9) 0.0257(3) Uani 1 1 d . . . . .
C39 C 0.32943(17) 0.50380(15) 0.48903(9) 0.0284(4) Uani 1 1 d . . . . .
H39A H 0.3330 0.4472 0.4511 0.043 Uiso 1 1 calc R U . . .
H39B H 0.4134 0.5638 0.5044 0.043 Uiso 1 1 calc R U . . .
H39C H 0.2704 0.5354 0.4703 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1852(3) 0.23202(16) 0.66342(11) 0.0451(5) Uani 1 1 d . . . . .
H40A H 0.1011 0.2160 0.6757 0.068 Uiso 1 1 calc R U . . .
H40B H 0.2454 0.2454 0.7074 0.068 Uiso 1 1 calc R U . . .
H40C H 0.1837 0.1678 0.6298 0.068 Uiso 1 1 calc R U . . .
C41 C 0.26491(14) 0.59122(13) 0.95306(8) 0.0187(3) Uani 1 1 d . . . . .
C42 C 0.34499(15) 0.67917(13) 1.00669(8) 0.0200(3) Uani 1 1 d . . . . .
H42 H 0.3432 0.6865 1.0571 0.024 Uiso 1 1 calc R U . . .
C43 C 0.42828(14) 0.75435(13) 0.97163(8) 0.0189(3) Uani 1 1 d . . . . .
C44 C 0.15973(15) 0.48708(14) 0.96356(9) 0.0247(3) Uani 1 1 d . . . . .
H44A H 0.1036 0.4501 0.9174 0.037 Uiso 1 1 calc R U . . .
H44B H 0.1121 0.5075 0.9986 0.037 Uiso 1 1 calc R U . . .
H44C H 0.1948 0.4358 0.9816 0.037 Uiso 1 1 calc R U . . .
C45 C 0.53321(16) 0.86416(13) 1.00457(8) 0.0240(3) Uani 1 1 d . . . . .
H45A H 0.6141 0.8585 1.0004 0.036 Uiso 1 1 calc R U . . .
H45B H 0.5283 0.8828 1.0556 0.036 Uiso 1 1 calc R U . . .
H45C H 0.5259 0.9232 0.9793 0.036 Uiso 1 1 calc R U . . .
N1 N 0.09589(11) 0.64317(10) 0.69140(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.08279(11) 0.58563(10) 0.74960(7) 0.0178(2) Uani 1 1 d . . . . .
N3 N 0.19270(12) 0.69099(11) 0.54288(7) 0.0190(2) Uani 1 1 d . . . . .
N4 N 0.24561(12) 0.79738(11) 0.58604(7) 0.0198(3) Uani 1 1 d . . . . .
N5 N 0.08598(12) 0.35596(11) 0.78370(7) 0.0208(3) Uani 1 1 d . . . . .
N6 N 0.20112(12) 0.36427(11) 0.81851(7) 0.0189(2) Uani 1 1 d . . . . .
N7 N 0.40569(12) 0.88241(11) 0.78956(7) 0.0217(3) Uani 1 1 d . . . . .
N8 N 0.29406(12) 0.85775(11) 0.81423(8) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.258(2) 0.7931(18) 0.8260(11) 0.033 Uiso 1 1 d . U . . .
N9 N 0.48746(12) 0.76766(11) 0.64059(6) 0.0188(2) Uani 1 1 d . . . . .
N10 N 0.57708(11) 0.78476(10) 0.70118(6) 0.0177(2) Uani 1 1 d . . . . .
N11 N 0.65977(12) 0.90692(10) 0.86868(7) 0.0186(2) Uani 1 1 d . . . . .
N12 N 0.68987(12) 0.81468(10) 0.87323(7) 0.0182(2) Uani 1 1 d . . . . .
N13 N 0.52043(12) 0.58009(11) 0.79483(7) 0.0199(3) Uani 1 1 d . . . . .
N14 N 0.52485(13) 0.53056(11) 0.72784(7) 0.0204(3) Uani 1 1 d . . . . .
H14 H 0.5040(19) 0.5560(17) 0.6918(11) 0.031 Uiso 1 1 d . U . . .
N15 N 0.27546(12) 0.50939(10) 0.61310(6) 0.0181(2) Uani 1 1 d . . . . .
N16 N 0.23708(12) 0.43632(10) 0.66183(7) 0.0186(2) Uani 1 1 d . . . . .
N17 N 0.40017(11) 0.71411(10) 0.89974(6) 0.0164(2) Uani 1 1 d . . . . .
N18 N 0.29702(11) 0.61147(10) 0.88818(6) 0.0168(2) Uani 1 1 d . . . . .
Sc1 Sc 0.50454(2) 0.75733(2) 0.80593(2) 0.01442(6) Uani 1 1 d . . . . .
Sc2 Sc 0.28111(2) 0.68034(2) 0.64744(2) 0.01525(6) Uani 1 1 d . . . . .
Sc3 Sc 0.22670(2) 0.51630(2) 0.77378(2) 0.01475(6) Uani 1 1 d . . . . .
O1 O 0.33895(9) 0.65561(8) 0.74416(5) 0.0163(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3523(19) . ?
C1 C2 1.388(2) . ?
C1 C4 1.501(2) . ?
C2 C3 1.388(2) . ?
C3 N2 1.3472(19) . ?
C3 C5 1.497(2) . ?
C6 N3 1.3445(19) . ?
C6 C7 1.396(2) . ?
C6 C9 1.494(2) . ?
C7 C8 1.394(2) . ?
C8 N4 1.3409(19) . ?
C8 C10 1.496(2) . ?
C11 N5 1.341(2) . ?
C11 C12 1.393(2) . ?
C11 C14 1.498(2) . ?
C12 C13 1.395(2) . ?
C13 N6 1.3436(19) . ?
C13 C15 1.491(2) . ?
C16 N7 1.3358(19) . ?
C16 C17 1.402(2) . ?
C16 C19 1.493(2) . ?
C17 C18 1.380(2) . ?
C18 N8 1.343(2) . ?
C18 C20 1.491(2) . ?
C21 N9 1.3483(18) . ?
C21 C22 1.389(2) . ?
C21 C24 1.501(2) . ?
C22 C23 1.388(2) . ?
C23 N10 1.3559(19) . ?
C23 C25 1.493(2) . ?
C26 N11 1.3419(19) . ?
C26 C27 1.395(2) . ?
C26 C29 1.494(2) . ?
C27 C28 1.397(2) . ?
C28 N12 1.3440(19) . ?
C28 C30 1.496(2) . ?
C31 N13 1.3419(18) . ?
C31 C32 1.399(2) . ?
C31 C34 1.489(2) . ?
C32 C33 1.383(2) . ?
C33 N14 1.342(2) . ?
C33 C35 1.491(2) . ?
C36 N15 1.3477(19) . ?
C36 C37 1.379(2) . ?
C36 C39 1.498(2) . ?
C37 C38 1.394(2) . ?
C38 N16 1.348(2) . ?
C38 C40 1.494(2) . ?
C41 N18 1.3499(18) . ?
C41 C42 1.387(2) . ?
C41 C44 1.502(2) . ?
C42 C43 1.388(2) . ?
C43 N17 1.3541(18) . ?
C43 C45 1.495(2) . ?
N1 N2 1.3986(16) . ?
N1 Sc2 2.2926(12) . ?
N2 Sc3 2.2103(13) . ?
N3 N4 1.3942(18) . ?
N3 Sc2 2.1755(12) . ?
N4 Sc2 2.1585(13) . ?
N5 N6 1.3854(17) . ?
N5 Sc3 2.1652(13) . ?
N6 Sc3 2.1834(13) . ?
N7 N8 1.3626(18) . ?
N7 Sc1 2.3496(13) . ?
N9 N10 1.3987(17) . ?
N9 Sc2 2.2624(13) . ?
N10 Sc1 2.2535(12) . ?
N11 N12 1.3817(17) . ?
N11 Sc1 2.1921(13) . ?
N12 Sc1 2.1884(12) . ?
N13 N14 1.3647(17) . ?
N13 Sc1 2.3716(13) . ?
N15 N16 1.3953(16) . ?
N15 Sc2 2.2173(13) . ?
N16 Sc3 2.2786(13) . ?
N17 N18 1.3956(17) . ?
N17 Sc1 2.2667(12) . ?
N18 Sc3 2.2570(12) . ?
Sc1 O1 2.0132(10) . ?
Sc1 Sc3 3.4912(4) . ?
Sc1 Sc2 3.5193(4) . ?
Sc2 O1 1.9886(10) . ?
Sc2 Sc3 3.3590(4) . ?
Sc3 O1 1.9886(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.93(13) . . ?
N1 C1 C4 123.62(14) . . ?
C2 C1 C4 126.46(14) . . ?
C1 C2 C3 105.56(13) . . ?
N2 C3 C2 109.50(13) . . ?
N2 C3 C5 122.45(14) . . ?
C2 C3 C5 127.98(14) . . ?
N3 C6 C7 108.78(14) . . ?
N3 C6 C9 121.47(14) . . ?
C7 C6 C9 129.72(14) . . ?
C8 C7 C6 105.86(13) . . ?
N4 C8 C7 109.27(14) . . ?
N4 C8 C10 121.26(14) . . ?
C7 C8 C10 129.44(15) . . ?
N5 C11 C12 108.76(14) . . ?
N5 C11 C14 120.63(15) . . ?
C12 C11 C14 130.57(15) . . ?
C11 C12 C13 105.87(14) . . ?
N6 C13 C12 108.91(14) . . ?
N6 C13 C15 121.71(14) . . ?
C12 C13 C15 129.38(14) . . ?
N7 C16 C17 110.29(14) . . ?
N7 C16 C19 120.69(14) . . ?
C17 C16 C19 128.99(14) . . ?
C18 C17 C16 106.30(14) . . ?
N8 C18 C17 105.76(14) . . ?
N8 C18 C20 121.96(15) . . ?
C17 C18 C20 132.28(15) . . ?
N9 C21 C22 109.78(13) . . ?
N9 C21 C24 123.87(14) . . ?
C22 C21 C24 126.33(14) . . ?
C23 C22 C21 105.74(13) . . ?
N10 C23 C22 109.38(13) . . ?
N10 C23 C25 123.53(13) . . ?
C22 C23 C25 127.08(14) . . ?
N11 C26 C27 108.88(14) . . ?
N11 C26 C29 122.18(14) . . ?
C27 C26 C29 128.83(15) . . ?
C26 C27 C28 105.81(14) . . ?
N12 C28 C27 108.61(14) . . ?
N12 C28 C30 121.22(14) . . ?
C27 C28 C30 130.17(14) . . ?
N13 C31 C32 110.16(13) . . ?
N13 C31 C34 121.20(13) . . ?
C32 C31 C34 128.62(13) . . ?
C33 C32 C31 106.44(13) . . ?
N14 C33 C32 105.79(13) . . ?
N14 C33 C35 122.87(14) . . ?
C32 C33 C35 131.33(15) . . ?
N15 C36 C37 109.61(14) . . ?
N15 C36 C39 122.32(14) . . ?
C37 C36 C39 128.04(15) . . ?
C36 C37 C38 105.51(14) . . ?
N16 C38 C37 109.79(14) . . ?
N16 C38 C40 123.68(15) . . ?
C37 C38 C40 126.53(16) . . ?
N18 C41 C42 109.52(13) . . ?
N18 C41 C44 123.90(14) . . ?
C42 C41 C44 126.57(13) . . ?
C41 C42 C43 105.89(13) . . ?
N17 C43 C42 109.32(13) . . ?
N17 C43 C45 122.99(13) . . ?
C42 C43 C45 127.68(13) . . ?
C1 N1 N2 106.99(12) . . ?
C1 N1 Sc2 137.32(10) . . ?
N2 N1 Sc2 115.65(9) . . ?
C3 N2 N1 108.02(12) . . ?
C3 N2 Sc3 135.89(10) . . ?
N1 N2 Sc3 115.34(9) . . ?
C6 N3 N4 108.23(12) . . ?
C6 N3 Sc2 178.76(12) . . ?
N4 N3 Sc2 70.58(7) . . ?
C8 N4 N3 107.85(12) . . ?
C8 N4 Sc2 179.31(12) . . ?
N3 N4 Sc2 71.90(7) . . ?
C11 N5 N6 108.50(12) . . ?
C11 N5 Sc3 178.61(12) . . ?
N6 N5 Sc3 72.14(7) . . ?
C13 N6 N5 107.96(12) . . ?
C13 N6 Sc3 177.55(11) . . ?
N5 N6 Sc3 70.71(7) . . ?
C16 N7 N8 104.85(12) . . ?
C16 N7 Sc1 139.49(11) . . ?
N8 N7 Sc1 115.46(9) . . ?
C18 N8 N7 112.80(13) . . ?
C21 N9 N10 107.52(12) . . ?
C21 N9 Sc2 133.79(10) . . ?
N10 N9 Sc2 118.68(9) . . ?
C23 N10 N9 107.58(11) . . ?
C23 N10 Sc1 133.82(10) . . ?
N9 N10 Sc1 116.51(9) . . ?
C26 N11 N12 108.25(12) . . ?
C26 N11 Sc1 179.12(11) . . ?
N12 N11 Sc1 71.47(7) . . ?
C28 N12 N11 108.44(12) . . ?
C28 N12 Sc1 179.65(12) . . ?
