# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ni-3(In)
_database_code_depnum_ccdc_archive 'CCDC 2284767'
loop_
_audit_author_name
_audit_author_address
'thomas tdevic'
;CNRS
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
#=============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         
'C132 H60 In6 N12 Ni3 O26, 10 ( C5 H12 N), 30 (H2O)'
_chemical_formula_sum            'C172 H240 In6 N22 Ni3 O56'
_chemical_formula_weight         4376.37
_cell_formula_units_Z            2
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_chemical_name_mineral           Ni-3(In)
_cell_length_a                   28.5321(3)
_cell_length_b                   28.5321(3)
_cell_length_c                   29.1054(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20519.7(4)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   P3c1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'-x+y, -x, z '
'x, x-y, z+1/2 '

_exptl_crystal_description       polycristaline

#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Crystals multi-analyzer'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points         20000
_pd_meas_2theta_range_min        0.0000
_pd_meas_2theta_range_max        39.9980
_pd_meas_2theta_range_inc        0.002

#=============================================================================


#  REFINEMENT DATA

_refine_special_details          
'Structure solved from combining powder and single crystal data'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     'Thompson-Cox-Hastings pseudo-voigt function'
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.0435
_pd_proc_ls_prof_wR_factor       0.0653

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0320
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_number_reflns         2743
_refine_ls_number_structural_parameters 13
_refine_ls_number_profile_parameters 27


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.00
_pd_proc_2theta_range_max        30.00
_pd_proc_2theta_range_inc        0.002
_diffrn_radiation_wavelength     0.72610

_computing_structure_solution    'TOPAS + EXPO + SHELX'
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#============================================================================	  	 	 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ni Ni 6 0.90211 0.23506 0.26948 1 0.74(17)
In1 In 6 0.9976(13) 0.0731(10) 0.0059(5) 1 0.74(17)
In2 In 6 0.6662(13) 0.2615(10) 0.0272(5) 1 0.74(17)
O1 O 6 0.99738(3) 0.06494(7) 0.48470(9) 1 0.74(17)
O2 O 6 0.8908(7) 0.0221(14) 0.4476(19) 1 0.74(17)
O3 O 6 0.79796(9) 0.39160(3) 0.49298(11) 1 0.74(17)
O4 O 6 0.7353(19) 0.2770(7) 0.472(2) 1 0.74(17)
O5 O 6 0.682(2) 0.2141(2) 0.0761(18) 1 0.74(17)
O6 O 6 0.71711(10) 0.321540(11) 0.06672(9) 1 0.74(17)
O7 O 6 0.9549(13) 0.0779(14) 0.062(2) 1 0.74(17)
O8 O 6 1.04929(7) 0.14669(7) 0.03720(10) 1 0.74(17)
O9 O 2 1 0 0.04211 1 0.74(17)
O10 O 2 0.6666667 0.3333333 -0.00587 1 0.74(17)
C1 C 6 0.95381 0.18244 0.35145 1 0.74(17)
N1 N 6 0.90588 0.23669 0.33876 1 0.74(17)
C2 C 6 0.93391 0.2185183 0.3649561 1 0.74(17)
C3 C 6 0.9411892 0.239252 0.4088775 1 0.74(17)
C4 C 6 0.9162443 0.2721745 0.4099928 1 0.74(17)
C5 C 6 0.8953364 0.269428 0.3666808 1 0.74(17)
C6 C 6 0.86702 0.29879 0.35606 1 0.74(17)
N2 N 6 0.85624 0.27586 0.27425 1 0.74(17)
C7 C 6 0.8431857 0.2921102 0.3145822 1 0.74(17)
C8 C 6 0.8024286 0.3038138 0.3067268 1 0.74(17)
C9 C 6 0.7894543 0.2942772 0.2587707 1 0.74(17)
C10 C 6 0.8231229 0.2773633 0.2404254 1 0.74(17)
C11 C 6 0.81761 0.25493 0.19848 1 0.74(17)
N3 N 6 0.90011 0.24272 0.20334 1 0.74(17)
C12 C 6 0.8577933 0.2444475 0.1820302 1 0.74(17)
C13 C 6 0.8491212 0.2213196 0.1389661 1 0.74(17)
C14 C 6 0.8883055 0.2042661 0.1332313 1 0.74(17)
C15 C 6 0.9183859 0.2180768 0.1731622 1 0.74(17)
C16 C 6 0.95294 0.19802 0.18404 1 0.74(17)
N4 N 6 0.95724 0.21019 0.27267 1 0.74(17)
C17 C 6 0.9622652 0.1918373 0.2301083 1 0.74(17)
C18 C 6 0.9731708 0.150138 0.235185 1 0.74(17)
C19 C 6 0.9750169 0.1421644 0.2836775 1 0.74(17)
C20 C 6 0.96512 0.1795074 0.3050946 1 0.74(17)
C21 C 6 0.9644589 0.1495289 0.3876844 1 0.74(17)
C22 C 6 1.0164(4) 0.1699(7) 0.4062(10) 1 0.74(17)
C23 C 6 1.0261(4) 0.1400(7) 0.4391(10) 1 0.74(17)
C24 C 6 0.9838206 0.08969057 0.4535652 1 0.74(17)
C25 C 6 0.9319(4) 0.0693(7) 0.4351(10) 1 0.74(17)
C26 C 6 0.9222(4) 0.0992(7) 0.4021(10) 1 0.74(17)
C27 C 6 0.847204 0.3229209 0.3935183 1 0.74(17)
C28 C 6 0.8773(10) 0.3782(4) 0.4039(11) 1 0.74(17)
C29 C 6 0.8593(10) 0.4001(4) 0.4379(11) 1 0.74(17)
C30 C 6 0.811175 0.3667954 0.4616244 1 0.74(17)
C31 C 6 0.7811(10) 0.3115(4) 0.4513(11) 1 0.74(17)
C32 C 6 0.7991(10) 0.2896(4) 0.4172(11) 1 0.74(17)
C33 C 6 0.7894791 0.2718526 0.1623354 1 0.74(17)
C34 C 6 0.7472(11) 0.23245(11) 0.1358(9) 1 0.74(17)
C35 C 6 0.7217(11) 0.24783(11) 0.1029(9) 1 0.74(17)
C36 C 6 0.7383321 0.3026211 0.09661788 1 0.74(17)
C37 C 6 0.7806(11) 0.34203(11) 0.1232(9) 1 0.74(17)
C38 C 6 0.8061(11) 0.32664(11) 0.1561(9) 1 0.74(17)
C39 C 6 0.9802149 0.1851817 0.1441678 1 0.74(17)
C40 C 6 0.9525(7) 0.1352(7) 0.1216(10) 1 0.74(17)
C41 C 6 0.9773(7) 0.1236(7) 0.0854(10) 1 0.74(17)
C42 C 6 1.029806 0.1618394 0.07167277 1 0.74(17)
C43 C 6 1.0575(7) 0.2118(7) 0.0942(10) 1 0.74(17)
C44 C 6 1.0327(7) 0.2234(7) 0.1305(10) 1 0.74(17)
C11P1 C 6 0.1547323 0.1784985 0.1950093 1 0.74(17)
C12P1 C 6 0.2204055 0.2790524 0.2162896 1 0.74(17)
C21P1 C 6 0.1345547 0.1453383 0.151985 1 0.74(17)
C22P1 C 6 0.1793789 0.2972866 0.2159745 1 0.74(17)
H1P1 H 6 0.1876449 0.2388341 0.1570219 1 4
N1P1 N 6 0.20283 0.23248 0.18371 1 0.74(17)
H2P1 H 6 0.2338909 0.2333023 0.1709774 1 4
H111P1 H 6 0.1663139 0.1577092 0.2120314 1 4
H112P1 H 6 0.1331052 0.1831971 0.2173031 1 4
H121P1 H 6 0.2168057 0.2662884 0.2469573 1 4
H122P1 H 6 0.2585439 0.3018425 0.214362 1 4
H211P1 H 6 0.1426009 0.1157489 0.1531365 1 4
H212P1 H 6 0.09490404 0.1248026 0.1523036 1 4
H213P1 H 6 0.1409971 0.1692686 0.1256854 1 4
H221P1 H 6 0.1595603 0.2874267 0.2451401 1 4
H222P1 H 6 0.1979331 0.3368552 0.2179276 1 4
H223P1 H 6 0.1631649 0.2915855 0.1853367 1 4
C11P2 C 6 0.5295123 0.5843634 0.9149659 1 0.74(17)
C12P2 C 6 0.4996139 0.5466534 0.8323461 1 0.74(17)
C21P2 C 6 0.5067521 0.57276 0.9627428 1 0.74(17)
C22P2 C 6 0.458432 0.4956526 0.8090006 1 0.74(17)
N1P2 N 6 0.49119 0.54027 0.88334 1 0.74(17)
H1P2 H 6 0.4601703 0.5426898 0.8912724 1 4
H2P2 H 6 0.4793884 0.5038149 0.8915765 1 4
H111P2 H 6 0.5609813 0.5814561 0.9191677 1 4
H112P2 H 6 0.5444657 0.6181626 0.8995268 1 4
H121P2 H 6 0.4891193 0.5714411 0.8214337 1 4
H122P2 H 6 0.5373125 0.5661362 0.8259686 1 4
H211P2 H 6 0.5282053 0.5624251 0.9821264 1 4
H212P2 H 6 0.5142618 0.6066597 0.9775688 1 4
H213P2 H 6 0.4671473 0.553983 0.9612612 1 4
H221P2 H 6 0.4321045 0.5022656 0.7929296 1 4
H222P2 H 6 0.4752902 0.4879899 0.782923 1 4
H223P2 H 6 0.4497571 0.4645386 0.8287608 1 4
C11P3 C 6 -0.1394864 0.2522195 -0.1832227 0.740(6) 0.74(17)
C12P3 C 6 -0.07850035 0.2300315 -0.234413 0.740(6) 0.74(17)
C21P3 C 6 -0.1495335 0.2976663 -0.1948588 0.740(6) 0.74(17)
C22P3 C 6 -0.08079785 0.249006 -0.281985 0.740(6) 0.74(17)
N1P3 N 6 -0.08437 0.2659 -0.2 0.740(6) 0.74(17)
H1P3 H 6 -0.07117186 0.2621833 -0.1710594 0.740(6) 4
H2P3 H 6 -0.05910292 0.3026319 -0.2068667 0.740(6) 4
H111P3 H 6 -0.1662214 0.224022 -0.2016309 0.740(6) 4
H112P3 H 6 -0.1461311 0.2344464 -0.1543631 0.740(6) 4
H121P3 H 6 -0.04238662 0.2366859 -0.2337577 0.740(6) 4
H122P3 H 6 -0.09762824 0.1936653 -0.2238617 0.740(6) 4
H211P3 H 6 -0.1767969 0.2860476 -0.219233 0.740(6) 4
H212P3 H 6 -0.1689647 0.3030605 -0.1695173 0.740(6) 4
H213P3 H 6 -0.1152619 0.3320648 -0.1939638 0.740(6) 4
H221P3 H 6 -0.04483909 0.2652861 -0.2960917 0.740(6) 4
H222P3 H 6 -0.1010499 0.2176256 -0.3020844 0.740(6) 4
H223P3 H 6 -0.1047144 0.2644465 -0.282179 0.740(6) 4
C11P4 C 6 0.08109866 0.6843066 0.9137323 0.594(6) 0.74(17)
C12P4 C 6 0.097278 0.7790668 0.9374118 0.594(6) 0.74(17)
C21P4 C 6 0.1099815 0.6544699 0.9267981 0.594(6) 0.74(17)
C22P4 C 6 0.1056284 0.8117988 0.980098 0.594(6) 0.74(17)
H1P4 H 6 0.123421 0.7293896 0.9609885 0.594(6) 4
N1P4 N 6 0.08994 0.72491 0.95036 0.594(6) 0.74(17)
H2P4 H 6 0.06885275 0.7124842 0.97759 0.594(6) 4
H111P4 H 6 0.04454441 0.6557571 0.9146795 0.594(6) 4
H112P4 H 6 0.08202681 0.6994676 0.8844547 0.594(6) 4
H121P4 H 6 0.1313919 0.7999631 0.9228367 0.594(6) 4
H122P4 H 6 0.07354398 0.7746661 0.9127988 0.594(6) 4
H211P4 H 6 0.08340919 0.617137 0.935112 0.594(6) 4
H212P4 H 6 0.1259852 0.6482635 0.8993185 0.594(6) 4
H213P4 H 6 0.1427266 0.6786073 0.944204 0.594(6) 4
H221P4 H 6 0.1432787 0.841331 0.9814626 0.594(6) 4
H222P4 H 6 0.08677513 0.8324241 0.9769924 0.594(6) 4
H223P4 H 6 0.08526827 0.7876185 1.005526 0.594(6) 4
H3 H 6 0.9582107 0.2356523 0.4356283 1 4
H4 H 6 0.916749 0.2903737 0.4374821 1 4
H9 H 6 0.7620207 0.3000169 0.2461554 1 4
H8 H 6 0.7835857 0.315868 0.3258645 1 4
H13 H 6 0.8241009 0.2154815 0.1150622 1 4
H14 H 6 0.8892303 0.1871364 0.1055303 1 4
H18 H 6 0.9790268 0.1282043 0.2140507 1 4
H19 H 6 0.9820954 0.1149512 0.2946516 1 4
H22 H 6 1.0450(6) 0.2041(12) 0.3964(17) 1 4
H23 H 6 1.0613(6) 0.1538(12) 0.4516(17) 1 4
H26 H 6 0.8870(6) 0.0854(12) 0.3896(17) 1 4
H28 H 6 0.9100(16) 0.4008(6) 0.3878(19) 1 4
H29 H 6 0.8797(16) 0.4376(6) 0.4450(19) 1 4
H32 H 6 0.7786(16) 0.2521(6) 0.4102(19) 1 4
H34 H 6 0.7359(18) 0.19527(19) 0.1400(16) 1 4
H37 H 6 0.7919(18) 0.37921(19) 0.1189(16) 1 4
H38 H 6 0.8348(18) 0.35338(19) 0.1741(16) 1 4
H40 H 6 0.9168(12) 0.1093(12) 0.1309(18) 1 4
H43 H 6 1.0932(12) 0.2377(12) 0.0850(18) 1 4
H44 H 6 1.0516(12) 0.2573(12) 0.1458(18) 1 4
Ow1 O 6 -0.15407 0.31835 -0.02149 1 2
Ow2 O 6 0.65936 0.18149 0.22004 1 2
Ow3 O 6 0.44627 0.85571 0.71211 1 2
Ow4 O 6 0.04367 0.44224 0.74315 1 2
Ow5 O 6 0.47791 0.68608 -0.21336 1 2
Ow6 O 6 0.16911 0.60525 0.88021 1 2
Ow7 O 6 0.15261 0.94295 0.79899 1 2
Ow8 O 6 0.16558 0.60198 -0.01774 1 2
Ow9 O 6 0.18943 0.54163 -0.06793 1 2
Ow10 O 6 0.67988 0.21602 0.41425 1 2
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

In1 O8 2.08(2)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O8 In1 O7 75(2)
####################################################################### 
# 
# 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_Ni-2(Ga)
_database_code_depnum_ccdc_archive 'CCDC 2284771'
loop_
_audit_author_name
_audit_author_address
'thomas tdevic'
;CNRS
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
#=============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         
'C90 H42 Ga4 N8 Ni2 O20, C5 H11 N O, 6(C4 H12 N), 16(H2 O)'
_chemical_formula_sum            'C119 H157 Ga4 N15 Ni2 O37'
_chemical_formula_weight         2785.6
_cell_formula_units_Z            4
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_chemical_name_mineral           Ni-2(Ga)
_cell_length_a                   21.78282(17)
_cell_length_b                   21.75551(15)
_cell_length_c                   39.30190(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18625.0(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P2ac 2ab'
_symmetry_space_group_name_H-M   P212121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '

_exptl_crystal_description       polycristaline


#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Crystals multi-analyzer'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points         20000
_pd_meas_2theta_range_min        0.0000
_pd_meas_2theta_range_max        39.9980
_pd_meas_2theta_range_inc        0.002


#=============================================================================


#  REFINEMENT DATA

_refine_special_details          
'Structure solved from combining powder and single crystal data'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     'Spherical Harmonics function'
_pd_proc_ls_background_function  'Chebychev polynomial and one additional peak'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.0417
_pd_proc_ls_prof_wR_factor       0.0620

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0425
_refine_ls_goodness_of_fit_all   2.44
_refine_ls_number_reflns         2372
_refine_ls_number_structural_parameters 28
_refine_ls_number_profile_parameters 26


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.80
_pd_proc_2theta_range_max        25.00
_pd_proc_2theta_range_inc        0.002
_diffrn_radiation_wavelength     0.72610

_computing_structure_solution    'TOPAS + EXPO + SHELX'
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#============================================================================	  



