# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_BUTCHROMATE
_database_code_depnum_ccdc_archive 'CCDC 2204055'
loop_
_audit_author_name
_audit_author_address
'EMMANOUIL MANOS'
;University of Ioannina, Department of Chemistry
Greece
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H12 Cr0.50 N O9 Zr1.50), 4(O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C24 H24 Cr N2 O22 Zr3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1018.11
_chemical_compound_source        'see text'

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'
Cr Cr 0.3209 0.6236 ' 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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,-y,-z
6 y,-x,-z
7 x,y,-z
8 -y,x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,1/2+x,1/2+z
11 1/2-x,1/2-y,1/2+z
12 1/2+y,1/2-x,1/2+z
13 1/2-x,1/2-y,1/2-z
14 1/2+y,1/2-x,1/2-z
15 1/2+x,1/2+y,1/2-z
16 1/2-y,1/2+x,1/2-z

_cell_length_a                   14.65(2)
_cell_length_b                   14.65(2)
_cell_length_c                   20.72(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4447(14)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    8.222
_exptl_crystal_density_meas_temp ?


_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr32 Zr Uiso 0.11970 0.11970 0.00000 1.000 0.0258 . . . .
Zr33 Zr Uiso 0.00000 0.00000 0.11910 1.000 0.0001 . . . .
Cr1 Cr Uiso 0.29910 0.00520 0.07420 0.250 0.0072 . . . .
O1 O Uiso 0.00000 0.11220 0.05570 1.000 0.0500 . . . .
O2 O Uiso 0.17030 0.17030 0.09470 1.000 0.0001 . . . .
O3 O Uiso 0.09520 0.09520 0.16930 1.000 0.0500 . . . .
O25 O Uiso 0.40070 -0.00090 0.10340 0.250 0.0120 . . . .
O27 O Uiso 0.22370 -0.00170 0.13060 0.250 0.0125 . . . .
O28 O Uiso 0.26440 0.09230 0.03350 0.500 0.0132 . . . .
N9 N Uiso 0.12980 0.11040 0.28310 0.500 0.0500 . . . .
C4 C Uiso 0.15370 0.15370 0.15280 1.000 0.0500 . . . .
C5 C Uiso 0.20250 0.20250 0.20040 1.000 0.0500 . . . .
C6 C Uiso 0.26720 0.26720 0.18300 1.000 0.0022 . . . .
C8 C Uiso 0.18550 0.18550 0.26470 1.000 0.0066 . . . .
C11 C Uiso 0.03880 0.13320 0.30910 0.500 0.0500 . . . .
C14 C Uiso 0.01400 0.23180 0.29680 0.500 0.0500 . . . .
C17 C Uiso -0.07030 0.25890 0.33660 0.500 0.0500 . . . .
C20 C Uiso -0.06730 0.35340 0.36900 0.500 0.0500 . . . .
O26 O Uiso 0.07960 0.26030 0.03290 0.500 0.0124 . . . .
O29 O Uiso 0.43350 0.04300 0.18750 1.000 0.0500 . . . .
H7 H Uiso 0.27990 0.27990 0.14010 1.000 0.0026 . . . .
H10 H Uiso 0.12160 0.07510 0.24830 0.500 0.0500 . . . .
H12 H Uiso -0.00670 0.09390 0.28860 0.500 0.0500 . . . .
H13 H Uiso 0.03890 0.12230 0.35550 0.500 0.0500 . . . .
H15 H Uiso 0.06540 0.27090 0.30870 0.500 0.0500 . . . .
H16 H Uiso 0.00040 0.23990 0.25100 0.500 0.0500 . . . .
H18 H Uiso -0.12330 0.25780 0.30780 0.500 0.0500 . . . .
H19 H Uiso -0.07810 0.21310 0.37040 0.500 0.0500 . . . .
H21 H Uiso -0.01640 0.35580 0.39860 0.500 0.0500 . . . .
H22 H Uiso -0.12360 0.36360 0.39240 0.500 0.0500 . . . .
H23 H Uiso -0.06010 0.40020 0.33650 0.500 0.0500 . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr32 O1 2.102(3) . . yes
Zr32 O2 2.225(3) . . yes
Zr32 O28 2.266(3) . . yes
Zr32 O1 2.102(3) . 4_555 yes
Zr32 O1 2.102(3) . 6_555 yes
Zr32 O1 2.102(3) . 7_555 yes
Zr32 O2 2.225(3) . 7_555 yes
Zr32 O28 2.266(3) . 7_555 yes
Zr33 O1 2.104(3) . . yes
Zr33 O3 2.230(3) . . yes
Zr33 O1 2.104(3) . 2_555 yes
Zr33 O3 2.230(3) . 2_555 yes
Zr33 O1 2.104(3) . 3_555 yes
Zr33 O3 2.230(3) . 3_555 yes
Zr33 O1 2.104(3) . 4_555 yes
Zr33 O3 2.230(3) . 4_555 yes
Cr1 O28 1.612(2) . . yes
Cr1 O25 1.609(2) . . yes
Cr1 O27 1.611(2) . . yes
O2 C4 1.2520(18) . . yes
O3 C4 1.2593(18) . . yes
N9 C8 1.422(2) . . yes
N9 C11 1.476(2) . . yes
C4 C5 1.412(2) . . no
C5 C6 1.388(2) . . no
C5 C8 1.378(2) . . no
C6 C8 1.461(2) . 13_555 no
N9 H10 0.9000 . . no
C11 C14 1.511(2) . . no
C14 C17 1.537(2) . . no
C17 C20 1.539(2) . . no
C6 H7 0.9300 . . no
C11 H12 0.9800 . . no
C11 H13 0.9700 . . no
C14 H15 0.9800 . . no
C14 H16 0.9800 . . no
C17 H18 0.9800 . . no
C17 H19 0.9800 . . no
C20 H21 0.9700 . . no
C20 H22 0.9700 . . no
C20 H23 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr32 O2 79.11(9) . . . yes
O1 Zr32 O28 127.07(8) . . . yes
O1 Zr32 O1 67.13(4) . . 4_555 yes
O1 Zr32 O1 102.37(5) . . 6_555 yes
O1 Zr32 O1 66.60(10) . . 7_555 yes
O1 Zr32 O2 141.22(2) . . 7_555 yes
O1 Zr32 O28 159.90(2) . . 7_555 yes
O2 Zr32 O28 58.48(2) . . . yes
O1 Zr32 O2 79.11(9) 4_555 . . yes