N11 N12 Sc1 71.76(7) . . ?
C31 N13 N14 104.81(12) . . ?
C31 N13 Sc1 136.57(10) . . ?
N14 N13 Sc1 117.63(9) . . ?
C33 N14 N13 112.79(12) . . ?
C36 N15 N16 108.09(12) . . ?
C36 N15 Sc2 136.25(10) . . ?
N16 N15 Sc2 115.12(9) . . ?
C38 N16 N15 106.99(12) . . ?
C38 N16 Sc3 136.88(10) . . ?
N15 N16 Sc3 115.93(9) . . ?
C43 N17 N18 107.58(11) . . ?
C43 N17 Sc1 133.82(10) . . ?
N18 N17 Sc1 117.04(8) . . ?
C41 N18 N17 107.69(12) . . ?
C41 N18 Sc3 134.67(10) . . ?
N17 N18 Sc3 117.60(8) . . ?
O1 Sc1 N12 161.08(5) . . ?
O1 Sc1 N11 162.12(5) . . ?
N12 Sc1 N11 36.77(5) . . ?
O1 Sc1 N10 85.92(4) . . ?
N12 Sc1 N10 95.83(5) . . ?
N11 Sc1 N10 93.38(5) . . ?
O1 Sc1 N17 84.72(4) . . ?
N12 Sc1 N17 93.40(5) . . ?
N11 Sc1 N17 95.17(5) . . ?
N10 Sc1 N17 170.57(5) . . ?
O1 Sc1 N7 77.95(4) . . ?
N12 Sc1 N7 120.85(5) . . ?
N11 Sc1 N7 84.18(5) . . ?
N10 Sc1 N7 89.20(5) . . ?
N17 Sc1 N7 87.72(5) . . ?
O1 Sc1 N13 77.94(4) . . ?
N12 Sc1 N13 83.19(5) . . ?
N11 Sc1 N13 119.94(5) . . ?
N10 Sc1 N13 90.60(4) . . ?
N17 Sc1 N13 88.58(4) . . ?
N7 Sc1 N13 155.84(5) . . ?
O1 Sc1 Sc3 29.06(3) . . ?
N12 Sc1 Sc3 136.14(3) . . ?
N11 Sc1 Sc3 157.39(3) . . ?
N10 Sc1 Sc3 109.23(3) . . ?
N17 Sc1 Sc3 62.26(3) . . ?
N7 Sc1 Sc3 95.57(3) . . ?
N13 Sc1 Sc3 61.81(3) . . ?
O1 Sc1 Sc2 28.24(3) . . ?
N12 Sc1 Sc2 158.09(3) . . ?
N11 Sc1 Sc2 139.32(3) . . ?
N10 Sc1 Sc2 62.39(3) . . ?
N17 Sc1 Sc2 108.30(3) . . ?
N7 Sc1 Sc2 64.68(3) . . ?
N13 Sc1 Sc2 94.02(3) . . ?
Sc3 Sc1 Sc2 57.256(8) . . ?
O1 Sc2 N4 146.04(5) . . ?
O1 Sc2 N3 172.20(5) . . ?
N4 Sc2 N3 37.53(5) . . ?
O1 Sc2 N15 82.49(4) . . ?
N4 Sc2 N15 131.33(5) . . ?
N3 Sc2 N15 95.11(5) . . ?
O1 Sc2 N9 86.38(4) . . ?
N4 Sc2 N9 87.75(5) . . ?
N3 Sc2 N9 101.22(5) . . ?
N15 Sc2 N9 94.21(5) . . ?
O1 Sc2 N1 82.39(4) . . ?
N4 Sc2 N1 91.49(5) . . ?
N3 Sc2 N1 90.90(5) . . ?
N15 Sc2 N1 102.18(5) . . ?
N9 Sc2 N1 158.68(5) . . ?
O1 Sc2 Sc3 32.38(3) . . ?
N4 Sc2 Sc3 153.53(4) . . ?
N3 Sc2 Sc3 140.15(4) . . ?
N15 Sc2 Sc3 65.07(3) . . ?
N9 Sc2 Sc3 113.83(3) . . ?
N1 Sc2 Sc3 62.76(3) . . ?
O1 Sc2 Sc1 28.62(3) . . ?
N4 Sc2 Sc1 124.66(4) . . ?
N3 Sc2 Sc1 158.86(4) . . ?
N15 Sc2 Sc1 97.81(3) . . ?
N9 Sc2 Sc1 61.26(3) . . ?
N1 Sc2 Sc1 102.58(3) . . ?
Sc3 Sc2 Sc1 60.951(8) . . ?
O1 Sc3 N5 168.50(5) . . ?
O1 Sc3 N6 150.06(5) . . ?
N5 Sc3 N6 37.15(5) . . ?
O1 Sc3 N2 82.88(4) . . ?
N5 Sc3 N2 92.22(5) . . ?
N6 Sc3 N2 126.81(5) . . ?
O1 Sc3 N18 86.28(4) . . ?
N5 Sc3 N18 104.60(5) . . ?
N6 Sc3 N18 86.83(5) . . ?
N2 Sc3 N18 95.56(5) . . ?
O1 Sc3 N16 82.58(4) . . ?
N5 Sc3 N16 88.32(5) . . ?
N6 Sc3 N16 93.24(5) . . ?
N2 Sc3 N16 102.12(5) . . ?
N18 Sc3 N16 157.71(5) . . ?
O1 Sc3 Sc2 32.37(3) . . ?
N5 Sc3 Sc2 136.29(4) . . ?
N6 Sc3 Sc2 155.95(4) . . ?
N2 Sc3 Sc2 65.41(3) . . ?
N18 Sc3 Sc2 114.13(3) . . ?
N16 Sc3 Sc2 62.85(3) . . ?
O1 Sc3 Sc1 29.46(3) . . ?
N5 Sc3 Sc1 161.42(4) . . ?
N6 Sc3 Sc1 125.16(3) . . ?
N2 Sc3 Sc1 101.80(3) . . ?
N18 Sc3 Sc1 62.32(3) . . ?
N16 Sc3 Sc1 100.39(3) . . ?
Sc2 Sc3 Sc1 61.793(8) . . ?
Sc2 O1 Sc3 115.25(5) . . ?
Sc2 O1 Sc1 123.15(5) . . ?
Sc3 O1 Sc1 121.48(5) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060



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

data_7-CO2_mo_fk178_0m
_database_code_depnum_ccdc_archive 'CCDC 2358943'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H130 N12 O4 Sc2'
_chemical_formula_weight         1437.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3516(15)
_cell_length_b                   17.1001(19)
_cell_length_c                   18.145(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.058(2)
_cell_angle_gamma                90
_cell_volume                     4209.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8303
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      25.80

_exptl_crystal_description       quader
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   0.6750
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62529
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10457
_reflns_number_gt                7711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.8601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10457
_refine_ls_number_parameters     597
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.56652(2) 0.49556(2) 0.43350(2) 0.01629(9) Uani 1 1 d . . . . .
O1 O 0.51135(7) 0.57257(6) 0.50498(6) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.56446(9) 0.68681(6) 0.47431(7) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.52166(9) 0.31663(7) 0.43861(7) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.56533(9) 0.36502(7) 0.39863(7) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.72058(9) 0.53186(8) 0.48173(8) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.70567(9) 0.46219(8) 0.51517(8) 0.0207(3) Uani 1 1 d . . . . .
N5 N 0.43817(10) 0.49872(7) 0.33201(8) 0.0200(3) Uani 1 1 d . . . . .
N6 N 0.49784(10) 0.56104(8) 0.32732(8) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.59707(11) 0.31968(9) 0.35275(9) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.57350(12) 0.24079(9) 0.36283(9) 0.0227(3) Uani 1 1 d . . . . .
H2 H 0.5882 0.1968 0.3366 0.027 Uiso 1 1 calc R U . . .
C3 C 0.52570(11) 0.23907(9) 0.41699(9) 0.0198(3) Uani 1 1 d . . . . .
C4 C 0.65181(13) 0.35016(10) 0.30009(10) 0.0261(4) Uani 1 1 d . . . . .
C8 C 0.48649(12) 0.16743(9) 0.44689(9) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.37325(12) 0.16969(10) 0.42224(11) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.3493 0.1217 0.4395 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3456 0.1737 0.3653 0.041 Uiso 1 1 calc R U . . .
H9C H 0.3527 0.2151 0.4461 0.041 Uiso 1 1 calc R U . . .
C10 C 0.53434(13) 0.15809(10) 0.53551(10) 0.0277(4) Uani 1 1 d . . . . .
H10A H 0.5112 0.1095 0.5524 0.042 Uiso 1 1 calc R U . . .
H10B H 0.5162 0.2026 0.5620 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6062 0.1562 0.5487 0.042 Uiso 1 1 calc R U . . .
C11 C 0.51561(13) 0.09481(9) 0.40935(10) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.4908 0.0477 0.4275 0.041 Uiso 1 1 calc R U . . .
H11B H 0.5876 0.0919 0.4242 0.041 Uiso 1 1 calc R U . . .
H11C H 0.4870 0.0985 0.3525 0.041 Uiso 1 1 calc R U . . .
C12 C 0.79270(11) 0.43597(9) 0.56294(9) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.86546(12) 0.49014(9) 0.56220(10) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.9337 0.4874 0.5911 0.029 Uiso 1 1 calc R U . . .
C14 C 0.81773(11) 0.54902(10) 0.51050(10) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.80232(11) 0.35878(9) 0.60525(10) 0.0225(3) Uani 1 1 d . . . . .
C16 C 0.71834(13) 0.34905(10) 0.63945(11) 0.0287(4) Uani 1 1 d . . . . .
H16A H 0.7256 0.2989 0.6669 0.043 Uiso 1 1 calc R U . . .
H16B H 0.6549 0.3502 0.5972 0.043 Uiso 1 1 calc R U . . .
H16C H 0.7208 0.3918 0.6760 0.043 Uiso 1 1 calc R U . . .
C17 C 0.79741(14) 0.29191(10) 0.54750(11) 0.0306(4) Uani 1 1 d . . . . .
H17A H 0.8069 0.2418 0.5752 0.046 Uiso 1 1 calc R U . . .
H17B H 0.8493 0.2990 0.5239 0.046 Uiso 1 1 calc R U . . .
H17C H 0.7329 0.2923 0.5066 0.046 Uiso 1 1 calc R U . . .
C18 C 0.90172(13) 0.35471(11) 0.67101(11) 0.0334(4) Uani 1 1 d . . . . .
H18A H 0.9066 0.3051 0.6990 0.050 Uiso 1 1 calc R U . . .
H18B H 0.9068 0.3983 0.7072 0.050 Uiso 1 1 calc R U . . .
H18C H 0.9553 0.3582 0.6488 0.050 Uiso 1 1 calc R U . . .
C19 C 0.86122(12) 0.62077(10) 0.48545(10) 0.0266(4) Uani 1 1 d . . . . .
C20 C 0.96937(12) 0.63054(11) 0.53737(12) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.9965 0.6783 0.5225 0.050 Uiso 1 1 calc R U . . .
H20B H 1.0077 0.5853 0.5306 0.050 Uiso 1 1 calc R U . . .
H20C H 0.9727 0.6342 0.5921 0.050 Uiso 1 1 calc R U . . .
C21 C 0.80337(13) 0.69388(10) 0.49301(12) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.8306 0.7396 0.4747 0.049 Uiso 1 1 calc R U . . .
H21B H 0.8086 0.7014 0.5478 0.049 Uiso 1 1 calc R U . . .
H21C H 0.7339 0.6874 0.4614 0.049 Uiso 1 1 calc R U . . .
C22 C 0.85761(13) 0.60988(11) 0.40090(11) 0.0334(4) Uani 1 1 d . . . . .
H22A H 0.8846 0.6564 0.3837 0.050 Uiso 1 1 calc R U . . .
H22B H 0.7891 0.6022 0.3676 0.050 Uiso 1 1 calc R U . . .
H22C H 0.8968 0.5640 0.3972 0.050 Uiso 1 1 calc R U . . .
C23 C 0.45828(12) 0.59428(10) 0.25668(9) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.37312(12) 0.55359(10) 0.21568(10) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.3304 0.5644 0.1645 0.032 Uiso 1 1 calc R U . . .
C25 C 0.36303(12) 0.49371(9) 0.26478(9) 0.0225(3) Uani 1 1 d . . . . .
C26 C 0.50011(13) 0.66680(11) 0.23194(10) 0.0308(4) Uani 1 1 d . . . . .
C27 C 0.60786(17) 0.67675(17) 0.28086(15) 0.0656(8) Uani 1 1 d . . . . .
H27A H 0.6337 0.7247 0.2652 0.098 Uiso 1 1 calc R U . . .
H27B H 0.6457 0.6317 0.2729 0.098 Uiso 1 1 calc R U . . .
H27C H 0.6136 0.6802 0.3361 0.098 Uiso 1 1 calc R U . . .
C28 C 0.44049(19) 0.73729(12) 0.24189(15) 0.0512(6) Uani 1 1 d . . . . .
H28A H 0.4655 0.7845 0.2241 0.077 Uiso 1 1 calc R U . . .
H28B H 0.4466 0.7430 0.2970 0.077 Uiso 1 1 calc R U . . .
H28C H 0.3710 0.7297 0.2109 0.077 Uiso 1 1 calc R U . . .
