#------------------------------------------------------------------------------
#$Date: 2019-07-06 02:52:54 +0300 (Sat, 06 Jul 2019) $
#$Revision: 216776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123787
loop_
_publ_author_name
'Xia, Qingchun'
'Yuan, Chen'
'Li, Yongxin'
'Cui, Yong'
_publ_section_title
;
 Design and Assembly of a Chiral Composite Metal−Organic Framework
 for Efficient Asymmertric Sequential Transformation of Alkene to Amino
 Alcohol
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04131A
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C68 H70 Al Cd3 N7 O20'
_chemical_formula_weight         1669.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.229(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.112(15)
_cell_length_b                   9.934(3)
_cell_length_c                   18.475(5)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    247(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.30
_cell_volume                     10417(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      247(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52364
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    0.668
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.499
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         23700
_refine_ls_number_restraints     3989
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0970P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                16439
_reflns_number_total             23700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04131a2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        10416(5)
_cod_database_code               7123787
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_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.
;
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Cd1 Cd 0.18285(2) 0.07654(8) 0.69026(4) 0.02175(19) Uani 1 1 d D . . . .
Cd2 Cd 0.25316(2) -0.47200(8) 0.25277(4) 0.02051(19) Uani 1 1 d . . . . .
Cd3 Cd 0.19141(2) -0.56061(8) 0.19597(4) 0.0244(2) Uani 1 1 d D . . . .
C1 C 0.25920(13) 0.6283(7) 0.7659(4) 0.039(3) Uani 1 1 d G . . . .
C2 C 0.24192(14) 0.6282(6) 0.6972(4) 0.034(3) Uani 1 1 d G . . . .
H2 H 0.240387 0.702240 0.664487 0.041 Uiso 1 1 calc R U . . .
C3 C 0.22689(12) 0.5184(7) 0.6767(3) 0.033(3) Uani 1 1 d G . . . .
H3 H 0.215204 0.518291 0.630225 0.040 Uiso 1 1 calc R U . . .
C4 C 0.22916(13) 0.4089(7) 0.7250(4) 0.030(3) Uani 1 1 d G . . . .
C5 C 0.24644(15) 0.4091(7) 0.7938(4) 0.040(3) Uani 1 1 d G . . . .
H5 H 0.247974 0.334975 0.826463 0.048 Uiso 1 1 calc R U . . .
C6 C 0.26147(14) 0.5188(8) 0.8142(4) 0.049(4) Uani 1 1 d G . . . .
H6 H 0.273157 0.518923 0.860727 0.058 Uiso 1 1 calc R U . . .
C7 C 0.21096(14) -0.2691(9) 0.3852(4) 0.030(3) Uani 1 1 d G . . . .
C8 C 0.19185(13) -0.2796(11) 0.4149(5) 0.065(5) Uani 1 1 d G . . . .
H8 H 0.178678 -0.331453 0.389873 0.078 Uiso 1 1 calc R U . . .
C9 C 0.19220(13) -0.2133(11) 0.4814(5) 0.055(4) Uani 1 1 d G . . . .
H9 H 0.179280 -0.220381 0.501478 0.066 Uiso 1 1 calc R U . . .
C10 C 0.21168(14) -0.1366(9) 0.5184(3) 0.030(3) Uani 1 1 d G . . . .
C11 C 0.23079(13) -0.1262(10) 0.4888(4) 0.047(4) Uani 1 1 d G . . . .
H11 H 0.243954 -0.074318 0.513771 0.057 Uiso 1 1 calc R U . . .
C12 C 0.23043(13) -0.1924(10) 0.4222(4) 0.048(4) Uani 1 1 d G . . . .
H12 H 0.243352 -0.185389 0.402165 0.057 Uiso 1 1 calc R U . . .
C13 C 0.19159(11) -0.2845(11) -0.0227(5) 0.054(4) Uani 1 1 d G . . . .
H13 H 0.178386 -0.300810 -0.005078 0.064 Uiso 1 1 calc R U . . .
C14 C 0.18888(10) -0.2193(11) -0.0912(5) 0.052(4) Uani 1 1 d G . . . .
H14 H 0.173841 -0.191608 -0.119882 0.062 Uiso 1 1 calc R U . . .
C15 C 0.20840(13) -0.1952(9) -0.1172(4) 0.028(3) Uani 1 1 d G . . . .
C16 C 0.23064(11) -0.2361(11) -0.0748(4) 0.044(4) Uani 1 1 d G . . . .
H16 H 0.243846 -0.219801 -0.092435 0.053 Uiso 1 1 calc R U . . .
C17 C 0.23335(10) -0.3013(11) -0.0063(4) 0.051(4) Uani 1 1 d G . . . .
H17 H 0.248391 -0.329002 0.022369 0.061 Uiso 1 1 calc R U . . .
C18 C 0.21383(14) -0.3255(10) 0.0197(4) 0.028(3) Uani 1 1 d G . . . .
C19 C 0.2125(2) 0.2917(12) 0.7039(7) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.2758(2) 0.7438(12) 0.7879(8) 0.035(3) Uani 1 1 d . . . . .
C21 C 0.2113(2) -0.0555(13) 0.5888(6) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.2112(2) -0.3446(13) 0.3130(7) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.2166(2) -0.3999(13) 0.0925(6) 0.032(3) Uani 1 1 d . . . . .
C24 C 0.2054(2) -0.1235(13) -0.1907(6) 0.029(3) Uani 1 1 d . . . . .
C25 C 0.1819(7) 0.217(4) 0.8477(17) 0.070(5) Uani 0.47(2) 1 d D U P A 1
H25 H 0.188904 0.137005 0.870256 0.085 Uiso 0.47(2) 1 calc R U P A 1
C26 C 0.1770(9) 0.453(4) 0.860(3) 0.124(11) Uani 0.47(2) 1 d D U P A 1
H26A H 0.182148 0.521966 0.898369 0.186 Uiso 0.47(2) 1 calc R U P A 1
H26B H 0.182411 0.476009 0.816507 0.186 Uiso 0.47(2) 1 calc R U P A 1
H26C H 0.159882 0.448956 0.844828 0.186 Uiso 0.47(2) 1 calc R U P A 1
C27 C 0.2020(7) 0.316(5) 0.9673(17) 0.089(9) Uani 0.47(2) 1 d D U P A 1
H27A H 0.218212 0.301553 0.966726 0.133 Uiso 0.47(2) 1 calc R U P A 1
H27B H 0.197190 0.243055 0.994738 0.133 Uiso 0.47(2) 1 calc R U P A 1
H27C H 0.200807 0.400746 0.991754 0.133 Uiso 0.47(2) 1 calc R U P A 1
N1 N 0.1870(5) 0.318(3) 0.8910(14) 0.077(5) Uani 0.47(2) 1 d D U P A 1
O3 O 0.1698(7) 0.202(5) 0.7835(16) 0.055(5) Uani 0.47(2) 1 d D U P A 1
C25A C 0.1834(6) 0.209(4) 0.8418(15) 0.072(4) Uani 0.53(2) 1 d D U P A 2
H25A H 0.197174 0.157924 0.846203 0.086 Uiso 0.53(2) 1 calc R U P A 2
