# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_I1
_database_code_depnum_ccdc_archive 'CCDC 1836206'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   23.374(3)
_cell_length_b                   14.3114(9)
_cell_length_c                   26.926(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.947(17)
_cell_angle_gamma                90
_cell_volume                     7558.6(20)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c '
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C116 Al4 K4 N16 O10 
# Dc =      0.90 Fooo =   2032.00 Mu =      1.88 M =   2041.70
# Found Formula = C132 H214 Al2 K2 N4 O14 
# Dc =      0.97 FOOO =   2420.00 Mu =      1.25 M =   2213.33

_chemical_formula_sum            'C66 H107 Al K N2 O7'
_chemical_formula_moiety         'C66 H107 Al K N2 O7'
_chemical_compound_source        ?
_chemical_formula_weight         1106.62


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    12311
_cell_measurement_theta_min      4.1470
_cell_measurement_theta_max      28.5890

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.113
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_max          0.395

_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    0.125

_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.883
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            67904
_reflns_number_total             18429
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 18429 
# Number of reflections with Friedels Law is 4127 
# Theoretical number of reflections is about 10680 


_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         29.651
_diffrn_measured_fraction_theta_max 0.920

_diffrn_reflns_theta_full        25.204
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_reflns_limit_h_min              -32
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              -35
_reflns_limit_l_max              37

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      0.54

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         18394
_refine_ls_number_restraints     2
_refine_ls_number_parameters     694
_oxford_refine_ls_R_factor_ref   0.0684
_refine_ls_wR_factor_ref         0.1091
_refine_ls_goodness_of_fit_ref   0.9407
_refine_ls_shift/su_max          0.0094724
_refine_ls_shift/su_mean         0.0006565


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18394
_refine_ls_R_factor_all          0.0684
_refine_ls_wR_factor_all         0.1091

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15284
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_gt          0.0896

