# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mn1405
_database_code_depnum_ccdc_archive 'CCDC 2022416'
loop_
_audit_author_name
_audit_author_address
'Adrian C Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C72 H107 Al2 N4 O6, 0.313(H2 O)'
_chemical_formula_sum            'C72 H107.62 Al2 Cl N4 O6.31'
_chemical_formula_weight         1219.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H52 Al1 Cl1 N2 O2'
_chemical_oxdiff_usercomment     "Sophie's SQ2002"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4538(4)
_cell_length_b                   19.9792(4)
_cell_length_c                   28.2756(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8165.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10929
_cell_measurement_temperature    110.1(2)
_cell_measurement_theta_max      31.3450
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2644
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.3377
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.1485
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37091
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.227
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00  -45.00   0.7500  125.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1672  -77.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   88.25   0.7500  125.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  178.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   40.50   0.7500  125.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -37.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00  -69.50   0.7500  125.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1672  -77.0000    0.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0171529000
_diffrn_orient_matrix_UB_12      -0.0244000000
_diffrn_orient_matrix_UB_13      0.0159810000
_diffrn_orient_matrix_UB_21      0.0457087000
_diffrn_orient_matrix_UB_22      -0.0113634000
_diffrn_orient_matrix_UB_23      0.0041706000
_diffrn_orient_matrix_UB_31      0.0044309000
_diffrn_orient_matrix_UB_32      0.0231941000
_diffrn_orient_matrix_UB_33      0.0188889000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.636
_reflns_number_gt                18692
_reflns_number_total             22588
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 6207 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         22588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          
;
The difference map revealed the presence of 3 molecules of solvent.  
These are believed to be disordered dichloromethanes with each 
occupying at least 3 orientations.  All attempts to model
this solvent using a discrete atom model failed and so a solvent mask
was used to model this electron density.  We thank the referee 
for helpful comments about this solvent.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(1)
3.a Free rotating group:
 O7(H7A,H7B)
3.b Rotating group:
 O3(H3A,H3B)
3.c Ternary CH refined with riding coordinates:
 C16(H16), C21(H21), C52(H52), C57(H57)
3.d Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C22(H22), C24(H24), C26(H26), C39(H39), C41(H41),
 C43(H43), C58(H58), C60(H60), C62(H62)
3.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35182(6) 0.61291(4) 0.39298(2) 0.03629(16) Uani 1 1 d . . . . .
Al1 Al 0.39781(5) 0.42748(3) 0.31060(2) 0.01561(13) Uani 1 1 d . . . . .
Al2 Al 0.48026(4) 0.25582(3) 0.29615(2) 0.01483(12) Uani 1 1 d . . . . .
C1 C 0.57591(15) 0.48930(11) 0.31925(8) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.65919(16) 0.50826(12) 0.29533(9) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.73485(17) 0.52420(13) 0.32303(10) 0.0250(5) Uani 1 1 d . . . . .
H3 H 0.790010 0.536985 0.307152 0.030 Uiso 1 1 calc R U . . .
C4 C 0.73704(17) 0.52306(13) 0.37320(10) 0.0258(5) Uani 1 1 d . . . . .
C5 C 0.65589(17) 0.50459(13) 0.39502(9) 0.0252(5) Uani 1 1 d . . . . .
H5 H 0.653730 0.503300 0.428588 0.030 Uiso 1 1 calc R U . . .
C6 C 0.57657(16) 0.48768(12) 0.36947(9) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.49666(16) 0.46710(12) 0.39646(9) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.498822 0.473606 0.429727 0.026 Uiso 1 1 calc R U . . .
C8 C 0.66433(17) 0.50597(13) 0.24131(9) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.59244(18) 0.55202(13) 0.21911(9) 0.0254(5) Uani 1 1 d . . . . .
H9A H 0.530707 0.539597 0.230434 0.038 Uiso 1 1 calc R U . . .
H9B H 0.594721 0.547635 0.184606 0.038 Uiso 1 1 calc R U . . .
H9C H 0.605644 0.598462 0.227992 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6488(2) 0.43305(14) 0.22476(10) 0.0333(6) Uani 1 1 d . . . . .
H10A H 0.697027 0.404229 0.238098 0.050 Uiso 1 1 calc R U . . .
H10B H 0.651398 0.431122 0.190158 0.050 Uiso 1 1 calc R U . . .
H10C H 0.587970 0.417580 0.235551 0.050 Uiso 1 1 calc R U . . .
C11 C 0.75950(19) 0.52739(15) 0.22347(10) 0.0316(6) Uani 1 1 d . . . . .
H11A H 0.806927 0.498045 0.237026 0.047 Uiso 1 1 calc R U . . .
H11B H 0.771516 0.573728 0.233037 0.047 Uiso 1 1 calc R U . . .
H11C H 0.761174 0.524148 0.188899 0.047 Uiso 1 1 calc R U . . .
C12 C 0.82686(18) 0.53872(14) 0.39976(10) 0.0289(6) Uani 1 1 d . . . . .
C13 C 0.9037(2) 0.49270(17) 0.38295(14) 0.0448(8) Uani 1 1 d . . . . .
H13A H 0.888240 0.446302 0.390929 0.067 Uiso 1 1 calc R U . . .
H13B H 0.961871 0.505167 0.398454 0.067 Uiso 1 1 calc R U . . .
H13C H 0.910712 0.496926 0.348600 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8540(2) 0.61183(16) 0.39120(12) 0.0389(7) Uani 1 1 d . . . . .
H14A H 0.858206 0.620167 0.357115 0.058 Uiso 1 1 calc R U . . .
H14B H 0.914091 0.620761 0.405972 0.058 Uiso 1 1 calc R U . . .
H14C H 0.807101 0.641336 0.405043 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8145(2) 0.5279(2) 0.45337(12) 0.0471(9) Uani 1 1 d . . . . .
H15A H 0.771300 0.561256 0.465887 0.071 Uiso 1 1 calc R U . . .
H15B H 0.874505 0.532628 0.469196 0.071 Uiso 1 1 calc R U . . .
H15C H 0.789991 0.482891 0.459103 0.071 Uiso 1 1 calc R U . . .