C29 C 0.49311(19) 0.65974(13) 0.14601(12) 0.0492(6) Uani 1 1 d . . . . .
H29A H 0.5215 0.7065 0.1305 0.074 Uiso 1 1 calc R U . . .
H29B H 0.4238 0.6549 0.1136 0.074 Uiso 1 1 calc R U . . .
H29C H 0.5295 0.6134 0.1391 0.074 Uiso 1 1 calc R U . . .
C30 C 0.28574(13) 0.43023(10) 0.24970(10) 0.0285(4) Uani 1 1 d . U . . .
C34 C 0.52251(11) 0.64801(9) 0.50907(9) 0.0189(3) Uani 1 1 d . . . . .
C5 C 0.6277(3) 0.3008(2) 0.22673(18) 0.0383(8) Uani 0.620(3) 1 d . . P A 1
H5A H 0.6645 0.3204 0.1936 0.057 Uiso 0.620(3) 1 calc R U P A 1
H5B H 0.5569 0.3037 0.1983 0.057 Uiso 0.620(3) 1 calc R U P A 1
H5C H 0.6462 0.2463 0.2410 0.057 Uiso 0.620(3) 1 calc R U P A 1
C6 C 0.7669(2) 0.3394(2) 0.34623(19) 0.0359(8) Uani 0.620(3) 1 d . . P A 1
H6A H 0.8051 0.3562 0.3131 0.054 Uiso 0.620(3) 1 calc R U P A 1
H6B H 0.7808 0.2842 0.3600 0.054 Uiso 0.620(3) 1 calc R U P A 1
H6C H 0.7854 0.3711 0.3938 0.054 Uiso 0.620(3) 1 calc R U P A 1
C7 C 0.6343(2) 0.43485(17) 0.28086(19) 0.0311(7) Uani 0.620(3) 1 d . . P A 1
H7A H 0.6681 0.4500 0.2440 0.047 Uiso 0.620(3) 1 calc R U P A 1
H7B H 0.6600 0.4659 0.3286 0.047 Uiso 0.620(3) 1 calc R U P A 1
H7C H 0.5634 0.4443 0.2573 0.047 Uiso 0.620(3) 1 calc R U P A 1
C31 C 0.1807(10) 0.4639(9) 0.2220(9) 0.045(2) Uani 0.45(2) 1 d . U P B 1
H31A H 0.1329 0.4210 0.2097 0.067 Uiso 0.45(2) 1 calc R U P B 1
H31B H 0.1714 0.4959 0.1754 0.067 Uiso 0.45(2) 1 calc R U P B 1
H31C H 0.1709 0.4963 0.2634 0.067 Uiso 0.45(2) 1 calc R U P B 1
C32 C 0.2950(12) 0.3743(11) 0.1858(9) 0.062(3) Uani 0.45(2) 1 d . U P B 1
H32A H 0.2488 0.3306 0.1800 0.093 Uiso 0.45(2) 1 calc R U P B 1
H32B H 0.3625 0.3541 0.2006 0.093 Uiso 0.45(2) 1 calc R U P B 1
H32C H 0.2794 0.4026 0.1363 0.093 Uiso 0.45(2) 1 calc R U P B 1
C33 C 0.2977(11) 0.3807(10) 0.3217(8) 0.058(3) Uani 0.45(2) 1 d . U P B 1
H33A H 0.2409 0.3457 0.3120 0.087 Uiso 0.45(2) 1 calc R U P B 1
H33B H 0.3016 0.4149 0.3660 0.087 Uiso 0.45(2) 1 calc R U P B 1
H33C H 0.3582 0.3497 0.3335 0.087 Uiso 0.45(2) 1 calc R U P B 1
C5A C 0.5677(4) 0.3702(4) 0.2172(3) 0.0446(15) Uani 0.380(3) 1 d . . P A 2
H5AA H 0.5989 0.3927 0.1814 0.067 Uiso 0.380(3) 1 calc R U P A 2
H5AB H 0.5207 0.4078 0.2256 0.067 Uiso 0.380(3) 1 calc R U P A 2
H5AC H 0.5329 0.3221 0.1945 0.067 Uiso 0.380(3) 1 calc R U P A 2
C6A C 0.7185(4) 0.2921(3) 0.2880(4) 0.0436(16) Uani 0.380(3) 1 d . . P A 2
H6A1 H 0.7508 0.3128 0.2522 0.065 Uiso 0.380(3) 1 calc R U P A 2
H6A2 H 0.6814 0.2448 0.2656 0.065 Uiso 0.380(3) 1 calc R U P A 2
H6A3 H 0.7684 0.2793 0.3380 0.065 Uiso 0.380(3) 1 calc R U P A 2
C7A C 0.7010(4) 0.4281(3) 0.3294(3) 0.0344(13) Uani 0.380(3) 1 d . . P A 2
H7AA H 0.7334 0.4478 0.2932 0.052 Uiso 0.380(3) 1 calc R U P A 2
H7AB H 0.7502 0.4210 0.3811 0.052 Uiso 0.380(3) 1 calc R U P A 2
H7AC H 0.6512 0.4658 0.3329 0.052 Uiso 0.380(3) 1 calc R U P A 2
C31A C 0.1890(8) 0.4634(8) 0.1982(7) 0.047(2) Uani 0.55(2) 1 d . U P B 2
H31D H 0.1370 0.4241 0.1906 0.071 Uiso 0.55(2) 1 calc R U P B 2
H31E H 0.1947 0.4779 0.1476 0.071 Uiso 0.55(2) 1 calc R U P B 2
H31F H 0.1723 0.5098 0.2231 0.071 Uiso 0.55(2) 1 calc R U P B 2
C32A C 0.3189(11) 0.3640(8) 0.2085(9) 0.062(3) Uani 0.55(2) 1 d . U P B 2
H32D H 0.2665 0.3247 0.1917 0.093 Uiso 0.55(2) 1 calc R U P B 2
H32E H 0.3785 0.3399 0.2444 0.093 Uiso 0.55(2) 1 calc R U P B 2
H32F H 0.3332 0.3846 0.1630 0.093 Uiso 0.55(2) 1 calc R U P B 2
C33A C 0.2746(8) 0.4016(6) 0.3263(5) 0.0361(15) Uani 0.55(2) 1 d . U P B 2
H33D H 0.2220 0.3625 0.3152 0.054 Uiso 0.55(2) 1 calc R U P B 2
H33E H 0.2580 0.4459 0.3539 0.054 Uiso 0.55(2) 1 calc R U P B 2
H33F H 0.3367 0.3782 0.3588 0.054 Uiso 0.55(2) 1 calc R U P B 2
C1_1 C 0.1262(3) 0.9457(3) 0.5047(3) 0.1054(16) Uani 0.792(6) 1 d D U P C 1
H1A_1 H 0.1444 0.8928 0.4936 0.158 Uiso 0.792(6) 1 calc R U P C 1
H1B_1 H 0.1135 0.9782 0.4580 0.158 Uiso 0.792(6) 1 calc R U P C 1
H1C_1 H 0.0667 0.9433 0.5199 0.158 Uiso 0.792(6) 1 calc R U P C 1
C2_1 C 0.2100(3) 0.9809(3) 0.5708(3) 0.0729(11) Uani 0.792(6) 1 d D U P C 1
C3_1 C 0.2467(5) 1.0550(3) 0.5651(4) 0.0883(16) Uani 0.792(6) 1 d D U P C 1
H3_1 H 0.2171 1.0850 0.5194 0.106 Uiso 0.792(6) 1 calc R U P C 1
C4_1 C 0.3236(5) 1.0858(4) 0.6232(4) 0.0959(19) Uani 0.792(6) 1 d D U P C 1
H4_1 H 0.3473 1.1364 0.6168 0.115 Uiso 0.792(6) 1 calc R U P C 1
C5_1 C 0.3676(5) 1.0456(3) 0.6905(4) 0.0951(17) Uani 0.792(6) 1 d D U P C 1
H5_1 H 0.4216 1.0676 0.7306 0.114 Uiso 0.792(6) 1 calc R U P C 1
C6_1 C 0.3314(4) 0.9706(3) 0.6993(3) 0.0785(12) Uani 0.792(6) 1 d D U P C 1
H6_1 H 0.3604 0.9411 0.7455 0.094 Uiso 0.792(6) 1 calc R U P C 1
C7_1 C 0.2535(4) 0.9412(3) 0.6399(3) 0.0641(11) Uani 0.792(6) 1 d D U P C 1
H7_1 H 0.2283 0.8912 0.6465 0.077 Uiso 0.792(6) 1 calc R U P C 1
C1_2 C 0.4177(9) 1.0467(9) 0.7398(7) 0.065(4) Uani 0.208(6) 1 d D U P C 2
H1A_2 H 0.4287 1.0011 0.7743 0.098 Uiso 0.208(6) 1 calc R U P C 2
H1B_2 H 0.4041 1.0926 0.7669 0.098 Uiso 0.208(6) 1 calc R U P C 2
H1C_2 H 0.4768 1.0562 0.7253 0.098 Uiso 0.208(6) 1 calc R U P C 2
C2_2 C 0.3335(9) 1.0318(7) 0.6693(7) 0.055(3) Uani 0.208(6) 1 d D U P C 2
C3_2 C 0.2981(13) 1.0814(9) 0.6032(8) 0.046(3) Uani 0.208(6) 1 d D U P C 2
H3_2 H 0.3248 1.1323 0.6036 0.055 Uiso 0.208(6) 1 calc R U P C 2
C4_2 C 0.2242(15) 1.0543(11) 0.5386(9) 0.063(3) Uani 0.208(6) 1 d D U P C 2
H4_2 H 0.2094 1.0830 0.4913 0.075 Uiso 0.208(6) 1 calc R U P C 2
C5_2 C 0.1724(13) 0.9896(10) 0.5395(9) 0.069(3) Uani 0.208(6) 1 d D U P C 2
H5_2 H 0.1121 0.9789 0.4994 0.083 Uiso 0.208(6) 1 calc R U P C 2
C6_2 C 0.2113(11) 0.9376(10) 0.6030(9) 0.068(3) Uani 0.208(6) 1 d D U P C 2
H6_2 H 0.1868 0.8856 0.5989 0.081 Uiso 0.208(6) 1 calc R U P C 2
C7_2 C 0.2841(11) 0.9604(8) 0.6711(8) 0.052(3) Uani 0.208(6) 1 d D U P C 2
H7_2 H 0.3002 0.9294 0.7170 0.063 Uiso 0.208(6) 1 calc R U P C 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
Sc1 N5 2.1383(14) . ?
Sc1 N4 2.1394(13) . ?
Sc1 O1 2.1604(11) 3_666 ?
Sc1 N6 2.1672(13) . ?
Sc1 O1 2.1713(10) . ?
Sc1 N3 2.1854(13) . ?
Sc1 N2 2.3188(13) . ?
Sc1 Sc1 3.5360(6) 3_666 ?
O1 C34 1.2991(18) . ?
O1 Sc1 2.1603(11) 3_666 ?
O2 C34 1.2035(19) . ?
N1 N2 1.3786(17) . ?
N1 C3 1.3896(19) . ?
N1 C34 1.4359(19) 3_666 ?
N2 C1 1.3227(19) . ?
N3 C14 1.352(2) . ?
N3 N4 1.3849(18) . ?
N4 C12 1.344(2) . ?
N5 C25 1.341(2) . ?
N5 N6 1.3870(18) . ?
N6 C23 1.347(2) . ?
C1 C2 1.417(2) . ?
C1 C4 1.514(2) . ?
C2 C3 1.370(2) . ?
C2 H2 0.9500 . ?
C3 C8 1.520(2) . ?
C4 C6A 1.445(5) . ?
C4 C7 1.492(3) . ?
C4 C5 1.518(3) . ?
C4 C7A 1.522(5) . ?
C4 C6 1.601(3) . ?
C4 C5A 1.629(6) . ?
C8 C10 1.537(2) . ?
C8 C11 1.538(2) . ?
C8 C9 1.539(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.399(2) . ?
C12 C15 1.511(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C19 1.512(2) . ?
C15 C18 1.534(2) . ?
C15 C16 1.534(2) . ?
C15 C17 1.537(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.529(3) . ?
C19 C21 1.531(2) . ?
C19 C20 1.539(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(2) . ?
C23 C26 1.508(2) . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.512(2) . ?
C26 C27 1.520(3) . ?
C26 C28 1.523(3) . ?
C26 C29 1.534(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31A 1.509(10) . ?
C30 C32A 1.516(11) . ?
C30 C33 1.518(12) . ?
C30 C33A 1.530(9) . ?
C30 C31 1.537(12) . ?
C30 C32 1.542(15) . ?
C34 N1 1.4359(19) 3_666 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C1_1 C2_1 1.518(7) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C7_1 1.384(5) . ?
C2_1 C3_1 1.388(6) . ?
C3_1 C4_1 1.359(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.363(7) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.413(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.370(6) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.467(14) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C7_2 1.417(12) . ?
C2_2 C3_2 1.421(11) . ?
C3_2 C4_2 1.379(12) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.336(12) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.418(12) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.387(12) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 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
N5 Sc1 N4 161.83(5) . . ?
N5 Sc1 O1 90.75(5) . 3_666 ?
N4 Sc1 O1 91.24(5) . 3_666 ?
