# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_in_sq
_database_code_depnum_ccdc_archive 'CCDC 1839340'
_audit_update_record             
;
2018-08-09 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C80 H52 In2 N4 O16)'
_chemical_formula_sum            'C40 H26 In N2 O8'
_chemical_formula_weight         777.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7988(18)
_cell_length_b                   30.8674(10)
_cell_length_c                   15.6757(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.407(11)
_cell_angle_gamma                90
_cell_volume                     5725.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      63.7960
_cell_measurement_theta_min      4.0850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10661
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.781
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  22.00   1.00    5.00    --    0.00 -57.00  60.00   91
  2  ω    -46.00  -4.00   1.00    5.00    --    0.00  19.00 150.00   42
  3  ω     34.00  72.00   1.00    5.00    --    0.00  19.00 150.00   38
  4  ω     54.00  83.00   1.00   35.00    --   54.00-125.00  30.00   29
  5  ω     43.00  78.00   1.00   35.00    --   54.00 -38.00 -90.00   35
  6  ω     -9.00  71.00   1.00   35.00    --   54.00 -57.00 120.00   80
  7  ω     28.00 127.00   1.00   35.00    --   54.00  38.00  90.00   99
  8  ω    -11.00  42.00   1.00   35.00    --   54.00 -38.00 -90.00   53
  9  ω     37.00 147.00   1.00   40.00    --  108.00 -25.00-120.00  110
 10  ω    140.00 177.00   1.00   40.00    --  108.00 111.00 -90.00   37
 11  ω     95.00 147.00   1.00   40.00    --  108.00 178.00 -30.00   52
 12  ω     59.00  86.00   1.00   40.00    --  108.00 178.00 -30.00   27
 13  ω     87.00 164.00   1.00   40.00    --  108.00  63.00  60.00   77
 14  ω    102.00 178.00   1.00   40.00    --  108.00 111.00 -60.00   76
 15  ω     43.00 109.00   1.00   40.00    --  108.00-111.00 -60.00   66
 16  ω     70.00 127.00   1.00   40.00    --  108.00 -63.00 -30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0504736000
_diffrn_orient_matrix_UB_12      0.0206426000
_diffrn_orient_matrix_UB_13      0.0653099000
_diffrn_orient_matrix_UB_21      -0.1193043000
_diffrn_orient_matrix_UB_22      -0.0140117000
_diffrn_orient_matrix_UB_23      -0.0653530000
_diffrn_orient_matrix_UB_31      0.0148102000
_diffrn_orient_matrix_UB_32      -0.0431699000
_diffrn_orient_matrix_UB_33      0.0524501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3158
_reflns_number_total             5344
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1310
_refine_ls_restrained_S_all      1.366
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3566
_refine_ls_wR_factor_ref         0.3822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Restrained distances
 C7-C9 = C1A-C4
 1.4 with sigma of 0.01
 C16-C9 = C13-C10 = C11-C19
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C1(H1), C14(H14), C18(H18),
 C17(H17), C15(H15)
5.b Fitted hexagon refined as free rotating group:
 C14(C18,C1A,C17,C15,C7)
5.c Idealised Me refined as rotating group:
 N9(H9A,H9B,H9C)
;
_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
In1 In 0.500000 0.07075(2) 0.250000 0.1189(6) Uani 1 2 d S TU P . .
O1 O 0.3950(9) 0.1136(2) 0.3055(5) 0.145(3) Uani 1 1 d . U . . .
O4 O 0.0261(9) 0.5205(3) 0.3632(6) 0.145(3) Uani 1 1 d . U . . .
C3 C 0.3429(18) 0.2240(6) 0.4348(13) 0.195(7) Uani 1 1 d . U . . .
H3 H 0.269908 0.234806 0.417754 0.234 Uiso 1 1 calc R . . . .
C5 C 0.5357(16) 0.2210(6) 0.5360(12) 0.183(6) Uani 1 1 d . U . . .
H5 H 0.592454 0.228782 0.591803 0.219 Uiso 1 1 calc R . . . .
C6 C 0.3622(17) 0.1900(5) 0.3961(12) 0.168(5) Uani 1 1 d . U . . .
H6 H 0.300984 0.179426 0.346310 0.202 Uiso 1 1 calc R . . . .
C8 C 0.4619(15) 0.1671(5) 0.4186(10) 0.147(4) Uani 1 1 d . U . . .
C9 C 0.3620(16) 0.3638(4) 0.5518(11) 0.179(5) Uani 1 1 d D U . . .
C12 C 0.4332(15) 0.2442(5) 0.5025(10) 0.158(5) Uani 1 1 d . U . . .
C16 C 0.373(2) 0.3229(6) 0.5053(10) 0.195(8) Uani 1 1 d D U . . .
C19 C 0.4292(15) 0.2848(5) 0.5540(8) 0.156(5) Uani 1 1 d D U . . .
C10 C 0.4743(14) 0.3215(4) 0.6976(10) 0.166(5) Uani 1 1 d D U . . .
C11 C 0.4792(10) 0.2843(3) 0.6528(7) 0.128(3) Uani 1 1 d D U . . .
H11 H 0.513592 0.259555 0.685076 0.153 Uiso 1 1 calc R . . . .
C13 C 0.4181(13) 0.3626(4) 0.6576(9) 0.148(4) Uani 1 1 d D U . . .
H13 H 0.416653 0.386221 0.694006 0.177 Uiso 1 1 calc R . . . .
C1 C 0.5518(16) 0.1865(5) 0.4855(10) 0.163(5) Uani 1 1 d . U . . .
H1 H 0.624581 0.176474 0.497393 0.195 Uiso 1 1 calc R . . . .
O2 O 0.5706(11) 0.1172(3) 0.3690(7) 0.157(3) Uani 1 1 d . U . . .
O3 O 0.1630(8) 0.5356(2) 0.3190(4) 0.137(3) Uani 1 1 d . U . . .
C2 C 0.4780(16) 0.1308(4) 0.3639(9) 0.135(3) Uani 1 1 d . U . . .
C4 C 0.1306(12) 0.5132(4) 0.3699(8) 0.133(3) Uani 1 1 d D U . . .
N9 N 0.3071(15) 0.3232(5) 0.4078(9) 0.214(7) Uani 1 1 d . U . . .
H9A H 0.254053 0.343575 0.394945 0.257 Uiso 1 1 calc GR . . . .
H9B H 0.274618 0.297479 0.390563 0.257 Uiso 1 1 calc GR . . . .
H9C H 0.351952 0.328834 0.377531 0.257 Uiso 1 1 calc GR . . . .
C14 C 0.3400(12) 0.4253(5) 0.4547(11) 0.221(7) Uani 1 1 d . U . . .
H14 H 0.399448 0.413644 0.441878 0.265 Uiso 1 1 calc R . . . .
C18 C 0.2896(12) 0.4638(5) 0.4128(9) 0.221(7) Uani 1 1 d G U . . .
H18 H 0.315247 0.477792 0.371980 0.265 Uiso 1 1 calc R . . . .
C1A C 0.2008(11) 0.4812(3) 0.4319(8) 0.179(5) Uani 1 1 d DG U . . .
C17 C 0.1625(10) 0.4603(4) 0.4930(9) 0.191(6) Uani 1 1 d G U . . .
H17 H 0.103069 0.471969 0.505766 0.230 Uiso 1 1 calc R . . . .
C15 C 0.2129(12) 0.4218(4) 0.5348(9) 0.209(6) Uani 1 1 d G U . . .
H15 H 0.187268 0.407822 0.575665 0.250 Uiso 1 1 calc R . . . .
C7 C 0.3017(13) 0.4044(4) 0.5157(10) 0.198(6) Uani 1 1 d DG 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
In1 O1 2.282(9) . ?
In1 O1 2.282(9) 2_655 ?
In1 O4 2.284(7) 3_545 ?
In1 O4 2.284(7) 4_545 ?
In1 O2 2.252(9) 2_655 ?
In1 O2 2.252(9) . ?
In1 O3 2.232(8) 3_545 ?
In1 O3 2.232(8) 4_545 ?
In1 C2 2.662(13) . ?
In1 C2 2.662(13) 2_655 ?
In1 C4 2.663(9) 4_545 ?
In1 C4 2.663(9) 3_545 ?
O1 C2 1.227(17) . ?