C26A C 0.1588(6) 0.337(5) 0.898(2) 0.103(8) Uani 0.53(2) 1 d D U P A 2
H26D H 0.158997 0.369365 0.947800 0.155 Uiso 0.53(2) 1 calc R U P A 2
H26E H 0.157860 0.412844 0.864366 0.155 Uiso 0.53(2) 1 calc R U P A 2
H26F H 0.145214 0.279064 0.878899 0.155 Uiso 0.53(2) 1 calc R U P A 2
C27A C 0.1972(7) 0.234(5) 0.9762(16) 0.096(9) Uani 0.53(2) 1 d D U P A 2
H27D H 0.191744 0.282238 1.013852 0.144 Uiso 0.53(2) 1 calc R U P A 2
H27E H 0.197790 0.138377 0.987275 0.144 Uiso 0.53(2) 1 calc R U P A 2
H27F H 0.212791 0.265479 0.977088 0.144 Uiso 0.53(2) 1 calc R U P A 2
N1A N 0.1813(5) 0.257(3) 0.9032(13) 0.073(5) Uani 0.53(2) 1 d D U P A 2
O3A O 0.1704(6) 0.218(4) 0.7785(14) 0.056(4) Uani 0.53(2) 1 d D U P A 2
C28 C 0.1791(9) -0.720(6) 0.348(3) 0.073(5) Uani 0.224(18) 1 d D U P B 1
H28 H 0.164646 -0.705316 0.358681 0.088 Uiso 0.224(18) 1 calc R U P B 1
C29 C 0.2198(10) -0.777(9) 0.395(4) 0.084(9) Uani 0.224(18) 1 d D U P B 1
H29A H 0.230357 -0.799514 0.444101 0.126 Uiso 0.224(18) 1 calc R U P B 1
H29B H 0.219170 -0.852409 0.360878 0.126 Uiso 0.224(18) 1 calc R U P B 1
H29C H 0.225636 -0.698125 0.375312 0.126 Uiso 0.224(18) 1 calc R U P B 1
C30 C 0.1925(13) -0.765(10) 0.480(3) 0.087(9) Uani 0.224(18) 1 d D U P B 1
H30A H 0.179743 -0.706833 0.484310 0.131 Uiso 0.224(18) 1 calc R U P B 1
H30B H 0.206881 -0.740188 0.517451 0.131 Uiso 0.224(18) 1 calc R U P B 1
H30C H 0.188568 -0.857862 0.487551 0.131 Uiso 0.224(18) 1 calc R U P B 1
N2 N 0.1958(9) -0.750(6) 0.403(2) 0.079(5) Uani 0.224(18) 1 d D U P B 1
O10 O 0.1787(14) -0.705(9) 0.282(3) 0.065(5) Uani 0.224(18) 1 d D U P B 1
C28A C 0.1902(3) -0.692(2) 0.3491(10) 0.069(4) Uani 0.776(18) 1 d D U P B 2
H28A H 0.200690 -0.619037 0.360399 0.082 Uiso 0.776(18) 1 calc R U P B 2
C29A C 0.1739(5) -0.885(3) 0.3914(15) 0.107(8) Uani 0.776(18) 1 d D U P B 2
H29D H 0.158069 -0.859754 0.363146 0.161 Uiso 0.776(18) 1 calc R U P B 2
H29E H 0.173729 -0.921154 0.439974 0.161 Uiso 0.776(18) 1 calc R U P B 2
H29F H 0.179877 -0.952728 0.363580 0.161 Uiso 0.776(18) 1 calc R U P B 2
C30A C 0.2050(5) -0.739(3) 0.4813(10) 0.091(7) Uani 0.776(18) 1 d D U P B 2
H30D H 0.201826 -0.805762 0.515352 0.136 Uiso 0.776(18) 1 calc R U P B 2
H30E H 0.221364 -0.743647 0.481507 0.136 Uiso 0.776(18) 1 calc R U P B 2
H30F H 0.201669 -0.649692 0.497634 0.136 Uiso 0.776(18) 1 calc R U P B 2
N2A N 0.1895(3) -0.764(2) 0.4028(9) 0.080(4) Uani 0.776(18) 1 d D U P B 2
O10A O 0.1788(4) -0.704(3) 0.2826(9) 0.061(3) Uani 0.776(18) 1 d D U P B 2
Al1 Al -0.01423(15) 0.1810(17) 0.2830(5) 0.053(3) Uani 0.489(4) 1 d D U P A -1
C31 C 0.1258(3) 0.108(2) 0.6416(7) 0.046(4) Uani 0.489(4) 1 d DG U P A -1
H31 H 0.127397 0.115057 0.693543 0.056 Uiso 0.489(4) 1 calc R U P A -1
C32 C 0.1036(2) 0.115(2) 0.5902(8) 0.049(4) Uani 0.489(4) 1 d DG U P A -1
H32 H 0.090190 0.127516 0.607395 0.059 Uiso 0.489(4) 1 calc R U P A -1
C33 C 0.1012(2) 0.104(2) 0.5134(7) 0.052(3) Uani 0.489(4) 1 d DG U P A -1
C34 C 0.1210(3) 0.086(3) 0.4880(7) 0.051(4) Uani 0.489(4) 1 d DG U P A -1
H34 H 0.119414 0.078693 0.436124 0.061 Uiso 0.489(4) 1 calc R U P A -1
C35 C 0.1432(2) 0.079(3) 0.5394(9) 0.048(4) Uani 0.489(4) 1 d DG U P A -1
H35 H 0.156620 0.066233 0.522270 0.058 Uiso 0.489(4) 1 calc R U P A -1
N36 N 0.1456(2) 0.089(2) 0.6162(9) 0.043(3) Uani 0.489(4) 1 d DG U P A -1
C37 C 0.07795(19) 0.141(2) 0.4549(8) 0.053(3) Uani 0.489(4) 1 d DG U P A -1
C38 C 0.0568(2) 0.099(2) 0.4667(8) 0.051(4) Uani 0.489(4) 1 d DG U P A -1
H38 H 0.056847 0.049554 0.509956 0.062 Uiso 0.489(4) 1 calc R U P A -1
C39 C 0.0356(2) 0.132(2) 0.4145(9) 0.053(3) Uani 0.489(4) 1 d DG U P A -1
C40 C 0.0355(2) 0.206(2) 0.3505(9) 0.057(3) Uani 0.489(4) 1 d DG U P A -1
C41 C 0.0567(3) 0.247(2) 0.3387(8) 0.061(4) Uani 0.489(4) 1 d DG U P A -1
C42 C 0.0779(2) 0.215(2) 0.3909(9) 0.055(4) Uani 0.489(4) 1 d DG U P A -1
H42 H 0.092190 0.242430 0.382899 0.066 Uiso 0.489(4) 1 calc R U P A -1
C43 C 0.0574(4) 0.333(3) 0.2635(14) 0.079(6) Uani 0.489(4) 1 d D U P A -1
C44 C 0.0783(5) 0.362(4) 0.2543(18) 0.096(9) Uani 0.489(4) 1 d D U P A -1
H44A H 0.077652 0.354656 0.201382 0.143 Uiso 0.489(4) 1 calc R U P A -1
H44B H 0.090054 0.300348 0.283514 0.143 Uiso 0.489(4) 1 calc R U P A -1
H44C H 0.082594 0.453656 0.271278 0.143 Uiso 0.489(4) 1 calc R U P A -1
C45 C 0.0454(6) 0.257(3) 0.2059(15) 0.097(10) Uani 0.489(4) 1 d D U P A -1
H45A H 0.028732 0.278049 0.194412 0.146 Uiso 0.489(4) 1 calc R U P A -1
H45B H 0.047791 0.162487 0.219345 0.146 Uiso 0.489(4) 1 calc R U P A -1
H45C H 0.050887 0.274995 0.162103 0.146 Uiso 0.489(4) 1 calc R U P A -1
C46 C 0.0453(6) 0.445(3) 0.2657(17) 0.085(8) Uani 0.489(4) 1 d D U P A -1
H46A H 0.030066 0.422075 0.272396 0.102 Uiso 0.489(4) 1 calc R U P A -1
H46B H 0.053960 0.500460 0.307410 0.102 Uiso 0.489(4) 1 calc R U P A -1
H46C H 0.043100 0.493857 0.218797 0.102 Uiso 0.489(4) 1 calc R U P A -1
C47 C 0.0148(4) 0.078(3) 0.4262(13) 0.051(4) Uani 0.489(4) 1 d D U P A -1
H47 H 0.016326 0.030204 0.471411 0.062 Uiso 0.489(4) 1 calc R U P A -1
C48 C -0.0267(4) 0.038(3) 0.4022(13) 0.055(4) Uani 0.489(4) 1 d D U P A -1
H48 H -0.033777 0.117344 0.419659 0.066 Uiso 0.489(4) 1 calc R U P A -1
C49 C -0.0233(4) -0.068(3) 0.4645(14) 0.060(5) Uani 0.489(4) 1 d D U P A -1
H49A H -0.014497 -0.144244 0.452183 0.072 Uiso 0.489(4) 1 calc R U P A -1
H49B H -0.013777 -0.029068 0.511966 0.072 Uiso 0.489(4) 1 calc R U P A -1
C50 C -0.0453(5) -0.118(3) 0.4753(14) 0.062(6) Uani 0.489(4) 1 d D U P A -1
H50A H -0.052909 -0.044818 0.495402 0.074 Uiso 0.489(4) 1 calc R U P A -1