N5 Sc1 N6 37.58(5) . . ?
N4 Sc1 N6 143.54(5) . . ?
O1 Sc1 N6 125.18(5) 3_666 . ?
N5 Sc1 O1 96.86(5) . . ?
N4 Sc1 O1 100.83(5) . . ?
O1 Sc1 O1 70.56(5) 3_666 . ?
N6 Sc1 O1 93.96(5) . . ?
N5 Sc1 N3 144.31(5) . . ?
N4 Sc1 N3 37.33(5) . . ?
O1 Sc1 N3 124.94(5) 3_666 . ?
N6 Sc1 N3 108.44(5) . . ?
O1 Sc1 N3 96.15(5) . . ?
N5 Sc1 N2 82.06(5) . . ?
N4 Sc1 N2 81.62(5) . . ?
O1 Sc1 N2 70.30(4) 3_666 . ?
N6 Sc1 N2 107.11(5) . . ?
O1 Sc1 N2 140.82(4) . . ?
N3 Sc1 N2 107.40(5) . . ?
N5 Sc1 Sc1 94.67(4) . 3_666 ?
N4 Sc1 Sc1 97.39(4) . 3_666 ?
O1 Sc1 Sc1 35.39(3) 3_666 3_666 ?
N6 Sc1 Sc1 113.23(4) . 3_666 ?
O1 Sc1 Sc1 35.18(3) . 3_666 ?
N3 Sc1 Sc1 114.56(4) . 3_666 ?
N2 Sc1 Sc1 105.67(3) . 3_666 ?
C34 O1 Sc1 125.52(9) . 3_666 ?
C34 O1 Sc1 125.04(9) . . ?
Sc1 O1 Sc1 109.44(5) 3_666 . ?
N2 N1 C3 110.87(12) . . ?
N2 N1 C34 118.02(12) . 3_666 ?
C3 N1 C34 131.05(13) . 3_666 ?
C1 N2 N1 106.78(12) . . ?
C1 N2 Sc1 139.70(10) . . ?
N1 N2 Sc1 113.48(9) . . ?
C14 N3 N4 107.75(12) . . ?
C14 N3 Sc1 175.84(12) . . ?
N4 N3 Sc1 69.53(7) . . ?
C12 N4 N3 109.01(12) . . ?
C12 N4 Sc1 175.32(12) . . ?
N3 N4 Sc1 73.14(8) . . ?
C25 N5 N6 108.82(13) . . ?
C25 N5 Sc1 172.88(11) . . ?
N6 N5 Sc1 72.34(8) . . ?
C23 N6 N5 107.81(13) . . ?
C23 N6 Sc1 172.89(12) . . ?
N5 N6 Sc1 70.08(8) . . ?
N2 C1 C2 109.32(14) . . ?
N2 C1 C4 123.49(14) . . ?
C2 C1 C4 127.17(14) . . ?
C3 C2 C1 108.03(14) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 N1 105.00(13) . . ?
C2 C3 C8 127.13(14) . . ?
N1 C3 C8 127.87(14) . . ?
C6A C4 C1 111.4(2) . . ?
C7 C4 C1 113.55(16) . . ?
C7 C4 C5 111.2(2) . . ?
C1 C4 C5 110.21(17) . . ?
C6A C4 C7A 113.6(3) . . ?
C1 C4 C7A 111.0(2) . . ?
C7 C4 C6 107.5(2) . . ?
C1 C4 C6 106.85(16) . . ?
C5 C4 C6 107.2(2) . . ?
C6A C4 C5A 109.4(4) . . ?
C1 C4 C5A 106.0(2) . . ?
C7A C4 C5A 105.0(3) . . ?
C3 C8 C10 111.48(13) . . ?
C3 C8 C11 107.86(13) . . ?
C10 C8 C11 106.63(13) . . ?
C3 C8 C9 110.78(13) . . ?
C10 C8 C9 112.05(14) . . ?
C11 C8 C9 107.79(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 108.19(14) . . ?
N4 C12 C15 122.07(14) . . ?
C13 C12 C15 129.70(14) . . ?
C14 C13 C12 106.28(14) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
N3 C14 C13 108.75(14) . . ?
N3 C14 C19 122.34(14) . . ?
C13 C14 C19 128.90(14) . . ?
C12 C15 C18 110.03(14) . . ?
C12 C15 C16 110.29(13) . . ?
C18 C15 C16 109.54(14) . . ?
C12 C15 C17 109.11(14) . . ?
C18 C15 C17 108.70(14) . . ?
C16 C15 C17 109.14(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C22 108.70(14) . . ?
C14 C19 C21 110.26(13) . . ?
C22 C19 C21 110.33(15) . . ?
C14 C19 C20 109.67(14) . . ?
C22 C19 C20 108.92(14) . . ?
C21 C19 C20 108.92(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.75(15) . . ?
N6 C23 C26 123.05(15) . . ?
C24 C23 C26 128.11(15) . . ?
C23 C24 C25 106.36(14) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N5 C25 C24 108.27(14) . . ?
N5 C25 C30 122.34(15) . . ?
C24 C25 C30 129.36(15) . . ?
C23 C26 C27 110.24(15) . . ?
C23 C26 C28 108.77(15) . . ?
C27 C26 C28 110.2(2) . . ?
C23 C26 C29 109.72(16) . . ?
C27 C26 C29 108.59(18) . . ?
C28 C26 C29 109.27(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31A C30 C25 108.3(5) . . ?
C31A C30 C32A 110.5(6) . . ?
C25 C30 C32A 107.2(5) . . ?
C25 C30 C33 112.0(5) . . ?
C31A C30 C33A 109.5(5) . . ?
C25 C30 C33A 110.7(4) . . ?
C32A C30 C33A 110.6(6) . . ?
C25 C30 C31 111.9(6) . . ?
C33 C30 C31 108.2(6) . . ?
C25 C30 C32 110.1(8) . . ?
C33 C30 C32 106.7(9) . . ?
C31 C30 C32 107.6(7) . . ?
O2 C34 O1 126.24(14) . . ?
O2 C34 N1 121.24(14) . 3_666 ?
O1 C34 N1 112.52(13) . 3_666 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4 C6A H6A1 109.5 . . ?
C4 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C4 C7A H7AA 109.5 . . ?
C4 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30 C32A H32D 109.5 . . ?
C30 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C30 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33A H33D 109.5 . . ?
C30 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C30 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C7_1 C2_1 C3_1 116.5(5) . . ?
C7_1 C2_1 C1_1 121.8(5) . . ?
C3_1 C2_1 C1_1 121.7(4) . . ?
C4_1 C3_1 C2_1 121.9(5) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 121.4(6) . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C4_1 C5_1 C6_1 118.6(6) . . ?
C4_1 C5_1 H5_1 120.7 . . ?
C6_1 C5_1 H5_1 120.7 . . ?
C7_1 C6_1 C5_1 118.7(5) . . ?
C7_1 C6_1 H6_1 120.6 . . ?
C5_1 C6_1 H6_1 120.6 . . ?
C6_1 C7_1 C2_1 122.9(4) . . ?
C6_1 C7_1 H7_1 118.5 . . ?
C2_1 C7_1 H7_1 118.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C7_2 C2_2 C3_2 119.3(10) . . ?
C7_2 C2_2 C1_2 113.9(10) . . ?
C3_2 C2_2 C1_2 126.7(11) . . ?
C4_2 C3_2 C2_2 118.8(11) . . ?
C4_2 C3_2 H3_2 120.6 . . ?
C2_2 C3_2 H3_2 120.6 . . ?
C5_2 C4_2 C3_2 122.9(13) . . ?
C5_2 C4_2 H4_2 118.6 . . ?
C3_2 C4_2 H4_2 118.6 . . ?
C4_2 C5_2 C6_2 117.2(13) . . ?
C4_2 C5_2 H5_2 121.4 . . ?
C6_2 C5_2 H5_2 121.4 . . ?
C7_2 C6_2 C5_2 121.9(13) . . ?
C7_2 C6_2 H6_2 119.0 . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C6_2 C7_2 C2_2 117.3(11) . . ?
C6_2 C7_2 H7_2 121.3 . . ?
C2_2 C7_2 H7_2 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 C1 -0.30(16) . . . . ?
C34 N1 N2 C1 -177.80(13) 3_666 . . . ?
C3 N1 N2 Sc1 -178.25(9) . . . . ?
C34 N1 N2 Sc1 4.25(15) 3_666 . . . ?
C14 N3 N4 C12 -1.03(18) . . . . ?
Sc1 N3 N4 C12 175.63(12) . . . . ?
C14 N3 N4 Sc1 -176.66(12) . . . . ?
C25 N5 N6 C23 0.22(17) . . . . ?
Sc1 N5 N6 C23 172.83(12) . . . . ?
C25 N5 N6 Sc1 -172.60(12) . . . . ?
N1 N2 C1 C2 0.18(16) . . . . ?
Sc1 N2 C1 C2 177.27(12) . . . . ?
N1 N2 C1 C4 -178.55(14) . . . . ?
Sc1 N2 C1 C4 -1.5(3) . . . . ?
N2 C1 C2 C3 0.00(18) . . . . ?
C4 C1 C2 C3 178.67(15) . . . . ?
C1 C2 C3 N1 -0.18(17) . . . . ?
C1 C2 C3 C8 -179.83(14) . . . . ?
N2 N1 C3 C2 0.29(17) . . . . ?
C34 N1 C3 C2 177.37(14) 3_666 . . . ?
N2 N1 C3 C8 179.94(14) . . . . ?
C34 N1 C3 C8 -3.0(3) 3_666 . . . ?
N2 C1 C4 C6A 150.9(3) . . . . ?
C2 C1 C4 C6A -27.6(4) . . . . ?
N2 C1 C4 C7 -22.0(3) . . . . ?
C2 C1 C4 C7 159.5(2) . . . . ?
N2 C1 C4 C5 -147.6(2) . . . . ?
C2 C1 C4 C5 33.9(3) . . . . ?
N2 C1 C4 C7A 23.2(3) . . . . ?
C2 C1 C4 C7A -155.3(3) . . . . ?
N2 C1 C4 C6 96.3(2) . . . . ?
C2 C1 C4 C6 -82.2(2) . . . . ?
N2 C1 C4 C5A -90.2(3) . . . . ?
C2 C1 C4 C5A 91.3(3) . . . . ?
C2 C3 C8 C10 120.31(18) . . . . ?
N1 C3 C8 C10 -59.3(2) . . . . ?
C2 C3 C8 C11 3.6(2) . . . . ?
N1 C3 C8 C11 -176.00(15) . . . . ?
C2 C3 C8 C9 -114.18(18) . . . . ?
N1 C3 C8 C9 66.2(2) . . . . ?
N3 N4 C12 C13 1.35(18) . . . . ?
N3 N4 C12 C15 -176.77(14) . . . . ?
N4 C12 C13 C14 -1.14(19) . . . . ?
C15 C12 C13 C14 176.79(16) . . . . ?
N4 N3 C14 C13 0.30(18) . . . . ?
N4 N3 C14 C19 178.79(15) . . . . ?
C12 C13 C14 N3 0.51(19) . . . . ?
C12 C13 C14 C19 -177.85(16) . . . . ?
N4 C12 C15 C18 -164.66(15) . . . . ?
C13 C12 C15 C18 17.7(2) . . . . ?
N4 C12 C15 C16 -43.7(2) . . . . ?
C13 C12 C15 C16 138.61(18) . . . . ?
N4 C12 C15 C17 76.17(19) . . . . ?
C13 C12 C15 C17 -101.5(2) . . . . ?
N3 C14 C19 C22 -69.7(2) . . . . ?
C13 C14 C19 C22 108.5(2) . . . . ?
N3 C14 C19 C21 51.4(2) . . . . ?
C13 C14 C19 C21 -130.43(19) . . . . ?
N3 C14 C19 C20 171.35(15) . . . . ?
C13 C14 C19 C20 -10.5(2) . . . . ?
N5 N6 C23 C24 0.02(18) . . . . ?
N5 N6 C23 C26 176.62(14) . . . . ?
N6 C23 C24 C25 -0.24(19) . . . . ?
C26 C23 C24 C25 -176.62(16) . . . . ?
N6 N5 C25 C24 -0.37(17) . . . . ?
N6 N5 C25 C30 178.13(14) . . . . ?
C23 C24 C25 N5 0.38(18) . . . . ?
C23 C24 C25 C30 -177.98(16) . . . . ?
N6 C23 C26 C27 22.0(3) . . . . ?
C24 C23 C26 C27 -162.1(2) . . . . ?
N6 C23 C26 C28 -99.0(2) . . . . ?
C24 C23 C26 C28 76.9(2) . . . . ?
N6 C23 C26 C29 141.51(18) . . . . ?
C24 C23 C26 C29 -42.6(2) . . . . ?
N5 C25 C30 C31A 147.3(6) . . . . ?
C24 C25 C30 C31A -34.6(6) . . . . ?
N5 C25 C30 C32A -93.5(7) . . . . ?
C24 C25 C30 C32A 84.7(7) . . . . ?
N5 C25 C30 C33 6.4(9) . . . . ?
C24 C25 C30 C33 -175.4(9) . . . . ?
N5 C25 C30 C33A 27.2(4) . . . . ?
C24 C25 C30 C33A -154.7(4) . . . . ?