O1 Zr32 O2 141.22(2) 6_555 . . yes
O1 Zr32 O2 141.22(2) 7_555 . . yes
O2 Zr32 O2 123.77(8) . . 7_555 yes
O2 Zr32 O28 91.00(7) . . 7_555 yes
O1 Zr32 O28 74.51(3) 4_555 . . yes
O1 Zr32 O28 93.97(4) 6_555 . . yes
O1 Zr32 O28 159.90(2) 7_555 . . yes
O2 Zr32 O28 91.00(7) 7_555 . . yes
O28 Zr32 O28 35.67(7) . . 7_555 yes
O1 Zr32 O1 66.60(10) 4_555 . 6_555 yes
O1 Zr32 O1 102.37(5) 4_555 . 7_555 yes
O1 Zr32 O2 141.22(2) 4_555 . 7_555 yes
O1 Zr32 O28 93.97(4) 4_555 . 7_555 yes
O1 Zr32 O1 67.13(4) 6_555 . 7_555 yes
O1 Zr32 O2 79.11(9) 6_555 . 7_555 yes
O1 Zr32 O28 74.51(3) 6_555 . 7_555 yes
O1 Zr32 O2 79.11(9) 7_555 . 7_555 yes
O1 Zr32 O28 127.07(8) 7_555 . 7_555 yes
O2 Zr32 O28 58.48(2) 7_555 . 7_555 yes
O1 Zr33 O3 78.62(9) . . . yes
O1 Zr33 O1 67.06(5) . . 2_555 yes
O1 Zr33 O3 78.62(9) . . 2_555 yes
O1 Zr33 O1 102.74(11) . . 3_555 yes
O1 Zr33 O3 141.24(5) . . 3_555 yes
O1 Zr33 O1 67.06(5) . . 4_555 yes
O1 Zr33 O3 141.24(5) . . 4_555 yes
O1 Zr33 O3 141.24(5) 2_555 . . yes
O3 Zr33 O3 77.43(10) . . 2_555 yes
O1 Zr33 O3 141.24(5) 3_555 . . yes
O3 Zr33 O3 124.39(8) . . 3_555 yes
O1 Zr33 O3 78.62(9) 4_555 . . yes
O3 Zr33 O3 77.43(10) . . 4_555 yes
O1 Zr33 O3 78.62(9) 2_555 . 2_555 yes
O1 Zr33 O1 67.06(5) 2_555 . 3_555 yes
O1 Zr33 O3 78.62(9) 2_555 . 3_555 yes
O1 Zr33 O1 102.74(11) 2_555 . 4_555 yes
O1 Zr33 O3 141.24(5) 2_555 . 4_555 yes
O1 Zr33 O3 141.24(5) 3_555 . 2_555 yes
O3 Zr33 O3 77.43(10) 2_555 . 3_555 yes
O1 Zr33 O3 141.24(5) 4_555 . 2_555 yes
O3 Zr33 O3 124.39(8) 2_555 . 4_555 yes
O1 Zr33 O3 78.62(9) 3_555 . 3_555 yes
O1 Zr33 O1 67.06(5) 3_555 . 4_555 yes
O1 Zr33 O3 78.62(9) 3_555 . 4_555 yes
O1 Zr33 O3 141.24(5) 4_555 . 3_555 yes
O3 Zr33 O3 77.43(10) 3_555 . 4_555 yes
O1 Zr33 O3 78.62(9) 4_555 . 4_555 yes
O25 Cr1 O27 110.97(10) . . . yes
Zr32 O1 Zr33 112.56(5) . . . yes
Zr32 O1 Zr32 113.06(10) . . 2_555 yes
Zr32 O1 Zr33 112.56(5) 2_555 . . yes
Zr32 O2 C4 135.94(7) . . . yes
Zr33 O3 C4 136.44(7) . . . yes
Zr32 O28 Cr1 126.55(2) . . . yes
Zr32 O28 Cr1 90.39(5) . . 7_555 yes
C8 N9 C11 116.17(7) . . . yes
O2 C4 O3 121.70(1) . . . yes
O2 C4 C5 118.35(8) . . . yes
O3 C4 C5 119.96(8) . . . yes
C4 C5 C6 120.66(7) . . . no
C4 C5 C8 119.48(7) . . . no
C6 C5 C8 119.86(1) . . . no
C5 C6 C8 117.07(7) . . 13_555 no
N9 C8 C5 120.19(1) . . . yes
N9 C8 C6 116.12(7) . . 13_555 yes
C5 C8 C6 123.07(7) . . 13_555 no
C8 N9 H10 108.00 . . . no
C11 N9 H10 108.00 . . . no
N9 C11 C14 111.83(2) . . . yes
C11 C14 C17 110.46(3) . . . no
C14 C17 C20 116.32(4) . . . no
C5 C6 H7 122.00 . . . no
C8 C6 H7 121.00 13_555 . . no
N9 C11 H12 109.00 . . . no
N9 C11 H13 109.00 . . . no
C14 C11 H12 109.00 . . . no
C14 C11 H13 109.00 . . . no
H12 C11 H13 109.00 . . . no
C11 C14 H15 109.00 . . . no
C11 C14 H16 109.00 . . . no
C17 C14 H15 109.00 . . . no
C17 C14 H16 109.00 . . . no
H15 C14 H16 109.00 . . . no
C14 C17 H18 108.00 . . . no
C14 C17 H19 108.00 . . . no
C20 C17 H18 108.00 . . . no
C20 C17 H19 108.00 . . . no
H18 C17 H19 109.00 . . . no
C17 C20 H21 109.00 . . . no
C17 C20 H22 109.00 . . . no
C17 C20 H23 110.00 . . . no
H21 C20 H22 110.00 . . . no
H21 C20 H23 109.00 . . . no
H22 C20 H23 109.00 . . . no

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 Zr32 O1 Zr33 -76.10 . . . . no
O28 Zr32 O1 Zr33 -40.44 . . . . no
O1 Zr32 O1 Zr33 6.57 4_555 . . . no
O1 Zr32 O1 Zr33 64.31 6_555 . . . no
O1 Zr32 O1 Zr33 122.41 7_555 . . . no
O2 Zr32 O1 Zr33 152.26 7_555 . . . no
O28 Zr32 O1 Zr33 -14.38 7_555 . . . no
O2 Zr32 O1 Zr32 154.98 . . . 2_555 no
O28 Zr32 O1 Zr32 -169.36 . . . 2_555 no
O28 Zr32 O2 C4 -128.12 7_555 . . . no
O1 Zr32 O2 C4 34.27 . . . . no
O28 Zr32 O2 C4 -112.67 . . . . no
O1 Zr32 O2 C4 -34.27 4_555 . . . no
O1 Zr32 O2 C4 -61.99 6_555 . . . no
O1 Zr32 O2 C4 61.99 7_555 . . . no
O2 Zr32 O2 C4 180.00 7_555 . . . no
O3 Zr33 O1 Zr32 75.76 . . . . no
O1 Zr33 O1 Zr32 -122.62 2_555 . . . no
O3 Zr33 O1 Zr32 155.05 2_555 . . . no
O1 Zr33 O1 Zr32 -64.59 3_555 . . . no
O3 Zr33 O1 Zr32 -152.20 3_555 . . . no
O1 Zr33 O1 Zr32 -6.57 4_555 . . . no
O3 Zr33 O1 Zr32 23.02 4_555 . . . no
O3 Zr33 O1 Zr32 -155.05 . . . 2_555 no
O1 Zr33 O3 C4 -34.30 . . . . no
O1 Zr33 O3 C4 -61.93 2_555 . . . no
O3 Zr33 O3 C4 -115.01 2_555 . . . no
O1 Zr33 O3 C4 61.93 3_555 . . . no
O3 Zr33 O3 C4 180.00 3_555 . . . no
O1 Zr33 O3 C4 34.30 4_555 . . . no
O3 Zr33 O3 C4 115.01 4_555 . . . no
Zr32 O2 C4 O3 0.00 . . . . no
Zr32 O2 C4 C5 180.00 . . . . no