_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_abs_structure_details 'Flack (1983), 14302 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 667. 0.102E+04 503. 129. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
K1 K 0.60145(4) 0.49255(5) 0.43570(4) 0.0418 1.0000 Uani . . . . . .
Al2 Al 0.93882(4) 0.51271(5) 0.55170(4) 0.0222 1.0000 Uani . . . . . .
O3 O 1.00475(8) 0.58708(12) 0.60348(8) 0.0255 1.0000 Uani . . . . . .
C4 C 1.05546(12) 0.64767(17) 0.63473(11) 0.0257 1.0000 Uani . . . . . .
C5 C 1.04532(13) 0.74511(17) 0.62437(11) 0.0275 1.0000 Uani . . . . . .
C6 C 0.97512(14) 0.78739(18) 0.57773(12) 0.0332 1.0000 Uani . . . . . .
C7 C 0.95280(15) 0.75608(19) 0.51487(12) 0.0352 1.0000 Uani . . . . . .
H71 H 0.9087 0.7821 0.4848 0.0524 1.0000 Uiso R . . . . .
H73 H 0.9857 0.7760 0.5063 0.0533 1.0000 Uiso R . . . . .
H72 H 0.9505 0.6891 0.5122 0.0530 1.0000 Uiso R . . . . .
C8 C 0.92199(14) 0.76139(19) 0.59227(13) 0.0350 1.0000 Uani . . . . . .
H81 H 0.8796 0.7888 0.5640 0.0516 1.0000 Uiso R . . . . .
H83 H 0.9381 0.7862 0.6317 0.0511 1.0000 Uiso R . . . . .
H82 H 0.9158 0.6933 0.5911 0.0516 1.0000 Uiso R . . . . .
C9 C 0.97622(17) 0.89562(19) 0.57677(14) 0.0451 1.0000 Uani . . . . . .
H91 H 0.9296 0.9184 0.5492 0.0670 1.0000 Uiso R . . . . .
H93 H 0.9924 0.9197 0.6166 0.0679 1.0000 Uiso R . . . . .
H92 H 1.0052 0.9172 0.5633 0.0676 1.0000 Uiso R . . . . .
C10 C 1.10037(14) 0.80541(19) 0.65700(12) 0.0322 1.0000 Uani . . . . . .
C11 C 1.16501(14) 0.7758(2) 0.70098(12) 0.0345 1.0000 Uani . . . . . .
C12 C 1.17421(13) 0.6809(2) 0.71211(12) 0.0315 1.0000 Uani . . . . . .
C13 C 1.12213(12) 0.61516(18) 0.68093(11) 0.0272 1.0000 Uani . . . . . .
C14 C 1.13915(13) 0.5109(2) 0.69642(12) 0.0326 1.0000 Uani . . . . . .
C15 C 1.09327(14) 0.4665(2) 0.71438(13) 0.0370 1.0000 Uani . . . . . .
H153 H 1.1068 0.4010 0.7258 0.0542 1.0000 Uiso R . . . . .
H151 H 1.0981 0.5001 0.7480 0.0547 1.0000 Uiso R . . . . .
H152 H 1.0464 0.4709 0.6815 0.0547 1.0000 Uiso R . . . . .
C16 C 1.13269(14) 0.4591(2) 0.64359(13) 0.0376 1.0000 Uani . . . . . .
H161 H 1.1447 0.3934 0.6530 0.0568 1.0000 Uiso R . . . . .
H162 H 1.1637 0.4869 0.6348 0.0562 1.0000 Uiso R . . . . .
H163 H 1.0857 0.4620 0.6085 0.0561 1.0000 Uiso R . . . . .
C17 C 1.21332(14) 0.4960(2) 0.74911(14) 0.0483 1.0000 Uani . . . . . .
H172 H 1.2207 0.4293 0.7557 0.0721 1.0000 Uiso R . . . . .
H171 H 1.2454 0.5210 0.7393 0.0714 1.0000 Uiso R . . . . .
H173 H 1.2189 0.5266 0.7840 0.0718 1.0000 Uiso R . . . . .
H121 H 1.2173 0.6599 0.7432 0.0379 1.0000 Uiso R . . . . .
C18 C 1.22309(16) 0.8440(2) 0.73438(15) 0.0483 1.0000 Uani . . . . . .
H181 H 1.2618 0.8182 0.7711 0.0723 1.0000 Uiso R . . . . .
H183 H 1.2072 0.9004 0.7422 0.0729 1.0000 Uiso R . . . . .
H182 H 1.2423 0.8622 0.7109 0.0725 1.0000 Uiso R . . . . .
O19 O 0.92357(9) 0.43623(12) 0.59500(8) 0.0264 1.0000 Uani . . . . . .
C20 C 0.90812(12) 0.37903(17) 0.62489(11) 0.0244 1.0000 Uani . . . . . .
C21 C 0.88562(12) 0.41377(18) 0.66134(11) 0.0281 1.0000 Uani . . . . . .
C22 C 0.87693(13) 0.51816(18) 0.66857(12) 0.0305 1.0000 Uani . . . . . .
C23 C 0.94466(14) 0.5706(2) 0.69562(12) 0.0358 1.0000 Uani . . . . . .
H232 H 0.9376 0.6347 0.7010 0.0538 1.0000 Uiso R . . . . .
H231 H 0.9775 0.5428 0.7331 0.0535 1.0000 Uiso R . . . . .
H233 H 0.9617 0.5675 0.6696 0.0531 1.0000 Uiso R . . . . .
C24 C 0.85211(16) 0.5366(2) 0.71034(13) 0.0393 1.0000 Uani . . . . . .
H243 H 0.8068 0.5087 0.6954 0.0589 1.0000 Uiso R . . . . .
H242 H 0.8855 0.5121 0.7502 0.0582 1.0000 Uiso R . . . . .
H241 H 0.8468 0.6031 0.7136 0.0585 1.0000 Uiso R . . . . .
C25 C 0.82296(13) 0.5605(2) 0.60821(12) 0.0336 1.0000 Uani . . . . . .
H253 H 0.8165 0.6268 0.6127 0.0500 1.0000 Uiso R . . . . .
H252 H 0.7800 0.5285 0.5920 0.0501 1.0000 Uiso R . . . . .
H251 H 0.8381 0.5537 0.5801 0.0496 1.0000 Uiso R . . . . .
C26 C 0.86944(13) 0.34995(19) 0.69119(12) 0.0323 1.0000 Uani . . . . . .
C27 C 0.87462(15) 0.2531(2) 0.68757(13) 0.0376 1.0000 Uani . . . . . .
C28 C 0.89713(14) 0.2217(2) 0.65285(13) 0.0351 1.0000 Uani . . . . . .
C29 C 0.91372(13) 0.27955(18) 0.62136(11) 0.0287 1.0000 Uani . . . . . .
C30 C 0.93655(14) 0.23599(18) 0.58263(13) 0.0328 1.0000 Uani . . . . . .
C31 C 0.94057(19) 0.1290(2) 0.58660(16) 0.0459 1.0000 Uani . . . . . .
H312 H 0.9603 0.1060 0.5652 0.0691 1.0000 Uiso R . . . . .
H313 H 0.9698 0.1097 0.6279 0.0681 1.0000 Uiso R . . . . .
H311 H 0.8947 0.1038 0.5685 0.0684 1.0000 Uiso R . . . . .
C32 C 0.88475(15) 0.25983(19) 0.51713(12) 0.0344 1.0000 Uani . . . . . .
H322 H 0.9020 0.2396 0.4937 0.0521 1.0000 Uiso R . . . . .
H323 H 0.8430 0.2287 0.5033 0.0521 1.0000 Uiso R . . . . .
H321 H 0.8765 0.3266 0.5121 0.0509 1.0000 Uiso R . . . . .
C33 C 1.00935(14) 0.2689(2) 0.60394(14) 0.0383 1.0000 Uani . . . . . .
H331 H 1.0236 0.2399 0.5787 0.0573 1.0000 Uiso R . . . . .
H333 H 1.0418 0.2494 0.6455 0.0570 1.0000 Uiso R . . . . .
H332 H 1.0105 0.3372 0.6002 0.0567 1.0000 Uiso R . . . . .
H281 H 0.9003 0.1561 0.6500 0.0424 1.0000 Uiso R . . . . .
C34 C 0.8563(2) 0.1871(2) 0.72078(17) 0.0557 1.0000 Uani . . . . . .
H342 H 0.8436 0.2122 0.7450 0.0686 1.0000 Uiso R . . . . .
H341 H 0.8596 0.1232 0.7189 0.0684 1.0000 Uiso R . . . . .
H261 H 0.8549 0.3728 0.7162 0.0386 1.0000 Uiso R . . . . .
O35 O 0.86435(8) 0.57700(13) 0.50718(8) 0.0276 1.0000 Uani . . . . . .
C36 C 0.80025(12) 0.57267(18) 0.45341(11) 0.0281 1.0000 Uani . . . . . .
C37 C 0.76289(13) 0.48307(19) 0.44941(12) 0.0355 1.0000 Uani . . . . . .
H373 H 0.7185 0.4828 0.4146 0.0522 1.0000 Uiso R . . . . .
H372 H 0.7596 0.4742 0.4834 0.0535 1.0000 Uiso R . . . . .
H371 H 0.7880 0.4303 0.4482 0.0529 1.0000 Uiso R . . . . .
C38 C 0.80680(14) 0.5785(2) 0.40017(12) 0.0387 1.0000 Uani . . . . . .
H383 H 0.7616 0.5763 0.3635 0.0570 1.0000 Uiso R . . . . .
H382 H 0.8291 0.6359 0.4022 0.0579 1.0000 Uiso R . . . . .
H381 H 0.8340 0.5262 0.4018 0.0574 1.0000 Uiso R . . . . .
C39 C 0.76153(12) 0.65923(19) 0.45520(11) 0.0308 1.0000 Uani . . . . . .
N40 N 0.69724(11) 0.68101(15) 0.39911(10) 0.0297 1.0000 Uani . . . . . .
C41 C 0.63628(12) 0.64012(18) 0.38160(11) 0.0287 1.0000 Uani . . . . . .
N42 N 0.59374(10) 0.67907(15) 0.32637(9) 0.0277 1.0000 Uani . . . . . .
C43 C 0.52359(13) 0.65139(18) 0.28627(11) 0.0280 1.0000 Uani . . . . . .
C44 C 0.51021(14) 0.57871(18) 0.24696(12) 0.0301 1.0000 Uani . . . . . .
C45 C 0.44220(14) 0.5548(2) 0.20641(12) 0.0351 1.0000 Uani . . . . . .
C46 C 0.38942(14) 0.6010(2) 0.20483(13) 0.0368 1.0000 Uani . . . . . .
C47 C 0.40509(14) 0.6723(2) 0.24558(13) 0.0359 1.0000 Uani . . . . . .
C48 C 0.47191(13) 0.69909(19) 0.28642(11) 0.0323 1.0000 Uani . . . . . .
C49 C 0.48771(16) 0.7761(2) 0.33063(14) 0.0464 1.0000 Uani . . . . . .
H491 H 0.4478 0.8113 0.3205 0.0695 1.0000 Uiso R . . . . .
H493 H 0.5064 0.7497 0.3687 0.0704 1.0000 Uiso R . . . . .
H492 H 0.5220 0.8179 0.3343 0.0701 1.0000 Uiso R . . . . .
H471 H 0.3705 0.7029 0.2458 0.0436 1.0000 Uiso R . . . . .
C50 C 0.31550(16) 0.5760(3) 0.15876(16) 0.0568 1.0000 Uani . . . . . .
H503 H 0.3100 0.5125 0.1462 0.0848 1.0000 Uiso R . . . . .
H502 H 0.2987 0.6167 0.1261 0.0858 1.0000 Uiso R . . . . .
H501 H 0.2887 0.5852 0.1751 0.0852 1.0000 Uiso R . . . . .
H451 H 0.4320 0.5068 0.1795 0.0421 1.0000 Uiso R . . . . .
C51 C 0.56761(15) 0.5296(2) 0.24757(13) 0.0395 1.0000 Uani . . . . . .
H512 H 0.5500 0.4747 0.2229 0.0591 1.0000 Uiso R . . . . .
H511 H 0.6016 0.5105 0.2879 0.0589 1.0000 Uiso R . . . . .
H513 H 0.5871 0.5720 0.2325 0.0585 1.0000 Uiso R . . . . .
C52 C 0.62709(14) 0.7403(2) 0.31064(13) 0.0358 1.0000 Uani . . . . . .
C53 C 0.69315(14) 0.7417(2) 0.35716(13) 0.0373 1.0000 Uani . . . . . .
H531 H 0.7310 0.7758 0.3615 0.0439 1.0000 Uiso R . . . . .
H521 H 0.6075 0.7727 0.2749 0.0436 1.0000 Uiso R . . . . .
H392 H 0.7525 0.6509 0.4870 0.0367 1.0000 Uiso R . . . . .
H391 H 0.7916 0.7140 0.4650 0.0369 1.0000 Uiso R . . . . .
C54 C 0.96288(13) 0.45161(18) 0.49846(11) 0.0288 1.0000 Uani . . . . . .
C55 C 0.98021(14) 0.51386(19) 0.46195(12) 0.0318 1.0000 Uani . . . . . .
C56 C 1.05191(15) 0.5537(2) 0.49904(14) 0.0414 1.0000 Uani . . . . . .
H563 H 1.0612 0.5915 0.4745 0.0619 1.0000 Uiso R . . . . .
H562 H 1.0837 0.5025 0.5149 0.0619 1.0000 Uiso R . . . . .
H561 H 1.0560 0.5910 0.5312 0.0614 1.0000 Uiso R . . . . .
C57 C 0.97158(19) 0.4606(3) 0.40879(14) 0.0500 1.0000 Uani . . . . . .
H573 H 0.9799 0.5020 0.3852 0.0750 1.0000 Uiso R . . . . .
H572 H 1.0045 0.4089 0.4224 0.0751 1.0000 Uiso R . . . . .
H571 H 0.9265 0.4370 0.3858 0.0755 1.0000 Uiso R . . . . .
H551 H 0.9486 0.5665 0.4468 0.0370 1.0000 Uiso R . . . . .
O58 O 0.67157(12) 0.36121(19) 0.51732(11) 0.0534 1.0000 Uani . . . . . .
C59 C 0.72058(17) 0.2970(3) 0.52112(16) 0.0493 1.0000 Uani . . . . . .
C60 C 0.71106(19) 0.2071(2) 0.54530(16) 0.0509 1.0000 Uani . . . . . .
C61 C 0.6833(3) 0.2420(3) 0.5818(2) 0.0678 1.0000 Uani . . . . . .
C62 C 0.6564(4) 0.3327(4) 0.5595(3) 0.1071 1.0000 Uani . . . . . .
H621 H 0.6738 0.3774 0.5903 0.1286 1.0000 Uiso R . . . . .
H622 H 0.6069 0.3306 0.5405 0.1287 1.0000 Uiso R . . . . .
H612 H 0.7218 0.2487 0.6244 0.0817 1.0000 Uiso R . . . . .
H611 H 0.6476 0.2037 0.5780 0.0820 1.0000 Uiso R . . . . .
H601 H 0.7561 0.1747 0.5712 0.0603 1.0000 Uiso R . . . . .
H602 H 0.6776 0.1667 0.5132 0.0608 1.0000 Uiso R . . . . .
H591 H 0.7673 0.3207 0.5479 0.0589 1.0000 Uiso R . . . . .
H592 H 0.7120 0.2885 0.4818 0.0590 1.0000 Uiso R . . . . .
O63 O 0.55773(18) 0.3348(2) 0.36592(13) 0.0764 1.0000 Uani . . . . . .
C64 C 0.5577(2) 0.3155(3) 0.3144(2) 0.0675 1.0000 Uani . . . . . .
C65 C 0.5534(3) 0.2113(3) 0.3060(2) 0.0744 1.0000 Uani . . . . . .
C66 C 0.5235(3) 0.1801(3) 0.3402(2) 0.0863 1.0000 Uani . . . . . .
C67 C 0.5430(3) 0.2508(3) 0.3849(2) 0.0843 1.0000 Uani . . . . . .
H671 H 0.5850 0.2304 0.4230 0.1017 1.0000 Uiso R . . . . .
H672 H 0.5062 0.2628 0.3906 0.1018 1.0000 Uiso R . . . . .
H662 H 0.5413 0.1196 0.3584 0.1043 1.0000 Uiso R . . . . .
H661 H 0.4731 0.1763 0.3155 0.1051 1.0000 Uiso R . . . . .
H652 H 0.5992 0.1857 0.3236 0.0885 1.0000 Uiso R . . . . .
H651 H 0.5244 0.1936 0.2638 0.0895 1.0000 Uiso R . . . . .
H641 H 0.6000 0.3421 0.3187 0.0815 1.0000 Uiso R . . . . .
H642 H 0.5168 0.3451 0.2808 0.0813 1.0000 Uiso R . . . . .
O68 O 0.61943(15) 0.60741(19) 0.52386(12) 0.0639 1.0000 Uani . . . . . .
C69 C 0.64275(19) 0.6062(3) 0.58496(16) 0.0557 1.0000 Uani . . . . . .
C70 C 0.67673(19) 0.6982(3) 0.61051(16) 0.0591 1.0000 Uani . . . . . .
C71 C 0.6616(3) 0.7549(3) 0.5568(2) 0.0783 1.0000 Uani . . . . . .
C72 C 0.6069(2) 0.7030(3) 0.50582(18) 0.0729 1.0000 Uani . . . . . .
H721 H 0.5616 0.7207 0.4968 0.0872 1.0000 Uiso R . . . . .
H722 H 0.6093 0.7111 0.4709 0.0867 1.0000 Uiso R . . . . .
H711 H 0.6460 0.8163 0.5575 0.0943 1.0000 Uiso R . . . . .
H712 H 0.7021 0.7579 0.5537 0.0947 1.0000 Uiso R . . . . .
H702 H 0.6571 0.7279 0.6313 0.0704 1.0000 Uiso R . . . . .
H701 H 0.7261 0.6903 0.6391 0.0712 1.0000 Uiso R . . . . .
H691 H 0.6034 0.5994 0.5892 0.0670 1.0000 Uiso R . . . . .
H692 H 0.6751 0.5551 0.6055 0.0675 1.0000 Uiso R . . . . .
O73 O 0.47165(14) 0.5341(3) 0.39798(12) 0.0839 1.0000 Uani . . . . . .
C74 C 0.4453(2) 0.5520(5) 0.4340(2) 0.0991 1.0000 Uani . . . . . .
C75 C 0.3816(2) 0.4948(5) 0.4095(2) 0.1018 1.0000 Uani . . . . . .
C76 C 0.3872(2) 0.4241(4) 0.3705(2) 0.0824 1.0000 Uani . . . . . .
C77 C 0.4226(2) 0.4804(4) 0.34846(19) 0.0770 1.0000 Uani . . . . . .
H772 H 0.3881 0.5227 0.3146 0.0920 1.0000 Uiso R . . . . .
H771 H 0.4468 0.4372 0.3365 0.0925 1.0000 Uiso R . . . . .
H762 H 0.4173 0.3711 0.3953 0.0989 1.0000 Uiso R . . . . .
H761 H 0.3413 0.3995 0.3373 0.0993 1.0000 Uiso R . . . . .
H752 H 0.3802 0.4650 0.4420 0.1211 1.0000 Uiso R . . . . .
H751 H 0.3415 0.5360 0.3858 0.1208 1.0000 Uiso R . . . . .
H741 H 0.4792 0.5336 0.4758 0.1202 1.0000 Uiso R . . . . .
H742 H 0.4344 0.6181 0.4327 0.1203 1.0000 Uiso R . . . . .
H541 H 1.0007 0.4081 0.5223 0.0357 1.0000 Uiso R . . . . .
H542 H 0.9214 0.4179 0.4701 0.0353 1.0000 Uiso R . . . . .
H101 H 1.0934 0.8693 0.6486 0.0409 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.562(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al2 . O3 . 1.7647(18) yes
Al2 . O19 . 1.7711(18) yes
Al2 . O35 . 1.7447(18) yes
Al2 . C54 . 2.003(2) yes
O3 . C4 . 1.334(3) yes
C4 . C5 . 1.416(3) yes
C4 . C13 . 1.444(3) yes
C5 . C6 . 1.547(4) yes
C5 . C10 . 1.394(3) yes
C6 . C7 . 1.542(4) yes
C6 . C8 . 1.537(4) yes
C6 . C9 . 1.550(4) yes
C7 . H71 . 0.974 no
C7 . H73 . 0.959 no
C7 . H72 . 0.961 no
C8 . H81 . 0.946 no
C8 . H83 . 0.979 no
C8 . H82 . 0.983 no
C9 . H91 . 0.983 no
C9 . H93 . 0.985 no
C9 . H92 . 0.977 no
C10 . C11 . 1.385(4) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.382(4) yes
C11 . C18 . 1.509(4) yes
C12 . C13 . 1.400(3) yes
C12 . H121 . 0.942 no
C13 . C14 . 1.542(4) yes
C14 . C15 . 1.534(4) yes
C14 . C16 . 1.537(4) yes
C14 . C17 . 1.545(4) yes
C15 . H153 . 0.983 no
C15 . H151 . 0.976 no
C15 . H152 . 0.965 no
C16 . H161 . 0.975 no
C16 . H162 . 0.962 no
C16 . H163 . 0.987 no
C17 . H172 . 0.969 no
C17 . H171 . 0.987 no
C17 . H173 . 0.980 no
C18 . H181 . 0.979 no
C18 . H183 . 0.958 no
C18 . H182 . 0.990 no
O19 . C20 . 1.328(3) yes
C20 . C21 . 1.431(3) yes
C20 . C29 . 1.438(3) yes
C21 . C22 . 1.534(4) yes
C21 . C26 . 1.398(3) yes
C22 . C23 . 1.532(4) yes
C22 . C24 . 1.543(4) yes
C22 . C25 . 1.540(4) yes
C23 . H232 . 0.956 no
C23 . H231 . 0.962 no
C23 . H233 . 0.977 no
C24 . H243 . 0.990 no
C24 . H242 . 0.987 no
C24 . H241 . 0.969 no
C25 . H253 . 0.978 no
C25 . H252 . 0.965 no
C25 . H251 . 1.000 no
C26 . C27 . 1.399(4) yes
C26 . H261 . 0.962 no
C27 . C28 . 1.374(4) yes
C27 . C34 . 1.513(4) yes
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.948 no
C29 . C30 . 1.538(4) yes
C30 . C31 . 1.534(4) yes
C30 . C32 . 1.539(4) yes
C30 . C33 . 1.544(4) yes
C31 . H312 . 0.971 no
C31 . H313 . 0.976 no
C31 . H311 . 0.974 no
C32 . H322 . 0.958 no
C32 . H323 . 0.946 no
C32 . H321 . 0.969 no
C33 . H331 . 0.996 no
C33 . H333 . 0.990 no
C33 . H332 . 0.984 no
C34 . H342 . 0.923 no
C34 . H341 . 0.922 no
O35 . C36 . 1.409(3) yes
C36 . C37 . 1.522(4) yes
C36 . C38 . 1.524(4) yes
C36 . C39 . 1.550(3) yes
C37 . H373 . 0.948 no
C37 . H372 . 0.967 no
C37 . H371 . 0.968 no
C38 . H383 . 0.978 no
C38 . H382 . 0.960 no
C38 . H381 . 0.967 no
C39 . N40 . 1.472(3) yes
C39 . H392 . 0.994 no
C39 . H391 . 0.988 no
N40 . C41 . 1.365(3) yes
N40 . C53 . 1.387(3) yes
C41 . N42 . 1.379(3) yes
N42 . C43 . 1.444(3) yes
N42 . C52 . 1.384(3) yes
C43 . C44 . 1.393(4) yes
C43 . C48 . 1.389(3) yes
C44 . C45 . 1.396(4) yes
C44 . C51 . 1.507(4) yes
C45 . C46 . 1.380(4) yes
C45 . H451 . 0.931 no
C46 . C47 . 1.394(4) yes
C46 . C50 . 1.523(4) yes
C47 . C48 . 1.388(4) yes
C47 . H471 . 0.922 no
C48 . C49 . 1.513(4) yes
C49 . H491 . 0.959 no
C49 . H493 . 0.948 no
C49 . H492 . 0.961 no
C50 . H503 . 0.955 no
C50 . H502 . 0.943 no
C50 . H501 . 0.951 no
C51 . H512 . 0.965 no
C51 . H511 . 0.973 no
C51 . H513 . 0.970 no
C52 . C53 . 1.360(4) yes
C52 . H521 . 0.934 no
C53 . H531 . 0.961 no
C54 . C55 . 1.535(3) yes
C54 . H541 . 0.982 no
C54 . H542 . 0.975 no
C55 . C56 . 1.520(4) yes
C55 . C57 . 1.535(4) yes
C55 . H551 . 0.975 no
C56 . H563 . 0.966 no
C56 . H562 . 0.962 no
C56 . H561 . 0.977 no
C57 . H573 . 0.961 no
C57 . H572 . 0.983 no
C57 . H571 . 0.948 no
O58 . C59 . 1.428(4) yes
O58 . C62 . 1.421(4) yes
C59 . C60 . 1.511(5) yes
C59 . H591 . 0.986 no
C59 . H592 . 0.972 no
C60 . C61 . 1.526(5) yes
C60 . H601 . 1.005 no
C60 . H602 . 0.979 no
C61 . C62 . 1.425(6) yes
C61 . H612 . 1.006 no
C61 . H611 . 0.956 no
C62 . H621 . 0.946 no
C62 . H622 . 0.980 no
O63 . C64 . 1.414(5) yes
O63 . C67 . 1.421(5) yes
C64 . C65 . 1.504(6) yes
C64 . H641 . 1.006 no
C64 . H642 . 0.985 no
C65 . C66 . 1.495(6) yes
C65 . H652 . 0.977 no
C65 . H651 . 0.988 no
C66 . C67 . 1.443(6) yes
C66 . H662 . 0.970 no
C66 . H661 . 0.990 no
C67 . H671 . 1.002 no
C67 . H672 . 0.966 no
O68 . C69 . 1.424(4) yes
O68 . C72 . 1.428(5) yes
C69 . C70 . 1.498(5) yes
C69 . H691 . 0.992 no
C69 . H692 . 0.979 no
C70 . C71 . 1.521(6) yes
C70 . H702 . 0.992 no
C70 . H701 . 0.986 no
C71 . C72 . 1.470(6) yes
C71 . H711 . 0.955 no
C71 . H712 . 0.997 no
C72 . H721 . 0.982 no
C72 . H722 . 0.978 no
O73 . C74 . 1.427(5) yes
O73 . C77 . 1.422(5) yes
C74 . C75 . 1.502(7) yes
C74 . H741 . 0.995 no
C74 . H742 . 0.975 no
C75 . C76 . 1.514(8) yes
C75 . H752 . 0.992 no
C75 . H751 . 0.991 no
C76 . C77 . 1.491(6) yes
C76 . H762 . 1.002 no
C76 . H761 . 1.015 no
C77 . H772 . 1.024 no
C77 . H771 . 1.003 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 . Al2 . O19 . 104.75(9) yes
O3 . Al2 . O35 . 109.94(9) yes
O19 . Al2 . O35 . 107.18(9) yes
O3 . Al2 . C54 . 111.36(10) yes
O19 . Al2 . C54 . 115.89(10) yes
O35 . Al2 . C54 . 107.58(10) yes
Al2 . O3 . C4 . 170.00(17) yes
O3 . C4 . C5 . 121.3(2) yes
O3 . C4 . C13 . 120.4(2) yes
C5 . C4 . C13 . 118.3(2) yes
C4 . C5 . C6 . 122.3(2) yes
C4 . C5 . C10 . 119.2(2) yes
C6 . C5 . C10 . 118.5(2) yes
C5 . C6 . C7 . 110.7(2) yes
C5 . C6 . C8 . 110.2(2) yes
C7 . C6 . C8 . 111.8(2) yes
C5 . C6 . C9 . 112.6(2) yes
C7 . C6 . C9 . 105.7(2) yes
C8 . C6 . C9 . 105.6(2) yes
C6 . C7 . H71 . 112.0 no
C6 . C7 . H73 . 109.9 no
H71 . C7 . H73 . 108.2 no
C6 . C7 . H72 . 110.1 no
H71 . C7 . H72 . 109.2 no
H73 . C7 . H72 . 107.4 no
C6 . C8 . H81 . 109.3 no
C6 . C8 . H83 . 107.5 no
H81 . C8 . H83 . 109.8 no
C6 . C8 . H82 . 111.0 no
H81 . C8 . H82 . 108.3 no
H83 . C8 . H82 . 110.9 no
C6 . C9 . H91 . 108.9 no
C6 . C9 . H93 . 109.3 no
H91 . C9 . H93 . 108.6 no
C6 . C9 . H92 . 110.0 no
H91 . C9 . H92 . 108.9 no
H93 . C9 . H92 . 111.1 no
C5 . C10 . C11 . 123.6(3) yes
C5 . C10 . H101 . 118.3 no
C11 . C10 . H101 . 118.1 no
C10 . C11 . C12 . 117.1(2) yes
C10 . C11 . C18 . 121.4(3) yes
C12 . C11 . C18 . 121.5(3) yes
C11 . C12 . C13 . 123.2(2) yes
C11 . C12 . H121 . 118.1 no
C13 . C12 . H121 . 118.7 no
C4 . C13 . C12 . 118.7(2) yes
C4 . C13 . C14 . 122.9(2) yes
C12 . C13 . C14 . 118.4(2) yes
C13 . C14 . C15 . 111.4(2) yes
C13 . C14 . C16 . 109.6(2) yes
C15 . C14 . C16 . 111.0(2) yes
C13 . C14 . C17 . 112.2(2) yes
C15 . C14 . C17 . 106.3(2) yes
C16 . C14 . C17 . 106.2(2) yes
C14 . C15 . H153 . 109.5 no
C14 . C15 . H151 . 109.8 no
H153 . C15 . H151 . 109.0 no
C14 . C15 . H152 . 108.8 no
H153 . C15 . H152 . 111.1 no
H151 . C15 . H152 . 108.6 no
C14 . C16 . H161 . 110.9 no
C14 . C16 . H162 . 108.6 no
H161 . C16 . H162 . 108.2 no
C14 . C16 . H163 . 111.4 no
H161 . C16 . H163 . 107.7 no
H162 . C16 . H163 . 110.0 no
C14 . C17 . H172 . 107.7 no
C14 . C17 . H171 . 109.9 no
H172 . C17 . H171 . 108.7 no
C14 . C17 . H173 . 108.5 no
H172 . C17 . H173 . 110.3 no
H171 . C17 . H173 . 111.8 no
C11 . C18 . H181 . 113.2 no
C11 . C18 . H183 . 110.2 no
H181 . C18 . H183 . 110.6 no
C11 . C18 . H182 . 111.3 no
H181 . C18 . H182 . 104.6 no
H183 . C18 . H182 . 106.5 no
Al2 . O19 . C20 . 176.52(17) yes
O19 . C20 . C21 . 121.6(2) yes
O19 . C20 . C29 . 120.4(2) yes
C21 . C20 . C29 . 118.0(2) yes
C20 . C21 . C22 . 123.3(2) yes
C20 . C21 . C26 . 118.9(2) yes
C22 . C21 . C26 . 117.9(2) yes
C21 . C22 . C23 . 111.3(2) yes
C21 . C22 . C24 . 112.8(2) yes
C23 . C22 . C24 . 105.7(2) yes
C21 . C22 . C25 . 109.8(2) yes
C23 . C22 . C25 . 110.5(2) yes
C24 . C22 . C25 . 106.6(2) yes
C22 . C23 . H232 . 108.9 no
C22 . C23 . H231 . 109.0 no
H232 . C23 . H231 . 110.1 no
C22 . C23 . H233 . 110.8 no
H232 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.2 no
C22 . C24 . H243 . 112.3 no
C22 . C24 . H242 . 110.0 no
H243 . C24 . H242 . 109.7 no
C22 . C24 . H241 . 110.5 no
H243 . C24 . H241 . 105.7 no
H242 . C24 . H241 . 108.5 no
C22 . C25 . H253 . 110.2 no
C22 . C25 . H252 . 110.1 no
H253 . C25 . H252 . 108.9 no
C22 . C25 . H251 . 109.7 no
H253 . C25 . H251 . 109.2 no
H252 . C25 . H251 . 108.7 no
C21 . C26 . C27 . 123.1(3) yes
C21 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 117.5 no
C26 . C27 . C28 . 116.8(2) yes
C26 . C27 . C34 . 120.9(3) yes
C28 . C27 . C34 . 122.2(3) yes
C27 . C28 . C29 . 124.0(3) yes
C27 . C28 . H281 . 117.0 no
C29 . C28 . H281 . 118.9 no
C20 . C29 . C28 . 119.1(2) yes
C20 . C29 . C30 . 121.6(2) yes
C28 . C29 . C30 . 119.3(2) yes
C29 . C30 . C31 . 112.8(2) yes
C29 . C30 . C32 . 109.9(2) yes
C31 . C30 . C32 . 106.3(2) yes
C29 . C30 . C33 . 110.0(2) yes
C31 . C30 . C33 . 105.4(2) yes
C32 . C30 . C33 . 112.3(2) yes
C30 . C31 . H312 . 109.2 no
C30 . C31 . H313 . 109.8 no
H312 . C31 . H313 . 108.4 no
C30 . C31 . H311 . 109.0 no
H312 . C31 . H311 . 109.2 no
H313 . C31 . H311 . 111.3 no
C30 . C32 . H322 . 109.7 no
C30 . C32 . H323 . 110.3 no
H322 . C32 . H323 . 108.2 no
C30 . C32 . H321 . 110.6 no
H322 . C32 . H321 . 109.1 no
H323 . C32 . H321 . 109.0 no
C30 . C33 . H331 . 109.2 no
C30 . C33 . H333 . 110.3 no
H331 . C33 . H333 . 108.5 no
C30 . C33 . H332 . 110.6 no
H331 . C33 . H332 . 107.8 no
H333 . C33 . H332 . 110.3 no
C27 . C34 . H342 . 118.5 no
C27 . C34 . H341 . 122.0 no
H342 . C34 . H341 . 119.4 no
Al2 . O35 . C36 . 142.08(16) yes
O35 . C36 . C37 . 111.0(2) yes
O35 . C36 . C38 . 111.7(2) yes
C37 . C36 . C38 . 109.1(2) yes
O35 . C36 . C39 . 104.21(19) yes
C37 . C36 . C39 . 110.7(2) yes
C38 . C36 . C39 . 110.1(2) yes
C36 . C37 . H373 . 110.5 no
C36 . C37 . H372 . 112.4 no
H373 . C37 . H372 . 109.2 no
C36 . C37 . H371 . 109.0 no
H373 . C37 . H371 . 108.7 no
H372 . C37 . H371 . 106.9 no
C36 . C38 . H383 . 109.9 no
C36 . C38 . H382 . 108.9 no
H383 . C38 . H382 . 109.9 no
C36 . C38 . H381 . 108.4 no
H383 . C38 . H381 . 110.1 no
H382 . C38 . H381 . 109.6 no
C36 . C39 . N40 . 115.1(2) yes
C36 . C39 . H392 . 109.4 no
N40 . C39 . H392 . 109.4 no
C36 . C39 . H391 . 107.5 no
N40 . C39 . H391 . 106.7 no
H392 . C39 . H391 . 108.5 no
C39 . N40 . C41 . 123.7(2) yes
C39 . N40 . C53 . 123.2(2) yes
C41 . N40 . C53 . 113.0(2) yes
N40 . C41 . N42 . 101.8(2) yes
C41 . N42 . C43 . 123.7(2) yes
C41 . N42 . C52 . 113.0(2) yes
C43 . N42 . C52 . 123.0(2) yes
N42 . C43 . C44 . 117.9(2) yes
N42 . C43 . C48 . 119.9(2) yes
C44 . C43 . C48 . 122.2(2) yes
C43 . C44 . C45 . 117.8(2) yes
C43 . C44 . C51 . 120.6(2) yes
C45 . C44 . C51 . 121.5(3) yes
C44 . C45 . C46 . 121.7(3) yes
C44 . C45 . H451 . 119.4 no
C46 . C45 . H451 . 119.0 no
C45 . C46 . C47 . 118.6(2) yes
C45 . C46 . C50 . 120.8(3) yes
C47 . C46 . C50 . 120.6(3) yes
C46 . C47 . C48 . 121.8(3) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 118.4 no
C43 . C48 . C47 . 117.9(2) yes
C43 . C48 . C49 . 121.3(2) yes
C47 . C48 . C49 . 120.8(2) yes
C48 . C49 . H491 . 112.0 no
C48 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 108.8 no
C48 . C49 . H492 . 111.5 no
H491 . C49 . H492 . 109.2 no
H493 . C49 . H492 . 105.7 no
C46 . C50 . H503 . 112.8 no
C46 . C50 . H502 . 109.1 no
H503 . C50 . H502 . 110.5 no
C46 . C50 . H501 . 109.3 no
H503 . C50 . H501 . 107.6 no
H502 . C50 . H501 . 107.5 no
C44 . C51 . H512 . 109.1 no
C44 . C51 . H511 . 108.9 no
H512 . C51 . H511 . 109.0 no
C44 . C51 . H513 . 108.7 no
H512 . C51 . H513 . 110.1 no
H511 . C51 . H513 . 111.0 no
N42 . C52 . C53 . 105.9(2) yes
N42 . C52 . H521 . 126.0 no
C53 . C52 . H521 . 128.1 no
N40 . C53 . C52 . 106.3(2) yes
N40 . C53 . H531 . 124.7 no
C52 . C53 . H531 . 129.0 no
Al2 . C54 . C55 . 118.64(18) yes
Al2 . C54 . H541 . 108.2 no
C55 . C54 . H541 . 109.3 no
Al2 . C54 . H542 . 103.3 no
C55 . C54 . H542 . 106.4 no
H541 . C54 . H542 . 110.9 no
C54 . C55 . C56 . 112.2(2) yes
C54 . C55 . C57 . 111.3(2) yes
C56 . C55 . C57 . 109.7(2) yes
C54 . C55 . H551 . 108.2 no
C56 . C55 . H551 . 107.4 no
C57 . C55 . H551 . 108.0 no
C55 . C56 . H563 . 109.8 no
C55 . C56 . H562 . 108.3 no
H563 . C56 . H562 . 109.0 no
C55 . C56 . H561 . 109.2 no
H563 . C56 . H561 . 110.5 no
H562 . C56 . H561 . 110.1 no
C55 . C57 . H573 . 109.8 no
C55 . C57 . H572 . 110.3 no
H573 . C57 . H572 . 108.1 no
C55 . C57 . H571 . 108.7 no
H573 . C57 . H571 . 109.9 no
H572 . C57 . H571 . 110.0 no
C59 . O58 . C62 . 107.3(3) yes
O58 . C59 . C60 . 106.2(3) yes
O58 . C59 . H591 . 110.9 no
C60 . C59 . H591 . 110.0 no
O58 . C59 . H592 . 108.7 no
C60 . C59 . H592 . 111.8 no
H591 . C59 . H592 . 109.2 no
C59 . C60 . C61 . 102.3(3) yes
C59 . C60 . H601 . 110.4 no
C61 . C60 . H601 . 110.8 no
C59 . C60 . H602 . 110.9 no
C61 . C60 . H602 . 110.3 no
H601 . C60 . H602 . 111.8 no
C60 . C61 . C62 . 105.7(3) yes
C60 . C61 . H612 . 109.6 no
C62 . C61 . H612 . 108.1 no
C60 . C61 . H611 . 113.2 no
C62 . C61 . H611 . 108.6 no
H612 . C61 . H611 . 111.4 no
C61 . C62 . O58 . 110.7(4) yes
C61 . C62 . H621 . 111.4 no
O58 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 108.4 no
O58 . C62 . H622 . 109.2 no
H621 . C62 . H622 . 107.6 no
C64 . O63 . C67 . 108.5(3) yes
O63 . C64 . C65 . 107.7(3) yes
O63 . C64 . H641 . 109.7 no
C65 . C64 . H641 . 111.9 no
O63 . C64 . H642 . 107.6 no
C65 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 110.2 no
C64 . C65 . C66 . 102.6(4) yes
C64 . C65 . H652 . 109.5 no
C66 . C65 . H652 . 110.3 no
C64 . C65 . H651 . 112.0 no
C66 . C65 . H651 . 111.9 no
H652 . C65 . H651 . 110.3 no
C65 . C66 . C67 . 105.3(4) yes
C65 . C66 . H662 . 111.1 no
C67 . C66 . H662 . 110.5 no
C65 . C66 . H661 . 112.8 no
C67 . C66 . H661 . 108.6 no
H662 . C66 . H661 . 108.5 no
C66 . C67 . O63 . 108.7(4) yes
C66 . C67 . H671 . 109.8 no
O63 . C67 . H671 . 108.7 no
C66 . C67 . H672 . 110.7 no
O63 . C67 . H672 . 108.5 no
H671 . C67 . H672 . 110.5 no
C69 . O68 . C72 . 106.4(3) yes
O68 . C69 . C70 . 107.1(3) yes
O68 . C69 . H691 . 109.7 no
C70 . C69 . H691 . 109.1 no
O68 . C69 . H692 . 110.7 no
C70 . C69 . H692 . 110.1 no
H691 . C69 . H692 . 110.0 no
C69 . C70 . C71 . 104.0(3) yes
C69 . C70 . H702 . 110.1 no
C71 . C70 . H702 . 111.5 no
C69 . C70 . H701 . 111.1 no
C71 . C70 . H701 . 111.9 no
H702 . C70 . H701 . 108.3 no
C70 . C71 . C72 . 104.7(4) yes
C70 . C71 . H711 . 111.5 no
C72 . C71 . H711 . 109.6 no
C70 . C71 . H712 . 111.3 no
C72 . C71 . H712 . 109.0 no
H711 . C71 . H712 . 110.6 no
C71 . C72 . O68 . 104.6(3) yes
C71 . C72 . H721 . 111.9 no
O68 . C72 . H721 . 109.0 no
C71 . C72 . H722 . 111.4 no
O68 . C72 . H722 . 109.4 no
H721 . C72 . H722 . 110.3 no
C74 . O73 . C77 . 108.0(3) yes
O73 . C74 . C75 . 107.1(4) yes
O73 . C74 . H741 . 110.4 no
C75 . C74 . H741 . 110.0 no
O73 . C74 . H742 . 110.5 no
C75 . C74 . H742 . 109.6 no
H741 . C74 . H742 . 109.3 no
C74 . C75 . C76 . 103.3(4) yes
C74 . C75 . H752 . 110.3 no
C76 . C75 . H752 . 112.4 no
C74 . C75 . H751 . 108.8 no
C76 . C75 . H751 . 111.1 no
H752 . C75 . H751 . 110.5 no
C75 . C76 . C77 . 101.0(4) yes
C75 . C76 . H762 . 109.8 no
C77 . C76 . H762 . 109.4 no
C75 . C76 . H761 . 113.3 no
C77 . C76 . H761 . 112.6 no
H762 . C76 . H761 . 110.3 no
C76 . C77 . O73 . 105.0(4) yes
C76 . C77 . H772 . 109.6 no
O73 . C77 . H772 . 111.0 no
C76 . C77 . H771 . 109.1 no
O73 . C77 . H771 . 109.0 no
H772 . C77 . H771 . 112.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 . H72 . O3 . 122 0.96 2.53 3.141(5) yes
C7 . H72 . O35 . 131 0.96 2.52 3.228(5) yes
C8 . H82 . O3 . 121 0.98 2.45 3.069(5) yes
C8 . H82 . O35 . 132 0.98 2.52 3.267(5) yes
C15 . H152 . O3 . 124 0.97 2.43 3.075(5) yes
C15 . H152 . O19 . 165 0.97 2.58 3.519(5) yes
C23 . H233 . O3 . 171 0.98 2.49 3.461(5) yes
C25 . H251 . O19 . 122 1.00 2.47 3.119(5) yes
C25 . H251 . O35 . 166 1.00 2.38 3.355(5) yes
C32 . H321 . O19 . 123 0.97 2.45 3.086(5) yes
C33 . H332 . O19 . 121 0.98 2.42 3.047(5) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  21116) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.731 -0.153 -0.130 323 76 ' '
2 0.231 -0.347 0.370 324 76 ' '
3 0.731 0.153 0.370 324 76 ' '
4 0.231 0.347 0.870 323 76 ' '
5 0.383 0.172 0.339 20 1 ' '
6 0.883 0.328 0.839 20 1 ' '
7 0.883 0.672 0.339 20 1 ' '
8 0.383 0.828 0.839 20 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1836205'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   25.392(5)
_cell_length_b                   21.778(2)
_cell_length_c                   21.355(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.99(2)
_cell_angle_gamma                90
_cell_volume                     10950(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C120 Al2 N5 O4 
# Dc =      0.99 Fooo =   3252.00 Mu =      0.75 M =   1629.32
# Found Formula = C118 H172 Al2 N4 O6 
# Dc =      1.09 FOOO =   3928.00 Mu =      0.80 M =   1796.65

