# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hasj210908b
_database_code_depnum_ccdc_archive 'CCDC 2182254'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H60 Al Li N2 O2'
_chemical_formula_sum            'C37 H60 Al Li N2 O2'
_chemical_formula_weight         598.79
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H60AlLiN2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.73160(10)
_cell_length_b                   17.1793(2)
_cell_length_c                   20.4541(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3770.95(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.5570
_cell_measurement_theta_min      3.3190
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0970
0 4 -13 0.0781
3 -10 1 0.0998
0 11 -2 0.0425
-5 7 -4 0.1466
-1 11 -1 0.0423
0 -10 -5 0.1054
7 -2 0 0.1292
1 -4 -12 0.0963
7 2 -3 0.1159
4 10 -1 0.0554
-1 11 1 0.0354
4 -3 10 0.1440
1 -11 -2 0.0852
-2 -1 2 0.1518
0 0 -1 0.1051
-3 10 3 0.0669

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -0.0007 0.9996 -0.0128 -0.0390 -0.0631
0.2510 3.6857 -12.5296 0.4826 0.5080 0.7135
2.6791 -10.2763 0.7643 -0.9396 0.3320 -0.0831
0.3216 11.0159 -1.9254 0.9939 0.0789 -0.0777
-4.7845 7.4147 -3.9400 0.7457 -0.4569 0.4850
-1.2322 10.9066 -1.4475 0.9915 -0.1299 0.0090
-0.2159 -10.3090 -5.0148 -0.8440 0.2027 0.4966
6.8299 -2.2208 -0.1381 -0.2530 0.8501 -0.4618
1.3388 -3.8184 -12.2101 -0.1930 0.6532 0.7322
6.7224 1.6169 -2.8961 0.1217 0.9322 -0.3409
3.5899 9.5091 -0.9507 0.8203 0.4466 -0.3573
-1.2550 10.9299 1.0464 0.9620 -0.2301 -0.1471
4.0284 -2.9642 10.2559 -0.4268 0.1032 -0.8984
0.9328 -10.9216 -1.9639 -0.9468 0.2264 0.2287
-1.9977 -1.0031 1.9964 -0.0967 -0.3197 0.0379
-0.0002 0.0007 -0.9996 0.0128 0.0390 0.0631
-2.9820 9.7403 3.0813 0.8460 -0.5175 -0.1286

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13066
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.623
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -11.00   1.00    5.00    --  -41.69 125.00-180.00   75
  2  ω    -64.00  31.00   1.00    5.00    --  -41.69  57.00  30.00   95
  3  ω     31.00 100.00   1.00   20.00    --  104.37-125.00 -60.00   69
  4  ω     22.00 105.00   1.00   20.00    --  104.37 -94.00  30.00   83
  5  ω    121.00 162.00   1.00   20.00    --  104.37  77.00  90.00   41
  6  ω    103.00 178.00   1.00   20.00    --  104.37  77.00-180.00   75
  7  ω     41.00 157.00   1.00   20.00    --  104.37 -15.00   0.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086059000
_diffrn_orient_matrix_UB_12      0.0882449000
_diffrn_orient_matrix_UB_13      -0.0127342000
_diffrn_orient_matrix_UB_21      0.1226308000
_diffrn_orient_matrix_UB_22      -0.0032377000
_diffrn_orient_matrix_UB_23      -0.0390377000
_diffrn_orient_matrix_UB_31      -0.0740658000
_diffrn_orient_matrix_UB_32      -0.0159188000
_diffrn_orient_matrix_UB_33      -0.0631083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                6400
_reflns_number_total             7208
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     674
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+0.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(6)
 0.49(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
3. Restrained distances
 C30A-C31A \\sim C31-C30 \\sim C32-C33 \\sim C33B-C32B \\sim C33A-C32A \\sim
C35-C34 \\sim C35A-C34A ~
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 O1A-C30A \\sim O1-C30 \\sim O1-C32B \\sim O1-C32 \\sim O1A-C32A \\sim O2-C34
\\sim O2A-C34A \\sim O2-C36
 \\sim O2A-C36A
 with sigma of 0.02
 C32B-C30 \\sim C30-C32
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim C30 \\sim C31 \\sim O1A \\sim C30A \\sim C31A \\sim C32A \\sim C33A
\\sim C32B \\sim C33B \\sim C32 \\sim C33: within 4A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 4A
O2 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim O2A \\sim C34A \\sim C35A
\\sim C36A \\sim C37A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
5. Others
 1*[Sof(O1)+Sof(C30)+Sof(H30a)+Sof(H30b)+Sof(C31)+Sof(H31a)+Sof(H31b)+
 Sof(H31c)+Sof(O1A)+Sof(C30A)+Sof(H30c)+Sof(H30d)+Sof(C31A)+Sof(H31d)+Sof(H31e)+
 Sof(H31f)+Sof(C32A)+Sof(H32a)+Sof(H32b)+Sof(C33A)+Sof(H33a)+Sof(H33b)+
 Sof(H33c)]+1*[Sof(C32B)+Sof(H32c)+Sof(H32d)+Sof(C33B)+Sof(H33d)+Sof(H33e)+
 Sof(H33f)]+1*[Sof(C32)+Sof(H32e)+Sof(H32f)+Sof(C33)+Sof(H33g)+Sof(H33h)+
 Sof(H33i)]=1 with esd of 0.00001
 Sof(O1)=Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-
 FVAR(1)
 Sof(O1A)=Sof(C30A)=Sof(H30c)=Sof(H30d)=Sof(C31A)=Sof(H31d)=Sof(H31e)=
 Sof(H31f)=Sof(C32A)=Sof(H32a)=Sof(H32b)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(H33c)=FVAR(1)
 Sof(O2A)=Sof(C34A)=Sof(H34c)=Sof(H34d)=Sof(C35A)=Sof(H35d)=Sof(H35e)=
 Sof(H35f)=Sof(C36A)=Sof(H36c)=Sof(H36d)=Sof(C37A)=Sof(H37d)=Sof(H37e)=
 Sof(H37f)=1-FVAR(2)
 Sof(O2)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=
 Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(2)
 Sof(C32B)=Sof(H32c)=Sof(H32d)=Sof(C33B)=Sof(H33d)=Sof(H33e)=Sof(H33f)=FVAR(3)
 Sof(C32)=Sof(H32e)=Sof(H32f)=Sof(C33)=Sof(H33g)=Sof(H33h)=Sof(H33i)=FVAR(4)
 Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=Sof(H5bd)=Sof(H5be)=1-FVAR(5)
 Sof(H1bd)=Sof(H1be)=Sof(H5aa)=Sof(H5ac)=Sof(H5ab)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C34(H34a,H34b), C36(H36a,H36b), C30A(H30c,H30d), C32A(H32a,
 H32b), C34A(H34c,H34d), C36A(H36c,H36d), C32B(H32c,H32d), C32(H32e,H32f)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
6.d X=CH2 refined with riding coordinates:
 C1(H1bd,H1be), C5(H5bd,H5be)
6.e Idealised Me refined with riding coordinates:
 C31A(H31d,H31e,H31f)
6.f Idealised Me refined as rotating group:
 C1(H1aa,H1ab,H1ac), C5(H5aa,H5ac,H5ab), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C31(H31a,H31b,H31c),
 C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C33A(H33a,H33b,H33c), C35A(H35d,H35e,
 H35f), C37A(H37d,H37e,H37f), C33B(H33d,H33e,H33f), C33(H33g,H33h,H33i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.29189(7) 0.65089(4) 0.74987(4) 0.01985(18) Uani 1 1 d . . . . .
N1 N 0.3231(2) 0.57983(15) 0.81697(12) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.3111(2) 0.58193(14) 0.68019(12) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.3574(4) 0.4509(2) 0.86542(18) 0.0362(8) Uani 1 1 d . . . . .
H1AA H 0.284645 0.455391 0.894123 0.054 Uiso 0.60(4) 1 calc R U P A 1
H1AB H 0.432273 0.467171 0.889197 0.054 Uiso 0.60(4) 1 calc R U P A 1
H1AC H 0.366778 0.396679 0.851311 0.054 Uiso 0.60(4) 1 calc R U P A 1
H1BD H 0.356649 0.472925 0.908013 0.054 Uiso 0.40(4) 1 calc R U P A 2
H1BE H 0.369291 0.396459 0.860024 0.054 Uiso 0.40(4) 1 calc R U P A 2
C2 C 0.3406(3) 0.49974(17) 0.80929(15) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.3412(2) 0.46609(15) 0.74687(17) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.352272 0.411229 0.745970 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3279(2) 0.50183(17) 0.68527(15) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.3326(3) 0.45426(19) 0.62734(17) 0.0307(7) Uani 1 1 d . . . . .
H5AA H 0.253841 0.459012 0.603419 0.046 Uiso 0.40(4) 1 calc R U P A 1
H5AC H 0.345759 0.399787 0.639770 0.046 Uiso 0.40(4) 1 calc R U P A 1
H5AB H 0.401393 0.471621 0.599404 0.046 Uiso 0.40(4) 1 calc R U P A 1
H5BD H 0.324211 0.477544 0.585439 0.046 Uiso 0.60(4) 1 calc R U P A 2
H5BE H 0.344084 0.399606 0.631023 0.046 Uiso 0.60(4) 1 calc R U P A 2
C6 C 0.3339(3) 0.61088(18) 0.88182(14) 0.0220(6) Uani 1 1 d . . . . .
C7 C 0.4514(3) 0.63588(18) 0.90452(15) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.4605(3) 0.6699(2) 0.96612(17) 0.0352(8) Uani 1 1 d . . . . .
H8 H 0.539168 0.687600 0.981398 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3565(3) 0.6780(2) 1.00520(16) 0.0350(7) Uani 1 1 d . . . . .
H9 H 0.363851 0.701224 1.047174 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2417(3) 0.6524(2) 0.98338(15) 0.0304(7) Uani 1 1 d . . . . .
H10 H 0.170699 0.658323 1.010661 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2283(3) 0.61798(18) 0.92175(15) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.5688(3) 0.6256(2) 0.86386(17) 0.0342(8) Uani 1 1 d . . . . .
H12 H 0.544883 0.597892 0.822724 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6259(4) 0.7043(2) 0.8444(2) 0.0446(9) Uani 1 1 d . . . . .
H13A H 0.653569 0.731879 0.883745 0.067 Uiso 1 1 calc R U . . .
H13B H 0.563269 0.735638 0.821560 0.067 Uiso 1 1 calc R U . . .
H13C H 0.697372 0.695545 0.815466 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6652(3) 0.5753(3) 0.8992(2) 0.0483(10) Uani 1 1 d . . . . .
H14A H 0.627077 0.525640 0.911731 0.073 Uiso 1 1 calc R U . . .
H14B H 0.694368 0.602474 0.938387 0.073 Uiso 1 1 calc R U . . .
H14C H 0.735889 0.565459 0.869973 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1011(3) 0.5905(2) 0.89918(16) 0.0300(7) Uani 1 1 d . . . . .
H15 H 0.113046 0.557576 0.859361 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0358(3) 0.5411(2) 0.95094(19) 0.0425(9) Uani 1 1 d . . . . .
H16A H 0.023885 0.572106 0.990689 0.064 Uiso 1 1 calc R U . . .
H16B H 0.086969 0.495447 0.961015 0.064 Uiso 1 1 calc R U . . .
H16C H -0.045458 0.524167 0.934327 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0200(3) 0.6602(3) 0.8802(2) 0.0477(10) Uani 1 1 d . . . . .
H17A H 0.063029 0.691143 0.846858 0.072 Uiso 1 1 calc R U . . .
H17B H 0.004719 0.692480 0.918860 0.072 Uiso 1 1 calc R U . . .
H17C H -0.059575 0.641576 0.862684 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3049(3) 0.61420(17) 0.61551(14) 0.0213(6) Uani 1 1 d . . . . .
C19 C 0.1904(3) 0.61858(19) 0.58220(15) 0.0272(6) Uani 1 1 d . . . . .
C20 C 0.1849(3) 0.6553(2) 0.52116(15) 0.0323(7) Uani 1 1 d . . . . .
H20 H 0.107341 0.659036 0.499013 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2900(3) 0.6859(2) 0.49282(15) 0.0330(7) Uani 1 1 d . . . . .
H21 H 0.284970 0.710892 0.451455 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4039(3) 0.68034(19) 0.52495(16) 0.0304(7) Uani 1 1 d . . . . .
H22 H 0.476475 0.701514 0.505130 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4134(3) 0.64398(18) 0.58602(14) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.5400(3) 0.63775(19) 0.61887(15) 0.0279(6) Uani 1 1 d . . . . .
H24 H 0.532965 0.599204 0.655326 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5799(3) 0.7157(2) 0.64814(17) 0.0369(8) Uani 1 1 d . . . . .
H25A H 0.584156 0.755028 0.613474 0.055 Uiso 1 1 calc R U . . .
H25B H 0.662112 0.710160 0.668506 0.055 Uiso 1 1 calc R U . . .
H25C H 0.519177 0.732007 0.681189 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6389(3) 0.6082(2) 0.57102(18) 0.0367(8) Uani 1 1 d . . . . .
H26A H 0.717036 0.598932 0.594554 0.055 Uiso 1 1 calc R U . . .
H26B H 0.652616 0.647285 0.536849 0.055 Uiso 1 1 calc R U . . .
H26C H 0.610391 0.559547 0.551005 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0712(3) 0.5863(2) 0.61169(18) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.094785 0.554204 0.650565 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0133(3) 0.6526(3) 0.6357(2) 0.0495(10) Uani 1 1 d . . . . .
H28A H 0.032280 0.684745 0.667255 0.074 Uiso 1 1 calc R U . . .
H28B H -0.087433 0.630632 0.656727 0.074 Uiso 1 1 calc R U . . .
H28C H -0.038662 0.684787 0.598436 0.074 Uiso 1 1 calc R U . . .
C29 C 0.0014(3) 0.5332(3) 0.5638(2) 0.0490(10) Uani 1 1 d . . . . .
H29A H 0.057921 0.492553 0.547931 0.074 Uiso 1 1 calc R U . . .
H29B H -0.028625 0.564086 0.526718 0.074 Uiso 1 1 calc R U . . .
H29C H -0.069533 0.509082 0.586103 0.074 Uiso 1 1 calc R U . . .
Li1 Li 0.2254(5) 0.8048(3) 0.7496(3) 0.0336(11) Uani 1 1 d . . . . .
O1 O 0.2946(5) 0.8738(2) 0.8123(2) 0.0394(9) Uani 0.844(4) 1 d D U P B 1
O2 O 0.100(2) 0.851(2) 0.6962(12) 0.049(3) Uani 0.54(4) 1 d D U P B 1
C30 C 0.3401(4) 0.8396(3) 0.8722(2) 0.0407(10) Uani 0.844(4) 1 d D U P B 1
H30A H 0.427791 0.855604 0.878967 0.049 Uiso 0.844(4) 1 calc R U P B 1
H30B H 0.338432 0.782182 0.868051 0.049 Uiso 0.844(4) 1 calc R U P B 1
C31 C 0.2656(5) 0.8628(4) 0.9299(3) 0.0563(14) Uani 0.844(4) 1 d D U P B 1
H31A H 0.294545 0.834068 0.968381 0.084 Uiso 0.844(4) 1 calc R U P B 1
H31B H 0.177554 0.850960 0.921985 0.084 Uiso 0.844(4) 1 calc R U P B 1
H31C H 0.275364 0.918811 0.937489 0.084 Uiso 0.844(4) 1 calc R U P B 1
C34 C -0.0223(19) 0.8765(12) 0.7176(12) 0.062(4) Uani 0.54(4) 1 d D U P B 1
H34A H -0.087069 0.852322 0.689772 0.074 Uiso 0.54(4) 1 calc R U P B 1
H34B H -0.028750 0.933729 0.712757 0.074 Uiso 0.54(4) 1 calc R U P B 1
C35 C -0.044(2) 0.8547(14) 0.7874(13) 0.067(4) Uani 0.54(4) 1 d D U P B 1
H35A H 0.032195 0.863876 0.812622 0.101 Uiso 0.54(4) 1 calc R U P B 1
H35B H -0.066505 0.799479 0.789941 0.101 Uiso 0.54(4) 1 calc R U P B 1
H35C H -0.111850 0.886328 0.805257 0.101 Uiso 0.54(4) 1 calc R U P B 1
C36 C 0.128(2) 0.8748(11) 0.6299(10) 0.056(4) Uani 0.54(4) 1 d D U P B 1
H36A H 0.123900 0.932201 0.625953 0.067 Uiso 0.54(4) 1 calc R U P B 1
H36B H 0.068197 0.851549 0.598863 0.067 Uiso 0.54(4) 1 calc R U P B 1
C37 C 0.256(2) 0.8473(11) 0.6154(7) 0.041(4) Uani 0.54(4) 1 d D U P B 1
H37A H 0.315167 0.872272 0.645349 0.061 Uiso 0.54(4) 1 calc R U P B 1
H37B H 0.277827 0.860700 0.570227 0.061 Uiso 0.54(4) 1 calc R U P B 1
H37C H 0.260088 0.790701 0.621005 0.061 Uiso 0.54(4) 1 calc R U P B 1
O1A O 0.291(4) 0.8920(17) 0.7929(13) 0.056(5) Uani 0.156(4) 1 d D U P B 2
O2A O 0.114(3) 0.849(2) 0.6842(13) 0.043(3) Uani 0.46(4) 1 d D U P B 2
C30A C 0.332(3) 0.8957(17) 0.8614(13) 0.056(5) Uani 0.156(4) 1 d D U P B 2
H30C H 0.321010 0.948902 0.879180 0.067 Uiso 0.156(4) 1 calc R U P B 2
H30D H 0.420570 0.880633 0.865548 0.067 Uiso 0.156(4) 1 calc R U P B 2
C31A C 0.250(3) 0.8394(18) 0.8960(17) 0.058(6) Uani 0.156(4) 1 d D U P B 2
H31D H 0.272656 0.786243 0.883241 0.087 Uiso 0.156(4) 1 calc R U P B 2
H31E H 0.162973 0.849341 0.884361 0.087 Uiso 0.156(4) 1 calc R U P B 2
H31F H 0.260720 0.845398 0.943356 0.087 Uiso 0.156(4) 1 calc R U P B 2
C32A C 0.317(3) 0.9682(17) 0.763(2) 0.047(5) Uani 0.156(4) 1 d D U P B 2
H32A H 0.359001 0.962279 0.719774 0.056 Uiso 0.156(4) 1 calc R U P B 2
H32B H 0.369359 1.001194 0.791426 0.056 Uiso 0.156(4) 1 calc R U P B 2
C33A C 0.189(4) 1.001(3) 0.755(3) 0.070(8) Uani 0.156(4) 1 d D U P B 2
H33A H 0.161510 0.994242 0.709925 0.106 Uiso 0.156(4) 1 calc R U P B 2
H33B H 0.190403 1.056462 0.766146 0.106 Uiso 0.156(4) 1 calc R U P B 2
H33C H 0.132174 0.973580 0.784647 0.106 Uiso 0.156(4) 1 calc R U P B 2
C34A C -0.016(2) 0.8680(16) 0.6945(13) 0.064(4) Uani 0.46(4) 1 d D U P B 2
H34C H -0.068500 0.839925 0.662501 0.077 Uiso 0.46(4) 1 calc R U P B 2
H34D H -0.029690 0.924575 0.688978 0.077 Uiso 0.46(4) 1 calc R U P B 2
C35A C -0.049(3) 0.8437(19) 0.7626(14) 0.074(6) Uani 0.46(4) 1 d D U P B 2
H35D H 0.005365 0.870759 0.793746 0.110 Uiso 0.46(4) 1 calc R U P B 2
H35E H -0.037330 0.787349 0.767063 0.110 Uiso 0.46(4) 1 calc R U P B 2
H35F H -0.135905 0.857049 0.771491 0.110 Uiso 0.46(4) 1 calc R U P B 2
C36A C 0.160(2) 0.8586(16) 0.6175(12) 0.062(4) Uani 0.46(4) 1 d D U P B 2
H36C H 0.142153 0.912271 0.602704 0.075 Uiso 0.46(4) 1 calc R U P B 2
H36D H 0.113908 0.822527 0.588573 0.075 Uiso 0.46(4) 1 calc R U P B 2
C37A C 0.294(2) 0.8438(16) 0.6100(12) 0.055(5) Uani 0.46(4) 1 d D U P B 2
H37D H 0.340359 0.873161 0.643142 0.082 Uiso 0.46(4) 1 calc R U P B 2
H37E H 0.320997 0.860305 0.566319 0.082 Uiso 0.46(4) 1 calc R U P B 2
H37F H 0.310639 0.788056 0.615408 0.082 Uiso 0.46(4) 1 calc R U P B 2
C32B C 0.3179(17) 0.9584(7) 0.8197(7) 0.042(3) Uani 0.375(4) 1 d D U P B 3
H32C H 0.404466 0.967782 0.834385 0.050 Uiso 0.375(4) 1 calc R U P B 3
H32D H 0.260061 0.981082 0.852221 0.050 Uiso 0.375(4) 1 calc R U P B 3
C33B C 0.2968(16) 0.9937(7) 0.7542(7) 0.046(3) Uani 0.375(4) 1 d D U P B 3
H33D H 0.217409 0.975132 0.736455 0.070 Uiso 0.375(4) 1 calc R U P B 3
H33E H 0.364752 0.978694 0.724777 0.070 Uiso 0.375(4) 1 calc R U P B 3
H33F H 0.294498 1.050505 0.758321 0.070 Uiso 0.375(4) 1 calc R U P B 3
C32 C 0.3337(14) 0.9508(6) 0.7964(8) 0.052(3) Uani 0.470(4) 1 d D U P B 4
H32E H 0.399782 0.947360 0.762733 0.063 Uiso 0.470(4) 1 calc R U P B 4
H32F H 0.371475 0.974356 0.835894 0.063 Uiso 0.470(4) 1 calc R U P B 4
C33 C 0.2328(11) 1.0051(8) 0.7715(6) 0.046(2) Uani 0.470(4) 1 d D U P B 4
H33G H 0.166485 1.009291 0.804273 0.069 Uiso 0.470(4) 1 calc R U P B 4
H33H H 0.198153 0.984473 0.730713 0.069 Uiso 0.470(4) 1 calc R U P B 4
H33I H 0.268528 1.056758 0.763459 0.069 Uiso 0.470(4) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.867(3) . ?
Al1 N2 1.865(3) . ?
Al1 Li1 2.739(5) . ?
N1 C2 1.398(4) . ?
N1 C6 1.434(4) . ?
N2 C4 1.392(4) . ?
N2 C18 1.436(4) . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9500 . ?
C1 H1BE 0.9500 . ?
C1 C2 1.434(4) . ?
C2 C3 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(5) . ?
C4 C5 1.440(4) . ?
C5 H5AA 0.9800 . ?
C5 H5AC 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5BD 0.9500 . ?
C5 H5BE 0.9500 . ?
C6 C7 1.410(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.392(5) . ?
C7 C12 1.521(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(4) . ?
C11 C15 1.516(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.537(5) . ?
C12 C14 1.529(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.527(5) . ?
C15 C17 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.400(5) . ?
C19 C27 1.519(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 C24 1.519(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(5) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.537(5) . ?
C27 C29 1.534(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Li1 O1 1.898(7) . ?
Li1 O2 1.91(3) . ?
Li1 O1A 1.88(3) . ?
Li1 O2A 1.95(3) . ?
O1 C30 1.445(6) . ?
O1 C32B 1.481(12) . ?
O1 C32 1.425(11) . ?
O2 C34 1.450(15) . ?
O2 C36 1.450(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.480(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.494(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.480(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1A C30A 1.469(19) . ?
O1A C32A 1.47(2) . ?
O2A C34A 1.441(16) . ?
O2A C36A 1.460(16) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.49(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.49(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.495(16) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.469(15) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.487(15) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C33 1.518(14) . ?
C33 H33G 0.9800 . ?
C33 H33H 0.9800 . ?
C33 H33I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 Li1 132.81(16) . . ?
N2 Al1 N1 97.27(10) . . ?
N2 Al1 Li1 129.83(16) . . ?
C2 N1 Al1 125.8(2) . . ?
C2 N1 C6 117.3(3) . . ?
C6 N1 Al1 116.8(2) . . ?
C4 N2 Al1 125.8(2) . . ?
C4 N2 C18 117.2(2) . . ?
C18 N2 Al1 116.99(19) . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 120.0 . . ?
C2 C1 H1AA 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
C2 C1 H1BD 120.0 . . ?
C2 C1 H1BE 120.0 . . ?
N1 C2 C1 120.2(3) . . ?
N1 C2 C3 120.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 H3 115.3 . . ?
C2 C3 C4 129.4(2) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C3 120.7(3) . . ?
N2 C4 C5 120.3(3) . . ?
C3 C4 C5 119.0(3) . . ?
C4 C5 H5AA 109.5 . . ?
C4 C5 H5AC 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C4 C5 H5BD 120.0 . . ?
C4 C5 H5BE 120.0 . . ?
H5AA C5 H5AC 109.5 . . ?
H5AA C5 H5AB 109.5 . . ?
H5AC C5 H5AB 109.5 . . ?
H5BD C5 H5BE 120.0 . . ?
C7 C6 N1 119.3(3) . . ?
C11 C6 N1 120.4(3) . . ?
C11 C6 C7 120.3(3) . . ?
C6 C7 C12 121.7(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C12 119.0(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.5(3) . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C15 119.9(3) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 111.7(3) . . ?
C7 C12 C14 111.6(3) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 112.0(3) . . ?
C11 C15 C17 110.2(3) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.5(3) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.5(3) . . ?
C19 C18 C23 119.7(3) . . ?
C23 C18 N2 119.8(3) . . ?
C18 C19 C27 121.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 C27 118.9(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C24 121.6(3) . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 C24 119.4(3) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 111.2(3) . . ?
C23 C24 C26 111.1(3) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 110.3(3) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.7 . . ?
C19 C27 C28 110.7(3) . . ?
C19 C27 C29 112.0(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 Li1 Al1 120.0(3) . . ?
O1 Li1 O2 113.8(12) . . ?
O2 Li1 Al1 125.9(12) . . ?
O1A Li1 Al1 132.1(10) . . ?
O1A Li1 O2A 104.0(15) . . ?
O2A Li1 Al1 122.7(12) . . ?
C30 O1 Li1 116.8(3) . . ?
C30 O1 C32B 104.8(6) . . ?
C32B O1 Li1 138.4(6) . . ?
C32 O1 Li1 122.8(7) . . ?
C32 O1 C30 118.1(7) . . ?
C34 O2 Li1 126.3(13) . . ?
C34 O2 C36 112.8(17) . . ?
C36 O2 Li1 120.2(14) . . ?
O1 C30 H30A 109.1 . . ?
O1 C30 H30B 109.1 . . ?
O1 C30 C31 112.6(4) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 C35 110.7(15) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
O2 C36 C37 107.0(13) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30A O1A Li1 126.6(19) . . ?
C30A O1A C32A 108(3) . . ?
C32A O1A Li1 126(2) . . ?
C34A O2A Li1 125.3(14) . . ?
C34A O2A C36A 116.3(17) . . ?
C36A O2A Li1 118.1(16) . . ?
O1A C30A H30C 110.8 . . ?
O1A C30A H30D 110.8 . . ?
O1A C30A C31A 105(2) . . ?
H30C C30A H30D 108.9 . . ?
C31A C30A H30C 110.8 . . ?
C31A C30A H30D 110.8 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O1A C32A H32A 111.4 . . ?
O1A C32A H32B 111.4 . . ?
O1A C32A C33A 102(3) . . ?
H32A C32A H32B 109.3 . . ?
C33A C32A H32A 111.4 . . ?
C33A C32A H32B 111.4 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O2A C34A H34C 110.2 . . ?
O2A C34A H34D 110.2 . . ?
O2A C34A C35A 107.6(18) . . ?
H34C C34A H34D 108.5 . . ?
C35A C34A H34C 110.2 . . ?
C35A C34A H34D 110.2 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O2A C36A H36C 108.6 . . ?
O2A C36A H36D 108.6 . . ?
O2A C36A C37A 114.5(18) . . ?
H36C C36A H36D 107.6 . . ?
C37A C36A H36C 108.6 . . ?
C37A C36A H36D 108.6 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O1 C32B H32C 110.5 . . ?
O1 C32B H32D 110.5 . . ?
O1 C32B C33B 106.4(10) . . ?
H32C C32B H32D 108.6 . . ?
C33B C32B H32C 110.5 . . ?
C33B C32B H32D 110.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O1 C32 H32E 108.3 . . ?
O1 C32 H32F 108.3 . . ?
O1 C32 C33 115.9(11) . . ?
H32E C32 H32F 107.4 . . ?
C33 C32 H32E 108.3 . . ?
C33 C32 H32F 108.3 . . ?
C32 C33 H33G 109.5 . . ?
C32 C33 H33H 109.5 . . ?
C32 C33 H33I 109.5 . . ?
H33G C33 H33H 109.5 . . ?
H33G C33 H33I 109.5 . . ?
H33H C33 H33I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 -176.7(2) . . . . ?
Al1 N1 C2 C3 2.9(4) . . . . ?
Al1 N1 C6 C7 -88.7(3) . . . . ?
Al1 N1 C6 C11 89.9(3) . . . . ?
Al1 N2 C4 C3 -4.9(4) . . . . ?
Al1 N2 C4 C5 175.5(2) . . . . ?
Al1 N2 C18 C19 -90.7(3) . . . . ?
Al1 N2 C18 C23 87.2(3) . . . . ?
Al1 Li1 O1 C30 -23.6(6) . . . . ?
Al1 Li1 O1 C32B 156.8(11) . . . . ?
Al1 Li1 O1 C32 138.9(8) . . . . ?
Al1 Li1 O1A C30A -43(4) . . . . ?
Al1 Li1 O1A C32A 134(3) . . . . ?
N1 Al1 N2 C4 6.7(2) . . . . ?
N1 Al1 N2 C18 -174.9(2) . . . . ?
N1 C2 C3 C4 1.0(4) . . . . ?
N1 C6 C7 C8 176.6(3) . . . . ?
N1 C6 C7 C12 -4.4(5) . . . . ?
N1 C6 C11 C10 -176.6(3) . . . . ?
N1 C6 C11 C15 2.4(5) . . . . ?
N2 Al1 N1 C2 -5.7(2) . . . . ?
N2 Al1 N1 C6 172.2(2) . . . . ?
N2 C18 C19 C20 175.4(3) . . . . ?
N2 C18 C19 C27 -2.9(5) . . . . ?
N2 C18 C23 C22 -175.4(3) . . . . ?
N2 C18 C23 C24 4.5(4) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C2 N1 C6 C7 89.4(3) . . . . ?
C2 N1 C6 C11 -92.1(3) . . . . ?
C2 C3 C4 N2 0.0(4) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C4 N2 C18 C19 87.8(3) . . . . ?
C4 N2 C18 C23 -94.3(3) . . . . ?
C6 N1 C2 C1 5.4(4) . . . . ?
C6 N1 C2 C3 -175.0(2) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C12 C13 115.9(3) . . . . ?
C6 C7 C12 C14 -119.9(4) . . . . ?
C6 C11 C15 C16 132.2(3) . . . . ?
C6 C11 C15 C17 -104.4(4) . . . . ?
C7 C6 C11 C10 1.9(5) . . . . ?
C7 C6 C11 C15 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C7 C12 C13 -65.1(4) . . . . ?
C8 C7 C12 C14 59.1(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C6 -1.0(5) . . . . ?
C9 C10 C11 C15 -180.0(3) . . . . ?
C10 C11 C15 C16 -48.8(4) . . . . ?
C10 C11 C15 C17 74.6(4) . . . . ?
C11 C6 C7 C8 -2.0(5) . . . . ?
C11 C6 C7 C12 177.0(3) . . . . ?
C12 C7 C8 C9 -178.0(3) . . . . ?
C18 N2 C4 C3 176.8(2) . . . . ?
C18 N2 C4 C5 -2.9(4) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C18 C19 C27 C28 105.7(4) . . . . ?
C18 C19 C27 C29 -130.0(3) . . . . ?
C18 C23 C24 C25 -104.1(3) . . . . ?
C18 C23 C24 C26 132.7(3) . . . . ?
C19 C18 C23 C22 2.6(4) . . . . ?
C19 C18 C23 C24 -177.6(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C27 C28 -72.6(4) . . . . ?
C20 C19 C27 C29 51.7(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 -1.3(5) . . . . ?
C21 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C25 75.8(4) . . . . ?
C22 C23 C24 C26 -47.5(4) . . . . ?
C23 C18 C19 C20 -2.5(5) . . . . ?
C23 C18 C19 C27 179.2(3) . . . . ?
C27 C19 C20 C21 179.4(3) . . . . ?
Li1 Al1 N1 C2 171.0(2) . . . . ?
Li1 Al1 N1 C6 -11.1(3) . . . . ?
Li1 Al1 N2 C4 -170.2(2) . . . . ?
Li1 Al1 N2 C18 8.1(3) . . . . ?
Li1 O1 C30 C31 -113.0(5) . . . . ?
Li1 O1 C32B C33B -12(2) . . . . ?
Li1 O1 C32 C33 61.7(14) . . . . ?
Li1 O2 C34 C35 -6(4) . . . . ?
Li1 O2 C36 C37 7(3) . . . . ?
Li1 O1A C30A C31A -31(4) . . . . ?
Li1 O1A C32A C33A 75(4) . . . . ?
Li1 O2A C34A C35A -2(4) . . . . ?
Li1 O2A C36A C37A -9(4) . . . . ?
O2 Li1 O1 C30 150.7(9) . . . . ?
O2 Li1 O1 C32B -29.0(15) . . . . ?
O2 Li1 O1 C32 -46.8(12) . . . . ?
C30 O1 C32B C33B 168.6(11) . . . . ?
C30 O1 C32 C33 -136.0(10) . . . . ?
C34 O2 C36 C37 178(2) . . . . ?
C36 O2 C34 C35 -177(2) . . . . ?
O2A Li1 O1A C30A 150(3) . . . . ?
O2A Li1 O1A C32A -33(4) . . . . ?
C30A O1A C32A C33A -108(4) . . . . ?
C32A O1A C30A C31A 152(3) . . . . ?
C34A O2A C36A C37A 176(3) . . . . ?
C36A O2A C34A C35A 172(3) . . . . ?
C32B O1 C30 C31 66.7(9) . . . . ?
C32 O1 C30 C31 83.6(9) . . . . ?

_olex2_date_sample_data_collection 2021-09-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.113
_oxdiff_exptl_absorpt_empirical_full_min 0.628
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(6)
2 0.49(6)

####################################################################### 
# 
# 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_hasj211026d
_database_code_depnum_ccdc_archive 'CCDC 2182256'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H80 Al2 Li2 N4'
_chemical_formula_sum            'C58 H80 Al2 Li2 N4'
_chemical_formula_weight         901.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H80Al2Li2N4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6973(3)
_cell_length_b                   17.1843(6)
_cell_length_c                   12.9109(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.304(3)
_cell_angle_gamma                90
_cell_volume                     2771.66(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.1350
_cell_measurement_theta_min      4.2930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 2 -5 0.0501
-4 8 5 0.0456
1 0 -1 0.0393
-1 0 1 0.0560
3 2 -8 0.0404
3 -3 -8 0.0365
-8 -2 0 0.0430
8 1 -1 0.0736
-7 -5 0 0.0276
2 -6 -7 0.0339
-2 -2 1 0.0352
1 -1 -1 0.0411
-5 -7 5 0.0456
7 -5 -4 0.0461
2 -1 -1 0.0489
3 -8 4 0.0908
-4 -4 7 0.0512
0 1 1 0.0469
-1 10 3 0.0465
0 2 -1 0.0563
-5 9 0 0.0536

_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.3212 2.4438 -4.6439 -0.2859 0.0999 -0.9530
-3.7317 8.2223 4.8264 -0.6792 0.2409 0.6933
1.0001 -0.0000 -0.9948 -0.0122 -0.0255 -0.1538
-1.0001 0.0000 0.9948 0.0122 0.0255 0.1538
2.5928 1.6929 -8.1939 -0.2294 -0.6513 -0.7233
2.7039 -2.9775 -7.9603 0.1891 -0.6341 -0.7497
-7.9742 -1.8097 -0.1190 0.1924 -0.6509 0.7344
8.1367 1.4445 -0.7742 -0.1679 0.5685 -0.8054
-6.9893 -5.4931 -0.2964 0.5159 -0.6043 0.6072
2.0551 -6.3035 -6.8576 0.4978 -0.5810 -0.6439
-1.9942 -2.0019 0.9915 0.1949 -0.0606 0.2347
1.0021 -1.0004 -0.9948 0.0771 -0.0288 -0.1604
-4.6708 -7.2660 5.0001 0.7088 0.1310 0.6931
6.6958 -5.1639 -4.1539 0.3999 0.0755 -0.9134
2.0004 -0.9991 -0.9915 0.0730 0.0507 -0.2545
3.1737 -8.2264 4.0163 0.7551 0.6459 -0.1126
-4.2582 -4.3043 7.0707 0.4599 0.3920 0.7968
-0.0039 1.0016 0.9980 -0.0811 0.1082 0.0664
-0.7191 10.3147 3.1978 -0.8916 0.3155 0.3249
-0.0023 1.9994 -0.9980 -0.1868 -0.0983 -0.0466
-5.0374 8.6667 -0.4098 -0.7571 -0.4124 0.5068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9860
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.265
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  39.00   1.00    6.50    --  -40.36   0.00 -60.00  106
  2  ω     33.00  79.00   1.00    6.50    --   40.36-125.00  60.00   46
  3  ω     10.00  63.00   1.00    6.50    --   40.36 -99.00-120.00   53
  4  ω     54.00 109.00   1.00   26.00    --  104.57-111.00 -30.00   55
  5  ω     65.00 108.00   1.00   26.00    --  104.57-111.00 120.00   43
  6  ω     32.00 130.00   1.00   26.00    --  104.57 -45.00 150.00   98
  7  ω    108.00 166.00   1.00   26.00    --  104.57  77.00 -60.00   58
  8  ω    104.00 161.00   1.00   26.00    --  104.57 111.00-150.00   57
  9  ω    104.00 150.00   1.00   26.00    --  104.57  77.00 -90.00   46
 10  ω     29.00 106.00   1.00   26.00    --  104.57 -94.00 150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0039933000
_diffrn_orient_matrix_UB_12      -0.0892838000
_diffrn_orient_matrix_UB_13      0.0082840000
_diffrn_orient_matrix_UB_21      0.0792660000
_diffrn_orient_matrix_UB_22      0.0034709000
_diffrn_orient_matrix_UB_23      0.1052910000
_diffrn_orient_matrix_UB_31      -0.0944388000
_diffrn_orient_matrix_UB_32      0.0064041000
_diffrn_orient_matrix_UB_33      0.0597099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4266
_reflns_number_total             5296
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.5680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5a,H5b,H5c} of C5, All C(H,H) groups
 At 1.5 times of:
  {H28d,H28e,H28f} of C28A, {H29d,H29e,H29f} of C29A, {H29a,H29b,H29c} of C29,
   {H13a,H13b,H13c} of C13, {H14a,H14b,H14c} of C14, {H16a,H16b,H16c} of C16,
  {H25a,H25b,H25c} of C25, {H26a,H26b,H26c} of C26, {H28a,H28b,H28c} of C28,
  {H17a,H17b,H17c} of C17
2. Restrained distances
 C27-C23 \\sim C27A-C23
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A \\sim C29-C27 \\sim C29A-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C27A \\sim C28A \\sim C29A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Others
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29A)=
 Sof(H29d)=Sof(H29e)=Sof(H29f)=1-FVAR(1)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=Sof(H29a)=
 Sof(H29b)=Sof(H29c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C27A(H27A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.c X=CH2 refined with riding coordinates:
 C1(H1a,H1b)
5.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,
 H28b,H28c), C29(H29a,H29b,H29c), C28A(H28d,H28e,H28f), C29A(H29d,H29e,H29f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45711(4) 0.42506(3) 0.33002(3) 0.02185(12) Uani 1 1 d . . . . .
N1 N 0.31550(10) 0.44997(8) 0.27861(10) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.47898(10) 0.36035(8) 0.22174(10) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.14565(13) 0.44505(11) 0.15656(14) 0.0321(4) Uani 1 1 d . . . . .
H1A H 0.114489 0.479953 0.199530 0.039 Uiso 1 1 calc R U . . .
H1B H 0.104177 0.425538 0.093325 0.039 Uiso 1 1 calc R U . . .
C2 C 0.25095(12) 0.42275(10) 0.18594(12) 0.0226(3) Uani 1 1 d . . . . .
C3 C 0.29896(12) 0.37037(10) 0.12050(12) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.252532 0.352385 0.059197 0.029 Uiso 1 1 calc R U . . .
C4 C 0.40217(12) 0.34262(10) 0.13386(12) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.43380(14) 0.29165(11) 0.05181(14) 0.0320(4) Uani 1 1 d . . . . .
H5A H 0.372128 0.283499 -0.004677 0.038 Uiso 1 1 calc R U . . .
H5B H 0.458380 0.241407 0.083023 0.038 Uiso 1 1 calc R U . . .
H5C H 0.491777 0.316406 0.022902 0.038 Uiso 1 1 calc R U . . .
C6 C 0.26951(11) 0.50205(9) 0.34370(11) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.28566(12) 0.58313(10) 0.33654(12) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.25564(12) 0.63214(10) 0.41335(13) 0.0259(3) Uani 1 1 d . . . . .
H8 H 0.266487 0.686673 0.409223 0.031 Uiso 1 1 calc R U . . .
C9 C 0.21050(13) 0.60232(11) 0.49499(13) 0.0275(3) Uani 1 1 d . . . . .
H9 H 0.193284 0.635918 0.547965 0.033 Uiso 1 1 calc R U . . .
C10 C 0.19059(13) 0.52315(11) 0.49897(13) 0.0267(3) Uani 1 1 d . . . . .
H10 H 0.157975 0.503302 0.554222 0.032 Uiso 1 1 calc R U . . .
C11 C 0.21730(12) 0.47172(10) 0.42371(12) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.33563(13) 0.61802(10) 0.24843(13) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.346966 0.574942 0.199528 0.031 Uiso 1 1 calc R U . . .
C13 C 0.44450(15) 0.65501(13) 0.29008(16) 0.0408(5) Uani 1 1 d . . . . .
H13A H 0.435084 0.699248 0.335456 0.061 Uiso 1 1 calc R U . . .
H13B H 0.476605 0.673099 0.230783 0.061 Uiso 1 1 calc R U . . .
H13C H 0.491592 0.616405 0.330680 0.061 Uiso 1 1 calc R U . . .
C14 C 0.26088(16) 0.67763(12) 0.18554(16) 0.0390(4) Uani 1 1 d . . . . .
H14A H 0.192475 0.652727 0.156721 0.059 Uiso 1 1 calc R U . . .
H14B H 0.293654 0.697767 0.127766 0.059 Uiso 1 1 calc R U . . .
H14C H 0.248564 0.720623 0.231796 0.059 Uiso 1 1 calc R U . . .
C15 C 0.19172(13) 0.38594(10) 0.42914(13) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.214273 0.359826 0.367415 0.032 Uiso 1 1 calc R U . . .
C16 C 0.25350(17) 0.34822(12) 0.52917(15) 0.0394(4) Uani 1 1 d . . . . .
H16A H 0.330553 0.353625 0.530431 0.059 Uiso 1 1 calc R U . . .
H16B H 0.234944 0.292895 0.530107 0.059 Uiso 1 1 calc R U . . .
H16C H 0.234571 0.373962 0.591048 0.059 Uiso 1 1 calc R U . . .
C17 C 0.07113(15) 0.37318(13) 0.42093(18) 0.0424(5) Uani 1 1 d . . . . .
H17A H 0.047531 0.396071 0.482449 0.064 Uiso 1 1 calc R U . . .
H17B H 0.055752 0.317263 0.418334 0.064 Uiso 1 1 calc R U . . .
H17C H 0.032946 0.398058 0.356766 0.064 Uiso 1 1 calc R U . . .
C18 C 0.58585(12) 0.33087(10) 0.22768(12) 0.0233(3) Uani 1 1 d . . . . .
C19 C 0.66237(13) 0.37606(10) 0.18914(12) 0.0265(3) Uani 1 1 d . . . . .
C20 C 0.76869(14) 0.34980(11) 0.20572(14) 0.0318(4) Uani 1 1 d . . . . .
H20 H 0.821770 0.380140 0.181226 0.038 Uiso 1 1 calc R U . . .
C21 C 0.79720(14) 0.28047(12) 0.25714(15) 0.0341(4) Uani 1 1 d . . . . .
H21 H 0.869714 0.263843 0.268782 0.041 Uiso 1 1 calc R U . . .
C22 C 0.72041(13) 0.23519(11) 0.29172(15) 0.0322(4) Uani 1 1 d . . . . .
H22 H 0.740606 0.187116 0.325901 0.039 Uiso 1 1 calc R U . . .
C23 C 0.61353(13) 0.25904(10) 0.27719(13) 0.0268(3) Uani 1 1 d D . . . .
C24 C 0.63145(15) 0.45097(11) 0.12942(14) 0.0334(4) Uani 1 1 d . . . . .
H24 H 0.551610 0.454776 0.117835 0.040 Uiso 1 1 calc R U . . .
C25 C 0.67569(19) 0.52198(13) 0.1928(2) 0.0497(5) Uani 1 1 d . . . . .
H25A H 0.648622 0.523082 0.259274 0.074 Uiso 1 1 calc R U . . .
H25B H 0.652926 0.569221 0.152441 0.074 Uiso 1 1 calc R U . . .
H25C H 0.754051 0.519413 0.207579 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6638(3) 0.45031(17) 0.02117(19) 0.0649(7) Uani 1 1 d . . . . .
H26A H 0.741961 0.448157 0.029478 0.097 Uiso 1 1 calc R U . . .
H26B H 0.637499 0.497705 -0.017151 0.097 Uiso 1 1 calc R U . . .
H26C H 0.632624 0.404646 -0.018355 0.097 Uiso 1 1 calc R U . . .
Li1 Li 0.3862(2) 0.53877(19) 0.5046(2) 0.0319(6) Uani 1 1 d . . . . .
C27 C 0.5304(4) 0.2096(2) 0.3182(4) 0.0293(8) Uani 0.843(10) 1 d D U P A 1
H27 H 0.458687 0.225539 0.278467 0.035 Uiso 0.843(10) 1 calc R U P A 1
C28 C 0.5293(2) 0.2239(2) 0.4350(2) 0.0343(7) Uani 0.843(10) 1 d D U P A 1
H28A H 0.599082 0.210097 0.476548 0.051 Uiso 0.843(10) 1 calc R U P A 1
H28B H 0.473482 0.191900 0.457273 0.051 Uiso 0.843(10) 1 calc R U P A 1
H28C H 0.514482 0.279019 0.445920 0.051 Uiso 0.843(10) 1 calc R U P A 1
C29 C 0.5427(3) 0.12299(16) 0.2983(4) 0.0542(11) Uani 0.843(10) 1 d D U P A 1
H29A H 0.544563 0.114457 0.223610 0.081 Uiso 0.843(10) 1 calc R U P A 1
H29B H 0.482035 0.094674 0.317541 0.081 Uiso 0.843(10) 1 calc R U P A 1
H29C H 0.609474 0.104112 0.340998 0.081 Uiso 0.843(10) 1 calc R U P A 1
C27A C 0.526(2) 0.2015(13) 0.2930(17) 0.032(5) Uani 0.157(10) 1 d D U P A 2
H27A H 0.454351 0.227626 0.273216 0.038 Uiso 0.157(10) 1 calc R U P A 2
C28A C 0.5476(17) 0.1877(17) 0.4101(17) 0.056(5) Uani 0.157(10) 1 d D U P A 2
H28D H 0.617040 0.161834 0.430132 0.084 Uiso 0.157(10) 1 calc R U P A 2
H28E H 0.491252 0.154656 0.429427 0.084 Uiso 0.157(10) 1 calc R U P A 2
H28F H 0.548868 0.237646 0.446970 0.084 Uiso 0.157(10) 1 calc R U P A 2
C29A C 0.5248(12) 0.1267(8) 0.2299(19) 0.042(4) Uani 0.157(10) 1 d D U P A 2
H29D H 0.515798 0.139259 0.154735 0.063 Uiso 0.157(10) 1 calc R U P A 2
H29E H 0.465422 0.093667 0.242340 0.063 Uiso 0.157(10) 1 calc R U P A 2
H29F H 0.592610 0.099128 0.251836 0.063 Uiso 0.157(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8520(13) . ?
Al1 N2 1.8458(13) . ?
Al1 Li1 3.231(3) . ?
Al1 Li1 2.717(3) 3_666 ?
N1 C2 1.404(2) . ?
N1 C6 1.423(2) . ?
N2 C4 1.391(2) . ?
N2 C18 1.438(2) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.377(2) . ?
C2 C3 1.442(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(2) . ?
C4 C5 1.484(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.414(2) . ?
C6 C11 1.422(2) . ?
C6 Li1 2.410(3) . ?
C7 C8 1.405(2) . ?
C7 C12 1.521(2) . ?
C7 Li1 2.435(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(2) . ?
C8 Li1 2.452(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C9 Li1 2.467(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(2) . ?
C10 Li1 2.486(3) . ?
C11 C15 1.514(2) . ?
C11 Li1 2.493(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(2) . ?
C12 C14 1.528(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.530(2) . ?
C15 C17 1.532(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 C19 1.403(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.403(2) . ?
C19 C24 1.516(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(4) . ?
C23 C27A 1.533(17) . ?
C24 H24 1.0000 . ?
C24 C25 1.520(3) . ?
C24 C26 1.525(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.531(5) . ?
C27 C29 1.523(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.507(15) . ?
C27A C29A 1.521(15) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 Li1 139.14(8) . 3_666 ?
N1 Al1 Li1 74.72(7) . . ?
N2 Al1 N1 97.80(6) . . ?
N2 Al1 Li1 123.00(8) . 3_666 ?
N2 Al1 Li1 172.46(7) . . ?
Li1 Al1 Li1 64.52(10) 3_666 . ?
C2 N1 Al1 127.58(11) . . ?
C2 N1 C6 118.31(12) . . ?
C6 N1 Al1 114.11(10) . . ?
C4 N2 Al1 124.83(11) . . ?
C4 N2 C18 118.92(13) . . ?
C18 N2 Al1 116.12(10) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
N1 C2 C3 117.62(13) . . ?
C1 C2 N1 122.14(15) . . ?
C1 C2 C3 120.24(15) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 C2 129.47(14) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C5 118.14(14) . . ?
C3 C4 N2 122.63(14) . . ?
C3 C4 C5 119.23(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 Li1 114.83(12) . . ?
C7 C6 N1 120.11(13) . . ?
C7 C6 C11 120.04(14) . . ?
C7 C6 Li1 74.01(12) . . ?
C11 C6 N1 119.50(14) . . ?
C11 C6 Li1 76.37(11) . . ?
C6 C7 C12 121.48(14) . . ?
C6 C7 Li1 72.07(11) . . ?
C8 C7 C6 118.94(14) . . ?
C8 C7 C12 119.58(15) . . ?
C8 C7 Li1 73.96(12) . . ?
C12 C7 Li1 124.58(12) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 Li1 72.64(11) . . ?
C9 C8 C7 121.12(16) . . ?
C9 C8 H8 119.4 . . ?
C9 C8 Li1 74.23(12) . . ?
Li1 C8 H8 125.5 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.63(15) . . ?
C8 C9 Li1 73.06(12) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 Li1 74.51(12) . . ?
Li1 C9 H9 123.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.71(15) . . ?
C9 C10 Li1 72.98(12) . . ?
C11 C10 H10 119.1 . . ?
C11 C10 Li1 73.97(11) . . ?
Li1 C10 H10 125.7 . . ?
C6 C11 C15 121.47(14) . . ?
C6 C11 Li1 69.96(11) . . ?
C10 C11 C6 118.37(15) . . ?
C10 C11 C15 120.16(14) . . ?
C10 C11 Li1 73.39(12) . . ?
C15 C11 Li1 127.31(13) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 111.88(14) . . ?
C7 C12 C14 111.04(13) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.17(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 111.70(14) . . ?
C11 C15 C17 110.87(15) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.67(15) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.55(15) . . ?
C19 C18 C23 120.99(15) . . ?
C23 C18 N2 119.38(14) . . ?
C18 C19 C20 118.45(17) . . ?
C18 C19 C24 121.18(15) . . ?
C20 C19 C24 120.36(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.90(16) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.11(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.03(18) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 121.1(2) . . ?
C18 C23 C27A 119.9(12) . . ?
C22 C23 C18 118.44(16) . . ?
C22 C23 C27 120.4(2) . . ?
C22 C23 C27A 120.4(12) . . ?
C19 C24 H24 107.2 . . ?
C19 C24 C25 111.76(16) . . ?
C19 C24 C26 111.85(17) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C26 111.42(19) . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 Li1 Al1 115.48(10) 3_666 . ?
C6 Li1 Al1 171.12(14) . 3_666 ?
C6 Li1 Al1 56.30(7) . . ?
C6 Li1 C7 33.92(7) . . ?
C6 Li1 C8 59.90(9) . . ?
C6 Li1 C9 70.21(9) . . ?
C6 Li1 C10 59.31(8) . . ?
C6 Li1 C11 33.67(7) . . ?
C7 Li1 Al1 74.60(8) . . ?
C7 Li1 Al1 145.29(14) . 3_666 ?
C7 Li1 C8 33.41(7) . . ?
C7 Li1 C9 59.42(8) . . ?
C7 Li1 C10 69.26(9) . . ?
C7 Li1 C11 59.78(8) . . ?
C8 Li1 Al1 108.01(10) . . ?
C8 Li1 Al1 124.40(13) . 3_666 ?
C8 Li1 C9 32.71(7) . . ?
C8 Li1 C10 58.04(9) . . ?
C8 Li1 C11 69.15(9) . . ?
C9 Li1 Al1 117.84(12) . 3_666 ?
C9 Li1 Al1 126.51(11) . . ?
C9 Li1 C10 32.51(7) . . ?
C9 Li1 C11 58.74(9) . . ?
C10 Li1 Al1 108.41(11) . . ?
C10 Li1 Al1 129.43(13) . 3_666 ?
C10 Li1 C11 32.64(7) . . ?
C11 Li1 Al1 152.75(14) . 3_666 ?
C11 Li1 Al1 75.78(9) . . ?
C23 C27 H27 107.0 . . ?
C23 C27 C28 112.5(3) . . ?
C23 C27 C29 112.9(3) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C27A H27A 108.9 . . ?
C28A C27A C23 103.0(14) . . ?
C28A C27A H27A 108.9 . . ?
C28A C27A C29A 113(2) . . ?
C29A C27A C23 114.1(15) . . ?
C29A C27A H27A 108.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 179.25(13) . . . . ?
Al1 N1 C2 C3 -1.3(2) . . . . ?
Al1 N1 C6 C7 82.98(15) . . . . ?
Al1 N1 C6 C11 -90.19(15) . . . . ?
Al1 N1 C6 Li1 -2.28(16) . . . . ?
Al1 N2 C4 C3 -2.1(2) . . . . ?
Al1 N2 C4 C5 177.87(12) . . . . ?
Al1 N2 C18 C19 -84.54(16) . . . . ?
Al1 N2 C18 C23 92.04(16) . . . . ?
N1 Al1 N2 C4 0.11(14) . . . . ?
N1 Al1 N2 C18 176.09(12) . . . . ?
N1 C2 C3 C4 -1.2(3) . . . . ?
N1 C6 C7 C8 -169.09(14) . . . . ?
N1 C6 C7 C12 10.3(2) . . . . ?
N1 C6 C7 Li1 -109.80(15) . . . . ?
N1 C6 C11 C10 168.19(14) . . . . ?
N1 C6 C11 C15 -11.2(2) . . . . ?
N1 C6 C11 Li1 111.06(15) . . . . ?
N2 Al1 N1 C2 1.61(14) . . . . ?
N2 Al1 N1 C6 -179.31(11) . . . . ?
N2 C18 C19 C20 173.41(14) . . . . ?
N2 C18 C19 C24 -7.5(2) . . . . ?
N2 C18 C23 C22 -173.54(15) . . . . ?
N2 C18 C23 C27 4.0(3) . . . . ?
N2 C18 C23 C27A 19.2(9) . . . . ?
C1 C2 C3 C4 178.28(18) . . . . ?
C2 N1 C6 C7 -97.85(17) . . . . ?
C2 N1 C6 C11 88.98(17) . . . . ?
C2 N1 C6 Li1 176.89(13) . . . . ?
C2 C3 C4 N2 3.0(3) . . . . ?
C2 C3 C4 C5 -177.04(17) . . . . ?
C4 N2 C18 C19 91.69(18) . . . . ?
C4 N2 C18 C23 -91.73(18) . . . . ?
C6 N1 C2 C1 0.2(2) . . . . ?
C6 N1 C2 C3 179.63(14) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C8 Li1 58.33(14) . . . . ?
C6 C7 C12 C13 -114.22(18) . . . . ?
C6 C7 C12 C14 122.23(17) . . . . ?
C6 C11 C15 C16 115.41(17) . . . . ?
C6 C11 C15 C17 -120.65(17) . . . . ?
C7 C6 C11 C10 -5.0(2) . . . . ?
C7 C6 C11 C15 175.66(14) . . . . ?
C7 C6 C11 Li1 -62.11(15) . . . . ?
C7 C8 C9 C10 -2.6(2) . . . . ?
C7 C8 C9 Li1 57.81(16) . . . . ?
C8 C7 C12 C13 65.2(2) . . . . ?
C8 C7 C12 C14 -58.4(2) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C8 C9 C10 Li1 59.65(16) . . . . ?
C9 C10 C11 C6 2.2(2) . . . . ?
C9 C10 C11 C15 -178.44(15) . . . . ?
C9 C10 C11 Li1 57.62(16) . . . . ?
C10 C11 C15 C16 -63.9(2) . . . . ?
C10 C11 C15 C17 60.0(2) . . . . ?
C11 C6 C7 C8 4.0(2) . . . . ?
C11 C6 C7 C12 -176.59(14) . . . . ?
C11 C6 C7 Li1 63.32(15) . . . . ?
C12 C7 C8 C9 -179.62(14) . . . . ?
C12 C7 C8 Li1 -121.05(15) . . . . ?
C18 N2 C4 C3 -178.02(15) . . . . ?
C18 N2 C4 C5 2.0(2) . . . . ?
C18 C19 C20 C21 1.1(2) . . . . ?
C18 C19 C24 C25 110.19(19) . . . . ?
C18 C19 C24 C26 -124.1(2) . . . . ?
C18 C23 C27 C28 -94.6(4) . . . . ?
C18 C23 C27 C29 140.2(3) . . . . ?
C18 C23 C27A C28A -123.7(18) . . . . ?
C18 C23 C27A C29A 114(2) . . . . ?
C19 C18 C23 C22 3.0(2) . . . . ?
C19 C18 C23 C27 -179.5(2) . . . . ?
C19 C18 C23 C27A -164.3(9) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C24 C25 -70.8(2) . . . . ?
C20 C19 C24 C26 55.0(2) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C21 C22 C23 C27 -178.4(3) . . . . ?
C21 C22 C23 C27A 166.3(9) . . . . ?
C22 C23 C27 C28 82.9(4) . . . . ?
C22 C23 C27 C29 -42.3(4) . . . . ?
C22 C23 C27A C28A 69.3(18) . . . . ?
C22 C23 C27A C29A -53(2) . . . . ?
C23 C18 C19 C20 -3.1(2) . . . . ?
C23 C18 C19 C24 175.96(15) . . . . ?
C24 C19 C20 C21 -177.98(16) . . . . ?
Li1 Al1 N1 C2 -177.47(15) . . . . ?
Li1 Al1 N1 C2 178.60(14) 3_666 . . . ?
Li1 Al1 N1 C6 -2.33(18) 3_666 . . . ?
Li1 Al1 N1 C6 1.60(11) . . . . ?
Li1 Al1 N2 C4 -177.53(14) 3_666 . . . ?
Li1 Al1 N2 C18 -1.56(16) 3_666 . . . ?
Li1 C6 C7 C8 -59.29(15) . . . . ?
Li1 C6 C7 C12 120.09(15) . . . . ?
Li1 C6 C11 C10 57.13(15) . . . . ?
Li1 C6 C11 C15 -122.22(16) . . . . ?
Li1 C7 C8 C9 -58.57(16) . . . . ?
Li1 C7 C12 C13 -25.2(2) . . . . ?
Li1 C7 C12 C14 -148.71(16) . . . . ?
Li1 C8 C9 C10 -60.38(16) . . . . ?
Li1 C9 C10 C11 -58.08(16) . . . . ?
Li1 C10 C11 C6 -55.43(15) . . . . ?
Li1 C10 C11 C15 123.94(16) . . . . ?
Li1 C11 C15 C16 27.6(2) . . . . ?
Li1 C11 C15 C17 151.56(15) . . . . ?