O4 C4 1.320(16) . ?
C3 C6 1.28(2) . ?
C3 C12 1.38(2) . ?
C5 C12 1.41(2) . ?
C5 C1 1.389(19) . ?
C6 C8 1.38(2) . ?
C8 C1 1.37(2) . ?
C8 C2 1.471(17) . ?
C9 C16 1.492(15) . ?
C9 C13 1.536(19) . ?
C9 C7 1.465(9) . ?
C12 C19 1.503(19) . ?
C16 C19 1.44(2) . ?
C16 N9 1.44(2) . ?
C19 C11 1.433(13) . ?
C10 C10 1.52(3) 2_656 ?
C10 C11 1.359(15) . ?
C10 C13 1.475(13) . ?
O2 C2 1.231(18) . ?
O3 C4 1.241(15) . ?
C4 C1A 1.435(9) . ?
C14 C18 1.3900 . ?
C14 C7 1.3900 . ?
C18 C1A 1.3900 . ?
C1A C17 1.3900 . ?
C17 C15 1.3900 . ?
C15 C7 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 109.1(4) 2_655 . ?
O1 In1 O4 139.2(4) 2_655 3_545 ?
O1 In1 O4 91.8(3) . 3_545 ?
O1 In1 O4 139.2(4) . 4_545 ?
O1 In1 O4 91.8(3) 2_655 4_545 ?
O1 In1 C2 94.6(3) 2_655 . ?
O1 In1 C2 27.4(4) 2_655 2_655 ?
O1 In1 C2 27.4(4) . . ?
O1 In1 C2 94.6(3) . 2_655 ?
O1 In1 C4 114.8(4) . 3_545 ?
O1 In1 C4 114.8(4) 2_655 4_545 ?
O1 In1 C4 110.7(4) . 4_545 ?
O1 In1 C4 110.7(4) 2_655 3_545 ?
O4 In1 O4 94.4(5) 4_545 3_545 ?
O4 In1 C2 88.5(4) 4_545 2_655 ?
O4 In1 C2 88.5(4) 3_545 . ?
O4 In1 C2 166.6(5) 3_545 2_655 ?
O4 In1 C2 166.6(5) 4_545 . ?
O4 In1 C4 87.8(4) 3_545 4_545 ?
O4 In1 C4 29.7(4) 4_545 4_545 ?
O4 In1 C4 29.7(4) 3_545 3_545 ?
O4 In1 C4 87.8(4) 4_545 3_545 ?
O2 In1 O1 54.8(4) . . ?
O2 In1 O1 80.7(3) 2_655 . ?
O2 In1 O1 54.8(4) 2_655 2_655 ?
O2 In1 O1 80.7(3) . 2_655 ?
O2 In1 O4 166.0(4) . 4_545 ?
O2 In1 O4 166.0(4) 2_655 3_545 ?
O2 In1 O4 84.0(4) 2_655 4_545 ?
O2 In1 O4 84.0(4) . 3_545 ?
O2 In1 O2 100.9(6) 2_655 . ?
O2 In1 C2 90.0(4) . 2_655 ?
O2 In1 C2 27.4(4) 2_655 2_655 ?
O2 In1 C2 27.4(4) . . ?
O2 In1 C2 90.0(4) 2_655 . ?
O2 In1 C4 162.9(5) . 4_545 ?
O2 In1 C4 83.9(4) . 3_545 ?
O2 In1 C4 83.9(4) 2_655 4_545 ?
O2 In1 C4 162.9(5) 2_655 3_545 ?
O3 In1 O1 132.5(3) 4_545 2_655 ?
O3 In1 O1 83.6(3) 4_545 . ?
O3 In1 O1 132.5(3) 3_545 . ?
O3 In1 O1 83.6(3) 3_545 2_655 ?
O3 In1 O4 83.0(3) 3_545 4_545 ?
O3 In1 O4 57.3(3) 3_545 3_545 ?
O3 In1 O4 57.3(3) 4_545 4_545 ?
O3 In1 O4 83.0(3) 4_545 3_545 ?
O3 In1 O2 84.4(4) 3_545 . ?
O3 In1 O2 135.8(4) 4_545 . ?
O3 In1 O2 135.8(4) 3_545 2_655 ?
O3 In1 O2 84.4(4) 4_545 2_655 ?
O3 In1 O3 121.8(4) 4_545 3_545 ?
O3 In1 C2 109.4(4) 3_545 . ?
O3 In1 C2 110.2(5) 3_545 2_655 ?
O3 In1 C2 109.4(4) 4_545 2_655 ?
O3 In1 C2 110.2(5) 4_545 . ?
O3 In1 C4 27.6(4) 4_545 4_545 ?
O3 In1 C4 103.7(3) 3_545 4_545 ?
O3 In1 C4 103.7(3) 4_545 3_545 ?
O3 In1 C4 27.6(4) 3_545 3_545 ?
C2 In1 C2 91.7(5) . 2_655 ?
C2 In1 C4 100.9(4) . 3_545 ?
C2 In1 C4 100.9(4) 2_655 4_545 ?
C2 In1 C4 137.7(5) . 4_545 ?
C2 In1 C4 137.7(5) 2_655 3_545 ?
C4 In1 C4 96.3(5) 4_545 3_545 ?
C2 O1 In1 93.8(10) . . ?
C4 O4 In1 91.2(6) . 3_455 ?
C6 C3 C12 118(2) . . ?
C1 C5 C12 119.8(16) . . ?
C3 C6 C8 128.7(18) . . ?
C6 C8 C2 124.2(15) . . ?
C1 C8 C6 113.3(13) . . ?
C1 C8 C2 121.2(17) . . ?
C16 C9 C13 114.5(11) . . ?
C7 C9 C16 131.9(15) . . ?
C7 C9 C13 113.5(12) . . ?
C3 C12 C5 116.4(15) . . ?
C3 C12 C19 126.7(17) . . ?
C5 C12 C19 116.2(14) . . ?
C19 C16 C9 123.7(13) . . ?
N9 C16 C9 112.8(15) . . ?
N9 C16 C19 122.9(14) . . ?
C16 C19 C12 120.6(12) . . ?
C11 C19 C12 118.7(12) . . ?
C11 C19 C16 120.7(12) . . ?
C11 C10 C10 118.2(9) . 2_656 ?
C11 C10 C13 128.2(13) . . ?
C13 C10 C10 113.6(10) . 2_656 ?
C10 C11 C19 117.4(12) . . ?
C10 C13 C9 115.6(12) . . ?
C8 C1 C5 120.7(18) . . ?
C2 O2 In1 95.2(9) . . ?
C4 O3 In1 95.9(8) . 3_455 ?
O1 C2 In1 58.8(7) . . ?
O1 C2 C8 119.3(17) . . ?
O1 C2 O2 116.1(12) . . ?
C8 C2 In1 174.1(10) . . ?
O2 C2 In1 57.4(7) . . ?
O2 C2 C8 124.5(15) . . ?
O4 C4 In1 59.0(5) . 3_455 ?
O4 C4 C1A 121.7(12) . . ?
O3 C4 In1 56.5(5) . 3_455 ?
O3 C4 O4 115.5(9) . . ?
O3 C4 C1A 122.8(13) . . ?
C1A C4 In1 178.0(10) . 3_455 ?
C18 C14 C7 120.0 . . ?
C14 C18 C1A 120.0 . . ?
C18 C1A C4 118.2(11) . . ?
C18 C1A C17 120.0 . . ?
C17 C1A C4 119.5(11) . . ?
C1A C17 C15 120.0 . . ?
C7 C15 C17 120.0 . . ?
C14 C7 C9 113.0(13) . . ?
C15 C7 C9 127.0(13) . . ?
C15 C7 C14 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
In1 O1 C2 C8 173.5(10) . . . . ?
In1 O1 C2 O2 -3.2(12) . . . . ?
In1 O4 C4 O3 1.8(11) 3_455 . . . ?
In1 O4 C4 C1A -177.8(11) 3_455 . . . ?
In1 O2 C2 O1 3.3(12) . . . . ?
In1 O2 C2 C8 -173.3(11) . . . . ?
In1 O3 C4 O4 -1.8(11) 3_455 . . . ?
In1 O3 C4 C1A 177.8(11) 3_455 . . . ?
O4 C4 C1A C18 156.4(11) . . . . ?