C16 C 0.34420(15) 0.42422(12) 0.41041(8) 0.0185(4) Uani 1 1 d . . . . .
H16 H 0.298866 0.461956 0.408759 0.022 Uiso 1 1 calc R U . . .
C17 C 0.36681(19) 0.41168(14) 0.46236(8) 0.0258(5) Uani 1 1 d . . . . .
H17A H 0.392670 0.452931 0.476561 0.031 Uiso 1 1 calc R U . . .
H17B H 0.414032 0.375964 0.464861 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2793(2) 0.39070(16) 0.48953(9) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.295996 0.379796 0.522598 0.038 Uiso 1 1 calc R U . . .
H18B H 0.235089 0.428526 0.490130 0.038 Uiso 1 1 calc R U . . .
C19 C 0.23325(19) 0.33006(14) 0.46666(9) 0.0274(5) Uani 1 1 d . . . . .
H19A H 0.175513 0.319431 0.483936 0.033 Uiso 1 1 calc R U . . .
H19B H 0.274990 0.290942 0.469290 0.033 Uiso 1 1 calc R U . . .
C20 C 0.21058(17) 0.34229(13) 0.41453(8) 0.0223(5) Uani 1 1 d . . . . .
H20A H 0.184364 0.301127 0.400379 0.027 Uiso 1 1 calc R U . . .
H20B H 0.164003 0.378411 0.411750 0.027 Uiso 1 1 calc R U . . .
C21 C 0.29872(16) 0.36218(11) 0.38827(8) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.343441 0.324211 0.391133 0.022 Uiso 1 1 calc R U . . .
C22 C 0.21347(15) 0.36772(11) 0.31472(8) 0.0189(4) Uani 1 1 d . . . . .
H22 H 0.164442 0.346837 0.331538 0.023 Uiso 1 1 calc R U . . .
C23 C 0.19673(15) 0.38498(11) 0.26589(8) 0.0186(4) Uani 1 1 d . . . . .
C24 C 0.10729(16) 0.37164(11) 0.24837(9) 0.0199(4) Uani 1 1 d . . . . .
H24 H 0.062663 0.351917 0.268722 0.024 Uiso 1 1 calc R U . . .
C25 C 0.08303(16) 0.38657(11) 0.20235(9) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.15126(16) 0.41939(12) 0.17483(8) 0.0208(4) Uani 1 1 d . . . . .
H26 H 0.135361 0.431213 0.143315 0.025 Uiso 1 1 calc R U . . .
C27 C 0.23945(16) 0.43558(11) 0.19038(8) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.26493(15) 0.41489(11) 0.23701(8) 0.0174(4) Uani 1 1 d . . . . .
C29 C -0.01125(16) 0.37021(12) 0.18082(9) 0.0231(5) Uani 1 1 d . . . . .
C30 C -0.08129(18) 0.34823(14) 0.21852(11) 0.0308(6) Uani 1 1 d . . . . .
H30A H -0.061301 0.305722 0.232475 0.046 Uiso 1 1 calc R U . . .
H30B H -0.142233 0.342476 0.203886 0.046 Uiso 1 1 calc R U . . .
H30C H -0.085064 0.382447 0.243277 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0010(2) 0.31379(15) 0.14487(12) 0.0361(6) Uani 1 1 d . . . . .
H31A H 0.044735 0.327896 0.120339 0.054 Uiso 1 1 calc R U . . .
H31B H -0.058862 0.303410 0.130318 0.054 Uiso 1 1 calc R U . . .
H31C H 0.024906 0.273890 0.160890 0.054 Uiso 1 1 calc R U . . .
C32 C -0.05136(18) 0.43161(14) 0.15564(11) 0.0320(6) Uani 1 1 d . . . . .
H32A H -0.060736 0.467705 0.178611 0.048 Uiso 1 1 calc R U . . .
H32B H -0.110734 0.419816 0.141127 0.048 Uiso 1 1 calc R U . . .
H32C H -0.008254 0.446585 0.131062 0.048 Uiso 1 1 calc R U . . .
C33 C 0.30572(16) 0.47823(12) 0.16048(8) 0.0210(4) Uani 1 1 d . . . . .
C34 C 0.2608(2) 0.50021(17) 0.11356(10) 0.0333(6) Uani 1 1 d . . . . .
H34A H 0.246746 0.460615 0.094408 0.050 Uiso 1 1 calc R U . . .
H34B H 0.303639 0.529283 0.096237 0.050 Uiso 1 1 calc R U . . .
H34C H 0.203530 0.524696 0.120197 0.050 Uiso 1 1 calc R U . . .
C35 C 0.32965(18) 0.54296(12) 0.18808(10) 0.0257(5) Uani 1 1 d . . . . .
H35A H 0.272472 0.566719 0.196150 0.039 Uiso 1 1 calc R U . . .
H35B H 0.368721 0.571796 0.168405 0.039 Uiso 1 1 calc R U . . .
H35C H 0.362885 0.531294 0.217143 0.039 Uiso 1 1 calc R U . . .
C36 C 0.39559(18) 0.44051(13) 0.14868(9) 0.0265(5) Uani 1 1 d . . . . .
H36A H 0.424882 0.425272 0.178024 0.040 Uiso 1 1 calc R U . . .
H36B H 0.437884 0.470462 0.131768 0.040 Uiso 1 1 calc R U . . .
H36C H 0.381258 0.401765 0.128728 0.040 Uiso 1 1 calc R U . . .
C37 C 0.36680(16) 0.18994(11) 0.36510(8) 0.0171(4) Uani 1 1 d . . . . .
C38 C 0.36310(17) 0.16223(12) 0.41162(8) 0.0206(4) Uani 1 1 d . . . . .
C39 C 0.27831(19) 0.13986(13) 0.42771(8) 0.0251(5) Uani 1 1 d . . . . .
H39 H 0.275842 0.121641 0.458720 0.030 Uiso 1 1 calc R U . . .
C40 C 0.19530(18) 0.14198(12) 0.40173(9) 0.0236(5) Uani 1 1 d . . . . .
C41 C 0.20087(17) 0.16890(12) 0.35695(9) 0.0220(5) Uani 1 1 d . . . . .