_olex2_date_sample_data_collection 2021-10-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.979
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_hasj210324a
_database_code_depnum_ccdc_archive 'CCDC 2182258'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H80 Al2 N4 Rb2, 4(C7 H8)'
_chemical_formula_sum            'C86 H112 Al2 N4 Rb2'
_chemical_formula_weight         1426.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C86H112Al2N4Rb2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6926(4)
_cell_length_b                   12.8395(4)
_cell_length_c                   14.2842(5)
_cell_angle_alpha                71.822(3)
_cell_angle_beta                 72.863(3)
_cell_angle_gamma                69.306(3)
_cell_volume                     2023.95(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12756
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      71.1360
_cell_measurement_theta_min      3.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 0 0.0612
0 -2 0 0.0572
-2 0 -1 0.0536
2 0 1 0.0511
0 0 -1 0.0388
0 0 1 0.0630
-1 1 1 0.0563
1 -1 -1 0.0497
3 -1 8 0.0628
1 4 -6 0.0472
-1 1 0 0.0491
-1 1 -1 0.0535
5 2 -5 0.0454
-1 0 0 0.0572
0 3 9 0.0776
-3 -3 6 0.0478
0 0 -1 0.0409

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4990 1.5004 0.0019 0.0528 0.1131 -0.1883
0.4990 -1.5004 -0.0019 -0.0528 -0.1131 0.1883
-2.4980 -0.4985 -0.9953 -0.0526 -0.1495 -0.2652
2.4980 0.4985 0.9953 0.0526 0.1495 0.2652
-0.0015 0.0004 -1.0004 0.1083 -0.0395 -0.0132
0.0015 -0.0004 1.0004 -0.1083 0.0395 0.0132
-1.4963 0.5004 1.0040 -0.1624 0.0410 -0.2069
1.4963 -0.5004 -1.0040 0.1624 -0.0410 0.2069
2.6986 -1.2918 8.0500 -0.7963 0.2821 0.5351
0.8616 4.4694 -5.8461 0.9174 0.1702 -0.3597
-1.4978 0.5007 0.0036 -0.0541 0.0016 -0.2202
-0.9999 1.0009 -0.9977 0.1077 0.0179 -0.2175
5.3238 2.4712 -4.6306 0.9187 0.1712 0.3559
-1.4979 -0.4994 0.0030 -0.1072 -0.0829 -0.1339
0.2860 2.9333 8.8659 -0.7894 0.6051 -0.1038
-2.9176 -2.9420 6.3111 -0.9968 -0.0790 -0.0090
0.4977 -0.4999 -1.0018 0.1087 -0.0681 0.0889

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.366
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -2.00   1.00    1.35    --  -40.36 120.00  21.00   82
  2  ω    -59.00  34.00   1.00    1.35    --  -40.36  38.00 -60.00   93
  3  ω    -84.00  -6.00   1.00    1.35    --  -40.36 125.00 -60.00   78
  4  ω   -113.00 -16.00   1.00    1.35    --  -40.36 -57.00 150.00   97
  5  ω     47.00 128.00   1.00    5.41    --  104.57 -77.00 150.00   81
  6  ω     70.00 142.00   1.00    5.41    --  104.57 178.00 120.00   72
  7  ω    131.00 177.00   1.00    5.41    --  104.57  77.00 120.00   46
  8  ω     27.00 152.00   1.00    5.41    --  104.57 -15.00  30.00  125
  9  ω     41.00 109.00   1.00    5.41    --  104.57-111.00  90.00   68
 10  ω     47.00 109.00   1.00    5.41    --  104.57-111.00 -30.00   62
 11  ω     84.00 172.00   1.00    5.41    --  104.57  45.00-150.00   88
 12  ω     38.00 112.00   1.00    5.41    --  104.57 -61.00  60.00   74
 13  ω     32.00 131.00   1.00    5.41    --  104.57 -30.00-180.00   99
 14  ω     83.00 109.00   1.00    5.41    --  104.57-111.00 150.00   26
 15  ω   -113.00 -13.00   1.00    1.35    --  -40.86 -57.00-150.00  100
 16  ω   -113.00 -13.00   1.00    1.35    --  -40.86 -57.00 -60.00  100
 17  ω   -113.00 -13.00   1.00    1.35    --  -40.86 -57.00  30.00  100
 18  ω      6.00  82.00   1.00    1.35    --   40.86 -99.00 150.00   76
 19  ω     75.00 177.00   1.00    5.41    --  104.57  61.00 -60.00  102
 20  ω     75.00 177.00   1.00    5.41    --  104.57  61.00 -90.00  102
 21  ω     75.00 177.00   1.00    5.41    --  104.57  61.00   0.00  102
 22  ω     75.00 177.00   1.00    5.41    --  104.57  61.00-120.00  102
 23  ω     52.00 178.00   1.00    5.41    --  104.57  15.00 120.00  126
 24  ω     75.00 177.00   1.00    5.41    --  104.57  61.00  90.00  102
 25  ω     75.00 177.00   1.00    5.41    --  104.57  61.00 -30.00  102
 26  ω     75.00 177.00   1.00    5.41    --  104.57  61.00 150.00  102
 27  ω   -113.00 -13.00   1.00    1.35    --  -40.86 -57.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0536281000
_diffrn_orient_matrix_UB_12      0.0531895000
_diffrn_orient_matrix_UB_13      -0.1083615000
_diffrn_orient_matrix_UB_21      0.0272808000
_diffrn_orient_matrix_UB_22      0.0844156000
_diffrn_orient_matrix_UB_23      0.0394399000
_diffrn_orient_matrix_UB_31      0.1181929000
_diffrn_orient_matrix_UB_32      -0.0862375000
_diffrn_orient_matrix_UB_33      0.0130146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7001
_reflns_number_total             7859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     1835
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+3.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C51 \\sim C51A-C57A \\sim C30-C36 \\sim C36A-C30A \\sim C44-C50 \\sim
C44A-C50A \\sim C37-C43 ~
 C37A-C43A
 with sigma of 0.02
 Al1-N2 \\sim Al1A-N2 \\sim Al1-N1 \\sim Al1A-N1
 with sigma of 0.02
 C42-C43 \\sim C43-C38
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
Al1 \\sim Al1A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Rb1A)=Sof(Al1A)=1-FVAR(1)
 Sof(Rb1)=Sof(Al1)=FVAR(1)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57a)=Sof(H57b)=
 Sof(H57c)=0.5*(1-FVAR(3))
 Sof(C51)=Sof(C56)=Sof(H56)=Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=Sof(C53)=
 Sof(H53)=Sof(C52)=Sof(H52)=Sof(C57)=Sof(H57d)=Sof(H57e)=Sof(H57f)=0.5*FVAR(3)
 Sof(C44)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=Sof(C46)=
 Sof(H46)=Sof(C45)=Sof(H45)=Sof(C50)=Sof(H50d)=Sof(H50e)=Sof(H50f)=0.5*(1-
 FVAR(4))
 Sof(C44A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=
 Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C50A)=Sof(H50a)=Sof(H50b)=
 Sof(H50c)=0.5*FVAR(4)
 Sof(C30A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=
 Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C36A)=Sof(H36a)=Sof(H36b)=
 Sof(H36c)=0.5*(1-FVAR(5))
 Sof(C30)=Sof(C35)=Sof(H35)=Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=
 Sof(H32)=Sof(C31)=Sof(H31)=Sof(C36)=Sof(H36d)=Sof(H36e)=Sof(H36f)=0.5*FVAR(5)
 Sof(C37A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C43A)=Sof(H43a)=Sof(H43b)=
 Sof(H43c)=0.5*(1-FVAR(6))
 Sof(C37)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=
 Sof(H39)=Sof(C38)=Sof(H38)=Sof(C43)=Sof(H43d)=Sof(H43e)=Sof(H43f)=0.5*FVAR(6)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C35A(H35A),
 C34A(H34A), C33A(H33A), C32A(H32A), C31A(H31A), C42A(H42A), C41A(H41A),
 C40A(H40A), C39A(H39A), C38A(H38A), C49A(H49A), C48A(H48A), C47A(H47A),
 C46A(H46A), C45A(H45A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A),
 C56A(H56A), C35(H35), C34(H34), C33(H33), C32(H32), C31(H31), C42(H42),
 C41(H41), C40(H40), C39(H39), C38(H38), C49(H49), C48(H48), C47(H47), C46(H46),
  C45(H45), C56(H56), C55(H55), C54(H54), C53(H53), C52(H52)
5.c Fitted hexagon refined as free rotating group:
 C30A(C35A,C34A,C33A,C32A,C31A), C37A(C42A,C41A,C40A,C39A,C38A), C44A(C49A,
 C48A,C47A,C46A,C45A), C51A(C52A,C53A,C54A,C55A,C56A), C30(C35,C34,C33,C32,C31),
  C37(C42,C41,C40,C39,C38), C44(C49,C48,C47,C46,C45), C51(C56,C55,C54,C53,C52)
5.d X=CH2 refined with riding coordinates:
 C1(H1a,H1b)
5.e Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,
 H28b,H28c), C29(H29a,H29b,H29c), C36A(H36a,H36b,H36c), C43A(H43a,H43b,H43c),
 C50A(H50a,H50b,H50c), C57A(H57a,H57b,H57c), C36(H36d,H36e,H36f), C43(H43d,H43e,
 H43f), C50(H50d,H50e,H50f), C57(H57d,H57e,H57f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6090(3) 0.6090(2) 0.69395(19) 0.0397(6) Uani 1 1 d D . . . .
N2 N 0.7062(3) 0.6958(3) 0.4952(2) 0.0415(6) Uani 1 1 d D . . . .
C1 C 0.6622(6) 0.6624(6) 0.8192(4) 0.105(2) Uani 1 1 d . . . . .
H1A H 0.621103 0.616055 0.871938 0.126 Uiso 1 1 calc R U . . .
H1B H 0.701087 0.704053 0.834672 0.126 Uiso 1 1 calc R U . . .
C2 C 0.6655(4) 0.6693(4) 0.7204(3) 0.0531(10) Uani 1 1 d . . . . .
C3 C 0.7312(4) 0.7351(4) 0.6415(3) 0.0562(10) Uani 1 1 d . . . . .
H3 H 0.767132 0.774198 0.663382 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7513(4) 0.7512(4) 0.5379(3) 0.0558(10) Uani 1 1 d . . . . .
C5 C 0.8201(5) 0.8261(5) 0.4720(4) 0.0736(14) Uani 1 1 d . . . . .
H5A H 0.888778 0.781791 0.432647 0.110 Uiso 1 1 calc R U . . .
H5B H 0.843406 0.859655 0.512810 0.110 Uiso 1 1 calc R U . . .
H5C H 0.774451 0.887325 0.426348 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5361(3) 0.5499(3) 0.7725(2) 0.0429(8) Uani 1 1 d . . . . .
C7 C 0.5783(4) 0.4338(4) 0.8158(3) 0.0520(9) Uani 1 1 d . . . . .
C8 C 0.4996(5) 0.3754(4) 0.8853(3) 0.0644(12) Uani 1 1 d . . . . .
H8 H 0.526933 0.296215 0.915171 0.077 Uiso 1 1 calc R U . A 1
C9 C 0.3851(5) 0.4315(5) 0.9097(3) 0.0673(13) Uani 1 1 d . . . . .
H9 H 0.333672 0.390919 0.955500 0.081 Uiso 1 1 calc R U . B 1
C10 C 0.3447(4) 0.5446(5) 0.8690(3) 0.0668(13) Uani 1 1 d . . . . .
H10 H 0.264986 0.582394 0.886997 0.080 Uiso 1 1 calc R U . C 1
C11 C 0.4182(4) 0.6073(4) 0.8007(3) 0.0536(10) Uani 1 1 d . . . . .
C12 C 0.7028(4) 0.3699(4) 0.7912(4) 0.0654(12) Uani 1 1 d . . . . .
H12 H 0.744589 0.426345 0.746189 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7245(5) 0.2784(5) 0.7347(5) 0.0841(16) Uani 1 1 d . . . . .
H13A H 0.679617 0.225059 0.774809 0.126 Uiso 1 1 calc R U . . .
H13B H 0.806598 0.236467 0.723325 0.126 Uiso 1 1 calc R U . . .
H13C H 0.701182 0.315046 0.669764 0.126 Uiso 1 1 calc R U . . .
C14 C 0.7556(6) 0.3137(5) 0.8868(5) 0.0924(18) Uani 1 1 d . . . . .
H14A H 0.738691 0.371385 0.924806 0.139 Uiso 1 1 calc R U . . .
H14B H 0.839167 0.282284 0.866722 0.139 Uiso 1 1 calc R U . . .
H14C H 0.722218 0.251937 0.929017 0.139 Uiso 1 1 calc R U . . .
C15 C 0.3693(4) 0.7334(4) 0.7562(4) 0.0721(13) Uani 1 1 d . . . . .
H15 H 0.434801 0.764108 0.713620 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2860(5) 0.7535(6) 0.6888(5) 0.0960(18) Uani 1 1 d . . . . .
H16A H 0.221972 0.722303 0.728718 0.144 Uiso 1 1 calc R U . . .
H16B H 0.326911 0.715114 0.633335 0.144 Uiso 1 1 calc R U . . .
H16C H 0.256063 0.835794 0.661427 0.144 Uiso 1 1 calc R U . . .
C17 C 0.3079(6) 0.8000(6) 0.8394(6) 0.108(2) Uani 1 1 d . . . . .
H17A H 0.300408 0.881617 0.810524 0.161 Uiso 1 1 calc R U . . .
H17B H 0.352819 0.771601 0.892090 0.161 Uiso 1 1 calc R U . . .
H17C H 0.231166 0.789206 0.868511 0.161 Uiso 1 1 calc R U . . .
C18 C 0.7218(3) 0.7181(3) 0.3887(2) 0.0410(8) Uani 1 1 d . . . . .
C19 C 0.6394(4) 0.8054(3) 0.3384(3) 0.0496(9) Uani 1 1 d . . . . .
C20 C 0.6512(4) 0.8181(4) 0.2351(3) 0.0576(10) Uani 1 1 d . . . . .
H20 H 0.596143 0.877204 0.200636 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7402(4) 0.7473(4) 0.1834(3) 0.0575(11) Uani 1 1 d . . . . .
H21 H 0.746062 0.756611 0.113630 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8225(4) 0.6616(4) 0.2322(3) 0.0571(10) Uani 1 1 d . . . . .
H22 H 0.884297 0.612661 0.195231 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8160(3) 0.6462(4) 0.3343(3) 0.0507(9) Uani 1 1 d . . . . .
C24 C 0.5358(4) 0.8836(4) 0.3937(4) 0.0664(12) Uani 1 1 d . . . . .
H24 H 0.541707 0.860719 0.466080 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4222(4) 0.8711(5) 0.3901(4) 0.0809(15) Uani 1 1 d . . . . .
H25A H 0.415303 0.889794 0.319818 0.121 Uiso 1 1 calc R U . . .
H25B H 0.358239 0.923432 0.426224 0.121 Uiso 1 1 calc R U . . .
H25C H 0.420032 0.792165 0.421964 0.121 Uiso 1 1 calc R U . . .
C26 C 0.5396(6) 1.0084(4) 0.3529(5) 0.100(2) Uani 1 1 d . . . . .
H26A H 0.609582 1.014865 0.363680 0.150 Uiso 1 1 calc R U . . .
H26B H 0.471864 1.058074 0.388372 0.150 Uiso 1 1 calc R U . . .
H26C H 0.539770 1.031655 0.280701 0.150 Uiso 1 1 calc R U . . .
C27 C 0.9083(4) 0.5505(5) 0.3854(4) 0.0711(13) Uani 1 1 d . . . . .
H27 H 0.892184 0.555937 0.456904 0.085 Uiso 1 1 calc R U . . .
C28 C 0.9039(5) 0.4344(5) 0.3864(5) 0.0958(18) Uani 1 1 d . . . . .
H28A H 0.828078 0.425077 0.422992 0.144 Uiso 1 1 calc R U . . .
H28B H 0.963509 0.374784 0.419728 0.144 Uiso 1 1 calc R U . . .
H28C H 0.917350 0.427818 0.317008 0.144 Uiso 1 1 calc R U . . .
C29 C 1.0279(4) 0.5661(6) 0.3343(5) 0.0935(19) Uani 1 1 d . . . . .
H29A H 1.045100 0.562637 0.263622 0.140 Uiso 1 1 calc R U . . .
H29B H 1.085684 0.505036 0.368752 0.140 Uiso 1 1 calc R U . . .
H29C H 1.029358 0.640554 0.337860 0.140 Uiso 1 1 calc R U . . .
Rb1 Rb 0.40783(18) 0.43441(15) 0.67086(11) 0.0467(3) Uani 0.860(11) 1 d . . P D
1
Al1 Al 0.6192(2) 0.5952(2) 0.56589(11) 0.0390(6) Uani 0.860(11) 1 d D U P D 1
Rb1A Rb 0.447(2) 0.400(2) 0.6690(8) 0.073(4) Uani 0.140(11) 1 d . . P D 2
Al1A Al 0.576(2) 0.649(3) 0.5650(8) 0.071(5) Uani 0.140(11) 1 d D U P D 2
C30A C 1.004(2) 0.460(2) 0.0242(17) 0.083(5) Uani 0.246(10) 1 d DG U P E -2
C35A C 1.050(2) 0.532(2) 0.0443(16) 0.082(5) Uani 0.246(10) 1 d G U P E -2
H35A H 1.093233 0.504826 0.095613 0.099 Uiso 0.246(10) 1 calc R U P E -2
C34A C 1.032(2) 0.645(2) -0.0105(17) 0.088(5) Uani 0.246(10) 1 d G U P E -2
H34A H 1.063260 0.694960 0.003209 0.106 Uiso 0.246(10) 1 calc R U P E -2
C33A C 0.969(2) 0.686(2) -0.0856(15) 0.088(5) Uani 0.246(10) 1 d G U P E -2
H33A H 0.956457 0.762978 -0.123072 0.106 Uiso 0.246(10) 1 calc R U P E -2
C32A C 0.9230(16) 0.613(2) -0.1057(14) 0.082(5) Uani 0.246(10) 1 d G U P E -2
H32A H 0.879627 0.640864 -0.156950 0.098 Uiso 0.246(10) 1 calc R U P E -2
C31A C 0.9408(18) 0.500(2) -0.0508(17) 0.080(5) Uani 0.246(10) 1 d G U P E -2
H31A H 0.909598 0.450730 -0.064547 0.097 Uiso 0.246(10) 1 calc R U P E -2
C36A C 1.018(3) 0.339(2) 0.074(3) 0.099(8) Uani 0.246(10) 1 d D U P E -2
H36A H 0.959048 0.331734 0.135674 0.148 Uiso 0.246(10) 1 calc R U P E -2
H36B H 1.094680 0.303748 0.090624 0.148 Uiso 0.246(10) 1 calc R U P E -2
H36C H 1.010655 0.299356 0.028455 0.148 Uiso 0.246(10) 1 calc R U P E -2
C37A C 0.5808(15) 0.9754(16) -0.0479(12) 0.085(4) Uani 0.383(15) 1 d DG U P F
-2
C42A C 0.5711(16) 1.0507(15) 0.0081(12) 0.082(5) Uani 0.383(15) 1 d G U P F -2
H42A H 0.635249 1.075813 0.002342 0.099 Uiso 0.383(15) 1 calc R U P F -2
C41A C 0.468(2) 1.0892(14) 0.0727(11) 0.090(4) Uani 0.383(15) 1 d G U P F -2
H41A H 0.461039 1.140614 0.111060 0.108 Uiso 0.383(15) 1 calc R U P F -2
C40A C 0.3738(16) 1.0524(15) 0.0812(11) 0.093(5) Uani 0.383(15) 1 d G U P F -2
H40A H 0.303099 1.078712 0.125358 0.111 Uiso 0.383(15) 1 calc R U P F -2
C39A C 0.3835(15) 0.9771(15) 0.0251(13) 0.087(5) Uani 0.383(15) 1 d G U P F -2
H39A H 0.319369 0.952010 0.030937 0.104 Uiso 0.383(15) 1 calc R U P F -2
C38A C 0.4870(18) 0.9386(16) -0.0394(12) 0.084(4) Uani 0.383(15) 1 d G U P F -2
H38A H 0.493579 0.887208 -0.077782 0.101 Uiso 0.383(15) 1 calc R U P F -2
C43A C 0.6913(16) 0.9287(17) -0.1131(15) 0.093(5) Uani 0.383(15) 1 d D U P F -2
H43A H 0.725832 0.848949 -0.080949 0.140 Uiso 0.383(15) 1 calc R U P F -2
H43B H 0.743534 0.973942 -0.123378 0.140 Uiso 0.383(15) 1 calc R U P F -2
H43C H 0.677808 0.932284 -0.178321 0.140 Uiso 0.383(15) 1 calc R U P F -2
C44A C 1.024(2) 0.039(3) 0.899(2) 0.081(5) Uani 0.207(6) 1 d DG U P G -2
C49A C 0.931(2) -0.006(3) 0.932(2) 0.086(4) Uani 0.207(6) 1 d G U P G -2
H49A H 0.893260 -0.007391 0.884510 0.103 Uiso 0.207(6) 1 calc R U P G -2
C48A C 0.8943(18) -0.049(3) 1.034(2) 0.090(5) Uani 0.207(6) 1 d G U P G -2
H48A H 0.830855 -0.079875 1.056479 0.109 Uiso 0.207(6) 1 calc R U P G -2
C47A C 0.950(2) -0.047(3) 1.104(2) 0.077(4) Uani 0.207(6) 1 d G U P G -2
H47A H 0.924829 -0.076501 1.173503 0.092 Uiso 0.207(6) 1 calc R U P G -2
C46A C 1.043(2) -0.002(3) 1.071(2) 0.087(5) Uani 0.207(6) 1 d G U P G -2
H46A H 1.081207 -0.000643 1.118561 0.105 Uiso 0.207(6) 1 calc R U P G -2
C45A C 1.080(2) 0.041(3) 0.969(2) 0.075(4) Uani 0.207(6) 1 d G U P G -2
H45A H 1.143614 0.071841 0.946592 0.090 Uiso 0.207(6) 1 calc R U P G -2
C50A C 1.075(2) 0.081(2) 0.7942(18) 0.073(6) Uani 0.207(6) 1 d D U P G -2
H50A H 1.085854 0.025757 0.755472 0.109 Uiso 0.207(6) 1 calc R U P G -2
H50B H 1.149054 0.091363 0.789819 0.109 Uiso 0.207(6) 1 calc R U P G -2
H50C H 1.022818 0.154712 0.766697 0.109 Uiso 0.207(6) 1 calc R U P G -2
C51A C 0.953(2) 0.993(3) 0.5657(10) 0.063(6) Uani 0.234(8) 1 d DG U P H -2
C52A C 1.053(3) 0.9077(18) 0.541(3) 0.072(7) Uani 0.234(8) 1 d G U P H -2
H52A H 1.074658 0.839230 0.590269 0.086 Uiso 0.234(8) 1 calc R U P H -2
C53A C 1.1199(18) 0.922(3) 0.444(3) 0.091(9) Uani 0.234(8) 1 d G U P H -2
H53A H 1.187925 0.863321 0.427276 0.109 Uiso 0.234(8) 1 calc R U P H -2
C54A C 1.088(2) 1.022(4) 0.3721(17) 0.078(8) Uani 0.234(8) 1 d G U P H -2
H54A H 1.133527 1.031888 0.305884 0.094 Uiso 0.234(8) 1 calc R U P H -2
C55A C 0.988(3) 1.108(3) 0.3968(16) 0.068(7) Uani 0.234(8) 1 d G U P H -2
H55A H 0.965860 1.176366 0.347484 0.081 Uiso 0.234(8) 1 calc R U P H -2
C56A C 0.9207(17) 1.094(2) 0.494(2) 0.063(9) Uani 0.234(8) 1 d G U P H -2
H56A H 0.852592 1.152277 0.510476 0.075 Uiso 0.234(8) 1 calc R U P H -2
C57A C 0.883(3) 0.983(3) 0.6684(17) 0.100(11) Uani 0.234(8) 1 d D U P H -2
H57A H 0.846383 0.922601 0.683572 0.149 Uiso 0.234(8) 1 calc R U P H -2
H57B H 0.824224 1.055825 0.674071 0.149 Uiso 0.234(8) 1 calc R U P H -2
H57C H 0.932953 0.963433 0.716210 0.149 Uiso 0.234(8) 1 calc R U P H -2
C30 C 1.0285(17) 0.4228(19) 0.0451(13) 0.085(5) Uani 0.254(10) 1 d DG U P E -1
C35 C 1.0640(18) 0.516(2) 0.0389(16) 0.081(5) Uani 0.254(10) 1 d G U P E -1
H35 H 1.115660 0.508167 0.078703 0.098 Uiso 0.254(10) 1 calc R U P E -1
C34 C 1.024(2) 0.621(2) -0.0257(18) 0.092(5) Uani 0.254(10) 1 d G U P E -1
H34 H 1.048092 0.684163 -0.029904 0.110 Uiso 0.254(10) 1 calc R U P E -1
C33 C 0.9482(19) 0.6319(19) -0.0839(13) 0.087(5) Uani 0.254(10) 1 d G U P E -1
H33 H 0.920761 0.703354 -0.128034 0.104 Uiso 0.254(10) 1 calc R U P E -1
C32 C 0.9127(15) 0.539(3) -0.0777(13) 0.089(5) Uani 0.254(10) 1 d G U P E -1
H32 H 0.860998 0.546551 -0.117559 0.107 Uiso 0.254(10) 1 calc R U P E -1
C31 C 0.9528(16) 0.434(2) -0.0132(16) 0.084(5) Uani 0.254(10) 1 d G U P E -1
H31 H 0.928565 0.370555 -0.008953 0.101 Uiso 0.254(10) 1 calc R U P E -1
C36 C 1.059(3) 0.312(2) 0.116(2) 0.089(6) Uani 0.254(10) 1 d D U P E -1
H36D H 1.129596 0.262043 0.084809 0.133 Uiso 0.254(10) 1 calc R U P E -1
H36E H 0.996138 0.276992 0.135056 0.133 Uiso 0.254(10) 1 calc R U P E -1
H36F H 1.070567 0.323756 0.176679 0.133 Uiso 0.254(10) 1 calc R U P E -1
C37 C 0.561(4) 0.976(5) -0.035(4) 0.088(6) Uani 0.117(15) 1 d DG U P F -1
C42 C 0.524(5) 1.044(4) 0.034(4) 0.085(6) Uani 0.117(15) 1 d DG U P F -1
H42 H 0.575915 1.074329 0.045445 0.102 Uiso 0.117(15) 1 calc R U P F -1
C41 C 0.410(5) 1.067(4) 0.087(3) 0.088(6) Uani 0.117(15) 1 d G U P F -1
H41 H 0.384664 1.113285 0.134276 0.105 Uiso 0.117(15) 1 calc R U P F -1
C40 C 0.334(4) 1.022(4) 0.070(3) 0.087(6) Uani 0.117(15) 1 d G U P F -1
H40 H 0.256314 1.038184 0.106365 0.105 Uiso 0.117(15) 1 calc R U P F -1
C39 C 0.371(4) 0.955(4) 0.001(4) 0.087(6) Uani 0.117(15) 1 d G U P F -1
H39 H 0.319214 0.924126 -0.010376 0.105 Uiso 0.117(15) 1 calc R U P F -1
C38 C 0.485(5) 0.931(5) -0.052(4) 0.088(6) Uani 0.117(15) 1 d DG U P F -1
H38 H 0.510465 0.885167 -0.099207 0.106 Uiso 0.117(15) 1 calc R U P F -1
C43 C 0.674(5) 0.970(6) -0.104(5) 0.095(9) Uani 0.117(15) 1 d D U P F -1
H43D H 0.697501 0.903462 -0.133118 0.142 Uiso 0.117(15) 1 calc R U P F -1
H43E H 0.730553 0.962126 -0.066327 0.142 Uiso 0.117(15) 1 calc R U P F -1
H43F H 0.668210 1.039843 -0.157634 0.142 Uiso 0.117(15) 1 calc R U P F -1
C44 C 1.0022(16) 0.0025(16) 1.0161(8) 0.085(4) Uani 0.293(6) 1 d DG U P G -1
C49 C 0.9546(14) -0.0581(13) 0.9827(10) 0.086(4) Uani 0.293(6) 1 d G U P G -1
H49 H 0.913400 -0.108202 1.030038 0.104 Uiso 0.293(6) 1 calc R U P G -1
C48 C 0.9672(12) -0.0453(12) 0.8801(11) 0.089(4) Uani 0.293(6) 1 d G U P G -1
H48 H 0.934663 -0.086686 0.857250 0.107 Uiso 0.293(6) 1 calc R U P G -1
C47 C 1.0274(12) 0.0281(13) 0.8109(8) 0.083(3) Uani 0.293(6) 1 d G U P G -1
H47 H 1.036077 0.036825 0.740716 0.099 Uiso 0.293(6) 1 calc R U P G -1
C46 C 1.0751(12) 0.0887(11) 0.8443(10) 0.078(4) Uani 0.293(6) 1 d G U P G -1
H46 H 1.116228 0.138823 0.796969 0.094 Uiso 0.293(6) 1 calc R U P G -1
C45 C 1.0624(14) 0.0759(14) 0.9469(11) 0.079(4) Uani 0.293(6) 1 d G U P G -1
H45 H 1.094967 0.117309 0.969756 0.095 Uiso 0.293(6) 1 calc R U P G -1
C50 C 0.991(2) -0.023(2) 1.1250(13) 0.103(7) Uani 0.293(6) 1 d D U P G -1
H50D H 0.958459 0.048809 1.147788 0.154 Uiso 0.293(6) 1 calc R U P G -1
H50E H 1.067290 -0.062148 1.141661 0.154 Uiso 0.293(6) 1 calc R U P G -1
H50F H 0.940451 -0.071973 1.158621 0.154 Uiso 0.293(6) 1 calc R U P G -1
C51 C 1.011(2) 1.045(2) 0.4325(9) 0.061(5) Uani 0.266(8) 1 d DG U P H -1
C56 C 0.921(2) 1.0881(12) 0.5066(17) 0.061(8) Uani 0.266(8) 1 d G U P H -1
H56 H 0.872201 1.164047 0.490960 0.074 Uiso 0.266(8) 1 calc R U P H -1
C55 C 0.902(2) 1.020(2) 0.6034(12) 0.063(6) Uani 0.266(8) 1 d G U P H -1
H55 H 0.840948 1.049393 0.653964 0.075 Uiso 0.266(8) 1 calc R U P H -1
C54 C 0.974(3) 0.909(2) 0.6262(15) 0.084(8) Uani 0.266(8) 1 d G U P H -1
H54 H 0.960947 0.862300 0.692370 0.101 Uiso 0.266(8) 1 calc R U P H -1
C53 C 1.063(2) 0.8658(15) 0.552(3) 0.089(8) Uani 0.266(8) 1 d G U P H -1
H53 H 1.112199 0.789860 0.567773 0.107 Uiso 0.266(8) 1 calc R U P H -1
C52 C 1.0820(15) 0.934(3) 0.455(2) 0.073(7) Uani 0.266(8) 1 d G U P H -1
H52 H 1.143454 0.904512 0.404768 0.088 Uiso 0.266(8) 1 calc R U P H -1
C57 C 1.024(3) 1.122(3) 0.3314(16) 0.095(9) Uani 0.266(8) 1 d D U P H -1
H57D H 0.962766 1.129234 0.299288 0.142 Uiso 0.266(8) 1 calc R U P H -1
H57E H 1.099150 1.090088 0.290450 0.142 Uiso 0.266(8) 1 calc R U P H -1
H57F H 1.019719 1.197451 0.337335 0.142 Uiso 0.266(8) 1 calc R U P H -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.409(4) . ?
N1 C6 1.431(4) . ?
N1 Al1 1.855(3) . ?
N1 Al1A 1.880(12) . ?
N2 C4 1.403(4) . ?
N2 C18 1.423(4) . ?
N2 Al1 1.857(3) . ?
N2 Al1A 1.851(11) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.376(6) . ?
C2 C3 1.425(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 C5 1.456(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.395(5) . ?
C6 C11 1.413(6) . ?
C6 Rb1 3.376(4) . ?
C6 Rb1A 3.387(13) . ?
C7 C8 1.424(6) . ?
C7 C12 1.494(7) . ?
C7 Rb1 3.404(4) . ?
C7 Rb1A 3.242(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(7) . ?
C8 Rb1 3.368(4) . ?
C8 Rb1A 3.248(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.354(7) . ?
C9 Rb1 3.328(4) . ?
C9 Rb1A 3.414(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(6) . ?
C10 Rb1 3.319(4) . ?
C10 Rb1A 3.57(2) . ?
C11 C15 1.513(7) . ?
C11 Rb1 3.362(4) . ?
C11 Rb1A 3.576(19) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(7) . ?
C12 C14 1.554(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.538(7) . ?
C15 C17 1.539(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.406(5) . ?
C18 C23 1.415(5) . ?
C18 Rb1 3.377(3) 2_666 ?
C18 Rb1A 3.417(11) 2_666 ?
C19 C20 1.401(5) . ?
C19 C24 1.520(6) . ?
C19 Rb1 3.386(4) 2_666 ?
C19 Rb1A 3.233(15) 2_666 ?
C20 H20 0.9500 . ?
C20 C21 1.360(6) . ?
C20 Rb1 3.359(4) 2_666 ?
C20 Rb1A 3.215(14) 2_666 ?
C21 H21 0.9500 . ?
C21 C22 1.388(6) . ?
C21 Rb1 3.327(4) 2_666 ?
C21 Rb1A 3.376(11) 2_666 ?
C22 H22 0.9500 . ?
C22 C23 1.391(5) . ?
C22 Rb1 3.329(4) 2_666 ?
C22 Rb1A 3.561(16) 2_666 ?
C23 C27 1.530(6) . ?
C23 Rb1 3.376(4) 2_666 ?
C23 Rb1A 3.605(16) 2_666 ?
C24 H24 1.0000 . ?
C24 C25 1.523(7) . ?
C24 C26 1.538(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 Rb1A 3.54(3) 2_666 ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.508(8) . ?
C27 C29 1.532(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30A C35A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A C36A 1.466(17) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C42A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C43A 1.475(15) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A C49A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A C50A 1.459(18) . ?
C49A H49A 0.9500 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A C57A 1.465(17) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C30 C35 1.3900 . ?
C30 C31 1.3900 . ?
C30 C36 1.463(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C37 C43 1.466(19) . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 C49 1.3900 . ?
C44 C45 1.3900 . ?
C44 C50 1.460(17) . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 C56 1.3900 . ?
C51 C52 1.3900 . ?
C51 C57 1.474(17) . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 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 N1 C6 118.4(3) . . ?
C2 N1 Al1 127.2(2) . . ?
C2 N1 Al1A 121.7(7) . . ?
C6 N1 Al1 114.5(2) . . ?
C6 N1 Al1A 115.3(4) . . ?
C4 N2 C18 120.3(3) . . ?
C4 N2 Al1 125.8(2) . . ?
C4 N2 Al1A 120.4(7) . . ?
C18 N2 Al1 113.9(2) . . ?
C18 N2 Al1A 113.6(4) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
N1 C2 C3 118.2(3) . . ?
C1 C2 N1 121.9(4) . . ?
C1 C2 C3 119.8(4) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 C2 130.4(3) . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C5 119.2(4) . . ?
C3 C4 N2 120.8(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 Rb1 109.46(18) . . ?
N1 C6 Rb1A 107.9(3) . . ?
C7 C6 N1 120.5(3) . . ?
C7 C6 C11 119.7(3) . . ?
C7 C6 Rb1 79.3(2) . . ?
C7 C6 Rb1A 72.1(5) . . ?
C11 C6 N1 119.5(3) . . ?
C11 C6 Rb1 77.3(2) . . ?
C11 C6 Rb1A 85.9(5) . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 C12 121.9(4) . . ?
C6 C7 Rb1 77.0(2) . . ?
C6 C7 Rb1A 83.7(5) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 Rb1 76.4(2) . . ?
C8 C7 Rb1A 77.6(3) . . ?
C12 C7 Rb1 116.6(2) . . ?
C12 C7 Rb1A 108.3(6) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 Rb1 79.3(2) . . ?
C7 C8 Rb1A 77.1(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 Rb1 76.6(2) . . ?
C9 C8 Rb1A 85.0(5) . . ?
Rb1 C8 H8 115.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 Rb1 79.9(2) . . ?
C8 C9 Rb1A 71.4(5) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C10 C9 Rb1 77.9(2) . . ?
C10 C9 Rb1A 85.2(5) . . ?
Rb1 C9 H9 112.8 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 Rb1 78.6(2) . . ?
C9 C10 Rb1A 72.6(4) . . ?
C11 C10 H10 119.3 . . ?
C11 C10 Rb1 79.6(2) . . ?
C11 C10 Rb1A 79.1(3) . . ?
Rb1 C10 H10 112.7 . . ?
C6 C11 C15 121.3(4) . . ?
C6 C11 Rb1 78.5(2) . . ?
C6 C11 Rb1A 70.9(4) . . ?
C10 C11 C6 118.9(4) . . ?
C10 C11 C15 119.7(4) . . ?
C10 C11 Rb1 76.2(2) . . ?
C10 C11 Rb1A 78.2(3) . . ?
C15 C11 Rb1 113.8(3) . . ?
C15 C11 Rb1A 119.9(4) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 112.6(4) . . ?
C7 C12 C14 112.0(4) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 109.3(4) . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 111.7(4) . . ?
C11 C15 C17 111.1(5) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 109.7(5) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 Rb1 110.02(18) . 2_666 ?
N2 C18 Rb1A 109.6(3) . 2_666 ?
C19 C18 N2 120.3(3) . . ?
C19 C18 C23 119.9(3) . . ?
C19 C18 Rb1 78.4(2) . 2_666 ?
C19 C18 Rb1A 70.5(5) . 2_666 ?
C23 C18 N2 119.7(3) . . ?
C23 C18 Rb1 77.9(2) . 2_666 ?
C23 C18 Rb1A 86.0(5) . 2_666 ?
Rb1 C18 Rb1A 9.0(5) 2_666 2_666 ?
C18 C19 C24 121.9(3) . . ?
C18 C19 Rb1 77.7(2) . 2_666 ?
C18 C19 Rb1A 85.2(5) . 2_666 ?
C20 C19 C18 119.0(4) . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 Rb1 77.0(2) . 2_666 ?
C20 C19 Rb1A 76.7(3) . 2_666 ?
C24 C19 Rb1 113.8(3) . 2_666 ?
C24 C19 Rb1A 106.0(5) . 2_666 ?
C19 C20 H20 119.4 . . ?
C19 C20 Rb1 79.1(2) . 2_666 ?
C19 C20 Rb1A 78.2(3) . 2_666 ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C21 C20 Rb1 77.0(2) . 2_666 ?
C21 C20 Rb1A 84.8(5) . 2_666 ?
Rb1 C20 H20 115.0 2_666 . ?
Rb1A C20 H20 107.5 2_666 . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 Rb1 79.6(2) . 2_666 ?
C20 C21 Rb1A 71.5(5) . 2_666 ?
C22 C21 H21 119.9 . . ?
C22 C21 Rb1 78.0(2) . 2_666 ?
C22 C21 Rb1A 86.1(5) . 2_666 ?
Rb1 C21 H21 112.9 2_666 . ?
Rb1 C21 Rb1A 9.1(5) 2_666 2_666 ?
Rb1A C21 H21 112.8 2_666 . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 Rb1 77.9(2) . 2_666 ?
C21 C22 Rb1A 71.1(4) . 2_666 ?
C23 C22 H22 119.5 . . ?
C23 C22 Rb1 79.9(2) . 2_666 ?
C23 C22 Rb1A 80.6(3) . 2_666 ?
Rb1 C22 H22 113.0 2_666 . ?
Rb1 C22 Rb1A 8.0(4) 2_666 2_666 ?
Rb1A C22 H22 119.7 2_666 . ?
C18 C23 C27 121.9(3) . . ?
C18 C23 Rb1 77.9(2) . 2_666 ?
C18 C23 Rb1A 71.0(5) . 2_666 ?
C22 C23 C18 118.7(4) . . ?
C22 C23 C27 119.4(4) . . ?
C22 C23 Rb1 76.1(2) . 2_666 ?
C22 C23 Rb1A 77.0(3) . 2_666 ?
C27 C23 Rb1 114.6(3) . 2_666 ?
C27 C23 Rb1A 121.3(5) . 2_666 ?
Rb1 C23 Rb1A 7.9(4) 2_666 2_666 ?
C19 C24 H24 107.4 . . ?
C19 C24 C25 112.5(4) . . ?
C19 C24 C26 110.2(4) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 111.6(4) . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 Rb1A 93.4(4) . 2_666 ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Rb1A C25 H25A 78.8 2_666 . ?
Rb1A C25 H25B 150.3 2_666 . ?
Rb1A C25 H25C 42.9 2_666 . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C29 110.6(4) . . ?
C28 C27 C23 111.1(4) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 111.3(5) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 Rb1 C7 23.74(9) . . ?
C6 Rb1 C18 169.12(10) . 2_666 ?
C6 Rb1 C19 147.08(11) . 2_666 ?
C8 Rb1 C6 42.12(9) . . ?
C8 Rb1 C7 24.27(10) . . ?
C8 Rb1 C18 127.02(10) . 2_666 ?
C8 Rb1 C19 107.22(11) . 2_666 ?
C8 Rb1 C23 121.70(11) . 2_666 ?
C9 Rb1 C6 49.26(10) . . ?
C9 Rb1 C7 42.27(11) . . ?
C9 Rb1 C8 23.55(12) . . ?
C9 Rb1 C11 42.14(11) . . ?
C9 Rb1 C18 121.01(10) . 2_666 ?
C9 Rb1 C19 109.24(11) . 2_666 ?
C9 Rb1 C20 85.26(12) . 2_666 ?
C9 Rb1 C22 82.78(11) . 2_666 ?
C9 Rb1 C23 106.57(11) . 2_666 ?
C10 Rb1 C6 42.49(10) . . ?
C10 Rb1 C7 48.92(12) . . ?
C10 Rb1 C8 41.35(13) . . ?
C10 Rb1 C9 23.50(12) . . ?
C10 Rb1 C11 24.26(10) . . ?
C10 Rb1 C18 131.33(11) . 2_666 ?
C10 Rb1 C19 128.05(11) . 2_666 ?
C10 Rb1 C20 104.84(12) . 2_666 ?
C10 Rb1 C21 86.81(11) . 2_666 ?
C10 Rb1 C22 89.15(11) . 2_666 ?
C10 Rb1 C23 109.95(11) . 2_666 ?
C11 Rb1 C6 24.20(10) . . ?
C11 Rb1 C7 42.06(11) . . ?
C11 Rb1 C8 48.74(11) . . ?
C11 Rb1 C18 153.65(11) . 2_666 ?
C11 Rb1 C19 151.24(11) . 2_666 ?
C11 Rb1 C23 129.96(11) . 2_666 ?
C18 Rb1 C7 146.69(11) 2_666 . ?
C18 Rb1 C19 24.00(9) 2_666 2_666 ?
C19 Rb1 C7 123.38(11) 2_666 . ?
C20 Rb1 C6 127.22(10) 2_666 . ?
C20 Rb1 C7 105.17(11) 2_666 . ?
C20 Rb1 C8 85.27(11) 2_666 . ?
C20 Rb1 C11 127.32(11) 2_666 . ?
C20 Rb1 C18 42.08(9) 2_666 2_666 ?
C20 Rb1 C19 23.97(9) 2_666 2_666 ?
C20 Rb1 C23 48.95(11) 2_666 2_666 ?
C21 Rb1 C6 120.63(10) 2_666 . ?
C21 Rb1 C7 104.57(10) 2_666 . ?
C21 Rb1 C8 80.78(11) 2_666 . ?
C21 Rb1 C9 72.02(11) 2_666 . ?
C21 Rb1 C11 110.97(11) 2_666 . ?
C21 Rb1 C18 49.10(9) 2_666 2_666 ?
C21 Rb1 C19 41.96(10) 2_666 2_666 ?
C21 Rb1 C20 23.46(11) 2_666 2_666 ?
C21 Rb1 C22 24.07(11) 2_666 2_666 ?
C21 Rb1 C23 42.29(10) 2_666 2_666 ?
C22 Rb1 C6 130.64(10) 2_666 . ?
C22 Rb1 C7 122.47(11) 2_666 . ?
C22 Rb1 C8 98.31(11) 2_666 . ?
C22 Rb1 C11 112.04(11) 2_666 . ?
C22 Rb1 C18 42.20(9) 2_666 2_666 ?
C22 Rb1 C19 48.98(11) 2_666 2_666 ?
C22 Rb1 C20 41.74(12) 2_666 2_666 ?
C22 Rb1 C23 23.94(9) 2_666 2_666 ?
C23 Rb1 C6 152.43(10) 2_666 . ?
C23 Rb1 C7 145.97(10) 2_666 . ?
C23 Rb1 C18 24.20(9) 2_666 2_666 ?
C23 Rb1 C19 42.34(10) 2_666 2_666 ?
N1 Al1 N2 97.24(14) . . ?
N1 Al1 Rb1 89.60(10) . . ?
N1 Al1 Rb1 170.91(13) . 2_666 ?
N2 Al1 Rb1 168.30(18) . . ?
N2 Al1 Rb1 89.99(10) . 2_666 ?
Rb1 Al1 Rb1 82.38(5) 2_666 . ?
C6 Rb1A C9 48.5(2) . . ?
C6 Rb1A C10 40.8(2) . . ?
C6 Rb1A C11 23.21(15) . . ?
C6 Rb1A C18 162.3(8) . 2_666 ?
C6 Rb1A C22 122.5(6) . 2_666 ?
C6 Rb1A C23 139.4(8) . 2_666 ?
C7 Rb1A C6 24.17(12) . . ?
C7 Rb1A C8 25.35(13) . . ?
C7 Rb1A C9 42.70(17) . . ?
C7 Rb1A C10 48.0(2) . . ?
C7 Rb1A C11 41.4(2) . . ?
C7 Rb1A C18 154.6(4) . 2_666 ?
C7 Rb1A C21 107.1(3) . 2_666 ?
C7 Rb1A C22 120.3(4) . 2_666 ?
C7 Rb1A C23 142.4(5) . 2_666 ?
C8 Rb1A C6 42.79(16) . . ?
C8 Rb1A C9 23.51(15) . . ?
C8 Rb1A C10 40.2(2) . . ?
C8 Rb1A C11 47.7(2) . . ?
C8 Rb1A C18 129.8(3) . 2_666 ?
C8 Rb1A C21 81.8(3) . 2_666 ?
C8 Rb1A C22 96.0(3) . 2_666 ?
C8 Rb1A C23 118.4(4) . 2_666 ?
C9 Rb1A C10 22.23(16) . . ?
C9 Rb1A C11 40.2(2) . . ?
C9 Rb1A C18 117.4(4) . 2_666 ?
C9 Rb1A C22 78.2(4) . 2_666 ?
C9 Rb1A C23 99.9(5) . 2_666 ?
C10 Rb1A C11 22.69(15) . . ?
C10 Rb1A C23 99.7(6) . 2_666 ?
C11 Rb1A C23 116.5(7) . 2_666 ?
C18 Rb1A C10 121.8(6) 2_666 . ?
C18 Rb1A C11 139.5(8) 2_666 . ?
C18 Rb1A C22 40.42(17) 2_666 2_666 ?
C18 Rb1A C23 23.06(13) 2_666 2_666 ?
C19 Rb1A C6 156.8(4) 2_666 . ?
C19 Rb1A C7 134.8(7) 2_666 . ?
C19 Rb1A C8 114.0(4) 2_666 . ?
C19 Rb1A C9 110.8(3) 2_666 . ?
C19 Rb1A C10 124.8(4) 2_666 . ?
C19 Rb1A C11 147.4(5) 2_666 . ?
C19 Rb1A C18 24.20(12) 2_666 2_666 ?
C19 Rb1A C21 42.59(17) 2_666 2_666 ?
C19 Rb1A C22 48.08(19) 2_666 2_666 ?
C19 Rb1A C23 41.40(17) 2_666 2_666 ?
C20 Rb1A C6 132.1(3) 2_666 . ?
C20 Rb1A C7 112.6(5) 2_666 . ?
C20 Rb1A C8 89.6(3) 2_666 . ?
C20 Rb1A C9 86.1(3) 2_666 . ?
C20 Rb1A C10 102.5(3) 2_666 . ?
C20 Rb1A C11 124.9(4) 2_666 . ?
C20 Rb1A C18 42.63(17) 2_666 2_666 ?
C20 Rb1A C19 25.10(14) 2_666 2_666 ?
C20 Rb1A C21 23.64(13) 2_666 2_666 ?
C20 Rb1A C22 40.78(18) 2_666 2_666 ?
C20 Rb1A C23 47.87(19) 2_666 2_666 ?
C21 Rb1A C6 118.9(4) 2_666 . ?
C21 Rb1A C9 70.4(3) 2_666 . ?
C21 Rb1A C10 82.2(4) 2_666 . ?
C21 Rb1A C11 104.9(5) 2_666 . ?
C21 Rb1A C18 48.41(17) 2_666 2_666 ?
C21 Rb1A C22 22.88(14) 2_666 2_666 ?
C21 Rb1A C23 40.37(18) 2_666 2_666 ?
C22 Rb1A C10 81.8(5) 2_666 . ?
C22 Rb1A C11 102.1(6) 2_666 . ?
C22 Rb1A C23 22.38(13) 2_666 2_666 ?
N1 Al1A Rb1A 84.0(7) . . ?
N1 Al1A Rb1A 156.6(13) . 2_666 ?
N2 Al1A N1 96.6(6) . . ?
N2 Al1A Rb1A 146(2) . . ?
N2 Al1A Rb1A 89.3(4) . 2_666 ?
Rb1A Al1A Rb1A 78.6(4) 2_666 . ?
C35A C30A C31A 120.0 . . ?
C35A C30A C36A 126(2) . . ?
C31A C30A C36A 114(2) . . ?
C30A C35A H35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C36A H36A 109.5 . . ?
C30A C36A H36B 109.5 . . ?
C30A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C42A C37A C38A 120.0 . . ?
C42A C37A C43A 121.1(16) . . ?
C38A C37A C43A 118.9(15) . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C43A H43A 109.5 . . ?
C37A C43A H43B 109.5 . . ?
C37A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C49A C44A C45A 120.0 . . ?
C49A C44A C50A 125.0(18) . . ?
C45A C44A C50A 114.9(18) . . ?
C44A C49A H49A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C50A H50A 109.5 . . ?
C44A C50A H50B 109.5 . . ?
C44A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C57A 121(3) . . ?
C56A C51A C57A 119(3) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C57A H57A 109.5 . . ?
C51A C57A H57B 109.5 . . ?
C51A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C35 C30 C31 120.0 . . ?
C35 C30 C36 124(2) . . ?
C31 C30 C36 116(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C36 H36D 109.5 . . ?
C30 C36 H36E 109.5 . . ?
C30 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C42 C37 C38 120.0 . . ?
C42 C37 C43 119.4(10) . . ?
C38 C37 C43 119.6(10) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C43 H43D 109.5 . . ?
C37 C43 H43E 109.5 . . ?
C37 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C49 C44 C45 120.0 . . ?
C49 C44 C50 115.8(16) . . ?
C45 C44 C50 124.0(16) . . ?
C44 C49 H49 120.0 . . ?
C44 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C50 H50D 109.5 . . ?
C44 C50 H50E 109.5 . . ?
C44 C50 H50F 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C56 C51 C52 120.0 . . ?
C56 C51 C57 117(3) . . ?
C52 C51 C57 123(3) . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C57 H57D 109.5 . . ?
C51 C57 H57E 109.5 . . ?
C51 C57 H57F 109.5 . . ?
H57D C57 H57E 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 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
N1 C2 C3 C4 -0.3(8) . . . . ?
N1 C6 C7 C8 -172.8(3) . . . . ?
N1 C6 C7 C12 7.0(5) . . . . ?
N1 C6 C7 Rb1 -106.4(3) . . . . ?
N1 C6 C7 Rb1A -100.6(4) . . . . ?
N1 C6 C11 C10 172.3(3) . . . . ?
N1 C6 C11 C15 -5.6(5) . . . . ?
N1 C6 C11 Rb1 105.4(3) . . . . ?
N1 C6 C11 Rb1A 108.3(4) . . . . ?
N2 C18 C19 C20 -173.9(3) . . . . ?
N2 C18 C19 C24 4.0(5) . . . . ?
N2 C18 C19 Rb1 -106.5(3) . . . 2_666 ?
N2 C18 C19 Rb1A -101.9(4) . . . 2_666 ?
N2 C18 C23 C22 173.0(3) . . . . ?
N2 C18 C23 C27 -5.3(5) . . . . ?
N2 C18 C23 Rb1 106.3(3) . . . 2_666 ?
N2 C18 C23 Rb1A 110.3(4) . . . 2_666 ?
C1 C2 C3 C4 177.2(6) . . . . ?
C2 N1 C6 C7 -94.9(4) . . . . ?
C2 N1 C6 C11 90.1(4) . . . . ?
C2 N1 C6 Rb1 176.3(3) . . . . ?
C2 N1 C6 Rb1A -174.3(6) . . . . ?
C2 N1 Al1 N2 -6.4(4) . . . . ?
C2 N1 Al1 Rb1 -176.9(3) . . . . ?
C2 N1 Al1A N2 33.9(19) . . . . ?
C2 N1 Al1A Rb1A 179.8(4) . . . . ?
C2 N1 Al1A Rb1A 137.7(12) . . . 2_666 ?
C2 C3 C4 N2 -1.8(8) . . . . ?
C2 C3 C4 C5 178.3(5) . . . . ?
C4 N2 C18 C19 -91.1(4) . . . . ?
C4 N2 C18 C23 93.8(4) . . . . ?
C4 N2 C18 Rb1 -179.0(3) . . . 2_666 ?
C4 N2 C18 Rb1A -169.5(6) . . . 2_666 ?
C4 N2 Al1 N1 4.2(4) . . . . ?
C4 N2 Al1 Rb1 178.7(3) . . . 2_666 ?
C4 N2 Al1 Rb1 129.6(7) . . . . ?
C4 N2 Al1A N1 -35.4(18) . . . . ?
C4 N2 Al1A Rb1A 167.3(6) . . . 2_666 ?
C4 N2 Al1A Rb1A -124.4(8) . . . . ?
C6 N1 C2 C1 7.2(7) . . . . ?
C6 N1 C2 C3 -175.4(4) . . . . ?
C6 N1 Al1 N2 174.3(3) . . . . ?
C6 N1 Al1 Rb1 3.8(3) . . . . ?
C6 N1 Al1A N2 -170.6(8) . . . . ?
C6 N1 Al1A Rb1A -66.8(18) . . . 2_666 ?
C6 N1 Al1A Rb1A -24.7(13) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 C7 C8 Rb1 66.8(3) . . . . ?
C6 C7 C8 Rb1A 75.7(6) . . . . ?
C6 C7 C12 C13 -113.6(5) . . . . ?
C6 C7 C12 C14 122.8(4) . . . . ?
C6 C11 C15 C16 112.7(5) . . . . ?
C6 C11 C15 C17 -124.4(5) . . . . ?
C7 C6 C11 C10 -2.7(5) . . . . ?
C7 C6 C11 C15 179.4(3) . . . . ?
C7 C6 C11 Rb1 -69.6(3) . . . . ?
C7 C6 C11 Rb1A -66.7(4) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C7 C8 C9 Rb1 68.5(3) . . . . ?
C7 C8 C9 Rb1A 71.7(4) . . . . ?
C8 C7 C12 C13 66.3(5) . . . . ?
C8 C7 C12 C14 -57.4(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C10 Rb1 70.5(4) . . . . ?
C8 C9 C10 Rb1A 65.2(5) . . . . ?
C9 C10 C11 C6 1.5(6) . . . . ?
C9 C10 C11 C15 179.5(4) . . . . ?
C9 C10 C11 Rb1 69.7(4) . . . . ?
C9 C10 C11 Rb1A 61.6(6) . . . . ?
C10 C11 C15 C16 -65.2(6) . . . . ?
C10 C11 C15 C17 57.7(6) . . . . ?
C11 C6 C7 C8 2.1(5) . . . . ?
C11 C6 C7 C12 -178.0(3) . . . . ?
C11 C6 C7 Rb1 68.6(3) . . . . ?
C11 C6 C7 Rb1A 74.3(5) . . . . ?
C12 C7 C8 C9 179.8(4) . . . . ?
C12 C7 C8 Rb1 -113.1(3) . . . . ?
C12 C7 C8 Rb1A -104.2(6) . . . . ?
C18 N2 C4 C3 176.4(4) . . . . ?
C18 N2 C4 C5 -3.8(6) . . . . ?
C18 N2 Al1 N1 -173.4(3) . . . . ?
C18 N2 Al1 Rb1 -48.0(9) . . . . ?
C18 N2 Al1 Rb1 1.1(3) . . . 2_666 ?
C18 N2 Al1A N1 171.1(8) . . . . ?
C18 N2 Al1A Rb1A 13.8(7) . . . 2_666 ?
C18 N2 Al1A Rb1A 82.1(13) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C18 C19 C20 Rb1 67.7(3) . . . 2_666 ?
C18 C19 C20 Rb1A 76.8(6) . . . 2_666 ?
C18 C19 C24 C25 -116.9(4) . . . . ?
C18 C19 C24 C26 117.8(4) . . . . ?
C18 C23 C27 C28 112.9(5) . . . . ?
C18 C23 C27 C29 -123.1(4) . . . . ?
C19 C18 C23 C22 -2.1(5) . . . . ?
C19 C18 C23 C27 179.6(4) . . . . ?
C19 C18 C23 Rb1 -68.8(3) . . . 2_666 ?
C19 C18 C23 Rb1A -64.8(4) . . . 2_666 ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C20 C21 Rb1 68.4(4) . . . 2_666 ?
C19 C20 C21 Rb1A 72.8(4) . . . 2_666 ?
C19 C24 C25 Rb1A 19.7(4) . . . 2_666 ?
C20 C19 C24 C25 61.0(5) . . . . ?
C20 C19 C24 C26 -64.3(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 Rb1 70.3(4) . . . 2_666 ?
C20 C21 C22 Rb1A 65.9(5) . . . 2_666 ?
C21 C22 C23 C18 1.5(6) . . . . ?
C21 C22 C23 C27 179.9(4) . . . . ?
C21 C22 C23 Rb1 69.2(4) . . . 2_666 ?
C21 C22 C23 Rb1A 61.1(6) . . . 2_666 ?
C22 C23 C27 C28 -65.4(6) . . . . ?
C22 C23 C27 C29 58.6(6) . . . . ?
C23 C18 C19 C20 1.2(5) . . . . ?
C23 C18 C19 C24 179.1(4) . . . . ?
C23 C18 C19 Rb1 68.5(3) . . . 2_666 ?
C23 C18 C19 Rb1A 73.2(4) . . . 2_666 ?
C24 C19 C20 C21 -177.6(4) . . . . ?
C24 C19 C20 Rb1 -110.2(3) . . . 2_666 ?
C24 C19 C20 Rb1A -101.1(6) . . . 2_666 ?
C26 C24 C25 Rb1A 144.2(4) . . . 2_666 ?
Rb1 C6 C7 C8 -66.5(3) . . . . ?
Rb1 C6 C7 C12 113.4(3) . . . . ?
Rb1 C6 C11 C10 66.9(3) . . . . ?
Rb1 C6 C11 C15 -111.0(4) . . . . ?
Rb1 C7 C8 C9 -67.1(4) . . . . ?
Rb1 C7 C12 C13 -22.7(5) . . . . ?
Rb1 C7 C12 C14 -146.3(3) . . . . ?
Rb1 C8 C9 C10 -69.4(4) . . . . ?
Rb1 C9 C10 C11 -70.2(4) . . . . ?
Rb1 C10 C11 C6 -68.2(3) . . . . ?
Rb1 C10 C11 C15 109.8(3) . . . . ?
Rb1 C11 C15 C16 22.0(5) . . . . ?
Rb1 C11 C15 C17 144.9(4) . . . . ?
Rb1 C18 C19 C20 -67.3(3) 2_666 . . . ?
Rb1 C18 C19 C24 110.5(4) 2_666 . . . ?
Rb1 C18 C23 C22 66.7(3) 2_666 . . . ?
Rb1 C18 C23 C27 -111.6(4) 2_666 . . . ?
Rb1 C19 C20 C21 -67.3(4) 2_666 . . . ?
Rb1 C19 C24 C25 -26.9(5) 2_666 . . . ?
Rb1 C19 C24 C26 -152.2(3) 2_666 . . . ?
Rb1 C20 C21 C22 -69.4(4) 2_666 . . . ?
Rb1 C21 C22 C23 -70.3(4) 2_666 . . . ?
Rb1 C22 C23 C18 -67.7(3) 2_666 . . . ?
Rb1 C22 C23 C27 110.7(4) 2_666 . . . ?
Rb1 C23 C27 C28 22.1(5) 2_666 . . . ?
Rb1 C23 C27 C29 146.1(4) 2_666 . . . ?
Al1 N1 C2 C1 -172.1(5) . . . . ?
Al1 N1 C2 C3 5.3(6) . . . . ?
Al1 N1 C6 C7 84.5(4) . . . . ?
Al1 N1 C6 C11 -90.5(3) . . . . ?
Al1 N1 C6 Rb1 -4.3(3) . . . . ?
Al1 N2 C4 C3 -1.1(6) . . . . ?
Al1 N2 C4 C5 178.8(4) . . . . ?
Al1 N2 C18 C19 86.7(4) . . . . ?
Al1 N2 C18 C23 -88.4(4) . . . . ?
Al1 N2 C18 Rb1 -1.3(3) . . . 2_666 ?
Rb1A C6 C7 C8 -72.2(5) . . . . ?
Rb1A C6 C7 C12 107.7(5) . . . . ?
Rb1A C6 C11 C10 64.0(4) . . . . ?
Rb1A C6 C11 C15 -113.9(4) . . . . ?
Rb1A C7 C8 C9 -76.1(6) . . . . ?
Rb1A C7 C12 C13 -19.5(5) . . . . ?
Rb1A C7 C12 C14 -143.2(4) . . . . ?
Rb1A C8 C9 C10 -72.6(5) . . . . ?
Rb1A C9 C10 C11 -64.9(5) . . . . ?
Rb1A C10 C11 C6 -60.1(5) . . . . ?
Rb1A C10 C11 C15 117.8(5) . . . . ?
Rb1A C11 C15 C16 28.1(6) . . . . ?
Rb1A C11 C15 C17 151.0(5) . . . . ?
Rb1A C18 C19 C20 -72.0(4) 2_666 . . . ?
Rb1A C18 C19 C24 105.9(5) 2_666 . . . ?
Rb1A C18 C23 C22 62.7(4) 2_666 . . . ?
Rb1A C18 C23 C27 -115.6(5) 2_666 . . . ?
Rb1A C19 C20 C21 -76.5(6) 2_666 . . . ?
Rb1A C19 C24 C25 -22.5(5) 2_666 . . . ?
Rb1A C19 C24 C26 -147.8(4) 2_666 . . . ?
Rb1A C20 C21 C22 -73.8(5) 2_666 . . . ?
Rb1A C21 C22 C23 -65.9(5) 2_666 . . . ?
Rb1A C22 C23 C18 -59.5(6) 2_666 . . . ?
Rb1A C22 C23 C27 118.8(6) 2_666 . . . ?
Rb1A C23 C27 C28 26.9(6) 2_666 . . . ?
Rb1A C23 C27 C29 151.0(5) 2_666 . . . ?
Al1A N1 C2 C1 162.0(12) . . . . ?
Al1A N1 C2 C3 -20.7(13) . . . . ?
Al1A N1 C6 C7 108.7(12) . . . . ?
Al1A N1 C6 C11 -66.2(13) . . . . ?
Al1A N1 C6 Rb1A 29.4(17) . . . . ?
Al1A N2 C4 C3 24.7(13) . . . . ?
Al1A N2 C4 C5 -155.5(12) . . . . ?
Al1A N2 C18 C19 62.4(13) . . . . ?
Al1A N2 C18 C23 -112.6(13) . . . . ?
Al1A N2 C18 Rb1A -15.9(9) . . . 2_666 ?
C30A C35A C34A C33A 0.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C33A C32A C31A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C36A C30A C35A C34A 178(3) . . . . ?
C36A C30A C31A C32A -179(2) . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C43A C37A C42A C41A -176.9(18) . . . . ?
C43A C37A C38A C39A 176.9(18) . . . . ?
C44A C49A C48A C47A 0.0 . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C50A C44A C49A C48A 177(2) . . . . ?
C50A C44A C45A C46A -177(2) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C57A C51A C52A C53A -177(4) . . . . ?
C57A C51A C56A C55A 177(3) . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C36 C30 C35 C34 -175(2) . . . . ?
C36 C30 C31 C32 175.4(19) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C43 C37 C42 C41 169(7) . . . . ?
C43 C37 C38 C39 -169(7) . . . . ?
C44 C49 C48 C47 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C50 C44 C49 C48 -176(2) . . . . ?
C50 C44 C45 C46 176(2) . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 179(3) . . . . ?
C57 C51 C52 C53 -179(3) . . . . ?