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 4 -0.2020(13) 0.0358(12) 0.5198(6) 1 3.57(16)
Ga2 Ga 4 -0.3118(12) 0.0231(13) 0.4732(6) 1 3.57(16)
Ga3 Ga 4 0.2820(13) -0.0704(11) 0.7229(6) 1 3.57(16)
Ga4 Ga 4 0.2631(13) 0.0524(11) 0.7658(5) 1 3.57(16)
O1F1 O 4 -0.20645 -0.05668 0.51363 1 3.57(16)
O2F1 O 4 -0.29243 -0.06956 0.48411 1 3.57(16)
O1F2 O 4 0.19832 -0.03912 0.72609 1 3.57(16)
O2F2 O 4 0.17488 0.02259 0.76885 1 3.57(16)
CF1 C 4 -0.24759 -0.09206 0.49997 1 3.57(16)
CF2 C 4 0.15755 -0.00752 0.74332 1 3.57(16)
HF1 H 4 -0.24494 -0.13541 0.50286 1 4
HF2 H 4 0.11889 0.00202 0.73296 1 4
Ni1 Ni 4 0.24326 0.10187 0.49684 1 3.57(16)
N1 N 4 0.1709237 0.1000986 0.4655146 1 3.57(16)
N2 N 4 0.2999502 0.101585 0.4568106 1 3.57(16)
N3 N 4 0.3154737 0.103642 0.5282521 1 3.57(16)
N4 N 4 0.1865698 0.102155 0.5368694 1 3.57(16)
C1 C 4 0.1123149 0.09243706 0.4763792 1 3.57(16)
C2 C 4 0.07733422 0.07798683 0.446959 1 3.57(16)
C3 C 4 0.1154108 0.07686407 0.4168469 1 3.57(16)
C4 C 4 0.1748172 0.09126088 0.4294091 1 3.57(16)
C5 C 4 0.2270112 0.09216741 0.4107198 1 3.57(16)
C12 C 4 0.2845809 0.09622586 0.4234963 1 3.57(16)
C13 C 4 0.3393256 0.09543038 0.4030908 1 3.57(16)
C14 C 4 0.3864666 0.100251 0.4240254 1 3.57(16)
C15 C 4 0.362003 0.1067293 0.4573228 1 3.57(16)
C16 C 4 0.3966591 0.1166543 0.4853808 1 3.57(16)
C23 C 4 0.3735861 0.1228638 0.5171776 1 3.57(16)
C31 C 4 0.3132885 0.1017901 0.5627294 1 3.57(16)
C32 C 4 0.3744517 0.1098275 0.5744111 1 3.57(16)
C33 C 4 0.4084526 0.1219464 0.5477017 1 3.57(16)
C45 C 4 0.1243133 0.1013132 0.5362591 1 3.57(16)
C46 C 4 0.2024313 0.1032301 0.5702395 1 3.57(16)
C47 C 4 0.1025946 0.1028822 0.5703144 1 3.57(16)
C48 C 4 0.1502884 0.1036823 0.5910286 1 3.57(16)
C51 C 4 0.08880861 0.0955803 0.5082166 1 3.57(16)
C61 C 4 0.2604606 0.1007035 0.5824873 1 3.57(16)
C6 C 4 0.2243502 0.07998754 0.3721486 1 3.57(16)
C7 C 4 0.231(2) 0.0201(3) 0.35971(7) 1 3.57(16)
C11 C 4 0.214(2) 0.1286(3) 0.34958(7) 1 3.57(16)
C8 C 4 0.227(2) 0.0088(2) 0.32471(6) 1 3.57(16)
C10 C 4 0.210(2) 0.1174(4) 0.31455(8) 1 3.57(16)
C9 C 4 0.216766(15) 0.05745(10) 0.302127(9) 1 3.57(16)
C17 C 4 0.4666869 0.1146413 0.4801153 1 3.57(16)
C18 C 4 0.4971(2) 0.1652(6) 0.4659(8) 1 3.57(16)
C19 C 4 0.4999(2) 0.0623(6) 0.4895(8) 1 3.57(16)
C20 C 4 0.5608(2) 0.1634(6) 0.4611(8) 1 3.57(16)
C21 C 4 0.5636(2) 0.0604(6) 0.4848(8) 1 3.57(16)
C22 C 4 0.5940102 0.1109813 0.4705417 1 3.57(16)
C171 C 4 0.2671488 0.0797852 0.6197372 1 3.57(16)
C181 C 4 0.263(2) 0.0174(2) 0.62799(15) 1 3.57(16)
C191 C 4 0.278(2) 0.1232(2) 0.64535(15) 1 3.57(16)
C201 C 4 0.269(2) -0.0017(2) 0.66185(15) 1 3.57(16)
C211 C 4 0.284(2) 0.1042(2) 0.67922(15) 1 3.57(16)
C221 C 4 0.2793091 0.04175193 0.6874643 1 3.57(16)
C172 C 4 0.01941065 0.1050747 0.5135384 1 3.57(16)
C182 C 4 -0.00320(16) 0.1632(3) 0.5224(8) 1 3.57(16)
C192 C 4 -0.02107(16) 0.0556(3) 0.5096(8) 1 3.57(16)
C202 C 4 -0.06629(16) 0.1718(3) 0.5272(8) 1 3.57(16)
C212 C 4 -0.08416(16) 0.0642(3) 0.5144(8) 1 3.57(16)
C222 C 4 -0.1067675 0.1223373 0.5232146 1 3.57(16)
O1 O 4 0.234(4) -0.0493(5) 0.31575(13) 1 3.57(16)
O2 O 4 0.2143(3) 0.03969(11) 0.270030(4) 1 3.57(16)
O3 O 4 0.65379(3) 0.10244(8) 0.46763(10) 1 3.57(16)
O4 O 4 0.6009(4) 0.0146(11) 0.4923(14) 1 3.57(16)
O5 O 4 0.28461(11) 0.020927(12) 0.718885(8) 1 3.57(16)
O6 O 4 0.265(4) -0.0585(4) 0.6735(3) 1 3.57(16)
O7 O 4 -0.16701(2) 0.12328(5) 0.52689(11) 1 3.57(16)
O8 O 4 -0.1164(3) 0.0135(7) 0.5098(16) 1 3.57(16)
Ni1A Ni 4 0.35932 0.49211 0.75449 1 3.57(16)
N1A N 4 0.3630108 0.4225992 0.7212501 1 3.57(16)
N2A N 4 0.3605778 0.4322076 0.7930854 1 3.57(16)
N3A N 4 0.3556265 0.5617506 0.7876464 1 3.57(16)
N4A N 4 0.3580622 0.5520124 0.7158946 1 3.57(16)
C1A C 4 0.356529 0.4300731 0.687174 1 3.57(16)
C2A C 4 0.346049 0.3704404 0.6736815 1 3.57(16)
C3A C 4 0.3462561 0.3244452 0.7002189 1 3.57(16)
C4A C 4 0.3573122 0.3589609 0.730266 1 3.57(16)
C5A C 4 0.3579988 0.3360217 0.7622816 1 3.57(16)
C12A C 4 0.3587968 0.3699821 0.7911397 1 3.57(16)
C13A C 4 0.3578486 0.3444031 0.8248511 1 3.57(16)
C14A C 4 0.3590511 0.3908287 0.8464648 1 3.57(16)
C15A C 4 0.3633998 0.4453911 0.8267826 1 3.57(16)
C16A C 4 0.3695035 0.5022969 0.8402986 1 3.57(16)
C23A C 4 0.3736689 0.5544572 0.8216603 1 3.57(16)
C31A C 4 0.3507538 0.6222385 0.7797217 1 3.57(16)
C32A C 4 0.3554858 0.6551787 0.8108032 1 3.57(16)
C33A C 4 0.3687346 0.6151601 0.8346543 1 3.57(16)
C45A C 4 0.3595453 0.5388571 0.6821678 1 3.57(16)
C46A C 4 0.3555497 0.6141917 0.7180351 1 3.57(16)
C47A C 4 0.358832 0.595016 0.663759 1 3.57(16)
C48A C 4 0.3560264 0.6409329 0.6856582 1 3.57(16)
C51A C 4 0.35765 0.4820498 0.6682481 1 3.57(16)
C61A C 4 0.3498144 0.6469362 0.7471511 1 3.57(16)
C6A C 4 0.3552(5) 0.266055(18) 0.768017(7) 1 3.57(16)
C7A C 4 0.3001(7) 0.2343(4) 0.7627(9) 1 3.57(16)
C11A C 4 0.4081(7) 0.2339(4) 0.7777(8) 1 3.57(16)
C8A C 4 0.2979(10) 0.1705(4) 0.7672(9) 1 3.57(16)
C10A C 4 0.4057(11) 0.1702(4) 0.7824(8) 1 3.57(16)
C9A C 4 0.3507(11) 0.13844(7) 0.7770(4) 1 3.57(16)
C17A C 4 0.344995 0.510597 0.8767643 1 3.57(16)
C18A C 4 0.38593(12) 0.5129(18) 0.90419(10) 1 3.57(16)
C19A C 4 0.28177(12) 0.5158(18) 0.88248(10) 1 3.57(16)
C20A C 4 0.36365(12) 0.5204(18) 0.93735(10) 1 3.57(16)
C21A C 4 0.25949(12) 0.5234(18) 0.91564(10) 1 3.57(16)
C22A C 4 0.3004342 0.5256881 0.9430656 1 3.57(16)
C171A C 4 0.354063 0.7172841 0.7434864 1 3.57(16)
C181A C 4 0.300435(5) 0.75261(14) 0.7417(8) 1 3.57(16)
C191A C 4 0.411553(5) 0.74591(14) 0.7419(8) 1 3.57(16)
C201A C 4 0.304297(5) 0.81656(14) 0.7384(8) 1 3.57(16)
C211A C 4 0.415416(5) 0.80986(14) 0.7386(8) 1 3.57(16)
C221A C 4 0.3617878 0.8451894 0.7368233 1 3.57(16)
C172A C 4 0.3329(5) 0.47823(7) 0.63161(11) 1 3.57(16)
C182A C 4 0.3738(9) 0.4771(19) 0.60412(8) 1 3.57(16)
C192A C 4 0.2695(6) 0.4759(18) 0.6258(4) 1 3.57(16)
C202A C 4 0.3512(13) 0.4736(19) 0.57080(6) 1 3.57(16)
C212A C 4 0.2470(11) 0.4724(19) 0.5925(5) 1 3.57(16)
C222A C 4 0.2879(14) 0.4713(3) 0.5650(3) 1 3.57(16)
O1A O 4 0.2430(13) 0.1472(8) 0.7612(17) 1 3.57(16)
O2A O 4 0.3415(15) 0.07873(5) 0.7801(6) 1 3.57(16)
O3A O 4 0.286489(16) 0.5326(2) 0.975540(13) 1 3.57(16)
O4A O 4 0.2015(2) 0.529(3) 0.92501(19) 1 3.57(16)
O5A O 4 0.36720714(15) 0.905374(4) 0.73368(3) 1 3.57(16)
O6A O 4 0.250504(9) 0.8444(3) 0.7371(16) 1 3.57(16)
O7A O 4 0.2737(19) 0.4681(4) 0.5324(4) 1 3.57(16)
O8A O 4 0.1889(12) 0.470(3) 0.5830(7) 1 3.57(16)
H7 H 4 0.238(3) -0.0129(5) 0.37502(12) 1 4
H10 H 4 0.203(3) 0.1504(6) 0.29923(12) 1 4
H11 H 4 0.209(3) 0.1693(5) 0.35801(12) 1 4
H18 H 4 0.4745(3) 0.2007(10) 0.4595(13) 1 4
H19 H 4 0.4793(3) 0.0280(10) 0.4992(13) 1 4
H20 H 4 0.5814(3) 0.1977(10) 0.4515(13) 1 4
H181 H 4 0.255(3) -0.0121(4) 0.6106(3) 1 4
H191 H 4 0.281(3) 0.1656(4) 0.6398(3) 1 4
H211 H 4 0.2845326 0.1341149 0.6970472 1 4
H182 H 4 0.0243(3) 0.1967(6) 0.5251(14) 1 4
H192 H 4 -0.0057(3) 0.0162(6) 0.5036(14) 1 4
H202 H 4 -0.0816(3) 0.2112(6) 0.5332(14) 1 4
H7A H 4 0.2642(7) 0.2561(6) 0.7562(14) 1 4
H10A H 4 0.4416(13) 0.1484(7) 0.7889(14) 1 4
H11A H 4 0.4455(8) 0.2555(7) 0.7812(13) 1 4
H18A H 4 0.4288(2) 0.509(3) 0.90031(17) 1 4
H19A H 4 0.2540(2) 0.514(3) 0.86387(17) 1 4
H20A H 4 0.3914(2) 0.522(3) 0.95596(17) 1 4
H181A H 4 0.261424(8) 0.7332(2) 0.7428(13) 1 4
H191A H 4 0.447944(8) 0.7219(2) 0.7431(13) 1 4
H211A H 4 0.4542948 0.8297901 0.7404019 1 4
H182A H 4 0.4167(8) 0.479(3) 0.6081(3) 1 4
H192A H 4 0.2418(3) 0.477(3) 0.6444(5) 1 4
H202A H 4 0.3790(16) 0.473(3) 0.55215(12) 1 4
H2 H 4 0.03446478 0.07003327 0.4463654 1 4
H3 H 4 0.1050974 0.06883398 0.3937851 1 4
H13 H 4 0.3409497 0.09204998 0.3790083 1 4
H14 H 4 0.4286701 0.1021367 0.4180211 1 4
H32 H 4 0.3873157 0.1105926 0.5975036 1 4
H33 H 4 0.4506016 0.1324857 0.5498267 1 4
H47 H 4 0.0607898 0.1027135 0.5772006 1 4
H48 H 4 0.1500835 0.1044199 0.6151968 1 4
H2A H 4 0.3397353 0.3606616 0.6503849 1 4
H3A H 4 0.3407048 0.2811906 0.698987 1 4
H13A H 4 0.3565895 0.3019091 0.8303722 1 4
H14A H 4 0.3599348 0.3884626 0.8705962 1 4
H32A H 4 0.3536995 0.6985734 0.8133106 1 4
H33A H 4 0.3775141 0.6276547 0.8572986 1 4
H47A H 4 0.3595659 0.599116 0.6396974 1 4
H48A H 4 0.3545917 0.6837046 0.6808535 1 4
C11P1 C 4 0.3819272 0.8473631 0.639386 1 3.57(16)
C12P1 C 4 0.4676258 0.9285571 0.6229419 1 3.57(16)
C21P1 C 4 0.3678704 0.7915468 0.6170214 1 3.57(16)
C22P1 C 4 0.4794089 0.9260701 0.5845889 1 3.57(16)
H1P1 H 4 0.4587068 0.8351021 0.6184077 1 4
N1P1 N 4 0.4497 0.8645 0.63557 1 3.57(16)
H2P1 H 4 0.4774503 0.8520301 0.6528926 1 4
H111P1 H 4 0.3752923 0.8304763 0.6613719 1 4
H112P1 H 4 0.3580721 0.883825 0.6408351 1 4
H121P1 H 4 0.4326854 0.9546566 0.6236689 1 4
H122P1 H 4 0.4931603 0.947804 0.6393882 1 4
H211P1 H 4 0.3607698 0.7555238 0.6314662 1 4
H212P1 H 4 0.3271866 0.7963669 0.6067162 1 4
H213P1 H 4 0.3938495 0.792669 0.5966731 1 4
H221P1 H 4 0.446343 0.9476101 0.5726 1 4
H222P1 H 4 0.5144024 0.9524688 0.5789266 1 4
H223P1 H 4 0.4960619 0.8856841 0.5785227 1 4
C11P2 C 4 0.2310156 0.196844 0.8871418 1 3.57(16)
C12P2 C 4 0.1351645 0.2178772 0.8472833 1 3.57(16)
C21P2 C 4 0.2791079 0.1463201 0.8919209 1 3.57(16)
C22P2 C 4 0.1154266 0.2067288 0.8104358 1 3.57(16)
N1P2 N 4 0.1968 0.18618 0.85366 1 3.57(16)
H1P2 H 4 0.1901696 0.143436 0.8569671 1 4
H2P2 H 4 0.21986 0.1856743 0.8331454 1 4
H111P2 H 4 0.2566891 0.2319182 0.8849391 1 4
H112P2 H 4 0.2028622 0.2108696 0.9038906 1 4
H121P2 H 4 0.1037717 0.1964691 0.8591623 1 4
H122P2 H 4 0.1345338 0.2562249 0.85884 1 4
H211P2 H 4 0.3202501 0.1637733 0.8890132 1 4
H212P2 H 4 0.2807253 0.1343703 0.915946 1 4
H213P2 H 4 0.2642262 0.1080476 0.8816788 1 4
H221P2 H 4 0.08037227 0.1785024 0.8100356 1 4
H222P2 H 4 0.09631407 0.2440476 0.8013359 1 4
H223P2 H 4 0.1518861 0.2039759 0.7959065 1 4
C11P3 C 4 -0.05162402 0.3988985 0.1244769 1 3.57(16)
C12P3 C 4 0.03319761 0.417405 0.07723882 1 3.57(16)
C21P3 C 4 -0.03995519 0.3591774 0.1559447 1 3.57(16)
C22P3 C 4 0.07035059 0.3804073 0.05131499 1 3.57(16)
N1P3 N 4 -0.01283 0.37489 0.09487 1 3.57(16)
H1P3 H 4 -0.04630674 0.3672106 0.07997209 1 4
H2P3 H 4 0.004288488 0.3348547 0.09663908 1 4
H111P3 H 4 -0.0355529 0.4371991 0.1319232 1 4
H112P3 H 4 -0.09064131 0.4113641 0.1161691 1 4
H121P3 H 4 0.01175204 0.4446968 0.06258381 1 4
H122P3 H 4 0.04939518 0.4455434 0.09339664 1 4
H211P3 H 4 -0.01654776 0.3828601 0.1727255 1 4
H212P3 H 4 -0.07855713 0.3532003 0.1683171 1 4
H213P3 H 4 -0.03124019 0.3168701 0.1488753 1 4
H221P3 H 4 0.05823723 0.3924237 0.02824024 1 4
H222P3 H 4 0.1131241 0.3943641 0.05155544 1 4
H223P3 H 4 0.07533002 0.33815 0.05949958 1 4
C11P4 C 4 0.6167757 0.8080959 0.4297286 1 3.57(16)
C12P4 C 4 0.6294945 0.7125813 0.388481 1 3.57(16)
C21P4 C 4 0.5717488 0.8173728 0.4591621 1 3.57(16)
C22P4 C 4 0.612619 0.704776 0.3509397 1 3.57(16)
H1P4 H 4 0.5797204 0.7925336 0.3872899 1 4
N1P4 N 4 0.58925 0.76277 0.40417 1 3.57(16)
H2P4 H 4 0.5495974 0.7465075 0.4086695 1 4
H111P4 H 4 0.6500084 0.7889944 0.4412706 1 4
H112P4 H 4 0.6378009 0.8396716 0.4177711 1 4
H121P4 H 4 0.6704188 0.72726 0.3865361 1 4
H122P4 H 4 0.6348977 0.6803604 0.4045183 1 4
H211P4 H 4 0.5880806 0.797825 0.4797228 1 4
H212P4 H 4 0.572115 0.8606087 0.4661567 1 4
H213P4 H 4 0.5295882 0.8136405 0.4507082 1 4
H221P4 H 4 0.6459847 0.7206286 0.3366997 1 4
H222P4 H 4 0.6139108 0.6610804 0.3449223 1 4
H223P4 H 4 0.5688106 0.7133433 0.3478204 1 4
C11P5 C 4 0.8058871 0.4213766 -0.03309479 1 3.57(16)
C12P5 C 4 0.695177 0.4121804 -0.005608532 1 3.57(16)
C21P5 C 4 0.8638027 0.3816373 -0.03198437 1 3.57(16)
C22P5 C 4 0.7085877 0.4190619 0.0324144 1 3.57(16)
H1P5 H 4 0.7715548 0.3571844 -0.007165452 1 4
N1P5 N 4 0.75037 0.38227 -0.02309 1 3.57(16)
H2P5 H 4 0.7362725 0.3520673 -0.03870138 1 4
H111P5 H 4 0.8038282 0.4305249 -0.05670268 1 4
H112P5 H 4 0.8015662 0.4613397 -0.02365114 1 4
H121P5 H 4 0.6926677 0.4540949 -0.01224356 1 4
H122P5 H 4 0.6584039 0.3965422 -0.01530122 1 4
H211P5 H 4 0.8783744 0.3742245 -0.0552158 1 4
H212P5 H 4 0.8980028 0.4058509 -0.0228842 1 4
H213P5 H 4 0.8595572 0.3504781 -0.0141314 1 4
H221P5 H 4 0.7146136 0.4626044 0.03786041 1 4
H222P5 H 4 0.6712228 0.4104294 0.04545496 1 4
H223P5 H 4 0.7348571 0.3851304 0.03996354 1 4
C11P6 C 4 0.4256574 0.3289572 0.3498425 1 3.57(16)
C12P6 C 4 0.5298053 0.2675009 0.3574071 1 3.57(16)
C21P6 C 4 0.3605237 0.3222419 0.3639307 1 3.57(16)
C22P6 C 4 0.5670162 0.2364661 0.3856033 1 3.57(16)
H1P6 H 4 0.4430628 0.2600735 0.3772296 1 4
N1P6 N 4 0.47026 0.29309 0.37243 1 3.57(16)
H2P6 H 4 0.4779871 0.307989 0.3947441 1 4
H111P6 H 4 0.4321645 0.3717647 0.3529685 1 4
H112P6 H 4 0.4374756 0.3244209 0.326711 1 4
H121P6 H 4 0.5205556 0.2331498 0.3433919 1 4
H122P6 H 4 0.5452859 0.2954986 0.3409611 1 4
H211P6 H 4 0.3472108 0.3614608 0.3737294 1 4
H212P6 H 4 0.3314395 0.3183253 0.3450305 1 4
H213P6 H 4 0.3560304 0.2817933 0.3746189 1 4
H221P6 H 4 0.5665463 0.1918384 0.3822232 1 4
H222P6 H 4 0.6107568 0.2451156 0.3822688 1 4
H223P6 H 4 0.5597465 0.2577464 0.4072081 1 4
C11S1 C 4 0.5053801 -0.01988971 0.2376952 1 3.57(16)
C31S1 C 4 0.5189783 -0.08725602 0.2858391 1 3.57(16)
C21S1 C 4 0.4291714 -0.005462416 0.281483 1 3.57(16)
C22S1 C 4 0.4272875 -0.00539166 0.3203984 1 3.57(16)
C32S1 C 4 0.5772619 -0.06644696 0.3042595 1 3.57(16)
N1S1 N 4 0.48596 -0.03631 0.26621 1 3.57(16)
O1S1 O 4 0.4773253 0.02339776 0.2210169 1 3.57(16)
H311S1 H 4 0.529327 -0.1193806 0.269327 1 4
H312S1 H 4 0.4903975 -0.1053182 0.3022972 1 4
H321S1 H 4 0.6075219 -0.05234429 0.28754 1 4
H322S1 H 4 0.5943184 -0.1009572 0.3172004 1 4
H323S1 H 4 0.5672826 -0.03271334 0.3198314 1 4
H11S1 H 4 0.5399329 -0.03984522 0.2279223 1 4
H211S1 H 4 0.3927177 -0.02647188 0.2726343 1 4
H212S1 H 4 0.4275033 0.03693925 0.2731163 1 4
H221S1 H 4 0.4293872 -0.04776997 0.3287716 1 4
H222S1 H 4 0.3889867 0.01366337 0.3281366 1 4
H223S1 H 4 0.4622931 0.01798474 0.3292243 1 4
Ow1 O 4 -0.21523 0.09385 -0.21588 1 3.57(16)
Ow2 O 4 -0.07628 0.44108 -0.16542 1 3.57(16)
Ow3 O 4 -0.17449 -0.1444 0.55945 1 3.57(16)
Ow4 O 4 0.9365 0.06546 0.8966 1 3.57(16)
Ow5 O 4 0.93613 0.86929 0.58868 1 3.57(16)
Ow6 O 4 0.71218 -0.19138 0.548 1 3.57(16)
Ow7 O 4 -0.20416 -0.20349 0.89037 1 3.57(16)
Ow8 O 4 0.01524 -0.22203 0.14075 1 3.57(16)
Ow9 O 4 0.18538 0.48178 0.68947 1 3.57(16)
Ow10 O 4 0.30676 0.61262 0.27397 1 3.57(16)
Ow11 O 4 0.10059 0.63355 0.46103 1 3.57(16)
Ow12 O 4 0.36684 0.55875 0.32647 1 3.57(16)
Ow13 O 4 0.71315 0.22541 0.49692 1 3.57(16)
Ow14 O 4 0.88914 0.32504 0.7136 1 3.57(16)
Ow15 O 4 0.75458 0.80351 0.44409 1 3.57(16)
Ow16 O 4 0.18982 0.51232 0.77476 1 3.57(16)

#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Ga1 O8 1.97(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O8 In1 O7 85(1)


####################################################################### 
# 
# 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_af_incatp-sdc47_2
_database_code_depnum_ccdc_archive 'CCDC 2284768'
loop_
_audit_author_name
_audit_author_address
'thomas devic'
;cnrs
France
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H60 Cl3 In9 N12 O26'
_chemical_formula_sum            'C132 H60 Cl3 In9 N12 O26'
_chemical_formula_weight         3369.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7280 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      trigonal
_space_group_IT_number           158
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'