H41 H 0.146726 0.170512 0.337943 0.026 Uiso 1 1 calc R U . . .
C42 C 0.28426(16) 0.19404(12) 0.33857(8) 0.0189(4) Uani 1 1 d . . . . .
C43 C 0.28378(16) 0.21783(11) 0.29033(8) 0.0183(4) Uani 1 1 d . . . . .
H43 H 0.227570 0.214588 0.273071 0.022 Uiso 1 1 calc R U . . .
C44 C 0.45016(18) 0.15781(13) 0.44237(8) 0.0234(5) Uani 1 1 d . . . . .
C45 C 0.4876(2) 0.22855(14) 0.45137(10) 0.0299(6) Uani 1 1 d . . . . .
H45A H 0.497734 0.251209 0.421075 0.045 Uiso 1 1 calc R U . . .
H45B H 0.546215 0.225664 0.468650 0.045 Uiso 1 1 calc R U . . .
H45C H 0.442667 0.253946 0.470139 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5233(2) 0.11413(14) 0.41811(9) 0.0286(5) Uani 1 1 d . . . . .
H46A H 0.497632 0.069539 0.412102 0.043 Uiso 1 1 calc R U . . .
H46B H 0.577671 0.110178 0.438650 0.043 Uiso 1 1 calc R U . . .
H46C H 0.541484 0.134742 0.388055 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4309(2) 0.1262(2) 0.49078(10) 0.0431(8) Uani 1 1 d . . . . .
H47A H 0.384660 0.152964 0.507645 0.065 Uiso 1 1 calc R U . . .
H47B H 0.488248 0.124770 0.509226 0.065 Uiso 1 1 calc R U . . .
H47C H 0.407427 0.080573 0.486397 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1059(2) 0.11568(15) 0.42379(10) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.1200(3) 0.0481(2) 0.44648(13) 0.0512(9) Uani 1 1 d . . . . .
H49A H 0.147592 0.017324 0.423450 0.077 Uiso 1 1 calc R U . . .
H49B H 0.060211 0.030337 0.456971 0.077 Uiso 1 1 calc R U . . .
H49C H 0.161354 0.052639 0.473761 0.077 Uiso 1 1 calc R U . . .
C50 C 0.0721(3) 0.1681(2) 0.46047(14) 0.0576(11) Uani 1 1 d . . . . .
H50A H 0.119548 0.174092 0.484890 0.086 Uiso 1 1 calc R U . . .
H50B H 0.014696 0.152364 0.475150 0.086 Uiso 1 1 calc R U . . .
H50C H 0.060873 0.210867 0.444535 0.086 Uiso 1 1 calc R U . . .
C51 C 0.0291(2) 0.10850(16) 0.38668(12) 0.0360(6) Uani 1 1 d . . . . .
H51A H 0.018094 0.151914 0.371574 0.054 Uiso 1 1 calc R U . . .
H51B H -0.027803 0.093165 0.402065 0.054 Uiso 1 1 calc R U . . .
H51C H 0.048074 0.075834 0.362709 0.054 Uiso 1 1 calc R U . . .
C52 C 0.35349(15) 0.25712(12) 0.21809(7) 0.0179(4) Uani 1 1 d . . . . .
H52 H 0.369635 0.305399 0.213713 0.021 Uiso 1 1 calc R U . . .
C53 C 0.26445(16) 0.24350(13) 0.19051(8) 0.0211(4) Uani 1 1 d . . . . .
H53A H 0.213373 0.271086 0.203321 0.025 Uiso 1 1 calc R U . . .
H53B H 0.247021 0.195770 0.193512 0.025 Uiso 1 1 calc R U . . .
C54 C 0.28111(17) 0.26097(14) 0.13847(8) 0.0245(5) Uani 1 1 d . . . . .
H54A H 0.225258 0.249500 0.119888 0.029 Uiso 1 1 calc R U . . .
H54B H 0.291514 0.309771 0.135529 0.029 Uiso 1 1 calc R U . . .
C55 C 0.36442(18) 0.22364(15) 0.11806(8) 0.0284(6) Uani 1 1 d . . . . .
H55A H 0.350524 0.175145 0.117039 0.034 Uiso 1 1 calc R U . . .
H55B H 0.375304 0.238938 0.085220 0.034 Uiso 1 1 calc R U . . .
C56 C 0.45215(17) 0.23494(15) 0.14722(8) 0.0264(5) Uani 1 1 d . . . . .
H56A H 0.503331 0.207492 0.134365 0.032 Uiso 1 1 calc R U . . .
H56B H 0.470616 0.282600 0.145554 0.032 Uiso 1 1 calc R U . . .
C57 C 0.43333(15) 0.21538(12) 0.19839(8) 0.0187(4) Uani 1 1 d . . . . .
H57 H 0.414367 0.167255 0.198987 0.022 Uiso 1 1 calc R U . . .
C58 C 0.59211(15) 0.20150(12) 0.21868(8) 0.0186(4) Uani 1 1 d . . . . .
H58 H 0.596072 0.182724 0.187877 0.022 Uiso 1 1 calc R U . . .
C59 C 0.67483(15) 0.20234(12) 0.24621(8) 0.0171(4) Uani 1 1 d . . . . .
C60 C 0.75380(16) 0.17257(12) 0.22604(8) 0.0199(4) Uani 1 1 d . . . . .
H60 H 0.750266 0.154505 0.195011 0.024 Uiso 1 1 calc R U . . .
C61 C 0.83616(16) 0.16918(12) 0.25049(9) 0.0201(4) Uani 1 1 d . . . . .
C62 C 0.83866(15) 0.20121(12) 0.29501(9) 0.0204(4) Uani 1 1 d . . . . .
H62 H 0.895335 0.200122 0.312010 0.025 Uiso 1 1 calc R U . . .
C63 C 0.76433(15) 0.23425(11) 0.31584(8) 0.0188(4) Uani 1 1 d . . . . .
C64 C 0.67724(15) 0.23141(11) 0.29188(8) 0.0168(4) Uani 1 1 d . . . . .
C65 C 0.91945(16) 0.12955(12) 0.23193(10) 0.0246(5) Uani 1 1 d . . . . .