O4 C4 C1A C17 -6.4(16) . . . . ?
C3 C6 C8 C1 -7(3) . . . . ?
C3 C6 C8 C2 -173.7(18) . . . . ?
C3 C12 C19 C16 -50(3) . . . . ?
C3 C12 C19 C11 128.3(19) . . . . ?
C5 C12 C19 C16 141(2) . . . . ?
C5 C12 C19 C11 -42(2) . . . . ?
C6 C3 C12 C5 -12(3) . . . . ?
C6 C3 C12 C19 178.1(16) . . . . ?
C6 C8 C1 C5 12(2) . . . . ?
C6 C8 C2 O1 -15(2) . . . . ?
C6 C8 C2 O2 161.2(15) . . . . ?
C9 C16 C19 C12 177.8(19) . . . . ?
C9 C16 C19 C11 0(3) . . . . ?
C12 C3 C6 C8 7(3) . . . . ?
C12 C5 C1 C8 -18(3) . . . . ?
C12 C19 C11 C10 180.0(16) . . . . ?
C16 C9 C13 C10 0(2) . . . . ?
C16 C9 C7 C14 -62(3) . . . . ?
C16 C9 C7 C15 117(2) . . . . ?
C16 C19 C11 C10 -2(3) . . . . ?
C10 C10 C11 C19 179.3(18) 2_656 . . . ?
C10 C10 C13 C9 -178.5(17) 2_656 . . . ?
C11 C10 C13 C9 -3(3) . . . . ?
C13 C9 C16 C19 1(3) . . . . ?
C13 C9 C16 N9 172.3(15) . . . . ?
C13 C9 C7 C14 122.7(14) . . . . ?
C13 C9 C7 C15 -59(2) . . . . ?
C13 C10 C11 C19 4(3) . . . . ?
C1 C5 C12 C3 18(3) . . . . ?
C1 C5 C12 C19 -171.4(16) . . . . ?
C1 C8 C2 O1 178.6(13) . . . . ?
C1 C8 C2 O2 -5(2) . . . . ?
O3 C4 C1A C18 -23.2(16) . . . . ?
O3 C4 C1A C17 174.1(10) . . . . ?
C2 C8 C1 C5 179.3(14) . . . . ?
C4 C1A C17 C15 162.4(12) . . . . ?
N9 C16 C19 C12 7(3) . . . . ?
N9 C16 C19 C11 -170.4(17) . . . . ?
C14 C18 C1A C4 -162.6(12) . . . . ?
C14 C18 C1A C17 0.0 . . . . ?
C18 C14 C7 C9 178.5(14) . . . . ?
C18 C14 C7 C15 0.0 . . . . ?
C18 C1A C17 C15 0.0 . . . . ?
C1A C17 C15 C7 0.0 . . . . ?
C17 C15 C7 C9 -178.3(16) . . . . ?
C17 C15 C7 C14 0.0 . . . . ?
C7 C9 C16 C19 -174.7(19) . . . . ?
C7 C9 C16 N9 -3(3) . . . . ?
C7 C9 C13 C10 176.6(16) . . . . ?
C7 C14 C18 C1A 0.0 . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.008 -0.012 0.109 3055 665 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1839341'
_audit_update_record             
;
2018-08-09 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 Al2 N2 O10'
_chemical_formula_weight         748.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   6.5926(3)
_cell_length_b                   29.493(2)
_cell_length_c                   15.9919(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3109.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    956
_cell_measurement_theta_min      5.9930
_cell_measurement_theta_max      52.4290

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0450
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4007
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         65.93
_reflns_number_total             1554
_reflns_number_gt                644
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1554
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.1431
_refine_ls_wR_factor_ref         0.4190
_refine_ls_wR_factor_gt          0.3756
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.2500 0.2500 0.0000 0.0541(13) Uani 1 4 d S . .
N1 N 0.5000 0.1649(6) 0.5000 0.139(5) Uani 1 4 d S . .
H1 H 0.5000 0.1795 0.4534 0.166 Uiso 1 2 d SR . .
O1 O 0.3269(6) 0.20902(11) 0.08508(18) 0.0577(13) Uani 1 1 d . A .
O2 O 0.5000 0.27633(18) 0.0000 0.0362(15) Uani 1 4 d S . .
H2 H 0.5000 0.3051 0.0000 0.043 Uiso 1 4 d SR . .
C1 C 0.5000 0.1976(3) 0.1127(4) 0.067(2) Uani 1 2 d S . .
C2 C 0.48(7) 0.1696(5) 0.1900(8) 0.09(4) Uani 0.50 1 d P A -1
C3 C 0.317(3) 0.1446(6) 0.2125(13) 0.085(5) Uani 0.50 1 d P A -1
H3 H 0.2006 0.1449 0.1798 0.102 Uiso 0.50 1 calc PR A -1
C4 C 0.325(4) 0.1187(8) 0.2852(15) 0.113(6) Uani 0.50 1 d P A -1
H4 H 0.2170 0.0996 0.2974 0.136 Uiso 0.50 1 calc PR A -1
C5 C 0.49(17) 0.1200(6) 0.3408(11) 0.11(6) Uani 0.50 1 d P A -1
C6 C 0.661(5) 0.1431(9) 0.3175(18) 0.121(7) Uani 0.50 1 d P A -1
H6 H 0.7778 0.1425 0.3503 0.145 Uiso 0.50 1 calc PR A -1
C7 C 0.654(4) 0.1675(9) 0.2426(14) 0.116(7) Uani 0.50 1 d P A -1
H7 H 0.7699 0.1834 0.2266 0.139 Uiso 0.50 1 calc PR A -1
C8 C 0.5000 0.1183(7) 0.5000 0.121(5) Uani 1 4 d S . .
C9 C 0.5000 0.0949(5) 0.4227(7) 0.112(4) Uani 1 2 d S . .
C10 C 0.5000 0.0487(4) 0.4243(5) 0.088(3) Uani 1 2 d S A .
H10 H 0.5000 0.0324 0.3745 0.106 Uiso 1 2 calc SR . .
C11 C 0.5000 0.0261(6) 0.5000 0.138(6) Uani 1 4 d S . .


_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 O2 1.822(2) . ?
Al1 O2 1.822(2) 13 ?
Al1 O1 1.889(3) 6 ?
Al1 O1 1.889(3) 13 ?
Al1 O1 1.889(3) . ?
Al1 O1 1.889(3) 10 ?
N1 C8 1.37(2) . ?
N1 H1 0.8600 . ?
O1 C1 1.269(4) . ?
O2 Al1 1.822(2) 7 ?
O2 H2 0.8500 . ?
C1 O1 1.269(4) 11_655 ?
C1 C2 1.49(4) . ?
C1 C2 1.49(4) 11_655 ?
C2 C3 1.4(4) . ?
C2 C7 1.4(4) . ?
C3 C4 1.39(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.4(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.4(9) . ?
C5 C9 1.51(6) . ?
C6 C7 1.40(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.416(13) . ?
C8 C9 1.416(13) 10_556 ?
C9 C10 1.365(15) . ?
C9 C5 1.51(6) 11_655 ?
C10 C11 1.382(11) . ?
C10 H10 0.9300 . ?
C11 C10 1.382(11) 10_556 ?
C11 C11 1.54(3) 9_656 ?

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
O2 Al1 O2 180.0(3) . 13 ?
O2 Al1 O1 88.29(16) . 6 ?
O2 Al1 O1 91.71(16) 13 6 ?
O2 Al1 O1 88.29(16) . 13 ?
O2 Al1 O1 91.71(16) 13 13 ?
O1 Al1 O1 92.14(19) 6 13 ?
O2 Al1 O1 91.71(16) . . ?
O2 Al1 O1 88.29(16) 13 . ?
O1 Al1 O1 87.86(19) 6 . ?
O1 Al1 O1 180.00(19) 13 . ?
O2 Al1 O1 91.71(16) . 10 ?
O2 Al1 O1 88.29(16) 13 10 ?
O1 Al1 O1 180.00(15) 6 10 ?
O1 Al1 O1 87.86(19) 13 10 ?
O1 Al1 O1 92.14(19) . 10 ?
C8 N1 H1 120.0 . . ?
C1 O1 Al1 131.5(4) . . ?
Al1 O2 Al1 129.6(3) . 7 ?