_olex2_date_sample_data_collection 2021-03-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.905
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_hasj220328b
_database_code_depnum_ccdc_archive 'CCDC 2182255'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H66 Al N4 Na O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C41 H71 Al N4 Na O1.50'
_chemical_formula_weight         693.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H71AlN4NaO1.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4823(3)
_cell_length_b                   20.6133(3)
_cell_length_c                   21.7946(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.3945(17)
_cell_angle_gamma                90
_cell_volume                     8789.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45194
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.5700
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1036
1 -2 0 0.2123
-5 12 6 0.1451
0 0 1 0.1241
-14 -2 4 0.0950
14 -2 -4 0.1342
13 3 -3 0.1383
-6 12 4 0.1616
1 -13 -2 0.2316
6 0 9 0.1051
1 10 9 0.1080
-7 9 -4 0.1640
10 1 5 0.1053
10 -6 2 0.1384
0 2 1 0.1210
4 10 6 0.1185
-1 1 0 0.1577
14 2 -7 0.1321
2 13 0 0.1605
-10 -7 9 0.1603
-1 11 -7 0.1692
4 -2 -14 0.1111
-1 0 -1 0.0939
-12 -1 -2 0.0824
-9 6 12 0.1316
-13 -3 9 0.1219
2 0 12 0.1086
13 -2 -8 0.1399

_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.203
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4950 -0.0011 -1.4971 0.0185 0.1022 -0.0220
0.5104 -1.9956 0.4908 -0.0023 -0.0717 -0.1464
-5.0218 11.7320 6.1984 -0.0280 -0.2227 0.9745
-0.4950 0.0011 1.4971 -0.0185 -0.1022 0.0220
-13.6435 -1.8525 3.7269 -0.9861 0.0254 0.1640
13.7203 -1.8824 -4.3128 0.9009 -0.0235 -0.4334
13.3919 3.0087 -3.4786 0.9968 -0.0256 -0.0757
-6.0635 11.9963 3.5901 -0.1275 0.0044 0.9918
0.9419 -13.2029 -2.2681 -0.2551 0.0054 -0.9669
6.4645 -0.1068 8.7124 0.5659 -0.8222 -0.0610
1.0862 9.5534 8.5079 0.3917 -0.5705 0.7219
-7.4998 8.6509 -3.8322 -0.3923 0.5687 0.7230
9.8288 1.0055 4.9758 0.7913 -0.6063 -0.0784
10.3283 -5.6463 2.4148 0.6483 -0.4960 -0.5777
-0.0047 1.9985 1.0029 0.0562 -0.0545 0.1491
3.8190 10.1406 6.0264 0.5741 -0.4409 0.6900
-1.0048 0.9968 0.0064 -0.0502 0.0348 0.0897
13.8341 1.5194 -6.5126 0.9603 0.1789 -0.2141
1.8127 13.2180 0.2869 0.4319 0.0793 0.8984
-10.3687 -7.1751 9.4905 -0.8024 -0.5519 -0.2269
-0.8239 10.6179 -7.4586 0.0933 0.7054 0.7026
4.4554 -1.7266 -13.9642 0.1226 0.9386 -0.3225
-0.5057 -0.0029 -1.4937 -0.0539 0.1262 -0.0027
-11.7660 -0.7836 -1.9505 -0.8917 0.4248 0.1564
-8.9984 5.7670 11.8960 -0.3843 -0.6266 0.6780
-12.9644 -3.0070 9.0079 -0.9021 -0.4066 0.1129
2.0445 0.0198 11.9565 0.2863 -0.9614 0.0601
13.4908 -1.9829 -7.5291 0.8449 0.2263 -0.4625