Zr33 O3 C4 O2 0.02 . . . . no
Zr33 O3 C4 C5 180.00 . . . . no
C8 N9 C11 C14 13.25 . . . . no
C11 N9 C8 C5 -109.06 . . . . no
C11 N9 C8 C6 79.72 . . . 13_555 no
O2 C4 C5 C8 179.98 . . . . no
O2 C4 C5 C6 0.02 . . . . no
O3 C4 C5 C6 180.00 . . . . no
O3 C4 C5 C8 0.00 . . . . no
C4 C5 C6 C8 180.00 . . . 13_555 no
C6 C5 C8 N9 -170.59 . . . . no
C6 C5 C8 C6 0.02 . . . 13_555 no
C4 C5 C8 N9 9.41 . . . . no
C4 C5 C8 C6 179.98 . . . 13_555 no
C8 C5 C6 C8 0.00 . . . 13_555 no
C5 C6 C8 N9 -170.94 . . 13_555 13_555 no
C5 C6 C8 C5 0.00 . . 13_555 13_555 no
N9 C11 C14 C17 -167.72 . . . . no
C11 C14 C17 C20 138.03 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N9 H10 O3 0.9000 1.7100 2.422(4) 135.00 . yes
C11 H12 N9 0.9800 1.6100 2.252(3) 119.00 2_555 yes
C20 H22 O26 0.9700 2.4500 3.387(5) 164.00 14_455 yes
C20 H23 O29 0.9700 2.0900 2.742(4) 123.00 13_555 yes
C20 H23 O29 0.9700 2.1500 3.014(4) 148.00 15_455 yes
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUTReO4
_database_code_depnum_ccdc_archive 'CCDC 2204057'
loop_
_audit_author_name
_audit_author_address
'EMMANOUIL MANOS'
;University of Ioannina, Department of Chemistry
Greece
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 N2 O22 Re2 Zr3, 4(O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C24 H26 N2 O26 Re2 Zr3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1404.55
_chemical_compound_source        'see text'

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'
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'
Re Re -1.0185 7.2310 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_symmetry_Int_Tables_number      82

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 1/2+x,1/2+y,1/2+z
6 1/2+y,1/2-x,1/2-z
7 1/2-x,1/2-y,1/2+z
8 1/2-y,1/2+x,1/2-z

_cell_length_a                   14.675(6)
_cell_length_b                   14.675(6)
_cell_length_c                   20.768(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4473(4)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    16.609
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re35 Re Uiso 0.37870 0.10410 -0.01360 0.500 0.0800 . . . .
Re40 Re Uiso 0.36860 -0.12900 -0.03070 0.500 0.0800 . . . .
Zr33 Zr Uiso 0.11950 0.11950 0.00000 1.000 0.0258 . . . .
Zr46 Zr Uiso 0.00000 0.00000 0.11950 1.000 0.0001 . . . .
O1 O Uiso 0.00000 0.11190 0.05590 1.000 0.0500 . . . .
O2 O Uiso 0.16990 0.16990 0.09500 1.000 0.0001 . . . .
O3 O Uiso 0.09500 0.09500 0.16980 1.000 0.0500 . . . .
O24 O Uiso 0.00000 0.11300 -0.05590 1.000 0.0500 . . . .
O25 O Uiso 0.16990 0.17110 -0.09500 1.000 0.0001 . . . .
O26 O Uiso 0.09500 0.09610 -0.16980 1.000 0.0500 . . . .
O34 O Uiso 0.42030 0.18700 0.03740 0.500 0.1000 . . . .
O36 O Uiso 0.43320 0.00130 0.00240 0.500 0.1000 . . . .
O37 O Uiso 0.39940 0.13460 -0.09240 0.500 0.1000 . . . .
O38 O Uiso 0.26490 0.09200 -0.00330 1.000 0.1000 . . . .
O39 O Uiso 0.40390 -0.20750 0.02560 0.500 0.1000 . . . .
O41 O Uiso 0.44540 -0.04020 -0.03400 0.500 0.1000 . . . .
O42 O Uiso 0.08970 0.26430 0.00920 1.000 0.1000 . . . .
O43 O Uiso 0.36250 -0.18150 -0.10590 0.500 0.1000 . . . .
N9 N Uiso 0.12940 0.11010 0.28400 1.000 0.0500 . . . .
C4 C Uiso 0.15320 0.15320 0.15320 1.000 0.0500 . . . .
C5 C Uiso 0.20200 0.20200 0.20100 1.000 0.0500 . . . .
C6 C Uiso 0.26650 0.26650 0.18350 1.000 0.0022 . . . .
C8 C Uiso 0.18500 0.18500 0.26550 1.000 0.0066 . . . .
C11 C Uiso 0.03880 0.13280 0.31000 1.000 0.0500 . . . .
C14 C Uiso 0.01390 0.23120 0.29760 1.000 0.0500 . . . .
C17 C Uiso 0.02180 0.25370 0.22540 1.000 0.0500 . . . .
C20 C Uiso -0.05440 0.31220 0.19570 1.000 0.0500 . . . .
C27 C Uiso 0.15320 0.15440 -0.15320 1.000 0.0500 . . . .
C28 C Uiso 0.20200 0.20310 -0.20100 1.000 0.0500 . . . .
C29 C Uiso 0.23350 0.23240 0.31650 1.000 0.0022 . . . .
C31 C Uiso 0.31500 0.31390 0.23450 1.000 0.0066 . . . .
O44 O Uiso 0.37900 0.13100 0.11500 1.000 0.0500 . . . .
O45 O Uiso 0.66400 0.08300 0.10700 1.000 0.0500 . . . .
H7 H Uiso 0.27830 0.27910 0.14040 1.000 0.0026 . . . .
H10 H Uiso 0.12130 0.07480 0.24910 1.000 0.0500 . . . .
H12 H Uiso -0.00680 0.09350 0.28950 1.000 0.0500 . . . .
H13 H Uiso 0.03890 0.12200 0.35660 1.000 0.0500 . . . .
H15 H Uiso -0.04900 0.24190 0.31170 1.000 0.0500 . . . .
H16 H Uiso 0.05520 0.27080 0.32190 1.000 0.0500 . . . .
H18 H Uiso 0.07950 0.28610 0.21900 1.000 0.0500 . . . .
H19 H Uiso 0.02340 0.19570 0.20180 1.000 0.0500 . . . .