Al1 O2 H2 115.2 . . ?
Al1 O2 H2 115.2 7 . ?
O1 C1 O1 128.0(7) 11_655 . ?
O1 C1 C2 120(10) 11_655 . ?
O1 C1 C2 112(10) . . ?
O1 C1 C2 112(10) 11_655 11_655 ?
O1 C1 C2 120(10) . 11_655 ?
C2 C1 C2 8(10) . 11_655 ?
C3 C2 C7 117.4(12) . . ?
C3 C2 C1 125(10) . . ?
C7 C2 C1 118(10) . . ?
C2 C3 C4 119(10) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 123(10) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C6 C5 C4 119(5) . . ?
C6 C5 C9 116(10) . . ?
C4 C5 C9 125(10) . . ?
C5 C6 C7 117(10) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C6 C7 C2 124(10) . . ?
C6 C7 H7 117.9 . . ?
C2 C7 H7 117.9 . . ?
N1 C8 C9 119.2(8) . . ?
N1 C8 C9 119.2(8) . 10_556 ?
C9 C8 C9 121.7(17) . 10_556 ?
C10 C9 C8 118.1(12) . . ?
C10 C9 C5 120.4(16) . 11_655 ?
C8 C9 C5 121(2) . 11_655 ?
C10 C9 C5 120.4(16) . . ?
C8 C9 C5 121(2) . . ?
C5 C9 C5 6(10) 11_655 . ?
C9 C10 C11 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C10 122.5(15) 10_556 . ?
C10 C11 C11 118.8(7) 10_556 9_656 ?
C10 C11 C11 118.8(7) . 9_656 ?

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
O2 Al1 O1 C1 -16.1(6) . . . . ?
O2 Al1 O1 C1 163.9(6) 13 . . . ?
O1 Al1 O1 C1 -104.4(6) 6 . . . ?
O1 Al1 O1 C1 106(57) 13 . . . ?
O1 Al1 O1 C1 75.6(6) 10 . . . ?
O2 Al1 O2 Al1 0.0 13 . . 7 ?
O1 Al1 O2 Al1 133.90(9) 6 . . 7 ?
O1 Al1 O2 Al1 -133.90(9) 13 . . 7 ?
O1 Al1 O2 Al1 46.10(9) . . . 7 ?
O1 Al1 O2 Al1 -46.10(9) 10 . . 7 ?
Al1 O1 C1 O1 -5.4(12) . . . 11_655 ?
Al1 O1 C1 C2 170.6(10) . . . . ?
Al1 O1 C1 C2 170.3(11) . . . 11_655 ?
O1 C1 C2 C3 -160(13) 11_655 . . . ?
O1 C1 C2 C3 23(13) . . . . ?
C2 C1 C2 C3 -158(13) 11_655 . . . ?
O1 C1 C2 C7 18(11) 11_655 . . . ?
O1 C1 C2 C7 -159(11) . . . . ?
C2 C1 C2 C7 20(11) 11_655 . . . ?
C7 C2 C3 C4 0(15) . . . . ?
C1 C2 C3 C4 178(9) . . . . ?
C2 C3 C4 C5 6(26) . . . . ?
C3 C4 C5 C6 -9(43) . . . . ?
C3 C4 C5 C9 176(22) . . . . ?
C4 C5 C6 C7 6(37) . . . . ?
C9 C5 C6 C7 -179(15) . . . . ?
C5 C6 C7 C2 0(19) . . . . ?
C3 C2 C7 C6 -3(16) . . . . ?
C1 C2 C7 C6 179(6) . . . . ?
N1 C8 C9 C10 180.000(2) . . . . ?
C9 C8 C9 C10 0.000(2) 10_556 . . . ?
N1 C8 C9 C5 3(50) . . . 11_655 ?
C9 C8 C9 C5 -177(50) 10_556 . . 11_655 ?
N1 C8 C9 C5 -3(50) . . . . ?
C9 C8 C9 C5 177(50) 10_556 . . . ?
C6 C5 C9 C10 -111.1(19) . . . . ?
C4 C5 C9 C10 64(61) . . . . ?
C6 C5 C9 C8 72(50) . . . . ?
C4 C5 C9 C8 -113(10) . . . . ?
C6 C5 C9 C5 -19(23) . . . 11_655 ?
C4 C5 C9 C5 156(37) . . . 11_655 ?
C8 C9 C10 C11 0.000(2) . . . . ?
C5 C9 C10 C11 177(49) 11_655 . . . ?
C5 C9 C10 C11 -177(49) . . . . ?
C9 C10 C11 C10 0.000(2) . . . 10_556 ?
C9 C10 C11 C11 180.000(1) . . . 9_656 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.183 -0.013 -0.036 1842.4 426.1
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        65.93
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1839342'
_audit_update_record             
;
2018-08-09 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H64 N4 O32 Zr6'
_chemical_formula_weight         2140.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, -x, -z'
'-y, x-y, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x, -y, z'
'-x+y, y, -z'
'x, x-y, -z'
'y, -x+y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, x, z'
'y, -x+y, -z'
'x, x-y, z'
'-x+y, y, z'
'x, y, -z'
'x-y, -y, z'
'-x, -x+y, z'
'-y, x-y, -z'
'x-y, x, -z'
'-y, -x, z'

_cell_length_a                   40.9189(8)
_cell_length_b                   40.9189(8)
_cell_length_c                   15.1257(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     21932.8(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4214
_cell_measurement_theta_min      3.8390
_cell_measurement_theta_max      44.2070

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3204
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_T_max  0.7016
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0450
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52032
_diffrn_reflns_av_R_equivalents  0.2059
_diffrn_reflns_av_sigmaI/netI    0.1659
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         66.05
_reflns_number_total             7128
_reflns_number_gt                3061
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7128
_refine_ls_number_parameters     152
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.534557(13) 0.06911(3) 0.0000 0.0475(3) Uani 1 4 d S . .
Zr2 Zr 0.456942(18) 0.0000 0.11723(4) 0.0502(2) Uani 1 2 d S . .
N1 N 0.4670(3) 0.23352(13) 0.1680(5) 0.171(5) Uani 1 2 d S . .
H1 H 0.4642 0.2141 0.1404 0.205 Uiso 1 1 d R . .
O1 O 0.51842(11) 0.09990(10) 0.0852(2) 0.0556(12) Uani 1 1 d . . .
O2 O 0.46762(11) 0.05612(11) 0.1581(3) 0.0698(14) Uani 1 1 d . . .
O3 O 0.47497(12) 0.03074(11) 0.0000 0.0483(14) Uani 1 2 d S . .
O4 O 0.51621(6) 0.03243(12) 0.1091(3) 0.0636(16) Uani 1 2 d S . .
O5 O 0.45953(12) 0.0000 0.2661(3) 0.0722(17) Uani 1 2 d S . .
H5 H 0.4390 -0.0182 0.2856 0.108 Uiso 1 1 d R . .
O6 O 0.40504(13) 0.0000 0.1087(4) 0.098(2) Uani 1 2 d S . .
H6 H 0.3886 -0.0180 0.1397 0.147 Uiso 1 1 d R . .
C1 C 0.4912(2) 0.0884(2) 0.1361(4) 0.076(2) Uani 1 1 d D . .
C2 C 0.4871(2) 0.11923(17) 0.1863(4) 0.076(2) Uani 1 1 d D . .
C3 C 0.51516(18) 0.15851(18) 0.1685(4) 0.081(2) Uani 1 1 d . . .
H3 H 0.5362 0.1649 0.1335 0.097 Uiso 1 1 calc R . .
C4 C 0.5090(2) 0.1863(2) 0.2064(5) 0.121(3) Uani 1 1 d . . .
H4 H 0.5247 0.2115 0.1911 0.146 Uiso 1 1 calc R . .
C5 C 0.4795(2) 0.1766(2) 0.2671(4) 0.092(3) Uani 1 1 d . . .
C6 C 0.45569(17) 0.14012(17) 0.2866(4) 0.0580(18) Uani 1 1 d . . .
H6A H 0.4362 0.1340 0.3267 0.070 Uiso 1 1 calc R . .
C7 C 0.45953(18) 0.11186(17) 0.2486(4) 0.075(2) Uani 1 1 d . . .
H7 H 0.4431 0.0870 0.2651 0.090 Uiso 1 1 calc R . .