C66 C 0.9151(2) 0.1217(2) 0.17823(12) 0.0468(9) Uani 1 1 d . . . . .
H66A H 0.862876 0.092709 0.169841 0.070 Uiso 1 1 calc R U . . .
H66B H 0.972765 0.101549 0.166856 0.070 Uiso 1 1 calc R U . . .
H66C H 0.906784 0.165703 0.163562 0.070 Uiso 1 1 calc R U . . .
C67 C 1.01148(16) 0.16348(13) 0.24422(10) 0.0262(5) Uani 1 1 d . . . . .
H67A H 1.014300 0.207493 0.228988 0.039 Uiso 1 1 calc R U . . .
H67B H 1.062842 0.135719 0.232937 0.039 Uiso 1 1 calc R U . . .
H67C H 1.016145 0.168915 0.278580 0.039 Uiso 1 1 calc R U . . .
C68 C 0.9193(2) 0.05966(14) 0.25586(16) 0.0461(9) Uani 1 1 d . . . . .
H68A H 0.917759 0.065110 0.290300 0.069 Uiso 1 1 calc R U . . .
H68B H 0.975409 0.035243 0.246831 0.069 Uiso 1 1 calc R U . . .
H68C H 0.864721 0.034487 0.245578 0.069 Uiso 1 1 calc R U . . .
C69 C 0.77456(17) 0.26949(13) 0.36348(9) 0.0245(5) Uani 1 1 d . . . . .
C70 C 0.8754(2) 0.2759(2) 0.37881(13) 0.0490(9) Uani 1 1 d . . . . .
H70A H 0.901120 0.231302 0.384652 0.073 Uiso 1 1 calc R U . . .
H70B H 0.878916 0.302569 0.407862 0.073 Uiso 1 1 calc R U . . .
H70C H 0.910944 0.298057 0.353778 0.073 Uiso 1 1 calc R U . . .
C71 C 0.7199(3) 0.2314(2) 0.40113(11) 0.0540(10) Uani 1 1 d . . . . .
H71A H 0.654546 0.229438 0.391918 0.081 Uiso 1 1 calc R U . . .
H71B H 0.725549 0.254557 0.431553 0.081 Uiso 1 1 calc R U . . .
H71C H 0.744392 0.185890 0.404050 0.081 Uiso 1 1 calc R U . . .
C72 C 0.7375(3) 0.34164(16) 0.36057(14) 0.0481(9) Uani 1 1 d . . . . .
H72A H 0.768093 0.365240 0.334519 0.072 Uiso 1 1 calc R U . . .
H72B H 0.750185 0.364935 0.390371 0.072 Uiso 1 1 calc R U . . .
H72C H 0.670591 0.340672 0.354960 0.072 Uiso 1 1 calc R U . . .
N1 N 0.42316(13) 0.44083(9) 0.37933(7) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.28929(13) 0.37827(9) 0.33733(7) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.35408(13) 0.24299(10) 0.26929(6) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.51152(13) 0.22418(10) 0.23194(7) 0.0175(4) Uani 1 1 d . . . . .
O1 O 0.50156(11) 0.47311(8) 0.29476(6) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.35048(11) 0.42328(8) 0.25179(5) 0.0176(3) Uani 1 1 d . . . . .
O3 O 0.32439(11) 0.51265(8) 0.31716(6) 0.0211(3) Uani 1 1 d . . . . .
H3A H 0.322937 0.538526 0.342630 0.032 Uiso 1 1 d R U . . .
H3B H 0.288137 0.530286 0.295160 0.032 Uiso 1 1 d R U . . .
O4 O 0.46873(12) 0.34531(8) 0.30560(6) 0.0184(3) Uani 1 1 d . . . . .
O5 O 0.44696(11) 0.21068(8) 0.34748(6) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.60118(10) 0.25584(8) 0.31113(6) 0.0187(3) Uani 1 1 d . . . . .
O7 O 0.6789(5) 0.4629(4) 0.0889(2) 0.038(2) Uani 0.313(8) 1 d G . P . .
H7A H 0.669296 0.484579 0.062719 0.057 Uiso 0.313(8) 1 d G U P . .
H7B H 0.650739 0.424449 0.087757 0.057 Uiso 0.313(8) 1 d G U P . .
H4 H 0.516(3) 0.348(2) 0.3082(15) 0.048(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.996(2) . ?
Al1 N2 2.000(2) . ?
Al1 O1 1.8112(17) . ?
Al1 O2 1.8000(17) . ?
Al1 O3 2.0139(18) . ?
Al1 O4 1.9407(18) . ?
Al2 N3 1.992(2) . ?
Al2 N4 1.975(2) . ?
Al2 O4 1.8154(18) . ?
Al2 O5 1.7754(17) . ?
Al2 O6 1.7983(17) . ?
Al2 H4 1.94(4) . ?
C1 C2 1.432(3) . ?
C1 C6 1.420(3) . ?
C1 O1 1.319(3) . ?
C2 C3 1.382(3) . ?
C2 C8 1.530(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(4) . ?
C4 C5 1.376(3) . ?
C4 C12 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.444(3) . ?
C7 H7 0.9500 . ?
C7 N1 1.280(3) . ?
C8 C9 1.523(4) . ?
C8 C10 1.547(4) . ?
C8 C11 1.526(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(4) . ?
C12 C14 1.532(4) . ?
C12 C15 1.542(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(3) . ?
C16 C21 1.536(3) . ?
C16 N1 1.478(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.530(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(3) . ?
C21 H21 1.0000 . ?
C21 N2 1.482(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.444(3) . ?
C22 N2 1.286(3) . ?
C23 C24 1.410(3) . ?
C23 C28 1.413(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 C26 1.417(3) . ?
C25 C29 1.528(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 C28 1.430(3) . ?
C27 C33 1.536(3) . ?
C28 O2 1.316(3) . ?
C29 C30 1.534(4) . ?
C29 C31 1.528(4) . ?
C29 C32 1.532(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.541(3) . ?
C33 C35 1.549(4) . ?
C33 C36 1.538(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.428(3) . ?
C37 C42 1.412(3) . ?