H21 H Uiso -0.11230 0.28090 0.20020 1.000 0.0500 . . . .
H22 H Uiso -0.04170 0.32220 0.15040 1.000 0.0500 . . . .
H23 H Uiso -0.05730 0.37030 0.21780 1.000 0.0500 . . . .
H30 H Uiso 0.22170 0.21980 0.35960 1.000 0.0026 . . . .
H32 H Uiso 0.35890 0.35690 0.22340 1.000 0.0079 . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re35 O34 1.7247(7) . . yes
Re35 O36 1.7395(7) . . yes
Re35 O37 1.7236(7) . . yes
Re35 O38 1.6930(7) . . yes
Re35 O41 2.3710(10) . . yes
Re40 O36 2.2422(9) . . yes
Re40 O39 1.7212(7) . . yes
Re40 O41 1.7243(7) . . yes
Re40 O43 1.7438(7) . . yes
Re40 O42 1.6955(7) . 2_555 yes
Zr33 O1 2.1061(9) . . yes
Zr33 O2 2.2331(9) . . yes
Zr33 O24 2.1053(9) . . yes
Zr33 O25 2.2390(9) . . yes
Zr33 O38 2.1727(9) . . yes
Zr33 O42 2.1779(9) . . yes
Zr33 O1 2.1061(9) . 2_555 yes
Zr33 O24 2.1053(9) . 2_555 yes
Zr46 O1 2.1074(9) . . yes
Zr46 O3 2.2312(9) . . yes
Zr46 O24 2.1200(9) . 2_555 yes
Zr46 O26 2.2414(9) . 2_555 yes
Zr46 O1 2.1074(9) . 3_555 yes
Zr46 O3 2.2312(9) . 3_555 yes
Zr46 O24 2.1200(9) . 4_555 yes
Zr46 O26 2.2414(9) . 4_555 yes
O2 C4 1.2574(5) . . yes
O3 C4 1.2561(5) . . yes
O25 C27 1.2574(5) . . yes
O26 C27 1.2571(5) . . yes
O36 O41 0.9871(4) . . yes
N9 C8 1.4218(6) . . yes
N9 C11 1.4732(6) . . yes
C4 C5 1.4182(6) . . no
C5 C6 1.3871(6) . . no
C5 C8 1.3852(6) . . no
C6 C31 1.4534(6) . . no
C8 C29 1.4534(6) . . no
N9 H10 0.9000 . . no
C11 C14 1.5116(6) . . no
C14 C17 1.5397(6) . . no
C17 C20 1.5388(6) . . no
C27 C28 1.4174(6) . . no
C28 C29 1.3871(6) . 7_554 no
C28 C31 1.3852(6) . 7_554 no
C6 H7 0.9300 . . no
C11 H12 0.9800 . . no
C11 H13 0.9800 . . no
C14 H15 0.9800 . . no
C14 H16 0.9800 . . no
C17 H18 0.9800 . . no
C17 H19 0.9800 . . no
C20 H21 0.9700 . . no
C20 H22 0.9700 . . no
C20 H23 0.9700 . . no
C29 H30 0.9300 . . no
C31 H32 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O34 Re35 O36 109.37(2) . . . yes
O34 Re35 O37 109.73(2) . . . yes
O34 Re35 O38 110.22(1) . . . yes
O34 Re35 O41 126.41(2) . . . yes
O36 Re35 O37 109.00(1) . . . yes
O36 Re35 O38 109.78(2) . . . yes
O36 Re35 O41 21.53(1) . . . yes
O37 Re35 O38 108.73(1) . . . yes
O37 Re35 O41 89.40(1) . . . yes
O38 Re35 O41 109.64(2) . . . yes
O36 Re40 O39 103.61(3) . . . yes
O36 Re40 O41 24.68(1) . . . yes
O36 Re40 O43 132.31(1) . . . yes
O36 Re40 O42 90.62(2) . . 2_555 yes
O39 Re40 O41 109.64(2) . . . yes
O39 Re40 O43 109.16(3) . . . yes
O39 Re40 O42 108.69(2) . . 2_555 yes
O41 Re40 O43 109.38(1) . . . yes
O41 Re40 O42 110.09(3) . . 2_555 yes
O42 Re40 O43 109.87(1) 2_555 . . yes
O1 Zr33 O2 78.83(2) . . . yes
O1 Zr33 O24 66.92(3) . . . yes
O1 Zr33 O25 141.14(1) . . . yes
O1 Zr33 O38 145.62(1) . . . yes
O1 Zr33 O42 80.57(1) . . . yes
O1 Zr33 O1 102.46(1) . . 2_555 yes
O1 Zr33 O24 67.31(1) . . 2_555 yes
O2 Zr33 O24 141.09(1) . . . yes
O2 Zr33 O25 123.86(2) . . . yes
O2 Zr33 O38 76.36(1) . . . yes
O2 Zr33 O42 70.48(1) . . . yes
O1 Zr33 O2 141.29(1) 2_555 . . yes
O2 Zr33 O24 78.68(2) . . 2_555 yes
O24 Zr33 O25 78.73(2) . . . yes
O24 Zr33 O38 142.40(2) . . . yes
O24 Zr33 O42 85.72(1) . . . yes
O1 Zr33 O24 67.31(1) 2_555 . . yes
O24 Zr33 O24 103.22(1) . . 2_555 yes
O25 Zr33 O38 73.18(1) . . . yes
O25 Zr33 O42 79.26(1) . . . yes
O1 Zr33 O25 79.24(2) 2_555 . . yes
O24 Zr33 O25 141.50(1) 2_555 . . yes
O38 Zr33 O42 112.41(1) . . . yes
O1 Zr33 O38 83.11(1) 2_555 . . yes
O24 Zr33 O38 84.67(1) 2_555 . . yes
O1 Zr33 O42 148.23(1) 2_555 . . yes
O24 Zr33 O42 139.05(2) 2_555 . . yes
O1 Zr33 O24 66.92(3) 2_555 . 2_555 yes
O1 Zr46 O3 78.85(2) . . . yes
O1 Zr46 O24 67.02(1) . . 2_555 yes
O1 Zr46 O26 140.97(1) . . 2_555 yes
O1 Zr46 O1 102.38(3) . . 3_555 yes
O1 Zr46 O3 141.29(1) . . 3_555 yes
O1 Zr46 O24 67.02(1) . . 4_555 yes
O1 Zr46 O26 78.90(2) . . 4_555 yes
O3 Zr46 O24 78.64(2) . . 2_555 yes
O3 Zr46 O26 77.13(3) . . 2_555 yes
O1 Zr46 O3 141.29(1) 3_555 . . yes
O3 Zr46 O3 124.17(2) . . 3_555 yes
O3 Zr46 O24 141.30(1) . . 4_555 yes
O3 Zr46 O26 77.66(3) . . 4_555 yes
O24 Zr46 O26 78.36(2) 2_555 . 2_555 yes
O1 Zr46 O24 67.02(1) 3_555 . 2_555 yes
O3 Zr46 O24 141.30(1) 3_555 . 2_555 yes
O24 Zr46 O24 102.92(3) 2_555 . 4_555 yes
O24 Zr46 O26 141.49(1) 2_555 . 4_555 yes
O1 Zr46 O26 78.90(2) 3_555 . 2_555 yes
O3 Zr46 O26 77.66(3) 3_555 . 2_555 yes
O24 Zr46 O26 141.49(1) 4_555 . 2_555 yes
O26 Zr46 O26 124.44(2) 2_555 . 4_555 yes