C8 C 0.4756(3) 0.23780(16) 0.2634(6) 0.105(4) Uani 1 2 d S . .
C9 C 0.4795(2) 0.20992(17) 0.3120(4) 0.087(2) Uani 1 1 d . . .
C10 C 0.48274(18) 0.21342(15) 0.4025(4) 0.074(2) Uani 1 1 d . . .
H10 H 0.4866 0.1960 0.4335 0.089 Uiso 1 1 calc R . .
C11 C 0.4807(2) 0.24033(12) 0.4496(5) 0.063(3) Uani 1 2 d S . .


_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
Zr1 O4 2.101(4) 19 ?
Zr1 O4 2.101(4) . ?
Zr1 O1 2.125(3) 18_655 ?
Zr1 O1 2.125(3) . ?
Zr1 O1 2.125(3) 19 ?
Zr1 O1 2.125(3) 8_655 ?
Zr1 O3 2.140(4) . ?
Zr1 O3 2.140(4) 18_655 ?
Zr1 Zr2 3.4995(8) 6 ?
Zr1 Zr2 3.4995(8) 13_655 ?
Zr1 Zr2 3.4995(8) . ?
Zr1 Zr2 3.4995(8) 18_655 ?
Zr2 O3 2.084(2) 6 ?
Zr2 O3 2.084(2) . ?
Zr2 O4 2.107(2) . ?
Zr2 O4 2.107(2) 7_655 ?
Zr2 O6 2.128(5) . ?
Zr2 O2 2.201(4) . ?
Zr2 O2 2.201(4) 20 ?
Zr2 O5 2.255(4) . ?
Zr2 Zr1 3.4995(8) 13_655 ?
Zr2 Zr2 3.5237(15) 18_655 ?
Zr2 Zr2 3.5463(13) 6 ?
N1 C8 1.474(9) . ?
N1 H1 0.8535 . ?
O1 C1 1.238(7) . ?
O2 C1 1.229(7) . ?
O3 Zr2 2.084(2) 6 ?
O4 Zr2 2.107(2) 18_655 ?
O5 H5 0.8500 . ?
O6 H6 0.8500 . ?
C1 C2 1.551(6) . ?
C2 C7 1.383(7) . ?
C2 C3 1.459(7) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(8) . ?
C5 C9 1.523(8) . ?
C6 C7 1.369(7) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.433(6) . ?
C8 C9 1.433(6) 17 ?
C9 C10 1.377(7) . ?
C10 C11 1.349(6) . ?
C10 H10 0.9300 . ?
C11 C10 1.349(6) 17 ?
C11 C11 1.524(14) 19_556 ?

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
O4 Zr1 O4 103.5(3) 19 . ?
O4 Zr1 O1 142.57(10) 19 18_655 ?
O4 Zr1 O1 80.86(14) . 18_655 ?
O4 Zr1 O1 142.57(10) 19 . ?
O4 Zr1 O1 80.86(14) . . ?
O1 Zr1 O1 74.8(2) 18_655 . ?
O4 Zr1 O1 80.86(14) 19 19 ?
O4 Zr1 O1 142.57(10) . 19 ?
O1 Zr1 O1 118.2(2) 18_655 19 ?
O1 Zr1 O1 74.7(2) . 19 ?
O4 Zr1 O1 80.86(14) 19 8_655 ?
O4 Zr1 O1 142.57(10) . 8_655 ?
O1 Zr1 O1 74.7(2) 18_655 8_655 ?
O1 Zr1 O1 118.2(2) . 8_655 ?
O1 Zr1 O1 74.8(2) 19 8_655 ?
O4 Zr1 O3 66.85(10) 19 . ?
O4 Zr1 O3 66.85(10) . . ?
O1 Zr1 O3 142.65(10) 18_655 . ?
O1 Zr1 O3 81.80(14) . . ?
O1 Zr1 O3 81.80(14) 19 . ?
O1 Zr1 O3 142.65(10) 8_655 . ?
O4 Zr1 O3 66.85(10) 19 18_655 ?
O4 Zr1 O3 66.85(10) . 18_655 ?
O1 Zr1 O3 81.80(14) 18_655 18_655 ?
O1 Zr1 O3 142.65(10) . 18_655 ?
O1 Zr1 O3 142.65(10) 19 18_655 ?
O1 Zr1 O3 81.80(14) 8_655 18_655 ?
O3 Zr1 O3 101.1(3) . 18_655 ?
O4 Zr1 Zr2 33.79(6) 19 6 ?
O4 Zr1 Zr2 87.99(12) . 6 ?
O1 Zr1 Zr2 166.47(11) 18_655 6 ?
O1 Zr1 Zr2 111.16(10) . 6 ?
O1 Zr1 Zr2 75.30(10) 19 6 ?
O1 Zr1 Zr2 110.95(10) 8_655 6 ?
O3 Zr1 Zr2 33.55(5) . 6 ?
O3 Zr1 Zr2 86.80(11) 18_655 6 ?
O4 Zr1 Zr2 33.79(6) 19 13_655 ?
O4 Zr1 Zr2 87.99(12) . 13_655 ?
O1 Zr1 Zr2 111.16(10) 18_655 13_655 ?
O1 Zr1 Zr2 166.47(11) . 13_655 ?
O1 Zr1 Zr2 110.95(10) 19 13_655 ?
O1 Zr1 Zr2 75.30(10) 8_655 13_655 ?
O3 Zr1 Zr2 86.80(11) . 13_655 ?
O3 Zr1 Zr2 33.55(5) 18_655 13_655 ?
Zr2 Zr1 Zr2 60.46(3) 6 13_655 ?
O4 Zr1 Zr2 87.99(12) 19 . ?
O4 Zr1 Zr2 33.79(6) . . ?
O1 Zr1 Zr2 110.95(10) 18_655 . ?
O1 Zr1 Zr2 75.30(10) . . ?
O1 Zr1 Zr2 111.16(10) 19 . ?
O1 Zr1 Zr2 166.47(11) 8_655 . ?
O3 Zr1 Zr2 33.55(5) . . ?
O3 Zr1 Zr2 86.80(11) 18_655 . ?
Zr2 Zr1 Zr2 60.89(2) 6 . ?
Zr2 Zr1 Zr2 91.17(3) 13_655 . ?
O4 Zr1 Zr2 87.99(12) 19 18_655 ?
O4 Zr1 Zr2 33.79(6) . 18_655 ?
O1 Zr1 Zr2 75.30(10) 18_655 18_655 ?
O1 Zr1 Zr2 110.95(10) . 18_655 ?
O1 Zr1 Zr2 166.47(11) 19 18_655 ?
O1 Zr1 Zr2 111.16(10) 8_655 18_655 ?
O3 Zr1 Zr2 86.80(11) . 18_655 ?
O3 Zr1 Zr2 33.55(5) 18_655 18_655 ?
Zr2 Zr1 Zr2 91.17(3) 6 18_655 ?
Zr2 Zr1 Zr2 60.89(2) 13_655 18_655 ?
Zr2 Zr1 Zr2 60.46(3) . 18_655 ?
O3 Zr2 O3 63.03(19) 6 . ?
O3 Zr2 O4 101.06(19) 6 . ?
O3 Zr2 O4 67.77(16) . . ?
O3 Zr2 O4 67.77(16) 6 7_655 ?
O3 Zr2 O4 101.06(19) . 7_655 ?
O4 Zr2 O4 66.1(2) . 7_655 ?
O3 Zr2 O6 90.03(18) 6 . ?
O3 Zr2 O6 90.03(18) . . ?
O4 Zr2 O6 146.21(10) . . ?
O4 Zr2 O6 146.21(10) 7_655 . ?
O3 Zr2 O2 136.75(14) 6 . ?
O3 Zr2 O2 77.51(15) . . ?
O4 Zr2 O2 78.10(15) . . ?
O4 Zr2 O2 141.21(15) 7_655 . ?
O6 Zr2 O2 72.21(12) . . ?
O3 Zr2 O2 77.51(15) 6 20 ?
O3 Zr2 O2 136.75(14) . 20 ?
O4 Zr2 O2 141.21(15) . 20 ?
O4 Zr2 O2 78.10(15) 7_655 20 ?
O6 Zr2 O2 72.21(12) . 20 ?