C37 O5 1.327(3) . ?
C38 C39 1.382(4) . ?
C38 C44 1.532(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.408(4) . ?
C40 C41 1.378(4) . ?
C40 C48 1.528(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.405(3) . ?
C42 C43 1.444(3) . ?
C43 H43 0.9500 . ?
C43 N3 1.280(3) . ?
C44 C45 1.535(4) . ?
C44 C46 1.533(4) . ?
C44 C47 1.533(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.509(5) . ?
C48 C50 1.553(4) . ?
C48 C51 1.534(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.529(3) . ?
C52 C57 1.529(3) . ?
C52 N3 1.475(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.531(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.530(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.529(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.523(3) . ?
C57 H57 1.0000 . ?
C57 N4 1.486(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.427(3) . ?
C58 N4 1.305(3) . ?
C59 C60 1.408(3) . ?
C59 C64 1.416(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(3) . ?
C61 C62 1.413(3) . ?
C61 C65 1.533(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 C64 1.431(3) . ?
C63 C69 1.527(3) . ?
C64 O6 1.320(3) . ?
C65 C66 1.528(4) . ?
C65 C67 1.533(3) . ?
C65 C68 1.552(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.526(4) . ?
C69 C71 1.529(4) . ?
C69 C72 1.540(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O3 H3A 0.8868 . ?
O3 H3B 0.8864 . ?
O4 H4 0.69(4) . ?
O7 H7A 0.8691 . ?
O7 H7B 0.8689 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 80.88(8) . . ?
N1 Al1 O3 83.92(7) . . ?
N2 Al1 O3 88.12(8) . . ?
O1 Al1 N1 91.24(8) . . ?
O1 Al1 N2 172.07(9) . . ?
O1 Al1 O3 91.94(8) . . ?
O1 Al1 O4 88.31(8) . . ?
O2 Al1 N1 167.33(8) . . ?
O2 Al1 N2 91.62(8) . . ?
O2 Al1 O1 96.30(8) . . ?
O2 Al1 O3 85.65(8) . . ?
O2 Al1 O4 95.40(8) . . ?
O4 Al1 N1 94.99(8) . . ?
O4 Al1 N2 91.48(8) . . ?
O4 Al1 O3 178.89(8) . . ?
N3 Al2 H4 115.7(12) . . ?
N4 Al2 N3 79.50(8) . . ?
N4 Al2 H4 113.8(12) . . ?
O4 Al2 N3 95.67(8) . . ?
O4 Al2 N4 118.14(8) . . ?
O4 Al2 H4 20.9(11) . . ?
O5 Al2 N3 89.89(8) . . ?
O5 Al2 N4 130.62(9) . . ?
O5 Al2 O4 110.80(8) . . ?
O5 Al2 O6 94.08(8) . . ?
O5 Al2 H4 114.2(12) . . ?
O6 Al2 N3 168.39(8) . . ?
O6 Al2 N4 89.67(8) . . ?
O6 Al2 O4 93.12(8) . . ?
O6 Al2 H4 72.4(12) . . ?
C6 C1 C2 118.2(2) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 C6 121.7(2) . . ?
C1 C2 C8 120.3(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C8 122.3(2) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.5(2) . . ?
C4 C3 H3 117.3 . . ?
C3 C4 C12 120.4(2) . . ?
C5 C4 C3 115.7(2) . . ?
C5 C4 C12 123.9(2) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C7 116.9(2) . . ?
C6 C7 H7 117.3 . . ?
N1 C7 C6 125.5(2) . . ?
N1 C7 H7 117.3 . . ?
C2 C8 C10 108.9(2) . . ?
C9 C8 C2 111.1(2) . . ?
C9 C8 C10 110.2(2) . . ?
C9 C8 C11 108.0(2) . . ?
C11 C8 C2 111.4(2) . . ?
C11 C8 C10 107.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C15 110.8(2) . . ?
C13 C12 C4 110.1(2) . . ?
C13 C12 C14 109.9(2) . . ?
C13 C12 C15 107.9(3) . . ?
C14 C12 C4 109.5(2) . . ?
C14 C12 C15 108.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16 108.0 . . ?
C17 C16 C21 110.58(19) . . ?
C21 C16 H16 108.0 . . ?
N1 C16 H16 108.0 . . ?
N1 C16 C17 116.35(19) . . ?
N1 C16 C21 105.63(17) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.5(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(2) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 112.0(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 109.4(2) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C16 C21 H21 107.6 . . ?
C20 C21 C16 111.65(18) . . ?
C20 C21 H21 107.6 . . ?
N2 C21 C16 105.09(18) . . ?
N2 C21 C20 116.89(19) . . ?
N2 C21 H21 107.6 . . ?
C23 C22 H22 117.3 . . ?
N2 C22 H22 117.3 . . ?
N2 C22 C23 125.4(2) . . ?
C24 C23 C22 116.4(2) . . ?
C24 C23 C28 121.1(2) . . ?
C28 C23 C22 122.5(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 116.2(2) . . ?
C24 C25 C29 123.8(2) . . ?
C26 C25 C29 120.1(2) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 C25 125.0(2) . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C28 117.5(2) . . ?
C26 C27 C33 121.9(2) . . ?
C28 C27 C33 120.5(2) . . ?
C23 C28 C27 118.4(2) . . ?
O2 C28 C23 121.7(2) . . ?
O2 C28 C27 119.9(2) . . ?
C25 C29 C30 111.9(2) . . ?
C25 C29 C31 108.6(2) . . ?
C25 C29 C32 110.6(2) . . ?
C31 C29 C30 109.1(2) . . ?
C31 C29 C32 109.0(2) . . ?
C32 C29 C30 107.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 111.7(2) . . ?
C27 C33 C35 108.97(19) . . ?
C27 C33 C36 112.0(2) . . ?
C34 C33 C35 106.9(2) . . ?
C36 C33 C34 108.0(2) . . ?
C36 C33 C35 109.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.7(2) . . ?
O5 C37 C38 120.0(2) . . ?
O5 C37 C42 121.33(19) . . ?
C37 C38 C44 121.0(2) . . ?
C39 C38 C37 117.5(2) . . ?