N5 C25 C30 C31 128.2(7) . . . . ?
C24 C25 C30 C31 -53.6(7) . . . . ?
N5 C25 C30 C32 -112.1(7) . . . . ?
C24 C25 C30 C32 66.0(7) . . . . ?
Sc1 O1 C34 O2 -178.87(12) 3_666 . . . ?
Sc1 O1 C34 O2 0.1(2) . . . . ?
Sc1 O1 C34 N1 1.18(17) 3_666 . . 3_666 ?
Sc1 O1 C34 N1 -179.82(8) . . . 3_666 ?
C7_1 C2_1 C3_1 C4_1 2.3(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.9(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0(6) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.4(5) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.5(6) . . . . ?
C1_1 C2_1 C7_1 C6_1 177.7(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 -7.9(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 173.2(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 12(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -16(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 17(2) . . . . ?
C5_2 C6_2 C7_2 C2_2 -13(2) . . . . ?
C3_2 C2_2 C7_2 C6_2 8.6(17) . . . . ?
C1_2 C2_2 C7_2 C6_2 -172.4(11) . . . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055



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

data_10_mo_FK253_0ma_b
_database_code_depnum_ccdc_archive 'CCDC 2358941'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H89 N6 O4 Y'
_chemical_formula_weight         915.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   22.7827(11)
_cell_length_b                   9.7252(5)
_cell_length_c                   23.6286(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5235.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.264
_cell_measurement_theta_max      27.16

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   0.6745
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70066
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15927
_reflns_number_gt                9970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+4.3254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15927
_refine_ls_number_parameters     1021
_refine_ls_number_restraints     2700
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.66953(19) 0.8234(5) 0.4941(5) 0.0309(9) Uani 1 1 d . U . . .
C27 C 0.6927(3) 0.6908(7) 0.5168(3) 0.057(2) Uani 1 1 d . U . . .
H27A H 0.727607 0.708707 0.539888 0.085 Uiso 1 1 calc R U . . .
H27B H 0.703161 0.630157 0.485241 0.085 Uiso 1 1 calc R U . . .
H27C H 0.662572 0.646530 0.540105 0.085 Uiso 1 1 calc R U . . .
N1 N 0.4130(3) 0.4633(7) 0.4680(3) 0.0254(12) Uani 1 1 d . U . . .
N2 N 0.4170(3) 0.4676(7) 0.5267(3) 0.0265(12) Uani 1 1 d . U . . .
O2 O 0.43871(11) 0.7824(3) 0.4977(4) 0.0232(5) Uani 1 1 d . U . . .
Y1 Y 0.49946(2) 0.58118(3) 0.49778(12) 0.01482(9) Uani 1 1 d . . . . .
C1 C 0.3676(8) 0.397(2) 0.5483(7) 0.025(2) Uani 0.617(4) 1 d . U P A 1
C2 C 0.3343(9) 0.352(2) 0.5014(7) 0.021(2) Uani 0.617(4) 1 d . U P A 1
H2 H 0.298013 0.304010 0.501263 0.025 Uiso 0.617(4) 1 calc R U P A 1
C3 C 0.3684(8) 0.3970(19) 0.4543(7) 0.019(2) Uani 0.617(4) 1 d . U P A 1
C4 C 0.3516(7) 0.3918(18) 0.6107(8) 0.043(2) Uani 0.617(4) 1 d D U P A 1
C5 C 0.4044(7) 0.3081(19) 0.6352(8) 0.059(4) Uani 0.617(4) 1 d D U P A 1
H5A H 0.400764 0.302073 0.676444 0.089 Uiso 0.617(4) 1 calc R U P A 1
H5B H 0.441280 0.354320 0.625468 0.089 Uiso 0.617(4) 1 calc R U P A 1
H5C H 0.404316 0.215274 0.619006 0.089 Uiso 0.617(4) 1 calc R U P A 1
C6 C 0.3525(9) 0.5392(19) 0.6367(8) 0.059(4) Uani 0.617(4) 1 d D U P A 1
H6A H 0.338662 0.535314 0.675982 0.089 Uiso 0.617(4) 1 calc R U P A 1
H6B H 0.326774 0.599604 0.614699 0.089 Uiso 0.617(4) 1 calc R U P A 1
H6C H 0.392668 0.575278 0.635919 0.089 Uiso 0.617(4) 1 calc R U P A 1
C7 C 0.2905(8) 0.317(2) 0.6122(10) 0.068(5) Uani 0.617(4) 1 d D U P A 1
H7A H 0.277255 0.307894 0.651468 0.101 Uiso 0.617(4) 1 calc R U P A 1
H7B H 0.294306 0.225200 0.595268 0.101 Uiso 0.617(4) 1 calc R U P A 1
H7C H 0.261707 0.370530 0.590659 0.101 Uiso 0.617(4) 1 calc R U P A 1
C8 C 0.3566(8) 0.3646(15) 0.3932(6) 0.035(2) Uani 0.617(4) 1 d . U P A 1
C9 C 0.2989(7) 0.2901(14) 0.3818(7) 0.033(3) Uani 0.617(4) 1 d . U P A 1
H9A H 0.291818 0.286528 0.340970 0.049 Uiso 0.617(4) 1 calc R U P A 1
H9B H 0.266735 0.339618 0.400340 0.049 Uiso 0.617(4) 1 calc R U P A 1
H9C H 0.301135 0.196388 0.396916 0.049 Uiso 0.617(4) 1 calc R U P A 1
C10 C 0.4030(7) 0.3372(16) 0.3501(6) 0.040(2) Uani 0.617(4) 1 d . U P A 1
H10A H 0.387520 0.356530 0.312268 0.060 Uiso 0.617(4) 1 calc R U P A 1
H10B H 0.415071 0.240587 0.352321 0.060 Uiso 0.617(4) 1 calc R U P A 1
H10C H 0.436976 0.396434 0.357473 0.060 Uiso 0.617(4) 1 calc R U P A 1
C11 C 0.3510(7) 0.4942(15) 0.3618(7) 0.045(3) Uani 0.617(4) 1 d . U P A 1
H11A H 0.360032 0.478165 0.321762 0.067 Uiso 0.617(4) 1 calc R U P A 1
H11B H 0.378505 0.562014 0.377250 0.067 Uiso 0.617(4) 1 calc R U P A 1
H11C H 0.310815 0.528925 0.365335 0.067 Uiso 0.617(4) 1 calc R U P A 1
C12 C 0.5331(5) 0.6520(12) 0.6446(5) 0.0226(18) Uani 0.617(4) 1 d . U P A 1
C13 C 0.5679(6) 0.5459(13) 0.6676(6) 0.029(2) Uani 0.617(4) 1 d . U P A 1
H13 H 0.581587 0.535624 0.705319 0.035 Uiso 0.617(4) 1 calc R U P A 1
C14 C 0.5776(6) 0.4589(11) 0.6206(6) 0.0208(17) Uani 0.617(4) 1 d . U P A 1
C15 C 0.5158(9) 0.783(2) 0.6775(9) 0.032(2) Uani 0.617(4) 1 d . U P A 1
C16 C 0.5726(9) 0.860(2) 0.7143(8) 0.042(4) Uani 0.617(4) 1 d . U P A 1
H16A H 0.556988 0.904712 0.748351 0.063 Uiso 0.617(4) 1 calc R U P A 1
H16B H 0.591569 0.929032 0.690254 0.063 Uiso 0.617(4) 1 calc R U P A 1
H16C H 0.601405 0.790159 0.725328 0.063 Uiso 0.617(4) 1 calc R U P A 1
C17 C 0.4810(7) 0.7350(17) 0.7301(6) 0.037(3) Uani 0.617(4) 1 d . U P A 1
H17A H 0.468732 0.815299 0.752180 0.055 Uiso 0.617(4) 1 calc R U P A 1
H17B H 0.505932 0.675750 0.753492 0.055 Uiso 0.617(4) 1 calc R U P A 1
H17C H 0.446235 0.683467 0.717939 0.055 Uiso 0.617(4) 1 calc R U P A 1
C18 C 0.4802(8) 0.8751(16) 0.6390(7) 0.033(3) Uani 0.617(4) 1 d . U P A 1
H18A H 0.458038 0.941178 0.661803 0.049 Uiso 0.617(4) 1 calc R U P A 1
H18B H 0.452942 0.818974 0.616712 0.049 Uiso 0.617(4) 1 calc R U P A 1
H18C H 0.506645 0.924736 0.613380 0.049 Uiso 0.617(4) 1 calc R U P A 1
C19 C 0.6073(7) 0.3163(15) 0.6187(6) 0.027(2) Uani 0.617(4) 1 d . U P A 1
C20 C 0.6468(8) 0.2949(18) 0.6749(6) 0.056(4) Uani 0.617(4) 1 d . U P A 1
H20A H 0.663897 0.202450 0.674570 0.084 Uiso 0.617(4) 1 calc R U P A 1
H20B H 0.622067 0.305699 0.708549 0.084 Uiso 0.617(4) 1 calc R U P A 1
H20C H 0.678261 0.363508 0.675604 0.084 Uiso 0.617(4) 1 calc R U P A 1
C21 C 0.6490(7) 0.3121(16) 0.5652(6) 0.032(3) Uani 0.617(4) 1 d . U P A 1
H21A H 0.673496 0.229403 0.566807 0.048 Uiso 0.617(4) 1 calc R U P A 1
H21B H 0.674111 0.393897 0.565053 0.048 Uiso 0.617(4) 1 calc R U P A 1
H21C H 0.625175 0.310428 0.530693 0.048 Uiso 0.617(4) 1 calc R U P A 1
C22 C 0.5645(8) 0.2070(18) 0.6130(7) 0.031(3) Uani 0.617(4) 1 d . U P A 1
H22A H 0.584480 0.117804 0.614382 0.047 Uiso 0.617(4) 1 calc R U P A 1
H22B H 0.543999 0.216353 0.576719 0.047 Uiso 0.617(4) 1 calc R U P A 1
H22C H 0.536034 0.212783 0.643995 0.047 Uiso 0.617(4) 1 calc R U P A 1
C23 C 0.6232(5) 0.7868(10) 0.4471(5) 0.0170(16) Uani 0.617(4) 1 d . U P A 1
C24 C 0.6172(5) 0.8294(11) 0.3914(5) 0.0158(17) Uani 0.617(4) 1 d . U P A 1
H24 H 0.643355 0.886096 0.370463 0.019 Uiso 0.617(4) 1 calc R U P A 1
C25 C 0.5634(5) 0.7698(12) 0.3721(5) 0.0157(15) Uani 0.617(4) 1 d . U P A 1
C28 C 0.6401(7) 0.9060(17) 0.5392(8) 0.053(3) Uani 0.617(4) 1 d . U P A 1
H28A H 0.605203 0.950880 0.523444 0.080 Uiso 0.617(4) 1 calc R U P A 1
H28B H 0.667297 0.976035 0.553368 0.080 Uiso 0.617(4) 1 calc R U P A 1
H28C H 0.628414 0.845344 0.570343 0.080 Uiso 0.617(4) 1 calc R U P A 1
C29 C 0.7199(7) 0.8943(19) 0.4619(9) 0.057(4) Uani 0.617(4) 1 d . U P A 1
H29A H 0.711140 0.992506 0.457873 0.086 Uiso 0.617(4) 1 calc R U P A 1
H29B H 0.723996 0.852688 0.424380 0.086 Uiso 0.617(4) 1 calc R U P A 1
H29C H 0.756590 0.882983 0.483065 0.086 Uiso 0.617(4) 1 calc R U P A 1
C30 C 0.5330(7) 0.7749(18) 0.3167(7) 0.0199(18) Uani 0.617(4) 1 d . U P A 1
C31 C 0.4735(6) 0.8339(16) 0.3229(7) 0.031(3) Uani 0.617(4) 1 d . U P A 1
H31A H 0.453768 0.834075 0.286100 0.047 Uiso 0.617(4) 1 calc R U P A 1