_chemical_formula_sum            'C118 H172 Al2 N4 O6'
_chemical_formula_moiety         '2(C50 H77 Al N2 O3), 3(C6 H6)'
_chemical_compound_source        ?
_chemical_formula_weight         1796.65


_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3411
_cell_measurement_theta_min      3.9720
_cell_measurement_theta_max      28.0690

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.082
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_max          0.544

_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3928
_exptl_absorpt_coefficient_mu    0.080

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            111871
_reflns_number_total             27442
_diffrn_reflns_av_R_equivalents  0.068
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 27442 
# Theoretical number of reflections is about 62948 



_diffrn_reflns_theta_min         3.0635
_diffrn_reflns_theta_max         29.7061
_diffrn_measured_fraction_theta_max 0.8703
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9978


_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -35
_reflns_limit_h_max              32
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.90

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.80
_refine_diff_density_max         0.69


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         27389
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1171
_oxford_refine_ls_R_factor_ref   0.1097
_refine_ls_wR_factor_ref         0.1807
_refine_ls_goodness_of_fit_ref   0.9832
_refine_ls_shift/su_max          0.0005629
_refine_ls_shift/su_mean         0.0000338


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        27389
_refine_ls_R_factor_all          0.1097
_refine_ls_wR_factor_all         0.1807

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                17587
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_gt          0.1206