_cell_length_a                   27.6228(13)
_cell_length_b                   27.6228(13)
_cell_length_c                   29.8495(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19724(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3991
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_min      1.5950
_cell_measurement_theta_max      18.8630
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_min  0.26165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20444
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        15.863
_diffrn_reflns_theta_max         15.863
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                4378
_reflns_number_total             5995
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     1072
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.323
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(12)
 0.50(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 In2-O5
 -2 with sigma of 0.02
 C1-C21
 1.51 with sigma of 0.02
 C1-C2
 1.39 with sigma of 0.02
 C1-C20
 1.39 with sigma of 0.02
 C6-C27
 1.51 with sigma of 0.02
 C6-C5
 1.39 with sigma of 0.02
 C6-C7
 1.39 with sigma of 0.02
 C11-C33
 1.51 with sigma of 0.02
 C11-C10
 1.39 with sigma of 0.02
 C11-C12
 1.39 with sigma of 0.02
 C16-C39
 1.51 with sigma of 0.02
 C16-C15
 1.39 with sigma of 0.02
 C16-C17
 1.39 with sigma of 0.02
 C21-C2
 2.45 with sigma of 0.02
 C21-C20
 2.45 with sigma of 0.02
 C27-C5
 2.45 with sigma of 0.02
 C27-C7
 2.45 with sigma of 0.02
 C33-C10
 2.45 with sigma of 0.02
 C33-C12
 2.45 with sigma of 0.02
 C27-C4
 2.9 with sigma of 0.02
 C27-C8
 2.9 with sigma of 0.02
 C35-O5
 1.35 with sigma of 0.02
 C36-O6
 1.35 with sigma of 0.02
 C41-O7
 1.35 with sigma of 0.02
 C42-O8
 1.35 with sigma of 0.02
 C24-O1
 1.35 with sigma of 0.02
 C25-O2
 1.35 with sigma of 0.02
 C30-O3
 1.35 with sigma of 0.02
 C31-O4
 1.35 with sigma of 0.02
 C32-C6
 -2.5 with sigma of 0.02
 C32-Cl1
 2 with sigma of 0.02
 C28-Cl1
 2 with sigma of 0.02
 C27-Cl1
 2.25 with sigma of 0.02
 O1-O2
 2.7 with sigma of 0.02
 O3-O4
 2.7 with sigma of 0.02
 O5-O6
 2.7 with sigma of 0.02
 O7-O8
 2.7 with sigma of 0.02
 C33-C11 \\sim C39-C16 \\sim C6-C27 \\sim C21-C1
 with sigma of 0.01
 O8-C42 \\sim O7-C41 \\sim O5-C35 \\sim O6-C36 \\sim O4-C31 \\sim O3-C30 \\sim
O2-C25 \\sim O1-C24
 with sigma of 0.01
 C23-C22 \\sim C23-H23 \\sim C23-C24
 with sigma of 0.01
 N4-C17 \\sim N4-C20 \\sim N1-C2 \\sim N1-C5 \\sim N2-C7 \\sim N2-C10 \\sim
N3-C12 \\sim N3-C15
 with sigma of 0.01
 C22-H23 \\sim H23-C24
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C35 \\sim C5 \\sim C16 \\sim C31 \\sim C1 \\sim C29 \\sim C19 \\sim C30 \\sim
C4 \\sim C32 \\sim C20 \\sim C33 \\sim C21 \\sim C34 \\sim C26 \\sim C37 \\sim
O2 \\sim C44 \\sim O5 \\sim C38 \\sim C6 \\sim C41 \\sim C24 \\sim C40 \\sim
C14 \\sim C42 \\sim C23 \\sim C36 \\sim C15 \\sim C39 \\sim O4 \\sim C43 \\sim
C7 \\sim Cl1 \\sim N1 \\sim C8 \\sim N2 \\sim C9 \\sim In1 \\sim C10 \\sim C3
\\sim O6 \\sim C27 \\sim O1 \\sim N3 \\sim O7 \\sim C28 \\sim O8 \\sim C17
\\sim O9 \\sim C13 \\sim C11 \\sim C22 \\sim In2 \\sim C25 \\sim O10 \\sim C12
\\sim In3 \\sim C18 \\sim C2 \\sim O3 \\sim N4: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
5. Rigid body (RIGU) restrains
 C35, C5, C16, C31, C1, C29, C19, C30, C4, C32, C20, C33, C21, C34, C26, C37,
 O2, C44, O5, C38, C6, C41, C24, C40, C14, C42, C23, C36, C15, C39, O4, C43, C7,
  Cl1, N1, C8, N2, C9, In1, C10, C3, O6, C27, O1, N3, O7, C28, O8, C17, O9, C13,
  C11, C22, In2, C25, O10, C12, In3, C18, C2, O3, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1(DFIX)=4.5*(1-FVAR(2))
 1(DFIX)=1(DFIX)=4*(1-FVAR(2))
7.a :
 N1(C2,C3,C4,C5), N2(C7,C8,C9,C10), N3(C12,C13,C14,C15), N4(C17,C18,C19,C20)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C32(H32), C34(H34), C37(H37),
  C38(H38), C40(H40), C43(H43), C44(H44)
7.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C27(C28,C29,C30,C31,C32), C33(C34,C35,C36,C37,C38),
 C39(C40,C41,C42,C43,C44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
In2 In 0.6708(3) 0.2617(3) 0.0232(2) 0.214(3) Uani 1 1 d D U . . .
O3 O 0.8200(14) 0.3865(10) 0.4950(7) 0.144(7) Uani 1 1 d D U . . .
O4 O 0.7607(13) 0.2747(10) 0.4762(8) 0.151(7) Uani 1 1 d D U . . .
O5 O 0.6977(13) 0.2341(11) 0.0729(9) 0.188(5) Uani 1 1 d D U . . .
O6 O 0.7336(14) 0.3425(12) 0.0602(9) 0.161(7) Uani 1 1 d D U . . .
O10 O 0.666667 0.333333 -0.0105(19) 0.19(2) Uani 1 3 d S T P . .
In1 In 0.99804(13) 0.07288(11) -0.00152(12) 0.0684(10) Uani 1 1 d . U . . .
O1 O 1.0010(11) 0.0716(11) 0.4764(7) 0.117(6) Uani 1 1 d D U . . .
O2 O 0.8967(10) 0.0350(10) 0.4498(9) 0.130(6) Uani 1 1 d D U . . .
O7 O 0.9612(9) 0.0833(9) 0.0466(7) 0.102(4) Uani 1 1 d D U . . .
O8 O 1.0700(10) 0.1524(13) 0.0258(8) 0.131(6) Uani 1 1 d D U . . .
O9 O 1.000000 0.000000 0.0276(14) 0.090(12) Uani 1 3 d S T P . .
In3 In 0.9320(2) 0.2673(2) 0.25428(17) 0.1682(18) Uani 1 1 d . U . . .
Cl1 Cl 1.0203(10) 0.3622(10) 0.2548(9) 0.264(10) Uani 1 1 d D . . . .
C1 C 0.961(2) 0.1831(18) 0.3359(8) 0.140(5) Uani 1 1 d D U . . .
N1 N 0.9187(15) 0.2430(14) 0.3282(8) 0.145(5) Uani 1 1 d DG U . . .
C2 C 0.9437(16) 0.2184(15) 0.3534(10) 0.144(5) Uani 1 1 d DG U . . .
C3 C 0.9297(16) 0.2187(14) 0.3986(10) 0.148(6) Uani 1 1 d G U . . .
H3 H 0.940733 0.204939 0.422555 0.178 Uiso 1 1 calc R U . . .
C4 C 0.8961(15) 0.2435(14) 0.4013(8) 0.149(6) Uani 1 1 d DG U . . .
H4 H 0.880949 0.248958 0.427283 0.178 Uiso 1 1 calc R U . . .
C5 C 0.8893(15) 0.2585(14) 0.3577(9) 0.148(5) Uani 1 1 d DG U . . .
C6 C 0.878(2) 0.300(2) 0.3453(7) 0.152(5) Uani 1 1 d D U . . .
N2 N 0.8813(14) 0.2935(16) 0.2652(8) 0.161(4) Uani 1 1 d DG U . . .
C7 C 0.8633(15) 0.3087(17) 0.3038(6) 0.157(5) Uani 1 1 d DG U . . .
C8 C 0.8202(15) 0.3187(17) 0.2916(8) 0.158(5) Uani 1 1 d DG U . . .
H8 H 0.800765 0.329476 0.310753 0.189 Uiso 1 1 calc R U . . .
C9 C 0.8115(15) 0.3096(17) 0.2454(9) 0.159(5) Uani 1 1 d G U . . .
H9 H 0.785233 0.313302 0.228516 0.191 Uiso 1 1 calc R U . . .
C10 C 0.8493(17) 0.2941(17) 0.2291(6) 0.161(5) Uani 1 1 d DG U . . .
C11 C 0.8403(18) 0.2723(19) 0.1846(8) 0.160(5) Uani 1 1 d D U . . .
N3 N 0.9126(15) 0.2464(15) 0.1868(8) 0.146(5) Uani 1 1 d DG U . . .
C12 C 0.8821(14) 0.2663(17) 0.1629(12) 0.151(5) Uani 1 1 d DG U . . .
C13 C 0.8969(15) 0.2701(16) 0.1173(10) 0.151(6) Uani 1 1 d G U . . .
H13 H 0.882932 0.282068 0.094129 0.181 Uiso 1 1 calc R U . . .
C14 C 0.9367(14) 0.2526(15) 0.1130(10) 0.147(6) Uani 1 1 d G U . . .
H14 H 0.953568 0.250971 0.086560 0.177 Uiso 1 1 calc R U . . .
C15 C 0.9464(14) 0.2380(15) 0.1560(12) 0.145(5) Uani 1 1 d DG U . . .
C16 C 0.969(2) 0.204(2) 0.1695(8) 0.138(5) Uani 1 1 d D U . . .
N4 N 0.9491(14) 0.1949(13) 0.2570(9) 0.137(5) Uani 1 1 d DG U . . .
C17 C 0.9684(16) 0.1873(15) 0.2151(7) 0.139(5) Uani 1 1 d DG U . . .
C18 C 1.0017(16) 0.1625(15) 0.2230(10) 0.141(6) Uani 1 1 d G U . . .
H18 H 1.019585 0.152893 0.201341 0.169 Uiso 1 1 calc R U . . .
C19 C 1.0029(15) 0.1547(14) 0.2698(11) 0.139(6) Uani 1 1 d G U . . .
H19 H 1.021809 0.139210 0.284246 0.167 Uiso 1 1 calc R U . . .
C20 C 0.9704(16) 0.1748(15) 0.2908(6) 0.139(5) Uani 1 1 d DG U . . .
C21 C 0.9750(16) 0.1515(13) 0.3710(7) 0.136(5) Uani 1 1 d DG U . . .
C22 C 1.0291(13) 0.1647(10) 0.3819(9) 0.133(6) Uani 1 1 d DG U . . .
H22 H 1.059378 0.193852 0.367216 0.160 Uiso 1 1 calc R U . . .
C23 C 1.0381(12) 0.1344(14) 0.4148(10) 0.131(6) Uani 1 1 d DG U . . .
H23 H 1.074311 0.143258 0.422087 0.158 Uiso 1 1 calc DR U . . .
C24 C 0.9929(17) 0.0909(12) 0.4367(8) 0.126(6) Uani 1 1 d DG U . . .
C25 C 0.9387(13) 0.0777(10) 0.4258(9) 0.127(6) Uani 1 1 d DG U . . .
C26 C 0.9298(11) 0.1080(14) 0.3929(10) 0.130(6) Uani 1 1 d G U . . .
H26 H 0.893522 0.099189 0.385573 0.156 Uiso 1 1 calc R U . . .
C27 C 0.8568(15) 0.3216(15) 0.3834(6) 0.150(5) Uani 1 1 d DG U . . .
C28 C 0.8923(11) 0.3765(14) 0.3967(9) 0.145(6) Uani 1 1 d DG U . . .
H28 H 0.925229 0.398690 0.381030 0.174 Uiso 1 1 calc R U . . .
C29 C 0.8785(14) 0.3982(10) 0.4333(11) 0.144(6) Uani 1 1 d G U . . .
H29 H 0.902205 0.434965 0.442224 0.173 Uiso 1 1 calc R U . . .
C30 C 0.8292(17) 0.3650(16) 0.4567(7) 0.144(6) Uani 1 1 d DG U . . .
C31 C 0.7937(12) 0.3101(15) 0.4435(10) 0.147(6) Uani 1 1 d DG U . . .
C32 C 0.8075(14) 0.2884(10) 0.4068(10) 0.150(6) Uani 1 1 d DG U . . .
H32 H 0.783806 0.251629 0.397914 0.181 Uiso 1 1 calc R U . . .
C33 C 0.8135(16) 0.298(2) 0.1555(8) 0.163(5) Uani 1 1 d DG U . . .
C34 C 0.7674(17) 0.2559(13) 0.1335(11) 0.167(6) Uani 1 1 d G U . . .
H34 H 0.755408 0.218676 0.140076 0.201 Uiso 1 1 calc R U . . .
C35 C 0.7392(12) 0.2691(18) 0.1016(11) 0.171(5) Uani 1 1 d DG U . . .
C36 C 0.7571(17) 0.325(2) 0.0917(9) 0.166(6) Uani 1 1 d DG U . . .
C37 C 0.8032(19) 0.3671(14) 0.1137(13) 0.165(6) Uani 1 1 d G U . . .
H37 H 0.815123 0.404334 0.107123 0.198 Uiso 1 1 calc R U . . .
C38 C 0.8314(12) 0.3539(16) 0.1456(11) 0.162(6) Uani 1 1 d G U . . .
H38 H 0.862199 0.382207 0.160336 0.194 Uiso 1 1 calc R U . . .
C39 C 1.0005(14) 0.1928(13) 0.1326(8) 0.134(5) Uani 1 1 d DG U . . .
C40 C 0.9663(10) 0.1461(12) 0.1068(10) 0.126(6) Uani 1 1 d G U . . .
H40 H 0.928173 0.125508 0.112572 0.152 Uiso 1 1 calc R U . . .
C41 C 0.9892(13) 0.1301(10) 0.0723(9) 0.120(5) Uani 1 1 d DG U . . .
C42 C 1.0462(14) 0.1609(14) 0.0636(8) 0.127(6) Uani 1 1 d DG U . . .
C43 C 1.0804(10) 0.2076(13) 0.0894(10) 0.133(6) Uani 1 1 d G U . . .
H43 H 1.118554 0.228162 0.083646 0.160 Uiso 1 1 calc R U . . .
C44 C 1.0575(13) 0.2236(10) 0.1239(9) 0.135(6) Uani 1 1 d G U . . .
H44 H 1.080377 0.254811 0.141207 0.162 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In2 O3 2.18(3) 4_664 ?
In2 O4 2.36(3) 4_664 ?
In2 O5 1.97(2) . ?
In2 O6 2.09(2) 3_665 ?
In2 O6 2.31(3) . ?
In2 O10 2.27(3) . ?
O3 C30 1.370(11) . ?
O4 C31 1.361(12) . ?
O5 C35 1.368(12) . ?
O6 C36 1.366(12) . ?
In1 O1 2.09(3) 4_664 ?
In1 O1 2.13(2) 5_754 ?
In1 O2 2.10(3) 4_664 ?
In1 O7 1.86(2) . ?
In1 O8 2.25(3) . ?
In1 O9 2.218(17) . ?
O1 C24 1.363(12) . ?
O2 C25 1.373(12) . ?
O7 C41 1.364(12) . ?
O8 C42 1.383(11) . ?
In3 Cl1 2.53(2) . ?
In3 N1 2.28(2) . ?
In3 N2 1.90(3) . ?
In3 N3 2.09(3) . ?
In3 N4 2.28(3) . ?
C1 C2 1.39(2) . ?
C1 C20 1.41(2) . ?
C1 C21 1.529(14) . ?
N1 C2 1.403(10) . ?
N1 C5 1.404(10) . ?
C2 C3 1.404(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(10) . ?
C5 C6 1.39(2) . ?
C6 C7 1.36(2) . ?
C6 C27 1.524(14) . ?
N2 C7 1.399(10) . ?
N2 C10 1.399(10) . ?
C7 C8 1.399(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(10) . ?
C10 C11 1.43(3) . ?
C11 C12 1.40(2) . ?
C11 C33 1.532(15) . ?
N3 C12 1.409(10) . ?
N3 C15 1.410(10) . ?
C12 C13 1.410(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.411(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(10) . ?
C15 C16 1.42(2) . ?
C16 C17 1.44(2) . ?
C16 C39 1.528(14) . ?
N4 C17 1.415(10) . ?
N4 C20 1.416(10) . ?
C17 C18 1.415(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.416(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.414(10) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?

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
O3 In2 O4 74.2(8) 4_664 4_664 ?
O3 In2 O6 172.9(10) 4_664 . ?
O3 In2 O10 113.8(13) 4_664 . ?
O5 In2 O3 96.3(12) . 4_664 ?
O5 In2 O4 86.2(13) . 4_664 ?
O5 In2 O6 95.9(14) . 3_665 ?
O5 In2 O6 76.6(9) . . ?
O5 In2 O10 149.4(14) . . ?
O6 In2 O3 94.2(11) 3_665 4_664 ?
O6 In2 O4 168.4(11) 3_665 4_664 ?
O6 In2 O4 105.6(10) . 4_664 ?
O6 In2 O6 86.0(17) 3_665 . ?
O6 In2 O10 77.3(13) 3_665 . ?
O10 In2 O4 106.4(14) . 4_664 ?
O10 In2 O6 73.2(10) . . ?
C30 O3 In2 111(2) . 4_665 ?
C31 O4 In2 105(2) . 4_665 ?
C35 O5 In2 123(3) . . ?
In2 O6 In2 106.5(11) 2_655 . ?
C36 O6 In2 104(3) . . ?
C36 O6 In2 148(3) . 2_655 ?
In2 O10 In2 101.9(16) . 3_665 ?
In2 O10 In2 101.9(16) 2_655 3_665 ?
In2 O10 In2 101.9(16) . 2_655 ?
O1 In1 O1 107.4(13) 4_664 5_754 ?
O1 In1 O2 78.5(7) 4_664 4_664 ?
O1 In1 O8 75.5(9) 5_754 . ?
O1 In1 O8 176.6(8) 4_664 . ?
O1 In1 O9 69.8(8) 5_754 . ?
O1 In1 O9 70.5(7) 4_664 . ?
O2 In1 O1 113.2(10) 4_664 5_754 ?
O2 In1 O8 102.1(11) 4_664 . ?
O2 In1 O9 147.8(9) 4_664 . ?
O7 In1 O1 95.0(9) . 4_664 ?
O7 In1 O1 146.4(10) . 5_754 ?
O7 In1 O2 95.3(11) . 4_664 ?
O7 In1 O8 81.6(8) . . ?
O7 In1 O9 95.8(12) . . ?
O9 In1 O8 109.4(11) . . ?
In1 O1 In1 113.8(9) 4_665 5_755 ?
C24 O1 In1 111(2) . 4_665 ?
C24 O1 In1 127(2) . 5_755 ?
C25 O2 In1 113(2) . 4_665 ?
C41 O7 In1 119.0(19) . . ?
C42 O8 In1 101.4(18) . . ?
In1 O9 In1 105.6(11) 2_645 . ?
In1 O9 In1 105.6(11) 2_645 3_765 ?
In1 O9 In1 105.6(11) 3_765 . ?
N1 In3 Cl1 103.2(11) . . ?
N2 In3 Cl1 96.8(15) . . ?
N2 In3 N1 84.6(10) . . ?
N2 In3 N3 97.8(12) . . ?
N2 In3 N4 147.7(12) . . ?
N3 In3 Cl1 105.8(12) . . ?
N3 In3 N1 150.4(10) . . ?
N3 In3 N4 85.9(11) . . ?
N4 In3 Cl1 113.1(12) . . ?
N4 In3 N1 77.3(9) . . ?
C2 C1 C20 129(2) . . ?
C2 C1 C21 115(2) . . ?
C20 C1 C21 116(2) . . ?
C2 N1 In3 128.1(16) . . ?
C2 N1 C5 108.0 . . ?
C5 N1 In3 123.3(15) . . ?
C1 C2 N1 124(2) . . ?
C1 C2 C3 124(2) . . ?
N1 C2 C3 108.0 . . ?
C2 C3 H3 126.0 . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3 126.0 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1 . . ?
C5 C4 H4 126.0 . . ?
N1 C5 C4 107.9 . . ?
C6 C5 N1 120(2) . . ?
C6 C5 C4 128(2) . . ?
C5 C6 C27 114(2) . . ?
C7 C6 C5 127(3) . . ?
C7 C6 C27 114(2) . . ?
C7 N2 In3 134.0(16) . . ?
C7 N2 C10 108.0 . . ?
C10 N2 In3 117.6(16) . . ?
C6 C7 N2 121(2) . . ?
C6 C7 C8 129(2) . . ?
C8 C7 N2 108.0 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 107.9 . . ?
C9 C8 H8 126.0 . . ?
C8 C9 H9 126.0 . . ?
C10 C9 C8 108.1 . . ?
C10 C9 H9 126.0 . . ?
N2 C10 C11 134(2) . . ?
C9 C10 N2 108.0 . . ?
C9 C10 C11 117(2) . . ?
C10 C11 C33 111(2) . . ?
C12 C11 C10 120(3) . . ?
C12 C11 C33 114(2) . . ?
C12 N3 In3 120(2) . . ?
C12 N3 C15 108.0 . . ?
C15 N3 In3 125(2) . . ?
C11 C12 N3 120(3) . . ?
C11 C12 C13 131(3) . . ?
N3 C12 C13 108.0 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0 . . ?
C14 C13 H13 126.0 . . ?
C13 C14 H14 126.0 . . ?
C15 C14 C13 107.9 . . ?
C15 C14 H14 126.0 . . ?
N3 C15 C16 118(3) . . ?
C14 C15 N3 108.1 . . ?
C14 C15 C16 131(3) . . ?
C15 C16 C17 123(3) . . ?
C15 C16 C39 114(2) . . ?
C17 C16 C39 122(3) . . ?
C17 N4 In3 111.0(18) . . ?
C17 N4 C20 108.1 . . ?
C20 N4 In3 132.8(19) . . ?
N4 C17 C16 137(3) . . ?
C18 C17 C16 114(3) . . ?
C18 C17 N4 108.0 . . ?
C17 C18 H18 126.0 . . ?
C17 C18 C19 108.0 . . ?
C19 C18 H18 126.0 . . ?
C18 C19 H19 126.0 . . ?
C20 C19 C18 108.0 . . ?
C20 C19 H19 126.0 . . ?
C1 C20 N4 118(2) . . ?
C1 C20 C19 134(3) . . ?
C19 C20 N4 107.9 . . ?
C22 C21 C1 124(3) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C1 116(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
O1 C24 C23 120(3) . . ?
O1 C24 C25 118(3) . . ?
C23 C24 C25 120.0 . . ?
O2 C25 C24 116(3) . . ?
O2 C25 C26 124(3) . . ?
C26 C25 C24 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C6 116(3) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C6 124(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
O3 C30 C29 118(3) . . ?
O3 C30 C31 122(3) . . ?
C29 C30 C31 120.0 . . ?
O4 C31 C30 116(3) . . ?
O4 C31 C32 119(3) . . ?
C32 C31 C30 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C11 109(4) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 C11 131(4) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
O5 C35 C34 129(4) . . ?
O5 C35 C36 111(4) . . ?
C36 C35 C34 120.0 . . ?
O6 C36 C35 125(4) . . ?
O6 C36 C37 115(4) . . ?
C35 C36 C37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C16 113(3) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 C16 127(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
O7 C41 C40 126(3) . . ?
O7 C41 C42 114(3) . . ?
C40 C41 C42 120.0 . . ?
O8 C42 C41 123(3) . . ?
O8 C42 C43 117(3) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?

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
In2 O3 C30 C29 176.5(14) 4_665 . . . ?
In2 O3 C30 C31 -10(3) 4_665 . . . ?
In2 O4 C31 C30 35(3) 4_665 . . . ?
In2 O4 C31 C32 -171.0(15) 4_665 . . . ?
In2 O5 C35 C34 -169.8(19) . . . . ?
In2 O5 C35 C36 2(4) . . . . ?
In2 O6 C36 C35 -171(3) 2_655 . . . ?
In2 O6 C36 C35 -8(3) . . . . ?
In2 O6 C36 C37 169.9(14) . . . . ?
In2 O6 C36 C37 7(6) 2_655 . . . ?
O3 C30 C31 O4 -20(3) . . . . ?
O3 C30 C31 C32 -174(3) . . . . ?
O4 C31 C32 C27 -153(3) . . . . ?
O5 C35 C36 O6 5(3) . . . . ?
O5 C35 C36 C37 -173(3) . . . . ?
O6 C36 C37 C38 -178(3) . . . . ?
In1 O1 C24 C23 -28(3) 5_755 . . . ?
In1 O1 C24 C23 -175.1(14) 4_665 . . . ?
In1 O1 C24 C25 23(2) 4_665 . . . ?
In1 O1 C24 C25 169.5(15) 5_755 . . . ?
In1 O2 C25 C24 1(3) 4_665 . . . ?
In1 O2 C25 C26 -177.3(13) 4_665 . . . ?
In1 O7 C41 C40 174.3(16) . . . . ?
In1 O7 C41 C42 -10(3) . . . . ?
In1 O8 C42 C41 -10(3) . . . . ?
In1 O8 C42 C43 179.5(15) . . . . ?
O1 In1 O7 C41 51(3) 5_754 . . . ?
O1 In1 O7 C41 -177(2) 4_664 . . . ?
O1 C24 C25 O2 -16(3) . . . . ?
O1 C24 C25 C26 162(3) . . . . ?
O2 In1 O7 C41 -98(2) 4_664 . . . ?
O2 C25 C26 C21 178(3) . . . . ?
O7 C41 C42 O8 14(3) . . . . ?
O7 C41 C42 C43 -176(3) . . . . ?
O8 In1 O7 C41 4(2) . . . . ?
O8 C42 C43 C44 170(3) . . . . ?
O9 In1 O7 C41 112(2) . . . . ?
In3 N1 C2 C1 -30(5) . . . . ?
In3 N1 C2 C3 171(3) . . . . ?
In3 N1 C5 C4 -172(3) . . . . ?
In3 N1 C5 C6 -15(4) . . . . ?
In3 N2 C7 C6 -8(5) . . . . ?
In3 N2 C7 C8 -173(4) . . . . ?
In3 N2 C10 C9 175(3) . . . . ?
In3 N2 C10 C11 10(5) . . . . ?
In3 N3 C12 C11 -35(4) . . . . ?
In3 N3 C12 C13 152(3) . . . . ?
In3 N3 C15 C14 -151(3) . . . . ?
In3 N3 C15 C16 46(4) . . . . ?
In3 N4 C17 C16 -17(5) . . . . ?
In3 N4 C17 C18 153(2) . . . . ?
In3 N4 C20 C1 29(4) . . . . ?
In3 N4 C20 C19 -145(3) . . . . ?
Cl1 In3 N2 C7 -82(3) . . . . ?
Cl1 In3 N2 C10 105(2) . . . . ?
C1 C2 C3 C4 -159(4) . . . . ?
C1 C21 C22 C23 179(2) . . . . ?
C1 C21 C26 C25 -179(2) . . . . ?
N1 In3 N2 C7 20(3) . . . . ?
N1 In3 N2 C10 -153(2) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
N1 C5 C6 C7 38(7) . . . . ?
N1 C5 C6 C27 -168(3) . . . . ?
C2 C1 C20 N4 -15(7) . . . . ?
C2 C1 C20 C19 157(4) . . . . ?
C2 C1 C21 C22 -105(4) . . . . ?
C2 C1 C21 C26 73(4) . . . . ?
C2 N1 C5 C4 -0.1 . . . . ?
C2 N1 C5 C6 157(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.1 . . . . ?
C3 C4 C5 C6 -155(5) . . . . ?
C4 C5 C6 C7 -170(4) . . . . ?
C4 C5 C6 C27 -16(6) . . . . ?
C5 N1 C2 C1 159(4) . . . . ?
C5 N1 C2 C3 0.0 . . . . ?
C5 C6 C7 N2 -29(8) . . . . ?
C5 C6 C7 C8 134(4) . . . . ?
C5 C6 C27 C28 113(4) . . . . ?
C5 C6 C27 C32 -62(5) . . . . ?
C6 C7 C8 C9 -164(5) . . . . ?
C6 C27 C28 C29 -175.2(19) . . . . ?
C6 C27 C32 C31 175(2) . . . . ?
N2 C7 C8 C9 0.0 . . . . ?
N2 C10 C11 C12 -29(6) . . . . ?
N2 C10 C11 C33 -165(4) . . . . ?
C7 C6 C27 C28 -90(5) . . . . ?
C7 C6 C27 C32 95(4) . . . . ?
C7 N2 C10 C9 -0.1 . . . . ?
C7 N2 C10 C11 -165(5) . . . . ?
C7 C8 C9 C10 -0.1 . . . . ?
C8 C9 C10 N2 0.1 . . . . ?
C8 C9 C10 C11 168(4) . . . . ?
C9 C10 C11 C12 167(3) . . . . ?
C9 C10 C11 C33 31(5) . . . . ?
C10 N2 C7 C6 165(5) . . . . ?
C10 N2 C7 C8 0.1 . . . . ?
C10 C11 C12 N3 41(5) . . . . ?
C10 C11 C12 C13 -148(3) . . . . ?
C10 C11 C33 C34 -130(3) . . . . ?
C10 C11 C33 C38 57(4) . . . . ?
C11 C12 C13 C14 -172(5) . . . . ?
C11 C33 C34 C35 -174(2) . . . . ?
C11 C33 C38 C37 172(3) . . . . ?
N3 In3 N2 C7 171(3) . . . . ?
N3 In3 N2 C10 -2(2) . . . . ?
N3 C12 C13 C14 0.0 . . . . ?
N3 C15 C16 C17 -12(6) . . . . ?
N3 C15 C16 C39 175(3) . . . . ?
C12 C11 C33 C34 91(4) . . . . ?
C12 C11 C33 C38 -82(4) . . . . ?
C12 N3 C15 C14 0.0 . . . . ?
C12 N3 C15 C16 -163(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N3 0.0 . . . . ?
C13 C14 C15 C16 160(5) . . . . ?
C14 C15 C16 C17 -171(3) . . . . ?
C14 C15 C16 C39 16(6) . . . . ?
C15 N3 C12 C11 173(4) . . . . ?
C15 N3 C12 C13 0.0 . . . . ?
C15 C16 C17 N4 0(8) . . . . ?
C15 C16 C17 C18 -169(4) . . . . ?
C15 C16 C39 C40 -88(4) . . . . ?
C15 C16 C39 C44 93(4) . . . . ?
C16 C17 C18 C19 172(4) . . . . ?
C16 C39 C40 C41 -179(3) . . . . ?
C16 C39 C44 C43 179(3) . . . . ?
N4 In3 N2 C7 76(4) . . . . ?
N4 In3 N2 C10 -97(3) . . . . ?
N4 C17 C18 C19 0.0 . . . . ?
C17 C16 C39 C40 99(4) . . . . ?
C17 C16 C39 C44 -80(5) . . . . ?
C17 N4 C20 C1 174(4) . . . . ?
C17 N4 C20 C19 -0.1 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C1 -173(5) . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C20 C1 C2 N1 17(8) . . . . ?
C20 C1 C2 C3 173(4) . . . . ?
C20 C1 C21 C22 71(5) . . . . ?
C20 C1 C21 C26 -110(4) . . . . ?
C20 N4 C17 C16 -170(5) . . . . ?
C20 N4 C17 C18 0.0 . . . . ?
C21 C1 C2 N1 -167(3) . . . . ?
C21 C1 C2 C3 -11(6) . . . . ?
C21 C1 C20 N4 169(3) . . . . ?
C21 C1 C20 C19 -19(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 O1 -162(3) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 O2 -179(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 C6 C7 N2 177(3) . . . . ?
C27 C6 C7 C8 -21(6) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 O3 174(3) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 O4 154(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C33 C11 C12 N3 176(3) . . . . ?
C33 C11 C12 C13 -13(6) . . . . ?
C33 C34 C35 O5 172(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 O6 178(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C39 C16 C17 N4 173(3) . . . . ?
C39 C16 C17 C18 3(6) . . . . ?
C39 C40 C41 O7 175(3) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 O8 -170(3) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?