O1 Zr46 O3 78.85(2) 3_555 . 3_555 yes
O1 Zr46 O24 67.02(1) 3_555 . 4_555 yes
O1 Zr46 O26 140.97(1) 3_555 . 4_555 yes
O3 Zr46 O24 78.64(2) 3_555 . 4_555 yes
O3 Zr46 O26 77.13(3) 3_555 . 4_555 yes
O24 Zr46 O26 78.36(2) 4_555 . 4_555 yes
Zr33 O1 Zr46 112.75(1) . . . yes
Zr33 O1 Zr33 112.75(3) . . 4_555 yes
Zr33 O1 Zr46 112.75(1) 4_555 . . yes
Zr33 O2 C4 136.07(2) . . . yes
Zr46 O3 C4 136.15(2) . . . yes
Zr33 O24 Zr46 112.27(1) . . 2_555 yes
Zr33 O24 Zr33 112.81(3) . . 4_555 yes
Zr33 O24 Zr46 112.27(1) 4_555 . 2_555 yes
Zr33 O25 C27 135.79(2) . . . yes
Zr46 O26 C27 136.30(2) 2_555 . . yes
Re35 O36 Re40 119.12(3) . . . yes
Re35 O36 O41 118.17(2) . . . yes
Re40 O36 O41 46.83(1) . . . yes
Re35 O38 Zr33 162.41(1) . . . yes
Re35 O41 Re40 113.46(3) . . . yes
Re35 O41 O36 40.30(1) . . . yes
Re40 O41 O36 108.50(2) . . . yes
Re40 O42 Zr33 146.68(2) 4_555 . . yes
C8 N9 C11 116.24(2) . . . yes
O2 C4 O3 121.93(1) . . . yes
O2 C4 C5 118.43(2) . . . yes
O3 C4 C5 119.64(2) . . . yes
C4 C5 C6 120.38(2) . . . no
C4 C5 C8 119.67(2) . . . no
C6 C5 C8 119.95(1) . . . no
C5 C6 C31 118.02(2) . . . no
N9 C8 C5 120.26(1) . . . yes
N9 C8 C29 117.01(2) . . . yes
C5 C8 C29 122.03(2) . . . no
C8 N9 H10 108.00 . . . no
C11 N9 H10 108.00 . . . no
N9 C11 C14 111.82(1) . . . yes
C11 C14 C17 110.64(1) . . . no
C14 C17 C20 117.08(1) . . . no
O25 C27 O26 121.92(1) . . . yes
O26 C27 C28 119.63(2) . . . yes
O25 C27 C28 118.46(2) . . . yes
C27 C28 C31 119.70(2) . . 7_554 no
C27 C28 C29 120.35(2) . . 7_554 no
C29 C28 C31 119.95(1) 7_554 . 7_554 no
C8 C29 C28 118.02(2) . . 7_555 no
C6 C31 C28 122.03(2) . . 7_555 no
C5 C6 H7 121.00 . . . no
C31 C6 H7 121.00 . . . no
N9 C11 H12 109.00 . . . no
N9 C11 H13 109.00 . . . no
C14 C11 H12 109.00 . . . no
C14 C11 H13 109.00 . . . no
H12 C11 H13 110.00 . . . no
C11 C14 H15 109.00 . . . no
C11 C14 H16 109.00 . . . no
C17 C14 H15 109.00 . . . no
C17 C14 H16 109.00 . . . no
H15 C14 H16 109.00 . . . no
C14 C17 H18 108.00 . . . no
C14 C17 H19 108.00 . . . no
C20 C17 H18 108.00 . . . no
C20 C17 H19 108.00 . . . no
H18 C17 H19 109.00 . . . no
C17 C20 H21 109.00 . . . no
C17 C20 H22 109.00 . . . no
C17 C20 H23 109.00 . . . no
H21 C20 H22 109.00 . . . no
H21 C20 H23 109.00 . . . no
H22 C20 H23 110.00 . . . no
C8 C29 H30 121.00 . . . no
C28 C29 H30 121.00 7_555 . . no
C6 C31 H32 119.00 . . . no
C28 C31 H32 119.00 7_555 . . no

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
O38 Re35 O41 O36 -94.28 . . . . no
O38 Re35 O36 O41 93.54 . . . . no
O34 Re35 O36 Re40 160.75 . . . . no
O37 Re35 O36 Re40 -79.29 . . . . no
O38 Re35 O36 Re40 39.70 . . . . no
O41 Re35 O36 Re40 -53.83 . . . . no
O34 Re35 O36 O41 -145.42 . . . . no
O37 Re35 O36 O41 -25.45 . . . . no
O34 Re35 O41 O36 41.71 . . . . no
O37 Re35 O41 O36 156.02 . . . . no
O37 Re35 O41 Re40 -112.66 . . . . no
O34 Re35 O41 Re40 133.03 . . . . no
O36 Re35 O41 Re40 91.32 . . . . no
O38 Re35 O41 Re40 -2.95 . . . . no
O43 Re40 O41 Re35 117.63 . . . . no
O36 Re40 O41 Re35 -42.98 . . . . no
O39 Re40 O41 Re35 -122.71 . . . . no
O41 Re40 O36 Re35 102.62 . . . . no
O42 Re40 O41 Re35 -3.18 2_555 . . . no
O39 Re40 O41 O36 -79.72 . . . . no
O43 Re40 O41 O36 160.61 . . . . no
O42 Re40 O41 O36 39.80 2_555 . . . no
O42 Re40 O36 O41 -143.04 2_555 . . . no
O39 Re40 O36 Re35 -149.83 . . . . no
O36 Re40 O42 Zr33 175.75 4_555 4_555 . . no
O43 Re40 O36 Re35 77.57 . . . . no
O42 Re40 O36 Re35 -40.42 2_555 . . . no
O39 Re40 O36 O41 107.55 . . . . no
O43 Re40 O36 O41 -25.05 . . . . no
O39 Re40 O42 Zr33 71.15 4_555 4_555 . . no
O41 Re40 O42 Zr33 -168.75 4_555 4_555 . . no
O43 Re40 O42 Zr33 -48.23 4_555 4_555 . . no
O24 Zr33 O1 Zr33 -6.10 . . . 4_555 no
O1 Zr33 O1 Zr33 64.53 4_555 4_555 . . no
O2 Zr33 O1 Zr33 -23.09 4_555 4_555 . . no
O42 Zr33 O1 Zr46 -147.67 . . . . no
O1 Zr33 O1 Zr46 64.56 2_555 . . . no
O24 Zr33 O1 Zr46 6.40 2_555 . . . no
O2 Zr33 O1 Zr33 155.03 . . . 4_555 no
O1 Zr33 O42 Re40 126.56 . . . 4_555 no
O2 Zr33 O42 Re40 45.16 . . . 4_555 no
O24 Zr33 O42 Re40 -166.15 . . . 4_555 no
O25 Zr33 O42 Re40 -86.82 . . . 4_555 no
O38 Zr33 O42 Re40 -20.20 . . . 4_555 no
O1 Zr33 O24 Zr46 -121.96 . . . 2_555 no
O2 Zr33 O24 Zr46 -152.29 . . . 2_555 no
O2 Zr33 O1 Zr46 -75.88 . . . . no
O24 Zr33 O1 Zr46 122.99 . . . . no
O25 Zr33 O1 Zr46 152.82 . . . . no
O38 Zr33 O1 Zr46 -31.47 . . . . no