O2 Zr2 O2 129.3(2) . 20 ?
O3 Zr2 O5 147.94(9) 6 . ?
O3 Zr2 O5 147.94(9) . . ?
O4 Zr2 O5 91.08(17) . . ?
O4 Zr2 O5 91.08(17) 7_655 . ?
O6 Zr2 O5 96.18(19) . . ?
O2 Zr2 O5 74.60(12) . . ?
O2 Zr2 O5 74.60(12) 20 . ?
O3 Zr2 Zr1 34.58(11) 6 13_655 ?
O3 Zr2 Zr1 84.74(12) . 13_655 ?
O4 Zr2 Zr1 86.06(12) . 13_655 ?
O4 Zr2 Zr1 33.68(11) 7_655 13_655 ?
O6 Zr2 Zr1 118.15(9) . 13_655 ?
O2 Zr2 Zr1 159.64(11) . 13_655 ?
O2 Zr2 Zr1 70.89(11) 20 13_655 ?
O5 Zr2 Zr1 118.85(8) . 13_655 ?
O3 Zr2 Zr1 84.74(12) 6 . ?
O3 Zr2 Zr1 34.58(11) . . ?
O4 Zr2 Zr1 33.68(11) . . ?
O4 Zr2 Zr1 86.06(12) 7_655 . ?
O6 Zr2 Zr1 118.15(9) . . ?
O2 Zr2 Zr1 70.89(11) . . ?
O2 Zr2 Zr1 159.64(11) 20 . ?
O5 Zr2 Zr1 118.85(8) . . ?
Zr1 Zr2 Zr1 88.83(3) 13_655 . ?
O3 Zr2 Zr2 87.00(13) 6 18_655 ?
O3 Zr2 Zr2 87.00(13) . 18_655 ?
O4 Zr2 Zr2 33.26(10) . 18_655 ?
O4 Zr2 Zr2 33.26(10) 7_655 18_655 ?
O6 Zr2 Zr2 176.51(14) . 18_655 ?
O2 Zr2 Zr2 108.85(11) . 18_655 ?
O2 Zr2 Zr2 108.85(11) 20 18_655 ?
O5 Zr2 Zr2 87.31(13) . 18_655 ?
Zr1 Zr2 Zr2 59.771(13) 13_655 18_655 ?
Zr1 Zr2 Zr2 59.771(13) . 18_655 ?
O3 Zr2 Zr2 31.69(9) 6 6 ?
O3 Zr2 Zr2 31.69(9) . 6 ?
O4 Zr2 Zr2 86.66(13) . 6 ?
O4 Zr2 Zr2 86.66(13) 7_655 6 ?
O6 Zr2 Zr2 86.51(14) . 6 ?
O2 Zr2 Zr2 106.32(11) . 6 ?
O2 Zr2 Zr2 106.32(11) 20 6 ?
O5 Zr2 Zr2 177.31(13) . 6 ?
Zr1 Zr2 Zr2 59.557(12) 13_655 6 ?
Zr1 Zr2 Zr2 59.557(12) . 6 ?
Zr2 Zr2 Zr2 90.0 18_655 6 ?
C8 N1 H1 120.3 . . ?
C1 O1 Zr1 129.7(4) . . ?
C1 O2 Zr2 133.2(4) . . ?
Zr2 O3 Zr2 116.62(19) 6 . ?
Zr2 O3 Zr1 111.87(14) 6 . ?
Zr2 O3 Zr1 111.87(14) . . ?
Zr1 O4 Zr2 112.53(14) . 18_655 ?
Zr1 O4 Zr2 112.53(14) . . ?
Zr2 O4 Zr2 113.5(2) 18_655 . ?
Zr2 O5 H5 108.7 . . ?
Zr2 O6 H6 109.0 . . ?
O2 C1 O1 130.6(6) . . ?
O2 C1 C2 113.4(6) . . ?
O1 C1 C2 115.9(7) . . ?
C7 C2 C3 118.2(5) . . ?
C7 C2 C1 124.3(6) . . ?
C3 C2 C1 117.4(6) . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 C9 124.9(7) . . ?
C4 C5 C9 114.9(7) . . ?
C5 C6 C7 121.3(6) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C2 121.9(6) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C9 C8 C9 117.0(8) . 17 ?
C9 C8 N1 121.5(4) . . ?
C9 C8 N1 121.5(4) 17 . ?
C10 C9 C8 118.1(6) . . ?
C10 C9 C5 119.6(6) . . ?
C8 C9 C5 122.3(6) . . ?
C11 C10 C9 124.7(6) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C10 115.9(7) 17 . ?
C10 C11 C11 121.9(4) 17 19_556 ?
C10 C11 C11 121.9(4) . 19_556 ?

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
O4 Zr1 Zr2 O3 -0.76(13) 19 . . 6 ?
O4 Zr1 Zr2 O3 -119.0(2) . . . 6 ?
O1 Zr1 Zr2 O3 -147.63(16) 18_655 . . 6 ?
O1 Zr1 Zr2 O3 145.41(16) . . . 6 ?
O1 Zr1 Zr2 O3 78.64(15) 19 . . 6 ?
O1 Zr1 Zr2 O3 -35.2(4) 8_655 . . 6 ?
O3 Zr1 Zr2 O3 48.02(19) . . . 6 ?
O3 Zr1 Zr2 O3 -67.68(15) 18_655 . . 6 ?
Zr2 Zr1 Zr2 O3 20.44(11) 6 . . 6 ?
Zr2 Zr1 Zr2 O3 -34.40(11) 13_655 . . 6 ?
Zr2 Zr1 Zr2 O3 -89.59(11) 18_655 . . 6 ?
O4 Zr1 Zr2 O3 -48.8(2) 19 . . . ?
O4 Zr1 Zr2 O3 -167.1(3) . . . . ?
O1 Zr1 Zr2 O3 164.3(2) 18_655 . . . ?
O1 Zr1 Zr2 O3 97.4(2) . . . . ?
O1 Zr1 Zr2 O3 30.6(2) 19 . . . ?
O1 Zr1 Zr2 O3 -83.2(5) 8_655 . . . ?
O3 Zr1 Zr2 O3 -115.7(3) 18_655 . . . ?
Zr2 Zr1 Zr2 O3 -27.6(2) 6 . . . ?
Zr2 Zr1 Zr2 O3 -82.4(2) 13_655 . . . ?
Zr2 Zr1 Zr2 O3 -137.6(2) 18_655 . . . ?
O4 Zr1 Zr2 O4 118.3(3) 19 . . . ?
O1 Zr1 Zr2 O4 -28.6(2) 18_655 . . . ?
O1 Zr1 Zr2 O4 -95.5(2) . . . . ?
O1 Zr1 Zr2 O4 -162.3(2) 19 . . . ?
O1 Zr1 Zr2 O4 83.9(5) 8_655 . . . ?
O3 Zr1 Zr2 O4 167.1(3) . . . . ?
O3 Zr1 Zr2 O4 51.4(2) 18_655 . . . ?
Zr2 Zr1 Zr2 O4 139.5(2) 6 . . . ?
Zr2 Zr1 Zr2 O4 84.6(2) 13_655 . . . ?
Zr2 Zr1 Zr2 O4 29.5(2) 18_655 . . . ?
O4 Zr1 Zr2 O4 67.25(15) 19 . . 7_655 ?
O4 Zr1 Zr2 O4 -51.0(2) . . . 7_655 ?
O1 Zr1 Zr2 O4 -79.63(16) 18_655 . . 7_655 ?
O1 Zr1 Zr2 O4 -146.58(16) . . . 7_655 ?
O1 Zr1 Zr2 O4 146.65(16) 19 . . 7_655 ?
O1 Zr1 Zr2 O4 32.8(4) 8_655 . . 7_655 ?
O3 Zr1 Zr2 O4 116.0(2) . . . 7_655 ?
O3 Zr1 Zr2 O4 0.33(13) 18_655 . . 7_655 ?
Zr2 Zr1 Zr2 O4 88.44(12) 6 . . 7_655 ?
Zr2 Zr1 Zr2 O4 33.60(11) 13_655 . . 7_655 ?
Zr2 Zr1 Zr2 O4 -21.58(12) 18_655 . . 7_655 ?
O4 Zr1 Zr2 O6 -87.97(15) 19 . . . ?