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.571
_diffrn_reflns_theta_min         3.091
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -67.00   1.00    4.00    --  -41.69 -38.00  30.00   27
  2  ω    -49.00 -22.00   1.00    4.00    --  -41.69 -57.00 -30.00   27
  3  ω    -43.00 -16.00   1.00    4.00    --  -41.69 -57.00   0.00   27
  4  ω    -75.00  -8.00   1.00    4.00    --  -41.69 125.00-120.00   67
  5  ω    -67.00 -19.00   1.00    4.00    --  -41.69 -38.00 -30.00   48
  6  ω   -114.00 -21.00   1.00    4.00    --  -41.69 -57.00 -60.00   93
  7  ω     44.00  71.00   1.00    4.00    --   41.69  57.00   0.00   27
  8  ω     33.00  96.00   1.00    4.00    --   41.69-125.00-180.00   63
  9  ω    -33.00  65.00   1.00    4.00    --   41.69 -38.00 150.00   98
 10  ω     31.00  66.00   1.00    4.00    --   41.69  38.00   0.00   35
 11  ω     26.00 107.00   1.00   16.00    --  107.95 -94.00-120.00   81
 12  ω     79.00 105.00   1.00   16.00    --  107.95  61.00  30.00   26
 13  ω    119.00 178.00   1.00   16.00    --  107.95  61.00  30.00   59
 14  ω     79.00 105.00   1.00   16.00    --  107.95  61.00   0.00   26
 15  ω     82.00 109.00   1.00   16.00    --  107.95  45.00   0.00   27
 16  ω    153.00 178.00   1.00   16.00    --  107.95  30.00   0.00   25
 17  ω    136.00 168.00   1.00   16.00    --  107.95  61.00  60.00   32
 18  ω     41.00 107.00   1.00   16.00    --  107.95 -94.00 -30.00   66
 19  ω     83.00 110.00   1.00   16.00    --  107.95  45.00 -30.00   27
 20  ω     82.00 110.00   1.00   16.00    --  107.95  45.00  30.00   28
 21  ω     83.00 108.00   1.00   16.00    --  107.95  45.00  90.00   25
 22  ω     82.00 110.00   1.00   16.00    --  107.95  45.00  60.00   28
 23  ω     80.00 107.00   1.00   16.00    --  107.95  30.00   0.00   27
 24  ω    106.00 134.00   1.00   16.00    --  107.95 111.00 150.00   28
 25  ω    141.00 168.00   1.00   16.00    --  107.95 111.00 150.00   27
 26  ω     57.00 128.00   1.00   16.00    --  107.95 -30.00   0.00   71
 27  ω     83.00 109.00   1.00   16.00    --  107.95  45.00 120.00   26
 28  ω     81.00 119.00   1.00   16.00    --  107.95  61.00 -60.00   38
 29  ω     82.00 110.00   1.00   16.00    --  107.95  30.00  30.00   28
 30  ω     80.00 107.00   1.00   16.00    --  107.95  30.00 120.00   27
 31  ω     79.00 105.00   1.00   16.00    --  107.95  61.00  90.00   26
 32  ω     84.00 111.00   1.00   16.00    --  107.95  30.00  60.00   27
 33  ω    137.00 176.00   1.00   16.00    --  107.95  61.00 -30.00   39
 34  ω    113.00 138.00   1.00   16.00    --  107.95  30.00 120.00   25
 35  ω     79.00 106.00   1.00   16.00    --  107.95  61.00 -30.00   27
 36  ω    123.00 178.00   1.00   16.00    --  107.95  61.00 -60.00   55
 37  ω     80.00 107.00   1.00   16.00    --  107.95  61.00 120.00   27
 38  ω     39.00 104.00   1.00   16.00    --  107.95-111.00-180.00   65
 39  ω     79.00 105.00   1.00   16.00    --  107.95  61.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0723731000
_diffrn_orient_matrix_UB_12      0.0225027000
_diffrn_orient_matrix_UB_13      0.0115315000
_diffrn_orient_matrix_UB_21      -0.0241899000
_diffrn_orient_matrix_UB_22      0.0109703000
_diffrn_orient_matrix_UB_23      -0.0762885000
_diffrn_orient_matrix_UB_31      -0.0193421000
_diffrn_orient_matrix_UB_32      0.0704431000
_diffrn_orient_matrix_UB_33      0.0082147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15751
_reflns_number_total             17734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17734
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+2.8986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-C81 \\sim C82A-C81A \\sim C80-C79 \\sim C80A-C79A
 with sigma of 0.02
 O3-C81 \\sim O3A-C81A \\sim O3A-C79A \\sim O3-C79
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A \\sim C37-C36 \\sim C36A-C37A
 with sigma of 0.02
 O1-C36 \\sim O1A-C36A \\sim O1-C38 \\sim O1A-C38A
 with sigma of 0.02
 Na1-O1 \\sim Na1-O1A
 with sigma of 0.02
 C37A-O1A \\sim O1A-C39A \\sim C37-O1 \\sim O1-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim O3A \\sim C79A \\sim C81A
\\sim C82A \\sim C80A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
O1 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim O1A \\sim C38A \\sim C36A
\\sim C39A \\sim C37A: within 4A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 4A
4. Others
 Sof(O3A)=Sof(C79A)=Sof(H79c)=Sof(H79d)=Sof(C81A)=Sof(H81c)=Sof(H81d)=
 Sof(C82A)=Sof(H82d)=Sof(H82e)=Sof(H82f)=Sof(C80A)=Sof(H80d)=Sof(H80e)=
 Sof(H80f)=1-FVAR(1)
 Sof(O3)=Sof(C79)=Sof(H79a)=Sof(H79b)=Sof(C80)=Sof(H80a)=Sof(H80b)=Sof(H80c)=
 Sof(C81)=Sof(H81a)=Sof(H81b)=Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=FVAR(1)
 Sof(H40c)=Sof(H40d)=Sof(H40e)=Sof(H44d)=Sof(H44e)=1-FVAR(2)
 Sof(H40a)=Sof(H40b)=Sof(H44a)=Sof(H44b)=Sof(H44c)=FVAR(2)
 Sof(O1A)=Sof(C38A)=Sof(H38c)=Sof(H38d)=Sof(C36A)=Sof(H36c)=Sof(H36d)=
 Sof(C39A)=Sof(H39d)=Sof(H39e)=Sof(H39f)=Sof(C37A)=Sof(H37d)=Sof(H37e)=
 Sof(H37f)=1-FVAR(3)
 Sof(O1)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=
 Sof(C38)=Sof(H38a)=Sof(H38b)=Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(H39c)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C51(H51), C54(H54), C63(H63), C66(H66)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C33(H33a,H33b), C36(H36a,H36b), C38(H38a,H38b), C38A(H38c,
 H38d), C36A(H36c,H36d), C71(H71a,H71b), C72(H72a,H72b), C75(H75a,H75b),
 C77(H77a,H77b), C79(H79a,H79b), C81(H81a,H81b), C79A(H79c,H79d), C81A(H81c,
 H81d)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C42(H42),
 C47(H47), C48(H48), C49(H49), C59(H59), C60(H60), C61(H61)
5.d X=CH2 refined with riding coordinates:
 C1(H1a,H1b), C40(H40a,H40b), C44(H44d,H44e)
5.e Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,
 H28b,H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c),
 C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C39(H39a,H39b,
 H39c), C39A(H39d,H39e,H39f), C37A(H37d,H37e,H37f), C40(H40c,H40d,H40e),
 C44(H44a,H44b,H44c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C55(H55a,H55b,
 H55c), C56(H56a,H56b,H56c), C64(H64a,H64b,H64c), C65(H65a,H65b,H65c), C67(H67a,
 H67b,H67c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c), C70(H70a,H70b,H70c),
 C73(H73a,H73b,H73c), C74(H74a,H74b,H74c), C76(H76a,H76b,H76c), C78(H78a,H78b,
 H78c), C80(H80a,H80b,H80c), C82(H82a,H82b,H82c), C82A(H82d,H82e,H82f),
 C80A(H80d,H80e,H80f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.03728(2) 0.36628(2) 0.73407(2) 0.02276(8) Uani 1 1 d . . . . .
Na1 Na 0.09420(2) 0.44073(2) 0.74838(2) 0.02939(11) Uani 1 1 d D . . . .
N1 N -0.06299(5) 0.32994(5) 0.79888(5) 0.02064(19) Uani 1 1 d . . . . .
N2 N -0.10760(5) 0.32802(5) 0.65934(5) 0.0237(2) Uani 1 1 d . . . . .
N3 N 0.16581(6) 0.47600(6) 0.87030(6) 0.0320(2) Uani 1 1 d . . . . .
N4 N 0.11541(6) 0.55894(5) 0.74543(6) 0.0338(2) Uani 1 1 d . . . . .
C1 C -0.13063(7) 0.26306(6) 0.84075(7) 0.0301(3) Uani 1 1 d . . . . .
H1A H -0.102121 0.274599 0.885911 0.036 Uiso 1 1 calc R U . . .
H1B H -0.168146 0.234531 0.831628 0.036 Uiso 1 1 calc R U . . .
C2 C -0.11746(6) 0.28788(5) 0.78807(6) 0.0217(2) Uani 1 1 d . . . . .
C3 C -0.16114(6) 0.26930(6) 0.72066(6) 0.0238(2) Uani 1 1 d . . . . .
H3 H -0.197477 0.240838 0.716426 0.029 Uiso 1 1 calc R U . . .
C4 C -0.15799(6) 0.28682(6) 0.66102(6) 0.0237(2) Uani 1 1 d . . . . .
C5 C -0.20971(7) 0.26002(7) 0.59752(7) 0.0334(3) Uani 1 1 d . . . . .
H5A H -0.229945 0.295322 0.565261 0.050 Uiso 1 1 calc R U . . .
H5B H -0.245555 0.238120 0.606533 0.050 Uiso 1 1 calc R U . . .
H5C H -0.187910 0.228838 0.578650 0.050 Uiso 1 1 calc R U . . .
C6 C -0.02160(6) 0.34493(6) 0.86818(5) 0.0216(2) Uani 1 1 d . . . . .
C7 C -0.03907(6) 0.39762(6) 0.89886(6) 0.0227(2) Uani 1 1 d . . . . .
C8 C 0.00303(6) 0.41254(6) 0.96576(6) 0.0267(2) Uani 1 1 d . . . . .
H8 H -0.008303 0.448204 0.986802 0.032 Uiso 1 1 calc R U . . .
C9 C 0.06081(7) 0.37649(6) 1.00194(6) 0.0297(3) Uani 1 1 d . . . . .
H9 H 0.089191 0.387656 1.047250 0.036 Uiso 1 1 calc R U . . .
C10 C 0.07710(6) 0.32404(6) 0.97185(6) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.116850 0.299272 0.996864 0.036 Uiso 1 1 calc R U . . .
C11 C 0.03606(6) 0.30687(6) 0.90523(6) 0.0252(2) Uani 1 1 d . . . . .
C12 C -0.10259(6) 0.43823(6) 0.86142(6) 0.0259(2) Uani 1 1 d . . . . .
H12 H -0.131869 0.414214 0.819525 0.031 Uiso 1 1 calc R U . . .
C13 C -0.08410(7) 0.50371(6) 0.84021(7) 0.0332(3) Uani 1 1 d . . . . .
H13A H -0.052450 0.526918 0.880160 0.050 Uiso 1 1 calc R U . . .
H13B H -0.125687 0.529547 0.817736 0.050 Uiso 1 1 calc R U . . .
H13C H -0.062321 0.496553 0.809146 0.050 Uiso 1 1 calc R U . . .
C14 C -0.14456(7) 0.44827(7) 0.90292(7) 0.0336(3) Uani 1 1 d . . . . .
H14A H -0.152572 0.406273 0.919459 0.050 Uiso 1 1 calc R U . . .
H14B H -0.188495 0.468258 0.874588 0.050 Uiso 1 1 calc R U . . .
H14C H -0.119456 0.476716 0.941253 0.050 Uiso 1 1 calc R U . . .
C15 C 0.05492(7) 0.24810(6) 0.87452(6) 0.0311(3) Uani 1 1 d . . . . .
H15 H 0.015299 0.238060 0.831010 0.037 Uiso 1 1 calc R U . . .
C16 C 0.11667(8) 0.26286(8) 0.85880(9) 0.0456(4) Uani 1 1 d . . . . .
H16A H 0.156583 0.271956 0.900820 0.068 Uiso 1 1 calc R U . . .
H16B H 0.106706 0.300724 0.829069 0.068 Uiso 1 1 calc R U . . .
H16C H 0.126237 0.225336 0.836454 0.068 Uiso 1 1 calc R U . . .
C17 C 0.06854(7) 0.18835(7) 0.91970(7) 0.0374(3) Uani 1 1 d . . . . .
H17A H 0.077102 0.150809 0.896698 0.056 Uiso 1 1 calc R U . . .
H17B H 0.028646 0.179756 0.929413 0.056 Uiso 1 1 calc R U . . .
H17C H 0.108594 0.196174 0.961974 0.056 Uiso 1 1 calc R U . . .
C18 C -0.10486(6) 0.33677(6) 0.59531(6) 0.0265(2) Uani 1 1 d . . . . .
C19 C -0.13226(7) 0.39293(7) 0.55723(6) 0.0344(3) Uani 1 1 d . . . . .
C20 C -0.12980(8) 0.39864(8) 0.49406(7) 0.0443(4) Uani 1 1 d . . . . .
H20 H -0.149476 0.435603 0.466910 0.053 Uiso 1 1 calc R U . . .
C21 C -0.09938(8) 0.35164(8) 0.47071(7) 0.0447(4) Uani 1 1 d . . . . .
H21 H -0.098582 0.356227 0.427669 0.054 Uiso 1 1 calc R U . . .
C22 C -0.07024(8) 0.29821(8) 0.50956(7) 0.0396(3) Uani 1 1 d . . . . .
H22 H -0.048086 0.266750 0.493698 0.047 Uiso 1 1 calc R U . . .
C23 C -0.07268(7) 0.28942(7) 0.57192(6) 0.0313(3) Uani 1 1 d . . . . .
C24 C -0.16391(8) 0.44634(8) 0.58255(8) 0.0445(4) Uani 1 1 d . . . . .
H24 H -0.145850 0.442165 0.632641 0.053 Uiso 1 1 calc R U . . .
C25 C -0.14432(10) 0.51381(9) 0.56670(12) 0.0623(5) Uani 1 1 d . . . . .
H25A H -0.094657 0.516145 0.581471 0.093 Uiso 1 1 calc R U . . .
H25B H -0.158844 0.546790 0.590436 0.093 Uiso 1 1 calc R U . . .
H25C H -0.166932 0.521634 0.518058 0.093 Uiso 1 1 calc R U . . .
C26 C -0.24138(9) 0.44026(9) 0.55397(10) 0.0565(4) Uani 1 1 d . . . . .
H26A H -0.260053 0.439396 0.504655 0.085 Uiso 1 1 calc R U . . .
H26B H -0.260329 0.477427 0.568556 0.085 Uiso 1 1 calc R U . . .
H26C H -0.253635 0.400058 0.570309 0.085 Uiso 1 1 calc R U . . .
C27 C -0.03965(8) 0.22967(7) 0.61324(7) 0.0389(3) Uani 1 1 d . . . . .
H27 H -0.052261 0.228256 0.652546 0.047 Uiso 1 1 calc R U . . .
C28 C -0.06488(10) 0.16672(8) 0.57319(9) 0.0491(4) Uani 1 1 d . . . . .
H28A H -0.114397 0.162863 0.558752 0.074 Uiso 1 1 calc R U . . .
H28B H -0.042026 0.129602 0.601685 0.074 Uiso 1 1 calc R U . . .
H28C H -0.054355 0.167451 0.533517 0.074 Uiso 1 1 calc R U . . .
C29 C 0.03842(9) 0.23449(9) 0.64078(9) 0.0526(4) Uani 1 1 d . . . . .
H29A H 0.052187 0.235708 0.603169 0.079 Uiso 1 1 calc R U . . .
H29B H 0.059116 0.196678 0.669158 0.079 Uiso 1 1 calc R U . . .
H29C H 0.053849 0.274150 0.667622 0.079 Uiso 1 1 calc R U . . .
C30 C 0.11145(9) 0.47777(8) 0.89427(8) 0.0461(4) Uani 1 1 d . . . . .
H30A H 0.071820 0.500944 0.861522 0.069 Uiso 1 1 calc R U . . .
H30B H 0.127977 0.500194 0.937769 0.069 Uiso 1 1 calc R U . . .
H30C H 0.098145 0.433358 0.899573 0.069 Uiso 1 1 calc R U . . .
C31 C 0.22293(9) 0.43804(9) 0.91738(8) 0.0524(4) Uani 1 1 d . . . . .
H31A H 0.207517 0.393774 0.919920 0.079 Uiso 1 1 calc R U . . .
H31B H 0.239993 0.458114 0.962100 0.079 Uiso 1 1 calc R U . . .
H31C H 0.259618 0.436747 0.901731 0.079 Uiso 1 1 calc R U . . .
C32 C 0.19026(8) 0.54252(7) 0.86769(8) 0.0404(3) Uani 1 1 d . . . . .
H32A H 0.232048 0.540008 0.859186 0.048 Uiso 1 1 calc R U . . .
H32B H 0.202831 0.563380 0.912135 0.048 Uiso 1 1 calc R U . . .
C33 C 0.13809(8) 0.58473(7) 0.81389(8) 0.0424(3) Uani 1 1 d . . . . .
H33A H 0.097741 0.589960 0.824435 0.051 Uiso 1 1 calc R U . . .
H33B H 0.158125 0.628276 0.815465 0.051 Uiso 1 1 calc R U . . .
C34 C 0.05581(8) 0.59536(8) 0.70001(9) 0.0486(4) Uani 1 1 d . . . . .
H34A H 0.040855 0.578339 0.654145 0.073 Uiso 1 1 calc R U . . .
H34B H 0.067913 0.641267 0.700647 0.073 Uiso 1 1 calc R U . . .
H34C H 0.018684 0.590892 0.714794 0.073 Uiso 1 1 calc R U . . .
C35 C 0.16989(8) 0.56609(8) 0.72128(9) 0.0446(3) Uani 1 1 d . . . . .
H35A H 0.210073 0.541091 0.750354 0.067 Uiso 1 1 calc R U . . .
H35B H 0.182272 0.611977 0.722484 0.067 Uiso 1 1 calc R U . . .
H35C H 0.153506 0.549950 0.674952 0.067 Uiso 1 1 calc R U . . .
O1 O 0.14113(8) 0.39901(9) 0.67396(8) 0.0374(4) Uani 0.898(3) 1 d D U P A 1
C36 C 0.11111(11) 0.40123(10) 0.60166(9) 0.0481(5) Uani 0.898(3) 1 d D U P A 1
H36A H 0.098930 0.356845 0.583236 0.058 Uiso 0.898(3) 1 calc R U P A 1
H36B H 0.144307 0.419386 0.585507 0.058 Uiso 0.898(3) 1 calc R U P A 1
C37 C 0.04908(11) 0.44231(11) 0.57827(10) 0.0568(6) Uani 0.898(3) 1 d D U P A 1
H37A H 0.028328 0.443843 0.528921 0.085 Uiso 0.898(3) 1 calc R U P A 1
H37B H 0.061539 0.486304 0.596201 0.085 Uiso 0.898(3) 1 calc R U P A 1
H37C H 0.016323 0.423973 0.594194 0.085 Uiso 0.898(3) 1 calc R U P A 1
C38 C 0.20058(15) 0.35879(18) 0.69667(19) 0.0486(6) Uani 0.898(3) 1 d D U P A 1
H38A H 0.234162 0.376543 0.680803 0.058 Uiso 0.898(3) 1 calc R U P A 1
H38B H 0.188038 0.314459 0.678189 0.058 Uiso 0.898(3) 1 calc R U P A 1
C39 C 0.23058(9) 0.35660(11) 0.77036(10) 0.0516(5) Uani 0.898(3) 1 d D U P A 1
H39A H 0.271250 0.328848 0.786408 0.077 Uiso 0.898(3) 1 calc R U P A 1
H39B H 0.197096 0.338951 0.785704 0.077 Uiso 0.898(3) 1 calc R U P A 1
H39C H 0.243489 0.400530 0.788307 0.077 Uiso 0.898(3) 1 calc R U P A 1
O1A O 0.1273(9) 0.3897(9) 0.6703(7) 0.049(3) Uani 0.102(3) 1 d D U P A 2
C38A C 0.1942(13) 0.3670(15) 0.6850(17) 0.044(3) Uani 0.102(3) 1 d D U P A 2
H38C H 0.226868 0.402465 0.706882 0.052 Uiso 0.102(3) 1 calc R U P A 2
H38D H 0.197365 0.356681 0.642050 0.052 Uiso 0.102(3) 1 calc R U P A 2
C36A C 0.0727(7) 0.3932(7) 0.6041(6) 0.037(2) Uani 0.102(3) 1 d D U P A 2
H36C H 0.030394 0.407460 0.607779 0.044 Uiso 0.102(3) 1 calc R U P A 2
H36D H 0.064391 0.349433 0.583523 0.044 Uiso 0.102(3) 1 calc R U P A 2
C39A C 0.2155(10) 0.3091(9) 0.7290(10) 0.069(4) Uani 0.102(3) 1 d D U P A 2
H39D H 0.263454 0.299272 0.739628 0.103 Uiso 0.102(3) 1 calc R U P A 2
H39E H 0.186932 0.272001 0.705678 0.103 Uiso 0.102(3) 1 calc R U P A 2
H39F H 0.210078 0.317617 0.770765 0.103 Uiso 0.102(3) 1 calc R U P A 2
C37A C 0.0885(7) 0.4389(6) 0.5595(6) 0.036(3) Uani 0.102(3) 1 d D U P A 2
H37D H 0.057446 0.430704 0.512442 0.054 Uiso 0.102(3) 1 calc R U P A 2
H37E H 0.135806 0.432544 0.565336 0.054 Uiso 0.102(3) 1 calc R U P A 2
H37F H 0.082554 0.483653 0.571405 0.054 Uiso 0.102(3) 1 calc R U P A 2
Al2 Al 0.47265(2) 0.39033(2) 0.74926(2) 0.02211(8) Uani 1 1 d . . . . .
Na2 Na 0.59561(2) 0.31000(2) 0.75347(2) 0.02541(10) Uani 1 1 d . . . . .
O2 O 0.64938(5) 0.35768(5) 0.69126(5) 0.0332(2) Uani 1 1 d . . . . .
N5 N 0.40066(5) 0.43192(5) 0.67875(5) 0.01997(18) Uani 1 1 d . . . . .
N6 N 0.45223(5) 0.42281(5) 0.81932(5) 0.02145(19) Uani 1 1 d . . . . .
N7 N 0.67390(5) 0.26915(5) 0.86686(5) 0.0269(2) Uani 1 1 d . . . . .
N8 N 0.61014(5) 0.19169(5) 0.73812(5) 0.0285(2) Uani 1 1 d . . . . .
C40 C 0.29241(6) 0.49110(7) 0.62633(6) 0.0295(3) Uani 1 1 d . . . . .
H40C H 0.308744 0.523820 0.603838 0.044 Uiso 0.461(15) 1 calc R U P B 2
H40D H 0.258332 0.510586 0.639770 0.044 Uiso 0.461(15) 1 calc R U P B 2
H40E H 0.271619 0.454994 0.595330 0.044 Uiso 0.461(15) 1 calc R U P B 2
H40A H 0.290327 0.482361 0.582720 0.035 Uiso 0.539(15) 1 calc R U P B 1
H40B H 0.257137 0.515450 0.631119 0.035 Uiso 0.539(15) 1 calc R U P B 1
C41 C 0.34831(6) 0.46772(5) 0.68441(6) 0.0216(2) Uani 1 1 d . . . . .
C42 C 0.35039(6) 0.48211(6) 0.74862(6) 0.0229(2) Uani 1 1 d . . . . .
H42 H 0.313780 0.508123 0.748380 0.027 Uiso 1 1 calc R U . . .
C43 C 0.39824(6) 0.46379(5) 0.81237(6) 0.0223(2) Uani 1 1 d . . . . .
C44 C 0.39105(7) 0.48820(6) 0.87125(6) 0.0288(3) Uani 1 1 d . . . . .
H44A H 0.351087 0.516772 0.857220 0.043 Uiso 0.539(15) 1 calc R U P B 1
H44B H 0.432142 0.512623 0.899279 0.043 Uiso 0.539(15) 1 calc R U P B 1
H44C H 0.385040 0.451776 0.897189 0.043 Uiso 0.539(15) 1 calc R U P B 1
H44D H 0.423269 0.476297 0.914971 0.035 Uiso 0.461(15) 1 calc R U P B 2
H44E H 0.354101 0.516163 0.866244 0.035 Uiso 0.461(15) 1 calc R U P B 2
C45 C 0.39652(5) 0.42420(5) 0.61171(5) 0.0205(2) Uani 1 1 d . . . . .
C46 C 0.42470(6) 0.47212(6) 0.58443(6) 0.0228(2) Uani 1 1 d . . . . .
C47 C 0.42224(6) 0.46266(6) 0.52006(6) 0.0279(2) Uani 1 1 d . . . . .
H47 H 0.441471 0.494425 0.501442 0.033 Uiso 1 1 calc R U . . .
C48 C 0.39240(7) 0.40802(7) 0.48291(6) 0.0313(3) Uani 1 1 d . . . . .
H48 H 0.391434 0.402296 0.439277 0.038 Uiso 1 1 calc R U . . .
C49 C 0.36397(6) 0.36174(6) 0.50934(6) 0.0292(3) Uani 1 1 d . . . . .
H49 H 0.343270 0.324345 0.483472 0.035 Uiso 1 1 calc R U . . .
C50 C 0.36517(6) 0.36906(6) 0.57359(6) 0.0238(2) Uani 1 1 d . . . . .
C51 C 0.45873(6) 0.53215(6) 0.62447(6) 0.0271(2) Uani 1 1 d . . . . .
H51 H 0.441294 0.538392 0.660100 0.033 Uiso 1 1 calc R U . . .
C52 C 0.53617(7) 0.52235(7) 0.65969(8) 0.0383(3) Uani 1 1 d . . . . .
H52A H 0.554629 0.516224 0.625803 0.058 Uiso 1 1 calc R U . . .
H52B H 0.546173 0.483960 0.688715 0.058 Uiso 1 1 calc R U . . .
H52C H 0.557303 0.560599 0.687096 0.058 Uiso 1 1 calc R U . . .
C53 C 0.44234(8) 0.59354(7) 0.58139(8) 0.0369(3) Uani 1 1 d . . . . .
H53A H 0.461812 0.631290 0.610332 0.055 Uiso 1 1 calc R U . . .
H53B H 0.392664 0.598633 0.558003 0.055 Uiso 1 1 calc R U . . .
H53C H 0.462040 0.590082 0.548195 0.055 Uiso 1 1 calc R U . . .
C54 C 0.33286(6) 0.31716(6) 0.60049(6) 0.0281(2) Uani 1 1 d . . . . .
H54 H 0.333803 0.333124 0.644199 0.034 Uiso 1 1 calc R U . . .
C55 C 0.37454(8) 0.25432(7) 0.61487(8) 0.0395(3) Uani 1 1 d . . . . .
H55A H 0.355601 0.222917 0.636329 0.059 Uiso 1 1 calc R U . . .
H55B H 0.422199 0.263559 0.644997 0.059 Uiso 1 1 calc R U . . .
H55C H 0.372482 0.236268 0.572472 0.059 Uiso 1 1 calc R U . . .
C56 C 0.25835(7) 0.30532(7) 0.55290(8) 0.0399(3) Uani 1 1 d . . . . .
H56A H 0.256040 0.286688 0.510647 0.060 Uiso 1 1 calc R U . . .
H56B H 0.233376 0.346531 0.543544 0.060 Uiso 1 1 calc R U . . .
H56C H 0.237742 0.275149 0.573928 0.060 Uiso 1 1 calc R U . . .
C57 C 0.49869(6) 0.40678(6) 0.88683(6) 0.0234(2) Uani 1 1 d . . . . .
C58 C 0.55853(7) 0.44356(6) 0.91924(6) 0.0280(3) Uani 1 1 d . . . . .
C59 C 0.60492(7) 0.42522(7) 0.98376(6) 0.0343(3) Uani 1 1 d . . . . .
H59 H 0.645835 0.449387 1.005772 0.041 Uiso 1 1 calc R U . . .
C60 C 0.59218(8) 0.37254(7) 1.01595(6) 0.0362(3) Uani 1 1 d . . . . .
H60 H 0.624273 0.360537 1.059693 0.043 Uiso 1 1 calc R U . . .
C61 C 0.53261(7) 0.33728(7) 0.98441(6) 0.0337(3) Uani 1 1 d . . . . .
H61 H 0.523957 0.301299 1.006994 0.040 Uiso 1 1 calc R U . . .
C62 C 0.48490(7) 0.35371(6) 0.91984(6) 0.0271(2) Uani 1 1 d . . . . .
C63 C 0.57390(7) 0.50241(7) 0.88620(7) 0.0357(3) Uani 1 1 d . . . . .
H63 H 0.533064 0.510549 0.843071 0.043 Uiso 1 1 calc R U . . .
C64 C 0.63489(9) 0.49013(8) 0.86868(9) 0.0489(4) Uani 1 1 d . . . . .
H64A H 0.641252 0.527542 0.844117 0.073 Uiso 1 1 calc R U . . .
H64B H 0.626310 0.451256 0.840477 0.073 Uiso 1 1 calc R U . . .
H64C H 0.676172 0.483733 0.910219 0.073 Uiso 1 1 calc R U . . .
C65 C 0.58551(8) 0.56312(7) 0.92993(8) 0.0438(4) Uani 1 1 d . . . . .
H65A H 0.626255 0.557134 0.972046 0.066 Uiso 1 1 calc R U . . .
H65B H 0.545668 0.570416 0.940078 0.066 Uiso 1 1 calc R U . . .
H65C H 0.592033 0.600695 0.905669 0.066 Uiso 1 1 calc R U . . .
C66 C 0.42005(7) 0.31403(6) 0.88630(7) 0.0321(3) Uani 1 1 d . . . . .
H66 H 0.388786 0.338465 0.845576 0.038 Uiso 1 1 calc R U . . .
C67 C 0.43491(9) 0.24872(8) 0.86261(10) 0.0503(4) Uani 1 1 d . . . . .
H67A H 0.466263 0.223950 0.901468 0.076 Uiso 1 1 calc R U . . .
H67B H 0.455908 0.255621 0.830859 0.076 Uiso 1 1 calc R U . . .
H67C H 0.392131 0.224549 0.840257 0.076 Uiso 1 1 calc R U . . .
C68 C 0.38284(9) 0.30464(8) 0.93200(9) 0.0482(4) Uani 1 1 d . . . . .
H68A H 0.338844 0.283298 0.906697 0.072 Uiso 1 1 calc R U . . .
H68B H 0.375044 0.346970 0.948063 0.072 Uiso 1 1 calc R U . . .
H68C H 0.410723 0.277623 0.970594 0.072 Uiso 1 1 calc R U . . .
C69 C 0.62932(7) 0.26988(7) 0.90276(7) 0.0358(3) Uani 1 1 d . . . . .
H69A H 0.617526 0.314787 0.908233 0.054 Uiso 1 1 calc R U . . .
H69B H 0.653137 0.249852 0.947182 0.054 Uiso 1 1 calc R U . . .
H69C H 0.587477 0.245474 0.876857 0.054 Uiso 1 1 calc R U . . .
C70 C 0.73547(7) 0.30692(7) 0.90532(7) 0.0382(3) Uani 1 1 d . . . . .
H70A H 0.764764 0.308155 0.880792 0.057 Uiso 1 1 calc R U . . .
H70B H 0.760370 0.286678 0.949455 0.057 Uiso 1 1 calc R U . . .
H70C H 0.722504 0.351226 0.911475 0.057 Uiso 1 1 calc R U . . .
C71 C 0.69319(7) 0.20218(6) 0.85897(7) 0.0325(3) Uani 1 1 d . . . . .
H71A H 0.708088 0.179580 0.902817 0.039 Uiso 1 1 calc R U . . .
H71B H 0.732574 0.203354 0.846508 0.039 Uiso 1 1 calc R U . . .
C72 C 0.63596(7) 0.16371(6) 0.80629(7) 0.0342(3) Uani 1 1 d . . . . .
H72A H 0.652505 0.119167 0.804795 0.041 Uiso 1 1 calc R U . . .
H72B H 0.597635 0.160476 0.820188 0.041 Uiso 1 1 calc R U . . .
C73 C 0.54925(8) 0.15545(7) 0.69400(9) 0.0433(3) Uani 1 1 d . . . . .
H73A H 0.513880 0.158968 0.711268 0.065 Uiso 1 1 calc R U . . .
H73B H 0.561236 0.109718 0.692934 0.065 Uiso 1 1 calc R U . . .
H73C H 0.531986 0.173464 0.648358 0.065 Uiso 1 1 calc R U . . .
C74 C 0.66175(7) 0.18711(7) 0.71075(7) 0.0375(3) Uani 1 1 d . . . . .
H74A H 0.642628 0.203362 0.664357 0.056 Uiso 1 1 calc R U . . .
H74B H 0.675506 0.141717 0.711227 0.056 Uiso 1 1 calc R U . . .
H74C H 0.701689 0.213180 0.738346 0.056 Uiso 1 1 calc R U . . .
C75 C 0.71623(7) 0.38719(7) 0.72243(8) 0.0404(3) Uani 1 1 d . . . . .
H75A H 0.744609 0.371667 0.699359 0.048 Uiso 1 1 calc R U . . .
H75B H 0.738510 0.373141 0.770061 0.048 Uiso 1 1 calc R U . . .
C76 C 0.71360(8) 0.45979(8) 0.71987(8) 0.0448(4) Uani 1 1 d . . . . .
H76A H 0.693506 0.474105 0.672793 0.067 Uiso 1 1 calc R U . . .
H76B H 0.759995 0.477258 0.742527 0.067 Uiso 1 1 calc R U . . .
H76C H 0.685560 0.475516 0.742626 0.067 Uiso 1 1 calc R U . . .
C77 C 0.62231(8) 0.35667(7) 0.61975(7) 0.0388(3) Uani 1 1 d . . . . .
H77A H 0.651837 0.330014 0.604846 0.047 Uiso 1 1 calc R U . . .
H77B H 0.620774 0.401278 0.602344 0.047 Uiso 1 1 calc R U . . .
C78 C 0.55151(8) 0.32857(7) 0.59285(7) 0.0379(3) Uani 1 1 d . . . . .
H78A H 0.532474 0.327509 0.543525 0.057 Uiso 1 1 calc R U . . .
H78B H 0.522439 0.355475 0.607343 0.057 Uiso 1 1 calc R U . . .
H78C H 0.553437 0.284384 0.610144 0.057 Uiso 1 1 calc R U . . .
O3 O 0.7697(6) 0.6249(5) 0.7714(4) 0.0542(14) Uani 0.593(4) 1 d D U P C 1
C79 C 0.7448(2) 0.6385(2) 0.7021(2) 0.0654(10) Uani 0.593(4) 1 d D U P C 1
H79A H 0.740483 0.685989 0.694980 0.078 Uiso 0.593(4) 1 calc R U P C 1
H79B H 0.698912 0.619013 0.678422 0.078 Uiso 0.593(4) 1 calc R U P C 1
C80 C 0.7920(4) 0.6118(4) 0.6730(5) 0.0614(14) Uani 0.593(4) 1 d D U P C 1
H80A H 0.777219 0.626855 0.626488 0.092 Uiso 0.593(4) 1 calc R U P C 1
H80B H 0.790877 0.564292 0.673763 0.092 Uiso 0.593(4) 1 calc R U P C 1
H80C H 0.838693 0.626880 0.699955 0.092 Uiso 0.593(4) 1 calc R U P C 1
C81 C 0.72510(16) 0.64342(16) 0.80092(16) 0.0543(9) Uani 0.593(4) 1 d D U P C 1
H81A H 0.681954 0.618522 0.780374 0.065 Uiso 0.593(4) 1 calc R U P C 1
H81B H 0.714089 0.690137 0.792847 0.065 Uiso 0.593(4) 1 calc R U P C 1
C82 C 0.7589(5) 0.6303(4) 0.8754(4) 0.063(2) Uani 0.593(4) 1 d D U P C 1
H82A H 0.770600 0.584232 0.883125 0.094 Uiso 0.593(4) 1 calc R U P C 1
H82B H 0.727432 0.641816 0.895945 0.094 Uiso 0.593(4) 1 calc R U P C 1
H82C H 0.800529 0.656483 0.895810 0.094 Uiso 0.593(4) 1 calc R U P C 1
O3A O 0.7671(8) 0.6305(6) 0.7809(6) 0.052(2) Uani 0.407(4) 1 d D U P C 2
C79A C 0.7766(2) 0.6678(2) 0.7310(3) 0.0551(12) Uani 0.407(4) 1 d D U P C 2
H79C H 0.821743 0.689370 0.750224 0.066 Uiso 0.407(4) 1 calc R U P C 2
H79D H 0.740717 0.701517 0.713291 0.066 Uiso 0.407(4) 1 calc R U P C 2
C81A C 0.7735(2) 0.66830(19) 0.8381(2) 0.0485(12) Uani 0.407(4) 1 d D U P C 2
H81C H 0.741616 0.705568 0.824081 0.058 Uiso 0.407(4) 1 calc R U P C 2
H81D H 0.820707 0.685074 0.861482 0.058 Uiso 0.407(4) 1 calc R U P C 2
C82A C 0.7567(6) 0.6245(7) 0.8835(7) 0.052(3) Uani 0.407(4) 1 d D U P C 2
H82D H 0.708183 0.612712 0.861874 0.078 Uiso 0.407(4) 1 calc R U P C 2
H82E H 0.766036 0.646837 0.926082 0.078 Uiso 0.407(4) 1 calc R U P C 2
H82F H 0.784668 0.585201 0.892273 0.078 Uiso 0.407(4) 1 calc R U P C 2
C80A C 0.7723(6) 0.6227(6) 0.6763(6) 0.076(3) Uani 0.407(4) 1 d D U P C 2
H80D H 0.776645 0.647255 0.639779 0.114 Uiso 0.407(4) 1 calc R U P C 2
H80E H 0.728067 0.600288 0.658949 0.114 Uiso 0.407(4) 1 calc R U P C 2
H80F H 0.809208 0.590699 0.693974 0.114 Uiso 0.407(4) 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
Al1 Na1 3.1149(6) . ?
Al1 N1 1.8722(10) . ?
Al1 N2 1.8772(10) . ?
Na1 N3 2.5650(12) . ?
Na1 N4 2.4845(12) . ?
Na1 O1 2.3953(17) . ?
Na1 O1A 2.347(16) . ?
N1 C2 1.3961(14) . ?
N1 C6 1.4345(14) . ?
N2 C4 1.3883(15) . ?
N2 C18 1.4323(15) . ?
N3 C30 1.4635(19) . ?
N3 C31 1.4597(19) . ?
N3 C32 1.4779(18) . ?
N4 C33 1.4649(19) . ?
N4 C34 1.4615(19) . ?
N4 C35 1.4757(18) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.3887(17) . ?
C2 C3 1.4308(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3772(17) . ?
C4 C5 1.4783(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4053(16) . ?
C6 C11 1.4056(16) . ?
C7 C8 1.3961(16) . ?
C7 C12 1.5195(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.3805(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3824(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3978(17) . ?
C11 C15 1.5177(17) . ?
C12 H12 1.0000 . ?
C12 C13 1.5314(18) . ?
C12 C14 1.5321(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.531(2) . ?
C15 C17 1.5278(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4042(18) . ?
C18 C23 1.4076(18) . ?
C19 C20 1.404(2) . ?
C19 C24 1.513(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3935(18) . ?
C23 C27 1.518(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.533(2) . ?
C24 C26 1.522(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.532(2) . ?
C27 C29 1.533(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1 C36 1.436(2) . ?
O1 C38 1.429(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.480(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.463(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1A C38A 1.417(16) . ?
O1A C36A 1.436(13) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.479(16) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.490(13) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
Al2 Na2 3.0865(5) . ?
Al2 N5 1.8775(10) . ?
Al2 N6 1.8777(10) . ?
Na2 O2 2.3307(10) . ?
Na2 N7 2.4924(11) . ?
Na2 N8 2.4988(11) . ?
O2 C75 1.4451(17) . ?
O2 C77 1.4209(17) . ?
N5 C41 1.3924(14) . ?
N5 C45 1.4357(14) . ?
N6 C43 1.3918(14) . ?
N6 C57 1.4343(14) . ?
N7 C69 1.4658(16) . ?
N7 C70 1.4637(17) . ?
N7 C71 1.4716(16) . ?
N8 C72 1.4722(17) . ?
N8 C73 1.4678(17) . ?
N8 C74 1.4629(17) . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
C40 C41 1.4217(16) . ?
C41 C42 1.4132(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.3964(16) . ?
C43 C44 1.4447(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44D 0.9500 . ?
C44 H44E 0.9500 . ?
C45 C46 1.4117(16) . ?
C45 C50 1.4046(16) . ?
C46 C47 1.3957(16) . ?
C46 C51 1.5166(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.3806(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.3805(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.3982(17) . ?
C50 C54 1.5187(17) . ?
C51 H51 1.0000 . ?
C51 C52 1.5307(18) . ?
C51 C53 1.5277(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.5318(19) . ?
C54 C56 1.5252(18) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.4057(18) . ?
C57 C62 1.4063(17) . ?
C58 C59 1.3987(17) . ?
C58 C63 1.5151(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.3979(18) . ?
C62 C66 1.5176(19) . ?
C63 H63 1.0000 . ?
C63 C64 1.530(2) . ?
C63 C65 1.530(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.522(2) . ?
C66 C68 1.5251(18) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
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 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.5140(19) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.498(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.502(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O3 C79 1.407(8) . ?
O3 C81 1.410(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.503(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.505(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O3A C79A 1.413(10) . ?
O3A C81A 1.428(11) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.485(10) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.489(10) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 Na1 131.25(3) . . ?
N1 Al1 N2 95.97(4) . . ?
N2 Al1 Na1 131.70(3) . . ?
N3 Na1 Al1 111.99(3) . . ?
N4 Na1 Al1 130.47(3) . . ?
N4 Na1 N3 73.20(4) . . ?
O1 Na1 Al1 111.91(4) . . ?
O1 Na1 N3 124.28(5) . . ?
O1 Na1 N4 101.63(5) . . ?
O1A Na1 Al1 103.9(5) . . ?
O1A Na1 N3 130.3(4) . . ?
O1A Na1 N4 107.9(5) . . ?
C2 N1 Al1 127.52(8) . . ?
C2 N1 C6 115.03(9) . . ?
C6 N1 Al1 117.42(7) . . ?
C4 N2 Al1 126.22(8) . . ?
C4 N2 C18 116.68(9) . . ?
C18 N2 Al1 116.77(8) . . ?
C30 N3 Na1 98.70(8) . . ?
C30 N3 C32 109.84(12) . . ?
C31 N3 Na1 123.14(10) . . ?
C31 N3 C30 108.99(13) . . ?
C31 N3 C32 108.39(12) . . ?
C32 N3 Na1 107.08(8) . . ?
C33 N4 Na1 108.48(8) . . ?
C33 N4 C35 110.37(12) . . ?
C34 N4 Na1 113.74(9) . . ?
C34 N4 C33 109.46(12) . . ?
C34 N4 C35 108.01(12) . . ?
C35 N4 Na1 106.75(9) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
N1 C2 C3 119.21(10) . . ?
C1 C2 N1 122.15(10) . . ?
C1 C2 C3 118.63(11) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 C2 129.18(11) . . ?
C4 C3 H3 115.4 . . ?
N2 C4 C5 119.78(11) . . ?
C3 C4 N2 121.88(10) . . ?
C3 C4 C5 118.34(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.75(10) . . ?
C7 C6 C11 120.21(10) . . ?
C11 C6 N1 120.03(10) . . ?
C6 C7 C12 121.82(10) . . ?
C8 C7 C6 118.82(11) . . ?
C8 C7 C12 119.35(10) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.32(11) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.60(11) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.08(12) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 121.65(10) . . ?
C10 C11 C6 118.91(11) . . ?
C10 C11 C15 119.44(11) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 111.12(10) . . ?
C7 C12 C14 111.99(10) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 110.39(10) . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 110.73(11) . . ?
C11 C15 C17 111.97(11) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.57(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.25(11) . . ?
C19 C18 C23 120.42(11) . . ?
C23 C18 N2 119.30(11) . . ?
C18 C19 C20 118.18(13) . . ?
C18 C19 C24 121.75(12) . . ?
C20 C19 C24 120.07(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.23(14) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.09(13) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.98(14) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 121.81(11) . . ?
C22 C23 C18 119.01(13) . . ?
C22 C23 C27 119.17(13) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 111.80(15) . . ?
C19 C24 C26 111.77(14) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 109.75(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 112.36(13) . . ?
C23 C27 C29 110.34(13) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 110.50(13) . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
N3 C32 C33 113.63(12) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N4 C33 C32 114.06(12) . . ?
N4 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O1 Na1 127.43(12) . . ?
C38 O1 Na1 122.67(17) . . ?
C38 O1 C36 109.3(2) . . ?
O1 C36 H36A 109.8 . . ?
O1 C36 H36B 109.8 . . ?
O1 C36 C37 109.19(16) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
O1 C38 C39 108.9(3) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38A O1A Na1 124.5(17) . . ?
C38A O1A C36A 125.1(19) . . ?
C36A O1A Na1 109.9(10) . . ?
O1A C38A H38C 108.5 . . ?
O1A C38A H38D 108.5 . . ?
O1A C38A C39A 115.3(16) . . ?
H38C C38A H38D 107.5 . . ?
C39A C38A H38C 108.5 . . ?
C39A C38A H38D 108.5 . . ?
O1A C36A H36C 109.2 . . ?
O1A C36A H36D 109.2 . . ?
O1A C36A C37A 112.1(11) . . ?
H36C C36A H36D 107.9 . . ?
C37A C36A H36C 109.2 . . ?
C37A C36A H36D 109.2 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N5 Al2 Na2 132.44(3) . . ?
N5 Al2 N6 96.47(4) . . ?
N6 Al2 Na2 130.66(3) . . ?
O2 Na2 Al2 112.34(3) . . ?
O2 Na2 N7 115.19(4) . . ?
O2 Na2 N8 102.37(4) . . ?
N7 Na2 Al2 115.43(3) . . ?
N7 Na2 N8 74.49(4) . . ?
N8 Na2 Al2 132.25(3) . . ?
C75 O2 Na2 122.62(8) . . ?
C77 O2 Na2 123.73(8) . . ?
C77 O2 C75 113.51(11) . . ?
C41 N5 Al2 126.29(8) . . ?
C41 N5 C45 115.86(9) . . ?
C45 N5 Al2 117.79(7) . . ?
C43 N6 Al2 126.31(8) . . ?
C43 N6 C57 116.55(9) . . ?
C57 N6 Al2 117.06(7) . . ?
C69 N7 Na2 101.75(8) . . ?
C69 N7 C71 110.46(10) . . ?
C70 N7 Na2 117.92(8) . . ?
C70 N7 C69 108.91(11) . . ?
C70 N7 C71 109.54(10) . . ?
C71 N7 Na2 107.96(7) . . ?
C72 N8 Na2 105.25(7) . . ?
C73 N8 Na2 117.24(8) . . ?
C73 N8 C72 108.92(11) . . ?
C74 N8 Na2 105.97(8) . . ?
C74 N8 C72 110.67(10) . . ?
C74 N8 C73 108.69(11) . . ?
H40C C40 H40D 109.5 . . ?
H40C C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40A C40 H40B 120.0 . . ?
C41 C40 H40C 109.5 . . ?
C41 C40 H40D 109.5 . . ?
C41 C40 H40E 109.5 . . ?
C41 C40 H40A 120.0 . . ?
C41 C40 H40B 120.0 . . ?
N5 C41 C40 121.12(10) . . ?
N5 C41 C42 120.18(10) . . ?
C42 C41 C40 118.70(10) . . ?
C41 C42 H42 115.2 . . ?
C43 C42 C41 129.63(11) . . ?
C43 C42 H42 115.2 . . ?
N6 C43 C42 120.68(10) . . ?
N6 C43 C44 120.32(10) . . ?
C42 C43 C44 119.00(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C43 C44 H44D 120.0 . . ?
C43 C44 H44E 120.0 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H44D C44 H44E 120.0 . . ?
C46 C45 N5 119.60(10) . . ?
C50 C45 N5 120.30(10) . . ?
C50 C45 C46 120.10(10) . . ?
C45 C46 C51 121.15(10) . . ?
C47 C46 C45 118.72(11) . . ?
C47 C46 C51 120.11(11) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.27(11) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.83(11) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.99(12) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C54 121.72(10) . . ?
C49 C50 C45 119.06(11) . . ?
C49 C50 C54 119.23(11) . . ?
C46 C51 H51 107.8 . . ?
C46 C51 C52 110.28(10) . . ?
C46 C51 C53 112.85(11) . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C53 C51 C52 110.14(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.7 . . ?
C50 C54 C55 110.66(10) . . ?
C50 C54 C56 111.64(11) . . ?
C55 C54 H54 107.7 . . ?
C56 C54 H54 107.7 . . ?
C56 C54 C55 111.37(11) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N6 119.71(10) . . ?
C58 C57 C62 120.31(11) . . ?
C62 C57 N6 119.98(11) . . ?
C57 C58 C63 121.78(11) . . ?
C59 C58 C57 118.91(12) . . ?
C59 C58 C63 119.32(12) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.01(13) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.87(12) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.08(12) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 C66 121.21(11) . . ?
C61 C62 C57 118.79(12) . . ?
C61 C62 C66 119.99(11) . . ?
C58 C63 H63 107.6 . . ?
C58 C63 C64 111.31(12) . . ?
C58 C63 C65 111.74(12) . . ?
C64 C63 H63 107.6 . . ?
C64 C63 C65 110.78(12) . . ?
C65 C63 H63 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66 107.6 . . ?
C62 C66 C67 111.13(11) . . ?
C62 C66 C68 112.23(12) . . ?
C67 C66 H66 107.6 . . ?
C67 C66 C68 110.43(13) . . ?
C68 C66 H66 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 H70A 109.5 . . ?
N7 C70 H70B 109.5 . . ?
N7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 H71A 108.8 . . ?
N7 C71 H71B 108.8 . . ?
N7 C71 C72 113.60(11) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
N8 C72 C71 114.18(11) . . ?
N8 C72 H72A 108.7 . . ?
N8 C72 H72B 108.7 . . ?
C71 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
N8 C73 H73A 109.5 . . ?
N8 C73 H73B 109.5 . . ?
N8 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N8 C74 H74A 109.5 . . ?
N8 C74 H74B 109.5 . . ?
N8 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O2 C75 H75A 109.0 . . ?
O2 C75 H75B 109.0 . . ?
O2 C75 C76 112.84(11) . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 H77A 109.9 . . ?
O2 C77 H77B 109.9 . . ?
O2 C77 C78 108.88(11) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O3 C81 114.1(7) . . ?
O3 C79 H79A 109.5 . . ?
O3 C79 H79B 109.5 . . ?
O3 C79 C80 110.9(6) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O3 C81 H81A 109.8 . . ?
O3 C81 H81B 109.8 . . ?
O3 C81 C82 109.2(6) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79A O3A C81A 112.5(8) . . ?
O3A C79A H79C 110.3 . . ?
O3A C79A H79D 110.3 . . ?
O3A C79A C80A 107.3(8) . . ?
H79C C79A H79D 108.5 . . ?
C80A C79A H79C 110.3 . . ?
C80A C79A H79D 110.3 . . ?
O3A C81A H81C 110.4 . . ?
O3A C81A H81D 110.4 . . ?
O3A C81A C82A 106.7(8) . . ?
H81C C81A H81D 108.6 . . ?
C82A C81A H81C 110.4 . . ?
C82A C81A H81D 110.4 . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 178.73(9) . . . . ?
Al1 N1 C2 C3 -0.95(15) . . . . ?
Al1 N1 C6 C7 93.05(11) . . . . ?
Al1 N1 C6 C11 -87.14(12) . . . . ?
Al1 N2 C4 C3 -0.06(16) . . . . ?
Al1 N2 C4 C5 -179.42(9) . . . . ?
Al1 N2 C18 C19 -84.81(13) . . . . ?
Al1 N2 C18 C23 93.35(12) . . . . ?
Na1 Al1 N1 C2 -168.12(7) . . . . ?
Na1 Al1 N1 C6 10.02(10) . . . . ?
Na1 Al1 N2 C4 168.56(8) . . . . ?
Na1 Al1 N2 C18 -4.54(11) . . . . ?
Na1 N3 C32 C33 37.88(14) . . . . ?
Na1 N4 C33 C32 43.65(14) . . . . ?
Na1 O1 C36 C37 8.0(2) . . . . ?
Na1 O1 C38 C39 -7.9(3) . . . . ?
Na1 O1A C38A C39A 71(3) . . . . ?
Na1 O1A C36A C37A 108.7(13) . . . . ?
N1 Al1 N2 C4 -0.33(10) . . . . ?
N1 Al1 N2 C18 -173.43(9) . . . . ?
N1 C2 C3 C4 0.39(18) . . . . ?
N1 C6 C7 C8 -178.12(10) . . . . ?
N1 C6 C7 C12 2.37(16) . . . . ?
N1 C6 C11 C10 177.44(11) . . . . ?
N1 C6 C11 C15 -2.15(17) . . . . ?
N2 Al1 N1 C2 0.84(10) . . . . ?
N2 Al1 N1 C6 178.98(8) . . . . ?
N2 C18 C19 C20 -178.55(12) . . . . ?
N2 C18 C19 C24 1.34(19) . . . . ?
N2 C18 C23 C22 179.95(12) . . . . ?
N2 C18 C23 C27 -1.03(19) . . . . ?
N3 C32 C33 N4 -58.68(17) . . . . ?
C1 C2 C3 C4 -179.30(12) . . . . ?
C2 N1 C6 C7 -88.57(13) . . . . ?
C2 N1 C6 C11 91.23(13) . . . . ?
C2 C3 C4 N2 0.12(19) . . . . ?
C2 C3 C4 C5 179.50(12) . . . . ?
C4 N2 C18 C19 101.41(14) . . . . ?
C4 N2 C18 C23 -80.42(14) . . . . ?
C6 N1 C2 C1 0.55(16) . . . . ?
C6 N1 C2 C3 -179.13(10) . . . . ?
C6 C7 C8 C9 -0.29(18) . . . . ?
C6 C7 C12 C13 -104.17(13) . . . . ?
C6 C7 C12 C14 131.86(12) . . . . ?
C6 C11 C15 C16 105.61(14) . . . . ?
C6 C11 C15 C17 -130.49(12) . . . . ?
C7 C6 C11 C10 -2.75(17) . . . . ?
C7 C6 C11 C15 177.66(11) . . . . ?
C7 C8 C9 C10 -0.79(19) . . . . ?
C8 C7 C12 C13 76.32(14) . . . . ?
C8 C7 C12 C14 -47.65(15) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C6 1.68(19) . . . . ?
C9 C10 C11 C15 -178.73(12) . . . . ?
C10 C11 C15 C16 -73.98(15) . . . . ?
C10 C11 C15 C17 49.93(16) . . . . ?
C11 C6 C7 C8 2.07(17) . . . . ?
C11 C6 C7 C12 -177.44(11) . . . . ?
C12 C7 C8 C9 179.24(11) . . . . ?
C18 N2 C4 C3 173.05(11) . . . . ?
C18 N2 C4 C5 -6.32(16) . . . . ?
C18 C19 C20 C21 -2.1(2) . . . . ?
C18 C19 C24 C25 139.29(15) . . . . ?
C18 C19 C24 C26 -97.22(16) . . . . ?
C18 C23 C27 C28 127.81(14) . . . . ?
C18 C23 C27 C29 -108.39(15) . . . . ?
C19 C18 C23 C22 -1.89(19) . . . . ?
C19 C18 C23 C27 177.13(13) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C19 C24 C25 -40.8(2) . . . . ?
C20 C19 C24 C26 82.66(18) . . . . ?
C20 C21 C22 C23 2.0(2) . . . . ?
C21 C22 C23 C18 -0.8(2) . . . . ?
C21 C22 C23 C27 -179.88(14) . . . . ?
C22 C23 C27 C28 -53.18(18) . . . . ?
C22 C23 C27 C29 70.63(17) . . . . ?
C23 C18 C19 C20 3.3(2) . . . . ?
C23 C18 C19 C24 -176.80(13) . . . . ?
C24 C19 C20 C21 177.98(15) . . . . ?
C30 N3 C32 C33 -68.33(16) . . . . ?
C31 N3 C32 C33 172.69(13) . . . . ?
C34 N4 C33 C32 168.28(13) . . . . ?
C35 N4 C33 C32 -72.98(15) . . . . ?
C36 O1 C38 C39 -179.7(2) . . . . ?
C38 O1 C36 C37 179.3(2) . . . . ?
C38A O1A C36A C37A -63(2) . . . . ?
C36A O1A C38A C39A -118(3) . . . . ?
Al2 N5 C41 C40 -173.07(9) . . . . ?
Al2 N5 C41 C42 7.64(15) . . . . ?
Al2 N5 C45 C46 -96.15(11) . . . . ?
Al2 N5 C45 C50 83.32(11) . . . . ?
Al2 N6 C43 C42 3.55(16) . . . . ?
Al2 N6 C43 C44 -176.25(9) . . . . ?
Al2 N6 C57 C58 82.80(12) . . . . ?
Al2 N6 C57 C62 -95.99(11) . . . . ?
Na2 Al2 N5 C41 -179.11(7) . . . . ?
Na2 Al2 N5 C45 3.93(10) . . . . ?
Na2 Al2 N6 C43 173.70(8) . . . . ?
Na2 Al2 N6 C57 -2.74(10) . . . . ?
Na2 O2 C75 C76 -105.96(13) . . . . ?
Na2 O2 C77 C78 7.37(15) . . . . ?
Na2 N7 C71 C72 -36.32(12) . . . . ?
Na2 N8 C72 C71 -45.82(12) . . . . ?
N5 Al2 N6 C43 0.63(10) . . . . ?
N5 Al2 N6 C57 -175.81(8) . . . . ?
N5 C41 C42 C43 -2.32(19) . . . . ?
N5 C45 C46 C47 177.84(10) . . . . ?
N5 C45 C46 C51 -0.63(16) . . . . ?
N5 C45 C50 C49 -177.82(10) . . . . ?
N5 C45 C50 C54 1.93(17) . . . . ?
N6 Al2 N5 C41 -6.24(10) . . . . ?
N6 Al2 N5 C45 176.80(8) . . . . ?
N6 C57 C58 C59 -176.79(11) . . . . ?
N6 C57 C58 C63 3.33(17) . . . . ?
N6 C57 C62 C61 177.01(10) . . . . ?
N6 C57 C62 C66 -2.27(17) . . . . ?
N7 C71 C72 N8 59.81(15) . . . . ?
C40 C41 C42 C43 178.37(12) . . . . ?
C41 N5 C45 C46 86.58(12) . . . . ?
C41 N5 C45 C50 -93.96(13) . . . . ?
C41 C42 C43 N6 -3.45(19) . . . . ?
C41 C42 C43 C44 176.34(12) . . . . ?
C43 N6 C57 C58 -93.99(13) . . . . ?
C43 N6 C57 C62 87.22(13) . . . . ?
C45 N5 C41 C40 3.94(16) . . . . ?
C45 N5 C41 C42 -175.35(10) . . . . ?
C45 C46 C47 C48 0.63(18) . . . . ?
C45 C46 C51 C52 95.97(13) . . . . ?
C45 C46 C51 C53 -140.39(11) . . . . ?
C45 C50 C54 C55 -110.66(13) . . . . ?
C45 C50 C54 C56 124.69(12) . . . . ?
C46 C45 C50 C49 1.65(17) . . . . ?
C46 C45 C50 C54 -178.60(10) . . . . ?
C46 C47 C48 C49 0.36(19) . . . . ?
C47 C46 C51 C52 -82.48(14) . . . . ?
C47 C46 C51 C53 41.16(15) . . . . ?
C47 C48 C49 C50 -0.3(2) . . . . ?
C48 C49 C50 C45 -0.66(18) . . . . ?
C48 C49 C50 C54 179.59(12) . . . . ?
C49 C50 C54 C55 69.09(15) . . . . ?
C49 C50 C54 C56 -55.57(15) . . . . ?
C50 C45 C46 C47 -1.63(16) . . . . ?
C50 C45 C46 C51 179.90(10) . . . . ?
C51 C46 C47 C48 179.11(11) . . . . ?
C57 N6 C43 C42 180.00(10) . . . . ?
C57 N6 C43 C44 0.21(16) . . . . ?
C57 C58 C59 C60 -1.0(2) . . . . ?
C57 C58 C63 C64 -111.78(14) . . . . ?
C57 C58 C63 C65 123.78(13) . . . . ?
C57 C62 C66 C67 105.24(14) . . . . ?
C57 C62 C66 C68 -130.53(13) . . . . ?
C58 C57 C62 C61 -1.77(17) . . . . ?
C58 C57 C62 C66 178.94(11) . . . . ?
C58 C59 C60 C61 -0.3(2) . . . . ?
C59 C58 C63 C64 68.34(16) . . . . ?
C59 C58 C63 C65 -56.09(17) . . . . ?
C59 C60 C61 C62 0.5(2) . . . . ?
C60 C61 C62 C57 0.50(19) . . . . ?
C60 C61 C62 C66 179.80(12) . . . . ?
C61 C62 C66 C67 -74.03(16) . . . . ?
C61 C62 C66 C68 50.19(16) . . . . ?
C62 C57 C58 C59 1.99(18) . . . . ?
C62 C57 C58 C63 -177.88(12) . . . . ?
C63 C58 C59 C60 178.92(13) . . . . ?
C69 N7 C71 C72 74.13(14) . . . . ?
C70 N7 C71 C72 -165.91(11) . . . . ?
C73 N8 C72 C71 -172.33(11) . . . . ?
C74 N8 C72 C71 68.24(14) . . . . ?
C75 O2 C77 C78 -176.82(11) . . . . ?
C77 O2 C75 C76 78.17(16) . . . . ?
C79 O3 C81 C82 -176.6(7) . . . . ?
C81 O3 C79 C80 -174.7(7) . . . . ?
C79A O3A C81A C82A 175.3(10) . . . . ?
C81A O3A C79A C80A 177.1(9) . . . . ?

_olex2_date_sample_data_collection 2022-03-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_hasj220502a
_database_code_depnum_ccdc_archive 'CCDC 2182257'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H80 Al2 N4 Na2'
_chemical_formula_sum            'C58 H80 Al2 N4 Na2'
_chemical_formula_weight         933.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H40AlN2Na
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.98403(11)
_cell_length_b                   16.98245(14)
_cell_length_c                   13.13426(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.5389(8)
_cell_angle_gamma                90
_cell_volume                     2864.01(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14989
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.6080
_cell_measurement_theta_min      3.3950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -11 -2 0.2647
-5 -9 0 0.2203
2 -8 5 0.2329
1 -7 6 0.2064
3 -7 -7 0.2542
-7 -7 1 0.2010
-4 -6 -5 0.2181
-7 -5 0 0.2016
8 -4 -2 0.1988
-8 -4 3 0.1807
8 -2 0 0.2106
1 -2 0 0.2451
-1 -2 -1 0.2240
2 -2 1 0.1976
-2 -1 -2 0.2146
1 -1 -1 0.2494
1 -1 2 0.1904
-7 -1 6 0.1557
2 0 -1 0.1993
1 1 -1 0.1846
-1 2 -1 0.2525
-1 2 -2 0.2484
1 2 1 0.1391
2 3 8 0.1519
7 5 0 0.1828
7 6 1 0.1695
3 8 5 0.1290
5 9 0 0.1380
3 10 2 0.1215
4 10 1 0.1379
0 10 3 0.1342
-1 7 7 0.1031
-2 -8 6 0.2233
-2 -6 7 0.2019
-1 6 7 0.1110
-5 3 7 0.1295
0 2 -8 0.2227
-2 -10 -3 0.2422
-1 -5 -7 0.2350

_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.361
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0069 -10.7563 -1.7146 -0.7583 0.1823 0.6259
-5.1939 -8.5706 -0.2727 -0.2114 0.7149 0.6665
2.0028 -8.4707 4.7155 -0.2301 -0.3781 0.8967
0.6912 -7.0860 6.3212 0.0280 -0.3650 0.9306
2.8369 -6.5237 -6.6004 -0.9717 0.2326 -0.0415
-6.7938 -6.5072 1.3343 0.0987 0.7475 0.6569
-4.0754 -5.7740 -5.2965 -0.4751 0.8740 0.1019
-7.3991 -5.0747 0.0204 0.1150 0.8733 0.4734
7.8387 -3.9412 -1.8854 -0.7597 -0.6497 0.0277
-7.7259 -3.6554 3.0312 0.4230 0.6898 0.5876
8.0542 -2.3928 0.4635 -0.5203 -0.8504 0.0784
0.9998 -1.9988 -0.0001 -0.1610 -0.0735 0.1261
-0.9990 -1.9988 -0.9995 -0.1269 0.2046 0.0870
1.9990 -1.9988 0.9993 -0.1426 -0.2449 0.1804
-1.9984 -0.9994 -1.9988 -0.0911 0.3594 -0.0379
0.9998 -0.9994 -0.9994 -0.1777 -0.0255 -0.0142
0.9992 -0.9994 1.9987 0.0352 -0.2194 0.1945
-7.0422 -0.7066 5.6548 0.7333 0.3980 0.5513
1.9992 -0.0000 -0.9994 -0.1760 -0.1489 -0.1001
0.9996 0.9994 -0.9993 -0.0693 -0.0587 -0.1555
-0.9995 1.9988 -0.9993 0.0900 0.1382 -0.1956
-0.9993 1.9988 -1.9987 0.0191 0.2028 -0.2652
0.9990 1.9988 0.9995 0.1269 -0.2046 -0.0870
1.5745 2.5946 7.8023 0.6120 -0.7162 0.3356
6.9957 4.9968 0.0002 -0.0966 -0.8303 -0.4603
6.6694 5.9583 1.3982 0.0720 -0.9019 -0.4260
2.6791 7.6719 5.0235 0.6321 -0.7388 -0.2338
5.1323 8.6729 0.0746 0.2061 -0.6972 -0.6866
2.9402 9.6803 2.3187 0.5353 -0.6251 -0.5681
3.5069 9.8857 0.7470 0.4051 -0.5873 -0.7007
-0.1056 10.0774 3.4351 0.7962 -0.3786 -0.4719
-1.0430 7.0518 6.5510 0.9025 -0.4298 -0.0267
-1.8834 -8.1413 5.6502 0.0584 -0.0290 0.9979
-2.0653 -6.0610 7.0444 0.2798 -0.1344 0.9506
-1.2824 5.8511 7.2200 0.8975 -0.4275 0.1085
-5.3327 2.5346 7.0333 0.9172 0.0723 0.3919
0.3246 2.0446 -8.3265 -0.4973 0.4701 -0.7292
-2.1944 -9.6197 -3.1540 -0.6305 0.5984 0.4943
-1.1779 -4.7652 -7.3311 -0.7171 0.6794 -0.1554