H31B H 0.476512 0.928305 0.337111 0.047 Uiso 0.617(4) 1 calc R U P A 1
H31C H 0.450830 0.778251 0.349749 0.047 Uiso 0.617(4) 1 calc R U P A 1
C32 C 0.5279(8) 0.6318(15) 0.2934(6) 0.033(3) Uani 0.617(4) 1 d . U P A 1
H32A H 0.508591 0.634965 0.256386 0.050 Uiso 0.617(4) 1 calc R U P A 1
H32B H 0.504516 0.575247 0.319375 0.050 Uiso 0.617(4) 1 calc R U P A 1
H32C H 0.567097 0.591715 0.289372 0.050 Uiso 0.617(4) 1 calc R U P A 1
C33 C 0.5672(7) 0.8655(16) 0.2747(6) 0.031(3) Uani 0.617(4) 1 d . U P A 1
H33A H 0.546980 0.865637 0.238078 0.046 Uiso 0.617(4) 1 calc R U P A 1
H33B H 0.606938 0.828988 0.269974 0.046 Uiso 0.617(4) 1 calc R U P A 1
H33C H 0.569290 0.959729 0.289309 0.046 Uiso 0.617(4) 1 calc R U P A 1
C34 C 0.5271(6) 0.2549(11) 0.4494(5) 0.027(2) Uani 0.617(4) 1 d . U P A 1
H34A H 0.483927 0.251612 0.445132 0.033 Uiso 0.617(4) 1 calc R U P A 1
H34B H 0.538587 0.206631 0.484547 0.033 Uiso 0.617(4) 1 calc R U P A 1
C35 C 0.5593(8) 0.192(2) 0.3958(7) 0.035(3) Uani 0.617(4) 1 d . U P A 1
H35A H 0.566658 0.092832 0.401203 0.042 Uiso 0.617(4) 1 calc R U P A 1
H35B H 0.535008 0.204655 0.361400 0.042 Uiso 0.617(4) 1 calc R U P A 1
C36 C 0.6105(7) 0.2610(14) 0.3906(7) 0.043(3) Uani 0.617(4) 1 d . U P A 1
H36A H 0.622338 0.266320 0.350355 0.051 Uiso 0.617(4) 1 calc R U P A 1
H36B H 0.641908 0.213511 0.411997 0.051 Uiso 0.617(4) 1 calc R U P A 1
C37 C 0.6007(6) 0.4033(12) 0.4142(7) 0.029(2) Uani 0.617(4) 1 d . U P A 1
H37A H 0.634774 0.432541 0.437230 0.035 Uiso 0.617(4) 1 calc R U P A 1
H37B H 0.595091 0.470389 0.383112 0.035 Uiso 0.617(4) 1 calc R U P A 1
C38 C 0.4579(8) 0.9191(15) 0.5100(9) 0.033(2) Uani 0.617(4) 1 d . U P A 1
H38A H 0.481267 0.919028 0.545302 0.039 Uiso 0.617(4) 1 calc R U P A 1
H38B H 0.483447 0.952371 0.478911 0.039 Uiso 0.617(4) 1 calc R U P A 1
C39 C 0.4093(5) 1.0087(12) 0.5161(5) 0.042(2) Uani 0.617(4) 1 d . U P A 1
H39A H 0.413883 1.090057 0.491279 0.050 Uiso 0.617(4) 1 calc R U P A 1
H39B H 0.406035 1.040594 0.555761 0.050 Uiso 0.617(4) 1 calc R U P A 1
C40 C 0.3537(6) 0.9255(14) 0.4990(12) 0.036(2) Uani 0.617(4) 1 d . U P A 1
H40A H 0.320572 0.944728 0.524939 0.043 Uiso 0.617(4) 1 calc R U P A 1
H40B H 0.341536 0.946972 0.459739 0.043 Uiso 0.617(4) 1 calc R U P A 1
C41 C 0.3742(7) 0.7763(16) 0.5042(8) 0.030(3) Uani 0.617(4) 1 d . U P A 1
H41A H 0.363364 0.737928 0.541615 0.036 Uiso 0.617(4) 1 calc R U P A 1
H41B H 0.356392 0.718683 0.474256 0.036 Uiso 0.617(4) 1 calc R U P A 1
N3 N 0.5236(6) 0.6288(12) 0.5922(5) 0.0198(16) Uani 0.617(4) 1 d . U P A 1
N4 N 0.5488(5) 0.5042(11) 0.5756(4) 0.0190(16) Uani 0.617(4) 1 d . U P A 1
N5 N 0.5764(5) 0.7140(10) 0.4614(5) 0.0174(16) Uani 0.617(4) 1 d . U P A 1
N6 N 0.5380(5) 0.7034(11) 0.4174(4) 0.0158(15) Uani 0.617(4) 1 d . U P A 1
O1 O 0.5487(4) 0.3948(8) 0.4486(4) 0.0226(16) Uani 0.617(4) 1 d . U P A 1
C1A C 0.3619(12) 0.387(3) 0.5354(11) 0.027(2) Uani 0.383(4) 1 d . U P A 2
C2A C 0.3365(16) 0.355(4) 0.4880(9) 0.021(3) Uani 0.383(4) 1 d . U P A 2
H2A H 0.302135 0.300544 0.484952 0.025 Uiso 0.383(4) 1 calc R U P A 2
C3A C 0.3659(14) 0.411(3) 0.4429(12) 0.020(2) Uani 0.383(4) 1 d . U P A 2
C4A C 0.3533(11) 0.386(3) 0.5991(11) 0.045(3) Uani 0.383(4) 1 d D U P A 2
C5A C 0.3969(9) 0.445(2) 0.6440(8) 0.054(3) Uani 0.383(4) 1 d D U P A 2
H5D H 0.378319 0.443324 0.681435 0.081 Uiso 0.383(4) 1 calc R U P A 2
H5E H 0.407227 0.539482 0.634065 0.081 Uiso 0.383(4) 1 calc R U P A 2
H5F H 0.432487 0.388157 0.644777 0.081 Uiso 0.383(4) 1 calc R U P A 2
C6A C 0.3233(11) 0.523(3) 0.6228(10) 0.056(4) Uani 0.383(4) 1 d D U P A 2
H6D H 0.337723 0.602332 0.601424 0.084 Uiso 0.383(4) 1 calc R U P A 2
H6E H 0.333186 0.534057 0.662892 0.084 Uiso 0.383(4) 1 calc R U P A 2
H6F H 0.280606 0.516113 0.618595 0.084 Uiso 0.383(4) 1 calc R U P A 2
C7A C 0.3139(13) 0.265(3) 0.6193(17) 0.076(7) Uani 0.383(4) 1 d D U P A 2
H7D H 0.279158 0.258838 0.594989 0.113 Uiso 0.383(4) 1 calc R U P A 2
H7E H 0.301608 0.281382 0.658491 0.113 Uiso 0.383(4) 1 calc R U P A 2
H7F H 0.336083 0.178951 0.617202 0.113 Uiso 0.383(4) 1 calc R U P A 2
C8A C 0.3546(11) 0.398(2) 0.3799(11) 0.027(2) Uani 0.383(4) 1 d D U P A 2
C9A C 0.3380(10) 0.549(2) 0.3617(12) 0.036(4) Uani 0.383(4) 1 d . U P A 2
H9D H 0.326764 0.549636 0.321698 0.053 Uiso 0.383(4) 1 calc R U P A 2
H9E H 0.371786 0.609488 0.367479 0.053 Uiso 0.383(4) 1 calc R U P A 2
H9F H 0.304951 0.581162 0.384757 0.053 Uiso 0.383(4) 1 calc R U P A 2
C10A C 0.4042(11) 0.271(2) 0.3734(9) 0.047(5) Uani 0.383(4) 1 d D U P A 2
H10D H 0.401703 0.231327 0.335394 0.070 Uiso 0.383(4) 1 calc R U P A 2
H10E H 0.396175 0.199681 0.401645 0.070 Uiso 0.383(4) 1 calc R U P A 2
H10F H 0.443732 0.308171 0.379493 0.070 Uiso 0.383(4) 1 calc R U P A 2
C11A C 0.2987(12) 0.330(3) 0.3663(10) 0.036(5) Uani 0.383(4) 1 d . U P A 2
H11D H 0.298377 0.303743 0.326183 0.054 Uiso 0.383(4) 1 calc R U P A 2
H11E H 0.266066 0.392735 0.373879 0.054 Uiso 0.383(4) 1 calc R U P A 2
H11F H 0.294396 0.247120 0.389660 0.054 Uiso 0.383(4) 1 calc R U P A 2
C12A C 0.6218(10) 0.799(2) 0.5467(9) 0.023(3) Uani 0.383(4) 1 d . U P A 2
C13A C 0.6143(10) 0.824(2) 0.6066(9) 0.029(3) Uani 0.383(4) 1 d . U P A 2
H13B H 0.640736 0.870710 0.631033 0.034 Uiso 0.383(4) 1 calc R U P A 2
C14A C 0.5640(10) 0.769(2) 0.6204(9) 0.023(2) Uani 0.383(4) 1 d . U P A 2
C17A C 0.7247(10) 0.889(3) 0.5332(11) 0.040(4) Uani 0.383(4) 1 d . U P A 2
H17D H 0.709141 0.957911 0.559291 0.061 Uiso 0.383(4) 1 calc R U P A 2
H17E H 0.753748 0.931482 0.508114 0.061 Uiso 0.383(4) 1 calc R U P A 2
H17F H 0.743437 0.814718 0.554791 0.061 Uiso 0.383(4) 1 calc R U P A 2
C18A C 0.6477(9) 0.9267(19) 0.4629(11) 0.033(4) Uani 0.383(4) 1 d . U P A 2
H18D H 0.639568 1.005780 0.487412 0.049 Uiso 0.383(4) 1 calc R U P A 2
H18E H 0.611310 0.896748 0.444623 0.049 Uiso 0.383(4) 1 calc R U P A 2
H18F H 0.676375 0.953085 0.433959 0.049 Uiso 0.383(4) 1 calc R U P A 2
C19A C 0.5353(12) 0.774(3) 0.6804(13) 0.027(3) Uani 0.383(4) 1 d . U P A 2
C20A C 0.5261(13) 0.627(2) 0.7061(10) 0.034(4) Uani 0.383(4) 1 d . U P A 2
H20D H 0.514186 0.635328 0.745828 0.051 Uiso 0.383(4) 1 calc R U P A 2
H20E H 0.562826 0.575189 0.703697 0.051 Uiso 0.383(4) 1 calc R U P A 2
H20F H 0.495382 0.578968 0.684833 0.051 Uiso 0.383(4) 1 calc R U P A 2
C21A C 0.4714(10) 0.850(3) 0.6754(11) 0.032(4) Uani 0.383(4) 1 d . U P A 2
H21D H 0.450257 0.841349 0.711318 0.047 Uiso 0.383(4) 1 calc R U P A 2
H21E H 0.448511 0.807508 0.645059 0.047 Uiso 0.383(4) 1 calc R U P A 2
H21F H 0.477202 0.948110 0.666806 0.047 Uiso 0.383(4) 1 calc R U P A 2
C22A C 0.5612(12) 0.857(3) 0.6980(12) 0.029(3) Uani 0.383(4) 1 d . U P A 2
H22D H 0.535074 0.931253 0.710615 0.044 Uiso 0.383(4) 1 calc R U P A 2
H22E H 0.587981 0.892639 0.668994 0.044 Uiso 0.383(4) 1 calc R U P A 2
H22F H 0.583918 0.823030 0.730240 0.044 Uiso 0.383(4) 1 calc R U P A 2
C23A C 0.5407(8) 0.6479(19) 0.3494(7) 0.017(2) Uani 0.383(4) 1 d . U P A 2
C24A C 0.5726(8) 0.538(2) 0.3306(9) 0.020(3) Uani 0.383(4) 1 d . U P A 2
H24A H 0.588256 0.527337 0.293616 0.024 Uiso 0.383(4) 1 calc R U P A 2
C25A C 0.5781(9) 0.4437(19) 0.3746(9) 0.022(2) Uani 0.383(4) 1 d . U P A 2
C26A C 0.5130(12) 0.771(3) 0.3191(11) 0.020(3) Uani 0.383(4) 1 d . U P A 2
C27A C 0.4742(12) 0.861(2) 0.3576(10) 0.029(4) Uani 0.383(4) 1 d . U P A 2
H27D H 0.468513 0.951422 0.339856 0.044 Uiso 0.383(4) 1 calc R U P A 2
H27E H 0.493473 0.873213 0.394370 0.044 Uiso 0.383(4) 1 calc R U P A 2
H27F H 0.436057 0.816775 0.363020 0.044 Uiso 0.383(4) 1 calc R U P A 2
C28A C 0.5723(10) 0.855(2) 0.3001(9) 0.026(4) Uani 0.383(4) 1 d . U P A 2
H28D H 0.562132 0.951288 0.292202 0.039 Uiso 0.383(4) 1 calc R U P A 2
H28E H 0.588968 0.813105 0.266068 0.039 Uiso 0.383(4) 1 calc R U P A 2
H28F H 0.601215 0.851844 0.330826 0.039 Uiso 0.383(4) 1 calc R U P A 2
C29A C 0.4718(10) 0.726(2) 0.2706(8) 0.027(4) Uani 0.383(4) 1 d . U P A 2
H29D H 0.459013 0.807501 0.249355 0.041 Uiso 0.383(4) 1 calc R U P A 2
H29E H 0.437383 0.679449 0.286428 0.041 Uiso 0.383(4) 1 calc R U P A 2
H29F H 0.492690 0.663445 0.245197 0.041 Uiso 0.383(4) 1 calc R U P A 2