C39 C38 C44 121.5(2) . . ?
C38 C39 H39 117.5 . . ?
C38 C39 C40 125.1(2) . . ?
C40 C39 H39 117.5 . . ?
C39 C40 C48 119.8(2) . . ?
C41 C40 C39 116.2(2) . . ?
C41 C40 C48 124.0(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C43 121.7(2) . . ?
C41 C42 C37 120.5(2) . . ?
C41 C42 C43 117.6(2) . . ?
C42 C43 H43 117.8 . . ?
N3 C43 C42 124.3(2) . . ?
N3 C43 H43 117.8 . . ?
C38 C44 C45 109.3(2) . . ?
C38 C44 C46 110.2(2) . . ?
C38 C44 C47 112.4(2) . . ?
C46 C44 C45 110.8(2) . . ?
C47 C44 C45 107.2(2) . . ?
C47 C44 C46 106.9(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C50 107.9(2) . . ?
C40 C48 C51 111.4(2) . . ?
C49 C48 C40 111.6(3) . . ?
C49 C48 C50 111.2(3) . . ?
C49 C48 C51 107.7(2) . . ?
C51 C48 C50 107.0(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52 107.8 . . ?
C57 C52 H52 107.8 . . ?
C57 C52 C53 110.63(18) . . ?
N3 C52 H52 107.8 . . ?
N3 C52 C53 118.12(19) . . ?
N3 C52 C57 104.41(17) . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C52 C53 C54 108.50(19) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 112.0(2) . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 112.2(2) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 C55 109.0(2) . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
C52 C57 H57 108.1 . . ?
C56 C57 C52 109.93(19) . . ?
C56 C57 H57 108.1 . . ?
N4 C57 C52 106.09(17) . . ?
N4 C57 C56 116.12(19) . . ?
N4 C57 H57 108.1 . . ?
C59 C58 H58 117.0 . . ?
N4 C58 H58 117.0 . . ?
N4 C58 C59 126.0(2) . . ?
C60 C59 C58 116.96(19) . . ?
C60 C59 C64 121.5(2) . . ?
C64 C59 C58 121.53(19) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(2) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C62 116.5(2) . . ?
C60 C61 C65 122.1(2) . . ?
C62 C61 C65 121.2(2) . . ?
C61 C62 H62 117.5 . . ?
C63 C62 C61 124.9(2) . . ?
C63 C62 H62 117.5 . . ?
C62 C63 C64 117.4(2) . . ?
C62 C63 C69 121.1(2) . . ?
C64 C63 C69 121.41(19) . . ?
C59 C64 C63 118.01(19) . . ?
O6 C64 C59 120.46(19) . . ?
O6 C64 C63 121.53(19) . . ?
C61 C65 C68 108.3(2) . . ?
C66 C65 C61 111.1(2) . . ?
C66 C65 C67 107.9(2) . . ?
C66 C65 C68 109.9(3) . . ?
C67 C65 C61 112.0(2) . . ?
C67 C65 C68 107.5(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 C71 109.6(2) . . ?
C63 C69 C72 110.5(2) . . ?
C70 C69 C63 112.5(2) . . ?
C70 C69 C71 109.8(3) . . ?
C70 C69 C72 105.6(3) . . ?
C71 C69 C72 108.8(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C7 N1 Al1 125.14(16) . . ?
C7 N1 C16 120.52(19) . . ?
C16 N1 Al1 114.03(14) . . ?
C21 N2 Al1 113.70(14) . . ?
C22 N2 Al1 124.12(15) . . ?
C22 N2 C21 121.73(19) . . ?
C43 N3 Al2 126.87(15) . . ?
C43 N3 C52 121.78(19) . . ?
C52 N3 Al2 110.78(14) . . ?
C57 N4 Al2 116.79(14) . . ?
C58 N4 Al2 125.41(15) . . ?
C58 N4 C57 117.04(18) . . ?
C1 O1 Al1 131.93(15) . . ?
C28 O2 Al1 131.02(14) . . ?
Al1 O3 H3A 125.4 . . ?
Al1 O3 H3B 125.6 . . ?
H3A O3 H3B 108.9 . . ?
Al1 O4 H4 117(3) . . ?
Al2 O4 Al1 153.17(11) . . ?
Al2 O4 H4 90(3) . . ?
C37 O5 Al2 134.59(14) . . ?
C64 O6 Al2 135.41(14) . . ?
H7A O7 H7B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C8 C9 60.2(3) . . . . ?
C1 C2 C8 C10 -61.3(3) . . . . ?
C1 C2 C8 C11 -179.3(2) . . . . ?
C1 C6 C7 N1 9.2(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C1 C6 C7 -178.0(2) . . . . ?
C2 C1 O1 Al1 161.63(16) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C12 177.1(2) . . . . ?
C3 C2 C8 C9 -124.1(2) . . . . ?
C3 C2 C8 C10 114.4(3) . . . . ?
C3 C2 C8 C11 -3.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C12 C13 -55.4(3) . . . . ?
C3 C4 C12 C14 65.6(3) . . . . ?
C3 C4 C12 C15 -174.7(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 178.1(2) . . . . ?
C5 C4 C12 C13 121.8(3) . . . . ?
C5 C4 C12 C14 -117.3(3) . . . . ?
C5 C4 C12 C15 2.5(4) . . . . ?
C5 C6 C7 N1 -169.3(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C2 C8 175.6(2) . . . . ?
C6 C1 O1 Al1 -17.5(3) . . . . ?
C6 C7 N1 Al1 -4.3(3) . . . . ?
C6 C7 N1 C16 -177.6(2) . . . . ?
C8 C2 C3 C4 -175.6(2) . . . . ?
C12 C4 C5 C6 -176.9(2) . . . . ?
C16 C17 C18 C19 55.2(3) . . . . ?
C16 C21 N2 Al1 39.4(2) . . . . ?
C16 C21 N2 C22 -133.2(2) . . . . ?
C17 C16 C21 C20 57.9(3) . . . . ?
C17 C16 C21 N2 -174.40(18) . . . . ?
C17 C16 N1 Al1 161.12(17) . . . . ?
C17 C16 N1 C7 -24.9(3) . . . . ?