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.610
_diffrn_reflns_theta_min         4.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -16.00   1.00    1.00    --  -41.69 -57.00 -30.00   98
  2  ω   -116.00 -18.00   1.00    1.00    --  -41.69 -38.00-150.00   98
  3  ω   -106.00 -22.00   1.00    1.00    --  -41.69 -38.00 120.00   84
  4  ω    -21.00  49.00   1.00    1.00    --   41.69 -77.00-150.00   70
  5  ω    119.00 177.00   1.00    3.00    --  104.37  61.00  60.00   58
  6  ω     75.00 102.00   1.00    3.00    --  104.37  61.00-180.00   27
  7  ω    112.00 137.00   1.00    3.00    --  104.37 -77.00 -30.00   25
  8  ω     79.00 106.00   1.00    3.00    --  104.37  45.00 150.00   27
  9  ω     75.00 101.00   1.00    3.00    --  104.37  61.00  60.00   26
 10  ω     75.00 101.00   1.00    3.00    --  104.37  61.00 150.00   26
 11  ω    117.00 177.00   1.00    3.00    --  104.37  61.00 150.00   60
 12  ω     32.00  84.00   1.00    3.00    --  104.37 -45.00-180.00   52
 13  ω     75.00 176.00   1.00    3.00    --  104.37  61.00-150.00  101
 14  ω     75.00 102.00   1.00    3.00    --  104.37  61.00 120.00   27
 15  ω     30.00  57.00   1.00    3.00    --  104.37 -77.00 -60.00   27
 16  ω    102.00 164.00   1.00    3.00    --  104.37 125.00 -60.00   62
 17  ω    111.00 137.00   1.00    3.00    --  104.37 -77.00 -60.00   26
 18  ω     79.00 107.00   1.00    3.00    --  104.37  45.00-180.00   28
 19  ω    103.00 147.00   1.00    3.00    --  104.37  77.00 -60.00   44
 20  ω     79.00 169.00   1.00    3.00    --  104.37  45.00 120.00   90
 21  ω    117.00 178.00   1.00    3.00    --  104.37  77.00 -90.00   61
 22  ω     29.00  98.00   1.00    3.00    --  104.37 -77.00 -30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0525626000
_diffrn_orient_matrix_UB_12      0.0542599000
_diffrn_orient_matrix_UB_13      0.0709958000
_diffrn_orient_matrix_UB_21      -0.1068021000
_diffrn_orient_matrix_UB_22      -0.0166320000
_diffrn_orient_matrix_UB_23      -0.0647041000
_diffrn_orient_matrix_UB_31      -0.0152838000
_diffrn_orient_matrix_UB_32      -0.0707183000
_diffrn_orient_matrix_UB_33      0.0696164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5353
_reflns_number_total             5602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00141(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+1.0021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C19 \\sim C27A-C19
 with sigma of 0.01
 C29-C27 \\sim C29A-C27A \\sim C28-C27 \\sim C28A-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C27A \\sim C28A \\sim C29A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Others
 Sof(H1BC)=Sof(H1BD)=Sof(H1BE)=Sof(H5BD)=Sof(H5BE)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C27A(H27A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.c X=CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C5(H5BD,H5BE)
5.d Idealised Me refined as rotating group:
 C1(H1BC,H1BD,H1BE), C5(H5AA,H5AB,H5AC), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.32208(2) 0.42360(2) 0.43984(2) 0.02228(10) Uani 1 1 d . . . . .
Na1 Na 0.51590(4) 0.53980(3) 0.38120(4) 0.03865(15) Uani 1 1 d . . . . .
N1 N 0.26918(7) 0.44663(5) 0.30458(7) 0.01919(18) Uani 1 1 d . . . . .
N2 N 0.21615(7) 0.35932(5) 0.46945(6) 0.01849(18) Uani 1 1 d . . . . .
C1 C 0.14474(10) 0.43996(7) 0.14548(9) 0.0300(3) Uani 1 1 d . . . . .
H1AA H 0.186206 0.475342 0.112901 0.036 Uiso 0.601(14) 1 calc R U P A 1
H1AB H 0.081845 0.419753 0.108529 0.036 Uiso 0.601(14) 1 calc R U P A 1
H1BC H 0.198636 0.425311 0.104075 0.045 Uiso 0.399(14) 1 calc R U P A 2
H1BD H 0.133994 0.497071 0.141951 0.045 Uiso 0.399(14) 1 calc R U P A 2
H1BE H 0.079485 0.413152 0.118692 0.045 Uiso 0.399(14) 1 calc R U P A 2
C2 C 0.17672(8) 0.41731(6) 0.24925(8) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.11394(8) 0.36613(6) 0.29890(8) 0.0201(2) Uani 1 1 d . . . . .
H3 H 0.053903 0.346460 0.256323 0.024 Uiso 1 1 calc R U . . .
C4 C 0.12672(8) 0.34003(6) 0.40112(8) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.04626(9) 0.29355(7) 0.43660(9) 0.0252(2) Uani 1 1 d . . . . .
H5AA H -0.010709 0.285295 0.379744 0.038 Uiso 0.601(14) 1 calc R U P A 1
H5AB H 0.019767 0.321236 0.492840 0.038 Uiso 0.601(14) 1 calc R U P A 1
H5AC H 0.074991 0.242501 0.461355 0.038 Uiso 0.601(14) 1 calc R U P A 1
H5BD H 0.054205 0.276207 0.506096 0.030 Uiso 0.399(14) 1 calc R U P A 2
H5BE H -0.014738 0.280244 0.390501 0.030 Uiso 0.399(14) 1 calc R U P A 2
C6 C 0.33120(8) 0.49940(6) 0.25412(8) 0.0193(2) Uani 1 1 d . . . . .
C7 C 0.32309(9) 0.58179(6) 0.26844(8) 0.0221(2) Uani 1 1 d . . . . .
C8 C 0.39423(10) 0.63161(7) 0.23010(9) 0.0268(2) Uani 1 1 d . . . . .
H8 H 0.389250 0.686903 0.239197 0.032 Uiso 1 1 calc R U . . .
C9 C 0.47184(10) 0.60165(7) 0.17905(9) 0.0285(3) Uani 1 1 d . . . . .
H9 H 0.520779 0.636130 0.155325 0.034 Uiso 1 1 calc R U . . .
C10 C 0.47776(9) 0.52108(7) 0.16274(9) 0.0263(2) Uani 1 1 d . . . . .
H10 H 0.530153 0.500964 0.126479 0.032 Uiso 1 1 calc R U . . .
C11 C 0.40785(9) 0.46904(6) 0.19881(8) 0.0219(2) Uani 1 1 d . . . . .
C12 C 0.24030(9) 0.61711(7) 0.32514(9) 0.0274(2) Uani 1 1 d . . . . .
H12 H 0.196790 0.573020 0.345909 0.033 Uiso 1 1 calc R U . . .
C13 C 0.16889(12) 0.67234(9) 0.25475(11) 0.0412(3) Uani 1 1 d . . . . .
H13A H 0.209590 0.716694 0.234359 0.062 Uiso 1 1 calc R U . . .
H13B H 0.113845 0.692156 0.291567 0.062 Uiso 1 1 calc R U . . .
H13C H 0.137466 0.643562 0.193226 0.062 Uiso 1 1 calc R U . . .
C14 C 0.28789(12) 0.66067(9) 0.42281(11) 0.0430(3) Uani 1 1 d . . . . .
H14A H 0.335050 0.625280 0.466443 0.065 Uiso 1 1 calc R U . . .
H14B H 0.232251 0.678094 0.460490 0.065 Uiso 1 1 calc R U . . .
H14C H 0.326846 0.706551 0.404087 0.065 Uiso 1 1 calc R U . . .
C15 C 0.41773(9) 0.38128(7) 0.17999(9) 0.0263(2) Uani 1 1 d . . . . .
H15 H 0.359345 0.354111 0.207536 0.032 Uiso 1 1 calc R U . . .
C16 C 0.40729(13) 0.36357(8) 0.06477(11) 0.0411(3) Uani 1 1 d . . . . .
H16A H 0.342250 0.386318 0.029539 0.062 Uiso 1 1 calc R U . . .
H16B H 0.406543 0.306444 0.054129 0.062 Uiso 1 1 calc R U . . .
H16C H 0.466379 0.386601 0.036785 0.062 Uiso 1 1 calc R U . . .
C17 C 0.52019(11) 0.34878(8) 0.23712(13) 0.0422(3) Uani 1 1 d . . . . .
H17A H 0.578777 0.376402 0.213908 0.063 Uiso 1 1 calc R U . . .
H17B H 0.524981 0.292386 0.222728 0.063 Uiso 1 1 calc R U . . .
H17C H 0.522445 0.356750 0.311317 0.063 Uiso 1 1 calc R U . . .
C18 C 0.22414(8) 0.33340(6) 0.57457(8) 0.0188(2) Uani 1 1 d . . . . .
C19 C 0.27231(9) 0.26104(7) 0.60377(8) 0.0241(2) Uani 1 1 d D . . . .
C20 C 0.28863(10) 0.24054(7) 0.70793(9) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.321961 0.192096 0.728503 0.036 Uiso 1 1 calc R U . . .
C21 C 0.25716(10) 0.28950(7) 0.78165(9) 0.0302(3) Uani 1 1 d . . . . .
H21 H 0.269232 0.274848 0.852216 0.036 Uiso 1 1 calc R U . . .
C22 C 0.20803(9) 0.35987(7) 0.75214(9) 0.0277(2) Uani 1 1 d . . . . .
H22 H 0.185950 0.393109 0.802924 0.033 Uiso 1 1 calc R U . . .
C23 C 0.19028(8) 0.38298(6) 0.64875(8) 0.0221(2) Uani 1 1 d . . . . .
C24 C 0.13302(10) 0.45930(7) 0.61863(9) 0.0304(3) Uani 1 1 d . . . . .
H24 H 0.126100 0.464084 0.542027 0.036 Uiso 1 1 calc R U . . .
C25 C 0.19315(15) 0.53117(8) 0.66477(13) 0.0498(4) Uani 1 1 d . . . . .
H25A H 0.202193 0.527901 0.740070 0.075 Uiso 1 1 calc R U . . .
H25B H 0.154316 0.579069 0.642057 0.075 Uiso 1 1 calc R U . . .
H25C H 0.261591 0.532707 0.641851 0.075 Uiso 1 1 calc R U . . .
C26 C 0.02320(12) 0.45756(10) 0.64693(14) 0.0520(4) Uani 1 1 d . . . . .
H26A H -0.014163 0.411506 0.615218 0.078 Uiso 1 1 calc R U . . .
H26B H -0.013994 0.505602 0.621827 0.078 Uiso 1 1 calc R U . . .
H26C H 0.027238 0.454438 0.721926 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3134(5) 0.2091(3) 0.5235(4) 0.0256(8) Uani 0.759(16) 1 d D U P B 1
H27 H 0.276964 0.224920 0.454024 0.031 Uiso 0.759(16) 1 calc R U P B 1
C28 C 0.2885(6) 0.12221(18) 0.5402(3) 0.0454(10) Uani 0.759(16) 1 d D U P B 1
H28A H 0.303478 0.091205 0.481173 0.068 Uiso 0.759(16) 1 calc R U P B 1
H28B H 0.214727 0.116782 0.547040 0.068 Uiso 0.759(16) 1 calc R U P B 1
H28C H 0.331473 0.103118 0.603010 0.068 Uiso 0.759(16) 1 calc R U P B 1
C29 C 0.4305(3) 0.2208(3) 0.5245(3) 0.0361(8) Uani 0.759(16) 1 d D U P B 1
H29A H 0.443915 0.275360 0.505995 0.054 Uiso 0.759(16) 1 calc R U P B 1
H29B H 0.454944 0.185021 0.474664 0.054 Uiso 0.759(16) 1 calc R U P B 1
H29C H 0.467560 0.209523 0.593520 0.054 Uiso 0.759(16) 1 calc R U P B 1
C27A C 0.2914(13) 0.1968(9) 0.5276(14) 0.025(3) Uani 0.241(16) 1 d D U P B 2
H27A H 0.265699 0.218386 0.457593 0.030 Uiso 0.241(16) 1 calc R U P B 2
C28A C 0.2372(16) 0.1179(5) 0.5335(7) 0.040(3) Uani 0.241(16) 1 d D U P B 2
H28D H 0.264766 0.091572 0.598233 0.059 Uiso 0.241(16) 1 calc R U P B 2
H28E H 0.249634 0.084839 0.475383 0.059 Uiso 0.241(16) 1 calc R U P B 2
H28F H 0.162131 0.126373 0.530689 0.059 Uiso 0.241(16) 1 calc R U P B 2
C29A C 0.4084(11) 0.1903(13) 0.5345(12) 0.050(3) Uani 0.241(16) 1 d D U P B 2
H29D H 0.437176 0.241605 0.519191 0.074 Uiso 0.241(16) 1 calc R U P B 2
H29E H 0.425417 0.151309 0.484561 0.074 Uiso 0.241(16) 1 calc R U P B 2
H29F H 0.438440 0.173876 0.604084 0.074 Uiso 0.241(16) 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
Al1 Na1 3.3758(6) . ?
Al1 Na1 2.9779(6) 3_666 ?
Al1 N1 1.8489(9) . ?
Al1 N2 1.8421(9) . ?
Na1 C6 2.7962(11) . ?
Na1 C7 2.8050(12) . ?
Na1 C8 2.8169(13) . ?
Na1 C9 2.8336(13) . ?
Na1 C10 2.8561(12) . ?
Na1 C11 2.8553(12) . ?
N1 C2 1.3993(13) . ?
N1 C6 1.4316(13) . ?
N2 C4 1.3969(13) . ?
N2 C18 1.4382(13) . ?
C1 H1AA 0.9500 . ?
C1 H1AB 0.9500 . ?
C1 H1BC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 C2 1.4177(15) . ?
C2 C3 1.4152(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4002(15) . ?
C4 C5 1.4409(15) . ?
C5 H5AA 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C5 H5BD 0.9500 . ?
C5 H5BE 0.9500 . ?
C6 C7 1.4178(15) . ?
C6 C11 1.4137(15) . ?
C7 C8 1.4003(16) . ?
C7 C12 1.5190(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3873(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3889(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3989(15) . ?
C11 C15 1.5194(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.5297(17) . ?
C12 C14 1.5294(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.5291(17) . ?
C15 C17 1.5300(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4060(15) . ?
C18 C23 1.4067(15) . ?
C19 C20 1.3969(15) . ?
C19 C27 1.530(3) . ?
C19 C27A 1.525(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.3832(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3827(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3993(16) . ?
C23 C24 1.5173(16) . ?
C24 H24 1.0000 . ?
C24 C25 1.5251(19) . ?
C24 C26 1.526(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.533(5) . ?
C27 C29 1.531(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.521(11) . ?
C27A C29A 1.513(12) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 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
Na1 Al1 Na1 66.102(17) 3_666 . ?
N1 Al1 Na1 146.34(3) . 3_666 ?
N1 Al1 Na1 80.81(3) . . ?
N2 Al1 Na1 178.92(3) . . ?
N2 Al1 Na1 114.78(3) . 3_666 ?
N2 Al1 N1 98.37(4) . . ?
Al1 Na1 Al1 113.899(17) 3_666 . ?
C6 Na1 Al1 164.81(3) . 3_666 ?
C6 Na1 Al1 52.44(2) . . ?
C6 Na1 C7 29.32(3) . . ?
C6 Na1 C8 51.22(3) . . ?
C6 Na1 C9 59.72(3) . . ?
C6 Na1 C10 50.77(3) . . ?
C6 Na1 C11 28.95(3) . . ?
C7 Na1 Al1 146.53(3) . 3_666 ?
C7 Na1 Al1 68.40(3) . . ?
C7 Na1 C8 28.84(3) . . ?
C7 Na1 C9 51.01(3) . . ?
C7 Na1 C10 59.33(3) . . ?
C7 Na1 C11 51.33(3) . . ?
C8 Na1 Al1 97.19(3) . . ?
C8 Na1 Al1 134.20(3) . 3_666 ?
C8 Na1 C9 28.42(4) . . ?
C8 Na1 C10 50.08(3) . . ?
C8 Na1 C11 59.17(3) . . ?
C9 Na1 Al1 112.14(3) . . ?
C9 Na1 Al1 133.07(3) . 3_666 ?
C9 Na1 C10 28.25(3) . . ?
C9 Na1 C11 50.52(3) . . ?
C10 Na1 Al1 144.39(3) . 3_666 ?
C10 Na1 Al1 98.06(3) . . ?
C11 Na1 Al1 69.84(2) . . ?
C11 Na1 Al1 162.09(3) . 3_666 ?
C11 Na1 C10 28.35(3) . . ?
C2 N1 Al1 126.26(7) . . ?
C2 N1 C6 118.72(8) . . ?
C6 N1 Al1 115.02(7) . . ?
C4 N2 Al1 125.37(7) . . ?
C4 N2 C18 118.66(8) . . ?
C18 N2 Al1 115.74(7) . . ?
H1AA C1 H1AB 120.0 . . ?
H1BC C1 H1BD 109.5 . . ?
H1BC C1 H1BE 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
C2 C1 H1AA 120.0 . . ?
C2 C1 H1AB 120.0 . . ?
C2 C1 H1BC 109.5 . . ?
C2 C1 H1BD 109.5 . . ?
C2 C1 H1BE 109.5 . . ?
N1 C2 C1 120.60(10) . . ?
N1 C2 C3 119.18(9) . . ?
C3 C2 C1 120.20(10) . . ?
C2 C3 H3 115.0 . . ?
C4 C3 C2 129.93(10) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 120.71(9) . . ?
N2 C4 C5 119.61(9) . . ?
C3 C4 C5 119.68(9) . . ?
C4 C5 H5AA 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C4 C5 H5AC 109.5 . . ?
C4 C5 H5BD 120.0 . . ?
C4 C5 H5BE 120.0 . . ?
H5AA C5 H5AB 109.5 . . ?
H5AA C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
H5BD C5 H5BE 120.0 . . ?
N1 C6 Na1 111.64(6) . . ?
C7 C6 Na1 75.68(6) . . ?
C7 C6 N1 119.89(9) . . ?
C11 C6 Na1 77.85(6) . . ?
C11 C6 N1 119.80(9) . . ?
C11 C6 C7 119.99(10) . . ?
C6 C7 Na1 74.99(6) . . ?
C6 C7 C12 121.78(10) . . ?
C8 C7 Na1 76.05(7) . . ?
C8 C7 C6 118.86(10) . . ?
C8 C7 C12 119.36(10) . . ?
C12 C7 Na1 118.86(7) . . ?
Na1 C8 H8 120.0 . . ?
C7 C8 Na1 75.11(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 Na1 76.46(7) . . ?
C9 C8 C7 121.17(11) . . ?
C9 C8 H8 119.4 . . ?
Na1 C9 H9 118.9 . . ?
C8 C9 Na1 75.12(7) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.78(11) . . ?
C10 C9 Na1 76.77(7) . . ?
C10 C9 H9 120.1 . . ?
Na1 C10 H10 120.9 . . ?
C9 C10 Na1 74.97(7) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.10(11) . . ?
C11 C10 Na1 75.79(6) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 Na1 73.21(6) . . ?
C6 C11 C15 121.62(10) . . ?
C10 C11 Na1 75.86(7) . . ?
C10 C11 C6 119.04(10) . . ?
C10 C11 C15 119.33(10) . . ?
C15 C11 Na1 120.43(7) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 110.82(10) . . ?
C7 C12 C14 112.03(10) . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C14 C12 C13 110.09(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 110.90(10) . . ?
C11 C15 C17 111.24(10) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 110.94(11) . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.68(9) . . ?
C19 C18 C23 120.42(10) . . ?
C23 C18 N2 119.76(9) . . ?
C18 C19 C27 120.1(3) . . ?
C18 C19 C27A 123.7(8) . . ?
C20 C19 C18 118.79(10) . . ?
C20 C19 C27 120.9(3) . . ?
C20 C19 C27A 116.6(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.20(11) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.69(11) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.13(11) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 121.48(10) . . ?
C22 C23 C18 118.75(10) . . ?
C22 C23 C24 119.76(10) . . ?
C23 C24 H24 107.4 . . ?
C23 C24 C25 112.20(11) . . ?
C23 C24 C26 111.05(11) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 111.13(12) . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.9 . . ?
C19 C27 C28 110.7(3) . . ?
C19 C27 C29 111.5(3) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C27A H27A 106.0 . . ?
C28A C27A C19 118.4(9) . . ?
C28A C27A H27A 106.0 . . ?
C29A C27A C19 105.8(9) . . ?
C29A C27A H27A 106.0 . . ?
C29A C27A C28A 113.7(11) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 179.83(9) . . . . ?
Al1 N1 C2 C3 1.36(14) . . . . ?
Al1 N1 C6 Na1 3.18(9) . . . . ?
Al1 N1 C6 C7 -82.30(10) . . . . ?
Al1 N1 C6 C11 91.24(10) . . . . ?
Al1 N2 C4 C3 3.73(14) . . . . ?
Al1 N2 C4 C5 -175.55(8) . . . . ?
Al1 N2 C18 C19 -93.27(10) . . . . ?
Al1 N2 C18 C23 82.35(11) . . . . ?
Na1 Al1 N1 C2 177.21(9) . . . . ?
Na1 Al1 N1 C2 -172.34(6) 3_666 . . . ?
Na1 Al1 N1 C6 7.97(11) 3_666 . . . ?
Na1 Al1 N1 C6 -2.48(7) . . . . ?
Na1 Al1 N2 C4 173.60(7) 3_666 . . . ?
Na1 Al1 N2 C18 -0.74(8) 3_666 . . . ?
Na1 C6 C7 C8 64.36(9) . . . . ?
Na1 C6 C7 C12 -114.94(10) . . . . ?
Na1 C6 C11 C10 -62.65(9) . . . . ?
Na1 C6 C11 C15 115.81(10) . . . . ?
Na1 C7 C8 C9 63.64(11) . . . . ?
Na1 C7 C12 C13 151.13(9) . . . . ?
Na1 C7 C12 C14 27.74(13) . . . . ?
Na1 C8 C9 C10 64.86(11) . . . . ?
Na1 C9 C10 C11 62.69(10) . . . . ?
Na1 C10 C11 C6 61.27(9) . . . . ?
Na1 C10 C11 C15 -117.23(10) . . . . ?
Na1 C11 C15 C16 -149.32(9) . . . . ?
Na1 C11 C15 C17 -25.34(13) . . . . ?
N1 Al1 N2 C4 -0.47(9) . . . . ?
N1 Al1 N2 C18 -174.81(7) . . . . ?
N1 C2 C3 C4 2.69(17) . . . . ?
N1 C6 C7 Na1 107.00(9) . . . . ?
N1 C6 C7 C8 171.36(9) . . . . ?
N1 C6 C7 C12 -7.94(15) . . . . ?
N1 C6 C11 Na1 -108.15(9) . . . . ?
N1 C6 C11 C10 -170.79(10) . . . . ?
N1 C6 C11 C15 7.67(15) . . . . ?
N2 Al1 N1 C2 -2.08(9) . . . . ?
N2 Al1 N1 C6 178.23(7) . . . . ?
N2 C18 C19 C20 173.68(10) . . . . ?
N2 C18 C19 C27 -1.6(3) . . . . ?
N2 C18 C19 C27A -17.2(7) . . . . ?
N2 C18 C23 C22 -173.86(10) . . . . ?
N2 C18 C23 C24 7.69(15) . . . . ?
C1 C2 C3 C4 -175.79(11) . . . . ?
C2 N1 C6 Na1 -176.53(7) . . . . ?
C2 N1 C6 C7 97.98(12) . . . . ?
C2 N1 C6 C11 -88.47(12) . . . . ?
C2 C3 C4 N2 -5.35(17) . . . . ?
C2 C3 C4 C5 173.93(10) . . . . ?
C4 N2 C18 C19 91.99(12) . . . . ?
C4 N2 C18 C23 -92.39(12) . . . . ?
C6 N1 C2 C1 -0.49(15) . . . . ?
C6 N1 C2 C3 -178.97(9) . . . . ?
C6 C7 C8 Na1 -63.80(9) . . . . ?
C6 C7 C8 C9 -0.16(17) . . . . ?
C6 C7 C12 C13 -119.24(12) . . . . ?
C6 C7 C12 C14 117.38(12) . . . . ?
C6 C11 C15 C16 122.51(12) . . . . ?
C6 C11 C15 C17 -113.51(12) . . . . ?
C7 C6 C11 Na1 65.39(9) . . . . ?
C7 C6 C11 C10 2.75(15) . . . . ?
C7 C6 C11 C15 -178.79(10) . . . . ?
C7 C8 C9 Na1 -62.96(10) . . . . ?
C7 C8 C9 C10 1.90(18) . . . . ?
C8 C7 C12 C13 61.47(14) . . . . ?
C8 C7 C12 C14 -61.92(14) . . . . ?
C8 C9 C10 Na1 -64.00(10) . . . . ?
C8 C9 C10 C11 -1.31(18) . . . . ?
C9 C10 C11 Na1 -62.28(11) . . . . ?
C9 C10 C11 C6 -1.01(17) . . . . ?
C9 C10 C11 C15 -179.51(11) . . . . ?
C10 C11 C15 C16 -59.03(14) . . . . ?
C10 C11 C15 C17 64.94(14) . . . . ?
C11 C6 C7 Na1 -66.53(9) . . . . ?
C11 C6 C7 C8 -2.18(15) . . . . ?
C11 C6 C7 C12 178.53(10) . . . . ?
C12 C7 C8 Na1 115.52(10) . . . . ?
C12 C7 C8 C9 179.16(11) . . . . ?
C18 N2 C4 C3 177.92(9) . . . . ?
C18 N2 C4 C5 -1.36(14) . . . . ?
C18 C19 C20 C21 0.84(18) . . . . ?
C18 C19 C27 C28 -138.7(4) . . . . ?
C18 C19 C27 C29 97.6(4) . . . . ?
C18 C19 C27A C28A -116.8(15) . . . . ?
C18 C19 C27A C29A 114.4(13) . . . . ?
C18 C23 C24 C25 -117.35(13) . . . . ?
C18 C23 C24 C26 117.61(13) . . . . ?
C19 C18 C23 C22 1.73(16) . . . . ?
C19 C18 C23 C24 -176.73(10) . . . . ?
C19 C20 C21 C22 0.39(19) . . . . ?
C20 C19 C27 C28 46.1(4) . . . . ?
C20 C19 C27 C29 -77.7(4) . . . . ?
C20 C19 C27A C28A 52.5(16) . . . . ?
C20 C19 C27A C29A -76.3(11) . . . . ?
C20 C21 C22 C23 -0.58(19) . . . . ?
C21 C22 C23 C18 -0.47(17) . . . . ?
C21 C22 C23 C24 178.01(11) . . . . ?
C22 C23 C24 C25 64.21(15) . . . . ?
C22 C23 C24 C26 -60.83(15) . . . . ?
C23 C18 C19 C20 -1.91(16) . . . . ?
C23 C18 C19 C27 -177.2(3) . . . . ?
C23 C18 C19 C27A 167.2(7) . . . . ?
C27 C19 C20 C21 176.1(3) . . . . ?
C27A C19 C20 C21 -169.0(7) . . . . ?

_olex2_date_sample_data_collection 2022-05-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_hasj210202a
_database_code_depnum_ccdc_archive 'CCDC 2182259'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H80 Al2 Cs2 N4, 1.264(C2.768 H3.164)'
_chemical_formula_sum            'C61.50 H84 Al2 Cs2 N4'
_chemical_formula_weight         1199.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C61.5H84Al2Cs2N4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1714(2)
_cell_length_b                   15.2939(2)
_cell_length_c                   17.2744(2)
_cell_angle_alpha                96.6030(10)
_cell_angle_beta                 96.2390(10)
_cell_angle_gamma                96.2070(10)
_cell_volume                     3151.57(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29484
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.7050
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    9.564
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0780
1 -2 0 0.0722
-2 0 -10 0.0746
1 1 -2 0.0405
2 -1 -1 0.0287
1 2 1 0.0743
2 1 1 0.0509
-4 -3 9 0.0297
-5 -5 -3 0.0716
-2 1 0 0.0755
-4 7 -7 0.0796
1 -4 10 0.0242
0 1 -1 0.0619
-1 0 1 0.0355
-2 -1 2 0.0424

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 1.9991 0.0007 -0.0200 -0.0713 -0.2151
0.9997 -1.9991 -0.0007 0.0200 0.0713 0.2151
-1.5976 -0.3980 -10.4688 0.1752 -0.9438 0.2802
0.9998 0.9995 -1.9998 0.2116 -0.0865 -0.0101
1.9994 -0.9996 -1.0007 0.1977 0.0640 0.1775
0.9996 1.9993 0.9995 0.1510 0.1512 -0.1861
1.9993 0.9997 0.9989 0.2123 0.2227 -0.0644
-4.4576 -2.8966 9.4358 -0.8969 0.4270 -0.1150
-5.3484 -5.4509 -2.5608 -0.6863 -0.5875 0.4288
-1.9993 0.9995 0.0010 -0.1638 -0.1432 -0.1500
-4.2359 6.6740 -6.5871 0.0647 -0.8244 -0.5622
0.6177 -4.4150 10.4276 -0.4729 0.8694 0.1431
0.0000 0.9995 -0.9996 0.0752 -0.0790 -0.0659
-0.9997 0.0000 1.0002 -0.1365 0.0075 -0.0558
-1.9994 -0.9995 2.0002 -0.3141 0.0148 -0.0181

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.722
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   0.50    1.50    --  -41.48 -38.00  90.00  198
  2  ω    -82.00  39.00   0.50    1.50    --  -41.48  19.00 -90.00  242
  3  ω    -87.00  -6.00   0.50    1.50    --  -41.48 125.00 -60.00  162
  4  ω      6.00  32.00   0.50    1.50    --   41.48  85.00  97.50   52
  5  ω     76.00 178.00   0.50    6.00    --  104.33  30.00 -90.00  204
  6  ω     22.00 106.00   0.50    6.00    --  104.33 -94.00  60.00  168
  7  ω     32.00 133.00   0.50    6.00    --  104.33 -61.00  60.00  202
  8  ω     28.00 133.00   0.50    6.00    --  104.33 -30.00-150.00  210
  9  ω     22.00 106.00   0.50    6.00    --  104.33 -94.00 -30.00  168
 10  ω     22.00 106.00   0.50    6.00    --  104.33 -94.00 150.00  168
 11  ω     31.00 130.00   0.50    6.00    --  104.33 -45.00-120.00  198
 12  ω     75.00 177.00   0.50    6.00    --  104.33  61.00-150.00  204
 13  ω     76.00 178.00   0.50    6.00    --  104.33  30.00-180.00  204
 14  ω     23.00 107.00   0.50    6.00    --  104.33 -98.00-108.10  168
 15  ω   -114.00 -13.00   0.50    1.50    --  -41.48 -57.00 -90.00  202
 16  ω      8.00  42.00   0.50    1.50    --   41.48  81.00 -13.35   68
 17  ω      8.00  42.00   0.50    1.50    --   41.48  82.00 -97.89   68
 18  ω      9.00  36.00   0.50    1.50    --   41.48  75.00-129.40   54
 19  ω     75.00 177.00   0.50    6.00    --  104.33  61.00 -30.00  204
 20  ω     75.00 177.00   0.50    6.00    --  104.33  61.00  90.00  204
 21  ω     78.00 177.00   0.50    6.00    --  104.33  45.00 -30.00  198
 22  ω     75.00 177.00   0.50    6.00    --  104.33  61.00 120.00  204
 23  ω     76.00 178.00   0.50    6.00    --  104.33  30.00  30.00  204
 24  ω     75.00 177.00   0.50    6.00    --  104.33  61.00-180.00  204
 25  ω     75.00 177.00   0.50    6.00    --  104.33  61.00 -90.00  204
 26  ω     75.00 143.00   0.50    6.00    --  104.33  61.00 -60.00  136
 27  ω     78.00 177.00   0.50    6.00    --  104.33  45.00  60.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1025257000
_diffrn_orient_matrix_UB_12      0.0412600000
_diffrn_orient_matrix_UB_13      -0.0339531000
_diffrn_orient_matrix_UB_21      0.0717445000
_diffrn_orient_matrix_UB_22      0.0001745000
_diffrn_orient_matrix_UB_23      0.0792008000
_diffrn_orient_matrix_UB_31      0.0282647000
_diffrn_orient_matrix_UB_32      -0.0934660000
_diffrn_orient_matrix_UB_33      -0.0275217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11871
_reflns_number_total             12306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     893
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+5.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-HR = C63-HS
 0.95 with sigma of 0.0001
 HC-C59 = HD-C59 = HE-C59 = HB-C63 = C63-H = C63-HA
 2.052 with sigma of 0.0001
 C65-HC = C65-HD = C65-HE = C65B-HB = C65B-H = C65B-HA
 0.98 with sigma of 0.0001
 C59-C60 \\sim C64-C59 \\sim C63-C64 \\sim C63-C62 \\sim C62-C61 \\sim C60-C61
 with sigma of 0.01
 C63-C59 \\sim C64-C60 \\sim C59-C61 \\sim C60-C62 \\sim C61-C63 \\sim C62-C64
 with sigma of 0.02
 C62-C59 \\sim C61-C64 \\sim C60-C63
 with sigma of 0.02
 C64-C65 \\sim C65-C60
 with sigma of 0.02
 C19-C24A \\sim C19-C24
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A \\sim C24A-C26A \\sim C24-C26
 with sigma of 0.02
 C64A-C65A \\sim C65A-C60A
 with sigma of 0.02
 C60-HR \\sim HR-C64 \\sim C62-HS \\sim HS-C64
 with sigma of 0.001
 HC-HD \\sim HD-HE \\sim HE-HC \\sim HA-H \\sim H-HB
 with sigma of 0.001
3. Restrained planarity
 HB, C65B, C63, C64
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C19 \\sim C24A \\sim C25A \\sim C26A \\sim C24 \\sim C25 \\sim C26: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C65B \\sim C65 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64
\\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A:
within 5A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 5A
5. Rigid body (RIGU) restrains
 C65B, C65, C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59A, C60A, C61A, C62A, C63A, C64A, C65A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(C59)+Sof(C60)+Sof(HF)+Sof(C61)+Sof(HG)+Sof(C62)+Sof(HH)+Sof(C63)+
 Sof(C64)+Sof(HI)+Sof(C59A)+Sof(C60A)+Sof(HJ)+Sof(C61A)+Sof(HK)+Sof(C62A)+
 Sof(HL)+Sof(C63A)+Sof(HM)+Sof(C64A)+Sof(HN)+Sof(C65A)+Sof(HO)+Sof(HP)+Sof(HQ)]+
 1*[Sof(C65)+Sof(HC)+Sof(HD)+Sof(HE)+Sof(HS)]+1*[Sof(C65B)+Sof(H)+Sof(HA)+
 Sof(HB)+Sof(HR)]=1 with esd of 0.0001
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C59)=Sof(C60)=Sof(HF)=Sof(C61)=Sof(HG)=Sof(C62)=Sof(HH)=Sof(C63)=Sof(C64)=
 Sof(HI)=0.5*(1-FVAR(4))
 Sof(C59A)=Sof(C60A)=Sof(HJ)=Sof(C61A)=Sof(HK)=Sof(C62A)=Sof(HL)=Sof(C63A)=
 Sof(HM)=Sof(C64A)=Sof(HN)=Sof(C65A)=Sof(HO)=Sof(HP)=Sof(HQ)=0.5*FVAR(4)
 Sof(C65)=Sof(HC)=Sof(HD)=Sof(HE)=Sof(HS)=0.5*FVAR(5)
 Sof(C65B)=Sof(H)=Sof(HA)=Sof(HB)=Sof(HR)=0.5*FVAR(6)
 Sof(H30C)=Sof(H30D)=Sof(H30E)=Sof(H34D)=Sof(H34E)=1-FVAR(6)
 Sof(H30A)=Sof(H30B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C41(H41), C44(H44), C56(H56), C24A(H24A),
 C53A(H53A), C24(H24), C53(H53)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51), C60(HF), C61(HG),
 C62(HH), C64(HI), C60A(HJ), C61A(HK), C62A(HL), C63A(HM), C64A(HN)
7.c Fitted hexagon refined as free rotating group:
 C59A(C60A,C61A,C62A,C63A,C64A)
7.d X=CH2 refined with riding coordinates:
 C30(H30A,H30B), C34(H34D,H34E)
7.e Idealised Me refined as rotating group:
 C30(H30C,H30D,H30E), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C54A(H54A,H54B,H54C),
 C55A(H55A,H55B,H55C), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C54(H54D,H54E,
 H54F), C55(H55D,H55E,H55F), C65A(HO,HP,HQ)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs -0.13567(2) 0.07290(2) -0.10017(2) 0.03869(6) Uani 1 1 d . . . . .
C30 C 0.8063(3) 0.2635(2) 0.74174(19) 0.0353(7) Uani 1 1 d . . . . .
H30A H 0.868866 0.294153 0.723858 0.042 Uiso 0.64(4) 1 calc R U P A 1
H30B H 0.816700 0.219921 0.776015 0.042 Uiso 0.64(4) 1 calc R U P A 1
H30C H 0.849856 0.316552 0.771825 0.053 Uiso 0.36(4) 1 calc R U P A 2
H30D H 0.842445 0.245069 0.695548 0.053 Uiso 0.36(4) 1 calc R U P A 2
H30E H 0.801888 0.215503 0.774755 0.053 Uiso 0.36(4) 1 calc R U P A 2
Cs2 Cs 0.28543(2) 0.42235(2) 0.47421(2) 0.04410(7) Uani 1 1 d . . . . .
H1A H 0.072(3) 0.284(3) 0.400(2) 0.041(10) Uiso 1 1 d . . . . .
H1B H 0.160(4) 0.219(3) 0.379(3) 0.061(13) Uiso 1 1 d . . . . .
Al1 Al 0.00093(7) 0.14071(6) 0.12505(5) 0.02925(18) Uani 1 1 d . . . . .
Al2 Al 0.54178(7) 0.37754(6) 0.62503(5) 0.03024(19) Uani 1 1 d . . . . .
N1 N 0.0648(2) 0.16417(16) 0.23052(13) 0.0258(5) Uani 1 1 d . . . . .
N2 N -0.1194(2) 0.20647(16) 0.13805(13) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.6792(2) 0.34595(15) 0.66710(14) 0.0253(5) Uani 1 1 d . . . . .
N4 N 0.4546(2) 0.29284(16) 0.67012(14) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.0987(3) 0.2453(2) 0.36211(18) 0.0330(7) Uani 1 1 d . . . . .
C2 C 0.0360(2) 0.22516(19) 0.28908(16) 0.0270(6) Uani 1 1 d . . . . .
C3 C -0.0626(3) 0.26675(19) 0.27366(16) 0.0277(6) Uani 1 1 d . . . . .
H3 H -0.078574 0.307149 0.315789 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1375(3) 0.2567(2) 0.20676(17) 0.0305(6) Uani 1 1 d . . . . .
C5 C -0.2385(3) 0.3021(3) 0.2077(2) 0.0453(9) Uani 1 1 d . . . . .
H5A H -0.236050 0.346863 0.171392 0.068 Uiso 1 1 calc R U . . .
H5B H -0.241877 0.330984 0.260898 0.068 Uiso 1 1 calc R U . . .
H5C H -0.304567 0.258652 0.191375 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1408(2) 0.10493(19) 0.25586(15) 0.0259(6) Uani 1 1 d . . . . .
C7 C 0.2529(2) 0.11556(19) 0.24137(16) 0.0274(6) Uani 1 1 d . . . . .
C8 C 0.3214(3) 0.0522(2) 0.26161(17) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.396263 0.058173 0.250199 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2828(3) -0.0193(2) 0.29799(18) 0.0337(7) Uani 1 1 d . . . . .
H9 H 0.331012 -0.061228 0.312155 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1731(3) -0.0288(2) 0.31345(17) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.146686 -0.077632 0.338518 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1008(3) 0.0317(2) 0.29308(16) 0.0294(6) Uani 1 1 d . . . . .
C12 C 0.3017(3) 0.1940(2) 0.20393(17) 0.0322(6) Uani 1 1 d . . . . .
H12 H 0.243890 0.235356 0.198595 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3292(3) 0.1629(3) 0.1212(2) 0.0463(9) Uani 1 1 d . . . . .
H13A H 0.260511 0.137563 0.087522 0.069 Uiso 1 1 calc R U . . .
H13B H 0.380362 0.117753 0.124258 0.069 Uiso 1 1 calc R U . . .
H13C H 0.364383 0.213490 0.099053 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4039(3) 0.2448(2) 0.2550(2) 0.0413(8) Uani 1 1 d . . . . .
H14A H 0.462637 0.206033 0.260148 0.062 Uiso 1 1 calc R U . . .
H14B H 0.384077 0.264661 0.307038 0.062 Uiso 1 1 calc R U . . .
H14C H 0.430807 0.296454 0.230468 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0195(3) 0.0162(2) 0.30926(17) 0.0345(7) Uani 1 1 d . . . . .
H15 H -0.058111 0.066285 0.291755 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0793(3) -0.0698(3) 0.2625(2) 0.0487(9) Uani 1 1 d . . . . .
H16A H -0.076211 -0.067437 0.206342 0.073 Uiso 1 1 calc R U . . .
H16B H -0.157240 -0.077117 0.272685 0.073 Uiso 1 1 calc R U . . .
H16C H -0.042929 -0.120117 0.278553 0.073 Uiso 1 1 calc R U . . .
C17 C -0.0287(3) 0.0152(3) 0.39679(19) 0.0448(8) Uani 1 1 d . . . . .
H17A H -0.107378 0.007595 0.404977 0.067 Uiso 1 1 calc R U . . .
H17B H 0.007816 0.071344 0.426147 0.067 Uiso 1 1 calc R U . . .
H17C H 0.007644 -0.034010 0.415299 0.067 Uiso 1 1 calc R U . . .
C18 C -0.2082(3) 0.1918(2) 0.07441(16) 0.0285(6) Uani 1 1 d . . . . .
C19 C -0.2158(3) 0.2531(2) 0.01944(18) 0.0379(7) Uani 1 1 d D U . . .
C20 C -0.3009(3) 0.2356(2) -0.0432(2) 0.0456(9) Uani 1 1 d . . . . .
H20 H -0.307060 0.276403 -0.080514 0.055 Uiso 1 1 calc R U . . .
C21 C -0.3763(3) 0.1599(3) -0.0519(2) 0.0470(9) Uani 1 1 d . . . . .
H21 H -0.433792 0.148985 -0.094899 0.056 Uiso 1 1 calc R U . . .
C22 C -0.3682(3) 0.1002(3) 0.00199(19) 0.0412(8) Uani 1 1 d . . . . .
H22 H -0.420233 0.048169 -0.004630 0.049 Uiso 1 1 calc R U . . .
C23 C -0.2847(3) 0.1148(2) 0.06619(17) 0.0302(6) Uani 1 1 d . . . . .
C27 C -0.2820(3) 0.0489(2) 0.12538(17) 0.0336(7) Uani 1 1 d . . . . .
H27 H -0.211633 0.065512 0.162241 0.040 Uiso 1 1 calc R U . . .
C28 C -0.3798(4) 0.0540(3) 0.1738(2) 0.0531(10) Uani 1 1 d . . . . .
H28A H -0.449856 0.034321 0.139616 0.080 Uiso 1 1 calc R U . . .
H28B H -0.380076 0.115300 0.197608 0.080 Uiso 1 1 calc R U . . .
H28C H -0.372188 0.015579 0.215296 0.080 Uiso 1 1 calc R U . . .
C29 C -0.2814(3) -0.0461(2) 0.08684(19) 0.0378(7) Uani 1 1 d . . . . .
H29A H -0.279607 -0.086163 0.127262 0.057 Uiso 1 1 calc R U . . .
H29B H -0.215439 -0.049527 0.059236 0.057 Uiso 1 1 calc R U . . .
H29C H -0.348672 -0.063682 0.049309 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6980(2) 0.28253(19) 0.71736(16) 0.0264(6) Uani 1 1 d . . . . .
C32 C 0.6053(3) 0.23563(19) 0.74445(16) 0.0277(6) Uani 1 1 d . . . . .
H32 H 0.623115 0.197648 0.782574 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4924(2) 0.2376(2) 0.72303(16) 0.0269(6) Uani 1 1 d . . . . .
C34 C 0.4119(3) 0.1798(3) 0.7561(2) 0.0448(9) Uani 1 1 d . . . . .
H34A H 0.363930 0.215764 0.784862 0.067 Uiso 0.64(4) 1 calc R U P A 1
H34B H 0.451343 0.145239 0.792062 0.067 Uiso 0.64(4) 1 calc R U P A 1
H34C H 0.366255 0.139400 0.713685 0.067 Uiso 0.64(4) 1 calc R U P A 1
H34D H 0.436848 0.141312 0.791933 0.054 Uiso 0.36(4) 1 calc R U P A 2
H34E H 0.334428 0.180511 0.741882 0.054 Uiso 0.36(4) 1 calc R U P A 2
C35 C 0.7755(2) 0.38665(18) 0.63922(17) 0.0267(6) Uani 1 1 d . . . . .
C36 C 0.8433(3) 0.45830(19) 0.68678(18) 0.0297(6) Uani 1 1 d . . . . .
C37 C 0.9372(3) 0.4973(2) 0.65850(19) 0.0353(7) Uani 1 1 d . . . . .
H37 H 0.983106 0.545509 0.689877 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9645(3) 0.4669(2) 0.5857(2) 0.0359(7) Uani 1 1 d . . . . .
H38 H 1.029268 0.493857 0.567608 0.043 Uiso 1 1 calc R U . . .
C39 C 0.8976(3) 0.3967(2) 0.53851(18) 0.0321(6) Uani 1 1 d . . . . .
H39 H 0.916838 0.376484 0.488252 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8024(2) 0.35604(19) 0.56460(17) 0.0274(6) Uani 1 1 d . . . . .
C41 C 0.8131(3) 0.4940(2) 0.76618(19) 0.0383(7) Uani 1 1 d . . . . .
H41 H 0.763718 0.446322 0.785027 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7477(4) 0.5730(3) 0.7572(3) 0.0598(11) Uani 1 1 d . . . . .
H42A H 0.793479 0.619468 0.736377 0.090 Uiso 1 1 calc R U . . .
H42B H 0.728221 0.596418 0.808461 0.090 Uiso 1 1 calc R U . . .
H42C H 0.679466 0.553839 0.720853 0.090 Uiso 1 1 calc R U . . .
C43 C 0.9148(4) 0.5207(3) 0.8273(2) 0.0625(12) Uani 1 1 d . . . . .
H43A H 0.957758 0.470426 0.830700 0.094 Uiso 1 1 calc R U . . .
H43B H 0.890652 0.538377 0.878475 0.094 Uiso 1 1 calc R U . . .
H43C H 0.961341 0.570669 0.811890 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7328(3) 0.2787(2) 0.51135(18) 0.0314(6) Uani 1 1 d . . . . .
H44 H 0.668038 0.258228 0.538476 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6876(3) 0.3073(3) 0.4336(2) 0.0459(9) Uani 1 1 d . . . . .
H45A H 0.749685 0.331115 0.407442 0.069 Uiso 1 1 calc R U . . .
H45B H 0.638659 0.353159 0.443504 0.069 Uiso 1 1 calc R U . . .
H45C H 0.645347 0.256080 0.399880 0.069 Uiso 1 1 calc R U . . .
C46 C 0.7992(3) 0.2000(2) 0.4954(3) 0.0505(9) Uani 1 1 d . . . . .
H46A H 0.750349 0.150440 0.463929 0.076 Uiso 1 1 calc R U . . .
H46B H 0.828238 0.181606 0.545317 0.076 Uiso 1 1 calc R U . . .
H46C H 0.861290 0.217782 0.466594 0.076 Uiso 1 1 calc R U . . .
C47 C 0.3396(2) 0.2746(2) 0.63857(17) 0.0277(6) Uani 1 1 d . . . . .
C48 C 0.2599(3) 0.3239(2) 0.6690(2) 0.0402(7) Uani 1 1 d . . . . .
C49 C 0.1499(3) 0.3080(3) 0.6329(2) 0.0452(8) Uani 1 1 d . . . . .
H49 H 0.095899 0.342536 0.652077 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1187(3) 0.2432(2) 0.5703(2) 0.0403(8) Uani 1 1 d . . . . .
H50 H 0.043788 0.233544 0.546010 0.048 Uiso 1 1 calc R U . . .
C51 C 0.1962(3) 0.1922(2) 0.54248(18) 0.0338(7) Uani 1 1 d . . . . .
H51 H 0.173458 0.146359 0.499955 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3072(2) 0.20655(19) 0.57568(16) 0.0269(6) Uani 1 1 d . . . . .
C56 C 0.3898(3) 0.1486(2) 0.54309(17) 0.0305(6) Uani 1 1 d . . . . .
H56 H 0.461003 0.161429 0.579412 0.037 Uiso 1 1 calc R U . . .
C57 C 0.4143(3) 0.1714(2) 0.46239(19) 0.0395(7) Uani 1 1 d . . . . .
H57A H 0.466743 0.132889 0.441995 0.059 Uiso 1 1 calc R U . . .
H57B H 0.447086 0.233500 0.467031 0.059 Uiso 1 1 calc R U . . .
H57C H 0.344960 0.162483 0.426363 0.059 Uiso 1 1 calc R U . . .
C58 C 0.3490(3) 0.0496(2) 0.5385(2) 0.0478(9) Uani 1 1 d . . . . .
H58A H 0.281409 0.034709 0.500945 0.072 Uiso 1 1 calc R U . . .
H58B H 0.332664 0.036013 0.590457 0.072 Uiso 1 1 calc R U . . .
H58C H 0.406988 0.014786 0.521278 0.072 Uiso 1 1 calc R U . . .
C24A C -0.117(2) 0.3267(18) 0.0199(19) 0.039(4) Uani 0.32(6) 1 d D U P B 1
H24A H -0.077723 0.336242 0.074737 0.047 Uiso 0.32(6) 1 calc R U P B 1
C25A C -0.160(4) 0.4142(18) 0.0065(19) 0.054(5) Uani 0.32(6) 1 d D U P B 1
H25A H -0.098019 0.462096 0.016385 0.080 Uiso 0.32(6) 1 calc R U P B 1
H25B H -0.215242 0.426482 0.042363 0.080 Uiso 0.32(6) 1 calc R U P B 1
H25C H -0.194880 0.410295 -0.047875 0.080 Uiso 0.32(6) 1 calc R U P B 1
C26A C -0.028(3) 0.307(2) -0.0329(19) 0.048(4) Uani 0.32(6) 1 d D U P B 1
H26A H -0.061791 0.297463 -0.087862 0.073 Uiso 0.32(6) 1 calc R U P B 1
H26B H 0.003913 0.254027 -0.019609 0.073 Uiso 0.32(6) 1 calc R U P B 1
H26C H 0.030535 0.357702 -0.025356 0.073 Uiso 0.32(6) 1 calc R U P B 1
C53A C 0.300(3) 0.410(2) 0.732(2) 0.050(6) Uani 0.41(6) 1 d . . P C 1
H53A H 0.372638 0.399804 0.760061 0.060 Uiso 0.41(6) 1 calc R U P C 1
C54A C 0.217(2) 0.409(3) 0.790(2) 0.089(9) Uani 0.41(6) 1 d . . P C 1
H54A H 0.146852 0.426506 0.767065 0.133 Uiso 0.41(6) 1 calc R U P C 1
H54B H 0.246633 0.450769 0.837234 0.133 Uiso 0.41(6) 1 calc R U P C 1
H54C H 0.203047 0.349160 0.805350 0.133 Uiso 0.41(6) 1 calc R U P C 1
C55A C 0.319(3) 0.4961(18) 0.699(2) 0.074(6) Uani 0.41(6) 1 d . . P C 1
H55A H 0.377725 0.493191 0.664321 0.112 Uiso 0.41(6) 1 calc R U P C 1
H55B H 0.341388 0.544362 0.741779 0.112 Uiso 0.41(6) 1 calc R U P C 1
H55C H 0.249919 0.507005 0.668420 0.112 Uiso 0.41(6) 1 calc R U P C 1
C24 C -0.1383(14) 0.3393(7) 0.0295(10) 0.041(2) Uani 0.68(6) 1 d D U P B 2
H24 H -0.100171 0.349737 0.084594 0.049 Uiso 0.68(6) 1 calc R U P B 2
C25 C -0.199(2) 0.4196(8) 0.0146(9) 0.058(3) Uani 0.68(6) 1 d D U P B 2
H25D H -0.146669 0.473998 0.028118 0.086 Uiso 0.68(6) 1 calc R U P B 2
H25E H -0.260091 0.422191 0.047015 0.086 Uiso 0.68(6) 1 calc R U P B 2
H25F H -0.229065 0.414048 -0.040998 0.086 Uiso 0.68(6) 1 calc R U P B 2
C26 C -0.0510(15) 0.3275(12) -0.0258(9) 0.048(3) Uani 0.68(6) 1 d D U P B 2
H26D H -0.087435 0.312971 -0.079844 0.072 Uiso 0.68(6) 1 calc R U P B 2
H26E H -0.008746 0.279347 -0.011880 0.072 Uiso 0.68(6) 1 calc R U P B 2
H26F H -0.000221 0.382669 -0.021256 0.072 Uiso 0.68(6) 1 calc R U P B 2
C53 C 0.2862(16) 0.3836(15) 0.7455(12) 0.041(3) Uani 0.59(6) 1 d . . P C 2
H53 H 0.362881 0.375261 0.768302 0.050 Uiso 0.59(6) 1 calc R U P C 2
C54 C 0.2075(14) 0.367(2) 0.8085(10) 0.074(5) Uani 0.59(6) 1 d . . P C 2
H54D H 0.131225 0.374088 0.787871 0.111 Uiso 0.59(6) 1 calc R U P C 2
H54E H 0.231711 0.409239 0.855755 0.111 Uiso 0.59(6) 1 calc R U P C 2
H54F H 0.209733 0.306259 0.821601 0.111 Uiso 0.59(6) 1 calc R U P C 2
C55 C 0.2896(19) 0.4798(11) 0.7289(17) 0.068(5) Uani 0.59(6) 1 d . . P C 2
H55D H 0.341021 0.490512 0.690132 0.102 Uiso 0.59(6) 1 calc R U P C 2
H55E H 0.315126 0.519653 0.777621 0.102 Uiso 0.59(6) 1 calc R U P C 2
H55F H 0.214905 0.491015 0.708273 0.102 Uiso 0.59(6) 1 calc R U P C 2
C65B C 0.5462(2) 0.64737(19) -0.03845(13) 0.040(3) Uani 0.1573(15) 1 d D U P D
-4
H H 0.4922(3) 0.69040(15) -0.0359(3) 0.060 Uiso 0.1573(15) 1 d D U P D -4
HA H 0.6188(2) 0.6743(2) -0.0109(3) 0.060 Uiso 0.1573(15) 1 d D U P D -4
HB H 0.5529(5) 0.6262(2) -0.09328(14) 0.060 Uiso 0.1573(15) 1 d D U P D -4
C65 C 0.41999(17) 0.3203(2) -0.04575(14) 0.039(2) Uani 0.2382(15) 1 d D U P E
-3
HC H 0.4587(4) 0.28047(13) -0.0148(2) 0.059 Uiso 0.2382(15) 1 d D U P E -3
HD H 0.33952(19) 0.3019(2) -0.0526(4) 0.059 Uiso 0.2382(15) 1 d D U P E -3
HE H 0.4475(4) 0.3204(2) -0.09701(13) 0.059 Uiso 0.2382(15) 1 d D U P E -3
C59 C 0.4429(4) 0.41344(11) -0.00221(18) 0.0502(19) Uani 0.3955(14) 1 d D U P F
-1
C60 C 0.4262(9) 0.4292(4) 0.0756(4) 0.0506(19) Uani 0.3955(14) 1 d D U P F -1
HF H 0.401919 0.380709 0.101959 0.061 Uiso 0.3955(14) 1 calc R U P F -1
C61 C 0.4441(8) 0.5145(4) 0.1166(4) 0.0503(18) Uani 0.3955(14) 1 d D U P F -1
HG H 0.427039 0.525026 0.168975 0.060 Uiso 0.3955(14) 1 calc R U P F -1
C62 C 0.4873(8) 0.5834(5) 0.0794(3) 0.0486(18) Uani 0.3955(14) 1 d D U P F -1
HH H 0.504776 0.641267 0.107612 0.058 Uiso 0.3955(14) 1 calc R U P F -1
C63 C 0.5053(3) 0.56898(13) 0.00152(15) 0.052(2) Uani 0.3955(14) 1 d D U P F -1
C64 C 0.4845(8) 0.4839(2) -0.0384(4) 0.0522(18) Uani 0.3955(14) 1 d D U P F -1
HI H 0.499091 0.473704 -0.091429 0.063 Uiso 0.3955(14) 1 calc R U P F -1
C59A C 0.3340(14) 0.3369(13) -0.0095(12) 0.044(3) Uani 0.1045(14) 1 d G U P F
-2
C60A C 0.3293(16) 0.4163(13) 0.0373(13) 0.045(3) Uani 0.1045(14) 1 d DG U P F
-2
HJ H 0.261426 0.441684 0.036876 0.054 Uiso 0.1045(14) 1 calc R U P F -2
C61A C 0.4241(19) 0.4586(12) 0.0848(13) 0.047(3) Uani 0.1045(14) 1 d G U P F -2
HK H 0.420887 0.512893 0.116847 0.056 Uiso 0.1045(14) 1 calc R U P F -2
C62A C 0.5234(16) 0.4215(15) 0.0855(13) 0.047(3) Uani 0.1045(14) 1 d G U P F -2
HL H 0.588166 0.450405 0.117955 0.056 Uiso 0.1045(14) 1 calc R U P F -2
C63A C 0.5281(14) 0.3421(15) 0.0386(13) 0.047(3) Uani 0.1045(14) 1 d G U P F -2
HM H 0.595986 0.316710 0.039091 0.056 Uiso 0.1045(14) 1 calc R U P F -2
C64A C 0.4334(16) 0.2998(12) -0.0089(12) 0.046(3) Uani 0.1045(14) 1 d DG U P F
-2
HN H 0.436527 0.245500 -0.040881 0.055 Uiso 0.1045(14) 1 calc R U P F -2
C65A C 0.229(3) 0.287(2) -0.055(2) 0.044(5) Uani 0.1045(14) 1 d D U P F -2
HO H 0.196205 0.243812 -0.023843 0.066 Uiso 0.1045(14) 1 calc R U P F -2
HP H 0.247707 0.254915 -0.104045 0.066 Uiso 0.1045(14) 1 calc R U P F -2
HQ H 0.176394 0.328161 -0.068109 0.066 Uiso 0.1045(14) 1 calc R U P F -2
HR H 0.436(2) 0.35458(16) -0.0284(5) 0.053 Uiso 0.1573(15) 1 d D U P D -4
HS H 0.5307(9) 0.6172(2) -0.0247(3) 0.053 Uiso 0.2382(15) 1 d D U P E -3