_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 -0.876 -0.415 -0.533 15194.5 1818.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(12)
2 0.50(12)

####################################################################### 
# 
# 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_af126
_database_code_depnum_ccdc_archive 'CCDC 2284770'
loop_
_audit_author_name
_audit_author_address
'thomas devic'
;cnrs
France
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H74 In3 N12 O25, 2(O)'
_chemical_formula_sum            'C132 H74 In3 N12 O27'
_chemical_formula_weight         2604.49
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1313(5)
_cell_length_b                   12.0464(5)
_cell_length_c                   31.5692(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.475(4)
_cell_angle_gamma                90
_cell_volume                     5705.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293.15
_cell_measurement_reflns_used    8670
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      26.5510
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2626
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36497
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.352
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7557
_reflns_number_total             13577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13577
_refine_ls_number_restraints     1394
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+7.4280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6B-C35
 1.4 with sigma of 0.005
 O10A-H10A
 0.82 with sigma of 0.01
 O6A-C37
 1.4 with sigma of 0.005
 O10B-C59
 1.4 with sigma of 0.005
 O5-O6B
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C43 \\sim In1 \\sim OW1 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim C1 \\sim C4
\\sim C6 \\sim C9 \\sim C11 \\sim C14 \\sim C16 \\sim C19 \\sim C2 \\sim C20
\\sim C3 \\sim C5 \\sim C7 \\sim C8 \\sim C10 \\sim C12 \\sim C13 \\sim C15
\\sim C17 \\sim C18 \\sim C39 \\sim C21 \\sim C27 \\sim C33 \\sim C40 \\sim C44
\\sim C22 \\sim C26 \\sim C28 \\sim C32 \\sim C34 \\sim C38 \\sim C41 \\sim C23
\\sim C25 \\sim C29 \\sim C31 \\sim C35 \\sim C37 \\sim C42 \\sim O8A \\sim O8B
\\sim C24 \\sim O2A \\sim O2B \\sim C30 \\sim O4 \\sim C36 \\sim O6B \\sim O6A
\\sim O7 \\sim O1 \\sim O3 \\sim O5 \\sim In2 \\sim N5 \\sim N6 \\sim C45 \\sim
C48 \\sim C53 \\sim C46 \\sim C54 \\sim C47 \\sim C49 \\sim C61 \\sim C50 \\sim
C55 \\sim C62 \\sim C66 \\sim C51 \\sim C56 \\sim C60 \\sim C63 \\sim C65 \\sim
C52 \\sim C57 \\sim C59 \\sim C64 \\sim O12 \\sim C58 \\sim O10A \\sim O10B
\\sim O11 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C42, In1, OW1, N1, N2, N3, N4, C1, C4, C6, C9, C11, C14, C16, C19, C2, C20,
 C3, C5, C7, C8, C10, C12, C13, C15, C17, C18, C39, C21, C27, C33, C40, C44,
 C22, C26, C28, C32, C34, C38, C41, C43, C23, C25, C29, C31, C35, C37, O8A, O8B,
  C24, O2A, O2B, C30, O4, C36, O6B, O6A, O7, O1, O3, O5, C53, In2, N5, N6, C45,
 C48, C46, C54, C47, C49, C61, C50, C55, C62, C66, C51, C56, C60, C63, C65, C52,
  C57, C59, C64, O12, C58, O10A, O10B, O11, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2B)=Sof(H2B)=1-FVAR(1)
 Sof(O2A)=Sof(H2A)=FVAR(1)
 Sof(O8B)=Sof(H8B)=1-FVAR(2)
 Sof(O8A)=Sof(H8A)=FVAR(2)
 Sof(O6B)=Sof(H6B)=1-FVAR(3)
 Sof(O6A)=Sof(H6A)=FVAR(3)
 Sof(O10B)=Sof(H10B)=1-FVAR(4)
 Sof(O10A)=Sof(H10A)=FVAR(4)
 Fixed Sof: OW1(0.5) HW1A(0.5) HW1B(0.5) In2(0.5)
 Fixed X: H6A(0.78984) H6B(0.72214) H10A(-0.51869) H10B(-0.514441)
 Fixed Y: H6A(0.83608) H6B(0.54587) H10A(1.06458) H10B(0.79022)
 Fixed Z: H6A(0.09499) H6B(-0.04586) H10A(-0.149699) H10B(-0.010311)
6.a Rotating group:
 OW1(HW1A,HW1B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C22(H22), C26(H26), C28(H28), C29(H29), C32(H32), C34(H34), C38(H38), C40(H40),
  C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C56(H56), C60(H60),
 C62(H62), C63(H63), C66(H66)
6.c Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O2B(H2B), O3(H3A), O4(H4), O5(H5), O8A(H8A), O8B(H8B), O9(H9),
 O11(H11), O12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
In1 In 0.42753(2) 0.40588(4) 0.15999(2) 0.04265(16) Uani 1 1 d . . . . .
OW1 O 0.3836(8) 0.2899(12) 0.0929(4) 0.096(4) Uani 0.5 1 d . . P . .
HW1A H 0.382338 0.330768 0.059037 0.144 Uiso 0.5 1 d R U P . .
HW1B H 0.429328 0.216127 0.084527 0.144 Uiso 0.5 1 d R U P . .
In2 In 0.00664(8) 1.02147(9) -0.00739(4) 0.0424(3) Uani 0.5 1 d . . P . .
N1 N 0.2887(3) 0.4142(4) 0.16269(15) 0.0414(10) Uani 1 1 d . U . . .
N2 N 0.4282(3) 0.2496(5) 0.19040(15) 0.0476(12) Uani 1 1 d . U . . .
N3 N 0.5522(3) 0.3667(5) 0.14208(16) 0.0496(12) Uani 1 1 d . U . . .
N4 N 0.4110(3) 0.5251(5) 0.11064(17) 0.0531(13) Uani 1 1 d . U . . .
C1 C 0.2332(4) 0.4960(5) 0.14455(19) 0.0441(12) Uani 1 1 d . U . . .
C2 C 0.1487(4) 0.4836(5) 0.15978(19) 0.0445(13) Uani 1 1 d . U . . .
H2 H 0.098814 0.528189 0.152458 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1540(4) 0.3958(5) 0.18670(18) 0.0439(13) Uani 1 1 d . U . . .
H3 H 0.109043 0.369529 0.201514 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2427(3) 0.3506(5) 0.18811(18) 0.0405(11) Uani 1 1 d . U . . .
C5 C 0.2746(4) 0.2535(5) 0.20943(18) 0.0452(12) Uani 1 1 d . U . . .
C6 C 0.3596(4) 0.2085(6) 0.2100(2) 0.0522(14) Uani 1 1 d . U . . .
C7 C 0.3923(5) 0.1103(7) 0.2329(2) 0.0693(18) Uani 1 1 d . U . . .
H7 H 0.359305 0.064612 0.248684 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4768(5) 0.0956(7) 0.2277(3) 0.0720(19) Uani 1 1 d . U . . .
H8 H 0.513816 0.038836 0.239487 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5009(4) 0.1829(6) 0.2008(2) 0.0523(14) Uani 1 1 d . U . . .
C10 C 0.5852(4) 0.1972(6) 0.1869(2) 0.0538(14) Uani 1 1 d . U . . .
C11 C 0.6074(4) 0.2838(6) 0.15912(19) 0.0497(13) Uani 1 1 d . U . . .
C12 C 0.6910(4) 0.2957(7) 0.1431(2) 0.0596(16) Uani 1 1 d . U . . .
H12 H 0.740149 0.249313 0.149440 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6869(4) 0.3840(7) 0.1178(2) 0.0609(16) Uani 1 1 d . U . . .
H13 H 0.732257 0.410702 0.103313 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5982(4) 0.4313(6) 0.1168(2) 0.0518(14) Uani 1 1 d . U . . .
C15 C 0.5648(4) 0.5220(6) 0.0923(2) 0.0598(15) Uani 1 1 d . U . . .
C16 C 0.4772(5) 0.5644(7) 0.0887(2) 0.0620(16) Uani 1 1 d . U . . .
C17 C 0.4402(5) 0.6533(8) 0.0613(3) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.470645 0.695524 0.043215 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3545(5) 0.6642(7) 0.0665(3) 0.0743(19) Uani 1 1 d . U . . .
H18 H 0.314447 0.714268 0.052175 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3348(5) 0.5853(6) 0.0982(2) 0.0575(15) Uani 1 1 d . U . . .
C20 C 0.2539(4) 0.5733(6) 0.1140(2) 0.0518(14) Uani 1 1 d . U . . .
C21 C 0.2089(4) 0.1903(6) 0.23079(19) 0.0483(13) Uani 1 1 d . U . . .
C22 C 0.1785(5) 0.0881(6) 0.2149(2) 0.0580(15) Uani 1 1 d . U . . .
H22 H 0.200422 0.059186 0.191067 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1158(5) 0.0279(6) 0.2340(2) 0.0617(16) Uani 1 1 d . U . . .
C24 C 0.0822(4) 0.0699(6) 0.2695(2) 0.0534(14) Uani 1 1 d . U . . .
C25 C 0.1121(5) 0.1708(7) 0.2852(2) 0.0598(15) Uani 1 1 d . U . . .
C26 C 0.1751(5) 0.2307(6) 0.2664(2) 0.0602(16) Uani 1 1 d . U . . .
H26 H 0.194818 0.298819 0.277842 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6584(4) 0.1207(6) 0.2035(2) 0.0588(15) Uani 1 1 d . U . . .
C28 C 0.6547(6) 0.0091(7) 0.1960(3) 0.081(2) Uani 1 1 d . U . . .
H28 H 0.602865 -0.022082 0.181826 0.097 Uiso 1 1 calc R U . . .
C29 C 0.7277(6) -0.0585(8) 0.2093(3) 0.090(2) Uani 1 1 d . U . . .
H29 H 0.724739 -0.133889 0.202903 0.108 Uiso 1 1 calc R U . . .
C30 C 0.8051(5) -0.0150(7) 0.2319(3) 0.0749(19) Uani 1 1 d . U . . .
C31 C 0.8023(5) 0.0907(8) 0.2427(3) 0.083(2) Uani 1 1 d . U . . .
C32 C 0.7309(5) 0.1580(7) 0.2284(3) 0.076(2) Uani 1 1 d . U . . .
H32 H 0.733060 0.232438 0.236306 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6294(5) 0.5795(8) 0.0669(3) 0.0818(19) Uani 1 1 d . U . . .
C34 C 0.6413(7) 0.5485(11) 0.0283(3) 0.108(3) Uani 1 1 d . U . . .
H34 H 0.607169 0.491058 0.015018 0.130 Uiso 1 1 calc R U . . .
C35 C 0.7062(8) 0.6023(12) 0.0065(4) 0.124(3) Uani 1 1 d D U . . .
C36 C 0.7577(8) 0.6835(12) 0.0251(4) 0.128(3) Uani 1 1 d . U . . .
C37 C 0.7490(8) 0.7127(11) 0.0646(4) 0.135(3) Uani 1 1 d D U . . .
C38 C 0.6860(7) 0.6618(10) 0.0864(4) 0.114(3) Uani 1 1 d . U . . .
H38 H 0.681337 0.682670 0.114410 0.137 Uiso 1 1 calc R U . . .
C39 C 0.1789(4) 0.6502(6) 0.0962(2) 0.0553(14) Uani 1 1 d . U . . .
C40 C 0.1257(5) 0.6223(7) 0.0601(2) 0.0716(19) Uani 1 1 d . U . . .
H40 H 0.136713 0.557583 0.045581 0.086 Uiso 1 1 calc R U . . .
C41 C 0.0541(5) 0.6904(7) 0.0444(2) 0.0723(18) Uani 1 1 d . U . . .
C42 C 0.0369(4) 0.7856(6) 0.0647(2) 0.0575(14) Uani 1 1 d . U . . .
C43 C 0.0910(6) 0.8137(7) 0.1017(3) 0.080(2) Uani 1 1 d . U . . .
C44 C 0.1616(5) 0.7464(7) 0.1170(3) 0.078(2) Uani 1 1 d . U . . .
H44 H 0.198185 0.766469 0.141754 0.094 Uiso 1 1 calc R U . . .
O1 O 0.0221(3) 0.0121(4) 0.28874(15) 0.0626(12) Uani 1 1 d . U . . .
O2A O 0.0838(9) -0.0715(9) 0.2153(3) 0.088(4) Uani 0.528(10) 1 d . U P . .
H2A H 0.043144 -0.058427 0.196141 0.132 Uiso 0.528(10) 1 calc R U P . .
O2B O 0.0708(9) 0.2231(11) 0.3179(4) 0.084(4) Uani 0.472(10) 1 d . U P . .
H2B H 0.095633 0.203446 0.341299 0.126 Uiso 0.472(10) 1 calc R U P . .
O3 O 0.8754(4) -0.0850(5) 0.2422(2) 0.095(2) Uani 1 1 d . U . . .
H3A H 0.913638 -0.053872 0.258855 0.143 Uiso 1 1 calc R U . . .
O4 O 0.8801(5) 0.1426(8) 0.2627(3) 0.149(3) Uani 1 1 d . U . . .
H4 H 0.899155 0.108287 0.284381 0.224 Uiso 1 1 calc R U . . .
O5 O 0.8248(6) 0.7290(10) 0.0060(3) 0.170(4) Uani 1 1 d D U . . .
H5 H 0.817243 0.714279 -0.019596 0.256 Uiso 1 1 calc R U . . .
O6A O 0.8149(10) 0.7826(14) 0.0848(5) 0.177(6) Uani 0.631(13) 1 d D U P . .
H6A H 0.789840 0.836080 0.094990 0.266 Uiso 0.631(13) 1 d . U P . .
O6B O 0.7316(17) 0.612(2) -0.0342(5) 0.159(7) Uani 0.369(13) 1 d D U P . .
H6B H 0.722140 0.545870 -0.045860 0.239 Uiso 0.369(13) 1 d . U P . .
O7 O -0.0320(3) 0.8538(5) 0.04874(15) 0.0680(13) Uani 1 1 d . U . . .
O8A O -0.0120(9) 0.6414(12) 0.0145(4) 0.112(5) Uani 0.536(11) 1 d . U P . .
H8A H -0.053029 0.685515 0.008444 0.167 Uiso 0.536(11) 1 calc R U P . .
O8B O 0.0580(10) 0.8964(9) 0.1277(4) 0.083(4) Uani 0.464(11) 1 d . U P . .
H8B H 0.014952 0.871881 0.137983 0.125 Uiso 0.464(11) 1 calc R U P . .
N5 N -0.1130(3) 1.0814(4) 0.01524(15) 0.0459(11) Uani 1 1 d . U . . .
N6 N 0.0783(3) 1.0833(4) 0.04935(15) 0.0474(12) Uani 1 1 d . U . . .
C45 C -0.1154(4) 1.1597(6) 0.04638(19) 0.0485(13) Uani 1 1 d . U . . .
C46 C -0.2051(4) 1.1948(6) 0.0465(2) 0.0581(16) Uani 1 1 d . U . . .
H46 H -0.225004 1.247111 0.064739 0.070 Uiso 1 1 calc R U . . .
C47 C -0.2559(5) 1.1388(7) 0.0155(2) 0.0609(16) Uani 1 1 d . U . . .
H47 H -0.317297 1.145508 0.008349 0.073 Uiso 1 1 calc R U . . .
C48 C -0.1984(4) 1.0669(6) -0.00453(19) 0.0488(13) Uani 1 1 d . U . . .
C49 C -0.2245(4) 0.9930(6) -0.0388(2) 0.0535(14) Uani 1 1 d . U . . .
C50 C -0.1692(4) 0.9253(6) -0.05919(19) 0.0511(14) Uani 1 1 d . U . . .
C51 C -0.1963(5) 0.8493(7) -0.0934(2) 0.0633(17) Uani 1 1 d . U . . .
H51 H -0.254287 0.838165 -0.106508 0.076 Uiso 1 1 calc R U . . .
C52 C -0.1235(4) 0.7972(7) -0.1034(2) 0.0652(18) Uani 1 1 d . U . . .
H52 H -0.121800 0.744444 -0.124751 0.078 Uiso 1 1 calc R U . . .
C53 C 0.0484(4) 1.1621(6) 0.07484(19) 0.0530(15) Uani 1 1 d . U . . .
C54 C -0.0400(4) 1.1990(6) 0.0740(2) 0.0534(14) Uani 1 1 d . U . . .
C55 C -0.3230(5) 0.9848(8) -0.0530(2) 0.0734(18) Uani 1 1 d . U . . .
C56 C -0.3617(6) 1.0453(10) -0.0853(3) 0.107(3) Uani 1 1 d . U . . .
H56 H -0.327357 1.087856 -0.101551 0.128 Uiso 1 1 calc R U . . .
C57 C -0.4603(7) 1.0445(12) -0.0955(4) 0.121(3) Uani 1 1 d . U . . .
C58 C -0.5044(7) 0.9709(13) -0.0750(4) 0.127(3) Uani 1 1 d . U . . .
C59 C -0.4656(7) 0.8921(12) -0.0446(4) 0.142(3) Uani 1 1 d D U . . .
C60 C -0.3752(7) 0.9178(12) -0.0322(4) 0.127(3) Uani 1 1 d . U . . .
H60 H -0.348408 0.885434 -0.006968 0.152 Uiso 1 1 calc R U . . .
C61 C -0.0577(4) 1.2912(7) 0.1047(2) 0.0609(15) Uani 1 1 d . U . . .
C62 C -0.0696(5) 1.3976(7) 0.0896(3) 0.0719(18) Uani 1 1 d . U . . .
H62 H -0.064628 1.412529 0.061066 0.086 Uiso 1 1 calc R U . . .
C63 C -0.0895(5) 1.4849(8) 0.1169(3) 0.080(2) Uani 1 1 d . U . . .
H63 H -0.096593 1.557231 0.106745 0.097 Uiso 1 1 calc R U . . .
C64 C -0.0978(5) 1.4613(8) 0.1576(3) 0.0775(18) Uani 1 1 d . U . . .
C65 C -0.0841(5) 1.3575(8) 0.1727(2) 0.0710(17) Uani 1 1 d . U . . .
C66 C -0.0635(5) 1.2689(8) 0.1462(2) 0.0696(17) Uani 1 1 d . U . . .
H66 H -0.054152 1.197498 0.156992 0.084 Uiso 1 1 calc R U . . .
O9 O -0.5973(5) 0.9589(12) -0.0876(3) 0.172(4) Uani 1 1 d . U . . .
H9 H -0.614552 0.901038 -0.077733 0.259 Uiso 1 1 calc R U . . .
O10A O -0.4916(12) 1.1053(13) -0.1317(5) 0.150(7) Uani 0.486(13) 1 d D U P . .
H10A H -0.518690 1.064579 -0.149699 0.225 Uiso 0.486(13) 1 d D U P . .
O10B O -0.5102(11) 0.7934(14) -0.0360(6) 0.190(7) Uani 0.514(13) 1 d D U P . .
H10B H -0.514441 0.790220 -0.010311 0.286 Uiso 0.514(13) 1 d . U P . .
O11 O -0.1214(5) 1.5390(6) 0.1854(2) 0.109(2) Uani 1 1 d . U . . .
H11 H -0.139696 1.594712 0.172120 0.163 Uiso 1 1 calc R U . . .
O12 O -0.0901(6) 1.3436(7) 0.2152(2) 0.114(2) Uani 1 1 d . U . . .
H12A H -0.105921 1.279886 0.219407 0.172 Uiso 1 1 calc R U . . .
OW2 O 0.9045(12) 0.7691(10) 0.1728(4) 0.255(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 OW1 2.553(11) . ?
In1 N1 2.116(4) . ?
In1 N2 2.112(5) . ?
In1 N3 2.093(5) . ?
In1 N4 2.109(5) . ?
In1 O1 2.125(4) 2 ?
OW1 HW1A 1.1742 . ?
OW1 HW1B 1.1769 . ?
In2 In2 0.7420(15) 3_575 ?
In2 O7 2.059(5) 3_575 ?
In2 N5 2.072(5) 3_575 ?
In2 N5 2.156(5) . ?
In2 N6 2.135(5) 3_575 ?
In2 N6 2.106(5) . ?
N1 C1 1.371(7) . ?
N1 C4 1.365(7) . ?
N2 C6 1.369(8) . ?
N2 C9 1.368(8) . ?
N3 C11 1.366(8) . ?
N3 C14 1.368(8) . ?
N4 C16 1.374(8) . ?
N4 C19 1.376(8) . ?
C1 C2 1.431(8) . ?
C1 C20 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.444(8) . ?
C4 C5 1.403(8) . ?
C5 C6 1.394(8) . ?
C5 C21 1.481(8) . ?
C6 C7 1.439(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.322(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.429(10) . ?
C9 C10 1.412(9) . ?
C10 C11 1.431(9) . ?
C10 C27 1.482(9) . ?
C11 C12 1.429(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.329(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.453(8) . ?
C14 C15 1.396(10) . ?
C15 C16 1.411(9) . ?
C15 C33 1.509(10) . ?
C16 C17 1.444(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.334(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.438(10) . ?
C19 C20 1.388(9) . ?
C20 C39 1.516(8) . ?
C21 C22 1.385(9) . ?
C21 C26 1.381(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(9) . ?
C23 C24 1.387(10) . ?
C23 O2A 1.393(12) . ?
C24 C25 1.367(10) . ?
C24 O1 1.350(8) . ?
C25 C26 1.389(10) . ?
C25 O2B 1.422(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(11) . ?
C27 C32 1.341(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(11) . ?
C30 C31 1.321(11) . ?
C30 O3 1.363(9) . ?
C31 C32 1.380(10) . ?
C31 O4 1.408(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.310(13) . ?
C33 C38 1.398(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.426(14) . ?
C35 C36 1.338(18) . ?
C35 O6B 1.394(5) . ?
C36 C37 1.320(16) . ?
C36 O5 1.361(12) . ?
C37 C38 1.389(14) . ?
C37 O6A 1.394(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.349(10) . ?
C39 C44 1.374(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(10) . ?
C41 C42 1.354(11) . ?
C41 O8A 1.413(13) . ?
C42 C43 1.379(10) . ?
C42 O7 1.371(7) . ?
C43 C44 1.378(10) . ?
C43 O8B 1.421(13) . ?
C44 H44 0.9300 . ?
O2A H2A 0.8200 . ?
O2B H2B 0.8200 . ?
O3 H3A 0.8200 . ?
O4 H4 0.8200 . ?
O5 H5 0.8200 . ?
O6A H6A 0.834(18) . ?
O6B H6B 0.89(3) . ?
O8A H8A 0.8200 . ?
O8B H8B 0.8200 . ?
N5 C45 1.366(8) . ?
N5 C48 1.370(8) . ?
N6 C50 1.374(8) 3_575 ?
N6 C53 1.360(8) . ?
C45 C46 1.422(8) . ?
C45 C54 1.424(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.345(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.433(9) . ?
C48 C49 1.416(9) . ?
C49 C50 1.386(9) . ?
C49 C55 1.503(9) . ?
C50 C51 1.435(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.339(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.441(9) 3_575 ?
C53 C54 1.406(9) . ?
C54 C61 1.522(9) . ?
C55 C56 1.326(12) . ?
C55 C60 1.359(13) . ?
C56 H56 0.9300 . ?
C56 C57 1.484(14) . ?
C57 C58 1.327(17) . ?
C57 O10A 1.389(19) . ?
C58 C59 1.422(17) . ?
C58 O9 1.418(12) . ?
C59 C60 1.407(14) . ?
C59 O10B 1.410(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.371(11) . ?
C61 C66 1.349(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.418(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.339(12) . ?
C64 C65 1.344(13) . ?
C64 O11 1.362(9) . ?
C65 C66 1.415(11) . ?
C65 O12 1.366(10) . ?
C66 H66 0.9300 . ?
O9 H9 0.8200 . ?
O10A H10A 0.819(9) . ?
O10B H10B 0.824(19) . ?
O11 H11 0.8200 . ?
O12 H12A 0.8200 . ?