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 423. 630. 315. 75.9 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Al1 Al 0.48150(3) 0.68010(3) 0.42261(4) 0.0213 1.0000 Uani . . . . . .
O2 O 0.42601(7) 0.63720(9) 0.36713(10) 0.0264 1.0000 Uani . . . . . .
C3 C 0.37430(11) 0.60882(12) 0.35562(14) 0.0261 1.0000 Uani . . . . . .
C4 C 0.32972(11) 0.65884(12) 0.32344(14) 0.0262 1.0000 Uani . . . . . .
N5 N 0.27094(9) 0.64119(10) 0.31241(11) 0.0250 1.0000 Uani . . . . . .
C6 C 0.23567(11) 0.61058(12) 0.26008(13) 0.0252 1.0000 Uani . . . . . .
N7 N 0.18699(9) 0.60176(10) 0.26941(11) 0.0256 1.0000 Uani . . . . . .
C8 C 0.13803(11) 0.56907(13) 0.22474(13) 0.0272 1.0000 Uani . . . . . .
C9 C 0.08779(12) 0.60123(13) 0.19392(14) 0.0309 1.0000 Uani . . . . . .
C10 C 0.04026(13) 0.56759(16) 0.15549(16) 0.0385 1.0000 Uani . . . . . .
C11 C 0.04216(15) 0.50509(17) 0.14676(18) 0.0445 1.0000 Uani . . . . . .
C12 C 0.09359(15) 0.47536(15) 0.17695(17) 0.0419 1.0000 Uani . . . . . .
C13 C 0.14259(13) 0.50620(13) 0.21687(15) 0.0329 1.0000 Uani . . . . . .
C14 C 0.19716(15) 0.47176(15) 0.25013(18) 0.0442 1.0000 Uani . . . . . .
H142 H 0.1892 0.4281 0.2485 0.0659 1.0000 Uiso R . . . . .
H141 H 0.2227 0.4803 0.2273 0.0660 1.0000 Uiso R . . . . .
H143 H 0.2149 0.4843 0.2966 0.0659 1.0000 Uiso R . . . . .
H121 H 0.0955 0.4328 0.1715 0.0501 1.0000 Uiso R . . . . .
C15 C -0.01122(18) 0.4704(2) 0.1068(3) 0.0717 1.0000 Uani . . . . . .
H152 H -0.0054 0.4270 0.1161 0.1072 1.0000 Uiso R . . . . .
H151 H -0.0207 0.4773 0.0591 0.1072 1.0000 Uiso R . . . . .
H153 H -0.0418 0.4843 0.1188 0.1071 1.0000 Uiso R . . . . .
H101 H 0.0056 0.5887 0.1352 0.0461 1.0000 Uiso R . . . . .
C16 C 0.08281(14) 0.66886(15) 0.20138(18) 0.0426 1.0000 Uani . . . . . .
H163 H 0.0558 0.6858 0.1602 0.0641 1.0000 Uiso R . . . . .
H162 H 0.1193 0.6886 0.2114 0.0634 1.0000 Uiso R . . . . .
H161 H 0.0704 0.6771 0.2384 0.0645 1.0000 Uiso R . . . . .
C17 C 0.19168(12) 0.62848(14) 0.32998(15) 0.0322 1.0000 Uani . . . . . .
C18 C 0.24373(12) 0.65296(14) 0.35638(15) 0.0326 1.0000 Uani . . . . . .
H181 H 0.2600 0.6745 0.3968 0.0391 1.0000 Uiso R . . . . .
H171 H 0.1638 0.6284 0.3481 0.0394 1.0000 Uiso R . . . . .
H61 H 0.2429 0.5979 0.2223 0.0294 1.0000 Uiso R . . . . .
H41 H 0.3314 0.6702 0.2801 0.0311 1.0000 Uiso R . . . . .
H42 H 0.3388 0.6946 0.3528 0.0308 1.0000 Uiso R . . . . .
C19 C 0.36931(13) 0.58459(15) 0.42047(16) 0.0379 1.0000 Uani . . . . . .
H193 H 0.3329 0.5645 0.4102 0.0568 1.0000 Uiso R . . . . .
H192 H 0.3990 0.5552 0.4408 0.0565 1.0000 Uiso R . . . . .
H191 H 0.3731 0.6176 0.4522 0.0568 1.0000 Uiso R . . . . .
C20 C 0.36679(13) 0.55650(14) 0.30553(17) 0.0384 1.0000 Uani . . . . . .
H201 H 0.3299 0.5366 0.2948 0.0580 1.0000 Uiso R . . . . .
H202 H 0.3699 0.5719 0.2643 0.0576 1.0000 Uiso R . . . . .
H203 H 0.3959 0.5262 0.3254 0.0577 1.0000 Uiso R . . . . .
O21 O 0.54149(7) 0.67063(8) 0.39948(9) 0.0238 1.0000 Uani . . . . . .
C22 C 0.59348(11) 0.64549(12) 0.42528(13) 0.0244 1.0000 Uani . . . . . .
C23 C 0.60208(11) 0.58169(12) 0.42109(14) 0.0248 1.0000 Uani . . . . . .
C24 C 0.65504(12) 0.55782(13) 0.46037(15) 0.0300 1.0000 Uani . . . . . .
C25 C 0.70007(12) 0.59333(13) 0.49934(15) 0.0314 1.0000 Uani . . . . . .
C26 C 0.69311(11) 0.65618(13) 0.49375(14) 0.0284 1.0000 Uani . . . . . .
C27 C 0.64164(11) 0.68390(12) 0.45554(14) 0.0261 1.0000 Uani . . . . . .
C28 C 0.63916(11) 0.75351(12) 0.44437(15) 0.0282 1.0000 Uani . . . . . .
C29 C 0.61489(13) 0.76604(14) 0.36814(16) 0.0349 1.0000 Uani . . . . . .
H293 H 0.6129 0.8104 0.3601 0.0515 1.0000 Uiso R . . . . .
H292 H 0.5772 0.7487 0.3481 0.0515 1.0000 Uiso R . . . . .
H291 H 0.6393 0.7479 0.3471 0.0522 1.0000 Uiso R . . . . .
C30 C 0.69866(13) 0.78236(14) 0.47204(18) 0.0384 1.0000 Uani . . . . . .
H302 H 0.6947 0.8258 0.4614 0.0564 1.0000 Uiso R . . . . .
H301 H 0.7224 0.7636 0.4505 0.0567 1.0000 Uiso R . . . . .
H303 H 0.7155 0.7771 0.5209 0.0567 1.0000 Uiso R . . . . .
C31 C 0.60401(13) 0.78644(13) 0.47911(17) 0.0340 1.0000 Uani . . . . . .
H311 H 0.6054 0.8305 0.4720 0.0508 1.0000 Uiso R . . . . .
H312 H 0.5647 0.7727 0.4605 0.0509 1.0000 Uiso R . . . . .
H313 H 0.6197 0.7778 0.5272 0.0505 1.0000 Uiso R . . . . .
H261 H 0.7242 0.6813 0.5160 0.0331 1.0000 Uiso R . . . . .
C32 C 0.75579(14) 0.56545(16) 0.54348(19) 0.0476 1.0000 Uani . . . . . .
H322 H 0.7684 0.5827 0.5877 0.0714 1.0000 Uiso R . . . . .
H323 H 0.7845 0.5740 0.5254 0.0723 1.0000 Uiso R . . . . .
H321 H 0.7529 0.5216 0.5474 0.0714 1.0000 Uiso R . . . . .
H241 H 0.6604 0.5151 0.4607 0.0355 1.0000 Uiso R . . . . .
C33 C 0.55605(12) 0.53770(12) 0.37620(15) 0.0288 1.0000 Uani . . . . . .
C34 C 0.51688(12) 0.51853(13) 0.41286(16) 0.0334 1.0000 Uani . . . . . .
H341 H 0.4909 0.4871 0.3869 0.0498 1.0000 Uiso R . . . . .
H342 H 0.4953 0.5534 0.4175 0.0497 1.0000 Uiso R . . . . .
H343 H 0.5389 0.5023 0.4572 0.0498 1.0000 Uiso R . . . . .
C35 C 0.52241(14) 0.56652(14) 0.30749(15) 0.0363 1.0000 Uani . . . . . .
H353 H 0.4958 0.5367 0.2791 0.0539 1.0000 Uiso R . . . . .
H352 H 0.5474 0.5792 0.2850 0.0544 1.0000 Uiso R . . . . .
H351 H 0.5012 0.6022 0.3115 0.0537 1.0000 Uiso R . . . . .
C36 C 0.58260(14) 0.47868(14) 0.36164(19) 0.0431 1.0000 Uani . . . . . .
H361 H 0.5530 0.4544 0.3294 0.0649 1.0000 Uiso R . . . . .
H362 H 0.6111 0.4880 0.3432 0.0647 1.0000 Uiso R . . . . .
H363 H 0.5995 0.4552 0.4030 0.0647 1.0000 Uiso R . . . . .
O37 O 0.46157(7) 0.75868(8) 0.40249(9) 0.0229 1.0000 Uani . . . . . .
C38 C 0.41007(10) 0.78379(11) 0.37109(13) 0.0210 1.0000 Uani . . . . . .
C39 C 0.38872(11) 0.79260(11) 0.29956(13) 0.0213 1.0000 Uani . . . . . .
C40 C 0.33110(11) 0.80485(12) 0.26674(13) 0.0240 1.0000 Uani . . . . . .
C41 C 0.29448(11) 0.81346(12) 0.30117(14) 0.0262 1.0000 Uani . . . . . .
C42 C 0.31866(11) 0.81572(12) 0.37081(14) 0.0262 1.0000 Uani . . . . . .
C43 C 0.37626(11) 0.80350(11) 0.40743(13) 0.0231 1.0000 Uani . . . . . .
C44 C 0.39577(12) 0.81207(13) 0.48472(13) 0.0272 1.0000 Uani . . . . . .
C45 C 0.37411(14) 0.87461(15) 0.49937(16) 0.0400 1.0000 Uani . . . . . .
H453 H 0.3893 0.8826 0.5480 0.0597 1.0000 Uiso R . . . . .
H452 H 0.3330 0.8746 0.4830 0.0595 1.0000 Uiso R . . . . .
H451 H 0.3866 0.9074 0.4770 0.0600 1.0000 Uiso R . . . . .
C46 C 0.46015(12) 0.81297(13) 0.52247(13) 0.0289 1.0000 Uani . . . . . .
H462 H 0.4690 0.8232 0.5695 0.0421 1.0000 Uiso R . . . . .
H463 H 0.4763 0.7731 0.5208 0.0424 1.0000 Uiso R . . . . .
H461 H 0.4779 0.8434 0.5034 0.0429 1.0000 Uiso R . . . . .
C47 C 0.36991(14) 0.76204(16) 0.51477(16) 0.0384 1.0000 Uani . . . . . .
H471 H 0.3823 0.7673 0.5634 0.0577 1.0000 Uiso R . . . . .
H472 H 0.3286 0.7641 0.4952 0.0576 1.0000 Uiso R . . . . .
H473 H 0.3821 0.7215 0.5061 0.0576 1.0000 Uiso R . . . . .
H421 H 0.2956 0.8249 0.3954 0.0313 1.0000 Uiso R . . . . .
C48 C 0.23166(12) 0.82134(15) 0.26379(15) 0.0347 1.0000 Uani . . . . . .
H482 H 0.2153 0.8441 0.2907 0.0525 1.0000 Uiso R . . . . .
H483 H 0.2133 0.7814 0.2543 0.0523 1.0000 Uiso R . . . . .
H481 H 0.2237 0.8422 0.2215 0.0522 1.0000 Uiso R . . . . .
H401 H 0.3159 0.8075 0.2189 0.0287 1.0000 Uiso R . . . . .
C49 C 0.42718(11) 0.79126(12) 0.25774(13) 0.0246 1.0000 Uani . . . . . .
C50 C 0.39612(12) 0.81612(13) 0.18599(14) 0.0305 1.0000 Uani . . . . . .
H503 H 0.4221 0.8189 0.1624 0.0458 1.0000 Uiso R . . . . .
H502 H 0.3649 0.7892 0.1605 0.0452 1.0000 Uiso R . . . . .
H501 H 0.3804 0.8566 0.1873 0.0460 1.0000 Uiso R . . . . .
C51 C 0.44790(13) 0.72646(13) 0.25065(15) 0.0306 1.0000 Uani . . . . . .
H511 H 0.4673 0.7272 0.2195 0.0460 1.0000 Uiso R . . . . .
H512 H 0.4162 0.6983 0.2334 0.0460 1.0000 Uiso R . . . . .
H513 H 0.4736 0.7113 0.2936 0.0455 1.0000 Uiso R . . . . .
C52 C 0.47806(12) 0.83352(13) 0.29109(14) 0.0289 1.0000 Uani . . . . . .
H523 H 0.5031 0.8307 0.2662 0.0424 1.0000 Uiso R . . . . .
H522 H 0.4656 0.8760 0.2890 0.0428 1.0000 Uiso R . . . . .
H521 H 0.4986 0.8221 0.3378 0.0429 1.0000 Uiso R . . . . .
C53 C 0.49668(11) 0.65539(13) 0.51761(13) 0.0269 1.0000 Uani . . . . . .
C54 C 0.55129(12) 0.67029(13) 0.57832(13) 0.0274 1.0000 Uani . . . . . .
C55 C 0.53973(14) 0.67800(16) 0.64359(15) 0.0376 1.0000 Uani . . . . . .
H551 H 0.5746 0.6869 0.6815 0.0561 1.0000 Uiso R . . . . .
H552 H 0.5231 0.6405 0.6530 0.0557 1.0000 Uiso R . . . . .
H553 H 0.5131 0.7117 0.6384 0.0557 1.0000 Uiso R . . . . .
C56 C 0.59597(13) 0.62087(15) 0.58879(15) 0.0366 1.0000 Uani . . . . . .
H563 H 0.6314 0.6326 0.6246 0.0549 1.0000 Uiso R . . . . .
H561 H 0.5830 0.5823 0.6008 0.0550 1.0000 Uiso R . . . . .
H562 H 0.6031 0.6141 0.5480 0.0548 1.0000 Uiso R . . . . .
H541 H 0.5670 0.7096 0.5698 0.0330 1.0000 Uiso R . . . . .
H531 H 0.4934 0.6106 0.5164 0.0321 1.0000 Uiso R . . . . .
H532 H 0.4649 0.6720 0.5279 0.0326 1.0000 Uiso R . . . . .
Al57 Al 0.01812(3) 0.29636(4) -0.42020(4) 0.0232 1.0000 Uani . . . . . .
O58 O 0.05207(8) 0.22702(8) -0.38128(9) 0.0255 1.0000 Uani . . . . . .
C59 C 0.10621(11) 0.20901(12) -0.34893(13) 0.0244 1.0000 Uani . . . . . .
C60 C 0.13112(11) 0.21167(12) -0.27707(14) 0.0264 1.0000 Uani . . . . . .
C61 C 0.19006(12) 0.20890(13) -0.24711(15) 0.0318 1.0000 Uani . . . . . .
C62 C 0.22453(12) 0.19991(14) -0.28392(16) 0.0348 1.0000 Uani . . . . . .
C63 C 0.19829(12) 0.18544(13) -0.35139(16) 0.0323 1.0000 Uani . . . . . .
C64 C 0.13934(12) 0.18639(12) -0.38500(14) 0.0270 1.0000 Uani . . . . . .
C65 C 0.11500(14) 0.16513(16) -0.45907(16) 0.0377 1.0000 Uani . . . . . .
C66 C 0.05539(15) 0.13837(16) -0.47979(17) 0.0433 1.0000 Uani . . . . . .
H663 H 0.0421 0.1243 -0.5261 0.0648 1.0000 Uiso R . . . . .
H661 H 0.0561 0.1034 -0.4518 0.0656 1.0000 Uiso R . . . . .
H662 H 0.0289 0.1682 -0.4755 0.0649 1.0000 Uiso R . . . . .
C67 C 0.1522(2) 0.1143(3) -0.4702(3) 0.0918 1.0000 Uani . . . . . .
H672 H 0.1347 0.0995 -0.5155 0.1375 1.0000 Uiso R . . . . .
H673 H 0.1898 0.1291 -0.4629 0.1379 1.0000 Uiso R . . . . .
H671 H 0.1550 0.0812 -0.4397 0.1379 1.0000 Uiso R . . . . .
C68 C 0.1149(2) 0.2187(3) -0.5055(2) 0.0795 1.0000 Uani . . . . . .
H681 H 0.0998 0.2047 -0.5514 0.1187 1.0000 Uiso R . . . . .
H683 H 0.1531 0.2334 -0.4941 0.1187 1.0000 Uiso R . . . . .
H682 H 0.0913 0.2515 -0.4999 0.1194 1.0000 Uiso R . . . . .
H631 H 0.2213 0.1747 -0.3756 0.0388 1.0000 Uiso R . . . . .
C69 C 0.28817(14) 0.2053(2) -0.2508(2) 0.0540 1.0000 Uani . . . . . .
H692 H 0.3059 0.1861 -0.2786 0.0812 1.0000 Uiso R . . . . .
H693 H 0.2998 0.2480 -0.2444 0.0817 1.0000 Uiso R . . . . .
H691 H 0.3018 0.1854 -0.2078 0.0814 1.0000 Uiso R . . . . .
H611 H 0.2077 0.2134 -0.1997 0.0379 1.0000 Uiso R . . . . .
C70 C 0.09575(13) 0.21712(14) -0.23219(14) 0.0312 1.0000 Uani . . . . . .
C71 C 0.04822(14) 0.16928(15) -0.25452(16) 0.0379 1.0000 Uani . . . . . .
H711 H 0.0250 0.1745 -0.2273 0.0568 1.0000 Uiso R . . . . .
H712 H 0.0644 0.1285 -0.2475 0.0563 1.0000 Uiso R . . . . .
H713 H 0.0246 0.1747 -0.3015 0.0566 1.0000 Uiso R . . . . .
C72 C 0.07119(15) 0.28149(15) -0.23452(16) 0.0393 1.0000 Uani . . . . . .
H723 H 0.0519 0.2833 -0.2029 0.0588 1.0000 Uiso R . . . . .
H722 H 0.1015 0.3118 -0.2206 0.0585 1.0000 Uiso R . . . . .
H721 H 0.0444 0.2914 -0.2793 0.0585 1.0000 Uiso R . . . . .
C73 C 0.13161(15) 0.20333(17) -0.15788(16) 0.0438 1.0000 Uani . . . . . .
H733 H 0.1075 0.2020 -0.1317 0.0658 1.0000 Uiso R . . . . .
H732 H 0.1601 0.2351 -0.1389 0.0657 1.0000 Uiso R . . . . .
H731 H 0.1502 0.1643 -0.1537 0.0653 1.0000 Uiso R . . . . .
O74 O 0.06675(8) 0.35560(9) -0.39438(11) 0.0320 1.0000 Uani . . . . . .
C75 C 0.11750(12) 0.38413(13) -0.38738(15) 0.0302 1.0000 Uani . . . . . .
C76 C 0.16398(11) 0.34167(13) -0.34136(15) 0.0292 1.0000 Uani . . . . . .
N77 N 0.22264(9) 0.36247(10) -0.32612(12) 0.0261 1.0000 Uani . . . . . .
C78 C 0.25410(11) 0.39343(12) -0.27212(14) 0.0260 1.0000 Uani . . . . . .
N79 N 0.30482(9) 0.40390(10) -0.27554(12) 0.0267 1.0000 Uani . . . . . .
C80 C 0.34940(11) 0.43944(12) -0.22661(14) 0.0266 1.0000 Uani . . . . . .
C81 C 0.34354(12) 0.50264(13) -0.22907(14) 0.0285 1.0000 Uani . . . . . .
C82 C 0.29370(13) 0.53345(14) -0.28194(16) 0.0375 1.0000 Uani . . . . . .
H821 H 0.3008 0.5768 -0.2828 0.0560 1.0000 Uiso R . . . . .
H822 H 0.2871 0.5162 -0.3254 0.0561 1.0000 Uiso R . . . . .
H823 H 0.2600 0.5272 -0.2718 0.0560 1.0000 Uiso R . . . . .
C83 C 0.38516(13) 0.53634(13) -0.18068(15) 0.0321 1.0000 Uani . . . . . .
C84 C 0.43164(13) 0.50833(13) -0.13209(15) 0.0323 1.0000 Uani . . . . . .
C85 C 0.47585(15) 0.54595(15) -0.07932(16) 0.0424 1.0000 Uani . . . . . .
H853 H 0.5129 0.5269 -0.0674 0.0646 1.0000 Uiso R . . . . .
H852 H 0.4774 0.5868 -0.0959 0.0642 1.0000 Uiso R . . . . .
H851 H 0.4673 0.5491 -0.0384 0.0641 1.0000 Uiso R . . . . .
C86 C 0.43604(13) 0.44504(14) -0.13263(16) 0.0369 1.0000 Uani . . . . . .
C87 C 0.39486(13) 0.40907(13) -0.17941(16) 0.0344 1.0000 Uani . . . . . .
C88 C 0.40007(16) 0.34035(15) -0.1785(2) 0.0550 1.0000 Uani . . . . . .
H881 H 0.4311 0.3267 -0.1388 0.0821 1.0000 Uiso R . . . . .
H882 H 0.4063 0.3263 -0.2175 0.0822 1.0000 Uiso R . . . . .
H883 H 0.3655 0.3216 -0.1788 0.0822 1.0000 Uiso R . . . . .
H861 H 0.4673 0.4257 -0.0999 0.0442 1.0000 Uiso R . . . . .
H831 H 0.3819 0.5795 -0.1810 0.0389 1.0000 Uiso R . . . . .
C89 C 0.30520(12) 0.37846(14) -0.33457(15) 0.0327 1.0000 Uani . . . . . .
C90 C 0.25410(12) 0.35243(14) -0.36579(16) 0.0328 1.0000 Uani . . . . . .
H901 H 0.2412 0.3318 -0.4069 0.0392 1.0000 Uiso R . . . . .
H891 H 0.3354 0.3805 -0.3494 0.0390 1.0000 Uiso R . . . . .
H781 H 0.2432 0.4056 -0.2369 0.0307 1.0000 Uiso R . . . . .
H761 H 0.1587 0.3375 -0.2986 0.0352 1.0000 Uiso R . . . . .
H762 H 0.1600 0.3013 -0.3622 0.0352 1.0000 Uiso R . . . . .
C91 C 0.12278(15) 0.39240(18) -0.45581(18) 0.0482 1.0000 Uani . . . . . .
H911 H 0.1561 0.4162 -0.4506 0.0717 1.0000 Uiso R . . . . .
H912 H 0.1256 0.3525 -0.4748 0.0719 1.0000 Uiso R . . . . .
H913 H 0.0894 0.4138 -0.4859 0.0719 1.0000 Uiso R . . . . .
C92 C 0.12056(14) 0.44601(15) -0.3540(2) 0.0502 1.0000 Uani . . . . . .
H923 H 0.1566 0.4659 -0.3466 0.0744 1.0000 Uiso R . . . . .
H922 H 0.1169 0.4404 -0.3108 0.0749 1.0000 Uiso R . . . . .
H921 H 0.0901 0.4719 -0.3823 0.0746 1.0000 Uiso R . . . . .
O93 O -0.03392(8) 0.31020(8) -0.38379(9) 0.0257 1.0000 Uani . . . . . .
C94 C -0.08813(11) 0.32910(12) -0.41294(13) 0.0241 1.0000 Uani . . . . . .
C95 C -0.10193(12) 0.39194(13) -0.42265(14) 0.0278 1.0000 Uani . . . . . .
C96 C -0.06102(12) 0.44531(12) -0.38965(15) 0.0283 1.0000 Uani . . . . . .
C97 C -0.03271(13) 0.46773(13) -0.43785(15) 0.0326 1.0000 Uani . . . . . .
H971 H -0.0102 0.5043 -0.4198 0.0484 1.0000 Uiso R . . . . .
H972 H -0.0080 0.4358 -0.4433 0.0490 1.0000 Uiso R . . . . .
H973 H -0.0611 0.4775 -0.4821 0.0489 1.0000 Uiso R . . . . .
C98 C -0.09378(14) 0.49974(14) -0.37578(19) 0.0402 1.0000 Uani . . . . . .
H983 H -0.0666 0.5304 -0.3502 0.0595 1.0000 Uiso R . . . . .
H982 H -0.1156 0.4861 -0.3496 0.0598 1.0000 Uiso R . . . . .
H981 H -0.1188 0.5178 -0.4180 0.0596 1.0000 Uiso R . . . . .
C99 C -0.01530(13) 0.42821(14) -0.32136(15) 0.0348 1.0000 Uani . . . . . .
H991 H 0.0055 0.4651 -0.3005 0.0515 1.0000 Uiso R . . . . .
H992 H 0.0110 0.3983 -0.3266 0.0516 1.0000 Uiso R . . . . .
H993 H -0.0328 0.4117 -0.2922 0.0519 1.0000 Uiso R . . . . .
C100 C -0.15682(13) 0.40732(14) -0.46606(15) 0.0326 1.0000 Uani . . . . . .
C101 C -0.19885(13) 0.36429(15) -0.49391(15) 0.0341 1.0000 Uani . . . . . .
C102 C -0.18666(11) 0.30407(13) -0.47425(14) 0.0290 1.0000 Uani . . . . . .
C103 C -0.13276(11) 0.28478(12) -0.43243(13) 0.0253 1.0000 Uani . . . . . .
C104 C -0.12379(11) 0.21860(12) -0.40667(14) 0.0272 1.0000 Uani . . . . . .
C105 C -0.09891(13) 0.21949(14) -0.32901(15) 0.0350 1.0000 Uani . . . . . .
H1053 H -0.0913 0.1780 -0.3119 0.0517 1.0000 Uiso R . . . . .
H1052 H -0.0640 0.2429 -0.3127 0.0515 1.0000 Uiso R . . . . .
H1051 H -0.1261 0.2381 -0.3124 0.0519 1.0000 Uiso R . . . . .
C106 C -0.08438(12) 0.18165(13) -0.43210(16) 0.0317 1.0000 Uani . . . . . .
H1062 H -0.0858 0.1385 -0.4208 0.0482 1.0000 Uiso R . . . . .
H1063 H -0.0459 0.1963 -0.4114 0.0477 1.0000 Uiso R . . . . .
H1061 H -0.0972 0.1855 -0.4808 0.0478 1.0000 Uiso R . . . . .
C107 C -0.18020(12) 0.18327(14) -0.42741(16) 0.0348 1.0000 Uani . . . . . .
H1071 H -0.1721 0.1425 -0.4077 0.0518 1.0000 Uiso R . . . . .
H1072 H -0.2068 0.2041 -0.4110 0.0515 1.0000 Uiso R . . . . .
H1073 H -0.1970 0.1797 -0.4765 0.0515 1.0000 Uiso R . . . . .
H1021 H -0.2157 0.2748 -0.4898 0.0341 1.0000 Uiso R . . . . .
C108 C -0.25754(15) 0.38213(18) -0.5424(2) 0.0529 1.0000 Uani . . . . . .
H1082 H -0.2869 0.3587 -0.5350 0.0798 1.0000 Uiso R . . . . .
H1083 H -0.2611 0.3748 -0.5880 0.0796 1.0000 Uiso R . . . . .
H1081 H -0.2643 0.4250 -0.5388 0.0795 1.0000 Uiso R . . . . .
H1001 H -0.1658 0.4492 -0.4764 0.0386 1.0000 Uiso R . . . . .
C109 C -0.02271(16) 0.28761(16) -0.51896(16) 0.0454 1.0000 Uani . . . . . .
C110 C -0.04138(14) 0.34360(14) -0.56531(15) 0.0350 1.0000 Uani . . . . . .
C111 C -0.0124(2) 0.3456(2) -0.6156(3) 0.0782 1.0000 Uani . . . . . .
H1111 H -0.0245 0.3816 -0.6434 0.1170 1.0000 Uiso R . . . . .
H1113 H 0.0282 0.3470 -0.5926 0.1172 1.0000 Uiso R . . . . .
H1112 H -0.0231 0.3093 -0.6442 0.1169 1.0000 Uiso R . . . . .
C112 C -0.10468(18) 0.3440(3) -0.6027(3) 0.0848 1.0000 Uani . . . . . .
H1121 H -0.1160 0.3812 -0.6291 0.1268 1.0000 Uiso R . . . . .
H1122 H -0.1232 0.3421 -0.5707 0.1270 1.0000 Uiso R . . . . .
H1123 H -0.1157 0.3088 -0.6325 0.1270 1.0000 Uiso R . . . . .
H1101 H -0.0305 0.3810 -0.5378 0.0426 1.0000 Uiso R . . . . .
H1091 H 0.0009 0.2631 -0.5353 0.0551 1.0000 Uiso R . . . . .
H1092 H -0.0568 0.2640 -0.5249 0.0551 1.0000 Uiso R . . . . .
C113 C 0.17943(19) 0.6715(2) 0.10659(18) 0.0551 1.0000 Uani . . . . . .
C114 C 0.2316(2) 0.69811(18) 0.12508(19) 0.0569 1.0000 Uani . . . . . .
C115 C 0.27737(18) 0.66426(19) 0.12670(18) 0.0524 1.0000 Uani . . . . . .
C116 C 0.27116(17) 0.60314(19) 0.10927(18) 0.0497 1.0000 Uani . . . . . .
C117 C 0.21846(17) 0.57613(17) 0.09065(17) 0.0478 1.0000 Uani . . . . . .
C118 C 0.17241(16) 0.61065(19) 0.08910(16) 0.0484 1.0000 Uani . . . . . .
H1181 H 0.1362 0.5924 0.0762 0.0583 1.0000 Uiso R . . . . .
H1171 H 0.2141 0.5344 0.0789 0.0569 1.0000 Uiso R . . . . .
H1161 H 0.3026 0.5797 0.1107 0.0599 1.0000 Uiso R . . . . .
H1151 H 0.3133 0.6829 0.1396 0.0629 1.0000 Uiso R . . . . .
H1141 H 0.2359 0.7403 0.1364 0.0693 1.0000 Uiso R . . . . .
H1131 H 0.1479 0.6950 0.1055 0.0662 1.0000 Uiso R . . . . .
C119 C 0.1916(3) 0.4984(3) -0.1579(3) 0.0900 1.0000 Uani . . . . . .
C120 C 0.2483(3) 0.5127(2) -0.1353(3) 0.0768 1.0000 Uani . . . . . .
C121 C 0.2880(2) 0.4695(2) -0.1056(2) 0.0674 1.0000 Uani . . . . . .
C122 C 0.2716(2) 0.4111(2) -0.0976(2) 0.0653 1.0000 Uani . . . . . .
C123 C 0.2153(2) 0.3960(2) -0.1194(2) 0.0710 1.0000 Uani . . . . . .
C124 C 0.1751(2) 0.4387(3) -0.1493(3) 0.0807 1.0000 Uani . . . . . .
H1241 H 0.1367 0.4288 -0.1640 0.0967 1.0000 Uiso R . . . . .
H1231 H 0.2044 0.3557 -0.1141 0.0851 1.0000 Uiso R . . . . .
H1221 H 0.2992 0.3807 -0.0773 0.0780 1.0000 Uiso R . . . . .
H1211 H 0.3269 0.4797 -0.0900 0.0813 1.0000 Uiso R . . . . .
H1201 H 0.2598 0.5532 -0.1403 0.0922 1.0000 Uiso R . . . . .
H1191 H 0.1641 0.5282 -0.1784 0.1078 1.0000 Uiso R . . . . .
C125 C 0.3510(2) 0.43183(17) 0.2032(2) 0.0575 1.0000 Uani . . . . . .
C126 C 0.40486(19) 0.44665(19) 0.2076(2) 0.0597 1.0000 Uani . . . . . .
C127 C 0.4140(2) 0.4645(2) 0.1512(2) 0.0686 1.0000 Uani . . . . . .
C128 C 0.3692(2) 0.4673(2) 0.0894(2) 0.0647 1.0000 Uani . . . . . .
C129 C 0.31492(19) 0.45187(18) 0.0848(2) 0.0558 1.0000 Uani . . . . . .
C130 C 0.30629(19) 0.43482(18) 0.1421(2) 0.0563 1.0000 Uani . . . . . .
H1301 H 0.2688 0.4249 0.1391 0.0673 1.0000 Uiso R . . . . .
H1291 H 0.2840 0.4537 0.0424 0.0673 1.0000 Uiso R . . . . .
H1281 H 0.3755 0.4793 0.0497 0.0773 1.0000 Uiso R . . . . .
H1271 H 0.4514 0.4753 0.1543 0.0824 1.0000 Uiso R . . . . .
H1261 H 0.4361 0.4446 0.2503 0.0724 1.0000 Uiso R . . . . .
H1251 H 0.3449 0.4198 0.2431 0.0692 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       271.441
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          1.0598(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 . O2 . 1.735(2) yes
Al1 . O21 . 1.7807(19) yes
Al1 . O37 . 1.7905(19) yes
Al1 . C53 . 1.992(3) yes
O2 . C3 . 1.387(3) yes
C3 . C4 . 1.535(4) yes
C3 . C19 . 1.531(4) yes
C3 . C20 . 1.525(4) yes
C4 . N5 . 1.472(3) yes
C4 . H41 . 0.974 no
C4 . H42 . 0.971 no
N5 . C6 . 1.321(3) yes
N5 . C18 . 1.382(3) yes
C6 . N7 . 1.337(3) yes
C6 . H61 . 0.934 no
N7 . C8 . 1.440(3) yes
N7 . C17 . 1.382(3) yes
C8 . C9 . 1.386(4) yes
C8 . C13 . 1.390(4) yes
C9 . C10 . 1.388(4) yes
C9 . C16 . 1.492(4) yes
C10 . C11 . 1.377(5) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.382(5) yes
C11 . C15 . 1.506(5) yes
C12 . C13 . 1.390(4) yes
C12 . H121 . 0.937 no
C13 . C14 . 1.500(4) yes
C14 . H142 . 0.969 no
C14 . H141 . 0.964 no
C14 . H143 . 0.963 no
C15 . H152 . 0.966 no
C15 . H151 . 0.967 no
C15 . H153 . 0.955 no
C16 . H163 . 0.964 no
C16 . H162 . 0.971 no
C16 . H161 . 0.971 no
C17 . C18 . 1.338(4) yes
C17 . H171 . 0.925 no
C18 . H181 . 0.931 no
C19 . H193 . 0.972 no
C19 . H192 . 0.960 no
C19 . H191 . 0.968 no
C20 . H201 . 0.978 no
C20 . H202 . 0.973 no
C20 . H203 . 0.963 no
O21 . C22 . 1.342(3) yes
C22 . C23 . 1.414(3) yes
C22 . C27 . 1.422(4) yes
C23 . C24 . 1.392(4) yes
C23 . C33 . 1.537(4) yes
C24 . C25 . 1.373(4) yes
C24 . H241 . 0.940 no
C25 . C26 . 1.380(4) yes
C25 . C32 . 1.503(4) yes
C26 . C27 . 1.393(4) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.532(4) yes
C28 . C29 . 1.534(4) yes
C28 . C30 . 1.536(4) yes
C28 . C31 . 1.535(4) yes
C29 . H293 . 0.979 no
C29 . H292 . 0.967 no
C29 . H291 . 0.976 no
C30 . H302 . 0.968 no
C30 . H301 . 0.976 no
C30 . H303 . 0.975 no
C31 . H311 . 0.974 no
C31 . H312 . 0.972 no
C31 . H313 . 0.970 no
C32 . H322 . 0.953 no
C32 . H323 . 0.961 no
C32 . H321 . 0.965 no
C33 . C34 . 1.536(4) yes
C33 . C35 . 1.529(4) yes
C33 . C36 . 1.536(4) yes
C34 . H341 . 0.967 no
C34 . H342 . 0.964 no
C34 . H343 . 0.969 no
C35 . H353 . 0.970 no
C35 . H352 . 0.968 no
C35 . H351 . 0.967 no
C36 . H361 . 0.966 no
C36 . H362 . 0.967 no
C36 . H363 . 0.971 no
O37 . C38 . 1.342(3) yes
C38 . C39 . 1.430(3) yes
C38 . C43 . 1.422(3) yes
C39 . C40 . 1.391(3) yes
C39 . C49 . 1.551(3) yes
C40 . C41 . 1.397(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.381(4) yes
C41 . C48 . 1.503(4) yes
C42 . C43 . 1.402(4) yes
C42 . H421 . 0.943 no
C43 . C44 . 1.547(4) yes
C44 . C45 . 1.544(4) yes
C44 . C46 . 1.528(4) yes
C44 . C47 . 1.532(4) yes
C45 . H453 . 0.979 no