_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
Cs1 C6 3.589(3) 2 ?
Cs1 C7 3.610(3) 2 ?
Cs1 C8 3.608(3) 2 ?
Cs1 C9 3.642(3) 2 ?
Cs1 C10 3.638(3) 2 ?
Cs1 C11 3.616(3) 2 ?
Cs1 C18 3.584(3) . ?
Cs1 C19 3.539(3) . ?
Cs1 C20 3.486(4) . ?
Cs1 C21 3.488(4) . ?
Cs1 C22 3.531(4) . ?
Cs1 C23 3.595(3) . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 C31 1.412(4) . ?
Cs2 H1A 3.22(4) . ?
Cs2 H1B 3.46(5) . ?
Cs2 Al2 4.1626(9) 2_666 ?
Cs2 Al2 4.0123(8) . ?
Cs2 C35 3.794(3) 2_666 ?
Cs2 C36 3.789(3) 2_666 ?
Cs2 C37 3.759(3) 2_666 ?
Cs2 C38 3.746(3) 2_666 ?
Cs2 C39 3.746(3) 2_666 ?
Cs2 C40 3.772(3) 2_666 ?
Cs2 C47 3.872(3) . ?
Cs2 C48 3.870(4) . ?
Cs2 C49 3.842(4) . ?
Cs2 C50 3.867(3) . ?
Al1 N1 1.880(2) . ?
Al1 N2 1.883(3) . ?
Al2 N3 1.884(2) . ?
Al2 N4 1.878(3) . ?
N1 C2 1.395(4) . ?
N1 C6 1.433(4) . ?
N2 C4 1.390(4) . ?
N2 C18 1.434(4) . ?
N3 C31 1.395(3) . ?
N3 C35 1.424(4) . ?
N4 C33 1.390(4) . ?
N4 C47 1.432(4) . ?
C1 H1A 0.94(4) . ?
C1 H1B 0.92(5) . ?
C1 C2 1.385(4) . ?
C2 C3 1.432(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 C5 1.476(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(4) . ?
C6 C11 1.421(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.523(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 C15 1.518(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.537(4) . ?
C12 C14 1.524(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.528(5) . ?
C15 C17 1.530(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.413(4) . ?
C18 C23 1.404(4) . ?
C19 C20 1.395(5) . ?
C19 C24A 1.555(14) . ?
C19 C24 1.516(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 C27 1.516(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(5) . ?
C27 C29 1.528(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.422(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 C34 1.456(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9500 . ?
C34 H34E 0.9500 . ?
C35 C36 1.417(4) . ?
C35 C40 1.405(4) . ?
C36 C37 1.394(5) . ?
C36 C41 1.515(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(4) . ?
C40 C44 1.526(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.531(5) . ?
C41 C43 1.523(5) . ?
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 H44 1.0000 . ?
C44 C45 1.525(4) . ?
C44 C46 1.535(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.402(5) . ?
C47 C52 1.406(4) . ?
C48 C49 1.398(5) . ?
C48 C53A 1.60(3) . ?
C48 C53 1.500(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(4) . ?
C52 C56 1.521(4) . ?
C56 H56 1.0000 . ?
C56 C57 1.528(4) . ?
C56 C58 1.532(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C24A H24A 1.0000 . ?
C24A C25A 1.522(14) . ?
C24A C26A 1.519(14) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C53A H53A 1.0000 . ?
C53A C54A 1.51(3) . ?
C53A C55A 1.50(2) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(8) . ?
C24 C26 1.516(9) . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.552(17) . ?
C53 C55 1.528(15) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C65B H 0.98000(10) . ?
C65B HA 0.98000(11) . ?
C65B HB 0.98000(11) . ?
C65 HC 0.98000(10) . ?
C65 HD 0.98000(11) . ?
C65 HE 0.98000(11) . ?
C59 C60 1.380(5) . ?
C59 C64 1.383(5) . ?
C59 HR 0.95000(11) . ?
C60 HF 0.9500 . ?
C60 C61 1.394(7) . ?
C61 HG 0.9500 . ?
C61 C62 1.382(7) . ?
C62 HH 0.9500 . ?
C62 C63 1.383(5) . ?
C63 C64 1.385(4) . ?
C63 HS 0.95000(11) . ?
C64 HI 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C59A C65A 1.51(4) . ?
C60A HJ 0.9500 . ?
C60A C61A 1.3900 . ?
C61A HK 0.9500 . ?
C61A C62A 1.3900 . ?
C62A HL 0.9500 . ?
C62A C63A 1.3900 . ?
C63A HM 0.9500 . ?
C63A C64A 1.3900 . ?
C64A HN 0.9500 . ?
C65A HO 0.9800 . ?
C65A HP 0.9800 . ?
C65A HQ 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
C6 Cs1 C7 22.57(7) 2 2 ?
C6 Cs1 C8 39.27(7) 2 2 ?
C6 Cs1 C9 45.68(7) 2 2 ?
C6 Cs1 C10 39.21(6) 2 2 ?
C6 Cs1 C11 22.75(6) 2 2 ?
C6 Cs1 C23 136.14(7) 2 . ?
C7 Cs1 C9 39.10(7) 2 2 ?
C7 Cs1 C10 45.32(7) 2 2 ?
C7 Cs1 C11 39.56(6) 2 2 ?
C8 Cs1 C7 22.29(7) 2 2 ?
C8 Cs1 C9 22.03(7) 2 2 ?
C8 Cs1 C10 38.53(7) 2 2 ?
C8 Cs1 C11 45.43(7) 2 2 ?
C10 Cs1 C9 21.94(8) 2 2 ?
C11 Cs1 C9 39.01(7) 2 2 ?
C11 Cs1 C10 22.13(7) 2 2 ?
C18 Cs1 C6 158.67(7) . 2 ?
C18 Cs1 C7 137.84(7) . 2 ?
C18 Cs1 C8 127.73(7) . 2 ?
C18 Cs1 C9 131.72(7) . 2 ?
C18 Cs1 C10 148.46(7) . 2 ?
C18 Cs1 C11 170.42(7) . 2 ?
C18 Cs1 C23 22.55(7) . . ?
C19 Cs1 C6 161.33(7) . 2 ?
C19 Cs1 C7 141.17(8) . 2 ?
C19 Cs1 C8 122.22(7) . 2 ?
C19 Cs1 C9 116.79(7) . 2 ?
C19 Cs1 C10 127.98(7) . 2 ?
C19 Cs1 C11 149.42(7) . 2 ?
C19 Cs1 C18 22.87(7) . . ?
C19 Cs1 C23 40.12(7) . . ?
C20 Cs1 C6 138.48(7) . 2 ?
C20 Cs1 C7 120.06(8) . 2 ?
C20 Cs1 C8 99.70(7) . 2 ?
C20 Cs1 C9 94.44(7) . 2 ?
C20 Cs1 C10 108.57(7) . 2 ?
C20 Cs1 C11 130.68(7) . 2 ?
C20 Cs1 C18 39.91(7) . . ?
C20 Cs1 C19 22.89(8) . . ?
C20 Cs1 C21 22.82(9) . . ?
C20 Cs1 C22 39.82(9) . . ?
C20 Cs1 C23 46.51(8) . . ?
C21 Cs1 C6 122.42(8) . 2 ?
C21 Cs1 C7 100.98(8) . 2 ?
C21 Cs1 C8 83.63(8) . 2 ?
C21 Cs1 C9 85.59(8) . 2 ?
C21 Cs1 C10 105.01(8) . 2 ?
C21 Cs1 C11 124.58(7) . 2 ?
C21 Cs1 C18 46.36(7) . . ?
C21 Cs1 C19 40.21(8) . . ?
C21 Cs1 C22 22.67(8) . . ?
C21 Cs1 C23 40.00(7) . . ?
C22 Cs1 C6 121.76(7) . 2 ?
C22 Cs1 C7 99.32(7) . 2 ?
C22 Cs1 C8 88.69(7) . 2 ?
C22 Cs1 C9 98.28(7) . 2 ?
C22 Cs1 C10 119.94(7) . 2 ?
C22 Cs1 C11 134.08(7) . 2 ?
C22 Cs1 C18 39.55(7) . . ?
C22 Cs1 C19 46.47(8) . . ?
C22 Cs1 C23 22.64(7) . . ?
C23 Cs1 C7 115.75(7) . 2 ?
C23 Cs1 C8 109.66(7) . 2 ?
C23 Cs1 C9 120.91(7) . 2 ?
C23 Cs1 C10 142.57(7) . 2 ?
C23 Cs1 C11 154.50(7) . 2 ?
H30A C30 H30B 120.0 . . ?
H30C C30 H30D 109.5 . . ?
H30C C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C31 C30 H30A 120.0 . . ?
C31 C30 H30B 120.0 . . ?
C31 C30 H30C 109.5 . . ?
C31 C30 H30D 109.5 . . ?
C31 C30 H30E 109.5 . . ?
H1A Cs2 H1B 27.2(10) . . ?
Al2 Cs2 H1A 127.1(7) . . ?
Al2 Cs2 H1A 129.8(7) 2_666 . ?
Al2 Cs2 H1B 107.5(8) . . ?
Al2 Cs2 H1B 126.8(8) 2_666 . ?
Al2 Cs2 Al2 96.687(16) . 2_666 ?
C35 Cs2 H1A 98.5(7) 2_666 . ?
C35 Cs2 H1B 112.9(8) 2_666 . ?
C35 Cs2 Al2 41.12(5) 2_666 2_666 ?
C35 Cs2 Al2 134.22(4) 2_666 . ?
C35 Cs2 C47 164.23(7) 2_666 . ?
C35 Cs2 C48 145.14(7) 2_666 . ?
C35 Cs2 C49 135.09(7) 2_666 . ?
C35 Cs2 C50 137.42(6) 2_666 . ?
C36 Cs2 H1A 78.1(7) 2_666 . ?
C36 Cs2 H1B 91.4(8) 2_666 . ?
C36 Cs2 Al2 55.89(5) 2_666 2_666 ?
C36 Cs2 Al2 152.58(5) 2_666 . ?
C36 Cs2 C35 21.53(6) 2_666 2_666 ?
C36 Cs2 C47 165.45(6) 2_666 . ?
C36 Cs2 C48 148.63(7) 2_666 . ?
C36 Cs2 C49 130.06(7) 2_666 . ?
C36 Cs2 C50 123.35(6) 2_666 . ?
C37 Cs2 H1A 61.8(7) 2_666 . ?
C37 Cs2 H1B 81.5(8) 2_666 . ?
C37 Cs2 Al2 170.87(5) 2_666 . ?
C37 Cs2 Al2 76.41(5) 2_666 2_666 ?
C37 Cs2 C35 37.38(6) 2_666 2_666 ?
C37 Cs2 C36 21.28(7) 2_666 2_666 ?
C37 Cs2 C40 43.65(7) 2_666 2_666 ?
C37 Cs2 C47 144.29(7) 2_666 . ?
C37 Cs2 C48 128.62(7) 2_666 . ?
C37 Cs2 C49 109.03(7) 2_666 . ?
C37 Cs2 C50 102.63(7) 2_666 . ?
C38 Cs2 H1A 67.0(7) 2_666 . ?
C38 Cs2 H1B 91.9(8) 2_666 . ?
C38 Cs2 Al2 154.14(6) 2_666 . ?
C38 Cs2 Al2 84.29(5) 2_666 2_666 ?
C38 Cs2 C35 43.38(6) 2_666 2_666 ?
C38 Cs2 C36 37.31(7) 2_666 2_666 ?
C38 Cs2 C37 21.14(8) 2_666 2_666 ?
C38 Cs2 C39 21.46(7) 2_666 2_666 ?
C38 Cs2 C40 37.62(6) 2_666 2_666 ?
C38 Cs2 C47 130.64(7) 2_666 . ?
C38 Cs2 C48 111.38(7) 2_666 . ?
C38 Cs2 C49 94.29(7) 2_666 . ?
C38 Cs2 C50 94.13(7) 2_666 . ?
C39 Cs2 H1A 87.8(7) 2_666 . ?
C39 Cs2 H1B 113.3(8) 2_666 . ?
C39 Cs2 Al2 135.17(5) 2_666 . ?
C39 Cs2 Al2 73.13(5) 2_666 2_666 ?
C39 Cs2 C35 37.36(7) 2_666 2_666 ?
C39 Cs2 C36 43.60(7) 2_666 2_666 ?
C39 Cs2 C37 37.38(7) 2_666 2_666 ?
C39 Cs2 C40 21.43(6) 2_666 2_666 ?
C39 Cs2 C47 130.10(7) 2_666 . ?
C39 Cs2 C48 109.26(7) 2_666 . ?
C39 Cs2 C49 97.93(7) 2_666 . ?
C39 Cs2 C50 104.88(7) 2_666 . ?
C40 Cs2 H1A 103.5(7) 2_666 . ?
C40 Cs2 H1B 125.2(8) 2_666 . ?
C40 Cs2 Al2 51.78(5) 2_666 2_666 ?
C40 Cs2 Al2 127.27(4) 2_666 . ?
C40 Cs2 C35 21.41(7) 2_666 2_666 ?
C40 Cs2 C36 37.78(6) 2_666 2_666 ?
C40 Cs2 C47 143.05(6) 2_666 . ?
C40 Cs2 C48 123.90(7) 2_666 . ?
C40 Cs2 C49 117.11(7) 2_666 . ?
C40 Cs2 C50 126.19(7) 2_666 . ?
C47 Cs2 H1A 89.1(7) . . ?
C47 Cs2 H1B 79.8(8) . . ?
C47 Cs2 Al2 138.51(4) . 2_666 ?
C47 Cs2 Al2 41.90(4) . . ?
C48 Cs2 H1A 86.8(7) . . ?
C48 Cs2 H1B 87.1(8) . . ?
C48 Cs2 Al2 143.16(6) . 2_666 ?
C48 Cs2 Al2 54.68(5) . . ?
C48 Cs2 C47 20.86(7) . . ?
C49 Cs2 H1A 68.3(7) . . ?
C49 Cs2 H1B 75.2(8) . . ?
C49 Cs2 Al2 157.96(6) . 2_666 ?
C49 Cs2 Al2 75.20(5) . . ?
C49 Cs2 C47 36.44(7) . . ?
C49 Cs2 C48 20.89(7) . . ?
C49 Cs2 C50 20.48(8) . . ?
C50 Cs2 H1A 50.6(7) . . ?
C50 Cs2 H1B 54.7(8) . . ?
C50 Cs2 Al2 177.80(6) . 2_666 ?
C50 Cs2 Al2 84.06(5) . . ?
C50 Cs2 C47 42.17(6) . . ?
C50 Cs2 C48 36.29(7) . . ?
Cs1 Al1 Cs1 86.148(18) 2 . ?
N1 Al1 Cs1 176.15(8) . . ?
N1 Al1 Cs1 90.44(8) . 2 ?
N1 Al1 N2 95.60(11) . . ?
N2 Al1 Cs1 86.73(7) . . ?
N2 Al1 Cs1 154.03(8) . 2 ?
Cs2 Al2 Cs2 83.313(16) . 2_666 ?
N3 Al2 Cs2 88.96(8) . 2_666 ?
N3 Al2 Cs2 162.55(9) . . ?
N4 Al2 Cs2 93.43(8) . . ?
N4 Al2 Cs2 175.47(8) . 2_666 ?
N4 Al2 N3 95.03(11) . . ?
C2 N1 Al1 127.2(2) . . ?
C2 N1 C6 116.1(2) . . ?
C6 N1 Al1 116.06(18) . . ?
C4 N2 Al1 126.2(2) . . ?
C4 N2 C18 117.3(3) . . ?
C18 N2 Al1 115.77(19) . . ?
C31 N3 Al2 128.14(19) . . ?
C31 N3 C35 115.7(2) . . ?
C35 N3 Al2 115.97(17) . . ?
C33 N4 Al2 126.8(2) . . ?
C33 N4 C47 116.2(2) . . ?
C47 N4 Al2 116.38(18) . . ?
H1A C1 H1B 117(4) . . ?
C2 C1 H1A 117(2) . . ?
C2 C1 H1B 125(3) . . ?
N1 C2 C3 118.9(2) . . ?
C1 C2 N1 122.0(3) . . ?
C1 C2 C3 119.1(3) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 C2 129.4(3) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 N2 121.7(3) . . ?
C3 C4 C5 119.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 Cs1 108.43(15) . 2 ?
C7 C6 Cs1 79.55(16) . 2 ?
C7 C6 N1 121.3(3) . . ?
C7 C6 C11 119.5(3) . . ?
C11 C6 Cs1 79.71(17) . 2 ?
C11 C6 N1 119.1(3) . . ?
C6 C7 Cs1 77.87(16) . 2 ?
C6 C7 C12 122.1(3) . . ?
C8 C7 Cs1 78.78(17) . 2 ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C12 118.8(3) . . ?
C12 C7 Cs1 113.35(17) . 2 ?
Cs1 C8 H8 111.6 2 . ?
C7 C8 Cs1 78.93(17) . 2 ?
C7 C8 H8 119.2 . . ?
C9 C8 Cs1 80.38(18) . 2 ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
Cs1 C9 H9 113.8 2 . ?
C8 C9 Cs1 77.59(17) . 2 ?
C8 C9 H9 120.4 . . ?
C10 C9 Cs1 78.86(17) . 2 ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
Cs1 C10 H10 113.8 2 . ?
C9 C10 Cs1 79.20(17) . 2 ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 Cs1 78.04(16) . 2 ?
C11 C10 H10 119.3 . . ?
C6 C11 Cs1 77.55(16) . 2 ?
C6 C11 C15 121.9(3) . . ?
C10 C11 Cs1 79.82(17) . 2 ?
C10 C11 C6 119.1(3) . . ?
C10 C11 C15 119.0(3) . . ?
C15 C11 Cs1 111.34(18) . 2 ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 110.4(3) . . ?
C7 C12 C14 111.7(3) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 111.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 111.2(3) . . ?
C11 C15 C17 112.0(3) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.0(3) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 Cs1 113.20(18) . . ?
C19 C18 Cs1 76.81(18) . . ?
C19 C18 N2 119.9(3) . . ?
C23 C18 Cs1 79.16(17) . . ?
C23 C18 N2 119.3(2) . . ?
C23 C18 C19 120.7(3) . . ?
C18 C19 Cs1 80.32(19) . . ?
C18 C19 C24A 119.2(11) . . ?
C18 C19 C24 121.7(6) . . ?
C20 C19 Cs1 76.4(2) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C24A 120.9(11) . . ?
C20 C19 C24 119.6(6) . . ?
C24A C19 Cs1 102.2(16) . . ?
C24 C19 Cs1 116.2(8) . . ?
Cs1 C20 H20 111.4 . . ?
C19 C20 Cs1 80.7(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 Cs1 78.7(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
Cs1 C21 H21 111.4 . . ?
C20 C21 Cs1 78.5(2) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 Cs1 80.4(2) . . ?
C22 C21 H21 120.0 . . ?
Cs1 C22 H22 112.8 . . ?
C21 C22 Cs1 76.9(2) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 Cs1 81.2(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 Cs1 78.28(17) . . ?
C18 C23 C27 122.3(3) . . ?
C22 C23 Cs1 76.13(19) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C27 119.3(3) . . ?
C27 C23 Cs1 117.1(2) . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 110.8(3) . . ?
C23 C27 C29 112.5(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 C32 119.2(3) . . ?
N3 C31 C30 121.8(3) . . ?
N3 C31 C32 119.0(2) . . ?
C31 C32 H32 115.5 . . ?
C33 C32 C31 129.1(3) . . ?
C33 C32 H32 115.5 . . ?
N4 C33 C34 119.3(3) . . ?
C32 C33 N4 121.5(3) . . ?
C32 C33 C34 119.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34D 120.0 . . ?
C33 C34 H34E 120.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 120.0 . . ?
N3 C35 Cs2 112.70(16) . 2_666 ?
C36 C35 Cs2 79.07(15) . 2_666 ?
C36 C35 N3 119.7(3) . . ?
C40 C35 Cs2 78.45(15) . 2_666 ?
C40 C35 N3 119.9(3) . . ?
C40 C35 C36 120.3(3) . . ?
C35 C36 Cs2 79.40(15) . 2_666 ?
C35 C36 C41 120.9(3) . . ?
C37 C36 Cs2 78.13(17) . 2_666 ?
C37 C36 C35 118.9(3) . . ?
C37 C36 C41 120.2(3) . . ?
C41 C36 Cs2 111.12(19) . 2_666 ?
Cs2 C37 H37 111.2 2_666 . ?
C36 C37 Cs2 80.59(17) . 2_666 ?
C36 C37 H37 119.5 . . ?
C38 C37 Cs2 78.88(18) . 2_666 ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.5 . . ?
Cs2 C38 H38 111.2 2_666 . ?
C37 C38 Cs2 79.97(19) . 2_666 ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 Cs2 79.29(18) . 2_666 ?
C39 C38 H38 119.8 . . ?
Cs2 C39 H39 110.9 2_666 . ?
C38 C39 Cs2 79.25(19) . 2_666 ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 Cs2 80.35(18) . 2_666 ?
C40 C39 H39 119.8 . . ?
C35 C40 Cs2 80.15(16) . 2_666 ?
C35 C40 C44 122.4(3) . . ?
C39 C40 Cs2 78.22(17) . 2_666 ?
C39 C40 C35 119.0(3) . . ?
C39 C40 C44 118.6(3) . . ?
C44 C40 Cs2 112.64(17) . 2_666 ?
C36 C41 H41 108.2 . . ?
C36 C41 C42 109.3(3) . . ?
C36 C41 C43 112.6(3) . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C43 C41 C42 110.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 108.0 . . ?
C40 C44 C46 112.0(3) . . ?
C45 C44 C40 111.1(3) . . ?
C45 C44 H44 108.0 . . ?
C45 C44 C46 109.5(3) . . ?
C46 C44 H44 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 Cs2 108.29(17) . . ?
C48 C47 Cs2 79.47(19) . . ?
C48 C47 N4 120.9(3) . . ?
C48 C47 C52 120.1(3) . . ?
C52 C47 Cs2 82.00(16) . . ?
C52 C47 N4 119.0(3) . . ?
C47 C48 Cs2 79.67(19) . . ?
C47 C48 C53A 119.4(11) . . ?
C47 C48 C53 121.4(8) . . ?
C49 C48 Cs2 78.4(2) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 C53A 120.4(11) . . ?
C49 C48 C53 119.1(8) . . ?
C53A C48 Cs2 101.1(16) . . ?
C53 C48 Cs2 119.5(9) . . ?
Cs2 C49 H49 109.1 . . ?
C48 C49 Cs2 80.7(2) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 Cs2 80.8(2) . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
Cs2 C50 H50 109.5 . . ?
C49 C50 Cs2 78.7(2) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(3) . . ?
C51 C50 Cs2 82.02(19) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(3) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C56 121.9(3) . . ?
C51 C52 C47 118.7(3) . . ?
C51 C52 C56 119.4(3) . . ?
C52 C56 H56 107.9 . . ?
C52 C56 C57 110.6(3) . . ?
C52 C56 C58 112.1(3) . . ?
C57 C56 H56 107.9 . . ?
C57 C56 C58 110.3(3) . . ?
C58 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C19 C24A H24A 105.7 . . ?
C25A C24A C19 110.2(17) . . ?
C25A C24A H24A 105.7 . . ?
C26A C24A C19 118(2) . . ?
C26A C24A H24A 105.7 . . ?
C26A C24A C25A 110.8(15) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
Cs1 C26A H26A 67.3 . . ?
Cs1 C26A H26B 51.6 . . ?
Cs1 C26A H26C 152.3 . . ?
C24A C26A Cs1 97.0(13) . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C48 C53A H53A 106.9 . . ?
C54A C53A C48 105.8(17) . . ?
C54A C53A H53A 106.9 . . ?
C55A C53A C48 116(2) . . ?
C55A C53A H53A 106.9 . . ?
C55A C53A C54A 114.0(19) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C25 113.1(9) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 C19 107.5(8) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 111.0(7) . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C24 C26 H26D 109.5 . . ?
C24 C26 H26E 109.5 . . ?
C24 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C48 C53 H53 107.3 . . ?
C48 C53 C54 116.1(12) . . ?
C48 C53 C55 108.7(11) . . ?
C54 C53 H53 107.3 . . ?
C55 C53 H53 107.3 . . ?
C55 C53 C54 109.9(14) . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53 C55 H55D 109.5 . . ?
C53 C55 H55E 109.5 . . ?
C53 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
H C65B HA 110.1(2) . . ?
H C65B HB 110.1(2) . . ?
HA C65B HB 110.5(6) . . ?
HC C65 HD 110.1(2) . . ?
HC C65 HE 110.1(2) . . ?
HD C65 HE 110.1(2) . . ?
C60 C59 C64 118.5(4) . . ?
C59 C60 HF 119.2 . . ?
C59 C60 C61 121.5(5) . . ?
C61 C60 HF 119.2 . . ?
C60 C61 HG 120.7 . . ?
C62 C61 C60 118.6(6) . . ?
C62 C61 HG 120.7 . . ?
C61 C62 HH 119.7 . . ?
C61 C62 C63 120.6(5) . . ?
C63 C62 HH 119.7 . . ?
C62 C63 C64 119.6(4) . . ?
C59 C64 C63 120.9(5) . . ?
C59 C64 HI 119.5 . . ?
C63 C64 HI 119.5 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C65A 120.2(8) . . ?
C64A C59A C65A 119.6(8) . . ?
C59A C60A HJ 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C61A C60A HJ 120.0 . . ?
C60A C61A HK 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A HK 120.0 . . ?
C61A C62A HL 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A HL 120.0 . . ?
C62A C63A HM 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A HM 120.0 . . ?
C59A C64A HN 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A HN 120.0 . . ?
C59A C65A HO 109.5 . . ?
C59A C65A HP 109.5 . . ?
C59A C65A HQ 109.5 . . ?
HO C65A HP 109.5 . . ?
HO C65A HQ 109.5 . . ?
HP C65A HQ 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
Cs1 Al1 N1 C2 -165.0(2) 2 . . . ?
Cs1 Al1 N1 C6 6.00(19) 2 . . . ?
Cs1 Al1 N2 C4 -179.5(2) . . . . ?
Cs1 Al1 N2 C4 106.2(3) 2 . . . ?
Cs1 Al1 N2 C18 -63.7(3) 2 . . . ?
Cs1 Al1 N2 C18 10.56(19) . . . . ?
Cs1 C6 C7 C8 -69.7(2) 2 . . . ?
Cs1 C6 C7 C12 110.1(2) 2 . . . ?
Cs1 C6 C11 C10 70.7(2) 2 . . . ?
Cs1 C6 C11 C15 -107.6(3) 2 . . . ?
Cs1 C7 C8 C9 -71.3(3) 2 . . . ?
Cs1 C7 C12 C13 -21.6(3) 2 . . . ?
Cs1 C7 C12 C14 -145.6(2) 2 . . . ?
Cs1 C8 C9 C10 -69.5(3) 2 . . . ?
Cs1 C9 C10 C11 -68.7(3) 2 . . . ?
Cs1 C10 C11 C6 -69.5(2) 2 . . . ?
Cs1 C10 C11 C15 108.9(2) 2 . . . ?
Cs1 C11 C15 C16 27.1(3) 2 . . . ?
Cs1 C11 C15 C17 150.6(2) 2 . . . ?
Cs1 C18 C19 C20 68.6(3) . . . . ?
Cs1 C18 C19 C24A -98.7(18) . . . . ?
Cs1 C18 C19 C24 -114.9(10) . . . . ?
Cs1 C18 C23 C22 -67.0(3) . . . . ?
Cs1 C18 C23 C27 114.8(3) . . . . ?
Cs1 C19 C20 C21 70.6(4) . . . . ?
Cs1 C19 C24A C25A 134.7(15) . . . . ?
Cs1 C19 C24A C26A 6.2(19) . . . . ?
Cs1 C19 C24 C25 130.6(7) . . . . ?
Cs1 C19 C24 C26 7.6(10) . . . . ?
Cs1 C20 C21 C22 71.8(4) . . . . ?
Cs1 C21 C22 C23 71.0(3) . . . . ?
Cs1 C22 C23 C18 68.2(3) . . . . ?
Cs1 C22 C23 C27 -113.5(3) . . . . ?
Cs1 C23 C27 C28 -158.8(2) . . . . ?
Cs1 C23 C27 C29 -35.0(3) . . . . ?
C30 C31 C32 C33 -173.7(3) . . . . ?
Cs2 Al2 N3 C31 175.1(2) 2_666 . . . ?
Cs2 Al2 N3 C31 -121.4(3) . . . . ?
Cs2 Al2 N3 C35 53.1(4) . . . . ?
Cs2 Al2 N3 C35 -10.4(2) 2_666 . . . ?
Cs2 Al2 N4 C33 171.0(2) . . . . ?
Cs2 Al2 N4 C47 0.4(2) . . . . ?
Cs2 C35 C36 C37 -70.0(2) 2_666 . . . ?
Cs2 C35 C36 C41 108.4(3) 2_666 . . . ?
Cs2 C35 C40 C39 70.5(2) 2_666 . . . ?
Cs2 C35 C40 C44 -110.6(3) 2_666 . . . ?
Cs2 C36 C37 C38 -70.9(3) 2_666 . . . ?
Cs2 C36 C41 C42 -4.8(3) 2_666 . . . ?
Cs2 C36 C41 C43 -127.7(3) 2_666 . . . ?
Cs2 C37 C38 C39 -71.2(3) 2_666 . . . ?
Cs2 C38 C39 C40 -72.0(3) 2_666 . . . ?
Cs2 C39 C40 C35 -71.6(2) 2_666 . . . ?
Cs2 C39 C40 C44 109.5(2) 2_666 . . . ?
Cs2 C40 C44 C45 27.7(3) 2_666 . . . ?
Cs2 C40 C44 C46 150.5(2) 2_666 . . . ?
Cs2 C47 C48 C49 70.5(3) . . . . ?
Cs2 C47 C48 C53A -96.9(18) . . . . ?
Cs2 C47 C48 C53 -118.4(11) . . . . ?
Cs2 C47 C52 C51 -70.1(2) . . . . ?
Cs2 C47 C52 C56 109.8(2) . . . . ?
Cs2 C48 C49 C50 73.3(3) . . . . ?
Cs2 C48 C53A C54A 134.5(16) . . . . ?
Cs2 C48 C53A C55A 7(2) . . . . ?
Cs2 C48 C53 C54 139.3(10) . . . . ?
Cs2 C48 C53 C55 14.9(15) . . . . ?
Cs2 C49 C50 C51 73.8(3) . . . . ?
Cs2 C50 C51 C52 70.3(3) . . . . ?
Al1 N1 C2 C1 -171.2(2) . . . . ?
Al1 N1 C2 C3 10.2(4) . . . . ?
Al1 N1 C6 Cs1 -6.7(2) . . . 2 ?
Al1 N1 C6 C7 82.1(3) . . . . ?
Al1 N1 C6 C11 -95.0(3) . . . . ?
Al1 N2 C4 C3 3.3(4) . . . . ?
Al1 N2 C4 C5 -178.0(3) . . . . ?
Al1 N2 C18 Cs1 -12.9(2) . . . . ?
Al1 N2 C18 C19 -100.7(3) . . . . ?
Al1 N2 C18 C23 77.4(3) . . . . ?
Al2 N3 C31 C30 177.4(2) . . . . ?
Al2 N3 C31 C32 -2.3(4) . . . . ?
Al2 N3 C35 Cs2 12.4(2) . . . 2_666 ?
Al2 N3 C35 C36 102.5(3) . . . . ?
Al2 N3 C35 C40 -77.0(3) . . . . ?
Al2 N4 C33 C32 -4.7(4) . . . . ?
Al2 N4 C33 C34 175.9(2) . . . . ?
Al2 N4 C47 Cs2 -0.5(2) . . . . ?
Al2 N4 C47 C48 -89.0(3) . . . . ?
Al2 N4 C47 C52 90.4(3) . . . . ?
N1 Al1 N2 C4 3.5(3) . . . . ?
N1 Al1 N2 C18 -166.4(2) . . . . ?
N1 C2 C3 C4 -0.7(5) . . . . ?
N1 C6 C7 Cs1 -105.3(2) . . . 2 ?
N1 C6 C7 C8 -175.0(3) . . . . ?
N1 C6 C7 C12 4.8(4) . . . . ?
N1 C6 C11 Cs1 105.5(2) . . . 2 ?
N1 C6 C11 C10 176.2(2) . . . . ?
N1 C6 C11 C15 -2.1(4) . . . . ?
N2 Al1 N1 C2 -10.3(2) . . . . ?
N2 Al1 N1 C6 160.7(2) . . . . ?
N2 C18 C19 Cs1 109.4(3) . . . . ?
N2 C18 C19 C20 178.0(3) . . . . ?
N2 C18 C19 C24A 10.7(18) . . . . ?
N2 C18 C19 C24 -5.5(10) . . . . ?
N2 C18 C23 Cs1 -110.6(3) . . . . ?
N2 C18 C23 C22 -177.7(3) . . . . ?
N2 C18 C23 C27 4.1(5) . . . . ?
N3 Al2 N4 C33 6.2(3) . . . . ?
N3 Al2 N4 C47 -164.3(2) . . . . ?
N3 C31 C32 C33 6.1(5) . . . . ?
N3 C35 C36 Cs2 -110.0(2) . . . 2_666 ?
N3 C35 C36 C37 180.0(3) . . . . ?
N3 C35 C36 C41 -1.6(4) . . . . ?
N3 C35 C40 Cs2 109.7(2) . . . 2_666 ?
N3 C35 C40 C39 -179.8(3) . . . . ?
N3 C35 C40 C44 -1.0(4) . . . . ?
N4 Al2 N3 C31 -2.7(3) . . . . ?
N4 Al2 N3 C35 171.7(2) . . . . ?
N4 C47 C48 Cs2 105.1(3) . . . . ?
N4 C47 C48 C49 175.6(3) . . . . ?
N4 C47 C48 C53A 8.2(18) . . . . ?
N4 C47 C48 C53 -13.3(11) . . . . ?
N4 C47 C52 C51 -176.6(3) . . . . ?
N4 C47 C52 C56 3.3(4) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C2 N1 C6 Cs1 165.34(18) . . . 2 ?
C2 N1 C6 C7 -105.9(3) . . . . ?
C2 N1 C6 C11 77.0(3) . . . . ?
C2 C3 C4 N2 -6.2(5) . . . . ?
C2 C3 C4 C5 175.1(3) . . . . ?
C4 N2 C18 Cs1 176.21(19) . . . . ?
C4 N2 C18 C19 88.5(4) . . . . ?
C4 N2 C18 C23 -93.4(3) . . . . ?
C6 N1 C2 C1 17.8(4) . . . . ?
C6 N1 C2 C3 -160.9(3) . . . . ?
C6 C7 C8 Cs1 69.2(2) . . . 2 ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C6 C7 C12 C13 -111.6(3) . . . . ?
C6 C7 C12 C14 124.3(3) . . . . ?
C6 C11 C15 C16 115.4(3) . . . . ?
C6 C11 C15 C17 -121.1(3) . . . . ?
C7 C6 C11 Cs1 -71.7(2) . . . 2 ?
C7 C6 C11 C10 -0.9(4) . . . . ?
C7 C6 C11 C15 -179.2(3) . . . . ?
C7 C8 C9 Cs1 70.6(3) . . . 2 ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C7 C12 C13 68.1(4) . . . . ?
C8 C7 C12 C14 -55.9(4) . . . . ?
C8 C9 C10 Cs1 68.8(3) . . . 2 ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 Cs1 69.3(3) . . . 2 ?
C9 C10 C11 C6 -0.2(4) . . . . ?
C9 C10 C11 C15 178.1(3) . . . . ?
C10 C11 C15 C16 -62.9(4) . . . . ?
C10 C11 C15 C17 60.7(4) . . . . ?
C11 C6 C7 Cs1 71.7(2) . . . 2 ?
C11 C6 C7 C8 2.1(4) . . . . ?
C11 C6 C7 C12 -178.1(3) . . . . ?
C12 C7 C8 Cs1 -110.6(2) . . . 2 ?
C12 C7 C8 C9 178.0(3) . . . . ?
C18 N2 C4 C3 173.0(3) . . . . ?
C18 N2 C4 C5 -8.2(4) . . . . ?
C18 C19 C20 Cs1 -70.8(3) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C18 C19 C24A C25A -139.7(15) . . . . ?
C18 C19 C24A C26A 92(2) . . . . ?
C18 C19 C24 C25 -134.6(8) . . . . ?
C18 C19 C24 C26 102.4(10) . . . . ?
C18 C23 C27 C28 108.1(4) . . . . ?
C18 C23 C27 C29 -128.1(3) . . . . ?
C19 C18 C23 Cs1 67.4(3) . . . . ?
C19 C18 C23 C22 0.4(5) . . . . ?
C19 C18 C23 C27 -177.8(3) . . . . ?
C19 C20 C21 Cs1 -71.7(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C19 C24A C26A Cs1 -5.9(18) . . . . ?
C20 C19 C24A C25A 53(2) . . . . ?
C20 C19 C24A C26A -75(2) . . . . ?
C20 C19 C24 C25 41.8(11) . . . . ?
C20 C19 C24 C26 -81.2(9) . . . . ?
C20 C21 C22 Cs1 -70.7(4) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 Cs1 -68.8(4) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C27 177.7(3) . . . . ?
C22 C23 C27 C28 -70.1(4) . . . . ?
C22 C23 C27 C29 53.7(4) . . . . ?
C23 C18 C19 Cs1 -68.7(3) . . . . ?
C23 C18 C19 C20 -0.1(5) . . . . ?
C23 C18 C19 C24A -167.4(18) . . . . ?
C23 C18 C19 C24 176.4(10) . . . . ?
C31 N3 C35 Cs2 -172.42(18) . . . 2_666 ?
C31 N3 C35 C36 -82.3(3) . . . . ?
C31 N3 C35 C40 98.1(3) . . . . ?
C31 C32 C33 N4 -2.5(5) . . . . ?
C31 C32 C33 C34 176.9(3) . . . . ?
C33 N4 C47 Cs2 -172.03(19) . . . . ?
C33 N4 C47 C48 99.5(3) . . . . ?
C33 N4 C47 C52 -81.1(3) . . . . ?
C35 N3 C31 C30 2.9(4) . . . . ?
C35 N3 C31 C32 -176.8(3) . . . . ?
C35 C36 C37 Cs2 70.7(2) . . . 2_666 ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C35 C36 C41 C42 -94.9(4) . . . . ?
C35 C36 C41 C43 142.2(3) . . . . ?
C35 C40 C44 C45 120.3(3) . . . . ?
C35 C40 C44 C46 -116.9(3) . . . . ?
C36 C35 C40 Cs2 -69.9(2) . . . 2_666 ?
C36 C35 C40 C39 0.7(4) . . . . ?
C36 C35 C40 C44 179.5(3) . . . . ?
C36 C37 C38 Cs2 71.8(3) . . . 2_666 ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C36 C41 C42 83.4(4) . . . . ?
C37 C36 C41 C43 -39.4(4) . . . . ?
C37 C38 C39 Cs2 71.6(3) . . . 2_666 ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 Cs2 71.4(3) . . . 2_666 ?
C38 C39 C40 C35 -0.2(4) . . . . ?
C38 C39 C40 C44 -179.1(3) . . . . ?
C39 C40 C44 C45 -60.9(4) . . . . ?
C39 C40 C44 C46 61.9(4) . . . . ?
C40 C35 C36 Cs2 69.5(2) . . . 2_666 ?
C40 C35 C36 C37 -0.4(4) . . . . ?
C40 C35 C36 C41 177.9(3) . . . . ?
C41 C36 C37 Cs2 -107.7(3) . . . 2_666 ?
C41 C36 C37 C38 -178.6(3) . . . . ?
C47 N4 C33 C32 165.8(3) . . . . ?
C47 N4 C33 C34 -13.6(4) . . . . ?
C47 C48 C49 Cs2 -71.2(3) . . . . ?
C47 C48 C49 C50 2.1(6) . . . . ?
C47 C48 C53A C54A -141.3(19) . . . . ?
C47 C48 C53A C55A 91(2) . . . . ?
C47 C48 C53 C54 -124.7(14) . . . . ?
C47 C48 C53 C55 110.9(15) . . . . ?
C47 C52 C56 C57 -108.3(3) . . . . ?
C47 C52 C56 C58 128.2(3) . . . . ?
C48 C47 C52 C51 2.7(4) . . . . ?
C48 C47 C52 C56 -177.3(3) . . . . ?
C48 C49 C50 Cs2 -73.2(3) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C49 C48 C53A C54A 51.5(19) . . . . ?
C49 C48 C53A C55A -76(2) . . . . ?
C49 C48 C53 C54 46.4(14) . . . . ?
C49 C48 C53 C55 -78.0(11) . . . . ?
C49 C50 C51 C52 -1.7(5) . . . . ?
C50 C51 C52 C47 0.0(4) . . . . ?
C50 C51 C52 C56 -180.0(3) . . . . ?
C51 C52 C56 C57 71.7(3) . . . . ?
C51 C52 C56 C58 -51.9(4) . . . . ?
C52 C47 C48 Cs2 -74.3(3) . . . . ?
C52 C47 C48 C49 -3.8(5) . . . . ?
C52 C47 C48 C53A -171.2(18) . . . . ?
C52 C47 C48 C53 167.4(11) . . . . ?
C24A C19 C20 Cs1 96.3(18) . . . . ?
C24A C19 C20 C21 166.9(18) . . . . ?
C25A C24A C26A Cs1 -134.1(15) . . . . ?
C53A C48 C49 Cs2 96.1(18) . . . . ?
C53A C48 C49 C50 169.4(18) . . . . ?
C24 C19 C20 Cs1 112.7(9) . . . . ?
C24 C19 C20 C21 -176.7(10) . . . . ?
C53 C48 C49 Cs2 117.5(11) . . . . ?
C53 C48 C49 C50 -169.2(11) . . . . ?
C59 C60 C61 C62 -4.7(16) . . . . ?
C60 C59 C64 C63 -2.3(12) . . . . ?
C60 C61 C62 C63 4.3(15) . . . . ?
C61 C62 C63 C64 -3.0(12) . . . . ?
C62 C63 C64 C59 1.9(12) . . . . ?
C64 C59 C60 C61 3.7(14) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C65A C59A C60A C61A 174(2) . . . . ?
C65A C59A C64A C63A -174(2) . . . . ?