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 In1 OW1 84.7(3) . . ?
N1 In1 O1 101.56(17) . 2 ?
N2 In1 OW1 82.8(4) . . ?
N2 In1 N1 88.28(18) . . ?
N2 In1 O1 102.1(2) . 2 ?
N3 In1 OW1 78.4(3) . . ?
N3 In1 N1 163.0(2) . . ?
N3 In1 N2 88.3(2) . . ?
N3 In1 N4 88.7(2) . . ?
N3 In1 O1 95.43(19) . 2 ?
N4 In1 OW1 76.5(4) . . ?
N4 In1 N1 88.55(19) . . ?
N4 In1 N2 159.3(2) . . ?
N4 In1 O1 98.6(2) . 2 ?
O1 In1 OW1 172.1(3) 2 . ?
In1 OW1 HW1A 119.8 . . ?
In1 OW1 HW1B 120.1 . . ?
HW1A OW1 HW1B 93.1 . . ?
In2 In2 O7 174.8(3) 3_575 3_575 ?
In2 In2 N5 73.6(2) 3_575 . ?
In2 In2 N5 86.4(2) 3_575 3_575 ?
In2 In2 N6 82.1(3) 3_575 . ?
In2 In2 N6 77.7(3) 3_575 3_575 ?
O7 In2 N5 101.53(19) 3_575 . ?
O7 In2 N5 98.55(19) 3_575 3_575 ?
O7 In2 N6 100.7(2) 3_575 3_575 ?
O7 In2 N6 99.4(2) 3_575 . ?
N5 In2 N5 159.91(6) 3_575 . ?
N5 In2 N6 89.2(2) 3_575 3_575 ?
N5 In2 N6 89.49(19) 3_575 . ?
N6 In2 N5 87.80(19) . . ?
N6 In2 N5 86.53(19) 3_575 . ?
N6 In2 N6 159.86(6) . 3_575 ?
C1 N1 In1 125.1(4) . . ?
C4 N1 In1 125.6(4) . . ?
C4 N1 C1 108.5(5) . . ?
C6 N2 In1 124.7(4) . . ?
C9 N2 In1 126.1(4) . . ?
C9 N2 C6 108.2(5) . . ?
C11 N3 In1 125.8(4) . . ?
C11 N3 C14 108.3(5) . . ?
C14 N3 In1 125.1(4) . . ?
C16 N4 In1 125.7(4) . . ?
C16 N4 C19 108.2(5) . . ?
C19 N4 In1 125.8(4) . . ?
N1 C1 C2 108.1(5) . . ?
N1 C1 C20 125.7(5) . . ?
C20 C1 C2 126.0(5) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.1(5) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.2(5) . . ?
N1 C4 C5 125.5(5) . . ?
C5 C4 C3 126.1(5) . . ?
C4 C5 C21 116.0(5) . . ?
C6 C5 C4 126.1(6) . . ?
C6 C5 C21 117.8(6) . . ?
N2 C6 C5 127.3(6) . . ?
N2 C6 C7 107.1(5) . . ?
C5 C6 C7 125.6(6) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 C6 108.8(7) . . ?
C8 C7 H7 125.6 . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.5(6) . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C8 108.4(5) . . ?
N2 C9 C10 125.8(6) . . ?
C10 C9 C8 125.8(6) . . ?
C9 C10 C11 124.9(6) . . ?
C9 C10 C27 118.5(6) . . ?
C11 C10 C27 116.5(6) . . ?
N3 C11 C10 126.5(5) . . ?
N3 C11 C12 108.2(6) . . ?
C12 C11 C10 125.3(6) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.5(6) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.4(6) . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C13 107.6(6) . . ?
N3 C14 C15 126.4(6) . . ?
C15 C14 C13 125.9(6) . . ?
C14 C15 C16 126.6(6) . . ?
C14 C15 C33 116.1(6) . . ?
C16 C15 C33 117.3(7) . . ?
N4 C16 C15 125.0(6) . . ?
N4 C16 C17 107.9(6) . . ?
C15 C16 C17 127.1(7) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 C16 107.8(7) . . ?
C18 C17 H17 126.1 . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.3(7) . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C18 107.8(6) . . ?
N4 C19 C20 126.0(6) . . ?
C20 C19 C18 126.2(6) . . ?
C1 C20 C39 115.8(6) . . ?
C19 C20 C1 127.0(6) . . ?
C19 C20 C39 117.1(6) . . ?
C22 C21 C5 120.2(6) . . ?
C26 C21 C5 122.0(6) . . ?
C26 C21 C22 117.8(6) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 O2A 119.0(8) . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 O2A 120.8(8) . . ?
C25 C24 C23 118.5(6) . . ?
O1 C24 C23 121.0(7) . . ?
O1 C24 C25 120.5(6) . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 O2B 119.9(8) . . ?
C26 C25 O2B 118.2(8) . . ?
C21 C26 C25 120.8(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C10 122.6(7) . . ?
C32 C27 C10 120.9(7) . . ?
C32 C27 C28 116.4(7) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(9) . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 116.2(7) . . ?
C31 C30 O3 125.8(7) . . ?
O3 C30 C29 117.9(8) . . ?
C30 C31 C32 122.2(8) . . ?
C30 C31 O4 119.4(8) . . ?
C32 C31 O4 117.4(8) . . ?
C27 C32 C31 122.8(8) . . ?
C27 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C15 122.6(10) . . ?
C34 C33 C38 117.5(9) . . ?
C38 C33 C15 119.6(8) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(12) . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 121.4(11) . . ?
C36 C35 O6B 97.2(14) . . ?
O6B C35 C34 140.7(16) . . ?
C35 C36 O5 121.7(13) . . ?
C37 C36 C35 118.9(10) . . ?
C37 C36 O5 119.0(14) . . ?
C36 C37 C38 120.7(12) . . ?
C36 C37 O6A 116.0(13) . . ?
C38 C37 O6A 122.5(12) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(11) . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C20 119.8(7) . . ?
C40 C39 C44 118.9(6) . . ?
C44 C39 C20 121.2(6) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(7) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 O8A 116.1(9) . . ?
C42 C41 C40 121.2(7) . . ?
C42 C41 O8A 120.4(8) . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 O7 121.2(6) . . ?
O7 C42 C43 120.2(7) . . ?
C42 C43 O8B 116.6(8) . . ?
C44 C43 C42 120.0(8) . . ?
C44 C43 O8B 121.6(8) . . ?
C39 C44 C43 121.1(7) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C24 O1 In1 117.2(4) . 2_545 ?
C23 O2A H2A 109.5 . . ?
C25 O2B H2B 109.5 . . ?
C30 O3 H3A 109.5 . . ?
C31 O4 H4 109.5 . . ?
C36 O5 H5 109.5 . . ?
C37 O6A H6A 108.0(15) . . ?
C35 O6B H6B 104.9(18) . . ?
C42 O7 In2 118.3(4) . 3_575 ?
C41 O8A H8A 109.5 . . ?
C43 O8B H8B 109.5 . . ?
In2 N5 In2 20.09(6) 3_575 . ?
C45 N5 In2 124.8(4) . . ?
C45 N5 In2 126.3(4) . 3_575 ?
C45 N5 C48 107.8(5) . . ?
C48 N5 In2 124.7(4) . 3_575 ?
C48 N5 In2 126.1(4) . . ?
In2 N6 In2 20.14(6) . 3_575 ?
C50 N6 In2 126.9(4) 3_575 3_575 ?
C50 N6 In2 123.7(4) 3_575 . ?
C53 N6 In2 124.0(4) . 3_575 ?
C53 N6 In2 125.2(4) . . ?
C53 N6 C50 108.6(5) . 3_575 ?
N5 C45 C46 108.7(5) . . ?
N5 C45 C54 125.2(5) . . ?
C46 C45 C54 126.1(6) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 C45 107.8(6) . . ?
C47 C46 H46 126.1 . . ?
C46 C47 H47 126.2 . . ?
C46 C47 C48 107.5(6) . . ?
C48 C47 H47 126.2 . . ?
N5 C48 C47 108.2(6) . . ?
N5 C48 C49 125.6(5) . . ?
C49 C48 C47 126.2(6) . . ?
C48 C49 C55 116.0(6) . . ?
C50 C49 C48 126.8(6) . . ?
C50 C49 C55 117.2(6) . . ?
N6 C50 C49 125.9(6) 3_575 . ?
N6 C50 C51 107.5(5) 3_575 . ?
C49 C50 C51 126.6(6) . . ?
C50 C51 H51 125.9 . . ?
C52 C51 C50 108.2(6) . . ?
C52 C51 H51 125.9 . . ?
C51 C52 H52 126.3 . . ?
C51 C52 C53 107.5(6) . 3_575 ?
C53 C52 H52 126.3 3_575 . ?
N6 C53 C52 108.1(6) . 3_575 ?
N6 C53 C54 126.8(6) . . ?
C54 C53 C52 125.1(6) . 3_575 ?
C45 C54 C61 116.0(5) . . ?
C53 C54 C45 126.2(6) . . ?
C53 C54 C61 117.7(6) . . ?
C56 C55 C49 121.1(8) . . ?
C56 C55 C60 118.2(9) . . ?
C60 C55 C49 120.7(8) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.5(11) . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 117.0(11) . . ?
C58 C57 O10A 127.9(11) . . ?
O10A C57 C56 113.5(13) . . ?
C57 C58 C59 125.8(10) . . ?
C57 C58 O9 118.4(12) . . ?
O9 C58 C59 115.4(12) . . ?
C60 C59 C58 110.0(10) . . ?
C60 C59 O10B 127.1(13) . . ?
O10B C59 C58 121.8(13) . . ?
C55 C60 C59 126.9(10) . . ?
C55 C60 H60 116.5 . . ?
C59 C60 H60 116.5 . . ?
C62 C61 C54 119.1(7) . . ?
C66 C61 C54 120.8(7) . . ?
C66 C61 C62 120.1(7) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(8) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.7(9) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 120.5(8) . . ?
C63 C64 O11 122.5(10) . . ?
C65 C64 O11 117.0(8) . . ?
C64 C65 C66 121.8(8) . . ?
C64 C65 O12 115.7(8) . . ?
O12 C65 C66 122.4(9) . . ?
C61 C66 C65 118.1(9) . . ?
C61 C66 H66 121.0 . . ?
C65 C66 H66 121.0 . . ?
C58 O9 H9 109.5 . . ?
C57 O10A H10A 110.0(16) . . ?
C59 O10B H10B 109.2(18) . . ?
C64 O11 H11 109.5 . . ?
C65 O12 H12A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 N1 C1 C2 -169.7(4) . . . . ?
In1 N1 C1 C20 14.5(9) . . . . ?
In1 N1 C4 C3 169.1(4) . . . . ?
In1 N1 C4 C5 -15.0(8) . . . . ?
In1 N2 C6 C5 8.3(10) . . . . ?
In1 N2 C6 C7 -170.1(5) . . . . ?
In1 N2 C9 C8 169.3(5) . . . . ?
In1 N2 C9 C10 -11.2(10) . . . . ?
In1 N3 C11 C10 11.1(9) . . . . ?
In1 N3 C11 C12 -171.0(4) . . . . ?
In1 N3 C14 C13 170.9(4) . . . . ?
In1 N3 C14 C15 -12.7(10) . . . . ?
In1 N4 C16 C15 7.7(11) . . . . ?
In1 N4 C16 C17 -173.5(5) . . . . ?
In1 N4 C19 C18 174.5(5) . . . . ?
In1 N4 C19 C20 -4.4(11) . . . . ?
In2 N5 C45 C46 -167.4(4) 3_575 . . . ?
In2 N5 C45 C46 167.9(4) . . . . ?
In2 N5 C45 C54 -12.2(9) . . . . ?
In2 N5 C45 C54 12.5(9) 3_575 . . . ?
In2 N5 C48 C47 167.8(4) 3_575 . . . ?
In2 N5 C48 C47 -167.6(4) . . . . ?
In2 N5 C48 C49 -12.1(9) 3_575 . . . ?
In2 N5 C48 C49 12.6(9) . . . . ?
In2 N6 C53 C52 170.7(5) 3_575 . . 3_575 ?
In2 N6 C53 C52 -164.8(5) . . . 3_575 ?
In2 N6 C53 C54 15.0(10) . . . . ?
In2 N6 C53 C54 -9.5(10) 3_575 . . . ?
N1 C1 C2 C3 0.1(7) . . . . ?
N1 C1 C20 C19 -3.6(11) . . . . ?
N1 C1 C20 C39 175.5(6) . . . . ?
N1 C4 C5 C6 3.3(10) . . . . ?
N1 C4 C5 C21 -172.5(5) . . . . ?
N2 C6 C7 C8 1.3(9) . . . . ?
N2 C9 C10 C11 -0.9(11) . . . . ?
N2 C9 C10 C27 176.3(6) . . . . ?
N3 C11 C12 C13 0.9(8) . . . . ?
N3 C14 C15 C16 -0.3(13) . . . . ?
N3 C14 C15 C33 -179.9(7) . . . . ?
N4 C16 C17 C18 -1.1(10) . . . . ?
N4 C19 C20 C1 -2.0(12) . . . . ?
N4 C19 C20 C39 178.9(7) . . . . ?
C1 N1 C4 C3 -1.3(6) . . . . ?
C1 N1 C4 C5 174.6(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C20 C39 C40 -92.7(8) . . . . ?
C1 C20 C39 C44 84.9(9) . . . . ?
C2 C1 C20 C19 -178.7(7) . . . . ?
C2 C1 C20 C39 0.4(10) . . . . ?
C2 C3 C4 N1 1.4(7) . . . . ?
C2 C3 C4 C5 -174.5(6) . . . . ?
C3 C4 C5 C6 178.5(6) . . . . ?
C3 C4 C5 C21 2.7(9) . . . . ?
C4 N1 C1 C2 0.7(7) . . . . ?
C4 N1 C1 C20 -175.1(6) . . . . ?
C4 C5 C6 N2 0.3(11) . . . . ?
C4 C5 C6 C7 178.4(7) . . . . ?
C4 C5 C21 C22 110.3(7) . . . . ?
C4 C5 C21 C26 -68.8(8) . . . . ?
C5 C6 C7 C8 -177.1(7) . . . . ?
C5 C21 C22 C23 -179.0(6) . . . . ?
C5 C21 C26 C25 178.5(6) . . . . ?
C6 N2 C9 C8 0.6(8) . . . . ?
C6 N2 C9 C10 -180.0(7) . . . . ?
C6 C5 C21 C22 -65.9(8) . . . . ?
C6 C5 C21 C26 115.0(7) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C7 C8 C9 N2 0.2(9) . . . . ?
C7 C8 C9 C10 -179.2(7) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
C8 C9 C10 C27 -4.3(11) . . . . ?
C9 N2 C6 C5 177.2(6) . . . . ?
C9 N2 C6 C7 -1.1(8) . . . . ?
C9 C10 C11 N3 1.0(11) . . . . ?
C9 C10 C11 C12 -176.5(7) . . . . ?
C9 C10 C27 C28 62.5(10) . . . . ?
C9 C10 C27 C32 -114.9(9) . . . . ?
C10 C11 C12 C13 178.9(7) . . . . ?
C10 C27 C28 C29 174.9(8) . . . . ?
C10 C27 C32 C31 -176.6(8) . . . . ?
C11 N3 C14 C13 0.9(7) . . . . ?
C11 N3 C14 C15 177.3(7) . . . . ?
C11 C10 C27 C28 -120.1(8) . . . . ?
C11 C10 C27 C32 62.5(10) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 N3 -0.4(8) . . . . ?
C12 C13 C14 C15 -176.8(7) . . . . ?
C13 C14 C15 C16 175.4(7) . . . . ?
C13 C14 C15 C33 -4.1(11) . . . . ?
C14 N3 C11 C10 -179.1(6) . . . . ?
C14 N3 C11 C12 -1.1(7) . . . . ?
C14 C15 C16 N4 3.0(13) . . . . ?
C14 C15 C16 C17 -175.5(8) . . . . ?
C14 C15 C33 C34 87.9(11) . . . . ?
C14 C15 C33 C38 -85.4(11) . . . . ?
C15 C16 C17 C18 177.6(8) . . . . ?
C15 C33 C34 C35 -177.1(10) . . . . ?
C15 C33 C38 C37 177.1(11) . . . . ?
C16 N4 C19 C18 1.0(9) . . . . ?
C16 N4 C19 C20 -177.9(7) . . . . ?
C16 C15 C33 C34 -91.7(11) . . . . ?
C16 C15 C33 C38 95.0(10) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
C17 C18 C19 N4 -1.7(10) . . . . ?
C17 C18 C19 C20 177.2(8) . . . . ?
C18 C19 C20 C1 179.3(7) . . . . ?
C18 C19 C20 C39 0.2(11) . . . . ?
C19 N4 C16 C15 -178.8(7) . . . . ?
C19 N4 C16 C17 0.0(9) . . . . ?
C19 C20 C39 C40 86.5(9) . . . . ?
C19 C20 C39 C44 -95.9(9) . . . . ?
C20 C1 C2 C3 176.0(6) . . . . ?
C20 C39 C40 C41 177.3(7) . . . . ?
C20 C39 C44 C43 -177.2(8) . . . . ?
C21 C5 C6 N2 176.1(6) . . . . ?
C21 C5 C6 C7 -5.8(10) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C21 C22 C23 O2A 176.4(8) . . . . ?
C22 C21 C26 C25 -0.6(10) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C22 C23 C24 O1 -179.2(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C23 C24 C25 O2B 171.7(8) . . . . ?
C23 C24 O1 In1 92.1(7) . . . 2_545 ?
C24 C25 C26 C21 0.7(11) . . . . ?
C25 C24 O1 In1 -86.9(7) . . . 2_545 ?
C26 C21 C22 C23 0.2(10) . . . . ?
C27 C10 C11 N3 -176.2(6) . . . . ?
C27 C10 C11 C12 6.2(10) . . . . ?
C27 C28 C29 C30 2.4(15) . . . . ?
C28 C27 C32 C31 5.8(13) . . . . ?
C28 C29 C30 C31 5.1(15) . . . . ?
C28 C29 C30 O3 -177.1(9) . . . . ?
C29 C30 C31 C32 -7.1(15) . . . . ?
C29 C30 C31 O4 -175.1(10) . . . . ?
C30 C31 C32 C27 1.7(16) . . . . ?
C32 C27 C28 C29 -7.6(13) . . . . ?
C33 C15 C16 N4 -177.4(8) . . . . ?
C33 C15 C16 C17 4.1(13) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C33 C34 C35 O6B -166(2) . . . . ?
C34 C33 C38 C37 3.5(17) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 O5 174.4(11) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C35 C36 C37 O6A 168.7(14) . . . . ?
C36 C37 C38 C33 -1(2) . . . . ?
C38 C33 C34 C35 -3.7(16) . . . . ?
C39 C40 C41 C42 0.6(13) . . . . ?
C39 C40 C41 O8A -162.5(10) . . . . ?
C40 C39 C44 C43 0.5(13) . . . . ?
C40 C41 C42 C43 -0.9(13) . . . . ?
C40 C41 C42 O7 178.4(7) . . . . ?
C41 C42 C43 C44 1.0(13) . . . . ?
C41 C42 C43 O8B -164.0(9) . . . . ?
C41 C42 O7 In2 -90.7(8) . . . 3_575 ?
C42 C43 C44 C39 -0.8(14) . . . . ?
C43 C42 O7 In2 88.5(8) . . . 3_575 ?
C44 C39 C40 C41 -0.3(13) . . . . ?
O1 C24 C25 C26 178.8(6) . . . . ?
O1 C24 C25 O2B -9.2(11) . . . . ?
O2A C23 C24 C25 -176.3(8) . . . . ?
O2A C23 C24 O1 4.6(12) . . . . ?
O2B C25 C26 C21 -171.4(8) . . . . ?
O3 C30 C31 C32 175.2(9) . . . . ?
O3 C30 C31 O4 7.2(17) . . . . ?
O4 C31 C32 C27 170.0(9) . . . . ?
O5 C36 C37 C38 -174.9(12) . . . . ?
O5 C36 C37 O6A -5(2) . . . . ?
O6A C37 C38 C33 -170.3(14) . . . . ?
O6B C35 C36 C37 173.2(16) . . . . ?
O6B C35 C36 O5 -13(2) . . . . ?
O7 C42 C43 C44 -178.3(8) . . . . ?
O7 C42 C43 O8B 16.8(13) . . . . ?
O8A C41 C42 C43 161.5(10) . . . . ?
O8A C41 C42 O7 -19.3(13) . . . . ?
O8B C43 C44 C39 163.4(10) . . . . ?
N5 C45 C46 C47 -0.5(8) . . . . ?
N5 C45 C54 C53 -1.9(11) . . . . ?
N5 C45 C54 C61 176.8(6) . . . . ?
N5 C48 C49 C50 -2.1(11) . . . . ?
N5 C48 C49 C55 175.4(7) . . . . ?
N6 C50 C51 C52 0.2(9) 3_575 . . . ?
N6 C53 C54 C45 0.6(12) . . . . ?
N6 C53 C54 C61 -178.0(7) . . . . ?
C45 N5 C48 C47 -0.4(7) . . . . ?
C45 N5 C48 C49 179.7(6) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C45 C54 C61 C62 -77.1(9) . . . . ?
C45 C54 C61 C66 101.6(8) . . . . ?
C46 C45 C54 C53 177.9(7) . . . . ?
C46 C45 C54 C61 -3.4(10) . . . . ?
C46 C47 C48 N5 0.1(8) . . . . ?
C46 C47 C48 C49 179.9(7) . . . . ?
C47 C48 C49 C50 178.1(7) . . . . ?
C47 C48 C49 C55 -4.4(11) . . . . ?
C48 N5 C45 C46 0.6(7) . . . . ?
C48 N5 C45 C54 -179.5(6) . . . . ?
C48 C49 C50 N6 0.9(12) . . . 3_575 ?
C48 C49 C50 C51 179.0(7) . . . . ?
C48 C49 C55 C56 95.0(10) . . . . ?
C48 C49 C55 C60 -82.7(11) . . . . ?
C49 C50 C51 C52 -178.1(7) . . . . ?
C49 C55 C56 C57 -173.2(9) . . . . ?
C49 C55 C60 C59 -172.2(12) . . . . ?
C50 N6 C53 C52 -2.2(8) 3_575 . . 3_575 ?
C50 N6 C53 C54 177.7(7) 3_575 . . . ?
C50 C49 C55 C56 -87.2(11) . . . . ?
C50 C49 C55 C60 95.0(11) . . . . ?
C50 C51 C52 C53 1.0(9) . . . 3_575 ?
C52 C53 C54 C45 -179.6(7) 3_575 . . . ?
C52 C53 C54 C61 1.7(11) 3_575 . . . ?
C53 C54 C61 C62 101.7(8) . . . . ?
C53 C54 C61 C66 -79.6(9) . . . . ?
C54 C45 C46 C47 179.6(7) . . . . ?
C54 C61 C62 C63 177.7(7) . . . . ?
C54 C61 C66 C65 -177.2(6) . . . . ?
C55 C49 C50 N6 -176.6(7) . . . 3_575 ?
C55 C49 C50 C51 1.5(11) . . . . ?
C55 C56 C57 C58 -8.9(19) . . . . ?
C55 C56 C57 O10A -175.9(11) . . . . ?
C56 C55 C60 C59 10(2) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C56 C57 C58 O9 -172.5(12) . . . . ?
C57 C58 C59 C60 13(2) . . . . ?
C57 C58 C59 O10B -156.4(17) . . . . ?
C58 C59 C60 C55 -18(2) . . . . ?
C60 C55 C56 C57 4.6(16) . . . . ?
C61 C62 C63 C64 -1.1(12) . . . . ?
C62 C61 C66 C65 1.5(10) . . . . ?
C62 C63 C64 C65 2.6(12) . . . . ?
C62 C63 C64 O11 -176.5(8) . . . . ?
C63 C64 C65 C66 -2.1(12) . . . . ?
C63 C64 C65 O12 177.0(8) . . . . ?
C64 C65 C66 C61 0.0(11) . . . . ?
C66 C61 C62 C63 -1.0(11) . . . . ?
O9 C58 C59 C60 -175.4(12) . . . . ?
O9 C58 C59 O10B 16(2) . . . . ?
O10A C57 C58 C59 164.2(15) . . . . ?
O10A C57 C58 O9 -8(3) . . . . ?
O10B C59 C60 C55 150.4(17) . . . . ?
O11 C64 C65 C66 177.0(7) . . . . ?
O11 C64 C65 O12 -4.0(11) . . . . ?
O12 C65 C66 C61 -179.0(7) . . . . ?