C30A C 0.6124(11) 0.319(2) 0.3763(11) 0.028(3) Uani 0.383(4) 1 d . U P A 2
C31A C 0.6508(11) 0.317(2) 0.4260(9) 0.031(4) Uani 0.383(4) 1 d . U P A 2
H31D H 0.659055 0.221827 0.436623 0.047 Uiso 0.383(4) 1 calc R U P A 2
H31E H 0.631390 0.364257 0.457577 0.047 Uiso 0.383(4) 1 calc R U P A 2
H31F H 0.687697 0.364385 0.417084 0.047 Uiso 0.383(4) 1 calc R U P A 2
C32A C 0.5634(13) 0.202(3) 0.3719(12) 0.040(5) Uani 0.383(4) 1 d . U P A 2
H32D H 0.581927 0.111901 0.375298 0.060 Uiso 0.383(4) 1 calc R U P A 2
H32E H 0.543429 0.209238 0.335244 0.060 Uiso 0.383(4) 1 calc R U P A 2
H32F H 0.534693 0.214342 0.402414 0.060 Uiso 0.383(4) 1 calc R U P A 2
C33A C 0.6423(10) 0.291(2) 0.3275(9) 0.036(4) Uani 0.383(4) 1 d . U P A 2
H33D H 0.665605 0.207298 0.332654 0.054 Uiso 0.383(4) 1 calc R U P A 2
H33E H 0.668511 0.368071 0.318491 0.054 Uiso 0.383(4) 1 calc R U P A 2
H33F H 0.614416 0.277768 0.296461 0.054 Uiso 0.383(4) 1 calc R U P A 2
C34A C 0.6039(10) 0.4202(19) 0.5818(11) 0.028(3) Uani 0.383(4) 1 d . U P A 2
H34C H 0.598818 0.481694 0.614819 0.033 Uiso 0.383(4) 1 calc R U P A 2
H34D H 0.634042 0.459799 0.556372 0.033 Uiso 0.383(4) 1 calc R U P A 2
C35A C 0.6207(9) 0.279(2) 0.6002(11) 0.033(3) Uani 0.383(4) 1 d . U P A 2
H35C H 0.638818 0.279580 0.638215 0.040 Uiso 0.383(4) 1 calc R U P A 2
H35D H 0.648174 0.235675 0.572978 0.040 Uiso 0.383(4) 1 calc R U P A 2
C36A C 0.5506(12) 0.190(3) 0.6009(13) 0.029(3) Uani 0.383(4) 1 d . U P A 2
H36C H 0.554522 0.089494 0.595167 0.035 Uiso 0.383(4) 1 calc R U P A 2
H36D H 0.527369 0.209154 0.635421 0.035 Uiso 0.383(4) 1 calc R U P A 2
C37A C 0.5312(9) 0.253(2) 0.5572(9) 0.027(3) Uani 0.383(4) 1 d . U P A 2
H37C H 0.487818 0.245502 0.557266 0.033 Uiso 0.383(4) 1 calc R U P A 2
H37D H 0.545489 0.203340 0.523189 0.033 Uiso 0.383(4) 1 calc R U P A 2
C38A C 0.4585(12) 0.926(2) 0.4814(12) 0.024(2) Uani 0.383(4) 1 d . U P A 2
H38C H 0.486818 0.923703 0.449637 0.029 Uiso 0.383(4) 1 calc R U P A 2
H38D H 0.476278 0.974866 0.513857 0.029 Uiso 0.383(4) 1 calc R U P A 2
C39A C 0.3991(8) 0.9938(18) 0.4632(8) 0.032(3) Uani 0.383(4) 1 d . U P A 2
H39C H 0.399097 1.092570 0.473252 0.038 Uiso 0.383(4) 1 calc R U P A 2
H39D H 0.393898 0.985773 0.421685 0.038 Uiso 0.383(4) 1 calc R U P A 2
C40A C 0.3630(11) 0.941(3) 0.4851(12) 0.036(3) Uani 0.383(4) 1 d . U P A 2
H40C H 0.325480 0.956472 0.465019 0.043 Uiso 0.383(4) 1 calc R U P A 2
H40D H 0.359130 0.975836 0.524276 0.043 Uiso 0.383(4) 1 calc R U P A 2
C41A C 0.3776(11) 0.792(3) 0.4857(12) 0.028(3) Uani 0.383(4) 1 d . U P A 2
H41C H 0.354456 0.743535 0.515114 0.034 Uiso 0.383(4) 1 calc R U P A 2
H41D H 0.368737 0.749660 0.448498 0.034 Uiso 0.383(4) 1 calc R U P A 2
N3A N 0.5750(7) 0.7175(16) 0.5309(7) 0.015(2) Uani 0.383(4) 1 d . U P A 2
N5A N 0.5496(7) 0.5021(17) 0.4206(7) 0.018(2) Uani 0.383(4) 1 d . U P A 2
N4A N 0.5403(8) 0.6973(18) 0.5804(7) 0.015(2) Uani 0.383(4) 1 d . U P A 2
N6A N 0.5230(8) 0.6254(18) 0.4072(7) 0.015(2) Uani 0.383(4) 1 d . U P A 2
O1A O 0.5471(7) 0.4007(15) 0.5512(7) 0.025(2) Uani 0.383(4) 1 d . U P A 2
O1_1 O 0.7790(7) 0.588(2) 0.3534(6) 0.095(4) Uani 0.471(10) 1 d D U P B 1
C1_1 C 0.7237(7) 0.640(3) 0.3199(7) 0.095(4) Uani 0.471(10) 1 d D U P B 1
H1A_1 H 0.688853 0.587444 0.332525 0.113 Uiso 0.471(10) 1 calc R U P B 1
H1B_1 H 0.716903 0.737977 0.329178 0.113 Uiso 0.471(10) 1 calc R U P B 1
C2_1 C 0.7293(6) 0.627(3) 0.2626(7) 0.089(4) Uani 0.471(10) 1 d D U P B 1
H2A_1 H 0.709819 0.704648 0.243249 0.106 Uiso 0.471(10) 1 calc R U P B 1
H2B_1 H 0.710647 0.540250 0.249761 0.106 Uiso 0.471(10) 1 calc R U P B 1
C3_1 C 0.7886(7) 0.625(3) 0.2499(7) 0.099(4) Uani 0.471(10) 1 d D U P B 1
H3A_1 H 0.797627 0.549235 0.223469 0.119 Uiso 0.471(10) 1 calc R U P B 1
H3B_1 H 0.800253 0.713179 0.231890 0.119 Uiso 0.471(10) 1 calc R U P B 1
C4_1 C 0.8179(7) 0.608(3) 0.3000(7) 0.094(4) Uani 0.471(10) 1 d D U P B 1
H4A_1 H 0.843403 0.688616 0.306212 0.113 Uiso 0.471(10) 1 calc R U P B 1
H4B_1 H 0.843761 0.526339 0.296269 0.113 Uiso 0.471(10) 1 calc R U P B 1
O1_2 O 0.7289(5) 0.5565(18) 0.3505(6) 0.101(4) Uani 0.529(10) 1 d D U P B 2
C1_2 C 0.7195(5) 0.528(3) 0.2858(7) 0.093(4) Uani 0.529(10) 1 d D U P B 2
H1A_2 H 0.692505 0.448831 0.281341 0.111 Uiso 0.529(10) 1 calc R U P B 2
H1B_2 H 0.700548 0.609128 0.268275 0.111 Uiso 0.529(10) 1 calc R U P B 2
C2_2 C 0.7710(6) 0.500(3) 0.2576(8) 0.093(4) Uani 0.529(10) 1 d D U P B 2
H2A_2 H 0.773048 0.401692 0.247239 0.111 Uiso 0.529(10) 1 calc R U P B 2
H2B_2 H 0.773716 0.555901 0.222644 0.111 Uiso 0.529(10) 1 calc R U P B 2
C3_2 C 0.8155(6) 0.533(3) 0.2940(9) 0.092(4) Uani 0.529(10) 1 d D U P B 2
H3A_2 H 0.846581 0.584793 0.273829 0.110 Uiso 0.529(10) 1 calc R U P B 2
H3B_2 H 0.832943 0.449013 0.310293 0.110 Uiso 0.529(10) 1 calc R U P B 2
C4_2 C 0.7917(7) 0.613(3) 0.3363(10) 0.102(4) Uani 0.529(10) 1 d D U P B 2
H4A_2 H 0.788990 0.710223 0.323544 0.122 Uiso 0.529(10) 1 calc R U P B 2
H4B_2 H 0.816973 0.610020 0.370336 0.122 Uiso 0.529(10) 1 calc R U P B 2
O1_3 O 0.7795(5) 0.6018(11) 0.6403(4) 0.115(3) Uani 1 1 d D U . . .
C1_3 C 0.7319(5) 0.6692(13) 0.6799(5) 0.102(3) Uani 1 1 d D U . . .
H1A_3 H 0.744386 0.763316 0.690446 0.123 Uiso 1 1 calc R U . . .
H1B_3 H 0.694074 0.676002 0.659456 0.123 Uiso 1 1 calc R U . . .
C2_3 C 0.7249(5) 0.5927(12) 0.7271(5) 0.092(3) Uani 1 1 d D U . . .
H2A_3 H 0.691017 0.529709 0.722674 0.111 Uiso 1 1 calc R U . . .
H2B_3 H 0.717649 0.652675 0.760189 0.111 Uiso 1 1 calc R U . . .
C3_3 C 0.7766(5) 0.5176(17) 0.7346(5) 0.102(3) Uani 1 1 d D U . . .
H3A_3 H 0.792796 0.534117 0.772880 0.122 Uiso 1 1 calc R U . . .
H3B_3 H 0.768760 0.418008 0.730380 0.122 Uiso 1 1 calc R U . . .
C4_3 C 0.8158(5) 0.5613(14) 0.6938(5) 0.103(3) Uani 1 1 d D U . . .
H4A_3 H 0.843734 0.486654 0.684461 0.123 Uiso 1 1 calc R U . . .
H4B_3 H 0.838366 0.641427 0.707704 0.123 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
C26 C18A 1.34(2) . ?
C26 C27 1.492(9) . ?
C26 C28 1.493(18) . ?
C26 C29 1.540(17) . ?
C26 C23 1.574(15) . ?
C26 C12A 1.67(2) . ?
C26 C17A 1.68(2) . ?
N1 C3 1.247(19) . ?
N1 C3A 1.33(3) . ?
N1 N2 1.390(5) . ?
N1 Y1 2.385(7) . ?
N2 C1 1.412(19) . ?
N2 C1A 1.49(3) . ?
N2 Y1 2.284(7) . ?
O2 C41A 1.42(3) . ?
O2 C38 1.429(14) . ?
O2 C41 1.480(15) . ?
O2 C38A 1.52(2) . ?
O2 Y1 2.397(2) . ?
Y1 N6A 2.249(15) . ?
Y1 N4 2.281(11) . ?
Y1 N5A 2.285(16) . ?
Y1 N3A 2.310(16) . ?
Y1 N5 2.340(11) . ?
Y1 N3 2.345(11) . ?
Y1 N6 2.406(10) . ?
Y1 O1A 2.419(15) . ?
Y1 O1 2.427(8) . ?
C1 C2 1.41(2) . ?
C1 C4 1.52(2) . ?
C2 C3 1.42(2) . ?
C3 C8 1.50(2) . ?
C4 C6 1.560(17) . ?
C4 C5 1.564(17) . ?
C4 C7 1.573(16) . ?
C8 C11 1.469(18) . ?
C8 C10 1.49(2) . ?
C8 C9 1.525(19) . ?
C10 C11 1.95(2) . ?
C12 N3 1.276(16) . ?
C12 C13 1.411(16) . ?
C12 C15 1.54(2) . ?
C13 C14 1.413(18) . ?
C14 N4 1.326(16) . ?
C14 C19 1.543(17) . ?
C15 C18 1.51(2) . ?
C15 C17 1.55(3) . ?
C15 C16 1.73(3) . ?
C19 C22 1.45(2) . ?
C19 C21 1.58(2) . ?
C19 C20 1.62(2) . ?
C23 N5 1.325(15) . ?
C23 C24 1.387(16) . ?
C24 C25 1.431(16) . ?
C25 N6 1.379(16) . ?
C25 C30 1.48(2) . ?
C30 C31 1.48(2) . ?
C30 C32 1.50(2) . ?
C30 C33 1.54(2) . ?
C34 O1 1.446(14) . ?
C34 C35 1.59(2) . ?
C35 C36 1.35(2) . ?
C36 C37 1.508(17) . ?
C37 O1 1.441(16) . ?
C38 C39 1.418(19) . ?
C39 C40 1.56(2) . ?
C40 C41 1.529(18) . ?
N3 N4 1.398(15) . ?
N5 N6 1.363(15) . ?
C1A C2A 1.30(3) . ?
C1A C4A 1.52(4) . ?
C2A C3A 1.37(3) . ?
C3A C8A 1.52(3) . ?
C4A C7A 1.55(2) . ?
C4A C5A 1.56(2) . ?
C4A C6A 1.60(2) . ?
C5A C6A 1.91(3) . ?
C8A C11A 1.47(3) . ?
C8A C9A 1.57(3) . ?
C8A C10A 1.68(2) . ?
C12A N3A 1.38(2) . ?
C12A C13A 1.45(3) . ?
C13A C14A 1.30(3) . ?
C14A N4A 1.29(3) . ?
C14A C19A 1.56(4) . ?
C14A C22A 2.02(4) . ?
C19A C22A 1.08(4) . ?
C19A C20A 1.57(4) . ?
C19A C21A 1.64(4) . ?
C23A C24A 1.37(2) . ?
C23A N6A 1.44(2) . ?
C23A C26A 1.53(3) . ?
C24A C25A 1.39(3) . ?
C25A N5A 1.39(2) . ?
C25A C30A 1.44(3) . ?
C26A C27A 1.54(3) . ?
C26A C29A 1.55(3) . ?
C26A C28A 1.64(3) . ?
C30A C33A 1.37(3) . ?
C30A C31A 1.47(4) . ?
C30A C32A 1.60(4) . ?
C34A O1A 1.49(3) . ?
C34A C35A 1.49(3) . ?
C35A C36A 1.81(4) . ?
C36A C37A 1.28(4) . ?
C37A O1A 1.49(2) . ?
C38A C39A 1.57(3) . ?
C39A C40A 1.10(3) . ?