H50B H -0.041788 -0.190454 0.512539 0.074 Uiso 0.489(4) 1 calc R U P A -1
C51 C -0.0629(5) -0.172(3) 0.3991(15) 0.068(6) Uani 0.489(4) 1 d D U P A -1
H51A H -0.056012 -0.249191 0.379952 0.081 Uiso 0.489(4) 1 calc R U P A -1
H51B H -0.077789 -0.200694 0.408021 0.081 Uiso 0.489(4) 1 calc R U P A -1
C52 C -0.0675(4) -0.053(3) 0.3404(16) 0.064(5) Uani 0.489(4) 1 d D U P A -1
H52A H -0.078404 -0.082913 0.292850 0.077 Uiso 0.489(4) 1 calc R U P A -1
H52B H -0.074678 0.022590 0.359646 0.077 Uiso 0.489(4) 1 calc R U P A -1
C53 C -0.0445(5) -0.008(3) 0.3266(15) 0.060(4) Uani 0.489(4) 1 d D U P A -1
H53 H -0.037547 -0.090380 0.311258 0.072 Uiso 0.489(4) 1 calc R U P A -1
C54 C -0.0633(4) 0.115(3) 0.2152(14) 0.054(4) Uani 0.489(4) 1 d D U P A -1
H54 H -0.077251 0.069080 0.215267 0.065 Uiso 0.489(4) 1 calc R U P A -1
C55 C -0.0651(3) 0.207(2) 0.1542(9) 0.057(4) Uani 0.489(4) 1 d DG U P A -1
C56 C -0.0460(2) 0.276(2) 0.1422(10) 0.058(4) Uani 0.489(4) 1 d DG U P A -1
C57 C -0.0493(2) 0.365(2) 0.0818(10) 0.067(5) Uani 0.489(4) 1 d DG U P A -1
C58 C -0.0717(3) 0.384(2) 0.0333(9) 0.061(5) Uani 0.489(4) 1 d DG U P A -1
H58 H -0.073930 0.443846 -0.007523 0.073 Uiso 0.489(4) 1 calc R U P A -1
C59 C -0.0908(2) 0.315(2) 0.0453(10) 0.058(4) Uani 0.489(4) 1 d DG U P A -1
C60 C -0.0875(2) 0.227(2) 0.1058(10) 0.057(4) Uani 0.489(4) 1 d DG U P A -1
H60 H -0.100430 0.180549 0.113859 0.069 Uiso 0.489(4) 1 calc R U P A -1
C61 C -0.0277(5) 0.466(3) 0.0748(16) 0.073(6) Uani 0.489(4) 1 d D U P A -1
C62 C -0.0164(6) 0.539(4) 0.1424(17) 0.085(9) Uani 0.489(4) 1 d D U P A -1
H62A H -0.027176 0.604998 0.152440 0.128 Uiso 0.489(4) 1 calc R U P A -1
H62B H -0.011737 0.476500 0.184357 0.128 Uiso 0.489(4) 1 calc R U P A -1
H62C H -0.002503 0.584077 0.136040 0.128 Uiso 0.489(4) 1 calc R U P A -1
C63 C -0.0116(6) 0.367(4) 0.059(2) 0.102(10) Uani 0.489(4) 1 d D U P A -1
H63A H 0.001098 0.411968 0.045450 0.152 Uiso 0.489(4) 1 calc R U P A -1
H63B H -0.020068 0.309248 0.018009 0.152 Uiso 0.489(4) 1 calc R U P A -1
H63C H -0.005193 0.312163 0.103839 0.152 Uiso 0.489(4) 1 calc R U P A -1
C64 C -0.0397(6) 0.556(3) 0.0030(16) 0.076(8) Uani 0.489(4) 1 d D U P A -1
H64A H -0.054063 0.595569 0.008953 0.114 Uiso 0.489(4) 1 calc R U P A -1
H64B H -0.043490 0.499362 -0.041762 0.114 Uiso 0.489(4) 1 calc R U P A -1
H64C H -0.028949 0.626172 -0.002177 0.114 Uiso 0.489(4) 1 calc R U P A -1
C65 C -0.1522(3) 0.2658(19) -0.0804(12) 0.060(4) Uani 0.489(4) 1 d DG U P A -1
H65 H -0.163152 0.195563 -0.096090 0.072 Uiso 0.489(4) 1 calc R U P A -1
C66 C -0.1306(3) 0.2409(16) -0.0283(12) 0.061(4) Uani 0.489(4) 1 d DG U P A -1
H66 H -0.126934 0.153696 -0.008761 0.073 Uiso 0.489(4) 1 calc R U P A -1
C67 C -0.1145(2) 0.3448(19) -0.0051(10) 0.059(4) Uani 0.489(4) 1 d DG U P A -1
C68 C -0.1199(3) 0.4736(17) -0.0341(12) 0.063(4) Uani 0.489(4) 1 d DG U P A -1
H68 H -0.108990 0.543904 -0.018381 0.076 Uiso 0.489(4) 1 calc R U P A -1
C69 C -0.1415(3) 0.4986(17) -0.0862(12) 0.060(4) Uani 0.489(4) 1 d DG U P A -1
H69 H -0.145209 0.585774 -0.105710 0.073 Uiso 0.489(4) 1 calc R U P A -1
N70 N -0.1577(3) 0.395(2) -0.1093(10) 0.054(4) Uani 0.489(4) 1 d DG U P A -1
N3 N -0.0062(3) 0.087(2) 0.3805(10) 0.053(3) Uani 0.489(4) 1 d D U P A -1
N4 N -0.0451(3) 0.087(2) 0.2696(11) 0.055(3) Uani 0.489(4) 1 d D U P A -1
N5 N -0.0393(3) 0.4068(17) 0.3445(14) 0.065(4) Uani 0.489(4) 1 d D U P A -1
O13 O 0.0163(2) 0.2370(18) 0.2968(9) 0.053(3) Uani 0.489(4) 1 d D U P A -1
O14 O -0.0240(3) 0.2460(19) 0.1846(9) 0.062(4) Uani 0.489(4) 1 d D U P A -1
O15 O -0.0033(3) 0.0075(18) 0.2387(10) 0.061(5) Uani 0.489(4) 1 d D U P A -1
H1O H 0.010813 0.014316 0.229167 0.091 Uiso 0.489(4) 1 d R U P A -1
H2O H -0.014950 -0.032403 0.202482 0.091 Uiso 0.489(4) 1 d R U P A -1
O16 O -0.0216(3) 0.3387(16) 0.3238(10) 0.055(3) Uani 0.489(4) 1 d D U P A -1
O17 O -0.0360(5) 0.547(2) 0.3469(15) 0.116(9) Uani 0.489(4) 1 d D U P A -1
O18 O -0.0560(4) 0.331(2) 0.3666(13) 0.063(5) Uani 0.489(4) 1 d D U P A -1
Al1A Al -0.01647(14) 0.1980(17) 0.3017(5) 0.051(2) Uani 0.511(4) 1 d D U P A -2
C31A C 0.1305(3) 0.1888(19) 0.6212(8) 0.046(4) Uani 0.511(4) 1 d DG U P A -2
H31A H 0.134734 0.243917 0.664261 0.055 Uiso 0.511(4) 1 calc R U P A -2
C32A C 0.1089(3) 0.2072(18) 0.5679(9) 0.051(4) Uani 0.511(4) 1 d DG U P A -2
H32A H 0.098527 0.274733 0.574796 0.061 Uiso 0.511(4) 1 calc R U P A -2
C33A C 0.1025(2) 0.126(2) 0.5042(8) 0.051(3) Uani 0.511(4) 1 d DG U P A -2
C34A C 0.1178(3) 0.0257(18) 0.4940(9) 0.048(4) Uani 0.511(4) 1 d DG U P A -2
H34A H 0.113529 -0.029457 0.450943 0.058 Uiso 0.511(4) 1 calc R U P A -2
C35A C 0.1394(2) 0.0073(17) 0.5473(10) 0.046(4) Uani 0.511(4) 1 d DG U P A -2
H35A H 0.149735 -0.060274 0.540408 0.055 Uiso 0.511(4) 1 calc R U P A -2
N36A N 0.1457(2) 0.0888(19) 0.6110(9) 0.043(3) Uani 0.511(4) 1 d DG U P A -2
C37A C 0.0780(2) 0.134(2) 0.4464(8) 0.053(3) Uani 0.511(4) 1 d DG U P A -2
C38A C 0.0601(2) 0.207(2) 0.4635(8) 0.051(4) Uani 0.511(4) 1 d DG U P A -2
H38A H 0.062976 0.252298 0.509812 0.061 Uiso 0.511(4) 1 calc R U P A -2
C39A C 0.0379(2) 0.212(2) 0.4121(9) 0.049(3) Uani 0.511(4) 1 d DG U P A -2
C40A C 0.0336(2) 0.145(2) 0.3436(8) 0.057(3) Uani 0.511(4) 1 d DG U P A -2
C41A C 0.0515(3) 0.073(2) 0.3265(8) 0.062(4) Uani 0.511(4) 1 d DG U P A -2
C42A C 0.0737(2) 0.067(2) 0.3779(9) 0.058(4) Uani 0.511(4) 1 d DG U P A -2
H42A H 0.085873 0.017998 0.366276 0.069 Uiso 0.511(4) 1 calc R U P A -2
C43A C 0.0474(4) -0.031(3) 0.2546(14) 0.069(6) Uani 0.511(4) 1 d D U P A -2
C44A C 0.0659(5) -0.104(3) 0.2492(18) 0.088(9) Uani 0.511(4) 1 d D U P A -2