_olex2_date_sample_data_collection 2023-04-21
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2284769'
loop_
_audit_author_name
_audit_author_address
'thomas devic'
;cnrs
France
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CatPMOF-2(Al)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H46 Al4 N8 O20'
_chemical_formula_sum            'C90 H46 Al4 N8 O20'
_chemical_formula_weight         1667.27
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0580 0.0460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.3129(4)
_cell_length_b                   21.3126(3)
_cell_length_c                   39.0603(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17742.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0270
_cell_measurement_theta_min      1.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.78169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76567
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        16.104
_diffrn_reflns_theta_max         16.104
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2930
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6713
_diffrn_source                   ?
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9534
_reflns_number_total             10389
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.8(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         10389
_refine_ls_number_restraints     2532
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1608P)²+2.8959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.2(4)
 0.8(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 N4-C24 \\sim N4-C18 \\sim N6-C28 \\sim N6-C34 \\sim N8-C38 \\sim N8-C44 \\sim
N1-C8 \\sim N1-C14 \\sim N2-C25
 \\sim N2-C47 \\sim N7-C65 \\sim N7-C31 \\sim N3-C15 \\sim N3-C57 \\sim N5-C55
\\sim N5-C13
 with sigma of 0.01
 C49-C3 \\sim C25-C49 \\sim C3-C47 \\sim C65-C2 \\sim C2-C63 \\sim C63-C31
\\sim C15-C59 \\sim C59-C29 ~
 C29-C57 \\sim C55-C27 \\sim C27-C53 \\sim C53-C13 \\sim C44-C42 \\sim C42-C40
\\sim C40-C38 \\sim C34-C32
 \\sim C32-C30 \\sim C30-C28 \\sim C22-C24 \\sim C22-C20 \\sim C20-C18 \\sim
C14-C12 \\sim C12-C10 \\sim C10-C8
 with sigma of 0.005
 O19-C4 \\sim O9-C4 \\sim O11-C75 \\sim O5-C37 \\sim O4-C52 \\sim O1-C50 \\sim
O2-C1 \\sim O17-C1 \\sim O13-
 C81 \\sim O3-C5 \\sim O7-C43 \\sim O15-C87 \\sim O20-C69 \\sim O18-C17 \\sim
O14-C86 \\sim O16-C88 \\sim O12-
 C76 \\sim O10-C74
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Al1 \\sim Al2 \\sim Al3 \\sim Al4 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5
\\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13
\\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim N1
\\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim C1 \\sim
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42
\\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50
\\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82
\\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim
C90: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 Al1, Al2, Al3, Al4, O1, O2, O3, O4, O5, O6, O7, O8, O9, O10, O11, O12, O13,
 O14, O15, O16, O17, O18, O19, O20, N1, N2, N3, N4, N5, N6, N7, N8, C1, C2, C3,
 C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20,
 C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
  C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51,
 C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67,
  C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80, C81, C82,
 C83, C84, C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1A(0.5) H5(0.5) H4A(0.5) H6(0.5) H7(0.5) H8(0.5) H2A(0.5) H3A(0.5)
7.a :
 C8(N1,C10,C12,C14), C13(N5,C27,C53,C55), C18(N4,C20,C22,C24), C28(N6,C30,C32,
 C34), C31(N7,C2,C63,C65), C38(N8,C40,C42,C44), C47(N2,C3,C25,C49), C57(N3,C15,
 C29,C59)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), N1(H1A), C10(H10), C12(H12), C73(H73), C19(H19), C77(H77),
 N5(H5), C27(H27), C53(H53), N4(H4A), C20(H20), C22(H22), C85(H85), C11(H11),
 C89(H89), N6(H6), C30(H30), C32(H32), N7(H7), C2(H2), C63(H63), C67(H67),
 C35(H35), C71(H71), N8(H8), C40(H40), C42(H42), C79(H79), C41(H41), C83(H83),
 C48(H48), C54(H54), C56(H56), N2(H2A), C3(H3), C49(H49), N3(H3A), C29(H29),
 C59(H59), C60(H60), C66(H66), C68(H68), C72(H72), C78(H78), C80(H80), C84(H84),
  C90(H90), C45(H45)
7.c Fitted hexagon refined as free rotating group:
 C9(C73,C37,C75,C19,C77), C21(C85,C43,C87,C11,C89), C33(C67,C17,C69,C35,C71),
 C39(C79,C5,C81,C41,C83), C46(C48,C50,C52,C54,C56), C58(C60,C62,C64,C66,C68),
 C70(C72,C74,C76,C78,C80), C82(C84,C86,C88,C90,C45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.26778(19) 0.04644(17) 0.77237(10) 0.1450(12) Uani 1 1 d . U . . .
Al2 Al 0.31359(15) 0.48107(16) 0.48489(7) 0.1136(10) Uani 1 1 d . U . . .
Al3 Al 0.20088(16) 0.47113(18) 0.52873(7) 0.1271(11) Uani 1 1 d . U . . .
Al4 Al 0.2782(2) -0.06650(17) 0.72902(10) 0.1495(13) Uani 1 1 d . U . . .
O1 O 0.2029(3) 0.4742(4) 0.57509(18) 0.165(3) Uani 1 1 d D U . . .
O2 O 0.3010(4) 0.5706(3) 0.49689(18) 0.142(2) Uani 1 1 d D U . . .
O3 O -0.1008(3) 0.0014(3) 0.5090(2) 0.144(3) Uani 1 1 d D U . . .
O4 O 0.2876(3) 0.4569(3) 0.52941(13) 0.1201(19) Uani 1 1 d D U . . .
O5 O 0.2750(4) -0.0611(3) 0.67973(17) 0.157(3) Uani 1 1 d D U . . .
O6 O 0.2540(4) 0.1288(3) 0.76660(18) 0.142(2) Uani 1 1 d . U . . .
O7 O 0.2613(4) -0.0411(3) 0.3169(2) 0.175(3) Uani 1 1 d D U . . .
O8 O 0.3474(4) 0.0683(3) 0.78156(18) 0.145(2) Uani 1 1 d . U . . .
O9 O 0.1825(4) 0.0377(4) 0.7621(2) 0.169(3) Uani 1 1 d D U . . .
O10 O 0.1938(4) 0.4950(4) 0.93923(18) 0.167(3) Uani 1 1 d D U . . .
O11 O 0.2934(3) 0.0226(3) 0.72848(16) 0.137(2) Uani 1 1 d D U . . .
O12 O 0.2718(3) 0.5347(3) 0.98324(14) 0.123(2) Uani 1 1 d D U . . .
O13 O -0.1656(3) 0.0984(3) 0.5263(2) 0.161(3) Uani 1 1 d D U . . .
O14 O 0.2605(3) 0.8501(3) 0.7328(2) 0.149(3) Uani 1 1 d D U . . .
O15 O 0.2175(4) 0.0382(3) 0.27430(16) 0.150(3) Uani 1 1 d D U . . .
O16 O 0.3625(3) 0.9119(2) 0.72591(16) 0.119(2) Uani 1 1 d D U . . .
O17 O 0.2100(3) 0.5565(3) 0.52918(16) 0.132(2) Uani 1 1 d D U . . .
O18 O 0.6233(3) 0.0163(3) 0.47645(17) 0.130(2) Uani 1 1 d D U . . .
O19 O 0.1878(4) -0.0554(4) 0.7293(2) 0.168(3) Uani 1 1 d D U . . .
O20 O 0.6763(3) 0.1133(3) 0.47334(19) 0.146(2) Uani 1 1 d D U . . .
C1 C 0.2494(5) 0.5954(6) 0.5124(3) 0.151(3) Uani 1 1 d D U . . .
H1 H 0.241414 0.638282 0.511421 0.181 Uiso 1 1 calc R U . . .
C4 C 0.1586(6) -0.0175(5) 0.7533(3) 0.179(4) Uani 1 1 d D U . . .
H4 H 0.121522 -0.031063 0.763405 0.215 Uiso 1 1 calc R U . . .
C6 C 0.3552(5) 0.4736(5) 0.6696(2) 0.106(2) Uani 1 1 d . U . . .
C7 C 0.0975(6) 0.1057(6) 0.5136(4) 0.162(3) Uani 1 1 d . U . . .
C8 C 0.3520(4) 0.4184(3) 0.68608(15) 0.117(3) Uani 1 1 d DG U . . .
N1 N 0.3594(3) 0.4173(3) 0.72197(15) 0.118(2) Uani 1 1 d DG U . . .
H1A H 0.360089 0.449535 0.735242 0.141 Uiso 0.5 1 calc R U P A 2
C10 C 0.3534(4) 0.3559(3) 0.67418(15) 0.124(3) Uani 1 1 d DG U . . .
H10 H 0.349648 0.343212 0.651505 0.149 Uiso 1 1 calc R U . . .
C12 C 0.3617(4) 0.3162(3) 0.70269(18) 0.122(3) Uani 1 1 d DG U . . .
H12 H 0.364239 0.272631 0.702115 0.146 Uiso 1 1 calc R U . . .
C14 C 0.3654(4) 0.3541(3) 0.73227(14) 0.124(3) Uani 1 1 d DG U . . .
C9 C 0.2820(4) 0.0788(4) 0.62694(14) 0.150(3) Uani 1 1 d G U . . .
C73 C 0.2754(4) 0.0163(3) 0.63650(18) 0.157(3) Uani 1 1 d G U . . .
H73 H 0.267794 -0.014182 0.619974 0.188 Uiso 1 1 calc R U . . .
C37 C 0.2802(4) -0.0006(3) 0.6708(2) 0.152(3) Uani 1 1 d DG U . . .
C75 C 0.2916(4) 0.0449(4) 0.69547(15) 0.130(3) Uani 1 1 d DG U . . .
C19 C 0.2982(4) 0.1074(3) 0.68591(18) 0.148(3) Uani 1 1 d G U . . .
H19 H 0.305832 0.137845 0.702434 0.177 Uiso 1 1 calc R U . . .
C77 C 0.2934(4) 0.1243(3) 0.6516(2) 0.151(3) Uani 1 1 d G U . . .
H77 H 0.297873 0.166096 0.645239 0.181 Uiso 1 1 calc R U . . .
C13 C 0.2161(4) 0.1024(4) 0.5792(2) 0.160(3) Uani 1 1 d DG U . . .
N5 N 0.2010(4) 0.1110(4) 0.5442(2) 0.163(3) Uani 1 1 d DG U . . .
H5 H 0.227320 0.114360 0.527665 0.195 Uiso 0.5 1 calc R U P B 2
C27 C 0.1091(3) 0.1057(4) 0.5745(3) 0.157(4) Uani 1 1 d DG U . . .
H27 H 0.066606 0.105208 0.579987 0.189 Uiso 1 1 calc R U . . .
C53 C 0.1593(5) 0.0991(4) 0.59788(19) 0.162(4) Uani 1 1 d DG U . . .
H53 H 0.155680 0.093656 0.621416 0.194 Uiso 1 1 calc R U . . .
C55 C 0.1348(4) 0.1130(4) 0.5413(2) 0.158(3) Uani 1 1 d DG U . . .
C16 C 0.3608(5) 0.3297(5) 0.7664(3) 0.132(3) Uani 1 1 d . U . . .
C18 C 0.3678(4) 0.3666(4) 0.79655(17) 0.144(3) Uani 1 1 d DG U . . .
N4 N 0.3635(4) 0.4331(3) 0.79742(17) 0.138(3) Uani 1 1 d DG U . . .
H4A H 0.367879 0.457890 0.780226 0.166 Uiso 0.5 1 calc R U P C 1
C20 C 0.3576(4) 0.3439(3) 0.8303(2) 0.139(3) Uani 1 1 d DG U . . .
H20 H 0.357808 0.302067 0.836988 0.167 Uiso 1 1 calc R U . . .
C22 C 0.3469(4) 0.3963(4) 0.85190(15) 0.138(3) Uani 1 1 d DG U . . .
H22 H 0.338981 0.394790 0.875297 0.165 Uiso 1 1 calc R U . . .
C24 C 0.3505(4) 0.4514(3) 0.83162(19) 0.139(3) Uani 1 1 d DG U . . .
C21 C 0.2350(4) 0.0916(4) 0.37687(14) 0.151(3) Uani 1 1 d G U . . .
C85 C 0.2500(4) 0.0313(3) 0.36607(19) 0.168(4) Uani 1 1 d G U . . .
H85 H 0.261979 0.001142 0.381965 0.202 Uiso 1 1 calc R U . . .
C43 C 0.2469(4) 0.0161(3) 0.3315(2) 0.158(3) Uani 1 1 d DG U . . .
C87 C 0.2289(4) 0.0612(4) 0.30774(15) 0.146(3) Uani 1 1 d DG U . . .
C11 C 0.2140(3) 0.1215(3) 0.31855(18) 0.135(3) Uani 1 1 d G U . . .
H11 H 0.202004 0.151708 0.302649 0.162 Uiso 1 1 calc R U . . .
C89 C 0.2171(4) 0.1368(3) 0.3531(2) 0.140(3) Uani 1 1 d G U . . .
H89 H 0.207106 0.177115 0.360337 0.168 Uiso 1 1 calc R U . . .
C23 C 0.4182(5) 0.1296(5) 0.4950(3) 0.125(3) Uani 1 1 d . U . . .
C26 C 0.3492(5) 0.5094(5) 0.8474(3) 0.130(3) Uani 1 1 d . U . . .
C28 C 0.3543(4) 0.5644(3) 0.82747(17) 0.147(3) Uani 1 1 d DG U . . .
N6 N 0.3645(4) 0.5636(3) 0.79169(17) 0.136(3) Uani 1 1 d DG U . . .
H6 H 0.370802 0.530808 0.779348 0.163 Uiso 0.5 1 calc R U P D 2
C30 C 0.3460(4) 0.6276(4) 0.83767(16) 0.145(3) Uani 1 1 d DG U . . .
H30 H 0.338462 0.641488 0.859862 0.174 Uiso 1 1 calc R U . . .
C32 C 0.3511(4) 0.6658(3) 0.80823(19) 0.141(3) Uani 1 1 d DG U . . .
H32 H 0.347643 0.709327 0.807662 0.169 Uiso 1 1 calc R U . . .
C34 C 0.3625(4) 0.6263(3) 0.77977(15) 0.134(3) Uani 1 1 d DG U . . .
C31 C 0.2985(3) 0.1105(4) 0.4296(2) 0.142(3) Uani 1 1 d DG U . . .
N7 N 0.3178(4) 0.1162(3) 0.46422(17) 0.130(2) Uani 1 1 d DG U . . .
H7 H 0.293690 0.115223 0.481849 0.156 Uiso 0.5 1 calc R U P E 2
C2 C 0.4056(3) 0.1230(4) 0.4303(2) 0.140(3) Uani 1 1 d DG U . . .
H2 H 0.447103 0.127143 0.423234 0.168 Uiso 1 1 calc R U . . .
C63 C 0.3528(4) 0.1147(4) 0.40866(16) 0.143(3) Uani 1 1 d DG U . . .
H63 H 0.353562 0.112307 0.384890 0.171 Uiso 1 1 calc R U . . .
C65 C 0.3840(4) 0.1240(4) 0.46469(18) 0.137(3) Uani 1 1 d DG U . . .
C33 C 0.4858(2) 0.1201(4) 0.48979(19) 0.137(3) Uani 1 1 d G U . . .
C67 C 0.5181(4) 0.0642(3) 0.48509(17) 0.123(3) Uani 1 1 d G U . . .
H67 H 0.496596 0.026200 0.485505 0.148 Uiso 1 1 calc R U . . .
C17 C 0.5826(4) 0.0649(3) 0.47978(17) 0.114(3) Uani 1 1 d DG U . . .
C69 C 0.6148(2) 0.1216(4) 0.47917(18) 0.114(3) Uani 1 1 d DG U . . .
C35 C 0.5825(4) 0.1776(3) 0.4839(2) 0.153(3) Uani 1 1 d G U . . .
H35 H 0.603985 0.215545 0.483453 0.183 Uiso 1 1 calc R U . . .
C71 C 0.5180(4) 0.1769(3) 0.4892(2) 0.153(3) Uani 1 1 d G U . . .
H71 H 0.496358 0.214331 0.492319 0.183 Uiso 1 1 calc R U . . .
C36 C 0.3713(5) 0.6498(5) 0.7474(3) 0.121(3) Uani 1 1 d . U . . .
C38 C 0.3714(3) 0.6138(3) 0.71888(14) 0.119(3) Uani 1 1 d DG U . . .
N8 N 0.3641(3) 0.5481(3) 0.71674(14) 0.114(2) Uani 1 1 d DG U . . .
H8 H 0.361891 0.522507 0.733738 0.137 Uiso 0.5 1 calc R U P F 1
C40 C 0.3728(4) 0.6381(3) 0.68529(17) 0.116(3) Uani 1 1 d DG U . . .
H40 H 0.377229 0.680081 0.679322 0.139 Uiso 1 1 calc R U . . .
C42 C 0.3664(4) 0.5873(3) 0.66234(13) 0.117(3) Uani 1 1 d DG U . . .
H42 H 0.365848 0.590055 0.638580 0.140 Uiso 1 1 calc R U . . .
C44 C 0.3611(3) 0.5317(3) 0.68176(16) 0.116(3) Uani 1 1 d DG U . . .
C39 C 0.0294(3) 0.1122(4) 0.5230(2) 0.164(3) Uani 1 1 d G U . . .
C79 C -0.0008(4) 0.0571(3) 0.5135(2) 0.151(3) Uani 1 1 d G U . . .
H79 H 0.022491 0.021954 0.507368 0.181 Uiso 1 1 calc R U . . .
C5 C -0.0660(4) 0.0545(3) 0.5131(2) 0.146(3) Uani 1 1 d DG U . . .
C81 C -0.1009(3) 0.1070(4) 0.5223(2) 0.161(3) Uani 1 1 d DG U . . .
C41 C -0.0706(4) 0.1621(3) 0.5318(2) 0.164(4) Uani 1 1 d G U . . .
H41 H -0.093931 0.197213 0.537886 0.197 Uiso 1 1 calc R U . . .
C83 C -0.0054(4) 0.1647(3) 0.5321(2) 0.176(4) Uani 1 1 d G U . . .
H83 H 0.014833 0.201500 0.538492 0.211 Uiso 1 1 calc R U . . .
C46 C 0.3420(3) 0.4629(3) 0.63161(11) 0.126(3) Uani 1 1 d G U . . .
C48 C 0.2797(3) 0.4710(4) 0.62207(15) 0.141(3) Uani 1 1 d G U . . .
H48 H 0.249148 0.477364 0.638700 0.170 Uiso 1 1 calc R U . . .
C50 C 0.2631(3) 0.4697(4) 0.58766(18) 0.149(3) Uani 1 1 d DG U . . .
C52 C 0.3088(3) 0.4602(4) 0.56280(12) 0.121(3) Uani 1 1 d DG U . . .
C54 C 0.3711(3) 0.4521(3) 0.57234(14) 0.129(3) Uani 1 1 d G U . . .
H54 H 0.401675 0.445764 0.555709 0.154 Uiso 1 1 calc R U . . .
C56 C 0.3877(3) 0.4535(3) 0.60675(16) 0.126(3) Uani 1 1 d G U . . .
H56 H 0.429407 0.448057 0.613131 0.151 Uiso 1 1 calc R U . . .
C47 C 0.3904(4) 0.1147(4) 0.52624(17) 0.141(3) Uani 1 1 d DG U . . .
N2 N 0.3280(3) 0.1128(3) 0.53799(19) 0.140(3) Uani 1 1 d DG U . . .
H2A H 0.295005 0.119349 0.525832 0.168 Uiso 0.5 1 calc R U P G 3
C3 C 0.4300(3) 0.1014(4) 0.5541(2) 0.137(3) Uani 1 1 d DG U . . .
H3 H 0.473559 0.099663 0.553512 0.165 Uiso 1 1 calc R U . . .
C25 C 0.3291(4) 0.0983(4) 0.57310(19) 0.142(3) Uani 1 1 d DG U . . .
C49 C 0.3921(4) 0.0913(4) 0.58306(17) 0.150(3) Uani 1 1 d DG U . . .
H49 H 0.406255 0.081684 0.604962 0.180 Uiso 1 1 calc R U . . .
C51 C 0.2733(6) 0.0943(5) 0.5913(3) 0.144(3) Uani 1 1 d . U . . .
C57 C 0.1172(4) 0.1155(4) 0.48041(19) 0.152(3) Uani 1 1 d DG U . . .
N3 N 0.1809(4) 0.1106(4) 0.4704(2) 0.153(3) Uani 1 1 d DG U . . .
H3A H 0.212813 0.110739 0.483878 0.183 Uiso 0.5 1 calc R U P H 3
C15 C 0.1828(4) 0.1055(4) 0.4342(2) 0.144(3) Uani 1 1 d DG U . . .
C29 C 0.0797(3) 0.1134(4) 0.4505(3) 0.164(4) Uani 1 1 d DG U . . .
H29 H 0.036121 0.115714 0.449786 0.196 Uiso 1 1 calc R U . . .
C59 C 0.1202(4) 0.1072(4) 0.42191(19) 0.154(4) Uani 1 1 d DG U . . .
H59 H 0.107874 0.104786 0.399109 0.184 Uiso 1 1 calc R U . . .
C58 C 0.3602(5) 0.2648(3) 0.7711(2) 0.146(3) Uani 1 1 d G U . . .
C60 C 0.3052(4) 0.2317(4) 0.7648(2) 0.150(3) Uani 1 1 d G U . . .
H60 H 0.268523 0.253160 0.759379 0.180 Uiso 1 1 calc R U . . .
C62 C 0.3050(4) 0.1666(4) 0.7667(2) 0.148(3) Uani 1 1 d G U . . .
C64 C 0.3598(5) 0.1345(3) 0.7748(2) 0.147(3) Uani 1 1 d G U . . .
C66 C 0.4148(4) 0.1676(4) 0.7811(2) 0.166(4) Uani 1 1 d G U . . .
H66 H 0.451434 0.146131 0.786583 0.199 Uiso 1 1 calc R U . . .
C68 C 0.4150(4) 0.2327(4) 0.7793(2) 0.163(4) Uani 1 1 d G U . . .
H68 H 0.451792 0.254841 0.783521 0.195 Uiso 1 1 calc R U . . .
C61 C 0.2403(6) 0.1107(6) 0.4153(3) 0.145(3) Uani 1 1 d . U . . .
C70 C 0.3318(4) 0.5126(3) 0.88303(12) 0.124(3) Uani 1 1 d G U . . .
C72 C 0.2704(3) 0.5011(3) 0.89315(17) 0.139(3) Uani 1 1 d G U . . .
H72 H 0.240742 0.488292 0.877133 0.167 Uiso 1 1 calc R U . . .
C74 C 0.2532(3) 0.5088(4) 0.92723(19) 0.141(3) Uani 1 1 d DG U . . .
C76 C 0.2975(3) 0.5280(3) 0.95117(13) 0.134(3) Uani 1 1 d DG U . . .
C78 C 0.3589(3) 0.5395(3) 0.94105(15) 0.122(3) Uani 1 1 d G U . . .
H78 H 0.388534 0.552278 0.957066 0.146 Uiso 1 1 calc R U . . .
C80 C 0.3761(3) 0.5318(3) 0.90697(17) 0.126(3) Uani 1 1 d G U . . .
H80 H 0.417212 0.539478 0.900196 0.151 Uiso 1 1 calc R U . . .
C82 C 0.3715(4) 0.7205(2) 0.74165(18) 0.129(3) Uani 1 1 d G U . . .
C84 C 0.3145(3) 0.7518(3) 0.73946(17) 0.116(3) Uani 1 1 d G U . . .
H84 H 0.277098 0.729608 0.741560 0.139 Uiso 1 1 calc R U . . .
C86 C 0.3133(3) 0.8163(3) 0.73414(17) 0.117(3) Uani 1 1 d DG U . . .
C88 C 0.3691(4) 0.8494(2) 0.73100(18) 0.117(3) Uani 1 1 d DG U . . .
C90 C 0.4262(3) 0.8181(3) 0.7332(2) 0.138(3) Uani 1 1 d G U . . .
H90 H 0.463575 0.840315 0.731094 0.166 Uiso 1 1 calc R U . . .
C45 C 0.4274(3) 0.7537(3) 0.7385(2) 0.144(3) Uani 1 1 d G U . . .
H45 H 0.465592 0.732704 0.739984 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al4 2.951(5) . ?
Al1 O6 1.795(8) . ?
Al1 O7 1.851(8) 2 ?
Al1 O8 1.795(8) . ?
Al1 O9 1.871(9) . ?
Al1 O11 1.869(7) . ?
Al1 O15 1.833(8) 2 ?
Al2 Al3 2.958(5) . ?
Al2 O2 1.984(8) . ?
Al2 O3 1.878(7) 4_556 ?
Al2 O4 1.896(6) . ?
Al2 O10 1.861(7) 2_564 ?
Al2 O12 1.852(7) 2_564 ?
Al2 O13 1.805(8) 4_556 ?
Al3 O1 1.812(8) . ?
Al3 O4 1.874(7) . ?
Al3 O12 1.874(6) 2_564 ?
Al3 O17 1.829(8) . ?
Al3 O18 1.688(7) 4_456 ?
Al3 O20 1.875(8) 4_456 ?
Al4 O5 1.930(8) . ?
Al4 O11 1.927(8) . ?
Al4 O14 1.823(8) 1_545 ?
Al4 O15 1.870(7) 2 ?
Al4 O16 1.859(7) 1_545 ?
Al4 O19 1.941(9) . ?
O1 C50 1.378(7) . ?
O2 C1 1.362(8) . ?
O3 C5 1.363(7) . ?
O4 C52 1.382(6) . ?
O5 C37 1.340(7) . ?
O6 C62 1.352(9) . ?
O7 C43 1.380(7) . ?
O8 C64 1.460(9) . ?
O9 C4 1.329(9) . ?
O10 C74 1.380(7) . ?
O11 C75 1.375(7) . ?
O12 C76 1.374(6) . ?
O13 C81 1.400(7) . ?
O14 C86 1.337(7) . ?
O15 C87 1.416(7) . ?
O16 C88 1.354(6) . ?
O17 C1 1.350(8) . ?
O18 C17 1.356(7) . ?
O19 C4 1.382(9) . ?
O20 C69 1.343(7) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C6 C8 1.342(11) . ?
C6 C44 1.333(10) . ?
C6 C46 1.526(9) . ?
C7 C55 1.350(14) . ?
C7 C39 1.503(14) . ?
C7 C57 1.380(15) . ?
C8 N1 1.411(3) . ?
C8 C10 1.411(3) . ?
N1 H1A 0.8600 . ?
N1 C14 1.412(3) . ?
C10 H10 0.9300 . ?
C10 C12 1.410(3) . ?
C12 H12 0.9300 . ?
C12 C14 1.413(3) . ?
C14 C16 1.436(11) . ?
C9 C73 1.3900 . ?
C9 C77 1.3900 . ?
C9 C51 1.443(12) . ?
C73 H73 0.9300 . ?
C73 C37 1.3900 . ?
C37 C75 1.3900 . ?
C75 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C77 1.3900 . ?
C77 H77 0.9300 . ?
C13 N5 1.416(3) . ?
C13 C53 1.415(3) . ?
C13 C51 1.319(12) . ?
N5 H5 0.8600 . ?
N5 C55 1.415(3) . ?
C27 H27 0.9300 . ?
C27 C53 1.414(3) . ?
C27 C55 1.417(3) . ?
C53 H53 0.9300 . ?
C16 C18 1.422(12) . ?
C16 C58 1.397(11) . ?
C18 N4 1.420(3) . ?
C18 C20 1.420(3) . ?
N4 H4A 0.8600 . ?
N4 C24 1.419(3) . ?
C20 H20 0.9300 . ?
C20 C22 1.418(3) . ?
C22 H22 0.9300 . ?
C22 C24 1.419(3) . ?
C24 C26 1.381(12) . ?
C21 C85 1.3900 . ?
C21 C89 1.3900 . ?
C21 C61 1.558(13) . ?
C85 H85 0.9300 . ?
C85 C43 1.3900 . ?
C43 C87 1.3900 . ?
C87 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C89 1.3900 . ?
C89 H89 0.9300 . ?
C23 C65 1.394(11) . ?
C23 C33 1.469(12) . ?
C23 C47 1.394(12) . ?
C26 C28 1.413(11) . ?
C26 C70 1.441(11) . ?
C28 N6 1.415(3) . ?
C28 C30 1.415(3) . ?
N6 H6 0.8600 . ?
N6 C34 1.415(3) . ?
C30 H30 0.9300 . ?
C30 C32 1.414(3) . ?
C32 H32 0.9300 . ?
C32 C34 1.416(3) . ?
C34 C36 1.373(11) . ?
C31 N7 1.419(3) . ?
C31 C63 1.418(3) . ?
C31 C61 1.362(12) . ?
N7 H7 0.8600 . ?
N7 C65 1.420(3) . ?
C2 H2 0.9300 . ?
C2 C63 1.420(3) . ?
C2 C65 1.419(3) . ?
C63 H63 0.9300 . ?
C33 C67 1.3900 . ?
C33 C71 1.3900 . ?
C67 H67 0.9300 . ?
C67 C17 1.3900 . ?
C17 C69 1.3900 . ?
C69 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C71 1.3900 . ?
C71 H71 0.9300 . ?
C36 C38 1.354(11) . ?
C36 C82 1.523(10) . ?
C38 N8 1.412(3) . ?
C38 C40 1.411(3) . ?
N8 H8 0.8600 . ?
N8 C44 1.412(3) . ?
C40 H40 0.9300 . ?
C40 C42 1.411(3) . ?
C42 H42 0.9300 . ?
C42 C44 1.412(3) . ?
C39 C79 1.3900 . ?
C39 C83 1.3900 . ?
C79 H79 0.9300 . ?
C79 C5 1.3900 . ?
C5 C81 1.3900 . ?
C81 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C83 1.3900 . ?
C83 H83 0.9300 . ?
C46 C48 1.3900 . ?
C46 C56 1.3900 . ?
C48 H48 0.9300 . ?
C48 C50 1.3900 . ?
C50 C52 1.3900 . ?
C52 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C56 1.3900 . ?
C56 H56 0.9300 . ?
C47 N2 1.407(3) . ?
C47 C3 1.407(3) . ?
N2 H2A 0.8600 . ?
N2 C25 1.406(3) . ?
C3 H3 0.9300 . ?
C3 C49 1.405(3) . ?
C25 C49 1.406(3) . ?
C25 C51 1.388(14) . ?
C49 H49 0.9300 . ?
C57 N3 1.416(3) . ?
C57 C29 1.416(3) . ?
N3 H3A 0.8600 . ?
N3 C15 1.418(3) . ?
C15 C59 1.419(3) . ?
C15 C61 1.436(14) . ?
C29 H29 0.9300 . ?
C29 C59 1.418(3) . ?
C59 H59 0.9300 . ?
C58 C60 1.3900 . ?
C58 C68 1.3900 . ?
C60 H60 0.9300 . ?
C60 C62 1.3900 . ?
C62 C64 1.3900 . ?
C64 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C68 1.3900 . ?
C68 H68 0.9300 . ?
C70 C72 1.3900 . ?
C70 C80 1.3900 . ?
C72 H72 0.9300 . ?
C72 C74 1.3900 . ?
C74 C76 1.3900 . ?
C76 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C80 1.3900 . ?
C80 H80 0.9300 . ?
C82 C84 1.3900 . ?
C82 C45 1.3900 . ?
C84 H84 0.9300 . ?
C84 C86 1.3900 . ?
C86 C88 1.3900 . ?
C88 C90 1.3900 . ?
C90 H90 0.9300 . ?
C90 C45 1.3900 . ?
C45 H45 0.9300 . ?