C17 C18 C19 C20 -55.8(3) . . . . ?
C18 C19 C20 C21 56.0(3) . . . . ?
C19 C20 C21 C16 -57.0(3) . . . . ?
C19 C20 C21 N2 -178.0(2) . . . . ?
C20 C21 N2 Al1 163.83(16) . . . . ?
C20 C21 N2 C22 -8.8(3) . . . . ?
C21 C16 C17 C18 -55.9(3) . . . . ?
C21 C16 N1 Al1 38.0(2) . . . . ?
C21 C16 N1 C7 -148.0(2) . . . . ?
C22 C23 C24 C25 179.4(2) . . . . ?
C22 C23 C28 C27 -174.6(2) . . . . ?
C22 C23 C28 O2 6.2(3) . . . . ?
C23 C22 N2 Al1 4.8(3) . . . . ?
C23 C22 N2 C21 176.6(2) . . . . ?
C23 C24 C25 C26 -3.5(3) . . . . ?
C23 C24 C25 C29 177.0(2) . . . . ?
C23 C28 O2 Al1 -22.1(3) . . . . ?
C24 C23 C28 C27 4.2(3) . . . . ?
C24 C23 C28 O2 -175.1(2) . . . . ?
C24 C25 C26 C27 1.7(3) . . . . ?
C24 C25 C29 C30 11.2(3) . . . . ?
C24 C25 C29 C31 -109.3(3) . . . . ?
C24 C25 C29 C32 131.1(3) . . . . ?
C25 C26 C27 C28 3.0(3) . . . . ?
C25 C26 C27 C33 -172.9(2) . . . . ?
C26 C25 C29 C30 -168.3(2) . . . . ?
C26 C25 C29 C31 71.2(3) . . . . ?
C26 C25 C29 C32 -48.4(3) . . . . ?
C26 C27 C28 C23 -5.8(3) . . . . ?
C26 C27 C28 O2 173.5(2) . . . . ?
C26 C27 C33 C34 1.1(3) . . . . ?
C26 C27 C33 C35 118.9(2) . . . . ?
C26 C27 C33 C36 -120.1(2) . . . . ?
C27 C28 O2 Al1 158.64(17) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C28 C27 C33 C34 -174.7(2) . . . . ?
C28 C27 C33 C35 -56.9(3) . . . . ?
C28 C27 C33 C36 64.1(3) . . . . ?
C29 C25 C26 C27 -178.8(2) . . . . ?
C33 C27 C28 C23 170.2(2) . . . . ?
C33 C27 C28 O2 -10.6(3) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C37 C38 C44 C45 61.4(3) . . . . ?
C37 C38 C44 C46 -60.6(3) . . . . ?
C37 C38 C44 C47 -179.7(2) . . . . ?
C37 C42 C43 N3 -7.2(4) . . . . ?
C38 C37 C42 C41 -2.5(3) . . . . ?
C38 C37 C42 C43 -176.3(2) . . . . ?
C38 C37 O5 Al2 -171.08(17) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C38 C39 C40 C48 -179.8(2) . . . . ?
C39 C38 C44 C45 -118.4(3) . . . . ?
C39 C38 C44 C46 119.6(3) . . . . ?
C39 C38 C44 C47 0.5(3) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C39 C40 C48 C49 -47.4(3) . . . . ?
C39 C40 C48 C50 75.1(3) . . . . ?
C39 C40 C48 C51 -167.8(2) . . . . ?
C40 C41 C42 C37 2.6(4) . . . . ?
C40 C41 C42 C43 176.7(2) . . . . ?
C41 C40 C48 C49 133.1(3) . . . . ?
C41 C40 C48 C50 -104.5(3) . . . . ?
C41 C40 C48 C51 12.6(4) . . . . ?
C41 C42 C43 N3 178.8(2) . . . . ?
C42 C37 C38 C39 1.0(3) . . . . ?
C42 C37 C38 C44 -178.8(2) . . . . ?
C42 C37 O5 Al2 9.5(3) . . . . ?
C42 C43 N3 Al2 0.2(3) . . . . ?
C42 C43 N3 C52 170.7(2) . . . . ?
C44 C38 C39 C40 -179.8(2) . . . . ?
C48 C40 C41 C42 178.4(2) . . . . ?
C52 C53 C54 C55 55.1(3) . . . . ?
C52 C57 N4 Al2 19.8(2) . . . . ?
C52 C57 N4 C58 -169.6(2) . . . . ?
C53 C52 C57 C56 62.3(3) . . . . ?
C53 C52 C57 N4 -171.38(18) . . . . ?
C53 C52 N3 Al2 174.32(16) . . . . ?
C53 C52 N3 C43 2.4(3) . . . . ?
C53 C54 C55 C56 -54.7(3) . . . . ?
C54 C55 C56 C57 55.4(3) . . . . ?
C55 C56 C57 C52 -58.8(3) . . . . ?
C55 C56 C57 N4 -179.2(2) . . . . ?
C56 C57 N4 Al2 142.23(18) . . . . ?
C56 C57 N4 C58 -47.2(3) . . . . ?
C57 C52 C53 C54 -59.1(3) . . . . ?
C57 C52 N3 Al2 50.97(19) . . . . ?
C57 C52 N3 C43 -120.9(2) . . . . ?
C58 C59 C60 C61 -178.1(2) . . . . ?
C58 C59 C64 C63 -175.8(2) . . . . ?
C58 C59 C64 O6 3.2(3) . . . . ?
C59 C58 N4 Al2 -7.5(3) . . . . ?
C59 C58 N4 C57 -177.2(2) . . . . ?
C59 C60 C61 C62 -4.4(3) . . . . ?
C59 C60 C61 C65 172.3(2) . . . . ?
C59 C64 O6 Al2 7.7(3) . . . . ?
C60 C59 C64 C63 4.6(3) . . . . ?
C60 C59 C64 O6 -176.4(2) . . . . ?
C60 C61 C62 C63 1.3(4) . . . . ?
C60 C61 C65 C66 24.1(4) . . . . ?
C60 C61 C65 C67 144.8(2) . . . . ?
C60 C61 C65 C68 -96.8(3) . . . . ?