H44D H 0.068086 -0.180303 0.283479 0.131 Uiso 0.511(4) 1 calc R U P A -2
H44E H 0.079979 -0.048839 0.262183 0.131 Uiso 0.511(4) 1 calc R U P A -2
H44F H 0.063121 -0.137072 0.197933 0.131 Uiso 0.511(4) 1 calc R U P A -2
C45A C 0.0406(5) 0.049(4) 0.1948(14) 0.093(9) Uani 0.511(4) 1 d D U P A -2
H45D H 0.053430 0.108547 0.193247 0.139 Uiso 0.511(4) 1 calc R U P A -2
H45E H 0.036322 -0.005615 0.149298 0.139 Uiso 0.511(4) 1 calc R U P A -2
H45F H 0.027128 0.101210 0.198123 0.139 Uiso 0.511(4) 1 calc R U P A -2
C46A C 0.0294(5) -0.111(3) 0.2538(16) 0.075(7) Uani 0.511(4) 1 d D U P A -2
H46D H 0.033642 -0.170999 0.296793 0.090 Uiso 0.511(4) 1 calc R U P A -2
H46E H 0.016003 -0.056174 0.256459 0.090 Uiso 0.511(4) 1 calc R U P A -2
H46F H 0.025197 -0.162999 0.207634 0.090 Uiso 0.511(4) 1 calc R U P A -2
C47A C 0.0202(4) 0.288(3) 0.4320(13) 0.050(4) Uani 0.511(4) 1 d D U P A -2
H47A H 0.025187 0.340748 0.475894 0.060 Uiso 0.511(4) 1 calc R U P A -2
C48A C -0.0171(4) 0.397(3) 0.4162(13) 0.051(4) Uani 0.511(4) 1 d D U P A -2
H48A H -0.016311 0.477465 0.385578 0.061 Uiso 0.511(4) 1 calc R U P A -2
C49A C -0.0111(4) 0.443(3) 0.4986(14) 0.053(5) Uani 0.511(4) 1 d D U P A -2
H49C H -0.008549 0.362684 0.530956 0.063 Uiso 0.511(4) 1 calc R U P A -2
H49D H 0.003790 0.492804 0.510420 0.063 Uiso 0.511(4) 1 calc R U P A -2
C50A C -0.0290(4) 0.527(3) 0.5166(15) 0.055(5) Uani 0.511(4) 1 d D U P A -2
H50C H -0.028456 0.616344 0.495165 0.067 Uiso 0.511(4) 1 calc R U P A -2
H50D H -0.025166 0.536299 0.571481 0.067 Uiso 0.511(4) 1 calc R U P A -2
C51A C -0.0549(4) 0.468(3) 0.4860(14) 0.054(5) Uani 0.511(4) 1 d D U P A -2
H51C H -0.056349 0.385030 0.512867 0.065 Uiso 0.511(4) 1 calc R U P A -2
H51D H -0.066282 0.533522 0.494937 0.065 Uiso 0.511(4) 1 calc R U P A -2
C52A C -0.0604(4) 0.439(3) 0.3992(13) 0.052(4) Uani 0.511(4) 1 d D U P A -2
H52C H -0.076426 0.402894 0.380114 0.062 Uiso 0.511(4) 1 calc R U P A -2
H52D H -0.059504 0.522720 0.372119 0.062 Uiso 0.511(4) 1 calc R U P A -2
C53A C -0.0427(4) 0.338(3) 0.3857(14) 0.050(4) Uani 0.511(4) 1 d D U P A -2
H53A H -0.043564 0.257557 0.416619 0.060 Uiso 0.511(4) 1 calc R U P A -2
C54A C -0.0641(4) 0.305(3) 0.2560(13) 0.053(5) Uani 0.511(4) 1 d D U P A -2
H54A H -0.076569 0.353062 0.266201 0.063 Uiso 0.511(4) 1 calc R U P A -2
C55A C -0.0683(3) 0.256(2) 0.1802(7) 0.055(4) Uani 0.511(4) 1 d DG U P A -2
C56A C -0.0529(3) 0.169(2) 0.1583(8) 0.055(3) Uani 0.511(4) 1 d DG U P A -2
C57A C -0.0582(3) 0.1244(19) 0.0841(8) 0.058(4) Uani 0.511(4) 1 d DG U P A -2
C58A C -0.0788(3) 0.166(2) 0.0319(7) 0.056(4) Uani 0.511(4) 1 d DG U P A -2
H58A H -0.082326 0.136287 -0.018297 0.068 Uiso 0.511(4) 1 calc R U P A -2
C59A C -0.0941(3) 0.253(2) 0.0537(8) 0.057(4) Uani 0.511(4) 1 d DG U P A -2
C60A C -0.0889(3) 0.298(2) 0.1279(8) 0.056(4) Uani 0.511(4) 1 d DG U P A -2
H60A H -0.099237 0.356475 0.142655 0.067 Uiso 0.511(4) 1 calc R U P A -2
C61A C -0.0437(4) -0.004(3) 0.0613(14) 0.069(6) Uani 0.511(4) 1 d D U P A -2
C62A C -0.0408(5) -0.117(3) 0.1112(16) 0.069(7) Uani 0.511(4) 1 d D U P A -2
H62D H -0.030103 -0.093468 0.159678 0.104 Uiso 0.511(4) 1 calc R U P A -2
H62E H -0.055962 -0.142381 0.117874 0.104 Uiso 0.511(4) 1 calc R U P A -2
H62F H -0.034378 -0.192642 0.090013 0.104 Uiso 0.511(4) 1 calc R U P A -2
C63A C -0.0597(7) -0.036(4) -0.0124(17) 0.102(11) Uani 0.511(4) 1 d D U P A -2
H63D H -0.050664 -0.063189 -0.046396 0.153 Uiso 0.511(4) 1 calc R U P A -2
H63E H -0.068951 0.043354 -0.032528 0.153 Uiso 0.511(4) 1 calc R U P A -2
H63F H -0.070152 -0.108354 -0.007455 0.153 Uiso 0.511(4) 1 calc R U P A -2
C64A C -0.0205(5) 0.071(4) 0.0557(19) 0.092(9) Uani 0.511(4) 1 d D U P A -2
H64D H -0.012414 0.109189 0.104282 0.139 Uiso 0.511(4) 1 calc R U P A -2
H64E H -0.024663 0.141741 0.018304 0.139 Uiso 0.511(4) 1 calc R U P A -2
H64F H -0.010140 0.006767 0.040972 0.139 Uiso 0.511(4) 1 calc R U P A -2
C65A C -0.1438(3) 0.270(2) -0.1257(8) 0.058(4) Uani 0.511(4) 1 d DG U P A -2
H65A H -0.149902 0.219273 -0.169670 0.070 Uiso 0.511(4) 1 calc R U P A -2
C66A C -0.1238(3) 0.2270(18) -0.0714(10) 0.059(4) Uani 0.511(4) 1 d DG U P A -2
H66A H -0.116275 0.146719 -0.078674 0.071 Uiso 0.511(4) 1 calc R U P A -2
C67A C -0.1148(3) 0.302(2) -0.0063(9) 0.059(4) Uani 0.511(4) 1 d DG U P A -2
C68A C -0.1259(3) 0.4211(19) 0.0045(9) 0.062(4) Uani 0.511(4) 1 d DG U P A -2
H68A H -0.119797 0.472083 0.048542 0.074 Uiso 0.511(4) 1 calc R U P A -2
C69A C -0.1459(3) 0.4644(18) -0.0498(10) 0.059(4) Uani 0.511(4) 1 d DG U P A -2
H69A H -0.153424 0.544639 -0.042453 0.071 Uiso 0.511(4) 1 calc R U P A -2
N70A N -0.1549(3) 0.389(2) -0.1148(9) 0.053(4) Uani 0.511(4) 1 d DG U P A -2
N3A N -0.0020(3) 0.294(2) 0.3966(10) 0.046(3) Uani 0.511(4) 1 d D U P A -2
N4A N -0.0456(3) 0.292(2) 0.3112(11) 0.056(4) Uani 0.511(4) 1 d D U P A -2
N5A N -0.0396(3) -0.0363(17) 0.3563(15) 0.063(4) Uani 0.511(4) 1 d D U P A -2
O13A O 0.0125(2) 0.1421(18) 0.2943(8) 0.055(3) Uani 0.511(4) 1 d D U P A -2
O14A O -0.0325(3) 0.1292(17) 0.2079(9) 0.057(3) Uani 0.511(4) 1 d D U P A -2
O15A O -0.0098(3) 0.3706(18) 0.2470(10) 0.069(5) Uani 0.511(4) 1 d D U P A -2
H3O H 0.002546 0.364392 0.227108 0.103 Uiso 0.511(4) 1 d R U P A -2
H4O H -0.022695 0.413293 0.218572 0.103 Uiso 0.511(4) 1 d R U P A -2
O16A O -0.0205(3) 0.0421(16) 0.3514(10) 0.055(3) Uani 0.511(4) 1 d D U P A -2
O17A O -0.0598(3) 0.037(2) 0.3529(13) 0.071(5) Uani 0.511(4) 1 d D U P A -2
O18A O -0.0376(5) -0.176(2) 0.3482(15) 0.098(7) Uani 0.511(4) 1 d D U P A -2
O1 O 0.21776(14) 0.1852(8) 0.7457(5) 0.0321(19) Uani 1 1 d . . . . .