O2 Zr33 O24 Zr33 -24.23 . . . 4_555 no
O25 Zr33 O24 Zr33 -155.34 . . . 4_555 no
O38 Zr33 O24 Zr33 162.59 . . . 4_555 no
O42 Zr33 O24 Zr33 -75.45 . . . 4_555 no
O1 Zr33 O24 Zr33 121.72 2_555 . . 4_555 no
O24 Zr33 O24 Zr33 64.05 2_555 . . 4_555 no
O42 Zr33 O24 Zr33 -162.88 4_555 4_555 . . no
O1 Zr33 O24 Zr33 -6.11 . 4_555 . . no
O1 Zr33 O24 Zr33 -121.72 4_555 4_555 . . no
O2 Zr33 O24 Zr33 155.77 4_555 4_555 . . no
O24 Zr33 O24 Zr33 -64.05 4_555 4_555 . . no
O25 Zr33 O24 Zr33 24.39 4_555 4_555 . . no
O38 Zr33 O24 Zr33 78.65 4_555 4_555 . . no
O24 Zr33 O25 C27 62.26 2_555 . . . no
O1 Zr33 O25 C27 -62.67 . . . . no
O2 Zr33 O25 C27 179.89 . . . . no
O24 Zr33 O25 C27 -34.86 . . . . no
O38 Zr33 O25 C27 119.86 . . . . no
O42 Zr33 O25 C27 -122.58 . . . . no
O1 Zr33 O25 C27 33.89 2_555 . . . no
O24 Zr33 O42 Re40 88.58 2_555 . . 4_555 no
O25 Zr33 O24 Zr46 76.60 . . . 2_555 no
O25 Zr33 O1 Zr33 23.72 . . . 4_555 no
O38 Zr33 O1 Zr33 -160.56 . . . 4_555 no
O42 Zr33 O1 Zr33 83.24 . . . 4_555 no
O1 Zr33 O1 Zr33 -64.53 2_555 . . 4_555 no
O24 Zr33 O1 Zr33 -122.69 2_555 . . 4_555 no
O24 Zr33 O2 C4 -34.61 2_555 . . . no
O24 Zr33 O1 Zr33 6.10 . 4_555 . . no
O38 Zr33 O24 Zr46 34.53 . . . 2_555 no
O42 Zr33 O24 Zr46 156.48 . . . 2_555 no
O1 Zr33 O24 Zr33 6.11 . . . 4_555 no
O42 Zr33 O2 C4 118.04 . . . . no
O1 Zr33 O2 C4 -61.84 2_555 . . . no
O42 Zr33 O1 Zr33 156.70 4_555 4_555 . . no
O24 Zr33 O1 Zr46 -122.99 . 4_555 . . no
O1 Zr33 O2 C4 34.19 . . . . no
O24 Zr33 O2 C4 62.46 . . . . no
O24 Zr33 O1 Zr33 122.69 4_555 4_555 . . no
O25 Zr33 O1 Zr33 -155.14 4_555 4_555 . . no
O38 Zr33 O1 Zr33 -81.02 4_555 4_555 . . no
O25 Zr33 O2 C4 179.62 . . . . no
O1 Zr33 O42 Re40 -134.99 2_555 . . 4_555 no
O38 Zr33 O2 C4 -121.81 . . . . no
O26 Zr46 O24 Zr33 -76.40 . 2_555 . . no
O26 Zr46 O3 C4 114.83 2_555 . . . no
O24 Zr46 O26 C27 34.55 . 2_555 . . no
O24 Zr46 O1 Zr33 -122.72 4_555 . . . no
O26 Zr46 O1 Zr33 155.34 4_555 . . . no
O3 Zr46 O1 Zr33 -155.01 . . . 4_555 no
O24 Zr46 O3 C4 34.34 2_555 . . . no
O3 Zr46 O1 Zr33 75.90 . . . . no
O24 Zr46 O1 Zr33 -6.37 2_555 . . . no
O1 Zr46 O3 C4 61.77 3_555 . . . no
O3 Zr46 O3 C4 179.98 3_555 . . . no
O24 Zr46 O3 C4 -62.20 4_555 . . . no
O26 Zr46 O3 C4 -115.09 4_555 . . . no
O1 Zr46 O3 C4 -34.17 . . . . no
O1 Zr46 O1 Zr33 -64.55 3_555 . . . no
O3 Zr46 O1 Zr33 -152.09 3_555 . . . no
O26 Zr46 O1 Zr33 23.03 2_555 . . . no
Zr33 O2 C4 C5 180.00 . . . . no
Zr33 O2 C4 O3 0.00 . . . . no
Zr46 O3 C4 O2 0.00 . . . . no
Zr46 O3 C4 C5 179.98 . . . . no
Zr33 O25 C27 C28 -179.49 . . . . no
Zr33 O25 C27 O26 0.40 . . . . no
Zr46 O26 C27 O25 -0.34 2_555 . . . no
Zr46 O26 C27 C28 179.55 2_555 . . . no
Re40 O36 O41 Re35 104.74 . . . . no
Re35 O36 O41 Re40 -104.74 . . . . no
C11 N9 C8 C5 -109.10 . . . . no
C8 N9 C11 C14 13.35 . . . . no
C11 N9 C8 C29 80.34 . . . . no
O2 C4 C5 C8 180.00 . . . . no
O3 C4 C5 C6 179.98 . . . . no
O2 C4 C5 C6 0.00 . . . . no
O3 C4 C5 C8 0.02 . . . . no
C4 C5 C8 C29 179.47 . . . . no
C8 C5 C6 C31 0.51 . . . . no
C4 C5 C6 C31 -179.49 . . . . no
C4 C5 C8 N9 9.39 . . . . no
C6 C5 C8 C29 -0.53 . . . . no
C6 C5 C8 N9 -170.61 . . . . no
C5 C6 C31 C28 -0.52 . . . 7_555 no
N9 C8 C29 C28 170.91 . . . 7_555 no
C5 C8 C29 C28 0.52 . . . 7_555 no
N9 C11 C14 C17 54.26 . . . . no
C11 C14 C17 C20 137.71 . . . . no
O25 C27 C28 C29 -0.05 . . . 7_554 no
O25 C27 C28 C31 -179.98 . . . 7_554 no
O26 C27 C28 C29 -179.95 . . . 7_554 no
O26 C27 C28 C31 0.10 . . . 7_554 no
C27 C28 C29 C8 179.54 . . 7_554 7_554 no
C27 C28 C31 C6 -179.52 . . 7_554 7_554 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N9 H10 O3 0.9000 1.7200 2.4349(10) 135.00 . yes
C6 H7 O43 0.9300 2.0100 2.4775(10) 109.00 4_555 yes
C14 H15 O43 0.9800 2.4200 3.2549(13) 142.00 5_455 yes
C14 H16 O37 0.9800 2.3500 3.2736(13) 156.00 7_555 yes
C17 H19 O3 0.9800 1.9300 2.8127(11) 148.00 . yes
C17 H19 O26 0.9800 2.3900 3.1226(13) 131.00 4_555 yes
C20 H22 O37 0.9700 2.1400 2.7614(11) 120.00 4_555 yes
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUTDICHROMATE
_database_code_depnum_ccdc_archive 'CCDC 2204056'
loop_
_audit_author_name
_audit_author_address
'EMMANOUIL MANOS'
;University of Ioannina, Department of Chemistry
Greece
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H12 Cr2 N O13 Zr1.50), 4(O)'

_chemical_formula_structural     ?