C45 . H452 . 0.969 no
C45 . H451 . 0.975 no
C46 . H462 . 0.970 no
C46 . H463 . 0.966 no
C46 . H461 . 0.974 no
C47 . H471 . 0.971 no
C47 . H472 . 0.974 no
C47 . H473 . 0.975 no
C48 . H482 . 0.965 no
C48 . H483 . 0.972 no
C48 . H481 . 0.962 no
C49 . C50 . 1.536(4) yes
C49 . C51 . 1.533(4) yes
C49 . C52 . 1.528(4) yes
C50 . H503 . 0.970 no
C50 . H502 . 0.973 no
C50 . H501 . 0.973 no
C51 . H511 . 0.964 no
C51 . H512 . 0.968 no
C51 . H513 . 0.963 no
C52 . H523 . 0.972 no
C52 . H522 . 0.975 no
C52 . H521 . 0.968 no
C53 . C54 . 1.537(4) yes
C53 . H531 . 0.978 no
C53 . H532 . 0.981 no
C54 . C55 . 1.537(4) yes
C54 . C56 . 1.518(4) yes
C54 . H541 . 0.989 no
C55 . H551 . 0.970 no
C55 . H552 . 0.974 no
C55 . H553 . 0.977 no
C56 . H563 . 0.972 no
C56 . H561 . 0.971 no
C56 . H562 . 0.966 no
Al57 . O58 . 1.783(2) yes
Al57 . O74 . 1.727(2) yes
Al57 . O93 . 1.792(2) yes
Al57 . C109 . 1.980(3) yes
O58 . C59 . 1.345(3) yes
C59 . C60 . 1.425(4) yes
C59 . C64 . 1.425(4) yes
C60 . C61 . 1.391(4) yes
C60 . C70 . 1.544(4) yes
C61 . C62 . 1.392(4) yes
C61 . H611 . 0.946 no
C62 . C63 . 1.379(4) yes
C62 . C69 . 1.506(4) yes
C63 . C64 . 1.397(4) yes
C63 . H631 . 0.945 no
C64 . C65 . 1.538(4) yes
C65 . C66 . 1.525(5) yes
C65 . C67 . 1.530(5) yes
C65 . C68 . 1.529(5) yes
C66 . H663 . 0.966 no
C66 . H661 . 0.963 no
C66 . H662 . 0.964 no
C67 . H672 . 0.956 no
C67 . H673 . 0.963 no
C67 . H671 . 0.957 no
C68 . H681 . 0.960 no
C68 . H683 . 0.964 no
C68 . H682 . 0.967 no
C69 . H692 . 0.963 no
C69 . H693 . 0.971 no
C69 . H691 . 0.955 no
C70 . C71 . 1.529(4) yes
C70 . C72 . 1.528(4) yes
C70 . C73 . 1.535(4) yes
C71 . H711 . 0.978 no
C71 . H712 . 0.967 no
C71 . H713 . 0.963 no
C72 . H723 . 0.972 no
C72 . H722 . 0.971 no
C72 . H721 . 0.967 no
C73 . H733 . 0.971 no
C73 . H732 . 0.973 no
C73 . H731 . 0.961 no
O74 . C75 . 1.388(3) yes
C75 . C76 . 1.531(4) yes
C75 . C91 . 1.527(4) yes
C75 . C92 . 1.513(4) yes
C76 . N77 . 1.472(3) yes
C76 . H761 . 0.975 no
C76 . H762 . 0.974 no
N77 . C78 . 1.316(3) yes
N77 . C90 . 1.382(4) yes
C78 . N79 . 1.337(3) yes
C78 . H781 . 0.932 no
N79 . C80 . 1.444(3) yes
N79 . C89 . 1.380(4) yes
C80 . C81 . 1.383(4) yes
C80 . C87 . 1.384(4) yes
C81 . C82 . 1.502(4) yes
C81 . C83 . 1.380(4) yes
C82 . H821 . 0.962 no
C82 . H822 . 0.957 no
C82 . H823 . 0.968 no
C83 . C84 . 1.387(4) yes
C83 . H831 . 0.942 no
C84 . C85 . 1.501(4) yes
C84 . C86 . 1.383(4) yes
C85 . H853 . 0.971 no
C85 . H852 . 0.964 no
C85 . H851 . 0.977 no
C86 . C87 . 1.387(4) yes
C86 . H861 . 0.938 no
C87 . C88 . 1.502(4) yes
C88 . H881 . 0.962 no
C88 . H882 . 0.956 no
C88 . H883 . 0.965 no
C89 . C90 . 1.342(4) yes
C89 . H891 . 0.933 no
C90 . H901 . 0.930 no
C91 . H911 . 0.961 no
C91 . H912 . 0.972 no
C91 . H913 . 0.970 no
C92 . H923 . 0.970 no
C92 . H922 . 0.968 no
C92 . H921 . 0.965 no
O93 . C94 . 1.345(3) yes
C94 . C95 . 1.409(4) yes
C94 . C103 . 1.427(4) yes
C95 . C96 . 1.542(4) yes
C95 . C100 . 1.395(4) yes
C96 . C97 . 1.539(4) yes
C96 . C98 . 1.539(4) yes
C96 . C99 . 1.531(4) yes
C97 . H971 . 0.971 no
C97 . H972 . 0.974 no
C97 . H973 . 0.974 no
C98 . H983 . 0.970 no
C98 . H982 . 0.969 no
C98 . H981 . 0.972 no
C99 . H991 . 0.972 no
C99 . H992 . 0.969 no
C99 . H993 . 0.960 no
C100 . C101 . 1.377(4) yes
C100 . H1001 . 0.945 no
C101 . C102 . 1.377(4) yes
C101 . C108 . 1.513(4) yes
C102 . C103 . 1.390(4) yes
C102 . H1021 . 0.936 no
C103 . C104 . 1.529(4) yes
C104 . C105 . 1.538(4) yes
C104 . C106 . 1.533(4) yes
C104 . C107 . 1.538(4) yes
C105 . H1053 . 0.968 no
C105 . H1052 . 0.967 no
C105 . H1051 . 0.974 no
C106 . H1062 . 0.974 no
C106 . H1063 . 0.964 no
C106 . H1061 . 0.971 no
C107 . H1071 . 0.970 no
C107 . H1072 . 0.980 no
C107 . H1073 . 0.977 no
C108 . H1082 . 0.963 no
C108 . H1083 . 0.956 no
C108 . H1081 . 0.957 no
C109 . C110 . 1.530(4) yes
C109 . H1091 . 0.960 no
C109 . H1092 . 0.974 no
C110 . C111 . 1.513(5) yes
C110 . C112 . 1.503(5) yes
C110 . H1101 . 0.982 no
C111 . H1111 . 0.962 no
C111 . H1113 . 0.961 no
C111 . H1112 . 0.974 no
C112 . H1121 . 0.968 no
C112 . H1122 . 0.966 no
C112 . H1123 . 0.967 no
C113 . C114 . 1.361(6) yes
C113 . C118 . 1.371(6) yes
C113 . H1131 . 0.942 no
C114 . C115 . 1.366(6) yes
C114 . H1141 . 0.946 no
C115 . C116 . 1.375(5) yes
C115 . H1151 . 0.940 no
C116 . C117 . 1.377(5) yes
C116 . H1161 . 0.939 no
C117 . C118 . 1.380(5) yes
C117 . H1171 . 0.937 no
C118 . H1181 . 0.943 no
C119 . C120 . 1.371(8) yes
C119 . C124 . 1.399(8) yes
C119 . H1191 . 0.934 no
C120 . C121 . 1.352(7) yes
C120 . H1201 . 0.947 no
C121 . C122 . 1.369(6) yes
C121 . H1211 . 0.942 no
C122 . C123 . 1.366(7) yes
C122 . H1221 . 0.944 no
C123 . C124 . 1.352(7) yes
C123 . H1231 . 0.940 no
C124 . H1241 . 0.930 no
C125 . C126 . 1.374(6) yes
C125 . C130 . 1.373(6) yes
C125 . H1251 . 0.957 no
C126 . C127 . 1.366(6) yes
C126 . H1261 . 0.960 no
C127 . C128 . 1.384(6) yes
C127 . H1271 . 0.955 no
C128 . C129 . 1.386(6) yes
C128 . H1281 . 0.956 no
C129 . C130 . 1.373(6) yes
C129 . H1291 . 0.951 no
C130 . H1301 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Al1 . O21 . 107.97(10) yes
O2 . Al1 . O37 . 105.46(9) yes
O21 . Al1 . O37 . 103.80(9) yes
O2 . Al1 . C53 . 110.35(11) yes
O21 . Al1 . C53 . 113.06(11) yes
O37 . Al1 . C53 . 115.60(11) yes
Al1 . O2 . C3 . 146.45(18) yes
O2 . C3 . C4 . 104.7(2) yes
O2 . C3 . C19 . 112.7(2) yes
C4 . C3 . C19 . 110.7(2) yes
O2 . C3 . C20 . 108.6(2) yes
C4 . C3 . C20 . 109.8(2) yes
C19 . C3 . C20 . 110.2(2) yes
C3 . C4 . N5 . 114.8(2) yes
C3 . C4 . H41 . 108.5 no
N5 . C4 . H41 . 108.5 no
C3 . C4 . H42 . 108.8 no
N5 . C4 . H42 . 107.2 no
H41 . C4 . H42 . 108.9 no
C4 . N5 . C6 . 126.3(2) yes
C4 . N5 . C18 . 125.3(2) yes
C6 . N5 . C18 . 108.4(2) yes
N5 . C6 . N7 . 108.5(2) yes
N5 . C6 . H61 . 126.1 no
N7 . C6 . H61 . 125.3 no
C6 . N7 . C8 . 126.1(2) yes
C6 . N7 . C17 . 108.6(2) yes
C8 . N7 . C17 . 125.3(2) yes
N7 . C8 . C9 . 118.5(2) yes
N7 . C8 . C13 . 118.5(3) yes
C9 . C8 . C13 . 123.0(3) yes
C8 . C9 . C10 . 117.1(3) yes
C8 . C9 . C16 . 123.2(3) yes
C10 . C9 . C16 . 119.6(3) yes
C9 . C10 . C11 . 122.4(3) yes
C9 . C10 . H101 . 118.0 no
C11 . C10 . H101 . 119.6 no
C10 . C11 . C12 . 118.3(3) yes
C10 . C11 . C15 . 120.2(4) yes
C12 . C11 . C15 . 121.5(3) yes
C11 . C12 . C13 . 122.2(3) yes
C11 . C12 . H121 . 119.3 no
C13 . C12 . H121 . 118.5 no
C12 . C13 . C8 . 117.0(3) yes
C12 . C13 . C14 . 120.3(3) yes
C8 . C13 . C14 . 122.7(3) yes
C13 . C14 . H142 . 109.3 no
C13 . C14 . H141 . 109.9 no
H142 . C14 . H141 . 109.9 no
C13 . C14 . H143 . 109.8 no
H142 . C14 . H143 . 109.0 no
H141 . C14 . H143 . 108.9 no
C11 . C15 . H152 . 109.7 no
C11 . C15 . H151 . 109.7 no
H152 . C15 . H151 . 109.1 no
C11 . C15 . H153 . 109.8 no
H152 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.1 no
C9 . C16 . H163 . 109.9 no
C9 . C16 . H162 . 110.3 no
H163 . C16 . H162 . 109.0 no
C9 . C16 . H161 . 109.6 no
H163 . C16 . H161 . 109.5 no
H162 . C16 . H161 . 108.4 no
N7 . C17 . C18 . 106.7(2) yes
N7 . C17 . H171 . 125.4 no
C18 . C17 . H171 . 127.9 no
N5 . C18 . C17 . 107.8(2) yes
N5 . C18 . H181 . 124.1 no
C17 . C18 . H181 . 128.0 no
C3 . C19 . H193 . 110.2 no
C3 . C19 . H192 . 108.7 no
H193 . C19 . H192 . 108.8 no
C3 . C19 . H191 . 110.9 no
H193 . C19 . H191 . 109.3 no
H192 . C19 . H191 . 108.9 no
C3 . C20 . H201 . 110.6 no
C3 . C20 . H202 . 110.2 no
H201 . C20 . H202 . 109.6 no
C3 . C20 . H203 . 109.2 no
H201 . C20 . H203 . 108.1 no
H202 . C20 . H203 . 109.1 no
Al1 . O21 . C22 . 138.21(17) yes
O21 . C22 . C23 . 121.8(2) yes
O21 . C22 . C27 . 119.5(2) yes
C23 . C22 . C27 . 118.7(2) yes
C22 . C23 . C24 . 117.8(2) yes
C22 . C23 . C33 . 123.5(2) yes
C24 . C23 . C33 . 118.7(2) yes
C23 . C24 . C25 . 123.5(3) yes
C23 . C24 . H241 . 118.6 no
C25 . C24 . H241 . 117.9 no
C24 . C25 . C26 . 117.1(3) yes
C24 . C25 . C32 . 121.8(3) yes
C26 . C25 . C32 . 121.0(3) yes
C25 . C26 . C27 . 122.9(3) yes
C25 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 118.3 no
C22 . C27 . C26 . 118.0(2) yes
C22 . C27 . C28 . 122.2(2) yes
C26 . C27 . C28 . 119.7(2) yes
C27 . C28 . C29 . 108.5(2) yes
C27 . C28 . C30 . 111.6(2) yes
C29 . C28 . C30 . 106.4(2) yes
C27 . C28 . C31 . 112.6(2) yes
C29 . C28 . C31 . 110.8(2) yes
C30 . C28 . C31 . 106.8(2) yes
C28 . C29 . H293 . 109.5 no
C28 . C29 . H292 . 109.8 no
H293 . C29 . H292 . 109.3 no
C28 . C29 . H291 . 110.2 no
H293 . C29 . H291 . 108.6 no
H292 . C29 . H291 . 109.4 no
C28 . C30 . H302 . 107.9 no
C28 . C30 . H301 . 109.9 no
H302 . C30 . H301 . 109.0 no
C28 . C30 . H303 . 109.7 no
H302 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 110.8 no
C28 . C31 . H311 . 108.9 no
C28 . C31 . H312 . 110.6 no
H311 . C31 . H312 . 109.2 no
C28 . C31 . H313 . 109.8 no
H311 . C31 . H313 . 109.4 no
H312 . C31 . H313 . 108.9 no
C25 . C32 . H322 . 110.5 no
C25 . C32 . H323 . 110.3 no
H322 . C32 . H323 . 107.3 no
C25 . C32 . H321 . 111.7 no
H322 . C32 . H321 . 108.2 no
H323 . C32 . H321 . 108.7 no
C23 . C33 . C34 . 109.7(2) yes
C23 . C33 . C35 . 111.3(2) yes
C34 . C33 . C35 . 111.4(2) yes
C23 . C33 . C36 . 111.0(2) yes
C34 . C33 . C36 . 107.0(2) yes
C35 . C33 . C36 . 106.2(3) yes
C33 . C34 . H341 . 109.4 no
C33 . C34 . H342 . 109.9 no
H341 . C34 . H342 . 109.0 no
C33 . C34 . H343 . 110.6 no
H341 . C34 . H343 . 108.8 no
H342 . C34 . H343 . 109.2 no
C33 . C35 . H353 . 109.5 no
C33 . C35 . H352 . 111.0 no
H353 . C35 . H352 . 108.2 no
C33 . C35 . H351 . 111.9 no
H353 . C35 . H351 . 108.2 no
H352 . C35 . H351 . 107.9 no
C33 . C36 . H361 . 108.6 no
C33 . C36 . H362 . 111.0 no
H361 . C36 . H362 . 109.1 no
C33 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 108.7 no
H362 . C36 . H363 . 109.9 no
Al1 . O37 . C38 . 130.09(16) yes
O37 . C38 . C39 . 119.8(2) yes
O37 . C38 . C43 . 121.6(2) yes
C39 . C38 . C43 . 118.5(2) yes
C38 . C39 . C40 . 118.1(2) yes
C38 . C39 . C49 . 123.0(2) yes
C40 . C39 . C49 . 118.9(2) yes
C39 . C40 . C41 . 122.8(2) yes
C39 . C40 . H401 . 118.8 no
C41 . C40 . H401 . 118.4 no
C40 . C41 . C42 . 117.1(2) yes
C40 . C41 . C48 . 121.3(2) yes
C42 . C41 . C48 . 121.6(2) yes
C41 . C42 . C43 . 123.0(2) yes
C41 . C42 . H421 . 119.2 no
C43 . C42 . H421 . 117.8 no
C38 . C43 . C42 . 118.0(2) yes
C38 . C43 . C44 . 126.9(2) yes
C42 . C43 . C44 . 115.0(2) yes
C43 . C44 . C45 . 109.1(2) yes
C43 . C44 . C46 . 114.6(2) yes
C45 . C44 . C46 . 105.9(2) yes
C43 . C44 . C47 . 110.2(2) yes
C45 . C44 . C47 . 107.5(2) yes
C46 . C44 . C47 . 109.3(2) yes
C44 . C45 . H453 . 110.1 no
C44 . C45 . H452 . 110.1 no
H453 . C45 . H452 . 109.0 no
C44 . C45 . H451 . 110.0 no
H453 . C45 . H451 . 108.5 no
H452 . C45 . H451 . 109.2 no
C44 . C46 . H462 . 109.7 no
C44 . C46 . H463 . 110.7 no
H462 . C46 . H463 . 107.9 no
C44 . C46 . H461 . 111.1 no
H462 . C46 . H461 . 108.3 no
H463 . C46 . H461 . 109.1 no
C44 . C47 . H471 . 110.2 no
C44 . C47 . H472 . 110.4 no
H471 . C47 . H472 . 108.7 no
C44 . C47 . H473 . 110.4 no
H471 . C47 . H473 . 108.1 no
H472 . C47 . H473 . 109.0 no
C41 . C48 . H482 . 110.6 no
C41 . C48 . H483 . 109.9 no
H482 . C48 . H483 . 107.8 no
C41 . C48 . H481 . 111.1 no
H482 . C48 . H481 . 109.4 no
H483 . C48 . H481 . 108.1 no
C39 . C49 . C50 . 111.7(2) yes
C39 . C49 . C51 . 112.8(2) yes
C50 . C49 . C51 . 107.0(2) yes
C39 . C49 . C52 . 109.0(2) yes
C50 . C49 . C52 . 106.3(2) yes
C51 . C49 . C52 . 109.8(2) yes
C49 . C50 . H503 . 110.1 no
C49 . C50 . H502 . 110.6 no
H503 . C50 . H502 . 108.5 no
C49 . C50 . H501 . 110.7 no
H503 . C50 . H501 . 108.9 no
H502 . C50 . H501 . 107.8 no
C49 . C51 . H511 . 109.6 no
C49 . C51 . H512 . 110.7 no
H511 . C51 . H512 . 108.3 no
C49 . C51 . H513 . 110.9 no
H511 . C51 . H513 . 109.0 no
H512 . C51 . H513 . 108.3 no
C49 . C52 . H523 . 108.6 no
C49 . C52 . H522 . 110.3 no
H523 . C52 . H522 . 107.7 no
C49 . C52 . H521 . 111.2 no
H523 . C52 . H521 . 109.7 no
H522 . C52 . H521 . 109.3 no
Al1 . C53 . C54 . 124.85(19) yes
Al1 . C53 . H531 . 105.1 no
C54 . C53 . H531 . 105.9 no
Al1 . C53 . H532 . 105.4 no
C54 . C53 . H532 . 106.9 no
H531 . C53 . H532 . 107.8 no
C53 . C54 . C55 . 111.7(2) yes
C53 . C54 . C56 . 111.3(2) yes
C55 . C54 . C56 . 109.2(2) yes
C53 . C54 . H541 . 109.1 no
C55 . C54 . H541 . 107.4 no
C56 . C54 . H541 . 108.0 no
C54 . C55 . H551 . 110.7 no
C54 . C55 . H552 . 109.8 no
H551 . C55 . H552 . 109.0 no
C54 . C55 . H553 . 109.8 no
H551 . C55 . H553 . 108.8 no
H552 . C55 . H553 . 108.6 no
C54 . C56 . H563 . 110.6 no
C54 . C56 . H561 . 110.0 no
H563 . C56 . H561 . 109.0 no
C54 . C56 . H562 . 111.0 no
H563 . C56 . H562 . 108.6 no
H561 . C56 . H562 . 107.7 no
O58 . Al57 . O74 . 108.70(10) yes
O58 . Al57 . O93 . 104.28(9) yes
O74 . Al57 . O93 . 106.92(10) yes
O58 . Al57 . C109 . 112.58(12) yes
O74 . Al57 . C109 . 116.01(14) yes
O93 . Al57 . C109 . 107.54(14) yes
Al57 . O58 . C59 . 135.18(17) yes
O58 . C59 . C60 . 119.8(2) yes
O58 . C59 . C64 . 121.3(2) yes
C60 . C59 . C64 . 118.8(2) yes
C59 . C60 . C61 . 117.4(2) yes
C59 . C60 . C70 . 123.0(2) yes
C61 . C60 . C70 . 119.6(2) yes
C60 . C61 . C62 . 122.8(3) yes
C60 . C61 . H611 . 118.9 no
C62 . C61 . H611 . 118.3 no
C61 . C62 . C63 . 117.5(3) yes
C61 . C62 . C69 . 121.0(3) yes
C63 . C62 . C69 . 121.5(3) yes
C62 . C63 . C64 . 122.6(3) yes
C62 . C63 . H631 . 118.3 no
C64 . C63 . H631 . 119.1 no
C59 . C64 . C63 . 117.6(3) yes
C59 . C64 . C65 . 124.7(2) yes
C63 . C64 . C65 . 117.7(2) yes
C64 . C65 . C66 . 112.7(3) yes
C64 . C65 . C67 . 110.1(3) yes
C66 . C65 . C67 . 106.4(3) yes
C64 . C65 . C68 . 109.8(3) yes
C66 . C65 . C68 . 110.0(3) yes
C67 . C65 . C68 . 107.6(4) yes
C65 . C66 . H663 . 110.2 no
C65 . C66 . H661 . 109.6 no
H663 . C66 . H661 . 107.6 no
C65 . C66 . H662 . 111.5 no
H663 . C66 . H662 . 108.7 no
H661 . C66 . H662 . 109.0 no
C65 . C67 . H672 . 108.7 no
C65 . C67 . H673 . 111.4 no
H672 . C67 . H673 . 109.5 no
C65 . C67 . H671 . 109.4 no
H672 . C67 . H671 . 108.7 no
H673 . C67 . H671 . 109.1 no
C65 . C68 . H681 . 108.9 no
C65 . C68 . H683 . 109.4 no
H681 . C68 . H683 . 110.0 no
C65 . C68 . H682 . 109.6 no
H681 . C68 . H682 . 109.3 no
H683 . C68 . H682 . 109.5 no
C62 . C69 . H692 . 110.0 no
C62 . C69 . H693 . 110.9 no
H692 . C69 . H693 . 108.4 no
C62 . C69 . H691 . 110.9 no
H692 . C69 . H691 . 108.1 no
H693 . C69 . H691 . 108.5 no
C60 . C70 . C71 . 109.2(2) yes
C60 . C70 . C72 . 112.1(2) yes
C71 . C70 . C72 . 110.5(3) yes
C60 . C70 . C73 . 111.6(2) yes
C71 . C70 . C73 . 106.4(3) yes
C72 . C70 . C73 . 106.9(3) yes
C70 . C71 . H711 . 108.5 no
C70 . C71 . H712 . 109.8 no
H711 . C71 . H712 . 109.3 no
C70 . C71 . H713 . 110.6 no
H711 . C71 . H713 . 109.0 no
H712 . C71 . H713 . 109.6 no
C70 . C72 . H723 . 108.6 no
C70 . C72 . H722 . 110.3 no
H723 . C72 . H722 . 107.9 no
C70 . C72 . H721 . 111.4 no
H723 . C72 . H721 . 109.1 no
H722 . C72 . H721 . 109.5 no
C70 . C73 . H733 . 110.1 no
C70 . C73 . H732 . 110.7 no
H733 . C73 . H732 . 108.2 no
C70 . C73 . H731 . 110.5 no
H733 . C73 . H731 . 108.3 no
H732 . C73 . H731 . 109.1 no
Al57 . O74 . C75 . 153.3(2) yes
O74 . C75 . C76 . 105.1(2) yes
O74 . C75 . C91 . 111.1(3) yes
C76 . C75 . C91 . 111.3(3) yes
O74 . C75 . C92 . 109.3(2) yes
C76 . C75 . C92 . 110.1(3) yes
C91 . C75 . C92 . 109.8(3) yes
C75 . C76 . N77 . 115.4(2) yes
C75 . C76 . H761 . 108.3 no
N77 . C76 . H761 . 107.8 no
C75 . C76 . H762 . 109.2 no
N77 . C76 . H762 . 107.5 no
H761 . C76 . H762 . 108.4 no
C76 . N77 . C78 . 125.7(2) yes
C76 . N77 . C90 . 125.8(2) yes
C78 . N77 . C90 . 108.5(2) yes
N77 . C78 . N79 . 108.7(2) yes
N77 . C78 . H781 . 125.9 no
N79 . C78 . H781 . 125.4 no
C78 . N79 . C80 . 124.2(2) yes
C78 . N79 . C89 . 108.5(2) yes
C80 . N79 . C89 . 127.2(2) yes
N79 . C80 . C81 . 117.5(2) yes
N79 . C80 . C87 . 119.0(2) yes
C81 . C80 . C87 . 123.5(3) yes
C80 . C81 . C82 . 121.4(3) yes
C80 . C81 . C83 . 117.3(3) yes
C82 . C81 . C83 . 121.2(3) yes
C81 . C82 . H821 . 110.0 no
C81 . C82 . H822 . 110.2 no
H821 . C82 . H822 . 109.5 no
C81 . C82 . H823 . 109.6 no
H821 . C82 . H823 . 109.2 no
H822 . C82 . H823 . 108.3 no
C81 . C83 . C84 . 121.6(3) yes
C81 . C83 . H831 . 118.9 no
C84 . C83 . H831 . 119.4 no
C83 . C84 . C85 . 120.6(3) yes
C83 . C84 . C86 . 118.7(3) yes
C85 . C84 . C86 . 120.7(3) yes
C84 . C85 . H853 . 110.0 no
C84 . C85 . H852 . 110.5 no
H853 . C85 . H852 . 108.8 no
C84 . C85 . H851 . 110.8 no
H853 . C85 . H851 . 108.2 no
H852 . C85 . H851 . 108.5 no
C84 . C86 . C87 . 121.8(3) yes
C84 . C86 . H861 . 119.4 no
C87 . C86 . H861 . 118.8 no
C86 . C87 . C80 . 117.0(3) yes
C86 . C87 . C88 . 120.9(3) yes
C80 . C87 . C88 . 122.1(3) yes
C87 . C88 . H881 . 111.0 no
C87 . C88 . H882 . 110.5 no
H881 . C88 . H882 . 108.6 no
C87 . C88 . H883 . 110.2 no
H881 . C88 . H883 . 108.6 no
H882 . C88 . H883 . 107.8 no
N79 . C89 . C90 . 106.7(2) yes
N79 . C89 . H891 . 125.3 no
C90 . C89 . H891 . 128.0 no
N77 . C90 . C89 . 107.6(3) yes
N77 . C90 . H901 . 125.2 no
C89 . C90 . H901 . 127.2 no
C75 . C91 . H911 . 109.9 no
C75 . C91 . H912 . 109.9 no
H911 . C91 . H912 . 109.3 no
C75 . C91 . H913 . 108.8 no
H911 . C91 . H913 . 109.3 no
H912 . C91 . H913 . 109.6 no
C75 . C92 . H923 . 110.7 no
C75 . C92 . H922 . 109.3 no
H923 . C92 . H922 . 108.7 no
C75 . C92 . H921 . 109.6 no
H923 . C92 . H921 . 109.0 no
H922 . C92 . H921 . 109.4 no
Al57 . O93 . C94 . 130.06(17) yes
O93 . C94 . C95 . 121.4(2) yes
O93 . C94 . C103 . 119.4(2) yes
C95 . C94 . C103 . 119.2(2) yes
C94 . C95 . C96 . 125.2(2) yes
C94 . C95 . C100 . 117.6(3) yes
C96 . C95 . C100 . 117.2(2) yes
C95 . C96 . C97 . 109.7(2) yes
C95 . C96 . C98 . 110.4(2) yes
C97 . C96 . C98 . 107.8(2) yes
C95 . C96 . C99 . 113.1(2) yes
C97 . C96 . C99 . 109.7(2) yes
C98 . C96 . C99 . 106.0(2) yes
C96 . C97 . H971 . 110.4 no
C96 . C97 . H972 . 109.7 no
H971 . C97 . H972 . 108.9 no
C96 . C97 . H973 . 110.9 no
H971 . C97 . H973 . 108.5 no
H972 . C97 . H973 . 108.5 no
C96 . C98 . H983 . 108.5 no
C96 . C98 . H982 . 109.9 no
H983 . C98 . H982 . 109.1 no
C96 . C98 . H981 . 110.2 no
H983 . C98 . H981 . 108.9 no
H982 . C98 . H981 . 110.2 no
C96 . C99 . H991 . 108.9 no
C96 . C99 . H992 . 111.3 no
H991 . C99 . H992 . 109.2 no
C96 . C99 . H993 . 109.8 no
H991 . C99 . H993 . 108.3 no
H992 . C99 . H993 . 109.2 no
C95 . C100 . C101 . 122.9(3) yes
C95 . C100 . H1001 . 118.6 no
C101 . C100 . H1001 . 118.5 no
C100 . C101 . C102 . 117.9(3) yes
C100 . C101 . C108 . 121.8(3) yes
C102 . C101 . C108 . 120.3(3) yes
C101 . C102 . C103 . 122.6(3) yes
C101 . C102 . H1021 . 119.0 no
C103 . C102 . H1021 . 118.4 no
C94 . C103 . C102 . 117.8(2) yes
C94 . C103 . C104 . 122.5(2) yes
C102 . C103 . C104 . 119.6(2) yes
C103 . C104 . C105 . 108.8(2) yes
C103 . C104 . C106 . 113.3(2) yes
C105 . C104 . C106 . 109.2(2) yes
C103 . C104 . C107 . 111.8(2) yes
C105 . C104 . C107 . 106.2(2) yes
C106 . C104 . C107 . 107.2(2) yes
C104 . C105 . H1053 . 109.8 no
C104 . C105 . H1052 . 110.2 no
H1053 . C105 . H1052 . 109.2 no
C104 . C105 . H1051 . 109.7 no
H1053 . C105 . H1051 . 108.7 no
H1052 . C105 . H1051 . 109.2 no
C104 . C106 . H1062 . 109.2 no
C104 . C106 . H1063 . 110.3 no
H1062 . C106 . H1063 . 109.3 no
C104 . C106 . H1061 . 109.4 no
H1062 . C106 . H1061 . 108.6 no
H1063 . C106 . H1061 . 109.8 no
C104 . C107 . H1071 . 108.0 no
C104 . C107 . H1072 . 110.9 no
H1071 . C107 . H1072 . 109.3 no
C104 . C107 . H1073 . 109.5 no
H1071 . C107 . H1073 . 109.2 no
H1072 . C107 . H1073 . 109.8 no
C101 . C108 . H1082 . 112.1 no
C101 . C108 . H1083 . 110.3 no
H1082 . C108 . H1083 . 107.1 no
C101 . C108 . H1081 . 110.8 no
H1082 . C108 . H1081 . 109.3 no
H1083 . C108 . H1081 . 107.0 no
Al57 . C109 . C110 . 121.6(2) yes
Al57 . C109 . H1091 . 106.9 no
C110 . C109 . H1091 . 107.0 no
Al57 . C109 . H1092 . 105.9 no
C110 . C109 . H1092 . 107.0 no
H1091 . C109 . H1092 . 107.8 no
C109 . C110 . C111 . 111.5(3) yes
C109 . C110 . C112 . 111.1(3) yes
C111 . C110 . C112 . 109.3(4) yes
C109 . C110 . H1101 . 109.0 no
C111 . C110 . H1101 . 107.3 no
C112 . C110 . H1101 . 108.6 no
C110 . C111 . H1111 . 109.5 no
C110 . C111 . H1113 . 110.6 no
H1111 . C111 . H1113 . 108.8 no
C110 . C111 . H1112 . 109.0 no
H1111 . C111 . H1112 . 108.9 no
H1113 . C111 . H1112 . 109.9 no
C110 . C112 . H1121 . 109.8 no
C110 . C112 . H1122 . 109.3 no
H1121 . C112 . H1122 . 109.3 no
C110 . C112 . H1123 . 109.4 no
H1121 . C112 . H1123 . 109.4 no
H1122 . C112 . H1123 . 109.5 no
C114 . C113 . C118 . 120.2(4) yes
C114 . C113 . H1131 . 120.1 no
C118 . C113 . H1131 . 119.7 no
C113 . C114 . C115 . 120.3(4) yes
C113 . C114 . H1141 . 119.6 no
C115 . C114 . H1141 . 120.1 no
C114 . C115 . C116 . 120.3(4) yes
C114 . C115 . H1151 . 119.9 no
C116 . C115 . H1151 . 119.8 no
C115 . C116 . C117 . 119.5(4) yes
C115 . C116 . H1161 . 120.5 no
C117 . C116 . H1161 . 120.0 no
C116 . C117 . C118 . 119.8(4) yes
C116 . C117 . H1171 . 119.7 no
C118 . C117 . H1171 . 120.5 no
C117 . C118 . C113 . 119.9(4) yes
C117 . C118 . H1181 . 120.1 no
C113 . C118 . H1181 . 120.0 no
C120 . C119 . C124 . 119.5(6) yes
C120 . C119 . H1191 . 120.7 no
C124 . C119 . H1191 . 119.8 no
C119 . C120 . C121 . 120.5(5) yes
C119 . C120 . H1201 . 119.9 no
C121 . C120 . H1201 . 119.6 no
C120 . C121 . C122 . 119.7(5) yes
C120 . C121 . H1211 . 120.0 no
C122 . C121 . H1211 . 120.2 no
C121 . C122 . C123 . 120.7(5) yes
C121 . C122 . H1221 . 119.9 no
C123 . C122 . H1221 . 119.4 no
C122 . C123 . C124 . 120.2(5) yes
C122 . C123 . H1231 . 120.1 no
C124 . C123 . H1231 . 119.7 no
C119 . C124 . C123 . 119.4(5) yes
C119 . C124 . H1241 . 119.9 no
C123 . C124 . H1241 . 120.7 no
C126 . C125 . C130 . 120.1(4) yes
C126 . C125 . H1251 . 119.4 no
C130 . C125 . H1251 . 120.5 no
C125 . C126 . C127 . 120.0(4) yes
C125 . C126 . H1261 . 120.1 no
C127 . C126 . H1261 . 119.9 no
C126 . C127 . C128 . 120.2(4) yes
C126 . C127 . H1271 . 120.0 no
C128 . C127 . H1271 . 119.8 no
C127 . C128 . C129 . 119.8(4) yes
C127 . C128 . H1281 . 120.5 no
C129 . C128 . H1281 . 119.7 no
C128 . C129 . C130 . 119.3(4) yes
C128 . C129 . H1291 . 120.0 no
C130 . C129 . H1291 . 120.7 no
C125 . C130 . C129 . 120.6(4) yes
C125 . C130 . H1301 . 120.1 no
C129 . C130 . H1301 . 119.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H42 . C38 . 133 0.97 2.58 3.324(5) yes
C29 . H292 . O21 . 124 0.97 2.38 3.029(5) yes
C31 . H312 . O37 . 168 0.97 2.46 3.419(5) yes
C34 . H342 . O2 . 151 0.96 2.48 3.357(5) yes
C51 . H513 . O21 . 177 0.96 2.44 3.402(5) yes
C52 . H521 . O37 . 125 0.97 2.38 3.039(5) yes
C66 . H662 . O58 . 120 0.96 2.27 2.880(5) yes
C71 . H713 . O58 . 125 0.96 2.36 3.019(5) yes
C72 . H721 . O93 . 171 0.97 2.40 3.362(5) yes
C76 . H762 . C59 . 130 0.97 2.51 3.217(5) yes
C76 . H762 . C64 . 161 0.97 2.57 3.501(5) yes
C97 . H972 . O74 . 151 0.97 2.50 3.383(5) yes
C99 . H992 . O74 . 150 0.97 2.55 3.421(5) yes
C105 . H1052 . O93 . 124 0.97 2.43 3.072(5) yes
C106 . H1063 . O58 . 168 0.96 2.42 3.368(5) yes