O2 O 0.19425(17) 0.2988(9) 0.6534(5) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.19197(15) -0.0478(10) 0.6013(4) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.23059(16) -0.0077(9) 0.6253(4) 0.036(2) Uani 1 1 d . . . . .
O6 O 0.27149(14) 0.8512(8) 0.7462(4) 0.0299(19) Uani 1 1 d . . . . .
O7 O 0.29344(19) 0.7352(10) 0.8424(5) 0.054(3) Uani 1 1 d . . . . .
O8 O 0.22798(15) -0.3351(9) 0.2893(4) 0.0337(19) Uani 1 1 d . . . . .
O9 O 0.19224(16) -0.4118(10) 0.2840(5) 0.043(2) Uani 1 1 d . . . . .
O11 O 0.19785(16) -0.4270(12) 0.1094(4) 0.049(3) Uani 1 1 d . . . . .
O12 O 0.23665(14) -0.4269(10) 0.1315(4) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.18577(15) -0.0796(11) -0.2217(5) 0.042(2) Uani 1 1 d . . . . .
O20 O 0.22312(15) -0.1163(10) -0.2163(5) 0.038(2) Uani 1 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O19 Cd1 O4 99.6(4) 1_556 .
O19 Cd1 N36 110.4(6) 1_556 .
O4 Cd1 N36 88.9(5) . .
O19 Cd1 N36A 111.9(6) 1_556 .
O4 Cd1 N36A 86.8(5) . .
O19 Cd1 O1 97.2(3) 1_556 .
O4 Cd1 O1 102.5(3) . .
N36 Cd1 O1 148.1(6) . .
N36A Cd1 O1 147.7(6) . .
O19 Cd1 O3A 83.5(11) 1_556 .
O4 Cd1 O3A 175.4(8) . .
N36A Cd1 O3A 89.0(9) . .
O1 Cd1 O3A 80.3(11) . .
O19 Cd1 O3 79.3(13) 1_556 .
O4 Cd1 O3 175.3(12) . .
N36 Cd1 O3 87.2(10) . .
O1 Cd1 O3 82.2(12) . .
O19 Cd1 O2 149.2(3) 1_556 .
O4 Cd1 O2 98.7(3) . .
N36 Cd1 O2 94.5(6) . .
N36A Cd1 O2 93.6(6) . .
O1 Cd1 O2 54.6(3) . .
O3A Cd1 O2 79.9(13) . .
O3 Cd1 O2 84.3(14) . .
O19 Cd1 C19 124.3(4) 1_556 .
O4 Cd1 C19 102.7(3) . .
N36 Cd1 C19 120.4(7) . .
N36A Cd1 C19 119.7(6) . .
O1 Cd1 C19 28.2(3) . .
O3A Cd1 C19 78.1(13) . .
O3 Cd1 C19 81.6(14) . .
O2 Cd1 C19 26.4(3) . .
O5 Cd2 O12 177.5(4) 4_546 .
O5 Cd2 O20 94.2(3) 4_546 4_545
O12 Cd2 O20 87.8(3) . 4_545
O5 Cd2 O8 85.8(3) 4_546 .
O12 Cd2 O8 92.3(3) . .
O20 Cd2 O8 177.2(4) 4_545 .
O5 Cd2 O6 88.0(3) 4_546 4_536
O12 Cd2 O6 93.6(3) . 4_536
O20 Cd2 O6 88.0(3) 4_545 4_536
O8 Cd2 O6 89.2(3) . 4_536
O5 Cd2 O1 89.2(3) 4_546 4_546
O12 Cd2 O1 89.5(3) . 4_546
O20 Cd2 O1 84.8(3) 4_545 4_546
O8 Cd2 O1 98.0(3) . 4_546
O6 Cd2 O1 172.1(3) 4_536 4_546
O9 Cd3 O11 99.3(4) . .
O9 Cd3 O6 95.2(3) . 4_536
O11 Cd3 O6 103.2(3) . 4_536
O9 Cd3 O7 148.9(3) . 4_536
O11 Cd3 O7 98.1(4) . 4_536
O6 Cd3 O7 55.7(3) 4_536 4_536
O9 Cd3 O10A 81.4(7) . .
O11 Cd3 O10A 172.3(6) . .
O6 Cd3 O10A 84.3(7) 4_536 .
O7 Cd3 O10A 84.7(8) 4_536 .
O9 Cd3 O10 82(2) . .
O11 Cd3 O10 172.1(19) . .
O6 Cd3 O10 84(2) 4_536 .
O7 Cd3 O10 84(3) 4_536 .
O9 Cd3 C20 122.5(4) . 4_536
O11 Cd3 C20 104.5(4) . 4_536
O6 Cd3 C20 28.7(3) 4_536 4_536
O7 Cd3 C20 27.2(3) 4_536 4_536
O10 Cd3 C20 81(3) . 4_536
C2 C1 C6 120.0 . .
C2 C1 C20 120.6(7) . .
C6 C1 C20 119.4(7) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C19 120.1(7) . .
C5 C4 C19 119.9(7) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 C22 120.7(7) . .
C12 C7 C22 119.2(7) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C21 120.0(7) . .
C9 C10 C21 119.8(7) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 120.0 . .
C14 C13 H13 120.0 . .
C18 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C24 119.7(7) . .
C16 C15 C24 120.3(7) . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 C23 120.2(7) . .
C13 C18 C23 119.8(7) . .
O2 C19 O1 121.1(11) . .
O2 C19 C4 122.1(10) . .
O1 C19 C4 116.6(10) . .
O2 C19 Cd1 64.2(7) . .
O1 C19 Cd1 57.0(6) . .
C4 C19 Cd1 170.5(8) . .
O7 C20 O6 121.4(11) . .
O7 C20 C1 120.7(10) . .
O6 C20 C1 117.9(10) . .
O7 C20 Cd3 62.8(7) . 4_566
O6 C20 Cd3 59.3(6) . 4_566
C1 C20 Cd3 168.8(9) . 4_566
O4 C21 O5 129.3(11) . .