_olex2_date_sample_data_collection 2021-02-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_hasj210113b
_database_code_depnum_ccdc_archive 'CCDC 2182260'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H118 Al2 Cs2 N4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C88 H134 Al2 Cs2 N4 O6'
_chemical_formula_weight         1663.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C88H136Al2Cs2N4O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.07005(19)
_cell_length_b                   15.6249(3)
_cell_length_c                   20.9706(4)
_cell_angle_alpha                90.9024(16)
_cell_angle_beta                 94.7632(13)
_cell_angle_gamma                113.7230(15)
_cell_volume                     4498.49(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31336
_cell_measurement_temperature    190.0(2)
_cell_measurement_theta_max      28.6710
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0884
1 -1 -1 0.1409
2 0 1 0.1722
-1 -1 2 0.1308
1 6 28 0.1019
-12 8 25 0.1025
-21 7 4 0.1946
-5 21 6 0.0938
-21 13 -1 0.1696
-7 21 -10 0.1050
1 2 -1 0.0947
1 0 -1 0.0860
-8 6 -26 0.1022
-1 -4 29 0.1331
0 -1 0 0.1036

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.192
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.9998 -0.0001 0.0278 -0.0401 -0.0095
0.9995 -0.9996 -0.9996 0.0102 0.0529 -0.0338
1.9992 0.0006 0.9998 -0.0052 -0.0325 -0.1069
-0.9994 -0.9998 1.9995 -0.0928 0.0078 0.0459
0.8135 5.5345 27.5658 -0.5836 -0.7622 -0.2803
-12.2859 8.4772 24.6549 -0.5660 -0.7379 0.3675
-21.0904 6.5521 4.0038 -0.1566 -0.2024 0.9667
-4.9375 21.1642 5.5521 0.3833 -0.9236 0.0091
-20.6429 13.0093 -0.6618 0.1537 -0.3735 0.9148
-6.6027 20.8120 -10.0394 0.7773 -0.5959 0.2016
0.9994 1.9997 -0.9998 0.0935 -0.0673 -0.0622
0.9995 0.0002 -0.9997 0.0380 0.0129 -0.0433
-7.7448 5.8670 -26.4373 0.7938 0.3287 0.5116
-0.9931 -4.3925 29.0324 -0.9185 -0.3810 -0.1057
0.0000 -0.9998 0.0001 -0.0278 0.0401 0.0095

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  30.00   1.00   12.50    --  -14.29 -99.00   0.00   45
  2  ω   -107.00 -61.00   1.00   12.50    --  -14.29-178.00  60.00   46
  3  ω    -65.00 -16.00   1.00   12.50    --  -14.29 111.00 -97.00   49
  4  ω    -77.00 107.00   1.00   12.50    --   15.15   0.00-180.00  184
  5  ω   -107.00 -61.00   1.00   12.50    --  -14.29-178.00   0.00   46
  6  ω    -15.00  30.00   1.00   12.50    --  -14.29 -99.00 120.00   45
  7  ω    -50.00  21.00   1.00   12.50    --  -14.29  77.00  30.00   71
  8  ω    -42.00  22.00   1.00   12.50    --  -14.29 -77.00 -60.00   64
  9  ω    -50.00  10.00   1.00   12.50    --  -14.29  77.00-180.00   60
 10  ω    -43.00 100.00   1.00   12.50    --   15.15  19.00 -30.00  143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109117000
_diffrn_orient_matrix_UB_12      0.0277555000
_diffrn_orient_matrix_UB_13      -0.0270644000
_diffrn_orient_matrix_UB_21      -0.0065381000
_diffrn_orient_matrix_UB_22      -0.0400723000
_diffrn_orient_matrix_UB_23      -0.0194107000
_diffrn_orient_matrix_UB_31      -0.0500671000
_diffrn_orient_matrix_UB_32      -0.0094720000
_diffrn_orient_matrix_UB_33      -0.0067878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17139
_reflns_number_total             22043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         22043
_refine_ls_number_restraints     1077
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+4.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C72A \\sim O2-C72 \\sim O2-C69A \\sim O2-C69 \\sim O3-C73A \\sim O3-C73
\\sim O3-C76A \\sim O3-C76 ~
 O6A-C88A \\sim O6A-C85A \\sim O6-C85 \\sim O6-C88 \\sim O5-C84 \\sim O5-C81
\\sim O5A-C84A \\sim O5A-C81A
 with sigma of 0.01
 C71-C70 \\sim C71A-C70A \\sim C75A-C74A \\sim C74-C75 \\sim C87A-C86A \\sim
C86-C87 \\sim C82-C83 ~
 C82A-C81A
 with sigma of 0.02
 C85-C87 \\sim C88-C86 \\sim C85A-C87A \\sim C88A-C86A \\sim C81-C83 \\sim
C84-C82 \\sim C84A-C82A ~
 C81A-C83A
 with sigma of 0.02
 C75-C76 \\sim C76A-C75A \\sim C74-C73 \\sim C74A-C73A \\sim C82-C81 \\sim
C84-C83 \\sim C82A-C81A ~
 C83A-C84A \\sim C70A-C69A \\sim C70-C69 \\sim C71-C72 \\sim C72A-C71A \\sim
C88A-C87A \\sim C86A-C85A
 \\sim C87-C88 \\sim C85-C86
 with sigma of 0.01
 C62A-C58 \\sim C62-C58
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C69A \\sim C70A \\sim C71A
\\sim C72A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O3 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C73A \\sim C74A \\sim C75A
\\sim C76A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O6 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim O6A \\sim C85A \\sim C86A
\\sim C87A \\sim C88A: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
O5 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim O5A \\sim C81A \\sim C82A
\\sim C83A \\sim C84A: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
4. Others
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(1)
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=
 Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=1-FVAR(2)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(2)
 Sof(O6A)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=
 Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=1-FVAR(3)
 Sof(O6)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=
 Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(3)
 Sof(O5A)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=1-FVAR(4)
 Sof(O5)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(4)
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(5)
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=FVAR(5)
 Sof(H36D)=Sof(H36E)=Sof(H40C)=Sof(H40D)=Sof(H40E)=1-FVAR(6)
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(H40A)=Sof(H40B)=FVAR(6)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33), C47(H47), C50(H50), C59(H59),
 C62(H62), C62A(H62A)
5.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,
 H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,H75D),
 C76A(H76C,H76D), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
 C81A(H81C,H81D), C82A(H82C,H82D), C83A(H83C,H83D), C84A(H84C,H84D), C85A(H85C,
 H85D), C86A(H86C,H86D), C87A(H87C,H87D), C88A(H88C,H88D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C14(H14), C15(H15), C16(H16),
 C26(H26), C27(H27), C28(H28), C38(H38), C43(H43), C44(H44), C45(H45), C55(H55),
  C56(H56), C57(H57)
5.d X=CH2 refined with riding coordinates:
 C11(H11A,H11B), C36(H36D,H36E), C40(H40A,H40B)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40C,H40D,H40E),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.84884(2) 0.30969(2) 0.26662(2) 0.04365(6) Uani 1 1 d . . . . .
Cs2 Cs 0.59678(2) 0.59169(2) 0.23574(2) 0.04376(6) Uani 1 1 d . . . . .
Al1 Al 0.50773(5) 0.25800(5) 0.22023(3) 0.02790(15) Uani 1 1 d . . . . .
H1AL H 0.492(2) 0.247(2) 0.1466(13) 0.044(8) Uiso 1 1 d . . . . .
Al2 Al 0.94203(5) 0.64671(5) 0.28585(4) 0.03116(16) Uani 1 1 d . . . . .
H2AL H 0.956(2) 0.6677(19) 0.3576(13) 0.042(8) Uiso 1 1 d . . . . .
O1 O 0.95590(19) 0.2456(2) 0.37827(13) 0.0790(8) Uani 1 1 d . . . . .
O2 O 0.9143(2) 0.1842(2) 0.16399(15) 0.0883(9) Uani 1 1 d D U . . .
O3 O 0.5381(2) 0.72216(18) 0.32621(12) 0.0706(7) Uani 1 1 d D U . . .
O4 O 0.47892(19) 0.6528(2) 0.11853(12) 0.0740(7) Uani 1 1 d . . . . .
N1 N 0.50493(14) 0.15002(14) 0.25732(10) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.40270(14) 0.26728(14) 0.25629(10) 0.0305(4) Uani 1 1 d . . . . .
N3 N 0.94354(14) 0.74887(15) 0.24106(11) 0.0381(5) Uani 1 1 d . . . . .
N4 N 1.04896(14) 0.63513(15) 0.25468(11) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.63353(16) 0.36994(16) 0.24170(12) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.67386(17) 0.40750(17) 0.30362(12) 0.0330(5) Uani 1 1 d . . . . .
H2 H 0.640146 0.378202 0.338942 0.040 Uiso 1 1 calc R U . . .
C3 C 0.76160(17) 0.48626(18) 0.31572(13) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.784732 0.508846 0.358841 0.041 Uiso 1 1 calc R U . . .
C4 C 0.81711(17) 0.53349(18) 0.26632(13) 0.0332(5) Uani 1 1 d . . . . .
C5 C 0.77662(17) 0.49490(18) 0.20467(13) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.810837 0.523233 0.169294 0.042 Uiso 1 1 calc R U . . .
C6 C 0.68851(17) 0.41690(18) 0.19253(13) 0.0335(5) Uani 1 1 d . . . . .
H6 H 0.664913 0.394793 0.149382 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4031(2) -0.0169(2) 0.26871(18) 0.0568(9) Uani 1 1 d . . . . .
H7A H 0.412399 -0.040214 0.227225 0.085 Uiso 1 1 calc R U . . .
H7B H 0.337798 -0.055737 0.280351 0.085 Uiso 1 1 calc R U . . .
H7C H 0.451989 -0.019735 0.301505 0.085 Uiso 1 1 calc R U . . .
C8 C 0.41366(18) 0.07912(18) 0.26437(14) 0.0390(6) Uani 1 1 d . . . . .
C9 C 0.33134(18) 0.09840(19) 0.26519(14) 0.0407(6) Uani 1 1 d . . . . .
H9 H 0.271955 0.044914 0.266357 0.049 Uiso 1 1 calc R U . . .
C10 C 0.32179(17) 0.18479(19) 0.26456(13) 0.0362(6) Uani 1 1 d . . . . .
C11 C 0.2288(2) 0.1853(2) 0.27091(17) 0.0520(8) Uani 1 1 d . . . . .
H11A H 0.220668 0.242447 0.269568 0.062 Uiso 1 1 calc R U . . .
H11B H 0.174817 0.128410 0.276486 0.062 Uiso 1 1 calc R U . . .
C12 C 0.58654(17) 0.12668(17) 0.27106(12) 0.0319(5) Uani 1 1 d . . . . .
C13 C 0.62388(19) 0.09248(19) 0.22231(14) 0.0388(6) Uani 1 1 d . . . . .
C14 C 0.7019(2) 0.0674(2) 0.23802(15) 0.0460(7) Uani 1 1 d . . . . .
H14 H 0.728232 0.045197 0.205124 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7411(2) 0.0745(2) 0.30063(16) 0.0469(7) Uani 1 1 d . . . . .
H15 H 0.793059 0.055796 0.310779 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7052(2) 0.1087(2) 0.34840(15) 0.0448(7) Uani 1 1 d . . . . .
H16 H 0.733326 0.114109 0.391321 0.054 Uiso 1 1 calc R U . . .
C17 C 0.62806(18) 0.13576(18) 0.33505(13) 0.0361(6) Uani 1 1 d . . . . .
C18 C 0.5814(2) 0.0821(2) 0.15271(15) 0.0524(8) Uani 1 1 d . . . . .
H18 H 0.519457 0.091420 0.152028 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6499(3) 0.1572(3) 0.11327(18) 0.0739(11) Uani 1 1 d . . . . .
H19A H 0.712089 0.150936 0.114065 0.111 Uiso 1 1 calc R U . . .
H19B H 0.661004 0.219258 0.131464 0.111 Uiso 1 1 calc R U . . .
H19C H 0.620549 0.149733 0.068928 0.111 Uiso 1 1 calc R U . . .
C20 C 0.5564(4) -0.0158(3) 0.1227(2) 0.0846(14) Uani 1 1 d . . . . .
H20A H 0.524117 -0.021460 0.079367 0.127 Uiso 1 1 calc R U . . .
H20B H 0.512843 -0.062934 0.148960 0.127 Uiso 1 1 calc R U . . .
H20C H 0.616370 -0.025705 0.120594 0.127 Uiso 1 1 calc R U . . .
C21 C 0.5889(2) 0.1716(2) 0.38864(14) 0.0489(7) Uani 1 1 d . . . . .
H21 H 0.545903 0.200854 0.369020 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5272(3) 0.0906(3) 0.4277(2) 0.0856(13) Uani 1 1 d . . . . .
H22A H 0.568218 0.061337 0.447989 0.128 Uiso 1 1 calc R U . . .
H22B H 0.474351 0.044027 0.399280 0.128 Uiso 1 1 calc R U . . .
H22C H 0.499675 0.114551 0.460833 0.128 Uiso 1 1 calc R U . . .
C23 C 0.6697(3) 0.2457(2) 0.43322(16) 0.0588(9) Uani 1 1 d . . . . .
H23A H 0.640714 0.273626 0.462966 0.088 Uiso 1 1 calc R U . . .
H23B H 0.712716 0.294555 0.407733 0.088 Uiso 1 1 calc R U . . .
H23C H 0.707462 0.216470 0.457521 0.088 Uiso 1 1 calc R U . . .
C24 C 0.38929(16) 0.35178(18) 0.26300(12) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.35597(17) 0.38840(19) 0.20962(13) 0.0361(6) Uani 1 1 d . . . . .
C26 C 0.34095(19) 0.4701(2) 0.21898(15) 0.0445(7) Uani 1 1 d . . . . .
H26 H 0.319203 0.495611 0.183212 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3567(2) 0.5144(2) 0.27837(17) 0.0497(7) Uani 1 1 d . . . . .
H27 H 0.344711 0.569212 0.283649 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3902(2) 0.4791(2) 0.33037(15) 0.0473(7) Uani 1 1 d . . . . .
H28 H 0.401593 0.510399 0.371389 0.057 Uiso 1 1 calc R U . . .
C29 C 0.40754(19) 0.3986(2) 0.32397(13) 0.0381(6) Uani 1 1 d . . . . .
C30 C 0.3337(2) 0.3397(2) 0.14381(13) 0.0439(7) Uani 1 1 d . . . . .
H30 H 0.339385 0.278426 0.148209 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2294(2) 0.3193(3) 0.11559(17) 0.0677(10) Uani 1 1 d . . . . .
H31A H 0.183349 0.283980 0.145710 0.102 Uiso 1 1 calc R U . . .
H31B H 0.215176 0.282400 0.074920 0.102 Uiso 1 1 calc R U . . .
H31C H 0.223093 0.378441 0.108154 0.102 Uiso 1 1 calc R U . . .
C32 C 0.4072(3) 0.3966(3) 0.09911(16) 0.0623(9) Uani 1 1 d . . . . .
H32A H 0.403744 0.457492 0.094375 0.093 Uiso 1 1 calc R U . . .
H32B H 0.392566 0.362996 0.057099 0.093 Uiso 1 1 calc R U . . .
H32C H 0.472892 0.406043 0.116993 0.093 Uiso 1 1 calc R U . . .
C33 C 0.4425(2) 0.3608(2) 0.38258(14) 0.0525(8) Uani 1 1 d . . . . .
H33 H 0.466790 0.313910 0.367366 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3583(3) 0.3102(4) 0.4231(2) 0.0931(15) Uani 1 1 d . . . . .
H34A H 0.381145 0.281894 0.458695 0.140 Uiso 1 1 calc R U . . .
H34B H 0.305156 0.261167 0.396432 0.140 Uiso 1 1 calc R U . . .
H34C H 0.334870 0.355206 0.440180 0.140 Uiso 1 1 calc R U . . .
C35 C 0.5261(3) 0.4367(3) 0.42436(16) 0.0692(10) Uani 1 1 d . . . . .
H35A H 0.502088 0.479499 0.444119 0.104 Uiso 1 1 calc R U . . .
H35B H 0.578015 0.471757 0.397769 0.104 Uiso 1 1 calc R U . . .
H35C H 0.551706 0.407473 0.457944 0.104 Uiso 1 1 calc R U . . .
C36 C 1.0432(2) 0.9128(2) 0.22027(19) 0.0647(10) Uani 1 1 d . . . . .
H36A H 1.030653 0.939583 0.259327 0.097 Uiso 0.59(3) 1 calc R U P A 1
H36B H 0.995937 0.911676 0.184871 0.097 Uiso 0.59(3) 1 calc R U P A 1
H36C H 1.109242 0.951052 0.209628 0.097 Uiso 0.59(3) 1 calc R U P A 1
H36D H 1.105198 0.960838 0.215239 0.078 Uiso 0.41(3) 1 calc R U P A 2
H36E H 0.987252 0.926734 0.218530 0.078 Uiso 0.41(3) 1 calc R U P A 2
C37 C 1.03395(19) 0.8184(2) 0.23058(15) 0.0465(7) Uani 1 1 d . . . . .
C38 C 1.1173(2) 0.7997(2) 0.23295(16) 0.0502(8) Uani 1 1 d . . . . .
H38 H 1.175968 0.852491 0.228274 0.060 Uiso 1 1 calc R U . . .
C39 C 1.12807(19) 0.7151(2) 0.24115(15) 0.0457(7) Uani 1 1 d . . . . .
C40 C 1.2212(2) 0.7139(3) 0.2372(2) 0.0698(11) Uani 1 1 d . . . . .
H40A H 1.230170 0.657766 0.243771 0.084 Uiso 0.59(3) 1 calc R U P A 1
H40B H 1.274498 0.769178 0.227865 0.084 Uiso 0.59(3) 1 calc R U P A 1
H40C H 1.263474 0.771001 0.217982 0.084 Uiso 0.41(3) 1 calc R U P A 2
H40D H 1.214339 0.659083 0.210501 0.084 Uiso 0.41(3) 1 calc R U P A 2
H40E H 1.250018 0.710716 0.280224 0.084 Uiso 0.41(3) 1 calc R U P A 2
C41 C 0.86168(18) 0.77041(19) 0.22375(14) 0.0417(7) Uani 1 1 d . . . . .
C42 C 0.8231(2) 0.80890(19) 0.26957(16) 0.0467(7) Uani 1 1 d . . . . .
C43 C 0.7466(2) 0.8355(2) 0.24944(19) 0.0564(9) Uani 1 1 d . . . . .
H43 H 0.720257 0.861922 0.279905 0.068 Uiso 1 1 calc R U . . .
C44 C 0.7100(2) 0.8236(2) 0.1863(2) 0.0649(10) Uani 1 1 d . . . . .
H44 H 0.659712 0.843413 0.173159 0.078 Uiso 1 1 calc R U . . .
C45 C 0.7452(2) 0.7832(2) 0.14198(18) 0.0607(10) Uani 1 1 d . . . . .
H45 H 0.717899 0.774347 0.098650 0.073 Uiso 1 1 calc R U . . .
C46 C 0.8210(2) 0.7547(2) 0.15914(15) 0.0498(8) Uani 1 1 d . . . . .
C47 C 0.8614(2) 0.8217(2) 0.33994(17) 0.0564(9) Uani 1 1 d . . . . .
H47 H 0.923474 0.812471 0.343354 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7897(3) 0.7471(3) 0.37809(18) 0.0709(10) Uani 1 1 d . . . . .
H48A H 0.726175 0.750831 0.372510 0.106 Uiso 1 1 calc R U . . .
H48B H 0.813983 0.757417 0.423601 0.106 Uiso 1 1 calc R U . . .
H48C H 0.782881 0.684992 0.362672 0.106 Uiso 1 1 calc R U . . .
C49 C 0.8845(4) 0.9203(3) 0.3679(2) 0.0922(15) Uani 1 1 d . . . . .
H49A H 0.928123 0.966642 0.341218 0.138 Uiso 1 1 calc R U . . .
H49B H 0.916227 0.927824 0.411567 0.138 Uiso 1 1 calc R U . . .
H49C H 0.823976 0.929402 0.368735 0.138 Uiso 1 1 calc R U . . .
C50 C 0.8579(2) 0.7100(3) 0.10951(15) 0.0599(9) Uani 1 1 d . . . . .
H50 H 0.896661 0.679103 0.132847 0.072 Uiso 1 1 calc R U . . .
C51 C 0.7754(3) 0.6340(3) 0.06669(17) 0.0739(11) Uani 1 1 d . . . . .
H51A H 0.730942 0.588775 0.093561 0.111 Uiso 1 1 calc R U . . .
H51B H 0.802927 0.601817 0.039040 0.111 Uiso 1 1 calc R U . . .
H51C H 0.739602 0.662977 0.040111 0.111 Uiso 1 1 calc R U . . .
C52 C 0.9263(3) 0.7827(3) 0.0674(2) 0.0902(14) Uani 1 1 d . . . . .
H52A H 0.890932 0.815662 0.044754 0.135 Uiso 1 1 calc R U . . .
H52B H 0.949077 0.750841 0.036122 0.135 Uiso 1 1 calc R U . . .
H52C H 0.982233 0.827807 0.094457 0.135 Uiso 1 1 calc R U . . .
C53 C 1.06305(17) 0.55029(19) 0.25345(13) 0.0363(6) Uani 1 1 d . . . . .
C54 C 1.04571(19) 0.4973(2) 0.19488(14) 0.0450(7) Uani 1 1 d . . . . .
C55 C 1.0645(2) 0.4175(2) 0.19456(17) 0.0559(9) Uani 1 1 d . . . . .
H55 H 1.054816 0.382625 0.155183 0.067 Uiso 1 1 calc R U . . .
C56 C 1.0965(2) 0.3873(2) 0.24918(19) 0.0572(9) Uani 1 1 d . . . . .
H56 H 1.108241 0.331937 0.247626 0.069 Uiso 1 1 calc R U . . .
C57 C 1.1116(2) 0.4379(2) 0.30623(17) 0.0505(7) Uani 1 1 d . . . . .
H57 H 1.133181 0.416618 0.344199 0.061 Uiso 1 1 calc R U . . .
C58 C 1.09576(18) 0.5194(2) 0.30947(13) 0.0400(6) Uani 1 1 d D . . . .
C59 C 1.0099(3) 0.5287(3) 0.13379(15) 0.0654(10) Uani 1 1 d . . . . .
H59 H 0.983980 0.575653 0.146146 0.079 Uiso 1 1 calc R U . . .
C60 C 0.9281(3) 0.4492(3) 0.09409(18) 0.0817(13) Uani 1 1 d . . . . .
H60A H 0.876600 0.415368 0.121311 0.123 Uiso 1 1 calc R U . . .
H60B H 0.953633 0.406228 0.076509 0.123 Uiso 1 1 calc R U . . .
H60C H 0.901299 0.475046 0.058900 0.123 Uiso 1 1 calc R U . . .
C61 C 1.0938(4) 0.5773(5) 0.0925(2) 0.125(2) Uani 1 1 d . . . . .
H61A H 1.143489 0.632231 0.116640 0.187 Uiso 1 1 calc R U . . .
H61B H 1.068874 0.596930 0.053333 0.187 Uiso 1 1 calc R U . . .
H61C H 1.122635 0.533613 0.081196 0.187 Uiso 1 1 calc R U . . .
C65 C 0.9452(3) 0.2584(4) 0.4434(2) 0.0959(15) Uani 1 1 d . . . . .
H65A H 0.888444 0.205078 0.456804 0.115 Uiso 1 1 calc R U . . .
H65B H 0.935611 0.316703 0.450810 0.115 Uiso 1 1 calc R U . . .
C66 C 1.0357(4) 0.2643(5) 0.4795(2) 0.113(2) Uani 1 1 d . . . . .
H66A H 1.085991 0.329288 0.482847 0.135 Uiso 1 1 calc R U . . .
H66B H 1.023739 0.241696 0.523147 0.135 Uiso 1 1 calc R U . . .
C67 C 1.0647(5) 0.2026(5) 0.4407(3) 0.125(2) Uani 1 1 d . . . . .
H67A H 1.136514 0.227219 0.441992 0.150 Uiso 1 1 calc R U . . .
H67B H 1.040194 0.138815 0.456928 0.150 Uiso 1 1 calc R U . . .
C68 C 1.0212(4) 0.2009(3) 0.3752(2) 0.0961(15) Uani 1 1 d . . . . .
H68A H 1.072469 0.234501 0.347086 0.115 Uiso 1 1 calc R U . . .
H68B H 0.985707 0.135522 0.357709 0.115 Uiso 1 1 calc R U . . .
C77 C 0.4124(4) 0.6945(4) 0.1245(2) 0.0933(14) Uani 1 1 d . . . . .
H77A H 0.444816 0.754915 0.149733 0.112 Uiso 1 1 calc R U . . .
H77B H 0.357029 0.653084 0.147031 0.112 Uiso 1 1 calc R U . . .
C78 C 0.3771(5) 0.7100(6) 0.0605(3) 0.146(3) Uani 1 1 d . . . . .
H78A H 0.403514 0.777553 0.052502 0.175 Uiso 1 1 calc R U . . .
H78B H 0.305105 0.684572 0.055253 0.175 Uiso 1 1 calc R U . . .
C79 C 0.4143(5) 0.6580(6) 0.0160(3) 0.134(2) Uani 1 1 d . . . . .
H79A H 0.364540 0.594075 0.004196 0.161 Uiso 1 1 calc R U . . .
H79B H 0.433338 0.691872 -0.023532 0.161 Uiso 1 1 calc R U . . .
C80 C 0.4984(3) 0.6553(4) 0.0539(2) 0.0851(13) Uani 1 1 d . . . . .
H80A H 0.508778 0.599068 0.040992 0.102 Uiso 1 1 calc R U . . .
H80B H 0.557716 0.711554 0.047453 0.102 Uiso 1 1 calc R U . . .
C62 C 1.1265(15) 0.5854(14) 0.3694(8) 0.044(3) Uani 0.55(5) 1 d D . P B 1
H62 H 1.115494 0.642643 0.358259 0.053 Uiso 0.55(5) 1 calc R U P B 1
C63 C 1.061(2) 0.538(2) 0.4221(10) 0.082(5) Uani 0.55(5) 1 d . . P B 1
H63A H 0.992733 0.521819 0.406361 0.123 Uiso 0.55(5) 1 calc R U P B 1
H63B H 1.078647 0.581489 0.459915 0.123 Uiso 0.55(5) 1 calc R U P B 1
H63C H 1.069750 0.481416 0.433518 0.123 Uiso 0.55(5) 1 calc R U P B 1
C64 C 1.2309(15) 0.616(2) 0.3953(9) 0.078(5) Uani 0.55(5) 1 d . . P B 1
H64A H 1.244096 0.561265 0.405463 0.118 Uiso 0.55(5) 1 calc R U P B 1
H64B H 1.243741 0.656579 0.434253 0.118 Uiso 0.55(5) 1 calc R U P B 1
H64C H 1.273125 0.651182 0.363168 0.118 Uiso 0.55(5) 1 calc R U P B 1
C69 C 0.9479(17) 0.1170(13) 0.1895(9) 0.081(4) Uani 0.59(2) 1 d D U P C 1
H69A H 0.899538 0.072569 0.215406 0.097 Uiso 0.59(2) 1 calc R U P C 1
H69B H 1.010611 0.148137 0.216294 0.097 Uiso 0.59(2) 1 calc R U P C 1
C70 C 0.9595(15) 0.0695(14) 0.1322(8) 0.116(5) Uani 0.59(2) 1 d D U P C 1
H70A H 0.929202 0.000760 0.135627 0.140 Uiso 0.59(2) 1 calc R U P C 1
H70B H 1.029407 0.088637 0.126730 0.140 Uiso 0.59(2) 1 calc R U P C 1
C71 C 0.9084(12) 0.0986(7) 0.0752(5) 0.092(4) Uani 0.59(2) 1 d D U P C 1
H71A H 0.944337 0.105621 0.036838 0.111 Uiso 0.59(2) 1 calc R U P C 1
H71B H 0.840949 0.051525 0.064779 0.111 Uiso 0.59(2) 1 calc R U P C 1
C72 C 0.9088(13) 0.1863(10) 0.0961(3) 0.104(5) Uani 0.59(2) 1 d D U P C 1
H72A H 0.965741 0.239165 0.082328 0.125 Uiso 0.59(2) 1 calc R U P C 1
H72B H 0.848559 0.192288 0.078804 0.125 Uiso 0.59(2) 1 calc R U P C 1
C73 C 0.5080(13) 0.7954(9) 0.3093(4) 0.073(3) Uani 0.755(10) 1 d D U P D 1
H73A H 0.438969 0.768792 0.291153 0.088 Uiso 0.755(10) 1 calc R U P D 1
H73B H 0.548421 0.834150 0.277033 0.088 Uiso 0.755(10) 1 calc R U P D 1
C74 C 0.5204(7) 0.8518(5) 0.3684(4) 0.093(2) Uani 0.755(10) 1 d D U P D 1
H74A H 0.457949 0.854020 0.377559 0.112 Uiso 0.755(10) 1 calc R U P D 1
H74B H 0.569087 0.916601 0.365056 0.112 Uiso 0.755(10) 1 calc R U P D 1
C75 C 0.5547(5) 0.8040(4) 0.4192(3) 0.080(2) Uani 0.755(10) 1 d D U P D 1
H75A H 0.626512 0.833973 0.428092 0.095 Uiso 0.755(10) 1 calc R U P D 1
H75B H 0.524858 0.804958 0.459317 0.095 Uiso 0.755(10) 1 calc R U P D 1
C76 C 0.5227(5) 0.7078(4) 0.3920(2) 0.0588(17) Uani 0.755(10) 1 d D U P D 1
H76A H 0.562311 0.676255 0.412112 0.071 Uiso 0.755(10) 1 calc R U P D 1
H76B H 0.453142 0.670382 0.397247 0.071 Uiso 0.755(10) 1 calc R U P D 1
C62A C 1.1042(19) 0.5626(15) 0.3764(6) 0.039(4) Uani 0.45(5) 1 d D . P B 2
H62A H 1.104987 0.626478 0.371491 0.047 Uiso 0.45(5) 1 calc R U P B 2
C63A C 1.021(2) 0.5092(18) 0.4136(10) 0.065(4) Uani 0.45(5) 1 d . . P B 2
H63D H 0.959763 0.502059 0.389148 0.098 Uiso 0.45(5) 1 calc R U P B 2
H63E H 1.027932 0.543245 0.454630 0.098 Uiso 0.45(5) 1 calc R U P B 2
H63F H 1.020240 0.447320 0.421339 0.098 Uiso 0.45(5) 1 calc R U P B 2
C64A C 1.207(2) 0.576(2) 0.4120(16) 0.095(8) Uani 0.45(5) 1 d . . P B 2
H64D H 1.206720 0.514077 0.420260 0.142 Uiso 0.45(5) 1 calc R U P B 2
H64E H 1.217974 0.611743 0.452734 0.142 Uiso 0.45(5) 1 calc R U P B 2
H64F H 1.258534 0.609087 0.384912 0.142 Uiso 0.45(5) 1 calc R U P B 2
C69A C 0.949(3) 0.1139(19) 0.1793(15) 0.096(7) Uani 0.41(2) 1 d D U P C 2
H69C H 0.921326 0.082727 0.218066 0.115 Uiso 0.41(2) 1 calc R U P C 2
H69D H 1.021030 0.142496 0.187855 0.115 Uiso 0.41(2) 1 calc R U P C 2
C70A C 0.9199(18) 0.0456(15) 0.1248(11) 0.093(5) Uani 0.41(2) 1 d D U P C 2
H70C H 0.848365 0.010995 0.117087 0.112 Uiso 0.41(2) 1 calc R U P C 2
H70D H 0.951589 0.001066 0.128675 0.112 Uiso 0.41(2) 1 calc R U P C 2
C71A C 0.9609(13) 0.1164(11) 0.0758(7) 0.089(4) Uani 0.41(2) 1 d D U P C 2
H71C H 1.032194 0.136507 0.075865 0.107 Uiso 0.41(2) 1 calc R U P C 2
H71D H 0.928991 0.092340 0.032170 0.107 Uiso 0.41(2) 1 calc R U P C 2
C72A C 0.9366(12) 0.1906(9) 0.0993(4) 0.063(4) Uani 0.41(2) 1 d D U P C 2
H72C H 0.992077 0.251184 0.095119 0.076 Uiso 0.41(2) 1 calc R U P C 2
H72D H 0.879927 0.190598 0.071799 0.076 Uiso 0.41(2) 1 calc R U P C 2
C73A C 0.495(4) 0.786(3) 0.3085(13) 0.080(10) Uani 0.245(10) 1 d D U P D 2
H73C H 0.436760 0.754378 0.277759 0.096 Uiso 0.245(10) 1 calc R U P D 2
H73D H 0.542217 0.840183 0.288393 0.096 Uiso 0.245(10) 1 calc R U P D 2
C74A C 0.469(2) 0.815(2) 0.3679(13) 0.094(6) Uani 0.245(10) 1 d D U P D 2
H74C H 0.400834 0.808732 0.363047 0.113 Uiso 0.245(10) 1 calc R U P D 2
H74D H 0.512444 0.880794 0.380862 0.113 Uiso 0.245(10) 1 calc R U P D 2
C75A C 0.4817(14) 0.7510(16) 0.4154(8) 0.083(6) Uani 0.245(10) 1 d D U P D 2
H75C H 0.499126 0.781564 0.459082 0.099 Uiso 0.245(10) 1 calc R U P D 2
H75D H 0.421533 0.693111 0.415396 0.099 Uiso 0.245(10) 1 calc R U P D 2
C76A C 0.5614(13) 0.731(2) 0.3940(4) 0.073(6) Uani 0.245(10) 1 d D U P D 2
H76C H 0.625472 0.782274 0.406750 0.087 Uiso 0.245(10) 1 calc R U P D 2
H76D H 0.560929 0.671565 0.410829 0.087 Uiso 0.245(10) 1 calc R U P D 2
O5 O 0.2412(8) 0.1043(7) 0.0301(4) 0.153(3) Uani 0.633(11) 1 d D U P E 1
C81 C 0.2106(15) 0.0438(14) 0.0830(9) 0.152(4) Uani 0.633(11) 1 d D U P E 1
H81A H 0.141195 0.000617 0.074052 0.183 Uiso 0.633(11) 1 calc R U P E 1
H81B H 0.217801 0.081966 0.122777 0.183 Uiso 0.633(11) 1 calc R U P E 1
C82 C 0.2712(10) -0.0103(9) 0.0913(6) 0.127(3) Uani 0.633(11) 1 d D U P E 1
H82A H 0.311962 0.007825 0.132877 0.153 Uiso 0.633(11) 1 calc R U P E 1
H82B H 0.229863 -0.078220 0.089844 0.153 Uiso 0.633(11) 1 calc R U P E 1
C83 C 0.3311(11) 0.0122(11) 0.0390(6) 0.126(3) Uani 0.633(11) 1 d D U P E 1
H83A H 0.316297 -0.044769 0.011480 0.151 Uiso 0.633(11) 1 calc R U P E 1
H83B H 0.400697 0.037338 0.055694 0.151 Uiso 0.633(11) 1 calc R U P E 1
C84 C 0.3117(8) 0.0812(7) 0.0024(5) 0.118(3) Uani 0.633(11) 1 d D U P E 1
H84A H 0.372569 0.138114 0.001440 0.142 Uiso 0.633(11) 1 calc R U P E 1
H84B H 0.287574 0.056091 -0.042303 0.142 Uiso 0.633(11) 1 calc R U P E 1
O6 O 0.2419(4) 0.9113(5) 0.4808(2) 0.147(2) Uani 0.833(5) 1 d D U P F 1
C85 C 0.2499(7) 1.0012(6) 0.4838(4) 0.147(3) Uani 0.833(5) 1 d D U P F 1
H85A H 0.319016 1.045219 0.484065 0.177 Uiso 0.833(5) 1 calc R U P F 1
H85B H 0.224937 1.013895 0.523488 0.177 Uiso 0.833(5) 1 calc R U P F 1
C86 C 0.1925(8) 1.0129(6) 0.4273(4) 0.153(3) Uani 0.833(5) 1 d D U P F 1
H86A H 0.137816 1.027040 0.440091 0.183 Uiso 0.833(5) 1 calc R U P F 1
H86B H 0.233614 1.064393 0.401954 0.183 Uiso 0.833(5) 1 calc R U P F 1
C87 C 0.1574(6) 0.9265(7) 0.3916(3) 0.141(3) Uani 0.833(5) 1 d D U P F 1
H87A H 0.168413 0.936929 0.345959 0.169 Uiso 0.833(5) 1 calc R U P F 1
H87B H 0.086652 0.892030 0.394505 0.169 Uiso 0.833(5) 1 calc R U P F 1
C88 C 0.2100(7) 0.8731(6) 0.4184(3) 0.129(2) Uani 0.833(5) 1 d D U P F 1
H88A H 0.166676 0.805751 0.418242 0.155 Uiso 0.833(5) 1 calc R U P F 1
H88B H 0.265792 0.880429 0.393861 0.155 Uiso 0.833(5) 1 calc R U P F 1
O5A O 0.2232(17) 0.0627(15) 0.0862(11) 0.151(4) Uani 0.367(11) 1 d D U P E 2
C81A C 0.2266(18) -0.0266(14) 0.0929(12) 0.141(5) Uani 0.367(11) 1 d D U P E 2
H81C H 0.162514 -0.077129 0.078156 0.170 Uiso 0.367(11) 1 calc R U P E 2
H81D H 0.243376 -0.035042 0.138350 0.170 Uiso 0.367(11) 1 calc R U P E 2
C82A C 0.3010(17) -0.0295(15) 0.0537(12) 0.138(4) Uani 0.367(11) 1 d D U P E 2
H82C H 0.346760 -0.049865 0.079017 0.166 Uiso 0.367(11) 1 calc R U P E 2
H82D H 0.270552 -0.073882 0.016125 0.166 Uiso 0.367(11) 1 calc R U P E 2
C83A C 0.3506(15) 0.0622(15) 0.0338(13) 0.131(4) Uani 0.367(11) 1 d D U P E 2
H83C H 0.361568 0.059780 -0.011982 0.157 Uiso 0.367(11) 1 calc R U P E 2
H83D H 0.414696 0.092697 0.059119 0.157 Uiso 0.367(11) 1 calc R U P E 2
C84A C 0.2928(18) 0.1152(14) 0.0428(11) 0.136(4) Uani 0.367(11) 1 d D U P E 2
H84C H 0.259197 0.120791 0.001532 0.164 Uiso 0.367(11) 1 calc R U P E 2
H84D H 0.334250 0.178754 0.061663 0.164 Uiso 0.367(11) 1 calc R U P E 2
O6A O 0.111(2) 0.934(2) 0.4502(14) 0.150(5) Uani 0.167(5) 1 d D U P F 2
C85A C 0.149(2) 0.884(2) 0.411(2) 0.141(5) Uani 0.167(5) 1 d D U P F 2
H85C H 0.125499 0.881495 0.365833 0.169 Uiso 0.167(5) 1 calc R U P F 2
H85D H 0.130288 0.818649 0.425063 0.169 Uiso 0.167(5) 1 calc R U P F 2
C86A C 0.255(2) 0.935(3) 0.421(2) 0.142(5) Uani 0.167(5) 1 d D U P F 2
H86C H 0.285777 0.932475 0.381747 0.170 Uiso 0.167(5) 1 calc R U P F 2
H86D H 0.283868 0.910844 0.456717 0.170 Uiso 0.167(5) 1 calc R U P F 2
C87A C 0.266(3) 1.032(2) 0.4373(19) 0.142(5) Uani 0.167(5) 1 d D U P F 2
H87C H 0.330455 1.069479 0.460318 0.171 Uiso 0.167(5) 1 calc R U P F 2
H87D H 0.256831 1.063571 0.398325 0.171 Uiso 0.167(5) 1 calc R U P F 2
C88A C 0.188(2) 1.016(2) 0.4785(19) 0.141(5) Uani 0.167(5) 1 d D U P F 2
H88C H 0.208085 1.007317 0.523114 0.169 Uiso 0.167(5) 1 calc R U P F 2
H88D H 0.168114 1.069716 0.478373 0.169 Uiso 0.167(5) 1 calc R U P F 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
Cs1 O1 3.136(2) . ?
Cs1 O2 3.351(3) . ?
Cs1 C1 3.726(2) . ?
Cs1 C2 3.666(2) . ?
Cs1 C3 3.668(3) . ?
Cs1 C4 3.715(2) . ?
Cs1 C5 3.697(3) . ?
Cs1 C6 3.711(2) . ?
Cs1 C12 3.845(2) . ?
Cs1 C13 3.741(3) . ?
Cs1 C14 3.543(3) . ?
Cs1 C15 3.481(3) . ?
Cs1 C16 3.578(3) . ?
Cs1 C17 3.762(3) . ?
Cs1 C53 3.879(3) . ?
Cs1 C54 3.680(3) . ?
Cs1 C55 3.489(3) . ?
Cs1 C56 3.484(3) . ?
Cs1 C57 3.660(3) . ?
Cs1 C58 3.864(3) . ?
Cs2 O3 3.185(2) . ?
Cs2 O4 3.290(3) . ?
Cs2 C1 3.725(2) . ?
Cs2 C2 3.769(2) . ?
Cs2 C3 3.793(2) . ?
Cs2 C4 3.789(2) . ?
Cs2 C5 3.690(3) . ?
Cs2 C6 3.655(3) . ?
Cs2 C24 3.884(2) . ?
Cs2 C25 3.728(3) . ?
Cs2 C26 3.529(3) . ?
Cs2 C27 3.521(3) . ?
Cs2 C28 3.668(3) . ?
Cs2 C29 3.846(3) . ?
Cs2 C41 3.875(3) . ?
Cs2 C42 3.724(3) . ?
Cs2 C43 3.554(3) . ?
Cs2 C44 3.543(3) . ?
Cs2 C45 3.655(3) . ?
Cs2 C46 3.820(3) . ?
Al1 H1AL 1.54(3) . ?
Al1 N1 1.856(2) . ?
Al1 N2 1.865(2) . ?
Al1 C1 2.005(2) . ?
Al2 H2AL 1.51(3) . ?
Al2 N3 1.858(2) . ?
Al2 N4 1.861(2) . ?
Al2 C4 2.003(3) . ?
O1 C65 1.409(5) . ?
O1 C68 1.422(6) . ?
O2 C69 1.429(6) . ?
O2 C72 1.421(7) . ?
O2 C69A 1.426(7) . ?
O2 C72A 1.421(7) . ?
O3 C73 1.430(5) . ?
O3 C76 1.425(5) . ?
O3 C73A 1.423(8) . ?
O3 C76A 1.427(8) . ?
O4 C77 1.410(5) . ?
O4 C80 1.409(5) . ?
N1 C8 1.398(3) . ?
N1 C12 1.426(3) . ?
N2 C10 1.398(3) . ?
N2 C24 1.420(3) . ?
N3 C37 1.397(3) . ?
N3 C41 1.425(3) . ?
N4 C39 1.390(3) . ?
N4 C53 1.425(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C4 C5 1.398(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.449(4) . ?
C8 C9 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(4) . ?
C10 C11 1.421(4) . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C12 C13 1.403(4) . ?
C12 C17 1.413(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.523(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 C21 1.510(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.524(5) . ?
C18 C20 1.531(5) . ?
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 H21 1.0000 . ?
C21 C22 1.533(5) . ?
C21 C23 1.530(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.411(3) . ?
C24 C29 1.412(4) . ?
C25 C26 1.397(4) . ?
C25 C30 1.510(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(4) . ?
C29 C33 1.517(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.536(4) . ?
C30 C32 1.517(4) . ?
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 H33 1.0000 . ?
C33 C34 1.533(5) . ?
C33 C35 1.531(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9500 . ?
C36 H36E 0.9500 . ?
C36 C37 1.445(4) . ?
C37 C38 1.396(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(4) . ?
C39 C40 1.421(4) . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C41 C42 1.407(4) . ?
C41 C46 1.415(4) . ?
C42 C43 1.411(4) . ?
C42 C47 1.519(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.406(4) . ?
C46 C50 1.506(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.525(5) . ?
C47 C49 1.530(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.535(5) . ?
C50 C52 1.540(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.415(4) . ?
C53 C58 1.403(4) . ?
C54 C55 1.385(5) . ?
C54 C59 1.513(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(4) . ?
C58 C62 1.528(10) . ?
C58 C62A 1.521(11) . ?
C59 H59 1.0000 . ?
C59 C60 1.523(5) . ?
C59 C61 1.534(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.472(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.469(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.468(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.461(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.508(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.455(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C63 1.536(17) . ?
C62 C64 1.50(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.461(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.541(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.429(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.464(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.485(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.469(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C62A H62A 1.0000 . ?
C62A C63A 1.489(19) . ?
C62A C64A 1.59(3) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.462(8) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.501(13) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.441(7) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.460(8) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.476(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.462(8) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
O5 C81 1.450(7) . ?
O5 C84 1.416(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.476(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.435(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.442(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O6 C85 1.359(6) . ?
O6 C88 1.393(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.468(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.411(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.454(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O5A C81A 1.426(8) . ?
O5A C84A 1.445(8) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.458(7) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C83A 1.41(2) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.442(8) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
O6A C85A 1.423(8) . ?
O6A C88A 1.419(8) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.460(8) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.480(15) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.461(8) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O2 88.24(9) . . ?
O1 Cs1 C1 137.85(7) . . ?
O1 Cs1 C2 119.49(7) . . ?
O1 Cs1 C3 114.46(7) . . ?
O1 Cs1 C4 125.62(7) . . ?
O1 Cs1 C5 147.29(7) . . ?
O1 Cs1 C6 156.62(7) . . ?
O1 Cs1 C12 100.36(6) . . ?
O1 Cs1 C13 102.38(7) . . ?
O1 Cs1 C14 84.73(7) . . ?
O1 Cs1 C15 63.75(7) . . ?
O1 Cs1 C16 62.58(7) . . ?
O1 Cs1 C17 81.64(6) . . ?
O1 Cs1 C53 95.08(6) . . ?
O1 Cs1 C54 104.49(7) . . ?
O1 Cs1 C55 91.48(8) . . ?
O1 Cs1 C56 68.85(8) . . ?
O1 Cs1 C57 60.34(7) . . ?
O1 Cs1 C58 74.46(7) . . ?
O2 Cs1 C1 126.22(7) . . ?
O2 Cs1 C2 147.99(7) . . ?
O2 Cs1 C3 156.25(7) . . ?
O2 Cs1 C4 136.62(7) . . ?
O2 Cs1 C5 118.92(7) . . ?
O2 Cs1 C6 114.68(7) . . ?
O2 Cs1 C12 95.72(7) . . ?
O2 Cs1 C13 74.69(7) . . ?
O2 Cs1 C14 60.80(7) . . ?
O2 Cs1 C15 71.01(8) . . ?
O2 Cs1 C16 93.40(8) . . ?
O2 Cs1 C17 105.39(7) . . ?
O2 Cs1 C53 98.05(7) . . ?
O2 Cs1 C54 79.26(7) . . ?
O2 Cs1 C55 60.46(8) . . ?
O2 Cs1 C56 63.09(8) . . ?
O2 Cs1 C57 84.14(8) . . ?
O2 Cs1 C58 100.34(7) . . ?
C1 Cs1 C12 57.59(5) . . ?
C1 Cs1 C13 70.15(5) . . ?
C1 Cs1 C17 67.35(5) . . ?
C1 Cs1 C53 102.01(5) . . ?
C1 Cs1 C58 115.39(5) . . ?
C2 Cs1 C1 21.81(5) . . ?
C2 Cs1 C3 21.97(5) . . ?
C2 Cs1 C4 38.95(5) . . ?
C2 Cs1 C5 43.64(5) . . ?
C2 Cs1 C6 37.30(6) . . ?
C2 Cs1 C12 65.57(5) . . ?
C2 Cs1 C13 83.32(6) . . ?
C2 Cs1 C17 66.84(5) . . ?
C2 Cs1 C53 95.19(5) . . ?
C2 Cs1 C54 106.12(6) . . ?
C2 Cs1 C58 102.32(6) . . ?
C3 Cs1 C1 38.78(5) . . ?
C3 Cs1 C4 22.01(5) . . ?
C3 Cs1 C5 37.36(6) . . ?
C3 Cs1 C6 43.69(6) . . ?
C3 Cs1 C12 87.28(5) . . ?
C3 Cs1 C13 105.26(6) . . ?
C3 Cs1 C17 85.71(6) . . ?
C3 Cs1 C53 74.12(5) . . ?
C3 Cs1 C54 87.89(6) . . ?
C3 Cs1 C58 80.39(6) . . ?
C4 Cs1 C1 46.09(5) . . ?
C4 Cs1 C12 102.54(5) . . ?
C4 Cs1 C13 116.09(5) . . ?
C4 Cs1 C17 105.72(5) . . ?
C4 Cs1 C53 57.27(5) . . ?
C4 Cs1 C58 69.37(5) . . ?
C5 Cs1 C1 38.55(5) . . ?
C5 Cs1 C4 21.75(6) . . ?
C5 Cs1 C6 21.70(5) . . ?
C5 Cs1 C12 94.94(5) . . ?
C5 Cs1 C13 102.28(5) . . ?
C5 Cs1 C17 105.75(5) . . ?
C5 Cs1 C53 65.15(5) . . ?
C5 Cs1 C58 82.45(6) . . ?
C6 Cs1 C1 21.72(5) . . ?
C6 Cs1 C4 38.66(6) . . ?
C6 Cs1 C12 73.99(5) . . ?
C6 Cs1 C13 80.66(6) . . ?
C6 Cs1 C17 87.49(5) . . ?
C6 Cs1 C53 86.55(5) . . ?
C6 Cs1 C58 104.14(6) . . ?
C12 Cs1 C53 159.58(5) . . ?
C12 Cs1 C58 162.90(6) . . ?
C13 Cs1 C12 21.25(6) . . ?
C13 Cs1 C17 37.91(6) . . ?
C13 Cs1 C53 160.75(6) . . ?
C13 Cs1 C58 174.33(6) . . ?
C14 Cs1 C1 91.95(6) . . ?
C14 Cs1 C2 103.33(6) . . ?
C14 Cs1 C3 125.16(6) . . ?
C14 Cs1 C4 137.98(6) . . ?
C14 Cs1 C5 123.29(6) . . ?
C14 Cs1 C6 101.98(6) . . ?
C14 Cs1 C12 37.89(6) . . ?
C14 Cs1 C13 21.92(6) . . ?
C14 Cs1 C16 39.12(7) . . ?
C14 Cs1 C17 44.77(6) . . ?
C14 Cs1 C53 158.85(6) . . ?
C14 Cs1 C54 138.89(7) . . ?
C14 Cs1 C57 131.61(6) . . ?
C14 Cs1 C58 152.65(6) . . ?
C15 Cs1 C1 101.86(6) . . ?
C15 Cs1 C2 105.42(6) . . ?
C15 Cs1 C3 124.13(6) . . ?
C15 Cs1 C4 144.37(6) . . ?
C15 Cs1 C5 139.12(6) . . ?
C15 Cs1 C6 117.64(6) . . ?
C15 Cs1 C12 44.40(6) . . ?
C15 Cs1 C13 38.85(6) . . ?
C15 Cs1 C14 22.60(7) . . ?
C15 Cs1 C16 22.39(7) . . ?
C15 Cs1 C17 38.71(6) . . ?
C15 Cs1 C53 155.72(6) . . ?
C15 Cs1 C54 147.95(7) . . ?
C15 Cs1 C55 126.02(7) . . ?
C15 Cs1 C56 113.16(7) . . ?
C15 Cs1 C57 118.75(7) . . ?
C15 Cs1 C58 137.28(6) . . ?
C16 Cs1 C1 89.10(6) . . ?
C16 Cs1 C2 86.71(6) . . ?
C16 Cs1 C3 103.03(6) . . ?
C16 Cs1 C4 124.56(6) . . ?
C16 Cs1 C5 127.40(6) . . ?
C16 Cs1 C6 109.09(6) . . ?
C16 Cs1 C12 37.79(6) . . ?
C16 Cs1 C13 44.64(6) . . ?
C16 Cs1 C17 21.76(6) . . ?
C16 Cs1 C53 154.61(6) . . ?
C16 Cs1 C54 165.59(6) . . ?
C16 Cs1 C57 122.91(7) . . ?
C16 Cs1 C58 134.33(6) . . ?
C17 Cs1 C12 21.37(5) . . ?
C17 Cs1 C53 156.17(6) . . ?
C17 Cs1 C58 144.07(6) . . ?
C54 Cs1 C1 105.26(6) . . ?
C54 Cs1 C4 67.39(6) . . ?
C54 Cs1 C5 66.83(6) . . ?
C54 Cs1 C6 85.29(6) . . ?
C54 Cs1 C12 154.43(6) . . ?
C54 Cs1 C13 141.62(6) . . ?
C54 Cs1 C17 172.58(6) . . ?
C54 Cs1 C53 21.37(6) . . ?
C54 Cs1 C58 37.55(6) . . ?
C55 Cs1 C1 124.86(7) . . ?
C55 Cs1 C2 128.16(7) . . ?
C55 Cs1 C3 109.63(7) . . ?
C55 Cs1 C4 89.45(7) . . ?
C55 Cs1 C5 87.45(7) . . ?
C55 Cs1 C6 103.56(7) . . ?
C55 Cs1 C12 153.23(7) . . ?
C55 Cs1 C13 132.55(7) . . ?
C55 Cs1 C14 121.22(7) . . ?
C55 Cs1 C16 144.78(8) . . ?
C55 Cs1 C17 164.66(7) . . ?
C55 Cs1 C53 37.65(6) . . ?
C55 Cs1 C54 22.07(7) . . ?
C55 Cs1 C57 38.59(8) . . ?
C55 Cs1 C58 43.82(7) . . ?
C56 Cs1 C1 144.24(7) . . ?
C56 Cs1 C2 138.81(7) . . ?
C56 Cs1 C3 117.02(7) . . ?
C56 Cs1 C4 101.38(7) . . ?
C56 Cs1 C5 105.69(7) . . ?
C56 Cs1 C6 124.43(7) . . ?
C56 Cs1 C12 155.61(6) . . ?
C56 Cs1 C13 136.77(7) . . ?
C56 Cs1 C14 117.82(7) . . ?
C56 Cs1 C16 126.37(7) . . ?
C56 Cs1 C17 148.07(7) . . ?
C56 Cs1 C53 44.13(7) . . ?
C56 Cs1 C54 39.23(8) . . ?
C56 Cs1 C55 22.67(8) . . ?
C56 Cs1 C57 22.00(8) . . ?
C56 Cs1 C58 37.83(7) . . ?
C57 Cs1 C1 136.44(6) . . ?
C57 Cs1 C2 122.27(6) . . ?
C57 Cs1 C3 100.63(6) . . ?
C57 Cs1 C4 90.38(6) . . ?
C57 Cs1 C5 102.03(6) . . ?
C57 Cs1 C6 123.61(6) . . ?
C57 Cs1 C12 160.70(6) . . ?
C57 Cs1 C13 153.37(6) . . ?
C57 Cs1 C17 140.76(7) . . ?
C57 Cs1 C53 37.14(6) . . ?
C57 Cs1 C54 44.50(7) . . ?
C57 Cs1 C58 21.05(6) . . ?
C58 Cs1 C53 20.88(6) . . ?
O3 Cs2 O4 85.62(7) . . ?
O3 Cs2 C1 139.21(6) . . ?
O3 Cs2 C2 121.15(6) . . ?
O3 Cs2 C3 115.86(6) . . ?
O3 Cs2 C4 125.97(6) . . ?
O3 Cs2 C5 147.25(6) . . ?
O3 Cs2 C6 157.93(6) . . ?
O3 Cs2 C24 98.99(6) . . ?
O3 Cs2 C25 98.80(7) . . ?
O3 Cs2 C26 79.73(7) . . ?
O3 Cs2 C27 59.96(7) . . ?
O3 Cs2 C28 61.99(7) . . ?
O3 Cs2 C29 81.73(6) . . ?
O3 Cs2 C41 96.13(7) . . ?
O3 Cs2 C42 75.10(7) . . ?
O3 Cs2 C43 61.74(8) . . ?
O3 Cs2 C44 72.57(9) . . ?
O3 Cs2 C45 94.43(9) . . ?
O3 Cs2 C46 106.14(7) . . ?
O4 Cs2 C1 126.53(7) . . ?
O4 Cs2 C2 147.87(7) . . ?
O4 Cs2 C3 158.07(6) . . ?
O4 Cs2 C4 139.94(6) . . ?
O4 Cs2 C5 121.65(6) . . ?
O4 Cs2 C6 115.96(7) . . ?
O4 Cs2 C24 97.27(6) . . ?
O4 Cs2 C25 76.10(6) . . ?
O4 Cs2 C26 63.87(7) . . ?
O4 Cs2 C27 75.32(7) . . ?
O4 Cs2 C28 97.28(7) . . ?
O4 Cs2 C29 107.85(6) . . ?
O4 Cs2 C41 101.10(6) . . ?
O4 Cs2 C42 101.90(7) . . ?
O4 Cs2 C43 83.01(7) . . ?
O4 Cs2 C44 63.14(7) . . ?
O4 Cs2 C45 63.80(7) . . ?
O4 Cs2 C46 83.25(6) . . ?
C1 Cs2 C2 21.52(5) . . ?
C1 Cs2 C3 38.12(5) . . ?
C1 Cs2 C4 45.61(5) . . ?
C1 Cs2 C24 57.15(5) . . ?
C1 Cs2 C25 70.59(5) . . ?
C1 Cs2 C29 65.87(5) . . ?
C1 Cs2 C41 100.39(5) . . ?
C1 Cs2 C46 102.45(6) . . ?
C2 Cs2 C3 21.30(5) . . ?
C2 Cs2 C4 38.01(5) . . ?
C2 Cs2 C24 63.53(5) . . ?
C2 Cs2 C29 63.69(5) . . ?
C2 Cs2 C41 93.78(5) . . ?
C2 Cs2 C46 103.44(6) . . ?
C3 Cs2 C24 84.27(5) . . ?
C3 Cs2 C29 81.09(5) . . ?
C3 Cs2 C41 73.54(5) . . ?
C3 Cs2 C46 86.25(6) . . ?
C4 Cs2 C3 21.44(5) . . ?
C4 Cs2 C24 100.53(5) . . ?
C4 Cs2 C29 101.29(5) . . ?
C4 Cs2 C41 56.47(5) . . ?
C4 Cs2 C46 65.86(6) . . ?
C5 Cs2 C1 38.59(5) . . ?
C5 Cs2 C2 43.04(5) . . ?
C5 Cs2 C3 36.72(6) . . ?
C5 Cs2 C4 21.50(6) . . ?
C5 Cs2 C24 95.27(5) . . ?
C5 Cs2 C25 104.90(6) . . ?
C5 Cs2 C29 103.75(6) . . ?
C5 Cs2 C41 63.24(6) . . ?
C5 Cs2 C42 81.20(6) . . ?
C5 Cs2 C46 64.08(6) . . ?
C6 Cs2 C1 21.87(5) . . ?
C6 Cs2 C2 37.02(6) . . ?
C6 Cs2 C3 43.22(6) . . ?
C6 Cs2 C4 38.51(5) . . ?
C6 Cs2 C5 21.89(5) . . ?
C6 Cs2 C24 74.83(5) . . ?
C6 Cs2 C25 83.03(6) . . ?
C6 Cs2 C28 108.01(6) . . ?
C6 Cs2 C29 86.83(6) . . ?
C6 Cs2 C41 84.69(6) . . ?
C6 Cs2 C42 103.09(6) . . ?
C6 Cs2 C46 82.30(6) . . ?
C25 Cs2 C2 81.99(5) . . ?
C25 Cs2 C3 103.26(5) . . ?
C25 Cs2 C4 116.16(5) . . ?
C25 Cs2 C24 21.23(5) . . ?
C25 Cs2 C29 37.56(6) . . ?
C25 Cs2 C41 164.53(6) . . ?
C25 Cs2 C46 146.14(6) . . ?
C26 Cs2 C1 92.21(6) . . ?
C26 Cs2 C2 101.15(6) . . ?
C26 Cs2 C3 121.74(6) . . ?
C26 Cs2 C4 137.47(6) . . ?
C26 Cs2 C5 126.67(6) . . ?
C26 Cs2 C6 104.79(6) . . ?
C26 Cs2 C24 37.62(6) . . ?
C26 Cs2 C25 21.97(6) . . ?
C26 Cs2 C28 38.49(7) . . ?
C26 Cs2 C29 43.99(6) . . ?
C26 Cs2 C41 164.52(6) . . ?
C26 Cs2 C42 152.06(7) . . ?
C26 Cs2 C43 130.96(7) . . ?
C26 Cs2 C44 121.13(7) . . ?
C26 Cs2 C45 127.62(7) . . ?
C26 Cs2 C46 146.31(6) . . ?
C27 Cs2 C1 100.70(6) . . ?
C27 Cs2 C2 101.61(6) . . ?
C27 Cs2 C3 118.22(6) . . ?
C27 Cs2 C4 139.07(6) . . ?
C27 Cs2 C5 139.19(6) . . ?
C27 Cs2 C6 118.65(6) . . ?
C27 Cs2 C24 44.00(6) . . ?
C27 Cs2 C25 38.84(6) . . ?
C27 Cs2 C26 22.42(7) . . ?
C27 Cs2 C28 21.98(7) . . ?
C27 Cs2 C29 37.93(6) . . ?
C27 Cs2 C41 155.83(7) . . ?
C27 Cs2 C42 135.05(7) . . ?
C27 Cs2 C43 118.64(7) . . ?
C27 Cs2 C44 118.11(8) . . ?
C27 Cs2 C45 133.49(7) . . ?
C27 Cs2 C46 154.95(7) . . ?
C28 Cs2 C1 86.98(6) . . ?
C28 Cs2 C2 82.55(6) . . ?
C28 Cs2 C3 96.99(6) . . ?
C28 Cs2 C4 118.31(6) . . ?
C28 Cs2 C5 124.34(6) . . ?
C28 Cs2 C24 37.19(6) . . ?
C28 Cs2 C25 44.27(6) . . ?
C28 Cs2 C29 21.18(6) . . ?
C28 Cs2 C41 150.19(7) . . ?
C28 Cs2 C42 131.11(7) . . ?
C28 Cs2 C46 167.94(7) . . ?
C29 Cs2 C24 21.05(5) . . ?
C29 Cs2 C41 150.67(6) . . ?
C41 Cs2 C24 157.00(5) . . ?
C42 Cs2 C1 114.81(5) . . ?
C42 Cs2 C2 102.12(6) . . ?
C42 Cs2 C3 80.84(6) . . ?
C42 Cs2 C4 69.21(6) . . ?
C42 Cs2 C24 159.36(6) . . ?
C42 Cs2 C25 173.77(6) . . ?
C42 Cs2 C29 140.46(7) . . ?
C42 Cs2 C41 21.21(7) . . ?
C42 Cs2 C46 37.82(7) . . ?
C43 Cs2 C1 136.75(6) . . ?
C43 Cs2 C2 123.87(6) . . ?
C43 Cs2 C3 102.69(6) . . ?
C43 Cs2 C4 91.18(6) . . ?
C43 Cs2 C5 101.01(7) . . ?
C43 Cs2 C6 122.48(7) . . ?
C43 Cs2 C24 160.70(7) . . ?
C43 Cs2 C25 152.65(6) . . ?
C43 Cs2 C28 123.52(8) . . ?
C43 Cs2 C29 141.31(8) . . ?
C43 Cs2 C41 37.81(7) . . ?
C43 Cs2 C42 22.20(6) . . ?
C43 Cs2 C45 38.53(9) . . ?
C43 Cs2 C46 44.48(8) . . ?
C44 Cs2 C1 140.63(7) . . ?
C44 Cs2 C2 137.67(6) . . ?
C44 Cs2 C3 117.04(6) . . ?
C44 Cs2 C4 100.16(7) . . ?
C44 Cs2 C5 102.16(7) . . ?
C44 Cs2 C6 120.04(8) . . ?
C44 Cs2 C24 158.70(6) . . ?
C44 Cs2 C25 138.65(6) . . ?
C44 Cs2 C28 131.95(8) . . ?
C44 Cs2 C29 153.11(8) . . ?
C44 Cs2 C41 43.90(6) . . ?
C44 Cs2 C42 38.77(6) . . ?
C44 Cs2 C43 22.30(8) . . ?
C44 Cs2 C45 21.86(9) . . ?
C44 Cs2 C46 38.18(8) . . ?
C45 Cs2 C1 120.80(8) . . ?
C45 Cs2 C2 124.76(7) . . ?
C45 Cs2 C3 107.71(6) . . ?
C45 Cs2 C4 87.39(7) . . ?
C45 Cs2 C5 83.77(7) . . ?
C45 Cs2 C6 99.28(8) . . ?
C45 Cs2 C24 155.90(7) . . ?
C45 Cs2 C25 136.50(6) . . ?
C45 Cs2 C28 151.88(8) . . ?
C45 Cs2 C29 171.19(6) . . ?
C45 Cs2 C41 37.34(6) . . ?
C45 Cs2 C42 44.36(7) . . ?
C45 Cs2 C46 21.54(7) . . ?
C46 Cs2 C24 154.82(7) . . ?
C46 Cs2 C29 167.12(6) . . ?
C46 Cs2 C41 21.18(6) . . ?
N1 Al1 H1AL 112.4(11) . . ?
N1 Al1 N2 98.94(10) . . ?
N1 Al1 C1 113.68(9) . . ?
N2 Al1 H1AL 112.7(10) . . ?
N2 Al1 C1 113.39(10) . . ?
C1 Al1 H1AL 105.9(10) . . ?
N3 Al2 H2AL 111.8(11) . . ?
N3 Al2 N4 98.83(10) . . ?
N3 Al2 C4 112.41(10) . . ?
N4 Al2 H2AL 112.5(10) . . ?
N4 Al2 C4 113.79(10) . . ?
C4 Al2 H2AL 107.5(10) . . ?
C65 O1 Cs1 123.0(3) . . ?
C65 O1 C68 107.7(3) . . ?
C68 O1 Cs1 129.4(3) . . ?
C69 O2 Cs1 118.0(9) . . ?
C72 O2 Cs1 127.5(6) . . ?
C72 O2 C69 114.4(10) . . ?
C69A O2 Cs1 127.0(14) . . ?
C72A O2 Cs1 135.8(6) . . ?
C72A O2 C69A 96.1(16) . . ?
C73 O3 Cs2 128.9(4) . . ?
C76 O3 Cs2 124.6(3) . . ?
C76 O3 C73 105.8(5) . . ?
C73A O3 Cs2 128.6(12) . . ?
C73A O3 C76A 109.1(15) . . ?
C76A O3 Cs2 122.1(9) . . ?
C77 O4 Cs2 126.9(2) . . ?
C80 O4 Cs2 124.8(2) . . ?
C80 O4 C77 107.6(3) . . ?
C8 N1 Al1 117.48(16) . . ?
C8 N1 C12 116.0(2) . . ?
C12 N1 Al1 125.85(16) . . ?
C10 N2 Al1 118.36(17) . . ?
C10 N2 C24 116.03(19) . . ?
C24 N2 Al1 124.11(16) . . ?
C37 N3 Al2 117.92(17) . . ?
C37 N3 C41 115.4(2) . . ?
C41 N3 Al2 126.04(17) . . ?
C39 N4 Al2 119.45(19) . . ?
C39 N4 C53 115.9(2) . . ?
C53 N4 Al2 123.81(16) . . ?
Cs2 C1 Cs1 135.10(7) . . ?
Al1 C1 Cs1 113.37(9) . . ?
Al1 C1 Cs2 111.36(8) . . ?
C2 C1 Cs1 76.68(13) . . ?
C2 C1 Cs2 81.01(14) . . ?
C2 C1 Al1 125.29(18) . . ?
C2 C1 C6 114.8(2) . . ?
C6 C1 Cs1 78.56(13) . . ?
C6 C1 Cs2 76.27(14) . . ?
C6 C1 Al1 119.92(19) . . ?
Cs1 C2 Cs2 135.70(7) . . ?
Cs1 C2 H2 110.6 . . ?
Cs2 C2 H2 113.7 . . ?
C1 C2 Cs1 81.51(14) . . ?
C1 C2 Cs2 77.48(14) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 Cs1 79.11(14) . . ?
C3 C2 Cs2 80.32(14) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 H2 118.6 . . ?
Cs1 C3 Cs2 134.71(7) . . ?
Cs1 C3 H3 111.4 . . ?
Cs2 C3 H3 113.9 . . ?
C2 C3 Cs1 78.92(15) . . ?
C2 C3 Cs2 78.39(14) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.5(2) . . ?
C4 C3 Cs1 80.88(15) . . ?
C4 C3 Cs2 79.14(14) . . ?
C4 C3 H3 118.8 . . ?
Cs1 C4 Cs2 133.14(7) . . ?
Al2 C4 Cs1 113.53(9) . . ?
Al2 C4 Cs2 113.33(9) . . ?
C3 C4 Cs1 77.11(14) . . ?
C3 C4 Cs2 79.42(14) . . ?
C3 C4 Al2 121.12(19) . . ?
C5 C4 Cs1 78.38(15) . . ?
C5 C4 Cs2 75.26(14) . . ?
C5 C4 Al2 124.62(19) . . ?
C5 C4 C3 114.3(2) . . ?
Cs1 C5 H5 111.9 . . ?
Cs2 C5 Cs1 137.55(7) . . ?
Cs2 C5 H5 110.4 . . ?
C4 C5 Cs1 79.87(15) . . ?
C4 C5 Cs2 83.24(15) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 Cs1 79.74(15) . . ?
C6 C5 Cs2 77.64(14) . . ?
C6 C5 C4 123.3(2) . . ?
C6 C5 H5 118.4 . . ?
Cs1 C6 H6 113.0 . . ?
Cs2 C6 Cs1 138.38(8) . . ?
Cs2 C6 H6 108.6 . . ?
C1 C6 Cs1 79.71(13) . . ?
C1 C6 Cs2 81.86(14) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 Cs1 78.56(14) . . ?
C5 C6 Cs2 80.47(15) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
N1 C8 C7 119.9(2) . . ?
C9 C8 N1 121.1(2) . . ?
C9 C8 C7 118.9(2) . . ?
C8 C9 H9 114.8 . . ?
C8 C9 C10 130.4(2) . . ?
C10 C9 H9 114.8 . . ?
N2 C10 C9 119.8(2) . . ?
N2 C10 C11 121.4(2) . . ?
C9 C10 C11 118.8(2) . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
N1 C12 Cs1 121.41(14) . . ?
C13 C12 Cs1 75.19(15) . . ?
C13 C12 N1 120.9(2) . . ?
C13 C12 C17 119.9(2) . . ?
C17 C12 Cs1 76.01(14) . . ?
C17 C12 N1 119.1(2) . . ?
C12 C13 Cs1 83.56(15) . . ?
C12 C13 C18 121.5(2) . . ?
C14 C13 Cs1 71.07(16) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 C18 119.3(3) . . ?
C18 C13 Cs1 115.36(19) . . ?
Cs1 C14 H14 107.2 . . ?
C13 C14 Cs1 87.01(17) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 Cs1 76.16(18) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
Cs1 C15 H15 106.2 . . ?
C14 C15 Cs1 81.24(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 Cs1 82.77(18) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
Cs1 C16 H16 109.1 . . ?
C15 C16 Cs1 74.83(17) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 Cs1 86.56(16) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 Cs1 82.62(15) . . ?
C12 C17 C21 121.2(2) . . ?
C16 C17 Cs1 71.68(16) . . ?
C16 C17 C12 118.7(3) . . ?
C16 C17 C21 120.1(2) . . ?
C21 C17 Cs1 116.95(17) . . ?
C13 C18 H18 107.6 . . ?
C13 C18 C19 111.0(3) . . ?
C13 C18 C20 112.0(3) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 110.8(3) . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.0 . . ?
C17 C21 C22 110.5(3) . . ?
C17 C21 C23 112.5(3) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 109.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 Cs2 120.96(13) . . ?
C25 C24 Cs2 73.13(14) . . ?
C25 C24 N2 120.7(2) . . ?
C25 C24 C29 119.7(2) . . ?
C29 C24 Cs2 77.93(15) . . ?
C29 C24 N2 119.7(2) . . ?
C24 C25 Cs2 85.63(15) . . ?
C24 C25 C30 121.5(2) . . ?
C26 C25 Cs2 70.99(15) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 120.0(2) . . ?
C30 C25 Cs2 114.59(16) . . ?
Cs2 C26 H26 105.0 . . ?
C25 C26 Cs2 87.04(15) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 Cs2 78.45(17) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
Cs2 C27 H27 105.9 . . ?
C26 C27 Cs2 79.13(17) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 Cs2 85.02(17) . . ?
C28 C27 H27 120.2 . . ?
Cs2 C28 H28 111.0 . . ?
C27 C28 Cs2 73.00(17) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 Cs2 86.61(16) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 Cs2 81.02(15) . . ?
C24 C29 C33 121.1(2) . . ?
C28 C29 Cs2 72.21(16) . . ?
C28 C29 C24 119.1(3) . . ?
C28 C29 C33 119.7(3) . . ?
C33 C29 Cs2 118.70(18) . . ?
C25 C30 H30 107.8 . . ?
C25 C30 C31 111.5(2) . . ?
C25 C30 C32 110.8(3) . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 110.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 107.8 . . ?
C29 C33 C34 110.8(3) . . ?
C29 C33 C35 113.0(3) . . ?
C34 C33 H33 107.8 . . ?
C35 C33 H33 107.8 . . ?
C35 C33 C34 109.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H36D C36 H36E 120.0 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C37 C36 H36D 120.0 . . ?
C37 C36 H36E 120.0 . . ?
N3 C37 C36 119.9(3) . . ?
C38 C37 N3 121.1(3) . . ?
C38 C37 C36 118.9(3) . . ?
C37 C38 H38 114.9 . . ?
C37 C38 C39 130.3(3) . . ?
C39 C38 H38 114.9 . . ?
N4 C39 C38 120.0(2) . . ?
N4 C39 C40 121.1(3) . . ?
C38 C39 C40 118.9(3) . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 H40B 120.0 . . ?
C39 C40 H40C 109.5 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
H40A C40 H40B 120.0 . . ?
H40C C40 H40D 109.5 . . ?
H40C C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
N3 C41 Cs2 122.12(15) . . ?
C42 C41 Cs2 73.32(15) . . ?
C42 C41 N3 120.8(2) . . ?
C42 C41 C46 120.2(3) . . ?
C46 C41 Cs2 77.20(15) . . ?
C46 C41 N3 118.9(3) . . ?
C41 C42 Cs2 85.47(16) . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C47 121.6(2) . . ?
C43 C42 Cs2 72.12(16) . . ?
C43 C42 C47 119.5(3) . . ?
C47 C42 Cs2 111.8(2) . . ?
Cs2 C43 H43 106.2 . . ?
C42 C43 Cs2 85.68(17) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 Cs2 78.40(19) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
Cs2 C44 H44 107.3 . . ?
C43 C44 Cs2 79.31(19) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 Cs2 83.7(2) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
Cs2 C45 H45 110.4 . . ?
C44 C45 Cs2 74.5(2) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.5(3) . . ?
C46 C45 Cs2 85.84(18) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 Cs2 81.62(16) . . ?
C41 C46 C50 121.5(3) . . ?
C45 C46 Cs2 72.62(18) . . ?
C45 C46 C41 118.1(3) . . ?
C45 C46 C50 120.4(3) . . ?
C50 C46 Cs2 116.24(19) . . ?
C42 C47 H47 107.6 . . ?
C42 C47 C48 110.2(3) . . ?
C42 C47 C49 112.3(3) . . ?
C48 C47 H47 107.6 . . ?
C48 C47 C49 111.4(4) . . ?
C49 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.4 . . ?
C46 C50 C51 112.7(3) . . ?
C46 C50 C52 112.1(3) . . ?
C51 C50 H50 107.4 . . ?
C51 C50 C52 109.5(3) . . ?
C52 C50 H50 107.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 Cs1 121.45(14) . . ?
C54 C53 Cs1 71.38(15) . . ?
C54 C53 N4 119.7(3) . . ?
C58 C53 Cs1 78.98(16) . . ?
C58 C53 N4 120.8(2) . . ?
C58 C53 C54 119.5(3) . . ?
C53 C54 Cs1 87.25(16) . . ?
C53 C54 C59 120.6(3) . . ?
C55 C54 Cs1 71.19(17) . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C59 120.9(3) . . ?
C59 C54 Cs1 112.54(19) . . ?
Cs1 C55 H55 105.4 . . ?
C54 C55 Cs1 86.74(17) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 Cs1 78.45(19) . . ?
C56 C55 C54 122.2(3) . . ?
C56 C55 H55 118.9 . . ?
Cs1 C56 H56 104.8 . . ?
C55 C56 Cs1 78.88(18) . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(3) . . ?
C57 C56 Cs1 86.24(18) . . ?
C57 C56 H56 120.4 . . ?
Cs1 C57 H57 111.0 . . ?
C56 C57 Cs1 71.76(17) . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.3(3) . . ?
C58 C57 Cs1 87.78(16) . . ?
C58 C57 H57 119.3 . . ?
C53 C58 Cs1 80.14(15) . . ?
C53 C58 C62 117.4(9) . . ?
C53 C58 C62A 124.4(9) . . ?
C57 C58 Cs1 71.17(16) . . ?
C57 C58 C53 119.3(3) . . ?
C57 C58 C62 122.7(9) . . ?
C57 C58 C62A 115.9(9) . . ?
C62 C58 Cs1 127.3(8) . . ?
C62A C58 Cs1 112.4(10) . . ?
C54 C59 H59 107.6 . . ?
C54 C59 C60 113.3(3) . . ?
C54 C59 C61 111.0(3) . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C61 109.5(3) . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O1 C65 H65A 110.5 . . ?
O1 C65 H65B 110.5 . . ?
O1 C65 C66 106.3(4) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C67 C66 C65 102.8(4) . . ?
C67 C66 H66A 111.2 . . ?
C67 C66 H66B 111.2 . . ?
C66 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 C66 105.9(4) . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
O1 C68 C67 107.2(4) . . ?
O1 C68 H68A 110.3 . . ?
O1 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
O4 C77 H77A 109.9 . . ?
O4 C77 H77B 109.9 . . ?
O4 C77 C78 108.9(4) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C77 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C77 C78 C79 104.2(5) . . ?
H78A C78 H78B 108.9 . . ?
C79 C78 H78A 110.9 . . ?
C79 C78 H78B 110.9 . . ?
C78 C79 H79A 111.1 . . ?
C78 C79 H79B 111.1 . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 C78 103.1(5) . . ?
C80 C79 H79A 111.1 . . ?
C80 C79 H79B 111.1 . . ?
O4 C80 C79 107.0(4) . . ?
O4 C80 H80A 110.3 . . ?
O4 C80 H80B 110.3 . . ?
C79 C80 H80A 110.3 . . ?
C79 C80 H80B 110.3 . . ?
H80A C80 H80B 108.6 . . ?
C58 C62 H62 107.8 . . ?
C58 C62 C63 109.3(10) . . ?
C63 C62 H62 107.8 . . ?
C64 C62 C58 114.9(13) . . ?
C64 C62 H62 107.8 . . ?
C64 C62 C63 109.1(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C69 H69A 111.1 . . ?
O2 C69 H69B 111.1 . . ?
O2 C69 C70 103.3(13) . . ?
H69A C69 H69B 109.1 . . ?
C70 C69 H69A 111.1 . . ?
C70 C69 H69B 111.1 . . ?
C69 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
C69 C70 C71 106.4(14) . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.5 . . ?
C71 C70 H70B 110.5 . . ?
C70 C71 H71A 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C72 C71 C70 105.0(10) . . ?
C72 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
O2 C72 C71 104.2(9) . . ?
O2 C72 H72A 110.9 . . ?
O2 C72 H72B 110.9 . . ?
C71 C72 H72A 110.9 . . ?
C71 C72 H72B 110.9 . . ?
H72A C72 H72B 108.9 . . ?
O3 C73 H73A 110.4 . . ?
O3 C73 H73B 110.4 . . ?
O3 C73 C74 106.5(6) . . ?
H73A C73 H73B 108.6 . . ?
C74 C73 H73A 110.4 . . ?
C74 C73 H73B 110.4 . . ?
C73 C74 H74A 110.8 . . ?
C73 C74 H74B 110.8 . . ?
C73 C74 C75 104.9(6) . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C74 C75 H75A 111.0 . . ?
C74 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 C74 103.8(5) . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
O3 C76 C75 102.3(4) . . ?
O3 C76 H76A 111.3 . . ?
O3 C76 H76B 111.3 . . ?
C75 C76 H76A 111.3 . . ?
C75 C76 H76B 111.3 . . ?
H76A C76 H76B 109.2 . . ?
C58 C62A H62A 107.4 . . ?
C58 C62A C64A 108.1(16) . . ?
C63A C62A C58 113.5(12) . . ?
C63A C62A H62A 107.4 . . ?
C63A C62A C64A 112.9(16) . . ?
C64A C62A H62A 107.4 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O2 C69A H69C 110.0 . . ?
O2 C69A H69D 110.0 . . ?
O2 C69A C70A 108(2) . . ?
H69C C69A H69D 108.4 . . ?
C70A C69A H69C 110.0 . . ?
C70A C69A H69D 110.0 . . ?
C69A C70A H70C 112.7 . . ?
C69A C70A H70D 112.7 . . ?
C69A C70A C71A 95(2) . . ?
H70C C70A H70D 110.2 . . ?
C71A C70A H70C 112.7 . . ?
C71A C70A H70D 112.7 . . ?
C70A C71A H71C 111.8 . . ?
C70A C71A H71D 111.8 . . ?
H71C C71A H71D 109.5 . . ?
C72A C71A C70A 100.1(15) . . ?
C72A C71A H71C 111.8 . . ?
C72A C71A H71D 111.8 . . ?
O2 C72A C71A 114.5(9) . . ?
O2 C72A H72C 108.6 . . ?
O2 C72A H72D 108.6 . . ?
C71A C72A H72C 108.6 . . ?
C71A C72A H72D 108.6 . . ?
H72C C72A H72D 107.6 . . ?
O3 C73A H73C 110.6 . . ?
O3 C73A H73D 110.6 . . ?
O3 C73A C74A 105.6(17) . . ?
H73C C73A H73D 108.7 . . ?
C74A C73A H73C 110.6 . . ?
C74A C73A H73D 110.6 . . ?
C73A C74A H74C 110.8 . . ?
C73A C74A H74D 110.8 . . ?
C73A C74A C75A 104.5(19) . . ?
H74C C74A H74D 108.9 . . ?
C75A C74A H74C 110.8 . . ?
C75A C74A H74D 110.8 . . ?
C74A C75A H75C 111.0 . . ?
C74A C75A H75D 111.0 . . ?
H75C C75A H75D 109.0 . . ?
C76A C75A C74A 103.7(17) . . ?
C76A C75A H75C 111.0 . . ?
C76A C75A H75D 111.0 . . ?
O3 C76A C75A 101.0(11) . . ?
O3 C76A H76C 111.6 . . ?
O3 C76A H76D 111.6 . . ?
C75A C76A H76C 111.6 . . ?
C75A C76A H76D 111.6 . . ?
H76C C76A H76D 109.4 . . ?
C84 O5 C81 106.4(9) . . ?
O5 C81 H81A 109.8 . . ?
O5 C81 H81B 109.8 . . ?
O5 C81 C82 109.2(9) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
C81 C82 H82A 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 C81 105.5(7) . . ?
C83 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
C82 C83 H83A 110.0 . . ?
C82 C83 H83B 110.0 . . ?
C82 C83 C84 108.7(7) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
O5 C84 C83 109.9(8) . . ?
O5 C84 H84A 109.7 . . ?
O5 C84 H84B 109.7 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
C85 O6 C88 109.6(6) . . ?
O6 C85 H85A 110.2 . . ?
O6 C85 H85B 110.2 . . ?
O6 C85 C86 107.5(5) . . ?
H85A C85 H85B 108.5 . . ?
C86 C85 H85A 110.2 . . ?
C86 C85 H85B 110.2 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
C87 C86 C85 105.0(5) . . ?
C87 C86 H86A 110.7 . . ?
C87 C86 H86B 110.7 . . ?
C86 C87 H87A 110.2 . . ?
C86 C87 H87B 110.2 . . ?
C86 C87 C88 107.5(5) . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
O6 C88 C87 104.0(5) . . ?
O6 C88 H88A 111.0 . . ?
O6 C88 H88B 111.0 . . ?
C87 C88 H88A 111.0 . . ?
C87 C88 H88B 111.0 . . ?
H88A C88 H88B 109.0 . . ?
C81A O5A C84A 109.1(16) . . ?
O5A C81A H81C 110.3 . . ?
O5A C81A H81D 110.3 . . ?
O5A C81A C82A 107.0(15) . . ?
H81C C81A H81D 108.6 . . ?
C82A C81A H81C 110.3 . . ?
C82A C81A H81D 110.3 . . ?
C81A C82A H82C 110.4 . . ?
C81A C82A H82D 110.4 . . ?
H82C C82A H82D 108.6 . . ?
C83A C82A C81A 106.7(11) . . ?
C83A C82A H82C 110.4 . . ?
C83A C82A H82D 110.4 . . ?
C82A C83A H83C 109.9 . . ?
C82A C83A H83D 109.9 . . ?
C82A C83A C84A 109.1(11) . . ?
H83C C83A H83D 108.3 . . ?
C84A C83A H83C 109.9 . . ?
C84A C83A H83D 109.9 . . ?
O5A C84A H84C 110.7 . . ?
O5A C84A H84D 110.7 . . ?
C83A C84A O5A 105.1(15) . . ?
C83A C84A H84C 110.7 . . ?
C83A C84A H84D 110.7 . . ?
H84C C84A H84D 108.8 . . ?
C88A O6A C85A 110(3) . . ?
O6A C85A H85C 110.7 . . ?
O6A C85A H85D 110.7 . . ?
O6A C85A C86A 105(2) . . ?
H85C C85A H85D 108.8 . . ?
C86A C85A H85C 110.7 . . ?
C86A C85A H85D 110.7 . . ?
C85A C86A H86C 111.2 . . ?
C85A C86A H86D 111.2 . . ?
C85A C86A C87A 102.7(12) . . ?
H86C C86A H86D 109.1 . . ?
C87A C86A H86C 111.2 . . ?
C87A C86A H86D 111.2 . . ?
C86A C87A H87C 111.3 . . ?
C86A C87A H87D 111.3 . . ?
H87C C87A H87D 109.2 . . ?
C88A C87A C86A 102.5(12) . . ?
C88A C87A H87C 111.3 . . ?
C88A C87A H87D 111.3 . . ?
O6A C88A C87A 103(3) . . ?
O6A C88A H88C 111.1 . . ?
O6A C88A H88D 111.1 . . ?
C87A C88A H88C 111.1 . . ?
C87A C88A H88D 111.1 . . ?
H88C C88A H88D 109.1 . . ?