_chemical_formula_sum            'C24 H24 Cr4 N2 O30 Zr3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1302.11
_chemical_compound_source        'see text'

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'
Cr Cr 0.3209 0.6236 ' 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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,-y,-z
6 y,-x,-z
7 x,y,-z
8 -y,x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,1/2+x,1/2+z
11 1/2-x,1/2-y,1/2+z
12 1/2+y,1/2-x,1/2+z
13 1/2-x,1/2-y,1/2-z
14 1/2+y,1/2-x,1/2-z
15 1/2+x,1/2+y,1/2-z
16 1/2-y,1/2+x,1/2-z

_cell_length_a                   14.655(18)
_cell_length_b                   14.655(18)
_cell_length_c                   20.74(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4454(12)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    14.166
_exptl_crystal_density_meas_temp ?

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr35 Zr Uiso 0.11950 0.11950 0.00000 1.000 0.0500 . . . .
Zr37 Zr Uiso 0.00000 0.00000 0.11940 1.000 0.0500 . . . .
Cr18 Cr Uiso 0.37550 -0.10280 -0.03740 0.500 0.1000 . . . .
Cr36 Cr Uiso 0.38550 0.11410 0.00000 1.000 0.1000 . . . .
O1 O Uiso -0.00110 0.13240 0.06280 1.000 0.0500 . . . .
O2 O Uiso 0.16990 0.16990 0.09490 1.000 0.0800 . . . .
O3 O Uiso 0.09500 0.09500 0.16970 1.000 0.0800 . . . .
O14 O Uiso 0.42670 0.14940 0.06670 0.500 0.1000 . . . .
O15 O Uiso 0.43570 0.16560 0.05970 0.500 0.1000 . . . .
O16 O Uiso 0.41550 -0.08880 -0.10860 0.500 0.1000 . . . .
O17 O Uiso 0.26290 -0.11970 -0.04660 0.500 0.1000 . . . .
O32 O Uiso 0.27460 0.14290 0.00000 1.000 0.1000 . . . .
O33 O Uiso 0.41070 -0.00720 0.00000 1.000 0.1000 . . . .
O34 O Uiso 0.41840 -0.19360 0.00000 1.000 0.1000 . . . .
N8 N Uiso 0.28250 0.29820 0.11950 0.500 0.1000 . . . .
C4 C Uiso 0.15330 0.15330 0.15310 1.000 0.0800 . . . .
C5 C Uiso 0.20200 0.20200 0.20070 1.000 0.0800 . . . .
C6 C Uiso 0.19690 0.17600 0.26490 1.000 0.0800 . . . .
C7 C Uiso 0.25520 0.27620 0.18330 1.000 0.0800 . . . .
C9 C Uiso 0.30210 0.21760 0.07970 0.500 0.1000 . . . .
C10 C Uiso 0.33560 0.13830 0.11970 0.500 0.1000 . . . .
C11 C Uiso 0.29140 0.04590 0.12000 0.500 0.1000 . . . .
C12 C Uiso 0.29520 -0.01060 0.18040 0.500 0.1000 . . . .
O13 O Uiso 0.18900 0.00900 0.30450 1.000 0.1200 . . . .
H6 H Uiso 0.16110 0.12550 0.27550 1.000 0.0960 . . . .
H8 H Uiso 0.23730 0.33020 0.10060 0.500 0.1200 . . . .
H9 H Uiso 0.24600 0.19930 0.05720 0.500 0.1200 . . . .
H9A H Uiso 0.34920 0.23350 0.04790 0.500 0.1200 . . . .
H10 H Uiso 0.39920 0.12800 0.10640 0.500 0.1200 . . . .
H10A H Uiso 0.33420 0.15950 0.16470 0.500 0.1200 . . . .
H11 H Uiso 0.22650 0.05510 0.10960 0.500 0.1200 . . . .
H11A H Uiso 0.32040 0.01000 0.08560 0.500 0.1200 . . . .
H12 H Uiso 0.35850 -0.02290 0.19130 0.500 0.1200 . . . .
H12A H Uiso 0.26330 -0.06790 0.17340 0.500 0.1200 . . . .