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1850906'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.5882(11)
_cell_length_b                   9.9069(14)
_cell_length_c                   38.069(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.839(9)
_cell_angle_gamma                90
_cell_volume                     4329.6(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C48 Al1 O3 
# Dc =      1.00 Fooo =   1300.00 Mu =      0.81 M =    651.51
# Found Formula = C46 H67 Al1 N2 O3 
# Dc =      1.11 FOOO =   1576.00 Mu =      0.87 M =    723.03

_chemical_formula_sum            'C46 H67 Al N2 O3'
_chemical_formula_moiety         'C46 H67 Al N2 O3'
_chemical_compound_source        ?
_chemical_formula_weight         723.03


_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    6688
_cell_measurement_theta_min      3.2860
_cell_measurement_theta_max      26.8470

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.091
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_max          0.134

_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.087

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_oxdiff_exptl_absorpt_empirical_full_max 1.162
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            43344
_reflns_number_total             10813
_diffrn_reflns_av_R_equivalents  0.151
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10813 
# Theoretical number of reflections is about 24814 


_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         29.749
_diffrn_measured_fraction_theta_max 0.876

_diffrn_reflns_theta_full        26.467
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       52
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              52

_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      2.08

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.22
_refine_diff_density_max         1.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10796
_oxford_refine_ls_R_factor_ref   0.1717
_refine_ls_wR_factor_ref         0.1779
_refine_ls_goodness_of_fit_ref   1.0664
_refine_ls_shift/su_max          0.0001739
_refine_ls_shift/su_mean         0.0000190


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10796
_refine_ls_R_factor_all          0.1717
_refine_ls_wR_factor_all         0.1779

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5251
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_gt          0.1152


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 62.7 68.1 23.9 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Al1 Al 0.12425(11) 0.37790(14) 0.39225(3) 0.0254 1.0000 Uani . . . . . .
O2 O 0.1854(2) 0.5359(3) 0.38941(7) 0.0265 1.0000 Uani . . . . . .
C3 C 0.2663(3) 0.6167(5) 0.37843(11) 0.0259 1.0000 Uani . . . . . .
C4 C 0.2498(4) 0.6668(4) 0.34283(11) 0.0277 1.0000 Uani . . . . . .
C5 C 0.1293(4) 0.6644(5) 0.31943(12) 0.0321 1.0000 Uani . . . . . .
C6 C 0.1281(5) 0.7615(6) 0.28795(13) 0.0453 1.0000 Uani . . . . . .
H61 H 0.0506 0.7617 0.2744 0.0673 1.0000 Uiso R . . . . .
H63 H 0.1855 0.7335 0.2732 0.0677 1.0000 Uiso R . . . . .
H62 H 0.1473 0.8514 0.2962 0.0679 1.0000 Uiso R . . . . .
C7 C 0.0991(4) 0.5243(5) 0.30392(12) 0.0415 1.0000 Uani . . . . . .
H72 H 0.0217 0.5253 0.2900 0.0614 1.0000 Uiso R . . . . .
H71 H 0.1582 0.4976 0.2892 0.0616 1.0000 Uiso R . . . . .
H73 H 0.0990 0.4592 0.3227 0.0621 1.0000 Uiso R . . . . .
C8 C 0.0326(4) 0.7119(5) 0.34030(13) 0.0393 1.0000 Uani . . . . . .
H82 H -0.0423 0.7073 0.3252 0.0585 1.0000 Uiso R . . . . .
H83 H 0.0484 0.8038 0.3476 0.0590 1.0000 Uiso R . . . . .
H81 H 0.0307 0.6545 0.3612 0.0590 1.0000 Uiso R . . . . .
C9 C 0.3457(4) 0.7274(5) 0.33078(12) 0.0302 1.0000 Uani . . . . . .
C10 C 0.4510(4) 0.7502(5) 0.35153(12) 0.0318 1.0000 Uani . . . . . .
C11 C 0.4565(4) 0.7213(5) 0.38788(12) 0.0309 1.0000 Uani . . . . . .
C12 C 0.3652(4) 0.6601(5) 0.40190(11) 0.0279 1.0000 Uani . . . . . .
C13 C 0.3703(4) 0.6503(5) 0.44303(11) 0.0303 1.0000 Uani . . . . . .
C14 C 0.2583(4) 0.7114(5) 0.45375(11) 0.0379 1.0000 Uani . . . . . .
H142 H 0.2617 0.7102 0.4792 0.0571 1.0000 Uiso R . . . . .
H143 H 0.1901 0.6640 0.4441 0.0567 1.0000 Uiso R . . . . .
H141 H 0.2518 0.8053 0.4463 0.0571 1.0000 Uiso R . . . . .
C15 C 0.3862(4) 0.5050(5) 0.45638(12) 0.0364 1.0000 Uani . . . . . .
H152 H 0.3866 0.5051 0.4818 0.0539 1.0000 Uiso R . . . . .
H151 H 0.3221 0.4500 0.4457 0.0535 1.0000 Uiso R . . . . .
H153 H 0.4607 0.4703 0.4511 0.0535 1.0000 Uiso R . . . . .
C16 C 0.4723(4) 0.7342(5) 0.46218(12) 0.0382 1.0000 Uani . . . . . .
H161 H 0.4707 0.7298 0.4875 0.0580 1.0000 Uiso R . . . . .
H163 H 0.4645 0.8279 0.4547 0.0578 1.0000 Uiso R . . . . .
H162 H 0.5478 0.6985 0.4571 0.0574 1.0000 Uiso R . . . . .
H111 H 0.5254 0.7416 0.4027 0.0367 1.0000 Uiso R . . . . .
C17 C 0.5540(4) 0.8107(5) 0.33707(13) 0.0424 1.0000 Uani . . . . . .
H171 H 0.6245 0.7654 0.3455 0.0642 1.0000 Uiso R . . . . .
H172 H 0.5424 0.8076 0.3118 0.0646 1.0000 Uiso R . . . . .
H173 H 0.5625 0.9040 0.3441 0.0645 1.0000 Uiso R . . . . .
H91 H 0.3386 0.7548 0.3073 0.0368 1.0000 Uiso R . . . . .
O18 O 0.1454(3) 0.3093(3) 0.43449(7) 0.0286 1.0000 Uani . . . . . .
C19 C 0.1574(4) 0.1731(5) 0.44538(12) 0.0324 1.0000 Uani . . . . . .
C20 C 0.0750(4) 0.1449(5) 0.47254(12) 0.0397 1.0000 Uani . . . . . .
H202 H 0.0841 0.0517 0.4802 0.0589 1.0000 Uiso R . . . . .
H201 H -0.0055 0.1592 0.4619 0.0585 1.0000 Uiso R . . . . .
H203 H 0.0947 0.2042 0.4927 0.0589 1.0000 Uiso R . . . . .
C21 C 0.2840(4) 0.1478(5) 0.46135(12) 0.0382 1.0000 Uani . . . . . .
H212 H 0.2920 0.0544 0.4692 0.0572 1.0000 Uiso R . . . . .
H213 H 0.3367 0.1662 0.4443 0.0566 1.0000 Uiso R . . . . .
H211 H 0.3022 0.2071 0.4815 0.0571 1.0000 Uiso R . . . . .
C22 C 0.1208(4) 0.0813(5) 0.41339(11) 0.0320 1.0000 Uani . . . . . .
N23 N 0.1951(3) 0.1009(4) 0.38539(10) 0.0300 1.0000 Uani . . . . . .
C24 C 0.2082(4) 0.2234(5) 0.37012(11) 0.0266 1.0000 Uani . . . . . .
N25 N 0.2863(3) 0.1960(4) 0.34696(9) 0.0301 1.0000 Uani . . . . . .
C26 C 0.3188(5) 0.0617(5) 0.34861(13) 0.0395 1.0000 Uani . . . . . .
C27 C 0.2612(4) 0.0027(5) 0.37294(13) 0.0364 1.0000 Uani . . . . . .
H271 H 0.2657 -0.0888 0.3803 0.0439 1.0000 Uiso R . . . . .
H261 H 0.3721 0.0206 0.3357 0.0470 1.0000 Uiso R . . . . .
C28 C 0.3434(4) 0.2882(5) 0.32523(12) 0.0308 1.0000 Uani . . . . . .
C29 C 0.4408(4) 0.3593(5) 0.34115(12) 0.0317 1.0000 Uani . . . . . .
C30 C 0.5019(4) 0.4390(5) 0.31960(13) 0.0363 1.0000 Uani . . . . . .
C31 C 0.4669(4) 0.4451(5) 0.28316(13) 0.0372 1.0000 Uani . . . . . .
C32 C 0.5357(5) 0.5329(6) 0.26065(14) 0.0524 1.0000 Uani . . . . . .
H321 H 0.5347 0.4954 0.2374 0.0797 1.0000 Uiso R . . . . .
H322 H 0.6153 0.5422 0.2715 0.0790 1.0000 Uiso R . . . . .
H323 H 0.5024 0.6208 0.2583 0.0795 1.0000 Uiso R . . . . .
C33 C 0.3715(4) 0.3705(5) 0.26832(12) 0.0360 1.0000 Uani . . . . . .
C34 C 0.3077(4) 0.2898(5) 0.28857(12) 0.0336 1.0000 Uani . . . . . .
C35 C 0.2056(4) 0.2082(6) 0.27126(12) 0.0424 1.0000 Uani . . . . . .
H353 H 0.1994 0.2179 0.2461 0.0634 1.0000 Uiso R . . . . .
H351 H 0.2184 0.1140 0.2777 0.0632 1.0000 Uiso R . . . . .
H352 H 0.1349 0.2386 0.2793 0.0632 1.0000 Uiso R . . . . .
H331 H 0.3490 0.3739 0.2439 0.0429 1.0000 Uiso R . . . . .
H301 H 0.5683 0.4875 0.3299 0.0440 1.0000 Uiso R . . . . .
C36 C 0.4846(4) 0.3454(5) 0.38006(12) 0.0434 1.0000 Uani . . . . . .
H362 H 0.5527 0.4018 0.3868 0.0653 1.0000 Uiso R . . . . .
H363 H 0.5062 0.2521 0.3854 0.0655 1.0000 Uiso R . . . . .
H361 H 0.4209 0.3711 0.3932 0.0652 1.0000 Uiso R . . . . .
H221 H 0.0381 0.0979 0.4037 0.0382 1.0000 Uiso R . . . . .
H222 H 0.1283 -0.0134 0.4212 0.0392 1.0000 Uiso R . . . . .
O37 O -0.0254(2) 0.3889(3) 0.37564(7) 0.0280 1.0000 Uani . . . . . .
C38 C -0.1156(3) 0.3201(5) 0.38720(11) 0.0272 1.0000 Uani . . . . . .
C39 C -0.1619(4) 0.3622(5) 0.41803(11) 0.0322 1.0000 Uani . . . . . .
C40 C -0.1507(4) 0.5104(5) 0.43145(12) 0.0347 1.0000 Uani . . . . . .
C41 C -0.2241(4) 0.5344(6) 0.46133(14) 0.0502 1.0000 Uani . . . . . .
H412 H -0.2204 0.6299 0.4673 0.0762 1.0000 Uiso R . . . . .
H411 H -0.3059 0.5107 0.4538 0.0756 1.0000 Uiso R . . . . .
H413 H -0.1936 0.4829 0.4824 0.0762 1.0000 Uiso R . . . . .
C42 C -0.0262(4) 0.5554(6) 0.44435(14) 0.0473 1.0000 Uani . . . . . .
H422 H -0.0295 0.6429 0.4561 0.0712 1.0000 Uiso R . . . . .
H423 H 0.0181 0.5645 0.4245 0.0711 1.0000 Uiso R . . . . .
H421 H 0.0117 0.4900 0.4611 0.0711 1.0000 Uiso R . . . . .
C43 C -0.2019(5) 0.6026(6) 0.40023(14) 0.0489 1.0000 Uani . . . . . .
H433 H -0.1970 0.6960 0.4088 0.0743 1.0000 Uiso R . . . . .
H431 H -0.2837 0.5787 0.3928 0.0738 1.0000 Uiso R . . . . .
H432 H -0.1544 0.5922 0.3808 0.0738 1.0000 Uiso R . . . . .
C44 C -0.2314(4) 0.2715(5) 0.43347(12) 0.0364 1.0000 Uani . . . . . .
C45 C -0.2626(4) 0.1462(6) 0.41903(13) 0.0404 1.0000 Uani . . . . . .
C46 C -0.3322(5) 0.0452(6) 0.43770(15) 0.0593 1.0000 Uani . . . . . .
H461 H -0.3710 -0.0174 0.4210 0.0893 1.0000 Uiso R . . . . .
H462 H -0.3912 0.0908 0.4491 0.0893 1.0000 Uiso R . . . . .
H463 H -0.2823 -0.0041 0.4552 0.0894 1.0000 Uiso R . . . . .
C47 C -0.2358(4) 0.1212(6) 0.38512(12) 0.0411 1.0000 Uani . . . . . .
C48 C -0.1668(4) 0.2081(5) 0.36791(12) 0.0328 1.0000 Uani . . . . . .
C49 C -0.1596(4) 0.1898(5) 0.32794(12) 0.0366 1.0000 Uani . . . . . .
C50 C -0.2518(5) 0.0883(7) 0.31121(14) 0.0655 1.0000 Uani . . . . . .
H501 H -0.2533 0.0895 0.2858 0.0979 1.0000 Uiso R . . . . .
H503 H -0.3288 0.1121 0.3167 0.0976 1.0000 Uiso R . . . . .
H502 H -0.2314 -0.0011 0.3199 0.0979 1.0000 Uiso R . . . . .
C51 C -0.1891(5) 0.3258(6) 0.30952(12) 0.0488 1.0000 Uani . . . . . .
H512 H -0.1866 0.3138 0.2846 0.0730 1.0000 Uiso R . . . . .
H511 H -0.2678 0.3532 0.3132 0.0727 1.0000 Uiso R . . . . .
H513 H -0.1327 0.3927 0.3184 0.0728 1.0000 Uiso R . . . . .
C52 C -0.0403(4) 0.1418(6) 0.32048(12) 0.0457 1.0000 Uani . . . . . .
H522 H -0.0442 0.1241 0.2953 0.0691 1.0000 Uiso R . . . . .
H523 H -0.0182 0.0586 0.3330 0.0692 1.0000 Uiso R . . . . .
H521 H 0.0202 0.2081 0.3272 0.0688 1.0000 Uiso R . . . . .
H471 H -0.2654 0.0423 0.3735 0.0490 1.0000 Uiso R . . . . .
H441 H -0.2613 0.2960 0.4543 0.0443 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       225(16)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.7476(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 . O2 . 1.728(3) yes
Al1 . O18 . 1.732(3) yes
Al1 . C24 . 2.055(5) yes
Al1 . O37 . 1.766(3) yes
O2 . C3 . 1.342(5) yes
C3 . C4 . 1.432(6) yes
C3 . C12 . 1.420(6) yes
C4 . C5 . 1.550(6) yes
C4 . C9 . 1.395(6) yes
C5 . C6 . 1.535(6) yes
C5 . C7 . 1.531(7) yes
C5 . C8 . 1.533(6) yes
C6 . H61 . 0.972 no
C6 . H63 . 0.969 no
C6 . H62 . 0.961 no
C7 . H72 . 0.978 no
C7 . H71 . 0.977 no
C7 . H73 . 0.961 no
C8 . H82 . 0.974 no
C8 . H83 . 0.963 no
C8 . H81 . 0.982 no
C9 . C10 . 1.378(6) yes
C9 . H91 . 0.927 no
C10 . C11 . 1.406(6) yes
C10 . C17 . 1.506(6) yes
C11 . C12 . 1.389(6) yes
C11 . H111 . 0.934 no
C12 . C13 . 1.562(6) yes
C13 . C14 . 1.537(6) yes
C13 . C15 . 1.529(6) yes
C13 . C16 . 1.545(6) yes
C14 . H142 . 0.964 no
C14 . H143 . 0.948 no
C14 . H141 . 0.973 no
C15 . H152 . 0.966 no
C15 . H151 . 0.965 no
C15 . H153 . 0.976 no
C16 . H161 . 0.968 no
C16 . H163 . 0.971 no
C16 . H162 . 0.987 no
C17 . H171 . 0.949 no
C17 . H172 . 0.954 no
C17 . H173 . 0.963 no
O18 . C19 . 1.412(5) yes
C19 . C20 . 1.526(6) yes
C19 . C21 . 1.530(6) yes
C19 . C22 . 1.533(6) yes
C20 . H202 . 0.970 no
C20 . H201 . 0.975 no
C20 . H203 . 0.969 no
C21 . H212 . 0.972 no
C21 . H213 . 0.968 no
C21 . H211 . 0.966 no
C22 . N23 . 1.472(5) yes
C22 . H221 . 0.992 no
C22 . H222 . 0.984 no
N23 . C24 . 1.362(5) yes
N23 . C27 . 1.363(6) yes
C24 . N25 . 1.374(5) yes
N25 . C26 . 1.383(6) yes
N25 . C28 . 1.451(6) yes
C26 . C27 . 1.346(7) yes
C26 . H261 . 0.934 no
C27 . H271 . 0.948 no
C28 . C29 . 1.396(6) yes
C28 . C34 . 1.400(6) yes
C29 . C30 . 1.399(6) yes
C29 . C36 . 1.505(6) yes
C30 . C31 . 1.393(6) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.521(7) yes
C31 . C33 . 1.384(6) yes
C32 . H321 . 0.958 no
C32 . H322 . 0.961 no
C32 . H323 . 0.952 no
C33 . C34 . 1.391(6) yes
C33 . H331 . 0.930 no
C34 . C35 . 1.509(6) yes
C35 . H353 . 0.956 no
C35 . H351 . 0.972 no
C35 . H352 . 0.962 no
C36 . H362 . 0.972 no
C36 . H363 . 0.971 no
C36 . H361 . 0.980 no
O37 . C38 . 1.370(5) yes
C38 . C39 . 1.418(6) yes
C38 . C48 . 1.416(6) yes
C39 . C40 . 1.554(7) yes
C39 . C44 . 1.389(6) yes
C40 . C41 . 1.529(6) yes
C40 . C42 . 1.526(6) yes
C40 . C43 . 1.551(7) yes
C41 . H412 . 0.973 no
C41 . H411 . 0.981 no
C41 . H413 . 0.977 no
C42 . H422 . 0.979 no
C42 . H423 . 0.974 no
C42 . H421 . 0.971 no
C43 . H433 . 0.980 no
C43 . H431 . 0.981 no
C43 . H432 . 0.985 no
C44 . C45 . 1.386(7) yes
C44 . H441 . 0.941 no
C45 . C46 . 1.521(7) yes
C45 . C47 . 1.391(6) yes
C46 . H461 . 0.955 no
C46 . H462 . 0.971 no
C46 . H463 . 0.955 no
C47 . C48 . 1.397(6) yes
C47 . H471 . 0.940 no
C48 . C49 . 1.546(6) yes
C49 . C50 . 1.540(6) yes
C49 . C51 . 1.535(7) yes
C49 . C52 . 1.524(7) yes
C50 . H501 . 0.964 no
C50 . H503 . 0.973 no
C50 . H502 . 0.964 no
C51 . H512 . 0.962 no
C51 . H511 . 0.980 no
C51 . H513 . 0.960 no
C52 . H522 . 0.971 no
C52 . H523 . 0.968 no
C52 . H521 . 0.970 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Al1 . O18 . 113.98(15) yes
O2 . Al1 . C24 . 115.36(17) yes
O18 . Al1 . C24 . 94.20(16) yes
O2 . Al1 . O37 . 108.21(16) yes
O18 . Al1 . O37 . 111.37(15) yes
C24 . Al1 . O37 . 113.31(17) yes
Al1 . O2 . C3 . 150.4(3) yes
O2 . C3 . C4 . 119.5(4) yes
O2 . C3 . C12 . 121.5(4) yes
C4 . C3 . C12 . 118.9(4) yes
C3 . C4 . C5 . 122.2(4) yes
C3 . C4 . C9 . 116.8(4) yes
C5 . C4 . C9 . 120.9(4) yes
C4 . C5 . C6 . 110.6(4) yes
C4 . C5 . C7 . 112.1(4) yes
C6 . C5 . C7 . 106.8(4) yes
C4 . C5 . C8 . 111.2(4) yes
C6 . C5 . C8 . 106.4(4) yes
C7 . C5 . C8 . 109.4(4) yes
C5 . C6 . H61 . 108.9 no
C5 . C6 . H63 . 109.9 no
H61 . C6 . H63 . 110.6 no
C5 . C6 . H62 . 110.4 no
H61 . C6 . H62 . 109.1 no
H63 . C6 . H62 . 108.0 no
C5 . C7 . H72 . 110.2 no
C5 . C7 . H71 . 108.9 no
H72 . C7 . H71 . 110.8 no
C5 . C7 . H73 . 110.2 no
H72 . C7 . H73 . 108.3 no
H71 . C7 . H73 . 108.4 no
C5 . C8 . H82 . 109.6 no
C5 . C8 . H83 . 108.4 no
H82 . C8 . H83 . 109.5 no
C5 . C8 . H81 . 110.0 no
H82 . C8 . H81 . 109.6 no
H83 . C8 . H81 . 109.7 no
C4 . C9 . C10 . 124.4(4) yes
C4 . C9 . H91 . 118.2 no
C10 . C9 . H91 . 117.4 no
C9 . C10 . C11 . 116.7(4) yes
C9 . C10 . C17 . 122.7(4) yes
C11 . C10 . C17 . 120.6(4) yes
C10 . C11 . C12 . 122.2(4) yes
C10 . C11 . H111 . 118.1 no
C12 . C11 . H111 . 119.7 no
C3 . C12 . C11 . 118.8(4) yes
C3 . C12 . C13 . 121.9(4) yes
C11 . C12 . C13 . 119.1(4) yes
C12 . C13 . C14 . 108.9(3) yes
C12 . C13 . C15 . 112.2(4) yes
C14 . C13 . C15 . 110.5(4) yes
C12 . C13 . C16 . 111.2(4) yes
C14 . C13 . C16 . 106.4(4) yes
C15 . C13 . C16 . 107.5(4) yes
C13 . C14 . H142 . 110.0 no
C13 . C14 . H143 . 113.0 no
H142 . C14 . H143 . 107.5 no
C13 . C14 . H141 . 109.5 no
H142 . C14 . H141 . 107.2 no
H143 . C14 . H141 . 109.5 no
C13 . C15 . H152 . 108.4 no
C13 . C15 . H151 . 110.0 no
H152 . C15 . H151 . 108.6 no
C13 . C15 . H153 . 109.4 no
H152 . C15 . H153 . 108.9 no
H151 . C15 . H153 . 111.5 no
C13 . C16 . H161 . 109.1 no
C13 . C16 . H163 . 110.0 no
H161 . C16 . H163 . 108.7 no
C13 . C16 . H162 . 110.9 no
H161 . C16 . H162 . 108.5 no
H163 . C16 . H162 . 109.6 no
C10 . C17 . H171 . 112.1 no
C10 . C17 . H172 . 110.2 no
H171 . C17 . H172 . 108.9 no
C10 . C17 . H173 . 109.7 no
H171 . C17 . H173 . 108.0 no
H172 . C17 . H173 . 107.8 no
Al1 . O18 . C19 . 130.0(3) yes
O18 . C19 . C20 . 109.2(4) yes
O18 . C19 . C21 . 108.9(4) yes
C20 . C19 . C21 . 110.8(4) yes
O18 . C19 . C22 . 109.2(4) yes
C20 . C19 . C22 . 107.4(4) yes
C21 . C19 . C22 . 111.4(4) yes
C19 . C20 . H202 . 109.1 no
C19 . C20 . H201 . 110.1 no
H202 . C20 . H201 . 108.7 no
C19 . C20 . H203 . 108.9 no
H202 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 110.4 no
C19 . C21 . H212 . 108.9 no
C19 . C21 . H213 . 111.2 no
H212 . C21 . H213 . 110.0 no
C19 . C21 . H211 . 108.1 no
H212 . C21 . H211 . 109.5 no
H213 . C21 . H211 . 109.1 no
C19 . C22 . N23 . 111.8(4) yes
C19 . C22 . H221 . 110.1 no
N23 . C22 . H221 . 109.9 no
C19 . C22 . H222 . 108.9 no
N23 . C22 . H222 . 107.9 no
H221 . C22 . H222 . 108.1 no
C22 . N23 . C24 . 122.5(4) yes
C22 . N23 . C27 . 124.7(4) yes
C24 . N23 . C27 . 112.7(4) yes
Al1 . C24 . N23 . 113.7(3) yes
Al1 . C24 . N25 . 143.1(3) yes
N23 . C24 . N25 . 102.7(4) yes
C24 . N25 . C26 . 111.1(4) yes
C24 . N25 . C28 . 129.3(4) yes
C26 . N25 . C28 . 119.3(4) yes
N25 . C26 . C27 . 106.9(4) yes
N25 . C26 . H261 . 126.2 no
C27 . C26 . H261 . 126.9 no
N23 . C27 . C26 . 106.5(4) yes
N23 . C27 . H271 . 126.2 no
C26 . C27 . H271 . 127.3 no
N25 . C28 . C29 . 118.3(4) yes
N25 . C28 . C34 . 118.6(4) yes
C29 . C28 . C34 . 122.6(4) yes
C28 . C29 . C30 . 118.3(4) yes
C28 . C29 . C36 . 121.7(4) yes
C30 . C29 . C36 . 119.9(4) yes
C29 . C30 . C31 . 120.4(5) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 118.8(5) yes
C30 . C31 . C33 . 119.4(5) yes
C32 . C31 . C33 . 121.8(4) yes
C31 . C32 . H321 . 110.9 no
C31 . C32 . H322 . 111.1 no
H321 . C32 . H322 . 108.8 no
C31 . C32 . H323 . 109.9 no
H321 . C32 . H323 . 108.3 no
H322 . C32 . H323 . 107.8 no
C31 . C33 . C34 . 122.4(4) yes
C31 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 118.5 no
C28 . C34 . C33 . 116.8(4) yes
C28 . C34 . C35 . 122.5(4) yes
C33 . C34 . C35 . 120.7(4) yes
C34 . C35 . H353 . 109.3 no
C34 . C35 . H351 . 108.7 no
H353 . C35 . H351 . 109.8 no
C34 . C35 . H352 . 110.2 no
H353 . C35 . H352 . 109.7 no
H351 . C35 . H352 . 109.1 no
C29 . C36 . H362 . 111.0 no
C29 . C36 . H363 . 109.7 no
H362 . C36 . H363 . 108.4 no
C29 . C36 . H361 . 107.6 no
H362 . C36 . H361 . 110.9 no
H363 . C36 . H361 . 109.2 no
Al1 . O37 . C38 . 127.5(3) yes
O37 . C38 . C39 . 120.7(4) yes
O37 . C38 . C48 . 120.5(4) yes
C39 . C38 . C48 . 118.8(4) yes
C38 . C39 . C40 . 121.7(4) yes
C38 . C39 . C44 . 117.8(4) yes
C40 . C39 . C44 . 119.9(4) yes
C39 . C40 . C41 . 111.2(4) yes
C39 . C40 . C42 . 114.4(4) yes
C41 . C40 . C42 . 108.2(4) yes
C39 . C40 . C43 . 107.4(4) yes
C41 . C40 . C43 . 106.6(4) yes
C42 . C40 . C43 . 108.7(4) yes
C40 . C41 . H412 . 108.3 no
C40 . C41 . H411 . 111.1 no
H412 . C41 . H411 . 108.1 no
C40 . C41 . H413 . 110.9 no
H412 . C41 . H413 . 108.4 no
H411 . C41 . H413 . 110.0 no
C40 . C42 . H422 . 108.1 no
C40 . C42 . H423 . 110.7 no
H422 . C42 . H423 . 109.3 no
C40 . C42 . H421 . 109.9 no
H422 . C42 . H421 . 109.3 no
H423 . C42 . H421 . 109.5 no
C40 . C43 . H433 . 107.5 no
C40 . C43 . H431 . 109.4 no
H433 . C43 . H431 . 109.5 no
C40 . C43 . H432 . 108.6 no
H433 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 112.1 no
C39 . C44 . C45 . 123.1(4) yes
C39 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 117.3 no
C44 . C45 . C46 . 122.1(5) yes
C44 . C45 . C47 . 116.6(5) yes
C46 . C45 . C47 . 121.1(5) yes
C45 . C46 . H461 . 110.4 no
C45 . C46 . H462 . 110.7 no
H461 . C46 . H462 . 107.6 no
C45 . C46 . H463 . 110.7 no
H461 . C46 . H463 . 108.6 no
H462 . C46 . H463 . 108.8 no
C45 . C47 . C48 . 122.7(5) yes
C45 . C47 . H471 . 118.2 no
C48 . C47 . H471 . 119.1 no
C38 . C48 . C47 . 117.8(4) yes
C38 . C48 . C49 . 121.8(4) yes
C47 . C48 . C49 . 120.0(4) yes
C48 . C49 . C50 . 110.8(4) yes
C48 . C49 . C51 . 108.0(4) yes
C50 . C49 . C51 . 106.6(4) yes
C48 . C49 . C52 . 113.1(4) yes
C50 . C49 . C52 . 108.4(5) yes
C51 . C49 . C52 . 109.8(4) yes
C49 . C50 . H501 . 108.8 no
C49 . C50 . H503 . 111.0 no
H501 . C50 . H503 . 108.8 no
C49 . C50 . H502 . 109.4 no
H501 . C50 . H502 . 109.0 no
H503 . C50 . H502 . 109.7 no
C49 . C51 . H512 . 108.0 no
C49 . C51 . H511 . 109.3 no
H512 . C51 . H511 . 109.2 no
C49 . C51 . H513 . 110.3 no
H512 . C51 . H513 . 108.9 no
H511 . C51 . H513 . 111.1 no
C49 . C52 . H522 . 108.6 no
C49 . C52 . H523 . 111.1 no
H522 . C52 . H523 . 107.8 no
C49 . C52 . H521 . 112.4 no
H522 . C52 . H521 . 108.4 no
H523 . C52 . H521 . 108.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . O2 . 125 0.98 2.28 2.961(7) yes
C14 . H143 . O2 . 121 0.95 2.43 3.028(7) yes
C15 . H151 . O18 . 165 0.97 2.47 3.407(7) yes
C42 . H423 . O2 . 158 0.97 2.52 3.439(7) yes
C43 . H432 . O37 . 123 0.98 2.53 3.172(7) yes
C51 . H513 . O37 . 124 0.96 2.36 3.004(7) yes
C52 . H521 . C24 . 137 0.97 2.54 3.322(7) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1836207'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   16.3437(11)
_cell_length_b                   9.6410(8)
_cell_length_c                   30.959(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4878.2(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21 '
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C48 H48 Al4 N8 O8 
# Dc =      1.32 Fooo =   2032.00 Mu =      1.57 M =    972.89
# Found Formula = C48 H78 Al2 N4 O2 
# Dc =      1.09 FOOO =   1744.00 Mu =      0.99 M =    797.14