O4 Zr1 Zr2 O6 153.7(3) . . . . ?
O1 Zr1 Zr2 O6 125.16(17) 18_655 . . . ?
O1 Zr1 Zr2 O6 58.20(16) . . . . ?
O1 Zr1 Zr2 O6 -8.57(17) 19 . . . ?
O1 Zr1 Zr2 O6 -122.4(4) 8_655 . . . ?
O3 Zr1 Zr2 O6 -39.2(2) . . . . ?
O3 Zr1 Zr2 O6 -154.89(14) 18_655 . . . ?
Zr2 Zr1 Zr2 O6 -66.77(13) 6 . . . ?
Zr2 Zr1 Zr2 O6 -121.61(13) 13_655 . . . ?
Zr2 Zr1 Zr2 O6 -176.80(13) 18_655 . . . ?
O4 Zr1 Zr2 O2 -144.47(13) 19 . . . ?
O4 Zr1 Zr2 O2 97.3(2) . . . . ?
O1 Zr1 Zr2 O2 68.66(15) 18_655 . . . ?
O1 Zr1 Zr2 O2 1.70(16) . . . . ?
O1 Zr1 Zr2 O2 -65.07(15) 19 . . . ?
O3 Zr1 Zr2 O2 -95.7(2) . . . . ?
O3 Zr1 Zr2 O2 148.61(13) 18_655 . . . ?
Zr2 Zr1 Zr2 O2 -123.27(11) 6 . . . ?
Zr2 Zr1 Zr2 O2 -178.11(11) 13_655 . . . ?
Zr2 Zr1 Zr2 O2 126.70(11) 18_655 . . . ?
O4 Zr1 Zr2 O2 28.5(3) 19 . . 20 ?
O4 Zr1 Zr2 O2 -89.8(4) . . . 20 ?
O1 Zr1 Zr2 O2 -118.4(3) 18_655 . . 20 ?
O1 Zr1 Zr2 O2 174.7(3) . . . 20 ?
O1 Zr1 Zr2 O2 107.9(3) 19 . . 20 ?
O1 Zr1 Zr2 O2 -5.9(5) 8_655 . . 20 ?
O3 Zr1 Zr2 O2 77.3(4) . . . 20 ?
O3 Zr1 Zr2 O2 -38.4(3) 18_655 . . 20 ?
Zr2 Zr1 Zr2 O2 49.7(3) 6 . . 20 ?
Zr2 Zr1 Zr2 O2 -5.1(3) 13_655 . . 20 ?
Zr2 Zr1 Zr2 O2 -60.3(3) 18_655 . . 20 ?
O4 Zr1 Zr2 O5 156.31(13) 19 . . . ?
O4 Zr1 Zr2 O5 38.0(2) . . . . ?
O1 Zr1 Zr2 O5 9.44(16) 18_655 . . . ?
O1 Zr1 Zr2 O5 -57.52(16) . . . . ?
O1 Zr1 Zr2 O5 -124.29(16) 19 . . . ?
O1 Zr1 Zr2 O5 121.9(4) 8_655 . . . ?
O3 Zr1 Zr2 O5 -154.9(2) . . . . ?
O3 Zr1 Zr2 O5 89.39(13) 18_655 . . . ?
Zr2 Zr1 Zr2 O5 177.51(12) 6 . . . ?
Zr2 Zr1 Zr2 O5 122.67(12) 13_655 . . . ?
Zr2 Zr1 Zr2 O5 67.48(12) 18_655 . . . ?
O4 Zr1 Zr2 Zr1 33.65(7) 19 . . 13_655 ?
O4 Zr1 Zr2 Zr1 -84.6(2) . . . 13_655 ?
O1 Zr1 Zr2 Zr1 -113.23(11) 18_655 . . 13_655 ?
O1 Zr1 Zr2 Zr1 179.81(10) . . . 13_655 ?
O1 Zr1 Zr2 Zr1 113.04(11) 19 . . 13_655 ?
O1 Zr1 Zr2 Zr1 -0.8(4) 8_655 . . 13_655 ?
O3 Zr1 Zr2 Zr1 82.4(2) . . . 13_655 ?
O3 Zr1 Zr2 Zr1 -33.27(6) 18_655 . . 13_655 ?
Zr2 Zr1 Zr2 Zr1 54.842(17) 6 . . 13_655 ?
Zr2 Zr1 Zr2 Zr1 0.0 13_655 . . 13_655 ?
Zr2 Zr1 Zr2 Zr1 -55.185(16) 18_655 . . 13_655 ?
O4 Zr1 Zr2 Zr2 88.83(7) 19 . . 18_655 ?
O4 Zr1 Zr2 Zr2 -29.5(2) . . . 18_655 ?
O1 Zr1 Zr2 Zr2 -58.04(11) 18_655 . . 18_655 ?
O1 Zr1 Zr2 Zr2 -125.00(10) . . . 18_655 ?
O1 Zr1 Zr2 Zr2 168.23(11) 19 . . 18_655 ?
O1 Zr1 Zr2 Zr2 54.4(4) 8_655 . . 18_655 ?
O3 Zr1 Zr2 Zr2 137.6(2) . . . 18_655 ?
O3 Zr1 Zr2 Zr2 21.91(6) 18_655 . . 18_655 ?
Zr2 Zr1 Zr2 Zr2 110.026(13) 6 . . 18_655 ?
Zr2 Zr1 Zr2 Zr2 55.185(16) 13_655 . . 18_655 ?
O4 Zr1 Zr2 Zr2 -21.20(7) 19 . . 6 ?
O4 Zr1 Zr2 Zr2 -139.5(2) . . . 6 ?
O1 Zr1 Zr2 Zr2 -168.07(11) 18_655 . . 6 ?
O1 Zr1 Zr2 Zr2 124.97(10) . . . 6 ?
O1 Zr1 Zr2 Zr2 58.20(11) 19 . . 6 ?
O1 Zr1 Zr2 Zr2 -55.6(4) 8_655 . . 6 ?
O3 Zr1 Zr2 Zr2 27.6(2) . . . 6 ?
O3 Zr1 Zr2 Zr2 -88.12(7) 18_655 . . 6 ?
Zr2 Zr1 Zr2 Zr2 -54.842(17) 13_655 . . 6 ?
Zr2 Zr1 Zr2 Zr2 -110.026(13) 18_655 . . 6 ?
O4 Zr1 O1 C1 61.5(6) 19 . . . ?
O4 Zr1 O1 C1 -38.9(5) . . . . ?
O1 Zr1 O1 C1 -121.8(5) 18_655 . . . ?
O1 Zr1 O1 C1 112.5(5) 19 . . . ?
O1 Zr1 O1 C1 175.4(6) 8_655 . . . ?
O3 Zr1 O1 C1 28.8(5) . . . . ?
O3 Zr1 O1 C1 -68.7(6) 18_655 . . . ?
Zr2 Zr1 O1 C1 45.4(6) 6 . . . ?
Zr2 Zr1 O1 C1 -4.0(9) 13_655 . . . ?
Zr2 Zr1 O1 C1 -4.8(5) . . . . ?
Zr2 Zr1 O1 C1 -54.5(6) 18_655 . . . ?
O3 Zr2 O2 C1 -59.2(7) 6 . . . ?
O3 Zr2 O2 C1 -35.2(6) . . . . ?
O4 Zr2 O2 C1 34.4(6) . . . . ?
O4 Zr2 O2 C1 57.0(7) 7_655 . . . ?
O6 Zr2 O2 C1 -129.3(7) . . . . ?
O2 Zr2 O2 C1 -176.7(5) 20 . . . ?
O5 Zr2 O2 C1 128.8(6) . . . . ?
Zr1 Zr2 O2 C1 -5.3(9) 13_655 . . . ?
Zr1 Zr2 O2 C1 0.2(6) . . . . ?
Zr2 Zr2 O2 C1 47.2(6) 18_655 . . . ?
Zr2 Zr2 O2 C1 -48.5(6) 6 . . . ?
O3 Zr2 O3 Zr2 6.7(3) 6 . . 6 ?
O4 Zr2 O3 Zr2 122.8(3) . . . 6 ?
O4 Zr2 O3 Zr2 64.6(2) 7_655 . . 6 ?
O6 Zr2 O3 Zr2 -83.3(2) . . . 6 ?