O4 C21 C10 115.2(10) . .
O5 C21 C10 115.5(10) . .
O8 C22 O9 127.2(12) . .
O8 C22 C7 119.3(11) . .
O9 C22 C7 113.5(10) . .
O12 C23 O11 125.3(11) . .
O12 C23 C18 118.3(11) . .
O11 C23 C18 116.4(10) . .
O19 C24 O20 125.5(11) . .
O19 C24 C15 116.9(10) . .
O20 C24 C15 117.5(11) . .
O3 C25 N1 133(3) . .
O3 C25 H25 113.3 . .
N1 C25 H25 113.3 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 N1 C27 125(2) . .
C25 N1 C26 117.7(17) . .
C27 N1 C26 117(2) . .
C25 O3 Cd1 123.0(18) . .
O3A C25A N1A 130(2) . .
O3A C25A H25A 115.2 . .
N1A C25A H25A 115.2 . .
N1A C26A H26D 109.5 . .
N1A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
N1A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
N1A C27A H27D 109.5 . .
N1A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
N1A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C25A N1A C27A 125(2) . .
C25A N1A C26A 116.4(16) . .
C27A N1A C26A 118(2) . .
C25A O3A Cd1 112.1(16) . .
O10 C28 N2 129(4) . .
O10 C28 H28 115.4 . .
N2 C28 H28 115.4 . .
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 N2 C29 122.2(19) . .
C28 N2 C30 121(2) . .
C29 N2 C30 117(2) . .
C28 O10 Cd3 143(4) . .
O10A C28A N2A 128.2(18) . .
O10A C28A H28A 115.9 . .
N2A C28A H28A 115.9 . .
N2A C29A H29D 109.5 . .
N2A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
N2A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
N2A C30A H30D 109.5 . .
N2A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
N2A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C28A N2A C29A 120.7(16) . .
C28A N2A C30A 121.9(18) . .
C29A N2A C30A 117.3(19) . .
C28A O10A Cd3 115.1(13) . .
O13 Al1 O16 91.2(10) . .
O13 Al1 O14 93.2(9) . .
O16 Al1 O14 93.4(10) . .
O13 Al1 N3 92.3(8) . .
O16 Al1 N3 93.1(9) . .
O14 Al1 N3 171.4(12) . .
O13 Al1 N4 169.9(12) . .
O16 Al1 N4 97.8(9) . .
O14 Al1 N4 90.9(8) . .
N3 Al1 N4 82.6(9) . .
O13 Al1 O15 84.5(8) . .
O16 Al1 O15 175.7(9) . .
O14 Al1 O15 87.1(8) . .
N3 Al1 O15 86.8(10) . .
N4 Al1 O15 86.5(10) . .
C32 C31 N36 120.0 . .
C32 C31 H31 120.0 . .
N36 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C37 117.8(10) . .
C32 C33 C37 121.1(10) . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
N36 C35 C34 120.0 . .
N36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 N36 C31 120.0 . .
C35 N36 Cd1 114.8(9) . .
C31 N36 Cd1 125.2(9) . .
C38 C37 C42 120.0 . .
C38 C37 C33 119.2(11) . .
C42 C37 C33 120.8(11) . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C47 117.4(12) . .
C40 C39 C47 122.4(12) . .
O13 C40 C41 115.8(12) . .
O13 C40 C39 124.2(12) . .
C41 C40 C39 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 C43 118.4(11) . .
C40 C41 C43 121.6(11) . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
C44 C43 C46 110.1(16) . .
C44 C43 C45 109.3(16) . .
C46 C43 C45 109.1(16) . .
C44 C43 C41 118(2) . .
C46 C43 C41 106(2) . .
C45 C43 C41 104(2) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N3 C47 C39 126(2) . .
N3 C47 H47 117.0 . .
C39 C47 H47 117.0 . .
N3 C48 C49 119.4(19) . .
N3 C48 C53 104.8(19) . .
C49 C48 C53 113(2) . .
N3 C48 H48 106.4 . .
C49 C48 H48 106.4 . .
C53 C48 H48 106.4 . .
C50 C49 C48 114(2) . .
C50 C49 H49A 108.8 . .
C48 C49 H49A 108.8 . .
C50 C49 H49B 108.8 . .
C48 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
C49 C50 C51 113(2) . .
C49 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
C49 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
C52 C51 C50 107(2) . .
C52 C51 H51A 110.3 . .
C50 C51 H51A 110.3 . .
C52 C51 H51B 110.3 . .
C50 C51 H51B 110.3 . .
H51A C51 H51B 108.5 . .
C53 C52 C51 110(2) . .
C53 C52 H52A 109.6 . .
C51 C52 H52A 109.6 . .
C53 C52 H52B 109.6 . .
C51 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
N4 C53 C52 119(2) . .
N4 C53 C48 110(2) . .
C52 C53 C48 110(2) . .
N4 C53 H53 105.5 . .
C52 C53 H53 105.5 . .
C48 C53 H53 105.5 . .
N4 C54 C55 128(2) . .
N4 C54 H54 116.1 . .
C55 C54 H54 116.1 . .
C56 C55 C60 120.0 . .
C56 C55 C54 123.8(13) . .
C60 C55 C54 116.2(13) . .
O14 C56 C57 120.3(13) . .
O14 C56 C55 119.4(13) . .
C57 C56 C55 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 C61 120.5(11) . .
C58 C57 C61 118.7(11) . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 C67 118.1(11) . .
C60 C59 C67 121.8(11) . .
C59 C60 C55 120.0 . .
C59 C60 H60 120.0 . .
C55 C60 H60 120.0 . .
C62 C61 C63 110(2) . .
C62 C61 C64 116(2) . .
C63 C61 C64 112(3) . .
C62 C61 C57 115(2) . .
C63 C61 C57 99(2) . .
C64 C61 C57 103.4(18) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 N70 120.0 . .
C66 C65 H65 120.0 . .
N70 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 C59 120.1(11) . .
C66 C67 C59 119.7(11) . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
N70 C69 C68 120.0 . .
N70 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
C69 N70 C65 120.0 . .
C47 N3 C48 120.8(19) . .
C47 N3 Al1 125.2(17) . .
C48 N3 Al1 113.7(13) . .
C54 N4 C53 125(2) . .
C54 N4 Al1 122.3(18) . .
C53 N4 Al1 112.7(14) . .
O16 N5 O18 117.9(16) . .
O16 N5 O17 112.5(17) . .
O18 N5 O17 129(2) . .
C40 O13 Al1 129.7(13) . .
C56 O14 Al1 129.1(15) . .
Al1 O15 H1O 114.8 . .
Al1 O15 H2O 113.3 . .
H1O O15 H2O 116.2 . .
N5 O16 Al1 144.1(13) . .
O13A Al1A O16A 92.0(10) . .
O13A Al1A O14A 93.6(9) . .
O16A Al1A O14A 93.0(10) . .
O13A Al1A N3A 91.7(7) . .
O16A Al1A N3A 92.7(9) . .
O14A Al1A N3A 172.1(11) . .
O13A Al1A N4A 169.7(12) . .
O16A Al1A N4A 96.6(9) . .
O14A Al1A N4A 91.5(8) . .
N3A Al1A N4A 82.4(9) . .
O13A Al1A O15A 84.5(8) . .
O16A Al1A O15A 176.5(9) . .
O14A Al1A O15A 88.1(8) . .
N3A Al1A O15A 86.6(9) . .
N4A Al1A O15A 86.7(10) . .
C32A C31A N36A 120.0 . .
C32A C31A H31A 120.0 . .
N36A C31A H31A 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A H32A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A C37A 117.7(10) . .
C32A C33A C37A 122.1(10) . .
C33A C34A C35A 120.0 . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C34A C35A N36A 120.0 . .
C34A C35A H35A 120.0 . .
N36A C35A H35A 120.0 . .
C35A N36A C31A 120.0 . .
C35A N36A Cd1 119.7(8) . .
C31A N36A Cd1 119.8(8) . .
C38A C37A C42A 120.0 . .
C38A C37A C33A 120.0(10) . .
C42A C37A C33A 120.0(10) . .
C39A C38A C37A 120.0 . .
C39A C38A H38A 120.0 . .
C37A C38A H38A 120.0 . .