_chemical_formula_sum            'C24 H39 Al N2 O'
_chemical_formula_moiety         'C24 H39 Al N2 O'
_chemical_compound_source        ?
_chemical_formula_weight         398.55


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    11734
_cell_measurement_theta_min      3.2290
_cell_measurement_theta_max      28.0900

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.128
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_max          0.267

_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.099

# Sheldrick geometric approximatio 0.98 0.99 
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            46949
_reflns_number_total             11928
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections without Friedels Law is 11928 
# Number of reflections with Friedels Law is 6464 
# Theoretical number of reflections is about 6843 


_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         29.573
_diffrn_measured_fraction_theta_max 0.927

_diffrn_reflns_theta_full        25.137
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_reflns_limit_h_min              0
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -42
_reflns_limit_l_max              38

_oxford_diffrn_Wilson_B_factor   2.50
_oxford_diffrn_Wilson_scale      0.19

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.06
_refine_diff_density_max         1.97


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11855
_oxford_refine_ls_R_factor_ref   0.1212
_refine_ls_wR_factor_ref         0.2342
_refine_ls_goodness_of_fit_ref   1.0011
_refine_ls_shift/su_max          0.0007992
_refine_ls_shift/su_mean         0.0000817


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11855
_refine_ls_R_factor_all          0.1212
_refine_ls_wR_factor_all         0.2342

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9123
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_gt          0.1918