C61 C62 C63 C64 4.7(4) . . . . ?
C61 C62 C63 C69 -177.9(2) . . . . ?
C62 C61 C65 C66 -159.4(3) . . . . ?
C62 C61 C65 C67 -38.6(3) . . . . ?
C62 C61 C65 C68 79.8(3) . . . . ?
C62 C63 C64 C59 -7.4(3) . . . . ?
C62 C63 C64 O6 173.6(2) . . . . ?
C62 C63 C69 C70 11.7(4) . . . . ?
C62 C63 C69 C71 -110.7(3) . . . . ?
C62 C63 C69 C72 129.4(3) . . . . ?
C63 C64 O6 Al2 -173.29(17) . . . . ?
C64 C59 C60 C61 1.6(4) . . . . ?
C64 C63 C69 C70 -171.1(3) . . . . ?
C64 C63 C69 C71 66.6(3) . . . . ?
C64 C63 C69 C72 -53.4(3) . . . . ?
C65 C61 C62 C63 -175.4(2) . . . . ?
C69 C63 C64 C59 175.2(2) . . . . ?
C69 C63 C64 O6 -3.8(3) . . . . ?
N1 Al1 O1 C1 17.8(2) . . . . ?
N1 Al1 O2 C28 -31.1(5) . . . . ?
N1 C16 C17 C18 -176.4(2) . . . . ?
N1 C16 C21 C20 -175.38(18) . . . . ?
N1 C16 C21 N2 -47.7(2) . . . . ?
N2 Al1 O2 C28 22.2(2) . . . . ?
N2 C22 C23 C24 -177.4(2) . . . . ?
N2 C22 C23 C28 1.4(4) . . . . ?
N3 Al2 O4 Al1 14.3(2) . . . . ?
N3 Al2 O5 C37 -12.7(2) . . . . ?
N3 Al2 O6 C64 7.9(6) . . . . ?
N3 C52 C53 C54 -179.2(2) . . . . ?
N3 C52 C57 C56 -169.61(19) . . . . ?
N3 C52 C57 N4 -43.3(2) . . . . ?
N4 Al2 O4 Al1 95.4(2) . . . . ?
N4 Al2 O5 C37 -88.7(2) . . . . ?
N4 Al2 O6 C64 -13.1(2) . . . . ?
N4 C58 C59 C60 177.3(2) . . . . ?
N4 C58 C59 C64 -2.3(4) . . . . ?
O1 Al1 O2 C28 -157.3(2) . . . . ?
O1 C1 C2 C3 -179.6(2) . . . . ?
O1 C1 C2 C8 -3.6(3) . . . . ?
O1 C1 C6 C5 179.7(2) . . . . ?
O1 C1 C6 C7 1.2(4) . . . . ?
O2 Al1 O1 C1 -172.42(19) . . . . ?
O3 Al1 O1 C1 101.7(2) . . . . ?
O3 Al1 O2 C28 -65.8(2) . . . . ?
O4 Al1 O1 C1 -77.2(2) . . . . ?
O4 Al1 O2 C28 113.8(2) . . . . ?
O4 Al2 O5 C37 83.3(2) . . . . ?
O4 Al2 O6 C64 -131.3(2) . . . . ?
O5 Al2 O4 Al1 -77.7(2) . . . . ?
O5 Al2 O6 C64 117.6(2) . . . . ?
O5 C37 C38 C39 -178.4(2) . . . . ?
O5 C37 C38 C44 1.8(3) . . . . ?
O5 C37 C42 C41 176.9(2) . . . . ?
O5 C37 C42 C43 3.1(3) . . . . ?
O6 Al2 O4 Al1 -173.3(2) . . . . ?
O6 Al2 O5 C37 178.2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.258 0.250 0.000 841.6 142.4 '3 CH2Cl2'
2 -0.812 -0.250 0.500 841.6 142.6 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 1 -5 0.0743 0.9961 0.9979 -4.9994 -0.1213 0.0133 -0.0669
-1 -1 5 0.0743 -0.9961 -0.9979 4.9994 0.1213 -0.0133 0.0669
2 5 -2 0.1416 2.0087 5.0082 -2.0070 -0.1887 0.0265 0.0871
-2 -5 2 0.1416 -2.0087 -5.0082 2.0070 0.1887 -0.0265 -0.0871
0 2 5 0.1614 0.0105 2.0078 4.9947 0.0306 -0.0015 0.1410
0 -1 -5 0.1206 -0.0087 -1.0067 -4.9960 -0.0551 -0.0098 -0.1178
1 -4 -5 0.1311 0.9870 -4.0080 -4.9930 0.0011 0.0698 -0.1829
3 0 5 0.0996 3.0104 0.0121 4.9947 0.0279 0.1583 0.1080
5 0 -2 0.1033 5.0031 0.0089 -2.0032 -0.1180 0.2202 -0.0155
-5 1 4 0.1073 -4.9985 0.9944 4.0008 0.1254 -0.2231 0.0765
0 4 -5 0.1213 0.0005 3.9992 -5.0024 -0.1775 -0.0663 -0.0017
0 -5 1 0.1138 -0.0078 -5.0048 1.0059 0.1383 0.0607 -0.0971
0 0 -1 0.1137 -0.0014 -0.0011 -0.9995 -0.0159 -0.0042 -0.0189
-2 5 -2 0.1455 -1.9959 4.9993 -2.0036 -0.1198 -0.1564 0.0693
-1 1 -5 0.1347 -1.0062 0.9935 -4.9977 -0.0869 -0.0781 -0.0758
-5 5 4 0.1300 -4.9912 4.9992 3.9956 0.0275 -0.2683 0.1693
-5 0 -4 0.1418 -5.0113 -0.0155 -3.9936 0.0225 -0.2455 -0.0980
-4 0 5 0.0837 -3.9978 -0.0034 5.0007 0.1486 -0.1618 0.0767

_olex2_date_sample_data_collection 2014-04-09
_olex2_date_sample_submission    2014-03-28
_olex2_exptl_crystal_mounting_method 'oil on loop'
_olex2_submission_original_sample_id SQ2002
_olex2_submission_special_instructions 'No special instructions were received'