C38A C39A C40A 120.0 . .
C38A C39A C47A 117.9(12) . .
C40A C39A C47A 122.1(12) . .
O13A C40A C41A 117.6(11) . .
O13A C40A C39A 122.3(11) . .
C41A C40A C39A 120.0 . .
C42A C41A C40A 120.0 . .
C42A C41A C43A 115.1(10) . .
C40A C41A C43A 124.1(11) . .
C41A C42A C37A 120.0 . .
C41A C42A H42A 120.0 . .
C37A C42A H42A 120.0 . .
C46A C43A C45A 107(2) . .
C46A C43A C44A 111(2) . .
C45A C43A C44A 109(2) . .
C46A C43A C41A 108.5(19) . .
C45A C43A C41A 104(2) . .
C44A C43A C41A 117(2) . .
C43A C44A H44D 109.5 . .
C43A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C43A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C43A C45A H45D 109.5 . .
C43A C45A H45E 109.5 . .
H45D C45A H45E 109.5 . .
C43A C45A H45F 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
C43A C46A H46D 109.5 . .
C43A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C43A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
N3A C47A C39A 127(2) . .
N3A C47A H47A 116.3 . .
C39A C47A H47A 116.3 . .
N3A C48A C49A 117.5(17) . .
N3A C48A C53A 104.1(19) . .
C49A C48A C53A 114(2) . .
N3A C48A H48A 107.0 . .
C49A C48A H48A 107.0 . .
C53A C48A H48A 107.0 . .
C50A C49A C48A 114.5(19) . .
C50A C49A H49C 108.6 . .
C48A C49A H49C 108.6 . .
C50A C49A H49D 108.6 . .
C48A C49A H49D 108.6 . .
H49C C49A H49D 107.6 . .
C49A C50A C51A 114(2) . .
C49A C50A H50C 108.8 . .
C51A C50A H50C 108.8 . .
C49A C50A H50D 108.8 . .
C51A C50A H50D 108.8 . .
H50C C50A H50D 107.7 . .
C52A C51A C50A 110(2) . .
C52A C51A H51C 109.8 . .
C50A C51A H51C 109.8 . .
C52A C51A H51D 109.8 . .
C50A C51A H51D 109.8 . .
H51C C51A H51D 108.2 . .
C53A C52A C51A 109.5(18) . .
C53A C52A H52C 109.8 . .
C51A C52A H52C 109.8 . .
C53A C52A H52D 109.8 . .
C51A C52A H52D 109.8 . .
H52C C52A H52D 108.2 . .
N4A C53A C52A 118.2(19) . .
N4A C53A C48A 108(2) . .
C52A C53A C48A 109(2) . .
N4A C53A H53A 106.9 . .
C52A C53A H53A 106.9 . .
C48A C53A H53A 106.9 . .
N4A C54A C55A 128(2) . .
N4A C54A H54A 115.9 . .
C55A C54A H54A 115.9 . .
C56A C55A C60A 120.0 . .
C56A C55A C54A 123.1(13) . .
C60A C55A C54A 116.9(13) . .
O14A C56A C57A 119.0(12) . .
O14A C56A C55A 121.0(12) . .
C57A C56A C55A 120.0 . .
C58A C57A C56A 120.0 . .
C58A C57A C61A 118.0(10) . .
C56A C57A C61A 120.5(11) . .
C59A C58A C57A 120.0 . .
C59A C58A H58A 120.0 . .
C57A C58A H58A 120.0 . .
C58A C59A C60A 120.0 . .
C58A C59A C67A 117.1(10) . .
C60A C59A C67A 122.8(10) . .
C59A C60A C55A 120.0 . .
C59A C60A H60A 120.0 . .
C55A C60A H60A 120.0 . .
C62A C61A C63A 111(2) . .
C62A C61A C64A 117(2) . .
C63A C61A C64A 113(3) . .
C62A C61A C57A 115(2) . .
C63A C61A C57A 99.0(19) . .
C64A C61A C57A 99.8(19) . .
C61A C62A H62D 109.5 . .
C61A C62A H62E 109.5 . .
H62D C62A H62E 109.5 . .
C61A C62A H62F 109.5 . .
H62D C62A H62F 109.5 . .
H62E C62A H62F 109.5 . .
C61A C63A H63D 109.5 . .
C61A C63A H63E 109.5 . .
H63D C63A H63E 109.5 . .
C61A C63A H63F 109.5 . .
H63D C63A H63F 109.5 . .
H63E C63A H63F 109.5 . .
C61A C64A H64D 109.5 . .
C61A C64A H64E 109.5 . .
H64D C64A H64E 109.5 . .
C61A C64A H64F 109.5 . .
H64D C64A H64F 109.5 . .
H64E C64A H64F 109.5 . .
C66A C65A N70A 120.0 . .
C66A C65A H65A 120.0 . .
N70A C65A H65A 120.0 . .
C67A C66A C65A 120.0 . .
C67A C66A H66A 120.0 . .
C65A C66A H66A 120.0 . .
C66A C67A C68A 120.0 . .
C66A C67A C59A 120.3(10) . .
C68A C67A C59A 119.7(10) . .
C69A C68A C67A 120.0 . .
C69A C68A H68A 120.0 . .
C67A C68A H68A 120.0 . .
C68A C69A N70A 120.0 . .
C68A C69A H69A 120.0 . .
N70A C69A H69A 120.0 . .
C69A N70A C65A 120.0 . .
C47A N3A C48A 120.4(19) . .
C47A N3A Al1A 123.9(16) . .
C48A N3A Al1A 114.4(13) . .
C54A N4A C53A 126(2) . .
C54A N4A Al1A 122.8(18) . .
C53A N4A Al1A 111.3(14) . .
O17A N5A O16A 113.9(16) . .
O17A N5A O18A 127.7(19) . .
O16A N5A O18A 116.9(17) . .
C40A O13A Al1A 131.2(12) . .
C56A O14A Al1A 130.5(14) . .
Al1A O15A H3O 115.2 . .
Al1A O15A H4O 115.1 . .
H3O O15A H4O 116.2 . .
N5A O16A Al1A 135.9(13) . .
C19 O1 Cd1 94.8(7) . .
C19 O1 Cd2 127.5(8) . 4_556
Cd1 O1 Cd2 105.0(3) . 4_556
C19 O2 Cd1 89.4(7) . .
C21 O4 Cd1 126.8(8) . .
C21 O5 Cd2 133.0(7) . 4_556
C20 O6 Cd2 130.2(8) . 4_566
C20 O6 Cd3 92.0(7) . 4_566
Cd2 O6 Cd3 103.2(3) 4_566 4_566
C20 O7 Cd3 90.0(8) . 4_566
C22 O8 Cd2 138.3(9) . .
C22 O9 Cd3 119.8(8) . .
C23 O11 Cd3 130.9(8) . .
C23 O12 Cd2 135.3(8) . .
C24 O19 Cd1 117.6(8) . 1_554
C24 O20 Cd2 143.4(9) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O19 2.219(8) 1_556
Cd1 O4 2.239(8) .
Cd1 N36 2.248(9) .
Cd1 N36A 2.276(9) .
Cd1 O1 2.300(8) .
Cd1 O3A 2.416(10) .
Cd1 O3 2.420(11) .
Cd1 O2 2.459(9) .
Cd1 C19 2.732(12) .
Cd2 O5 2.217(7) 4_546
Cd2 O12 2.225(7) .
Cd2 O20 2.237(8) 4_545
Cd2 O8 2.254(8) .
Cd2 O6 2.285(8) 4_536
Cd2 O1 2.317(8) 4_546
Cd3 O9 2.189(9) .
Cd3 O11 2.191(9) .
Cd3 O6 2.326(8) 4_536
Cd3 O7 2.403(10) 4_536
Cd3 O10A 2.408(9) .
Cd3 O10 2.409(12) .
Cd3 C20 2.702(12) 4_536
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C20 1.489(13) .
C2 C3 1.3900 .
C2 H2 0.9400 .
C3 C4 1.3900 .
C3 H3 0.9400 .
C4 C5 1.3900 .
C4 C19 1.502(13) .
C5 C6 1.3900 .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C7 C22 1.534(13) .
C8 C9 1.3900 .
C8 H8 0.9400 .
C9 C10 1.3900 .
C9 H9 0.9400 .