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
Cs1 O1 C65 C66 -152.9(4) . . . . ?
Cs1 O1 C68 C67 169.3(4) . . . . ?
Cs1 O2 C69 C70 174.2(11) . . . . ?
Cs1 O2 C72 C71 -158.3(7) . . . . ?
Cs1 O2 C69A C70A 149.8(15) . . . . ?
Cs1 O2 C72A C71A -179.6(8) . . . . ?
Cs1 C1 C2 Cs2 140.75(5) . . . . ?
Cs1 C1 C2 C3 71.1(2) . . . . ?
Cs1 C1 C6 Cs2 -142.51(5) . . . . ?
Cs1 C1 C6 C5 -69.3(2) . . . . ?
Cs1 C2 C3 Cs2 140.55(5) . . . . ?
Cs1 C2 C3 C4 71.6(2) . . . . ?
Cs1 C3 C4 Cs2 139.14(5) . . . . ?
Cs1 C3 C4 Al2 -109.89(16) . . . . ?
Cs1 C3 C4 C5 70.7(2) . . . . ?
Cs1 C4 C5 Cs2 140.89(5) . . . . ?
Cs1 C4 C5 C6 70.5(2) . . . . ?
Cs1 C5 C6 Cs2 143.84(6) . . . . ?
Cs1 C5 C6 C1 69.9(2) . . . . ?
Cs1 C12 C13 C14 64.1(2) . . . . ?
Cs1 C12 C13 C18 -115.9(3) . . . . ?
Cs1 C12 C17 C16 -64.4(2) . . . . ?
Cs1 C12 C17 C21 117.1(2) . . . . ?
Cs1 C13 C14 C15 71.9(3) . . . . ?
Cs1 C13 C18 C19 8.5(3) . . . . ?
Cs1 C13 C18 C20 133.0(3) . . . . ?
Cs1 C14 C15 C16 76.3(3) . . . . ?
Cs1 C15 C16 C17 76.3(3) . . . . ?
Cs1 C16 C17 C12 70.4(2) . . . . ?
Cs1 C16 C17 C21 -111.1(2) . . . . ?
Cs1 C17 C21 C22 -158.6(2) . . . . ?
Cs1 C17 C21 C23 -35.7(3) . . . . ?
Cs1 C53 C54 C55 -66.8(2) . . . . ?
Cs1 C53 C54 C59 114.7(3) . . . . ?
Cs1 C53 C58 C57 61.8(2) . . . . ?
Cs1 C53 C58 C62 -127.0(9) . . . . ?
Cs1 C53 C58 C62A -110.5(12) . . . . ?
Cs1 C54 C55 C56 -74.2(3) . . . . ?
Cs1 C54 C59 C60 -35.0(4) . . . . ?
Cs1 C54 C59 C61 -158.7(3) . . . . ?
Cs1 C55 C56 C57 -79.2(3) . . . . ?
Cs1 C56 C57 C58 -75.6(3) . . . . ?
Cs1 C57 C58 C53 -66.5(2) . . . . ?
Cs1 C57 C58 C62 122.8(10) . . . . ?
Cs1 C57 C58 C62A 106.4(11) . . . . ?
Cs1 C58 C62 C63 20(2) . . . . ?
Cs1 C58 C62 C64 142.9(9) . . . . ?
Cs1 C58 C62A C63A 6(2) . . . . ?
Cs1 C58 C62A C64A 132.1(11) . . . . ?
Cs2 O3 C73 C74 -162.0(5) . . . . ?
Cs2 O3 C76 C75 148.0(4) . . . . ?
Cs2 O3 C73A C74A 170.8(18) . . . . ?
Cs2 O3 C76A C75A -151.0(14) . . . . ?
Cs2 O4 C77 C78 180.0(4) . . . . ?
Cs2 O4 C80 C79 163.3(4) . . . . ?
Cs2 C1 C2 Cs1 -140.75(5) . . . . ?
Cs2 C1 C2 C3 -69.6(2) . . . . ?
Cs2 C1 C6 Cs1 142.51(5) . . . . ?
Cs2 C1 C6 C5 73.2(2) . . . . ?
Cs2 C2 C3 Cs1 -140.55(5) . . . . ?
Cs2 C2 C3 C4 -69.0(2) . . . . ?
Cs2 C3 C4 Cs1 -139.14(5) . . . . ?
Cs2 C3 C4 Al2 110.97(16) . . . . ?
Cs2 C3 C4 C5 -68.40(19) . . . . ?
Cs2 C4 C5 Cs1 -140.89(5) . . . . ?
Cs2 C4 C5 C6 -70.4(2) . . . . ?
Cs2 C5 C6 Cs1 -143.84(6) . . . . ?
Cs2 C5 C6 C1 -74.0(2) . . . . ?
Cs2 C24 C25 C26 -65.6(2) . . . . ?
Cs2 C24 C25 C30 116.3(2) . . . . ?
Cs2 C24 C29 C28 63.8(2) . . . . ?
Cs2 C24 C29 C33 -118.2(2) . . . . ?
Cs2 C25 C26 C27 -74.5(3) . . . . ?
Cs2 C25 C30 C31 -134.8(2) . . . . ?
Cs2 C25 C30 C32 -10.7(3) . . . . ?
Cs2 C26 C27 C28 -77.8(3) . . . . ?
Cs2 C27 C28 C29 -75.1(3) . . . . ?
Cs2 C28 C29 C24 -68.5(2) . . . . ?
Cs2 C28 C29 C33 113.4(2) . . . . ?
Cs2 C29 C33 C34 161.5(3) . . . . ?
Cs2 C29 C33 C35 38.1(3) . . . . ?
Cs2 C41 C42 C43 -66.7(2) . . . . ?
Cs2 C41 C42 C47 112.9(3) . . . . ?
Cs2 C41 C46 C45 65.1(2) . . . . ?
Cs2 C41 C46 C50 -115.7(3) . . . . ?
Cs2 C42 C43 C44 -73.8(3) . . . . ?
Cs2 C42 C47 C48 -6.1(3) . . . . ?
Cs2 C42 C47 C49 -130.9(3) . . . . ?
Cs2 C43 C44 C45 -76.0(3) . . . . ?
Cs2 C44 C45 C46 -75.0(3) . . . . ?
Cs2 C45 C46 C41 -70.1(2) . . . . ?
Cs2 C45 C46 C50 110.7(3) . . . . ?
Cs2 C46 C50 C51 38.3(3) . . . . ?
Cs2 C46 C50 C52 162.5(2) . . . . ?
Al1 N1 C8 C7 156.0(2) . . . . ?
Al1 N1 C8 C9 -21.9(4) . . . . ?
Al1 N1 C12 Cs1 13.3(3) . . . . ?
Al1 N1 C12 C13 -77.6(3) . . . . ?
Al1 N1 C12 C17 104.2(3) . . . . ?
Al1 N2 C10 C9 19.8(3) . . . . ?
Al1 N2 C10 C11 -158.7(2) . . . . ?
Al1 N2 C24 Cs2 -11.6(2) . . . . ?
Al1 N2 C24 C25 76.2(3) . . . . ?
Al1 N2 C24 C29 -105.1(2) . . . . ?
Al1 C1 C2 Cs1 109.38(17) . . . . ?
Al1 C1 C2 Cs2 -109.86(17) . . . . ?
Al1 C1 C2 C3 -179.49(19) . . . . ?
Al1 C1 C6 Cs1 -110.52(15) . . . . ?
Al1 C1 C6 Cs2 106.98(15) . . . . ?
Al1 C1 C6 C5 -179.80(19) . . . . ?
Al2 N3 C37 C36 -155.2(3) . . . . ?
Al2 N3 C37 C38 21.6(4) . . . . ?
Al2 N3 C41 Cs2 -12.8(3) . . . . ?
Al2 N3 C41 C42 76.0(3) . . . . ?
Al2 N3 C41 C46 -105.6(3) . . . . ?
Al2 N4 C39 C38 -18.4(4) . . . . ?
Al2 N4 C39 C40 159.8(3) . . . . ?
Al2 N4 C53 Cs1 18.7(3) . . . . ?
Al2 N4 C53 C54 104.0(3) . . . . ?
Al2 N4 C53 C58 -77.2(3) . . . . ?
Al2 C4 C5 Cs1 110.68(18) . . . . ?
Al2 C4 C5 Cs2 -108.42(17) . . . . ?
Al2 C4 C5 C6 -178.81(19) . . . . ?
O1 C65 C66 C67 -32.2(6) . . . . ?
O2 C69 C70 C71 -13(2) . . . . ?
O2 C69A C70A C71A 52(3) . . . . ?
O3 C73 C74 C75 -2.4(13) . . . . ?
O3 C73A C74A C75A -11(4) . . . . ?
O4 C77 C78 C79 10.0(7) . . . . ?
N1 Al1 N2 C10 -36.9(2) . . . . ?
N1 Al1 N2 C24 157.63(19) . . . . ?
N1 C8 C9 C10 -5.3(5) . . . . ?
N1 C12 C13 Cs1 118.0(2) . . . . ?
N1 C12 C13 C14 -177.9(2) . . . . ?
N1 C12 C13 C18 2.2(4) . . . . ?
N1 C12 C17 Cs1 -118.4(2) . . . . ?
N1 C12 C17 C16 177.2(2) . . . . ?
N1 C12 C17 C21 -1.3(4) . . . . ?
N2 Al1 N1 C8 37.7(2) . . . . ?
N2 Al1 N1 C12 -151.9(2) . . . . ?
N2 C24 C25 Cs2 -116.4(2) . . . . ?
N2 C24 C25 C26 178.0(2) . . . . ?
N2 C24 C25 C30 -0.2(4) . . . . ?
N2 C24 C29 Cs2 118.9(2) . . . . ?
N2 C24 C29 C28 -177.3(2) . . . . ?
N2 C24 C29 C33 0.7(4) . . . . ?
N3 Al2 N4 C39 34.8(2) . . . . ?
N3 Al2 N4 C53 -156.1(2) . . . . ?
N3 C37 C38 C39 4.3(5) . . . . ?
N3 C41 C42 Cs2 -117.9(2) . . . . ?
N3 C41 C42 C43 175.4(2) . . . . ?
N3 C41 C42 C47 -5.0(4) . . . . ?
N3 C41 C46 Cs2 119.8(2) . . . . ?
N3 C41 C46 C45 -175.1(2) . . . . ?
N3 C41 C46 C50 4.1(4) . . . . ?
N4 Al2 N3 C37 -35.9(2) . . . . ?
N4 Al2 N3 C41 153.5(2) . . . . ?
N4 C53 C54 Cs1 -116.2(2) . . . . ?
N4 C53 C54 C55 177.0(2) . . . . ?
N4 C53 C54 C59 -1.5(4) . . . . ?
N4 C53 C58 Cs1 120.2(2) . . . . ?
N4 C53 C58 C57 -178.1(2) . . . . ?
N4 C53 C58 C62 -6.8(9) . . . . ?
N4 C53 C58 C62A 9.7(12) . . . . ?
C1 Al1 N1 C8 158.20(19) . . . . ?
C1 Al1 N1 C12 -31.4(2) . . . . ?
C1 Al1 N2 C10 -157.68(18) . . . . ?
C1 Al1 N2 C24 36.9(2) . . . . ?
C1 C2 C3 Cs1 -72.4(2) . . . . ?
C1 C2 C3 Cs2 68.2(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C1 C6 Cs1 69.37(19) . . . . ?
C2 C1 C6 Cs2 -73.14(19) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C3 C4 Cs1 -70.6(2) . . . . ?
C2 C3 C4 Cs2 68.6(2) . . . . ?
C2 C3 C4 Al2 179.56(19) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Cs1 -69.97(19) . . . . ?
C3 C4 C5 Cs2 70.9(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 Al2 N3 C37 -156.3(2) . . . . ?
C4 Al2 N3 C41 33.1(3) . . . . ?
C4 Al2 N4 C39 154.1(2) . . . . ?
C4 Al2 N4 C53 -36.8(2) . . . . ?
C4 C5 C6 Cs1 -70.6(2) . . . . ?
C4 C5 C6 Cs2 73.3(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C6 C1 C2 Cs1 -70.50(19) . . . . ?
C6 C1 C2 Cs2 70.25(19) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C7 C8 C9 C10 176.8(3) . . . . ?
C8 N1 C12 Cs1 -176.18(17) . . . . ?
C8 N1 C12 C13 92.9(3) . . . . ?
C8 N1 C12 C17 -85.2(3) . . . . ?
C8 C9 C10 N2 6.5(5) . . . . ?
C8 C9 C10 C11 -175.0(3) . . . . ?
C10 N2 C24 Cs2 -177.38(16) . . . . ?
C10 N2 C24 C25 -89.5(3) . . . . ?
C10 N2 C24 C29 89.1(3) . . . . ?
C12 N1 C8 C7 -15.4(4) . . . . ?
C12 N1 C8 C9 166.8(3) . . . . ?
C12 C13 C14 Cs1 -70.9(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C18 C19 106.8(3) . . . . ?
C12 C13 C18 C20 -128.7(3) . . . . ?
C12 C17 C21 C22 103.4(3) . . . . ?
C12 C17 C21 C23 -133.7(3) . . . . ?
C13 C12 C17 Cs1 63.4(2) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
C13 C12 C17 C21 -179.5(3) . . . . ?
C13 C14 C15 Cs1 -77.9(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C13 C18 C19 -73.1(3) . . . . ?
C14 C13 C18 C20 51.3(4) . . . . ?
C14 C15 C16 Cs1 -75.5(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 Cs1 -69.9(3) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C15 C16 C17 C21 179.0(3) . . . . ?
C16 C17 C21 C22 -75.1(4) . . . . ?
C16 C17 C21 C23 47.8(4) . . . . ?
C17 C12 C13 Cs1 -63.8(2) . . . . ?
C17 C12 C13 C14 0.3(4) . . . . ?
C17 C12 C13 C18 -179.7(3) . . . . ?
C18 C13 C14 Cs1 109.1(2) . . . . ?
C18 C13 C14 C15 -179.0(3) . . . . ?
C24 N2 C10 C9 -173.6(2) . . . . ?
C24 N2 C10 C11 7.9(4) . . . . ?
C24 C25 C26 Cs2 73.8(2) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C30 C31 124.8(3) . . . . ?
C24 C25 C30 C32 -111.2(3) . . . . ?
C24 C29 C33 C34 -101.5(4) . . . . ?
C24 C29 C33 C35 135.2(3) . . . . ?
C25 C24 C29 Cs2 -62.4(2) . . . . ?
C25 C24 C29 C28 1.4(4) . . . . ?
C25 C24 C29 C33 179.4(2) . . . . ?
C25 C26 C27 Cs2 79.1(2) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 C25 C30 C31 -53.4(4) . . . . ?
C26 C25 C30 C32 70.7(3) . . . . ?
C26 C27 C28 Cs2 74.5(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 Cs2 67.8(3) . . . . ?
C27 C28 C29 C24 -0.8(4) . . . . ?
C27 C28 C29 C33 -178.8(3) . . . . ?
C28 C29 C33 C34 76.5(4) . . . . ?
C28 C29 C33 C35 -46.8(4) . . . . ?
C29 C24 C25 Cs2 64.9(2) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C29 C24 C25 C30 -178.8(2) . . . . ?
C30 C25 C26 Cs2 -108.0(2) . . . . ?
C30 C25 C26 C27 177.5(3) . . . . ?
C36 C37 C38 C39 -178.8(3) . . . . ?
C37 N3 C41 Cs2 176.41(19) . . . . ?
C37 N3 C41 C42 -94.8(3) . . . . ?
C37 N3 C41 C46 83.6(3) . . . . ?
C37 C38 C39 N4 -6.2(5) . . . . ?
C37 C38 C39 C40 175.5(4) . . . . ?
C39 N4 C53 Cs1 -171.84(18) . . . . ?
C39 N4 C53 C54 -86.5(3) . . . . ?
C39 N4 C53 C58 92.2(3) . . . . ?
C41 N3 C37 C36 16.3(4) . . . . ?
C41 N3 C37 C38 -166.8(3) . . . . ?
C41 C42 C43 Cs2 74.2(3) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C41 C42 C47 C48 -104.5(3) . . . . ?
C41 C42 C47 C49 130.7(3) . . . . ?
C41 C46 C50 C51 134.7(3) . . . . ?
C41 C46 C50 C52 -101.1(3) . . . . ?
C42 C41 C46 Cs2 -61.8(2) . . . . ?
C42 C41 C46 C45 3.3(4) . . . . ?
C42 C41 C46 C50 -177.5(3) . . . . ?
C42 C43 C44 Cs2 77.8(3) . . . . ?
C42 C43 C44 C45 1.8(5) . . . . ?
C43 C42 C47 C48 75.0(4) . . . . ?
C43 C42 C47 C49 -49.7(4) . . . . ?
C43 C44 C45 Cs2 73.6(3) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C44 C45 C46 Cs2 68.9(3) . . . . ?
C44 C45 C46 C41 -1.2(5) . . . . ?
C44 C45 C46 C50 179.6(3) . . . . ?
C45 C46 C50 C51 -46.1(4) . . . . ?
C45 C46 C50 C52 78.1(4) . . . . ?
C46 C41 C42 Cs2 63.7(2) . . . . ?
C46 C41 C42 C43 -3.0(4) . . . . ?
C46 C41 C42 C47 176.6(3) . . . . ?
C47 C42 C43 Cs2 -105.4(3) . . . . ?
C47 C42 C43 C44 -179.2(3) . . . . ?
C53 N4 C39 C38 171.7(3) . . . . ?
C53 N4 C39 C40 -10.1(4) . . . . ?
C53 C54 C55 Cs1 76.0(2) . . . . ?
C53 C54 C55 C56 1.8(4) . . . . ?
C53 C54 C59 C60 -135.6(3) . . . . ?
C53 C54 C59 C61 100.7(4) . . . . ?
C53 C58 C62 C63 118.7(16) . . . . ?
C53 C58 C62 C64 -118.4(12) . . . . ?
C53 C58 C62A C63A 99.5(19) . . . . ?
C53 C58 C62A C64A -134.5(16) . . . . ?
C54 C53 C58 Cs1 -61.1(2) . . . . ?
C54 C53 C58 C57 0.7(4) . . . . ?
C54 C53 C58 C62 171.9(9) . . . . ?
C54 C53 C58 C62A -171.6(12) . . . . ?
C54 C55 C56 Cs1 78.6(3) . . . . ?
C54 C55 C56 C57 -0.6(5) . . . . ?
C55 C54 C59 C60 45.9(4) . . . . ?
C55 C54 C59 C61 -77.8(5) . . . . ?
C55 C56 C57 Cs1 75.0(3) . . . . ?
C55 C56 C57 C58 -0.6(5) . . . . ?
C56 C57 C58 Cs1 67.0(3) . . . . ?
C56 C57 C58 C53 0.5(4) . . . . ?
C56 C57 C58 C62 -170.2(10) . . . . ?
C56 C57 C58 C62A 173.4(11) . . . . ?
C57 C58 C62 C63 -70.4(16) . . . . ?
C57 C58 C62 C64 52.5(13) . . . . ?
C57 C58 C62A C63A -73(2) . . . . ?
C57 C58 C62A C64A 53.0(12) . . . . ?
C58 C53 C54 Cs1 65.0(2) . . . . ?
C58 C53 C54 C55 -1.8(4) . . . . ?
C58 C53 C54 C59 179.7(3) . . . . ?
C59 C54 C55 Cs1 -105.5(3) . . . . ?
C59 C54 C55 C56 -179.7(3) . . . . ?
C65 O1 C68 C67 -10.5(6) . . . . ?
C65 C66 C67 C68 25.2(7) . . . . ?
C66 C67 C68 O1 -9.9(7) . . . . ?
C68 O1 C65 C66 26.9(6) . . . . ?
C77 O4 C80 C79 -25.7(6) . . . . ?
C77 C78 C79 C80 -24.5(7) . . . . ?
C78 C79 C80 O4 31.0(7) . . . . ?
C80 O4 C77 C78 9.3(6) . . . . ?
C69 O2 C72 C71 18.8(17) . . . . ?
C69 C70 C71 C72 24(2) . . . . ?
C70 C71 C72 O2 -25.1(16) . . . . ?
C72 O2 C69 C70 -3(2) . . . . ?
C73 O3 C76 C75 -40.4(10) . . . . ?
C73 C74 C75 C76 -21.9(10) . . . . ?
C74 C75 C76 O3 38.0(7) . . . . ?
C76 O3 C73 C74 26.8(13) . . . . ?
C69A O2 C72A C71A 12(2) . . . . ?
C69A C70A C71A C72A -39(2) . . . . ?
C70A C71A C72A O2 18(2) . . . . ?
C72A O2 C69A C70A -41(3) . . . . ?
C73A O3 C76A C75A 34(3) . . . . ?
C73A C74A C75A C76A 32(3) . . . . ?
C74A C75A C76A O3 -40(2) . . . . ?
C76A O3 C73A C74A -15(5) . . . . ?
O5 C81 C82 C83 -5(2) . . . . ?
C81 O5 C84 C83 -3.9(17) . . . . ?
C81 C82 C83 C84 3.0(19) . . . . ?
C82 C83 C84 O5 0.5(17) . . . . ?
C84 O5 C81 C82 6(2) . . . . ?
O6 C85 C86 C87 -3.2(13) . . . . ?
C85 O6 C88 C87 -25.7(11) . . . . ?
C85 C86 C87 C88 -12.3(13) . . . . ?
C86 C87 C88 O6 23.1(11) . . . . ?
C88 O6 C85 C86 18.5(13) . . . . ?
O5A C81A C82A C83A 10(3) . . . . ?
C81A O5A C84A C83A -11(3) . . . . ?
C81A C82A C83A C84A -17(3) . . . . ?
C82A C83A C84A O5A 17(3) . . . . ?
C84A O5A C81A C82A 1(3) . . . . ?
O6A C85A C86A C87A -27(4) . . . . ?
C85A O6A C88A C87A 21(5) . . . . ?
C85A C86A C87A C88A 40(4) . . . . ?
C86A C87A C88A O6A -37(4) . . . . ?
C88A O6A C85A C86A 5(5) . . . . ?

_olex2_date_sample_data_collection 2021-01-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.897