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
O6 Al1 Al4 137.6(3) . . ?
O6 Al1 O7 97.1(3) . 2 ?
O6 Al1 O8 85.8(4) . . ?
O6 Al1 O9 84.9(4) . . ?
O6 Al1 O11 101.4(4) . . ?
O6 Al1 O15 175.1(4) . 2 ?
O7 Al1 Al4 121.0(3) 2 . ?
O7 Al1 O9 82.6(4) 2 . ?
O7 Al1 O11 160.6(4) 2 . ?
O8 Al1 Al4 104.8(3) . . ?
O8 Al1 O7 98.3(4) . 2 ?
O8 Al1 O9 170.7(4) . . ?
O8 Al1 O11 88.7(3) . . ?
O8 Al1 O15 94.9(4) . 2 ?
O9 Al1 Al4 82.5(3) . . ?
O11 Al1 Al4 39.7(2) . . ?
O11 Al1 O9 93.4(4) . . ?
O15 Al1 Al4 37.6(2) 2 . ?
O15 Al1 O7 87.6(3) 2 2 ?
O15 Al1 O9 94.4(4) 2 . ?
O15 Al1 O11 73.8(3) 2 . ?
O2 Al2 Al3 79.7(3) . . ?
O3 Al2 Al3 136.8(3) 4_556 . ?
O3 Al2 O2 84.9(3) 4_556 . ?
O3 Al2 O4 102.7(3) 4_556 . ?
O4 Al2 Al3 38.1(2) . . ?
O4 Al2 O2 90.3(3) . . ?
O10 Al2 Al3 120.3(3) 2_564 . ?
O10 Al2 O2 87.2(4) 2_564 . ?
O10 Al2 O3 98.7(4) 2_564 4_556 ?
O10 Al2 O4 158.2(3) 2_564 . ?
O12 Al2 Al3 37.72(18) 2_564 . ?
O12 Al2 O2 92.8(3) 2_564 . ?
O12 Al2 O3 174.5(3) 2_564 4_556 ?
O12 Al2 O4 72.3(3) 2_564 . ?
O12 Al2 O10 86.1(3) 2_564 2_564 ?
O13 Al2 Al3 105.8(2) 4_556 . ?
O13 Al2 O2 173.5(4) 4_556 . ?
O13 Al2 O3 88.8(3) 4_556 4_556 ?
O13 Al2 O4 92.2(3) 4_556 . ?
O13 Al2 O10 92.6(4) 4_556 2_564 ?
O13 Al2 O12 93.6(3) 4_556 2_564 ?
O1 Al3 Al2 123.8(3) . . ?
O1 Al3 O4 88.2(3) . . ?
O1 Al3 O12 160.5(3) . 2_564 ?
O1 Al3 O17 87.2(4) . . ?
O1 Al3 O20 94.9(4) . 4_456 ?
O4 Al3 Al2 38.58(19) . . ?
O4 Al3 O12 72.3(3) . 2_564 ?
O4 Al3 O20 97.0(3) . 4_456 ?
O12 Al3 Al2 37.2(2) 2_564 . ?
O12 Al3 O20 89.0(3) 2_564 4_456 ?
O17 Al3 Al2 81.3(3) . . ?
O17 Al3 O4 93.2(3) . . ?
O17 Al3 O12 92.4(3) . 2_564 ?
O17 Al3 O20 169.7(4) . 4_456 ?
O18 Al3 Al2 135.7(3) 4_456 . ?
O18 Al3 O1 97.9(3) 4_456 . ?
O18 Al3 O4 173.9(3) 4_456 . ?
O18 Al3 O12 101.6(3) 4_456 2_564 ?
O18 Al3 O17 87.0(4) 4_456 . ?
O18 Al3 O20 82.7(4) 4_456 4_456 ?
O20 Al3 Al2 105.7(3) 4_456 . ?
O5 Al4 Al1 121.4(3) . . ?
O5 Al4 O19 87.9(4) . . ?
O11 Al4 Al1 38.3(2) . . ?
O11 Al4 O5 86.3(3) . . ?
O11 Al4 O19 92.6(4) . . ?
O14 Al4 Al1 137.1(3) 1_545 . ?
O14 Al4 O5 97.6(3) 1_545 . ?
O14 Al4 O11 175.3(4) 1_545 . ?
O14 Al4 O15 104.3(4) 1_545 2 ?
O14 Al4 O16 88.0(3) 1_545 1_545 ?
O14 Al4 O19 85.0(4) 1_545 . ?
O15 Al4 Al1 36.7(2) 2 . ?
O15 Al4 O5 157.8(4) 2 . ?
O15 Al4 O11 71.6(3) 2 . ?
O15 Al4 O19 90.1(4) 2 . ?
O16 Al4 Al1 108.2(2) 1_545 . ?
O16 Al4 O5 89.1(4) 1_545 . ?
O16 Al4 O11 94.7(3) 1_545 . ?
O16 Al4 O15 95.4(3) 1_545 2 ?
O16 Al4 O19 171.9(3) 1_545 . ?
O19 Al4 Al1 79.7(3) . . ?
C50 O1 Al3 112.1(5) . . ?
C1 O2 Al2 126.0(7) . . ?
C5 O3 Al2 110.4(5) . 4_456 ?
Al3 O4 Al2 103.4(3) . . ?
C52 O4 Al2 139.2(5) . . ?
C52 O4 Al3 109.1(5) . . ?
C37 O5 Al4 108.4(5) . . ?
C62 O6 Al1 116.8(6) . . ?
C43 O7 Al1 111.6(5) . 2_554 ?
C64 O8 Al1 112.6(6) . . ?
C4 O9 Al1 121.0(8) . . ?
C74 O10 Al2 110.2(6) . 2_565 ?
Al1 O11 Al4 102.1(4) . . ?
C75 O11 Al1 139.3(6) . . ?
C75 O11 Al4 110.3(5) . . ?
Al2 O12 Al3 105.1(3) 2_565 2_565 ?
C76 O12 Al2 113.8(5) . 2_565 ?
C76 O12 Al3 137.2(6) . 2_565 ?
C81 O13 Al2 109.8(5) . 4_456 ?
C86 O14 Al4 110.8(6) . 1_565 ?
Al1 O15 Al4 105.7(4) 2_554 2_554 ?
C87 O15 Al1 110.4(5) . 2_554 ?
C87 O15 Al4 138.8(6) . 2_554 ?
C88 O16 Al4 109.5(5) . 1_565 ?
C1 O17 Al3 132.2(7) . . ?
C17 O18 Al3 121.1(6) . 4_556 ?
C4 O19 Al4 121.5(7) . . ?
C69 O20 Al3 114.0(6) . 4_556 ?
O2 C1 H1 120.7 . . ?
O17 C1 O2 118.7(11) . . ?
O17 C1 H1 120.7 . . ?
O9 C4 O19 121.3(11) . . ?
O9 C4 H4 119.3 . . ?
O19 C4 H4 119.3 . . ?
C8 C6 C46 109.1(7) . . ?
C44 C6 C8 130.3(8) . . ?
C44 C6 C46 120.1(8) . . ?
C55 C7 C39 111.3(11) . . ?
C55 C7 C57 123.8(12) . . ?
C57 C7 C39 120.6(11) . . ?
C6 C8 N1 119.1(6) . . ?
C6 C8 C10 131.8(6) . . ?
C10 C8 N1 108.0 . . ?
C8 N1 H1A 126.0 . . ?
C8 N1 C14 108.0 . . ?
C14 N1 H1A 126.0 . . ?
C8 C10 H10 126.0 . . ?
C12 C10 C8 108.1 . . ?
C12 C10 H10 126.0 . . ?
C10 C12 H12 126.0 . . ?
C10 C12 C14 108.0 . . ?
C14 C12 H12 126.0 . . ?
N1 C14 C12 107.9 . . ?
N1 C14 C16 127.2(6) . . ?
C12 C14 C16 123.3(6) . . ?
C73 C9 C77 120.0 . . ?
C73 C9 C51 117.8(7) . . ?
C77 C9 C51 122.1(7) . . ?
C9 C73 H73 120.0 . . ?
C37 C73 C9 120.0 . . ?
C37 C73 H73 120.0 . . ?
O5 C37 C73 119.7(6) . . ?
O5 C37 C75 120.3(6) . . ?
C73 C37 C75 120.0 . . ?
O11 C75 C37 114.5(6) . . ?
O11 C75 C19 125.5(6) . . ?
C19 C75 C37 120.0 . . ?
C75 C19 H19 120.0 . . ?
C77 C19 C75 120.0 . . ?
C77 C19 H19 120.0 . . ?
C9 C77 H77 120.0 . . ?
C19 C77 C9 120.0 . . ?
C19 C77 H77 120.0 . . ?
C53 C13 N5 108.0 . . ?
C51 C13 N5 125.0(9) . . ?
C51 C13 C53 126.9(9) . . ?
C13 N5 H5 126.0 . . ?
C55 N5 C13 108.0 . . ?
C55 N5 H5 126.0 . . ?
C53 C27 H27 126.0 . . ?
C53 C27 C55 108.0 . . ?
C55 C27 H27 126.0 . . ?
C13 C53 H53 126.0 . . ?
C27 C53 C13 108.1 . . ?
C27 C53 H53 126.0 . . ?
C7 C55 N5 130.3(9) . . ?
C7 C55 C27 119.5(9) . . ?
N5 C55 C27 108.0 . . ?
C18 C16 C14 124.2(9) . . ?
C58 C16 C14 118.8(9) . . ?
C58 C16 C18 116.1(8) . . ?
N4 C18 C16 124.4(7) . . ?
N4 C18 C20 107.9 . . ?
C20 C18 C16 124.2(7) . . ?
C18 N4 H4A 126.0 . . ?
C24 N4 C18 108.1 . . ?
C24 N4 H4A 126.0 . . ?
C18 C20 H20 126.0 . . ?
C22 C20 C18 108.0 . . ?
C22 C20 H20 126.0 . . ?
C20 C22 H22 126.0 . . ?
C20 C22 C24 108.1 . . ?
C24 C22 H22 126.0 . . ?
C22 C24 N4 107.9 . . ?
C26 C24 N4 132.1(7) . . ?
C26 C24 C22 119.3(7) . . ?
C85 C21 C89 120.0 . . ?
C85 C21 C61 121.1(7) . . ?
C89 C21 C61 118.8(7) . . ?
C21 C85 H85 120.0 . . ?
C21 C85 C43 120.0 . . ?
C43 C85 H85 120.0 . . ?
O7 C43 C85 126.6(6) . . ?
O7 C43 C87 113.4(6) . . ?
C87 C43 C85 120.0 . . ?
C43 C87 O15 115.1(6) . . ?
C43 C87 C11 120.0 . . ?
C11 C87 O15 124.1(6) . . ?
C87 C11 H11 120.0 . . ?
C89 C11 C87 120.0 . . ?
C89 C11 H11 120.0 . . ?
C21 C89 H89 120.0 . . ?
C11 C89 C21 120.0 . . ?
C11 C89 H89 120.0 . . ?
C65 C23 C33 112.5(9) . . ?
C65 C23 C47 120.1(9) . . ?
C47 C23 C33 120.4(8) . . ?
C24 C26 C28 119.7(8) . . ?
C24 C26 C70 118.7(9) . . ?
C28 C26 C70 120.8(9) . . ?
C26 C28 N6 123.1(7) . . ?
C26 C28 C30 128.7(7) . . ?
N6 C28 C30 108.0 . . ?
C28 N6 H6 126.0 . . ?
C28 N6 C34 108.0 . . ?
C34 N6 H6 126.0 . . ?
C28 C30 H30 126.0 . . ?
C32 C30 C28 108.1 . . ?
C32 C30 H30 126.0 . . ?
C30 C32 H32 126.0 . . ?
C30 C32 C34 108.0 . . ?
C34 C32 H32 126.0 . . ?
N6 C34 C32 108.0 . . ?
C36 C34 N6 130.1(6) . . ?
C36 C34 C32 121.9(6) . . ?
C63 C31 N7 107.9 . . ?
C61 C31 N7 131.0(8) . . ?
C61 C31 C63 120.4(8) . . ?
C31 N7 H7 126.0 . . ?
C31 N7 C65 108.1 . . ?
C65 N7 H7 126.0 . . ?
C63 C2 H2 126.0 . . ?
C65 C2 H2 126.0 . . ?
C65 C2 C63 107.9 . . ?
C31 C63 C2 108.1 . . ?
C31 C63 H63 125.9 . . ?
C2 C63 H63 125.9 . . ?
C23 C65 N7 122.6(7) . . ?
C23 C65 C2 129.4(8) . . ?
C2 C65 N7 108.0 . . ?
C67 C33 C23 128.5(7) . . ?
C67 C33 C71 120.0 . . ?
C71 C33 C23 111.5(7) . . ?
C33 C67 H67 120.0 . . ?
C33 C67 C17 120.0 . . ?
C17 C67 H67 120.0 . . ?
O18 C17 C67 129.6(6) . . ?
O18 C17 C69 110.3(6) . . ?
C67 C17 C69 120.0 . . ?
O20 C69 C17 111.7(6) . . ?
O20 C69 C35 128.3(6) . . ?
C17 C69 C35 120.0 . . ?
C69 C35 H35 120.0 . . ?
C71 C35 C69 120.0 . . ?
C71 C35 H35 120.0 . . ?
C33 C71 H71 120.0 . . ?
C35 C71 C33 120.0 . . ?
C35 C71 H71 120.0 . . ?
C34 C36 C82 119.9(8) . . ?
C38 C36 C34 123.4(9) . . ?
C38 C36 C82 116.1(8) . . ?
C36 C38 N8 127.7(6) . . ?
C36 C38 C40 123.9(6) . . ?
C40 C38 N8 108.1 . . ?
C38 N8 H8 126.0 . . ?
C44 N8 C38 107.9 . . ?
C44 N8 H8 126.0 . . ?
C38 C40 H40 126.0 . . ?
C38 C40 C42 107.9 . . ?
C42 C40 H40 126.0 . . ?
C40 C42 H42 126.0 . . ?
C40 C42 C44 108.1 . . ?
C44 C42 H42 126.0 . . ?
C6 C44 N8 125.4(6) . . ?
C6 C44 C42 126.6(6) . . ?
N8 C44 C42 108.0 . . ?
C79 C39 C7 107.9(8) . . ?
C79 C39 C83 120.0 . . ?
C83 C39 C7 130.7(8) . . ?
C39 C79 H79 120.0 . . ?
C5 C79 C39 120.0 . . ?
C5 C79 H79 120.0 . . ?
O3 C5 C79 125.3(7) . . ?
O3 C5 C81 114.1(7) . . ?
C81 C5 C79 120.0 . . ?
C5 C81 O13 116.8(7) . . ?
C5 C81 C41 120.0 . . ?
C41 C81 O13 122.5(7) . . ?
C81 C41 H41 120.0 . . ?
C81 C41 C83 120.0 . . ?
C83 C41 H41 120.0 . . ?
C39 C83 H83 120.0 . . ?
C41 C83 C39 120.0 . . ?
C41 C83 H83 120.0 . . ?
C48 C46 C6 114.7(6) . . ?
C48 C46 C56 120.0 . . ?
C56 C46 C6 124.8(6) . . ?
C46 C48 H48 120.0 . . ?
C46 C48 C50 120.0 . . ?
C50 C48 H48 120.0 . . ?
O1 C50 C48 125.5(6) . . ?
O1 C50 C52 114.5(6) . . ?
C52 C50 C48 120.0 . . ?
O4 C52 C50 116.0(5) . . ?
O4 C52 C54 124.0(5) . . ?
C50 C52 C54 120.0 . . ?
C52 C54 H54 120.0 . . ?
C56 C54 C52 120.0 . . ?
C56 C54 H54 120.0 . . ?
C46 C56 H56 120.0 . . ?
C54 C56 C46 120.0 . . ?
C54 C56 H56 120.0 . . ?
C23 C47 N2 134.0(7) . . ?
C23 C47 C3 117.9(7) . . ?
C3 C47 N2 108.0 . . ?
C47 N2 H2A 126.0 . . ?
C25 N2 C47 108.0 . . ?
C25 N2 H2A 126.0 . . ?
C47 C3 H3 126.0 . . ?
C49 C3 C47 108.0 . . ?
C49 C3 H3 126.0 . . ?
N2 C25 C49 108.0 . . ?
C51 C25 N2 119.9(8) . . ?
C51 C25 C49 132.0(8) . . ?
C3 C49 C25 108.0 . . ?
C3 C49 H49 126.0 . . ?
C25 C49 H49 126.0 . . ?
C13 C51 C9 119.6(11) . . ?
C13 C51 C25 126.9(11) . . ?
C25 C51 C9 113.5(9) . . ?
C7 C57 N3 122.7(9) . . ?
C7 C57 C29 126.8(9) . . ?
N3 C57 C29 108.2 . . ?
C57 N3 H3A 126.0 . . ?
C57 N3 C15 107.9 . . ?
C15 N3 H3A 126.0 . . ?
N3 C15 C59 108.0 . . ?
N3 C15 C61 122.1(8) . . ?
C59 C15 C61 128.7(8) . . ?
C57 C29 H29 126.0 . . ?
C57 C29 C59 108.0 . . ?
C59 C29 H29 126.0 . . ?
C15 C59 H59 126.0 . . ?
C29 C59 C15 107.9 . . ?
C29 C59 H59 126.0 . . ?
C60 C58 C16 119.2(8) . . ?
C60 C58 C68 120.0 . . ?
C68 C58 C16 120.6(8) . . ?
C58 C60 H60 120.0 . . ?
C58 C60 C62 120.0 . . ?
C62 C60 H60 120.0 . . ?
O6 C62 C60 126.6(7) . . ?
O6 C62 C64 112.5(7) . . ?
C64 C62 C60 120.0 . . ?
C62 C64 O8 111.4(7) . . ?
C62 C64 C66 120.0 . . ?
C66 C64 O8 127.6(7) . . ?
C64 C66 H66 120.0 . . ?
C64 C66 C68 120.0 . . ?
C68 C66 H66 120.0 . . ?
C58 C68 H68 120.0 . . ?
C66 C68 C58 120.0 . . ?
C66 C68 H68 120.0 . . ?
C31 C61 C21 117.4(10) . . ?
C31 C61 C15 124.4(10) . . ?
C15 C61 C21 114.5(9) . . ?
C72 C70 C26 120.6(7) . . ?
C72 C70 C80 120.0 . . ?
C80 C70 C26 119.3(7) . . ?
C70 C72 H72 120.0 . . ?
C70 C72 C74 120.0 . . ?
C74 C72 H72 120.0 . . ?
O10 C74 C72 122.8(6) . . ?
O10 C74 C76 117.1(6) . . ?
C72 C74 C76 120.0 . . ?
O12 C76 C74 112.0(6) . . ?
O12 C76 C78 128.0(6) . . ?
C78 C76 C74 120.0 . . ?
C76 C78 H78 120.0 . . ?
C76 C78 C80 120.0 . . ?
C80 C78 H78 120.0 . . ?
C70 C80 H80 120.0 . . ?
C78 C80 C70 120.0 . . ?
C78 C80 H80 120.0 . . ?
C84 C82 C36 118.7(6) . . ?
C84 C82 C45 120.0 . . ?
C45 C82 C36 121.3(6) . . ?
C82 C84 H84 120.0 . . ?
C86 C84 C82 120.0 . . ?
C86 C84 H84 120.0 . . ?
O14 C86 C84 123.7(6) . . ?
O14 C86 C88 116.3(6) . . ?
C84 C86 C88 120.0 . . ?
O16 C88 C86 115.1(6) . . ?
O16 C88 C90 124.9(6) . . ?
C86 C88 C90 120.0 . . ?
C88 C90 H90 120.0 . . ?
C45 C90 C88 120.0 . . ?
C45 C90 H90 120.0 . . ?
C82 C45 H45 120.0 . . ?
C90 C45 C82 120.0 . . ?
C90 C45 H45 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O6 C62 C60 -175.6(4) . . . . ?
Al1 O6 C62 C64 -6.2(8) . . . . ?
Al1 O7 C43 C85 165.9(5) 2_554 . . . ?
Al1 O7 C43 C87 -15.2(8) 2_554 . . . ?
Al1 O8 C64 C62 7.0(7) . . . . ?
Al1 O8 C64 C66 175.6(5) . . . . ?
Al1 O9 C4 O19 -46.7(17) . . . . ?
Al1 O11 C75 C37 -141.0(7) . . . . ?
Al1 O11 C75 C19 37.0(12) . . . . ?
Al1 O15 C87 C43 -1.3(7) 2_554 . . . ?
Al1 O15 C87 C11 -171.0(4) 2_554 . . . ?
Al2 Al3 O1 C50 -11.6(9) . . . . ?
Al2 Al3 O4 C52 154.9(7) . . . . ?
Al2 Al3 O17 C1 5.7(9) . . . . ?
Al2 O2 C1 O17 18.3(14) . . . . ?
Al2 O3 C5 C79 173.7(5) 4_456 . . . ?
Al2 O3 C5 C81 2.8(8) 4_456 . . . ?
Al2 O4 C52 C50 143.8(6) . . . . ?
Al2 O4 C52 C54 -38.9(10) . . . . ?
Al2 O10 C74 C72 -174.2(4) 2_565 . . . ?
Al2 O10 C74 C76 9.1(8) 2_565 . . . ?
Al2 O12 C76 C74 -1.8(6) 2_565 . . . ?
Al2 O12 C76 C78 176.3(4) 2_565 . . . ?
Al2 O13 C81 C5 -4.0(8) 4_456 . . . ?
Al2 O13 C81 C41 -174.4(5) 4_456 . . . ?
Al3 Al2 O4 C52 -142.2(10) . . . . ?
Al3 O1 C50 C48 179.5(4) . . . . ?
Al3 O1 C50 C52 -3.4(8) . . . . ?
Al3 O4 C52 C50 3.0(6) . . . . ?
Al3 O4 C52 C54 -179.7(4) . . . . ?
Al3 O12 C76 C74 151.8(6) 2_565 . . . ?
Al3 O12 C76 C78 -30.1(11) 2_565 . . . ?