O2 Zr2 O3 Zr2 -155.1(3) . . . 6 ?
O2 Zr2 O3 Zr2 -19.8(4) 20 . . 6 ?
O5 Zr2 O3 Zr2 175.0(2) . . . 6 ?
Zr1 Zr2 O3 Zr2 35.0(2) 13_655 . . 6 ?
Zr1 Zr2 O3 Zr2 130.6(4) . . . 6 ?
Zr2 Zr2 O3 Zr2 94.9(2) 18_655 . . 6 ?
O3 Zr2 O3 Zr1 -123.85(12) 6 . . . ?
O4 Zr2 O3 Zr1 -7.71(18) . . . . ?
O4 Zr2 O3 Zr1 -66.0(2) 7_655 . . . ?
O6 Zr2 O3 Zr1 146.14(19) . . . . ?
O2 Zr2 O3 Zr1 74.38(19) . . . . ?
O2 Zr2 O3 Zr1 -150.31(17) 20 . . . ?
O5 Zr2 O3 Zr1 44.4(4) . . . . ?
Zr1 Zr2 O3 Zr1 -95.59(18) 13_655 . . . ?
Zr2 Zr2 O3 Zr1 -35.69(17) 18_655 . . . ?
Zr2 Zr2 O3 Zr1 -130.6(4) 6 . . . ?
O4 Zr1 O3 Zr2 -7.78(18) 19 . . 6 ?
O4 Zr1 O3 Zr2 -125.2(2) . . . 6 ?
O1 Zr1 O3 Zr2 -157.49(18) 18_655 . . 6 ?
O1 Zr1 O3 Zr2 151.3(2) . . . 6 ?
O1 Zr1 O3 Zr2 75.73(19) 19 . . 6 ?
O1 Zr1 O3 Zr2 24.5(4) 8_655 . . 6 ?
O3 Zr1 O3 Zr2 -66.47(17) 18_655 . . 6 ?
Zr2 Zr1 O3 Zr2 -35.98(17) 13_655 . . 6 ?
Zr2 Zr1 O3 Zr2 -132.9(3) . . . 6 ?
Zr2 Zr1 O3 Zr2 -96.97(18) 18_655 . . 6 ?
O4 Zr1 O3 Zr2 125.2(2) 19 . . . ?
O4 Zr1 O3 Zr2 7.78(18) . . . . ?
O1 Zr1 O3 Zr2 -24.5(4) 18_655 . . . ?
O1 Zr1 O3 Zr2 -75.73(19) . . . . ?
O1 Zr1 O3 Zr2 -151.3(2) 19 . . . ?
O1 Zr1 O3 Zr2 157.49(18) 8_655 . . . ?
O3 Zr1 O3 Zr2 66.47(17) 18_655 . . . ?
Zr2 Zr1 O3 Zr2 132.9(3) 6 . . . ?
Zr2 Zr1 O3 Zr2 96.97(18) 13_655 . . . ?
Zr2 Zr1 O3 Zr2 35.98(17) 18_655 . . . ?
O4 Zr1 O4 Zr2 64.86(18) 19 . . 18_655 ?
O1 Zr1 O4 Zr2 -77.2(2) 18_655 . . 18_655 ?
O1 Zr1 O4 Zr2 -153.1(2) . . . 18_655 ?
O1 Zr1 O4 Zr2 157.50(17) 19 . . 18_655 ?
O1 Zr1 O4 Zr2 -27.8(4) 8_655 . . 18_655 ?
O3 Zr1 O4 Zr2 122.0(2) . . . 18_655 ?
O3 Zr1 O4 Zr2 7.74(18) 18_655 . . 18_655 ?
Zr2 Zr1 O4 Zr2 95.11(18) 6 . . 18_655 ?
Zr2 Zr1 O4 Zr2 34.61(18) 13_655 . . 18_655 ?
Zr2 Zr1 O4 Zr2 129.7(4) . . . 18_655 ?
O4 Zr1 O4 Zr2 -64.86(18) 19 . . . ?
O1 Zr1 O4 Zr2 153.1(2) 18_655 . . . ?
O1 Zr1 O4 Zr2 77.2(2) . . . . ?
O1 Zr1 O4 Zr2 27.8(4) 19 . . . ?
O1 Zr1 O4 Zr2 -157.50(17) 8_655 . . . ?
O3 Zr1 O4 Zr2 -7.74(18) . . . . ?
O3 Zr1 O4 Zr2 -122.0(2) 18_655 . . . ?
Zr2 Zr1 O4 Zr2 -34.61(18) 6 . . . ?
Zr2 Zr1 O4 Zr2 -95.11(18) 13_655 . . . ?
Zr2 Zr1 O4 Zr2 -129.7(4) 18_655 . . . ?
O3 Zr2 O4 Zr1 62.5(2) 6 . . . ?
O3 Zr2 O4 Zr1 7.89(19) . . . . ?
O4 Zr2 O4 Zr1 121.96(14) 7_655 . . . ?
O6 Zr2 O4 Zr1 -44.5(4) . . . . ?
O2 Zr2 O4 Zr1 -73.3(2) . . . . ?
O2 Zr2 O4 Zr1 146.27(19) 20 . . . ?
O5 Zr2 O4 Zr1 -147.34(19) . . . . ?
Zr1 Zr2 O4 Zr1 93.82(18) 13_655 . . . ?
Zr2 Zr2 O4 Zr1 129.2(4) 18_655 . . . ?
Zr2 Zr2 O4 Zr1 34.13(17) 6 . . . ?
O3 Zr2 O4 Zr2 -66.7(2) 6 . . 18_655 ?
O3 Zr2 O4 Zr2 -121.3(3) . . . 18_655 ?
O4 Zr2 O4 Zr2 -7.3(3) 7_655 . . 18_655 ?
O6 Zr2 O4 Zr2 -173.8(3) . . . 18_655 ?
O2 Zr2 O4 Zr2 157.4(2) . . . 18_655 ?
O2 Zr2 O4 Zr2 17.0(4) 20 . . 18_655 ?
O5 Zr2 O4 Zr2 83.4(2) . . . 18_655 ?
Zr1 Zr2 O4 Zr2 -35.41(19) 13_655 . . 18_655 ?
Zr1 Zr2 O4 Zr2 -129.2(4) . . . 18_655 ?
Zr2 Zr2 O4 Zr2 -95.1(2) 6 . . 18_655 ?
Zr2 O2 C1 O1 -4.1(12) . . . . ?
Zr2 O2 C1 C2 -179.2(4) . . . . ?
Zr1 O1 C1 O2 7.3(12) . . . . ?
Zr1 O1 C1 C2 -177.7(3) . . . . ?
O2 C1 C2 C7 -1.2(10) . . . . ?
O1 C1 C2 C7 -177.1(6) . . . . ?
O2 C1 C2 C3 176.5(6) . . . . ?
O1 C1 C2 C3 0.6(9) . . . . ?
C7 C2 C3 C4 -9.0(10) . . . . ?
C1 C2 C3 C4 173.1(6) . . . . ?
C2 C3 C4 C5 7.3(11) . . . . ?
C3 C4 C5 C6 -2.9(12) . . . . ?
C3 C4 C5 C9 172.1(6) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C9 C5 C6 C7 -174.3(6) . . . . ?
C5 C6 C7 C2 -2.2(11) . . . . ?
C3 C2 C7 C6 6.7(10) . . . . ?
C1 C2 C7 C6 -175.5(6) . . . . ?
C9 C8 C9 C10 6.8(17) 17 . . . ?
N1 C8 C9 C10 -171.9(8) . . . . ?
C9 C8 C9 C5 -174.5(6) 17 . . . ?
N1 C8 C9 C5 6.9(16) . . . . ?
C6 C5 C9 C10 55.2(12) . . . . ?
C4 C5 C9 C10 -119.5(8) . . . . ?
C6 C5 C9 C8 -123.5(10) . . . . ?
C4 C5 C9 C8 61.8(12) . . . . ?
C8 C9 C10 C11 3.3(14) . . . . ?
C5 C9 C10 C11 -175.5(8) . . . . ?
C9 C10 C11 C10 -12.9(15) . . . 17 ?
C9 C10 C11 C11 174.0(6) . . . 19_556 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.011 -0.008 -0.038 17618.9 1403.5
_platon_squeeze_details          
; 
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.079