C10 C11 1.3900 .
C10 C21 1.536(12) .
C11 C12 1.3900 .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C13 H13 0.9400 .
C14 C15 1.3900 .
C14 H14 0.9400 .
C15 C16 1.3900 .
C15 C24 1.498(12) .
C16 C17 1.3900 .
C16 H16 0.9400 .
C17 C18 1.3900 .
C17 H17 0.9400 .
C18 C23 1.504(12) .
C19 O2 1.217(15) .
C19 O1 1.296(15) .
C20 O7 1.235(15) .
C20 O6 1.297(14) .
C21 O4 1.229(14) .
C21 O5 1.245(14) .
C22 O8 1.197(15) .
C22 O9 1.284(16) .
C23 O12 1.234(14) .
C23 O11 1.259(15) .
C24 O19 1.220(14) .
C24 O20 1.268(14) .
C25 O3 1.210(18) .
C25 N1 1.27(2) .
C25 H25 0.9400 .
C26 N1 1.51(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 N1 1.442(18) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C25A O3A 1.211(18) .
C25A N1A 1.27(2) .
C25A H25A 0.9400 .
C26A N1A 1.53(2) .
C26A H26D 0.9700 .
C26A H26E 0.9700 .
C26A H26F 0.9700 .
C27A N1A 1.43(2) .
C27A H27D 0.9700 .
C27A H27E 0.9700 .
C27A H27F 0.9700 .
C28 O10 1.22(2) .
C28 N2 1.24(2) .
C28 H28 0.9400 .
C29 N2 1.49(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 N2 1.502(18) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C28A O10A 1.23(2) .
C28A N2A 1.24(2) .
C28A H28A 0.9400 .
C29A N2A 1.49(2) .
C29A H29D 0.9700 .
C29A H29E 0.9700 .
C29A H29F 0.9700 .
C30A N2A 1.504(19) .
C30A H30D 0.9700 .
C30A H30E 0.9700 .
C30A H30F 0.9700 .
Al1 O13 1.837(16) .
Al1 O16 1.84(2) .
Al1 O14 1.862(17) .
Al1 N3 1.97(2) .
Al1 N4 2.00(2) .
Al1 O15 2.09(2) .
C31 C32 1.3900 .
C31 N36 1.3900 .
C31 H31 0.9400 .
C32 C33 1.3900 .
C32 H32 0.9400 .
C33 C34 1.3900 .
C33 C37 1.536(11) .
C34 C35 1.3900 .
C34 H34 0.9400 .
C35 N36 1.3900 .
C35 H35 0.9400 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9400 .
C39 C40 1.3900 .
C39 C47 1.41(2) .
C40 O13 1.319(14) .
C40 C41 1.3900 .
C41 C42 1.3900 .
C41 C43 1.64(3) .
C42 H42 0.9400 .
C43 C44 1.330(19) .
C43 C46 1.331(19) .
C43 C45 1.333(19) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 H45C 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 H46C 0.9700 .
C47 N3 1.29(2) .
C47 H47 0.9400 .
C48 N3 1.46(3) .
C48 C49 1.53(3) .
C48 C53 1.56(3) .
C48 H48 0.9900 .
C49 C50 1.45(3) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.60(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.57(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 C53 1.52(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 N4 1.41(3) .
C53 H53 0.9900 .
C54 N4 1.28(2) .
C54 C55 1.44(2) .
C54 H54 0.9400 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 O14 1.348(15) .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 C61 1.66(3) .
C58 C59 1.3900 .
C58 H58 0.9400 .
C59 C60 1.3900 .
C59 C67 1.477(12) .
C60 H60 0.9400 .
C61 C62 1.44(3) .
C61 C63 1.46(3) .
C61 C64 1.59(3) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 H62C 0.9700 .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 H63C 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C64 H64C 0.9700 .
C65 C66 1.3900 .
C65 N70 1.3900 .
C65 H65 0.9400 .
C66 C67 1.3900 .
C66 H66 0.9400 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C68 H68 0.9400 .
C69 N70 1.3900 .
C69 H69 0.9400 .
N5 O16 1.388(13) .
N5 O18 1.392(13) .
N5 O17 1.407(14) .
O15 H1O 0.9022 .
O15 H2O 0.9067 .
Al1A O13A 1.842(16) .
Al1A O16A 1.85(2) .
Al1A O14A 1.859(16) .
Al1A N3A 1.97(2) .
Al1A N4A 2.01(2) .
Al1A O15A 2.08(2) .
C31A C32A 1.3900 .
C31A N36A 1.3900 .
C31A H31A 0.9400 .
C32A C33A 1.3900 .
C32A H32A 0.9400 .
C33A C34A 1.3900 .
C33A C37A 1.544(10) .
C34A C35A 1.3900 .
C34A H34A 0.9400 .
C35A N36A 1.3900 .
C35A H35A 0.9400 .
C37A C38A 1.3900 .
C37A C42A 1.3900 .
C38A C39A 1.3900 .
C38A H38A 0.9400 .
C39A C40A 1.3900 .
C39A C47A 1.42(2) .
C40A O13A 1.322(14) .
C40A C41A 1.3900 .
C41A C42A 1.3900 .
C41A C43A 1.65(3) .
C42A H42A 0.9400 .
C43A C46A 1.325(19) .
C43A C45A 1.329(18) .
C43A C44A 1.338(19) .
C44A H44D 0.9700 .
C44A H44E 0.9700 .
C44A H44F 0.9700 .
C45A H45D 0.9700 .
C45A H45E 0.9700 .
C45A H45F 0.9700 .
C46A H46D 0.9700 .
C46A H46E 0.9700 .
C46A H46F 0.9700 .
C47A N3A 1.29(2) .
C47A H47A 0.9400 .
C48A N3A 1.47(3) .
C48A C49A 1.53(3) .
C48A C53A 1.57(3) .
C48A H48A 0.9900 .
C49A C50A 1.46(3) .
C49A H49C 0.9800 .
C49A H49D 0.9800 .
C50A C51A 1.59(3) .
C50A H50C 0.9800 .
C50A H50D 0.9800 .
C51A C52A 1.57(3) .
C51A H51C 0.9800 .
C51A H51D 0.9800 .
C52A C53A 1.52(3) .
C52A H52C 0.9800 .
C52A H52D 0.9800 .
C53A N4A 1.41(3) .
C53A H53A 0.9900 .
C54A N4A 1.28(2) .
C54A C55A 1.44(2) .
C54A H54A 0.9400 .
C55A C56A 1.3900 .
C55A C60A 1.3900 .
C56A O14A 1.354(15) .
C56A C57A 1.3900 .
C57A C58A 1.3900 .
C57A C61A 1.66(3) .
C58A C59A 1.3900 .
C58A H58A 0.9400 .
C59A C60A 1.3900 .
C59A C67A 1.485(11) .
C60A H60A 0.9400 .
C61A C62A 1.43(3) .
C61A C63A 1.46(3) .
C61A C64A 1.59(3) .
C62A H62D 0.9700 .
C62A H62E 0.9700 .
C62A H62F 0.9700 .
C63A H63D 0.9700 .
C63A H63E 0.9700 .
C63A H63F 0.9700 .
C64A H64D 0.9700 .
C64A H64E 0.9700 .
C64A H64F 0.9700 .
C65A C66A 1.3900 .
C65A N70A 1.3900 .
C65A H65A 0.9400 .
C66A C67A 1.3900 .
C66A H66A 0.9400 .
C67A C68A 1.3900 .
C68A C69A 1.3900 .
C68A H68A 0.9400 .
C69A N70A 1.3900 .
C69A H69A 0.9400 .
N5A O17A 1.389(13) .
N5A O16A 1.394(13) .
N5A O18A 1.405(14) .
O15A H3O 0.9044 .
O15A H4O 0.9035 .
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 0.127 -0.213 0.192 671 190 ' '
2 0.373 0.188 0.497 671 191 ' '
3 0.627 0.201 0.467 671 190 ' '
4 0.873 -0.270 0.862 671 191 ' '
5 0.495 0.199 0.673 17 5 ' '
6 0.505 0.199 0.327 17 5 ' '
7 0.500 0.288 1.000 40 20 ' '
8 0.005 0.699 0.327 17 5 ' '
9 0.995 0.699 0.673 17 5 ' '
10 0.000 0.788 0.000 40 20 ' '