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661?683 
_oxford_Hooft_y                  0.08(10) # for 3614 Friedel pairs 
_oxford_Bijvoet_difference       0.19(13) # for 3614 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.5(3) # for 5464 Friedel pairs 
_refine_ls_abs_structure_Flack   0.19(13)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 3614 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.155E+04 0.239E+04 0.126E+04 323. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Al1 Al 0.53826(8) 0.38651(14) 0.50002(6) 0.0227 1.0000 Uani . . . . . .
O2 O 0.5923(2) 0.4117(4) 0.54904(12) 0.0304 1.0000 Uani . . . . . .
C3 C 0.5645(3) 0.4770(6) 0.58645(17) 0.0326 1.0000 Uani . . . . . .
C4 C 0.5629(4) 0.6334(6) 0.5815(2) 0.0419 1.0000 Uani . . . . . .
H41 H 0.5414 0.6751 0.6073 0.0631 1.0000 Uiso R . . . . .
H42 H 0.5291 0.6579 0.5571 0.0631 1.0000 Uiso R . . . . .
H43 H 0.6175 0.6667 0.5764 0.0630 1.0000 Uiso R . . . . .
C5 C 0.6218(3) 0.4370(7) 0.62428(19) 0.0385 1.0000 Uani . . . . . .
H51 H 0.6183 0.3388 0.6296 0.0591 1.0000 Uiso R . . . . .
H52 H 0.6776 0.4605 0.6174 0.0589 1.0000 Uiso R . . . . .
H53 H 0.6051 0.4870 0.6500 0.0590 1.0000 Uiso R . . . . .
C6 C 0.4794(3) 0.4205(6) 0.59874(17) 0.0329 1.0000 Uani . . . . . .
N7 N 0.4159(2) 0.4560(5) 0.56723(14) 0.0275 1.0000 Uani . . . . . .
C8 C 0.4257(3) 0.4474(5) 0.52395(17) 0.0264 1.0000 Uani . . . . . .
N9 N 0.3529(2) 0.4888(5) 0.50732(15) 0.0285 1.0000 Uani . . . . . .
C10 C 0.2980(3) 0.5152(6) 0.53954(19) 0.0314 1.0000 Uani . . . . . .
C11 C 0.3378(3) 0.4996(6) 0.5775(2) 0.0324 1.0000 Uani . . . . . .
H111 H 0.3170 0.5155 0.6053 0.0411 1.0000 Uiso R . . . . .
H101 H 0.2435 0.5405 0.5357 0.0411 1.0000 Uiso R . . . . .
C12 C 0.3386(3) 0.5013(5) 0.46176(18) 0.0252 1.0000 Uani . . . . . .
C13 C 0.3465(3) 0.6294(5) 0.44270(18) 0.0299 1.0000 Uani . . . . . .
C14 C 0.3780(4) 0.7535(6) 0.4681(2) 0.0454 1.0000 Uani . . . . . .
H141 H 0.3863 0.8297 0.4484 0.0690 1.0000 Uiso R . . . . .
H142 H 0.3378 0.7790 0.4895 0.0689 1.0000 Uiso R . . . . .
H143 H 0.4288 0.7298 0.4818 0.0690 1.0000 Uiso R . . . . .
C15 C 0.3348(4) 0.6397(7) 0.3982(2) 0.0388 1.0000 Uani . . . . . .
C16 C 0.3122(3) 0.5278(7) 0.37368(18) 0.0380 1.0000 Uani . . . . . .
C17 C 0.3019(3) 0.3999(6) 0.39367(19) 0.0342 1.0000 Uani . . . . . .
C18 C 0.3142(3) 0.3859(5) 0.43843(19) 0.0314 1.0000 Uani . . . . . .
C19 C 0.2983(4) 0.2470(6) 0.4602(2) 0.0425 1.0000 Uani . . . . . .
H191 H 0.2752 0.2594 0.4884 0.0660 1.0000 Uiso R . . . . .
H193 H 0.2623 0.1922 0.4426 0.0663 1.0000 Uiso R . . . . .
H192 H 0.3501 0.1994 0.4632 0.0660 1.0000 Uiso R . . . . .
H171 H 0.2868 0.3232 0.3773 0.0413 1.0000 Uiso R . . . . .
C20 C 0.2998(5) 0.5422(9) 0.3254(2) 0.0577 1.0000 Uani . . . . . .
H201 H 0.3113 0.4548 0.3119 0.0840 1.0000 Uiso R . . . . .
H203 H 0.2439 0.5691 0.3196 0.0839 1.0000 Uiso R . . . . .
H202 H 0.3363 0.6122 0.3144 0.0841 1.0000 Uiso R . . . . .
H151 H 0.3431 0.7253 0.3848 0.0463 1.0000 Uiso R . . . . .
H62 H 0.4828 0.3197 0.6015 0.0413 1.0000 Uiso R . . . . .
H61 H 0.4641 0.4598 0.6265 0.0412 1.0000 Uiso R . . . . .
C21 C 0.5258(3) 0.1845(5) 0.48943(16) 0.0284 1.0000 Uani . . . . . .
C22 C 0.6006(3) 0.0929(6) 0.4965(2) 0.0345 1.0000 Uani . . . . . .
C23 C 0.5844(4) -0.0621(6) 0.4962(2) 0.0459 1.0000 Uani . . . . . .
H232 H 0.6353 -0.1114 0.4971 0.0709 1.0000 Uiso R . . . . .
H231 H 0.5558 -0.0874 0.4702 0.0712 1.0000 Uiso R . . . . .
H233 H 0.5520 -0.0861 0.5209 0.0710 1.0000 Uiso R . . . . .
C24 C 0.6690(5) 0.1251(8) 0.4645(4) 0.0779 1.0000 Uani . . . . . .
H242 H 0.7139 0.0626 0.4689 0.1200 1.0000 Uiso R . . . . .
H243 H 0.6494 0.1154 0.4353 0.1200 1.0000 Uiso R . . . . .
H241 H 0.6882 0.2185 0.4685 0.1200 1.0000 Uiso R . . . . .
H221 H 0.6207 0.1146 0.5258 0.0432 1.0000 Uiso R . . . . .
H212 H 0.5087 0.1728 0.4595 0.0340 1.0000 Uiso R . . . . .
H211 H 0.4825 0.1520 0.5089 0.0344 1.0000 Uiso R . . . . .
C25 C 0.5780(3) 0.5131(6) 0.45497(19) 0.0327 1.0000 Uani . . . . . .
C26 C 0.5436(3) 0.5027(6) 0.4081(2) 0.0330 1.0000 Uani . . . . . .
C27 C 0.5792(5) 0.3792(7) 0.3845(2) 0.0468 1.0000 Uani . . . . . .
H272 H 0.5566 0.3746 0.3556 0.0740 1.0000 Uiso R . . . . .
H271 H 0.5665 0.2945 0.3998 0.0739 1.0000 Uiso R . . . . .
H273 H 0.6377 0.3891 0.3826 0.0740 1.0000 Uiso R . . . . .
C28 C 0.5589(5) 0.6347(8) 0.3827(3) 0.0553 1.0000 Uani . . . . . .
H282 H 0.5428 0.6225 0.3532 0.0848 1.0000 Uiso R . . . . .
H283 H 0.6163 0.6561 0.3834 0.0849 1.0000 Uiso R . . . . .
H281 H 0.5287 0.7107 0.3952 0.0850 1.0000 Uiso R . . . . .
H261 H 0.4840 0.4896 0.4103 0.0393 1.0000 Uiso R . . . . .
H252 H 0.6365 0.4993 0.4529 0.0401 1.0000 Uiso R . . . . .
H251 H 0.5668 0.6066 0.4652 0.0404 1.0000 Uiso R . . . . .
Al29 Al 0.79841(8) 0.11526(15) 0.69922(6) 0.0262 1.0000 Uani . . . . . .
O30 O 0.8524(2) 0.0851(5) 0.65066(13) 0.0390 1.0000 Uani . . . . . .
C31 C 0.8235(3) 0.0242(6) 0.61208(18) 0.0313 1.0000 Uani . . . . . .
C32 C 0.7400(3) 0.0856(6) 0.59992(17) 0.0337 1.0000 Uani . . . . . .
N33 N 0.6755(3) 0.0516(5) 0.63162(14) 0.0302 1.0000 Uani . . . . . .
C34 C 0.6861(3) 0.0553(5) 0.67464(16) 0.0267 1.0000 Uani . . . . . .
N35 N 0.6122(2) 0.0157(4) 0.69097(14) 0.0251 1.0000 Uani . . . . . .
C36 C 0.5955(3) -0.0004(5) 0.73667(18) 0.0276 1.0000 Uani . . . . . .
C37 C 0.5726(4) 0.1145(6) 0.76086(19) 0.0344 1.0000 Uani . . . . . .
C38 C 0.5613(4) 0.0943(7) 0.8047(2) 0.0406 1.0000 Uani . . . . . .
C39 C 0.5709(4) -0.0332(7) 0.8240(2) 0.0410 1.0000 Uani . . . . . .
C40 C 0.5927(3) -0.1462(6) 0.79827(18) 0.0335 1.0000 Uani . . . . . .
C41 C 0.6075(3) -0.1318(6) 0.75444(18) 0.0316 1.0000 Uani . . . . . .
C42 C 0.6373(4) -0.2509(6) 0.7270(2) 0.0405 1.0000 Uani . . . . . .
H421 H 0.6323 -0.3365 0.7430 0.0629 1.0000 Uiso R . . . . .
H423 H 0.6044 -0.2566 0.7014 0.0629 1.0000 Uiso R . . . . .
H422 H 0.6933 -0.2362 0.7190 0.0631 1.0000 Uiso R . . . . .
H401 H 0.5968 -0.2341 0.8108 0.0411 1.0000 Uiso R . . . . .
C43 C 0.5594(5) -0.0507(9) 0.8725(2) 0.0556 1.0000 Uani . . . . . .
H433 H 0.5437 -0.1450 0.8786 0.0870 1.0000 Uiso R . . . . .
H431 H 0.5182 0.0119 0.8826 0.0869 1.0000 Uiso R . . . . .
H432 H 0.6102 -0.0291 0.8869 0.0870 1.0000 Uiso R . . . . .
H381 H 0.5466 0.1698 0.8215 0.0491 1.0000 Uiso R . . . . .
C44 C 0.5563(4) 0.2531(7) 0.7409(2) 0.0438 1.0000 Uani . . . . . .
H441 H 0.5356 0.3155 0.7626 0.0650 1.0000 Uiso R . . . . .
H442 H 0.5167 0.2426 0.7180 0.0651 1.0000 Uiso R . . . . .
H443 H 0.6067 0.2892 0.7292 0.0649 1.0000 Uiso R . . . . .
C45 C 0.5568(3) -0.0055(7) 0.65829(19) 0.0356 1.0000 Uani . . . . . .
C46 C 0.5971(3) 0.0124(7) 0.62129(19) 0.0356 1.0000 Uani . . . . . .
H461 H 0.5760 0.0030 0.5933 0.0439 1.0000 Uiso R . . . . .
H451 H 0.5023 -0.0273 0.6617 0.0433 1.0000 Uiso R . . . . .
H321 H 0.7236 0.0497 0.5719 0.0400 1.0000 Uiso R . . . . .
H322 H 0.7458 0.1862 0.5981 0.0398 1.0000 Uiso R . . . . .
C47 C 0.8819(4) 0.0637(8) 0.57611(19) 0.0437 1.0000 Uani . . . . . .
H473 H 0.8639 0.0241 0.5490 0.0660 1.0000 Uiso R . . . . .
H472 H 0.9357 0.0300 0.5830 0.0658 1.0000 Uiso R . . . . .
H471 H 0.8837 0.1634 0.5737 0.0660 1.0000 Uiso R . . . . .
C48 C 0.8198(5) -0.1323(7) 0.6168(3) 0.0530 1.0000 Uani . . . . . .
H481 H 0.8087 -0.1737 0.5891 0.0780 1.0000 Uiso R . . . . .
H482 H 0.8711 -0.1668 0.6279 0.0780 1.0000 Uiso R . . . . .
H483 H 0.7771 -0.1575 0.6367 0.0780 1.0000 Uiso R . . . . .
C49 C 0.8367(3) -0.0092(5) 0.74521(19) 0.0281 1.0000 Uani . . . . . .
C50 C 0.8019(3) 0.0007(6) 0.7906(2) 0.0321 1.0000 Uani . . . . . .
C51 C 0.8370(4) 0.1258(7) 0.8150(2) 0.0457 1.0000 Uani . . . . . .
H512 H 0.8182 0.1243 0.8444 0.0689 1.0000 Uiso R . . . . .
H511 H 0.8962 0.1210 0.8147 0.0689 1.0000 Uiso R . . . . .
H513 H 0.8193 0.2103 0.8011 0.0690 1.0000 Uiso R . . . . .
C52 C 0.8185(5) -0.1296(8) 0.8174(3) 0.0528 1.0000 Uani . . . . . .
H522 H 0.7913 -0.1215 0.8448 0.0788 1.0000 Uiso R . . . . .
H523 H 0.7986 -0.2097 0.8024 0.0789 1.0000 Uiso R . . . . .
H521 H 0.8762 -0.1391 0.8217 0.0789 1.0000 Uiso R . . . . .
H501 H 0.7429 0.0141 0.7886 0.0412 1.0000 Uiso R . . . . .
H492 H 0.8274 -0.1027 0.7353 0.0352 1.0000 Uiso R . . . . .
H491 H 0.8955 0.0070 0.7474 0.0350 1.0000 Uiso R . . . . .
C53 C 0.7865(3) 0.3190(5) 0.70924(17) 0.0296 1.0000 Uani . . . . . .
C54 C 0.8618(3) 0.4093(6) 0.7012(2) 0.0362 1.0000 Uani . . . . . .
C55 C 0.8439(4) 0.5659(6) 0.7022(2) 0.0426 1.0000 Uani . . . . . .
H552 H 0.8914 0.6165 0.6934 0.0658 1.0000 Uiso R . . . . .
H551 H 0.7992 0.5883 0.6831 0.0660 1.0000 Uiso R . . . . .
H553 H 0.8299 0.5919 0.7314 0.0659 1.0000 Uiso R . . . . .
C56 C 0.9284(4) 0.3781(8) 0.7345(4) 0.0675 1.0000 Uani . . . . . .
H562 H 0.9766 0.4301 0.7277 0.1020 1.0000 Uiso R . . . . .
H563 H 0.9409 0.2805 0.7344 0.1018 1.0000 Uiso R . . . . .
H561 H 0.9089 0.4046 0.7628 0.1020 1.0000 Uiso R . . . . .
H541 H 0.8844 0.3870 0.6722 0.0460 1.0000 Uiso R . . . . .
H532 H 0.7443 0.3523 0.6893 0.0373 1.0000 Uiso R . . . . .
H531 H 0.7688 0.3349 0.7389 0.0371 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.324(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 . O2 . 1.773(4) yes
Al1 . C8 . 2.068(5) yes
Al1 . C21 . 1.986(5) yes
Al1 . C25 . 1.964(6) yes
O2 . C3 . 1.394(6) yes
C3 . C4 . 1.517(8) yes
C3 . C5 . 1.549(7) yes
C3 . C6 . 1.541(8) yes
C4 . H41 . 0.963 no
C4 . H42 . 0.964 no
C4 . H43 . 0.960 no
C5 . H51 . 0.962 no
C5 . H52 . 0.963 no
C5 . H53 . 0.969 no
C6 . N7 . 1.465(6) yes
C6 . H62 . 0.977 no
C6 . H61 . 0.972 no
N7 . C8 . 1.352(6) yes
N7 . C11 . 1.381(6) yes
C8 . N9 . 1.357(6) yes
N9 . C10 . 1.366(6) yes
N9 . C12 . 1.435(7) yes
C10 . C11 . 1.352(8) yes
C10 . H101 . 0.931 no
C11 . H111 . 0.937 no
C12 . C13 . 1.375(7) yes
C12 . C18 . 1.384(7) yes
C13 . C14 . 1.522(8) yes
C13 . C15 . 1.396(8) yes
C14 . H141 . 0.965 no
C14 . H142 . 0.965 no
C14 . H143 . 0.960 no
C15 . C16 . 1.369(9) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.390(9) yes
C16 . C20 . 1.515(8) yes
C17 . C18 . 1.407(8) yes
C17 . H171 . 0.930 no
C18 . C19 . 1.521(8) yes
C19 . H191 . 0.960 no
C19 . H193 . 0.959 no
C19 . H192 . 0.967 no
C20 . H201 . 0.959 no
C20 . H203 . 0.967 no
C20 . H202 . 0.962 no
C21 . C22 . 1.525(7) yes
C21 . H212 . 0.974 no
C21 . H211 . 0.981 no
C22 . C23 . 1.518(8) yes
C22 . C24 . 1.524(10) yes
C22 . H221 . 0.988 no
C23 . H232 . 0.959 no
C23 . H231 . 0.962 no
C23 . H233 . 0.958 no
C24 . H242 . 0.959 no
C24 . H243 . 0.962 no
C24 . H241 . 0.963 no
C25 . C26 . 1.559(8) yes
C25 . H252 . 0.969 no
C25 . H251 . 0.974 no
C26 . C27 . 1.513(9) yes
C26 . C28 . 1.516(9) yes
C26 . H261 . 0.985 no
C27 . H272 . 0.969 no
C27 . H271 . 0.967 no
C27 . H273 . 0.962 no
C28 . H282 . 0.957 no
C28 . H283 . 0.961 no
C28 . H281 . 0.964 no
Al29 . O30 . 1.767(4) yes
Al29 . C34 . 2.070(5) yes
Al29 . C49 . 1.964(5) yes
Al29 . C53 . 1.998(5) yes
O30 . C31 . 1.412(7) yes
C31 . C32 . 1.534(7) yes
C31 . C47 . 1.515(8) yes
C31 . C48 . 1.518(9) yes
C32 . N33 . 1.478(6) yes
C32 . H321 . 0.971 no
C32 . H322 . 0.975 no
N33 . C34 . 1.344(6) yes
N33 . C46 . 1.374(7) yes
C34 . N35 . 1.363(6) yes
N35 . C36 . 1.449(7) yes
N35 . C45 . 1.374(7) yes
C36 . C37 . 1.388(8) yes
C36 . C41 . 1.395(7) yes
C37 . C38 . 1.382(8) yes
C37 . C44 . 1.496(8) yes
C38 . C39 . 1.376(10) yes
C38 . H381 . 0.926 no
C39 . C40 . 1.395(9) yes
C39 . C43 . 1.525(8) yes
C40 . C41 . 1.385(8) yes
C40 . H401 . 0.934 no
C41 . C42 . 1.509(8) yes
C42 . H421 . 0.965 no
C42 . H423 . 0.960 no
C42 . H422 . 0.958 no
C43 . H433 . 0.963 no
C43 . H431 . 0.957 no
C43 . H432 . 0.964 no
C44 . H441 . 0.964 no
C44 . H442 . 0.966 no
C44 . H443 . 0.965 no
C45 . C46 . 1.333(8) yes
C45 . H451 . 0.921 no
C46 . H461 . 0.936 no
C47 . H473 . 0.967 no
C47 . H472 . 0.962 no
C47 . H471 . 0.964 no
C48 . H481 . 0.964 no
C48 . H482 . 0.965 no
C48 . H483 . 0.961 no
C49 . C50 . 1.519(8) yes
C49 . H492 . 0.965 no
C49 . H491 . 0.975 no
C50 . C51 . 1.535(9) yes
C50 . C52 . 1.531(8) yes
C50 . H501 . 0.975 no
C51 . H512 . 0.960 no
C51 . H511 . 0.968 no
C51 . H513 . 0.966 no
C52 . H522 . 0.960 no
C52 . H523 . 0.959 no
C52 . H521 . 0.956 no
C53 . C54 . 1.528(7) yes
C53 . H532 . 0.979 no
C53 . H531 . 0.976 no
C54 . C55 . 1.538(7) yes
C54 . C56 . 1.530(10) yes
C54 . H541 . 0.994 no
C55 . H552 . 0.957 no
C55 . H551 . 0.964 no
C55 . H553 . 0.965 no
C56 . H562 . 0.956 no
C56 . H563 . 0.963 no
C56 . H561 . 0.967 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Al1 . C8 . 95.61(19) yes
O2 . Al1 . C21 . 109.1(2) yes
C8 . Al1 . C21 . 104.3(2) yes
O2 . Al1 . C25 . 111.0(2) yes
C8 . Al1 . C25 . 111.8(2) yes
C21 . Al1 . C25 . 121.8(2) yes
Al1 . O2 . C3 . 127.6(3) yes
O2 . C3 . C4 . 111.7(5) yes
O2 . C3 . C5 . 108.6(4) yes
C4 . C3 . C5 . 109.6(5) yes
O2 . C3 . C6 . 109.9(4) yes
C4 . C3 . C6 . 111.2(5) yes
C5 . C3 . C6 . 105.7(5) yes
C3 . C4 . H41 . 109.7 no
C3 . C4 . H42 . 109.4 no
H41 . C4 . H42 . 109.8 no
C3 . C4 . H43 . 109.5 no
H41 . C4 . H43 . 109.6 no
H42 . C4 . H43 . 108.8 no
C3 . C5 . H51 . 109.8 no
C3 . C5 . H52 . 110.2 no
H51 . C5 . H52 . 109.0 no
C3 . C5 . H53 . 109.0 no
H51 . C5 . H53 . 109.4 no
H52 . C5 . H53 . 109.4 no
C3 . C6 . N7 . 113.1(4) yes
C3 . C6 . H62 . 108.8 no
N7 . C6 . H62 . 109.3 no
C3 . C6 . H61 . 108.3 no
N7 . C6 . H61 . 108.3 no
H62 . C6 . H61 . 109.1 no
C6 . N7 . C8 . 124.1(4) yes
C6 . N7 . C11 . 124.9(4) yes
C8 . N7 . C11 . 110.9(4) yes
Al1 . C8 . N7 . 118.6(3) yes
Al1 . C8 . N9 . 136.7(4) yes
N7 . C8 . N9 . 104.7(4) yes
C8 . N9 . C10 . 110.7(4) yes
C8 . N9 . C12 . 122.8(4) yes
C10 . N9 . C12 . 126.5(4) yes
N9 . C10 . C11 . 107.3(4) yes
N9 . C10 . H101 . 125.8 no
C11 . C10 . H101 . 126.8 no
N7 . C11 . C10 . 106.2(5) yes
N7 . C11 . H111 . 126.7 no
C10 . C11 . H111 . 127.2 no
N9 . C12 . C13 . 118.8(5) yes
N9 . C12 . C18 . 119.5(5) yes
C13 . C12 . C18 . 121.6(5) yes
C12 . C13 . C14 . 121.1(5) yes
C12 . C13 . C15 . 118.4(5) yes
C14 . C13 . C15 . 120.1(6) yes
C13 . C14 . H141 . 108.6 no
C13 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.6 no
C13 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.9 no
H142 . C14 . H143 . 110.2 no
C13 . C15 . C16 . 121.9(6) yes
C13 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 119.4 no
C15 . C16 . C17 . 119.0(5) yes
C15 . C16 . C20 . 120.7(7) yes
C17 . C16 . C20 . 120.3(6) yes
C16 . C17 . C18 . 120.4(5) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C12 . 118.6(5) yes
C17 . C18 . C19 . 119.7(5) yes
C12 . C18 . C19 . 121.7(5) yes
C18 . C19 . H191 . 111.1 no
C18 . C19 . H193 . 109.9 no
H191 . C19 . H193 . 110.1 no
C18 . C19 . H192 . 108.1 no
H191 . C19 . H192 . 108.2 no
H193 . C19 . H192 . 109.3 no
C16 . C20 . H201 . 108.9 no
C16 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.9 no
C16 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 110.0 no
H203 . C20 . H202 . 109.4 no
Al1 . C21 . C22 . 117.5(4) yes
Al1 . C21 . H212 . 107.4 no
C22 . C21 . H212 . 107.4 no
Al1 . C21 . H211 . 106.6 no
C22 . C21 . H211 . 107.8 no
H212 . C21 . H211 . 110.0 no
C21 . C22 . C23 . 115.4(5) yes
C21 . C22 . C24 . 112.2(5) yes
C23 . C22 . C24 . 108.9(5) yes
C21 . C22 . H221 . 105.9 no
C23 . C22 . H221 . 105.8 no
C24 . C22 . H221 . 108.2 no
C22 . C23 . H232 . 109.7 no
C22 . C23 . H231 . 109.9 no
H232 . C23 . H231 . 108.8 no
C22 . C23 . H233 . 109.2 no
H232 . C23 . H233 . 109.6 no
H231 . C23 . H233 . 109.6 no
C22 . C24 . H242 . 109.9 no
C22 . C24 . H243 . 110.3 no
H242 . C24 . H243 . 109.1 no
C22 . C24 . H241 . 110.2 no
H242 . C24 . H241 . 108.6 no
H243 . C24 . H241 . 108.8 no
Al1 . C25 . C26 . 120.1(4) yes
Al1 . C25 . H252 . 106.8 no
C26 . C25 . H252 . 106.5 no
Al1 . C25 . H251 . 106.4 no
C26 . C25 . H251 . 107.2 no
H252 . C25 . H251 . 109.5 no
C25 . C26 . C27 . 111.2(5) yes
C25 . C26 . C28 . 111.6(5) yes
C27 . C26 . C28 . 110.3(6) yes
C25 . C26 . H261 . 107.5 no
C27 . C26 . H261 . 108.2 no
C28 . C26 . H261 . 107.9 no
C26 . C27 . H272 . 109.6 no
C26 . C27 . H271 . 110.1 no
H272 . C27 . H271 . 109.4 no
C26 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 109.1 no
C26 . C28 . H282 . 110.2 no
C26 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 108.4 no
C26 . C28 . H281 . 110.3 no
H282 . C28 . H281 . 109.5 no
H283 . C28 . H281 . 109.1 no
O30 . Al29 . C34 . 94.83(19) yes
O30 . Al29 . C49 . 110.9(2) yes
C34 . Al29 . C49 . 112.3(2) yes
O30 . Al29 . C53 . 110.0(2) yes
C34 . Al29 . C53 . 104.2(2) yes
C49 . Al29 . C53 . 121.3(2) yes
Al29 . O30 . C31 . 128.4(3) yes
O30 . C31 . C32 . 110.1(4) yes
O30 . C31 . C47 . 107.8(5) yes
C32 . C31 . C47 . 106.4(5) yes
O30 . C31 . C48 . 110.2(5) yes
C32 . C31 . C48 . 111.8(5) yes
C47 . C31 . C48 . 110.3(5) yes
C31 . C32 . N33 . 112.7(4) yes
C31 . C32 . H321 . 109.1 no
N33 . C32 . H321 . 108.5 no
C31 . C32 . H322 . 108.2 no
N33 . C32 . H322 . 109.1 no
H321 . C32 . H322 . 109.3 no
C32 . N33 . C34 . 124.1(4) yes
C32 . N33 . C46 . 124.9(5) yes
C34 . N33 . C46 . 111.0(4) yes
Al29 . C34 . N33 . 119.1(4) yes
Al29 . C34 . N35 . 136.7(4) yes
N33 . C34 . N35 . 104.3(4) yes
C34 . N35 . C36 . 124.0(4) yes
C34 . N35 . C45 . 110.7(4) yes
C36 . N35 . C45 . 125.3(4) yes
N35 . C36 . C37 . 119.4(5) yes
N35 . C36 . C41 . 117.1(5) yes
C37 . C36 . C41 . 123.4(5) yes
C36 . C37 . C38 . 116.9(5) yes
C36 . C37 . C44 . 122.6(5) yes
C38 . C37 . C44 . 120.4(5) yes
C37 . C38 . C39 . 122.4(6) yes
C37 . C38 . H381 . 118.3 no
C39 . C38 . H381 . 119.2 no
C38 . C39 . C40 . 118.7(6) yes
C38 . C39 . C43 . 120.9(6) yes
C40 . C39 . C43 . 120.5(6) yes
C39 . C40 . C41 . 121.6(5) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 119.1 no
C36 . C41 . C40 . 116.9(5) yes
C36 . C41 . C42 . 121.0(5) yes
C40 . C41 . C42 . 122.1(5) yes
C41 . C42 . H421 . 109.6 no
C41 . C42 . H423 . 109.1 no
H421 . C42 . H423 . 109.0 no
C41 . C42 . H422 . 110.0 no
H421 . C42 . H422 . 110.0 no
H423 . C42 . H422 . 109.1 no
C39 . C43 . H433 . 109.3 no
C39 . C43 . H431 . 109.7 no
H433 . C43 . H431 . 110.2 no
C39 . C43 . H432 . 109.0 no
H433 . C43 . H432 . 110.0 no
H431 . C43 . H432 . 108.6 no
C37 . C44 . H441 . 109.4 no
C37 . C44 . H442 . 109.2 no
H441 . C44 . H442 . 110.1 no
C37 . C44 . H443 . 109.0 no
H441 . C44 . H443 . 109.6 no
H442 . C44 . H443 . 109.5 no
N35 . C45 . C46 . 106.7(4) yes
N35 . C45 . H451 . 125.9 no
C46 . C45 . H451 . 127.4 no
N33 . C46 . C45 . 107.3(5) yes
N33 . C46 . H461 . 125.8 no
C45 . C46 . H461 . 126.9 no
C31 . C47 . H473 . 110.3 no
C31 . C47 . H472 . 109.2 no
H473 . C47 . H472 . 109.7 no
C31 . C47 . H471 . 109.0 no
H473 . C47 . H471 . 109.6 no
H472 . C47 . H471 . 109.0 no
C31 . C48 . H481 . 109.4 no
C31 . C48 . H482 . 110.0 no
H481 . C48 . H482 . 109.6 no
C31 . C48 . H483 . 110.0 no
H481 . C48 . H483 . 109.3 no
H482 . C48 . H483 . 108.6 no
Al29 . C49 . C50 . 120.8(4) yes
Al29 . C49 . H492 . 106.9 no
C50 . C49 . H492 . 107.1 no
Al29 . C49 . H491 . 105.5 no
C50 . C49 . H491 . 107.1 no
H492 . C49 . H491 . 109.1 no
C49 . C50 . C51 . 111.4(5) yes
C49 . C50 . C52 . 112.5(5) yes
C51 . C50 . C52 . 108.1(5) yes
C49 . C50 . H501 . 108.7 no
C51 . C50 . H501 . 107.3 no
C52 . C50 . H501 . 108.6 no
C50 . C51 . H512 . 109.6 no
C50 . C51 . H511 . 109.3 no
H512 . C51 . H511 . 109.2 no
C50 . C51 . H513 . 109.3 no
H512 . C51 . H513 . 109.8 no
H511 . C51 . H513 . 109.6 no
C50 . C52 . H522 . 109.2 no
C50 . C52 . H523 . 109.7 no
H522 . C52 . H523 . 109.7 no
C50 . C52 . H521 . 109.3 no
H522 . C52 . H521 . 109.9 no
H523 . C52 . H521 . 109.0 no
Al29 . C53 . C54 . 117.2(4) yes
Al29 . C53 . H532 . 107.1 no
C54 . C53 . H532 . 106.1 no
Al29 . C53 . H531 . 109.2 no
C54 . C53 . H531 . 107.6 no
H532 . C53 . H531 . 109.4 no
C53 . C54 . C55 . 113.8(5) yes
C53 . C54 . C56 . 110.6(5) yes
C55 . C54 . C56 . 108.4(5) yes
C53 . C54 . H541 . 108.8 no
C55 . C54 . H541 . 107.5 no
C56 . C54 . H541 . 107.5 no
C54 . C55 . H552 . 109.9 no
C54 . C55 . H551 . 110.6 no
H552 . C55 . H551 . 109.0 no
C54 . C55 . H553 . 108.6 no
H552 . C55 . H553 . 109.0 no
H551 . C55 . H553 . 109.7 no
C54 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 109.9 no
H562 . C56 . H563 . 109.7 no
C54 . C56 . H561 . 109.0 no
H562 . C56 . H561 . 109.4 no
H563 . C56 . H561 . 109.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H101 . O2 3_465 163 0.93 2.55 3.447(9) yes
C45 . H451 . O30 3_455 166 0.92 2.54 3.435(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 3 0 x .
5 1 -4 x .
5 1 4 x .
1 2 -3 x .
1 2 3 x .
1 4 1 x .
1 4 -1 x .
5 2 6 x .
5 2 -6 x .
1 3 1 x .
3 1 5 x .
1 3 -1 x .
1 3 2 x .
3 1 -5 x .
5 1 7 x .
1 2 -2 x .
1 2 2 x .
5 1 3 x .
1 5 4 x .
1 4 3 x .
1 4 0 x .
1 4 -3 x .
1 5 -4 x .
1 3 -2 x .
16 1 29 x .
16 0 29 x .
16 1 28 x .
16 0 28 x .
17 1 27 x .
4 7 35 x .
21 3 8 x .
1 2 1 x .
3 1 3 x .
3 1 2 x .
7 3 6 x .
3 1 -2 x .
5 2 3 x .
5 3 13 x .
1 1 7 x .
5 2 11 x .
5 1 -3 x .
5 2 4 x .
1 4 2 x .
5 1 2 x .
5 1 5 x .
1 4 -2 x .
5 1 -2 x .
5 1 -5 x .
1 1 -7 x .
3 2 7 x .
3 1 1 x .
3 1 -1 x .
3 2 4 x .
3 1 -1 x .
3 2 1 x .
3 1 -3 x .
1 2 4 x .
3 1 6 x .
5 1 -7 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