C40A C41A 1.49(3) . ?
N3A N4A 1.43(2) . ?
N5A N6A 1.38(2) . ?
O1_1 C4_1 1.554(11) . ?
O1_1 C1_1 1.572(11) . ?
C1_1 C2_1 1.366(10) . ?
C2_1 C3_1 1.383(10) . ?
C3_1 C4_1 1.372(10) . ?
O1_2 C1_2 1.570(11) . ?
O1_2 C4_2 1.572(12) . ?
C1_2 C2_2 1.376(10) . ?
C2_2 C3_2 1.368(10) . ?
C3_2 C4_2 1.376(11) . ?
O1_3 C4_3 1.562(10) . ?
O1_3 C1_3 1.576(9) . ?
C1_3 C2_3 1.350(9) . ?
C2_3 C3_3 1.397(9) . ?
C3_3 C4_3 1.382(9) . ?

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
C18A C26 C27 167.2(14) . . ?
C27 C26 C28 111.6(11) . . ?
C27 C26 C29 107.5(9) . . ?
C28 C26 C29 116.5(11) . . ?
C27 C26 C23 107.2(6) . . ?
C28 C26 C23 108.9(9) . . ?
C29 C26 C23 104.6(11) . . ?
C18A C26 C12A 106.0(14) . . ?
C27 C26 C12A 80.8(9) . . ?
C18A C26 C17A 107.2(13) . . ?
C27 C26 C17A 82.3(11) . . ?
C12A C26 C17A 97.7(13) . . ?
C3 N1 N2 109.2(10) . . ?
C3A N1 N2 120.7(14) . . ?
C3 N1 Y1 177.0(9) . . ?
C3A N1 Y1 169.5(13) . . ?
N2 N1 Y1 68.7(5) . . ?
N1 N2 C1 107.0(10) . . ?
N1 N2 C1A 93.8(12) . . ?
N1 N2 Y1 76.7(5) . . ?
C1 N2 Y1 176.2(8) . . ?
C1A N2 Y1 170.5(12) . . ?
C38 O2 C41 108.7(10) . . ?
C41A O2 C38A 100.4(14) . . ?
C41A O2 Y1 128.1(11) . . ?
C38 O2 Y1 125.6(7) . . ?
C41 O2 Y1 122.8(6) . . ?
C38A O2 Y1 125.5(10) . . ?
N6A Y1 N2 125.0(6) . . ?
N4 Y1 N2 90.3(3) . . ?
N6A Y1 N5A 35.4(6) . . ?
N2 Y1 N5A 119.1(5) . . ?
N6A Y1 N3A 92.0(7) . . ?
N2 Y1 N3A 142.1(5) . . ?
N5A Y1 N3A 95.2(6) . . ?
N4 Y1 N5 96.2(4) . . ?
N2 Y1 N5 173.1(3) . . ?
N4 Y1 N3 35.1(4) . . ?
N2 Y1 N3 90.2(4) . . ?
N5 Y1 N3 93.7(4) . . ?
N6A Y1 N1 90.5(5) . . ?
N4 Y1 N1 119.1(3) . . ?
N2 Y1 N1 34.56(13) . . ?
N5A Y1 N1 90.9(5) . . ?
N3A Y1 N1 172.5(4) . . ?
N5 Y1 N1 140.8(4) . . ?
N3 Y1 N1 124.7(4) . . ?
N6A Y1 O2 88.9(5) . . ?
N4 Y1 O2 123.6(3) . . ?
N2 Y1 O2 85.4(2) . . ?
N5A Y1 O2 124.3(5) . . ?
N3A Y1 O2 87.8(4) . . ?
N5 Y1 O2 88.9(3) . . ?
N3 Y1 O2 88.5(3) . . ?
N1 Y1 O2 85.15(19) . . ?
N4 Y1 N6 128.2(4) . . ?
N2 Y1 N6 140.8(3) . . ?
N5 Y1 N6 33.3(4) . . ?
N3 Y1 N6 124.6(3) . . ?
N1 Y1 N6 107.8(3) . . ?
O2 Y1 N6 78.9(3) . . ?
N6A Y1 O1A 121.9(6) . . ?
N2 Y1 O1A 82.1(4) . . ?
N5A Y1 O1A 87.0(6) . . ?
N3A Y1 O1A 84.6(6) . . ?
N1 Y1 O1A 100.1(4) . . ?
O2 Y1 O1A 148.4(4) . . ?
N4 Y1 O1 85.0(3) . . ?
N2 Y1 O1 99.3(3) . . ?
N5 Y1 O1 83.7(3) . . ?
N3 Y1 O1 119.7(4) . . ?
N1 Y1 O1 83.2(3) . . ?
O2 Y1 O1 151.2(3) . . ?
N6 Y1 O1 79.8(3) . . ?
N2 C1 C2 107.2(15) . . ?
N2 C1 C4 123.9(13) . . ?
C2 C1 C4 128.4(16) . . ?
C1 C2 C3 103.0(16) . . ?
N1 C3 C2 113.6(15) . . ?
N1 C3 C8 120.2(14) . . ?
C2 C3 C8 126.1(15) . . ?
C1 C4 C6 110.3(14) . . ?
C1 C4 C5 101.2(14) . . ?
C6 C4 C5 108.8(15) . . ?
C1 C4 C7 104.5(15) . . ?
C6 C4 C7 115.4(16) . . ?
C5 C4 C7 115.6(14) . . ?
C11 C8 C10 82.5(11) . . ?
C11 C8 C3 108.8(13) . . ?
C10 C8 C3 124.6(15) . . ?
C11 C8 C9 104.1(13) . . ?
C10 C8 C9 113.9(13) . . ?
C3 C8 C9 115.0(13) . . ?
C8 C10 C11 48.2(8) . . ?
C8 C11 C10 49.3(9) . . ?
N3 C12 C13 109.8(12) . . ?
N3 C12 C15 126.3(13) . . ?
C13 C12 C15 123.6(13) . . ?
C12 C13 C14 102.9(12) . . ?
N4 C14 C13 110.7(10) . . ?
N4 C14 C19 119.4(12) . . ?
C13 C14 C19 129.1(12) . . ?
C18 C15 C12 108.8(15) . . ?
C18 C15 C17 112.8(16) . . ?
C12 C15 C17 106.6(14) . . ?
C18 C15 C16 116.6(16) . . ?
C12 C15 C16 114.9(15) . . ?
C17 C15 C16 96.3(14) . . ?
C22 C19 C14 111.5(14) . . ?
C22 C19 C21 108.1(13) . . ?
C14 C19 C21 108.1(11) . . ?
C22 C19 C20 110.8(13) . . ?
C14 C19 C20 109.6(12) . . ?
C21 C19 C20 108.6(12) . . ?
N5 C23 C24 108.9(11) . . ?
N5 C23 C26 118.7(10) . . ?
C24 C23 C26 132.0(10) . . ?
C23 C24 C25 105.4(10) . . ?
N6 C25 C24 107.6(10) . . ?
N6 C25 C30 120.3(12) . . ?
C24 C25 C30 132.0(12) . . ?
C31 C30 C25 110.7(13) . . ?
C31 C30 C32 108.9(14) . . ?
C25 C30 C32 109.2(13) . . ?
C31 C30 C33 107.8(13) . . ?
C25 C30 C33 110.6(13) . . ?
C32 C30 C33 109.5(14) . . ?
O1 C34 C35 101.2(11) . . ?
C36 C35 C34 106.3(14) . . ?
C35 C36 C37 107.0(13) . . ?
O1 C37 C36 106.1(10) . . ?
C39 C38 O2 110.7(13) . . ?
C38 C39 C40 106.9(11) . . ?
C41 C40 C39 102.9(11) . . ?
O2 C41 C40 104.9(10) . . ?
C12 N3 N4 110.9(11) . . ?
C12 N3 Y1 175.9(11) . . ?
N4 N3 Y1 69.9(6) . . ?
C14 N4 N3 105.4(10) . . ?
C14 N4 Y1 179.7(10) . . ?
N3 N4 Y1 74.9(6) . . ?
C23 N5 N6 111.2(10) . . ?
C23 N5 Y1 172.8(9) . . ?
N6 N5 Y1 76.0(7) . . ?
N5 N6 C25 106.7(10) . . ?
N5 N6 Y1 70.7(6) . . ?
C25 N6 Y1 176.4(9) . . ?
C37 O1 C34 109.9(9) . . ?
C37 O1 Y1 127.4(7) . . ?
C34 O1 Y1 122.7(7) . . ?
C2A C1A N2 112(2) . . ?
C2A C1A C4A 143(3) . . ?
N2 C1A C4A 104.5(17) . . ?
C1A C2A C3A 111(3) . . ?
N1 C3A C2A 101(2) . . ?
N1 C3A C8A 128(2) . . ?
C2A C3A C8A 130(3) . . ?
C1A C4A C7A 113(2) . . ?
C1A C4A C5A 126(2) . . ?
C7A C4A C5A 116(2) . . ?
C1A C4A C6A 113(2) . . ?
C7A C4A C6A 106(2) . . ?
C5A C4A C6A 74.3(17) . . ?
C4A C5A C6A 53.7(10) . . ?
C4A C6A C5A 52.0(10) . . ?
C11A C8A C3A 114(2) . . ?
C11A C8A C9A 98.8(19) . . ?
C3A C8A C9A 103(2) . . ?
C11A C8A C10A 103(2) . . ?
C3A C8A C10A 92.1(19) . . ?
C9A C8A C10A 145(2) . . ?
N3A C12A C13A 105.7(18) . . ?
N3A C12A C26 112.7(15) . . ?
C13A C12A C26 141.3(17) . . ?
C14A C13A C12A 106.1(19) . . ?
N4A C14A C13A 114(2) . . ?
N4A C14A C19A 120(2) . . ?
C13A C14A C19A 126(2) . . ?
N4A C14A C22A 151(2) . . ?
C13A C14A C22A 94.7(16) . . ?
C19A C14A C22A 31.9(15) . . ?
C22A C19A C14A 98(3) . . ?
C22A C19A C20A 127(3) . . ?
C14A C19A C20A 112(2) . . ?
C22A C19A C21A 100(3) . . ?
C14A C19A C21A 109(2) . . ?
C20A C19A C21A 109(2) . . ?
C19A C22A C14A 50(2) . . ?
C24A C23A N6A 109.7(17) . . ?
C24A C23A C26A 132.8(18) . . ?
N6A C23A C26A 116.5(17) . . ?
C23A C24A C25A 108.7(17) . . ?
N5A C25A C24A 105.9(16) . . ?
N5A C25A C30A 125(2) . . ?
C24A C25A C30A 129(2) . . ?
C23A C26A C27A 114(2) . . ?
C23A C26A C29A 112.2(19) . . ?
C27A C26A C29A 104(2) . . ?
C23A C26A C28A 100.3(18) . . ?
C27A C26A C28A 110(2) . . ?
C29A C26A C28A 116(2) . . ?
C33A C30A C25A 115(2) . . ?
C33A C30A C31A 112(2) . . ?
C25A C30A C31A 111(2) . . ?
C33A C30A C32A 99(2) . . ?
C25A C30A C32A 103(2) . . ?
C31A C30A C32A 117(2) . . ?
O1A C34A C35A 104.2(16) . . ?
C34A C35A C36A 102.5(18) . . ?
C37A C36A C35A 94.0(19) . . ?
C36A C37A O1A 117(2) . . ?
O2 C38A C39A 101.6(17) . . ?
C40A C39A C38A 109(2) . . ?
C39A C40A C41A 107(2) . . ?
O2 C41A C40A 106.4(19) . . ?
C12A N3A N4A 106.6(16) . . ?
C12A N3A Y1 175.8(14) . . ?
N4A N3A Y1 77.6(10) . . ?
N6A N5A C25A 112.4(16) . . ?
N6A N5A Y1 70.9(9) . . ?
C25A N5A Y1 175.4(14) . . ?
C14A N4A N3A 107.0(17) . . ?
C14A N4A Y1 173.6(16) . . ?
N3A N4A Y1 67.6(9) . . ?
N5A N6A C23A 103.1(15) . . ?
N5A N6A Y1 73.7(9) . . ?
C23A N6A Y1 176.7(14) . . ?
C37A O1A C34A 106.7(14) . . ?
C37A O1A Y1 129.8(12) . . ?
C34A O1A Y1 123.3(11) . . ?
C4_1 O1_1 C1_1 90.5(10) . . ?
C2_1 C1_1 O1_1 113.2(11) . . ?
C1_1 C2_1 C3_1 107.9(10) . . ?
C4_1 C3_1 C2_1 106.8(10) . . ?
C3_1 C4_1 O1_1 116.1(11) . . ?
C1_2 O1_2 C4_2 88.7(11) . . ?
C2_2 C1_2 O1_2 112.9(10) . . ?
C3_2 C2_2 C1_2 106.3(9) . . ?
C2_2 C3_2 C4_2 107.4(11) . . ?
C3_2 C4_2 O1_2 108.3(13) . . ?
C4_3 O1_3 C1_3 89.3(7) . . ?
C2_3 C1_3 O1_3 110.1(8) . . ?
C1_3 C2_3 C3_3 107.1(8) . . ?
C4_3 C3_3 C2_3 107.2(8) . . ?
C3_3 C4_3 O1_3 107.5(8) . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.073