Al3 O17 C1 O2 -15.3(16) . . . . ?
Al3 O18 C17 C67 -178.1(4) 4_556 . . . ?
Al3 O18 C17 C69 -1.6(7) 4_556 . . . ?
Al3 O20 C69 C17 -4.5(7) 4_556 . . . ?
Al3 O20 C69 C35 176.4(4) 4_556 . . . ?
Al4 Al1 O6 C62 -98.9(7) . . . . ?
Al4 Al1 O8 C64 130.0(5) . . . . ?
Al4 Al1 O9 C4 24.1(10) . . . . ?
Al4 Al1 O11 C75 142.4(10) . . . . ?
Al4 O5 C37 C73 -176.2(4) . . . . ?
Al4 O5 C37 C75 5.2(9) . . . . ?
Al4 O11 C75 C37 -0.5(7) . . . . ?
Al4 O11 C75 C19 177.4(5) . . . . ?
Al4 O14 C86 C84 175.3(4) 1_565 . . . ?
Al4 O14 C86 C88 -2.6(7) 1_565 . . . ?
Al4 O15 C87 C43 -151.0(7) 2_554 . . . ?
Al4 O15 C87 C11 39.3(12) 2_554 . . . ?
Al4 O16 C88 C86 5.4(6) 1_565 . . . ?
Al4 O16 C88 C90 -174.5(4) 1_565 . . . ?
Al4 O19 C4 O9 42.0(17) . . . . ?
O1 Al3 O4 Al2 -158.8(4) . . . . ?
O1 Al3 O4 C52 -3.9(6) . . . . ?
O1 Al3 O17 C1 130.5(10) . . . . ?
O1 C50 C52 O4 0.2(7) . . . . ?
O1 C50 C52 C54 -177.2(8) . . . . ?
O2 Al2 O4 Al3 72.8(4) . . . . ?
O2 Al2 O4 C52 -69.3(8) . . . . ?
O3 Al2 O4 Al3 157.6(3) 4_556 . . . ?
O3 Al2 O4 C52 15.4(9) 4_556 . . . ?
O3 C5 C81 O13 0.7(8) . . . . ?
O3 C5 C81 C41 171.4(8) . . . . ?
O4 Al3 O1 C50 4.1(7) . . . . ?
O4 Al3 O17 C1 42.5(10) . . . . ?
O4 C52 C54 C56 -177.2(7) . . . . ?
O5 C37 C75 O11 -3.3(8) . . . . ?
O5 C37 C75 C19 178.7(9) . . . . ?
O6 Al1 O8 C64 -8.3(6) . . . . ?
O6 Al1 O9 C4 163.6(10) . . . . ?
O6 Al1 O11 Al4 -159.4(4) . . . . ?
O6 Al1 O11 C75 -17.0(9) . . . . ?
O6 C62 C64 O8 -0.6(7) . . . . ?
O6 C62 C64 C66 -170.2(7) . . . . ?
O7 Al1 O6 C62 106.3(7) 2 . . . ?
O7 Al1 O8 C64 -104.8(6) 2 . . . ?
O7 Al1 O9 C4 -98.6(10) 2 . . . ?
O7 Al1 O11 Al4 3.3(14) 2 . . . ?
O7 Al1 O11 C75 145.7(12) 2 . . . ?
O7 C43 C87 O15 10.9(7) . . . . ?
O7 C43 C87 C11 -178.9(8) . . . . ?
O8 Al1 O6 C62 8.4(7) . . . . ?
O8 Al1 O11 Al4 115.2(4) . . . . ?
O8 Al1 O11 C75 -102.5(9) . . . . ?
O8 C64 C66 C68 -167.7(8) . . . . ?
O9 Al1 O6 C62 -171.9(7) . . . . ?
O9 Al1 O11 Al4 -73.9(4) . . . . ?
O9 Al1 O11 C75 68.4(9) . . . . ?
O10 Al2 O4 Al3 -10.4(12) 2_564 . . . ?
O10 Al2 O4 C52 -152.6(10) 2_564 . . . ?
O10 C74 C76 O12 -4.9(7) . . . . ?
O10 C74 C76 C78 176.8(7) . . . . ?
O11 Al1 O6 C62 -79.4(7) . . . . ?
O11 Al1 O8 C64 93.3(6) . . . . ?
O11 Al1 O9 C4 62.4(10) . . . . ?
O11 C75 C19 C77 -177.9(8) . . . . ?
O12 Al2 O4 Al3 -20.0(3) 2_564 . . . ?
O12 Al2 O4 C52 -162.2(8) 2_564 . . . ?
O12 Al3 O1 C50 0.2(17) 2_564 . . . ?
O12 Al3 O4 Al2 19.8(3) 2_564 . . . ?
O12 Al3 O4 C52 174.7(6) 2_564 . . . ?
O12 Al3 O17 C1 -29.9(10) 2_564 . . . ?
O12 C76 C78 C80 -178.0(7) . . . . ?
O13 Al2 O4 Al3 -113.1(4) 4_556 . . . ?
O13 Al2 O4 C52 104.7(8) 4_556 . . . ?
O13 C81 C41 C83 170.1(9) . . . . ?
O14 C86 C88 O16 -2.0(7) . . . . ?
O14 C86 C88 C90 177.9(7) . . . . ?
O15 Al1 O8 C64 166.9(6) 2 . . . ?
O15 Al1 O9 C4 -11.6(10) 2 . . . ?
O15 Al1 O11 Al4 19.7(4) 2 . . . ?
O15 Al1 O11 C75 162.1(9) 2 . . . ?
O15 C87 C11 C89 169.2(8) . . . . ?
O16 C88 C90 C45 179.9(7) . . . . ?
O17 Al3 O1 C50 -89.2(7) . . . . ?
O17 Al3 O4 Al2 -71.7(3) . . . . ?
O17 Al3 O4 C52 83.2(5) . . . . ?
O18 Al3 O1 C50 -175.7(7) 4_456 . . . ?
O18 Al3 O17 C1 -131.4(10) 4_456 . . . ?
O18 C17 C69 O20 3.9(6) . . . . ?
O18 C17 C69 C35 -176.9(6) . . . . ?
O20 Al3 O1 C50 101.0(7) 4_456 . . . ?
O20 Al3 O4 Al2 106.5(4) 4_456 . . . ?
O20 Al3 O4 C52 -98.6(5) 4_456 . . . ?
O20 Al3 O17 C1 -127(2) 4_456 . . . ?
O20 C69 C35 C71 179.1(8) . . . . ?
C6 C8 N1 C14 -169.5(9) . . . . ?
C6 C8 C10 C12 167.7(10) . . . . ?
C6 C46 C48 C50 172.7(7) . . . . ?
C6 C46 C56 C54 -171.9(8) . . . . ?
C7 C39 C79 C5 -167.8(8) . . . . ?
C7 C39 C83 C41 164.6(11) . . . . ?
C7 C57 N3 C15 163.6(11) . . . . ?
C7 C57 C29 C59 -162.7(11) . . . . ?
C8 C6 C44 N8 -1.2(15) . . . . ?
C8 C6 C44 C42 177.5(8) . . . . ?
C8 C6 C46 C48 93.4(8) . . . . ?
C8 C6 C46 C56 -94.3(8) . . . . ?
C8 N1 C14 C12 0.0 . . . . ?
C8 N1 C14 C16 -166.0(10) . . . . ?
C8 C10 C12 C14 -0.1 . . . . ?
N1 C8 C10 C12 0.1 . . . . ?
N1 C14 C16 C18 -19.6(15) . . . . ?
N1 C14 C16 C58 171.9(8) . . . . ?
C10 C8 N1 C14 0.0 . . . . ?
C10 C12 C14 N1 0.1 . . . . ?
C10 C12 C14 C16 166.7(9) . . . . ?
C12 C14 C16 C18 176.5(8) . . . . ?
C12 C14 C16 C58 8.0(13) . . . . ?
C14 C16 C18 N4 17.6(14) . . . . ?
C14 C16 C18 C20 173.9(8) . . . . ?
C14 C16 C58 C60 -78.0(11) . . . . ?
C14 C16 C58 C68 96.7(10) . . . . ?
C9 C73 C37 O5 -178.7(9) . . . . ?
C9 C73 C37 C75 0.0 . . . . ?
C73 C9 C77 C19 0.0 . . . . ?
C73 C9 C51 C13 82.2(11) . . . . ?
C73 C9 C51 C25 -96.9(10) . . . . ?
C73 C37 C75 O11 178.1(7) . . . . ?
C73 C37 C75 C19 0.0 . . . . ?
C37 C75 C19 C77 0.0 . . . . ?
C75 C19 C77 C9 0.0 . . . . ?
C77 C9 C73 C37 0.0 . . . . ?
C77 C9 C51 C13 -94.4(11) . . . . ?
C77 C9 C51 C25 86.4(10) . . . . ?
C13 N5 C55 C7 -162.6(12) . . . . ?
C13 N5 C55 C27 0.0 . . . . ?
N5 C13 C53 C27 0.0 . . . . ?
N5 C13 C51 C9 -172.8(8) . . . . ?
N5 C13 C51 C25 6.3(17) . . . . ?
C53 C13 N5 C55 0.0 . . . . ?
C53 C13 C51 C9 1.9(15) . . . . ?
C53 C13 C51 C25 -179.1(9) . . . . ?
C53 C27 C55 C7 164.9(10) . . . . ?
C53 C27 C55 N5 0.0 . . . . ?
C55 C7 C39 C79 -122.2(9) . . . . ?
C55 C7 C39 C83 71.9(13) . . . . ?
C55 C7 C57 N3 24.7(17) . . . . ?
C55 C7 C57 C29 -174.9(9) . . . . ?
C55 C27 C53 C13 0.0 . . . . ?
C16 C18 N4 C24 159.5(10) . . . . ?
C16 C18 C20 C22 -159.6(10) . . . . ?
C16 C58 C60 C62 174.8(8) . . . . ?
C16 C58 C68 C66 -174.7(8) . . . . ?
C18 C16 C58 C60 112.6(9) . . . . ?
C18 C16 C58 C68 -72.7(11) . . . . ?
C18 N4 C24 C22 0.0 . . . . ?
C18 N4 C24 C26 171.0(11) . . . . ?
C18 C20 C22 C24 0.0 . . . . ?
N4 C18 C20 C22 0.0 . . . . ?
N4 C24 C26 C28 8.4(16) . . . . ?
N4 C24 C26 C70 177.7(7) . . . . ?
C20 C18 N4 C24 0.0 . . . . ?
C20 C22 C24 N4 -0.1 . . . . ?
C20 C22 C24 C26 -172.4(10) . . . . ?
C22 C24 C26 C28 178.5(7) . . . . ?
C22 C24 C26 C70 -12.1(13) . . . . ?
C24 C26 C28 N6 -3.9(14) . . . . ?
C24 C26 C28 C30 171.1(8) . . . . ?
C24 C26 C70 C72 -70.3(11) . . . . ?
C24 C26 C70 C80 114.3(9) . . . . ?
C21 C85 C43 O7 178.8(9) . . . . ?
C21 C85 C43 C87 0.0 . . . . ?
C85 C21 C89 C11 0.0 . . . . ?
C85 C21 C61 C31 64.7(11) . . . . ?
C85 C21 C61 C15 -94.8(10) . . . . ?
C85 C43 C87 O15 -170.1(7) . . . . ?
C85 C43 C87 C11 0.0 . . . . ?
C43 C87 C11 C89 0.0 . . . . ?
C87 C11 C89 C21 0.0 . . . . ?
C89 C21 C85 C43 0.0 . . . . ?
C89 C21 C61 C31 -113.2(9) . . . . ?
C89 C21 C61 C15 87.3(10) . . . . ?
C23 C33 C67 C17 178.6(8) . . . . ?
C23 C33 C71 C35 -178.8(7) . . . . ?
C23 C47 N2 C25 -176.0(11) . . . . ?
C23 C47 C3 C49 176.7(9) . . . . ?
C26 C28 N6 C34 175.8(10) . . . . ?
C26 C28 C30 C32 -175.6(10) . . . . ?
C26 C70 C72 C74 -175.4(7) . . . . ?
C26 C70 C80 C78 175.5(7) . . . . ?
C28 C26 C70 C72 99.0(10) . . . . ?
C28 C26 C70 C80 -76.5(10) . . . . ?
C28 N6 C34 C32 0.1 . . . . ?
C28 N6 C34 C36 178.2(11) . . . . ?
C28 C30 C32 C34 0.1 . . . . ?
N6 C28 C30 C32 0.0 . . . . ?
N6 C34 C36 C38 14.0(15) . . . . ?
N6 C34 C36 C82 -175.4(7) . . . . ?
C30 C28 N6 C34 0.0 . . . . ?
C30 C32 C34 N6 -0.1 . . . . ?
C30 C32 C34 C36 -178.4(9) . . . . ?
C32 C34 C36 C38 -168.1(8) . . . . ?
C32 C34 C36 C82 2.5(13) . . . . ?
C34 C36 C38 N8 -1.3(14) . . . . ?
C34 C36 C38 C40 172.1(7) . . . . ?
C34 C36 C82 C84 -80.4(10) . . . . ?
C34 C36 C82 C45 99.7(9) . . . . ?
C31 N7 C65 C23 -178.6(9) . . . . ?
C31 N7 C65 C2 0.0 . . . . ?
N7 C31 C63 C2 -0.1 . . . . ?
N7 C31 C61 C21 -169.5(7) . . . . ?
N7 C31 C61 C15 -12.2(17) . . . . ?
C63 C31 N7 C65 0.0 . . . . ?
C63 C31 C61 C21 21.4(12) . . . . ?
C63 C31 C61 C15 178.7(9) . . . . ?
C63 C2 C65 C23 178.4(9) . . . . ?
C63 C2 C65 N7 0.0 . . . . ?
C65 C23 C33 C67 -76.8(9) . . . . ?
C65 C23 C33 C71 101.9(8) . . . . ?
C65 C23 C47 N2 -24.4(15) . . . . ?
C65 C23 C47 C3 160.0(7) . . . . ?
C65 C2 C63 C31 0.1 . . . . ?
C33 C23 C65 N7 164.6(6) . . . . ?
C33 C23 C65 C2 -13.7(12) . . . . ?
C33 C23 C47 N2 -173.1(7) . . . . ?
C33 C23 C47 C3 11.2(13) . . . . ?
C33 C67 C17 O18 176.2(7) . . . . ?
C33 C67 C17 C69 0.0 . . . . ?
C67 C33 C71 C35 0.0 . . . . ?
C67 C17 C69 O20 -179.2(6) . . . . ?
C67 C17 C69 C35 0.0 . . . . ?
C17 C69 C35 C71 0.0 . . . . ?
C69 C35 C71 C33 0.0 . . . . ?
C71 C33 C67 C17 0.0 . . . . ?
C36 C38 N8 C44 174.3(9) . . . . ?
C36 C38 C40 C42 -174.5(9) . . . . ?
C36 C82 C84 C86 -179.9(7) . . . . ?
C36 C82 C45 C90 179.8(7) . . . . ?
C38 C36 C82 C84 90.9(9) . . . . ?
C38 C36 C82 C45 -89.0(9) . . . . ?
C38 N8 C44 C6 178.9(9) . . . . ?
C38 N8 C44 C42 -0.1 . . . . ?
C38 C40 C42 C44 0.0 . . . . ?
N8 C38 C40 C42 0.0 . . . . ?
C40 C38 N8 C44 0.0 . . . . ?
C40 C42 C44 C6 -178.9(9) . . . . ?
C40 C42 C44 N8 0.1 . . . . ?
C44 C6 C8 N1 -4.5(14) . . . . ?
C44 C6 C8 C10 -171.1(8) . . . . ?
C44 C6 C46 C48 -79.7(9) . . . . ?
C44 C6 C46 C56 92.6(9) . . . . ?
C39 C7 C55 N5 -179.7(7) . . . . ?
C39 C7 C55 C27 19.3(13) . . . . ?
C39 C7 C57 N3 179.4(8) . . . . ?
C39 C7 C57 C29 -20.2(16) . . . . ?
C39 C79 C5 O3 -170.4(9) . . . . ?
C39 C79 C5 C81 0.0 . . . . ?
C79 C39 C83 C41 0.0 . . . . ?
C79 C5 C81 O13 -170.7(8) . . . . ?
C79 C5 C81 C41 0.0 . . . . ?
C5 C81 C41 C83 0.0 . . . . ?
C81 C41 C83 C39 0.0 . . . . ?
C83 C39 C79 C5 0.0 . . . . ?
C46 C6 C8 N1 -176.7(6) . . . . ?
C46 C6 C8 C10 16.7(11) . . . . ?
C46 C6 C44 N8 170.2(6) . . . . ?
C46 C6 C44 C42 -11.0(12) . . . . ?
C46 C48 C50 O1 176.9(9) . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C48 C46 C56 C54 0.0 . . . . ?
C48 C50 C52 O4 177.4(7) . . . . ?
C48 C50 C52 C54 0.0 . . . . ?
C50 C52 C54 C56 0.0 . . . . ?
C52 C54 C56 C46 0.0 . . . . ?
C56 C46 C48 C50 0.0 . . . . ?
C47 C23 C65 N7 13.6(13) . . . . ?
C47 C23 C65 C2 -164.7(7) . . . . ?
C47 C23 C33 C67 74.1(12) . . . . ?
C47 C23 C33 C71 -107.2(9) . . . . ?
C47 N2 C25 C49 0.0 . . . . ?
C47 N2 C25 C51 179.2(10) . . . . ?
C47 C3 C49 C25 0.0 . . . . ?
N2 C47 C3 C49 0.0 . . . . ?
N2 C25 C49 C3 0.0 . . . . ?
N2 C25 C51 C9 179.6(7) . . . . ?
N2 C25 C51 C13 0.5(16) . . . . ?
C3 C47 N2 C25 0.0 . . . . ?
C49 C25 C51 C9 -1.5(15) . . . . ?
C49 C25 C51 C13 179.4(8) . . . . ?
C51 C9 C73 C37 -176.7(9) . . . . ?
C51 C9 C77 C19 176.6(9) . . . . ?
C51 C13 N5 C55 175.5(11) . . . . ?
C51 C13 C53 C27 -175.4(11) . . . . ?
C51 C25 C49 C3 -179.0(11) . . . . ?
C57 C7 C55 N5 -23.0(18) . . . . ?
C57 C7 C55 C27 176.0(9) . . . . ?
C57 C7 C39 C79 80.3(12) . . . . ?
C57 C7 C39 C83 -85.7(13) . . . . ?
C57 N3 C15 C59 0.0 . . . . ?
C57 N3 C15 C61 168.9(10) . . . . ?
C57 C29 C59 C15 0.0 . . . . ?
N3 C57 C29 C59 0.0 . . . . ?
N3 C15 C59 C29 0.0 . . . . ?
N3 C15 C61 C21 169.2(7) . . . . ?
N3 C15 C61 C31 11.3(16) . . . . ?
C29 C57 N3 C15 0.0 . . . . ?
C59 C15 C61 C21 -24.4(13) . . . . ?
C59 C15 C61 C31 177.7(8) . . . . ?
C58 C16 C18 N4 -173.6(8) . . . . ?
C58 C16 C18 C20 -17.3(13) . . . . ?
C58 C60 C62 O6 168.7(9) . . . . ?
C58 C60 C62 C64 0.0 . . . . ?
C60 C58 C68 C66 0.0 . . . . ?
C60 C62 C64 O8 169.6(7) . . . . ?
C60 C62 C64 C66 0.0 . . . . ?
C62 C64 C66 C68 0.0 . . . . ?
C64 C66 C68 C58 0.0 . . . . ?
C68 C58 C60 C62 0.0 . . . . ?
C61 C21 C85 C43 -177.9(8) . . . . ?
C61 C21 C89 C11 177.9(8) . . . . ?
C61 C31 N7 C65 -170.1(11) . . . . ?
C61 C31 C63 C2 171.3(9) . . . . ?
C61 C15 C59 C29 -168.0(11) . . . . ?
C70 C26 C28 N6 -173.0(7) . . . . ?
C70 C26 C28 C30 1.9(14) . . . . ?
C70 C72 C74 O10 -176.6(8) . . . . ?
C70 C72 C74 C76 0.0 . . . . ?
C72 C70 C80 C78 0.0 . . . . ?
C72 C74 C76 O12 178.3(6) . . . . ?
C72 C74 C76 C78 0.0 . . . . ?
C74 C76 C78 C80 0.0 . . . . ?
C76 C78 C80 C70 0.0 . . . . ?
C80 C70 C72 C74 0.0 . . . . ?
C82 C36 C38 N8 -172.2(6) . . . . ?
C82 C36 C38 C40 1.2(12) . . . . ?
C82 C84 C86 O14 -177.8(7) . . . . ?
C82 C84 C86 C88 0.0 . . . . ?
C84 C82 C45 C90 0.0 . . . . ?
C84 C86 C88 O16 -179.9(6) . . . . ?
C84 C86 C88 C90 0.0 . . . . ?
C86 C88 C90 C45 0.0 . . . . ?
C88 C90 C45 C82 0.0 . . . . ?
C45 C82 C84 C86 0.0 . . . . ?

_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 -0.931 -0.157 -0.286 11948.2 512.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2(4)
2 0.8(4)