H12B H Uiso 0.26640 0.02260 0.21550 0.500 0.1200 . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr35 O1 2.204(3) . . yes
Zr35 O2 2.228(3) . . yes
Zr35 O32 2.299(3) . . yes
Zr35 O17 2.313(3) . 2_555 yes
Zr35 O1 2.178(3) . 4_555 yes
Zr35 O1 2.178(3) . 6_555 yes
Zr35 O1 2.204(3) . 7_555 yes
Zr35 O2 2.228(3) . 7_555 yes
Zr35 O17 2.313(3) . 8_555 yes
Zr37 O1 2.268(3) . . yes
Zr37 O3 2.228(3) . . yes
Zr37 O1 2.268(3) . 2_555 yes
Zr37 O3 2.228(3) . 2_555 yes
Zr37 O1 2.268(3) . 3_555 yes
Zr37 O3 2.228(3) . 3_555 yes
Zr37 O1 2.268(3) . 4_555 yes
Zr37 O3 2.228(3) . 4_555 yes
Cr18 O16 1.602(2) . . yes
Cr18 O17 1.680(2) . . yes
Cr18 O33 1.682(2) . . yes
Cr18 O34 1.664(2) . . yes
Cr36 O14 1.596(2) . . yes
Cr36 O15 1.626(2) . . yes
Cr36 O32 1.679(2) . . yes
Cr36 O33 1.816(2) . . yes
Cr36 O14 1.596(2) . 7_555 yes
Cr36 O15 1.626(2) . 7_555 yes
Cr36 H9A 2.0800 . 7_555 no
Cr36 H9A 2.0800 . . no
O2 C4 1.2551(15) . . yes
O3 C4 1.2564(15) . . yes
O14 O15 0.3080(4) . . yes
O14 C10 1.737(2) . . yes
O2 H9 1.4300 . . no
N8 C7 1.4195(17) . . yes
N8 C9 1.4694(18) . . yes
O14 H10 0.9700 . . no
O15 H10 1.2400 . . no
C4 C5 1.4119(17) . . no
C5 C6 1.3870(17) . . no
C5 C7 1.3858(17) . . no
C6 C7 1.4621(18) . 13_555 no
N8 H8 0.9000 . . no
C9 C10 1.5099(19) . . no
C10 C11 1.5011(18) . . no
C11 C12 1.5027(18) . . no
C6 H6 0.9300 . . no
C9 H9 0.9800 . . no
C9 H9A 0.9800 . . no
C10 H10 0.9800 . . no
C10 H10A 0.9800 . . no
C11 H11 0.9800 . . no
C11 H11A 0.9800 . . no
C12 H12 0.9700 . . no
C12 H12A 0.9700 . . no
C12 H12B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr35 O2 73.46(7) . . . yes
O1 Zr35 O32 141.29(4) . . . yes
O1 Zr35 O17 99.79(3) . . 2_555 yes
O1 Zr35 O1 77.55(4) . . 4_555 yes
O1 Zr35 O1 119.44(3) . . 6_555 yes
O1 Zr35 O1 72.47(8) . . 7_555 yes
O1 Zr35 O2 139.42(2) . . 7_555 yes
O1 Zr35 O17 71.10(3) . . 8_555 yes
O2 Zr35 O32 67.84(3) . . . yes
O2 Zr35 O17 93.87(6) . . 2_555 yes
O1 Zr35 O2 72.97(7) 4_555 . . yes
O1 Zr35 O2 139.78(2) 6_555 . . yes
O1 Zr35 O2 139.42(2) 7_555 . . yes
O2 Zr35 O2 124.09(6) . . 7_555 yes
O2 Zr35 O17 47.88(1) . . 8_555 yes
O17 Zr35 O32 82.14(1) 2_555 . . yes
O1 Zr35 O32 91.89(2) 4_555 . . yes
O1 Zr35 O32 91.89(2) 6_555 . . yes
O1 Zr35 O32 141.29(4) 7_555 . . yes
O2 Zr35 O32 67.84(3) 7_555 . . yes
O17 Zr35 O32 82.14(1) 8_555 . . yes
O1 Zr35 O17 166.81(1) 4_555 . 2_555 yes
O1 Zr35 O17 118.29(8) 6_555 . 2_555 yes
O1 Zr35 O17 71.10(3) 7_555 . 2_555 yes
O2 Zr35 O17 47.88(1) 7_555 . 2_555 yes
O17 Zr35 O17 49.40(7) 2_555 . 8_555 yes
O1 Zr35 O1 73.46(9) 4_555 . 6_555 yes
O1 Zr35 O1 119.44(3) 4_555 . 7_555 yes
O1 Zr35 O2 139.78(2) 4_555 . 7_555 yes
O1 Zr35 O17 118.29(8) 4_555 . 8_555 yes
O1 Zr35 O1 77.55(4) 6_555 . 7_555 yes
O1 Zr35 O2 72.97(7) 6_555 . 7_555 yes
O1 Zr35 O17 166.81(1) 6_555 . 8_555 yes
O1 Zr35 O2 73.46(7) 7_555 . 7_555 yes
O1 Zr35 O17 99.79(3) 7_555 . 8_555 yes
O2 Zr35 O17 93.87(6) 7_555 . 8_555 yes
O1 Zr37 O3 73.27(7) . . . yes
O1 Zr37 O1 74.46(3) . . 2_555 yes
O1 Zr37 O3 72.74(7) . . 2_555 yes
O1 Zr37 O1 117.65(8) . . 3_555 yes
O1 Zr37 O3 140.58(4) . . 3_555 yes
O1 Zr37 O1 74.46(3) . . 4_555 yes
O1 Zr37 O3 141.39(4) . . 4_555 yes
O1 Zr37 O3 141.39(4) 2_555 . . yes
O3 Zr37 O3 77.34(8) . . 2_555 yes
O1 Zr37 O3 140.58(4) 3_555 . . yes
O3 Zr37 O3 124.17(6) . . 3_555 yes
O1 Zr37 O3 72.74(7) 4_555 . . yes
O3 Zr37 O3 77.34(8) . . 4_555 yes
O1 Zr37 O3 73.27(7) 2_555 . 2_555 yes
O1 Zr37 O1 74.46(3) 2_555 . 3_555 yes
O1 Zr37 O3 72.74(7) 2_555 . 3_555 yes
O1 Zr37 O1 117.65(8) 2_555 . 4_555 yes
O1 Zr37 O3 140.58(4) 2_555 . 4_555 yes
O1 Zr37 O3 141.39(4) 3_555 . 2_555 yes
O3 Zr37 O3 77.34(8) 2_555 . 3_555 yes
O1 Zr37 O3 140.58(4) 4_555 . 2_555 yes
O3 Zr37 O3 124.17(6) 2_555 . 4_555 yes
O1 Zr37 O3 73.27(7) 3_555 . 3_555 yes
O1 Zr37 O1 74.46(3) 3_555 . 4_555 yes
O1 Zr37 O3 72.74(7) 3_555 . 4_555 yes
O1 Zr37 O3 141.39(4) 4_555 . 3_555 yes
O3 Zr37 O3 77.34(8) 3_555 . 4_555 yes
O1 Zr37 O3 73.27(7) 4_555 . 4_555 yes
O16 Cr18 O17 105.88(4) . . . yes
O16 Cr18 O33 101.90(5) . . . yes
O16 Cr18 O34 113.20(4) . . . yes
O17 Cr18 O33 118.45(1) . . . yes
O17 Cr18 O34 107.84(4) . . . yes
O33 Cr18 O34 109.59(8) . . . yes
O14 Cr36 O15 10.92(1) . . . yes
O14 Cr36 O32 106.55(4) . . . yes
O14 Cr36 O33 103.91(3) . . . yes
O14 Cr36 O14 120.22(6) . . 7_555 yes
O14 Cr36 O15 109.79(7) . . 7_555 yes
O15 Cr36 O32 108.74(5) . . . yes
O15 Cr36 O33 111.25(4) . . . yes
O14 Cr36 O15 109.79(7) 7_555 . . yes
O15 Cr36 O15 99.19(7) . . 7_555 yes
O32 Cr36 O33 116.29(1) . . . yes
O14 Cr36 O32 106.55(4) 7_555 . . yes
O15 Cr36 O32 108.74(5) 7_555 . . yes
O14 Cr36 O33 103.91(3) 7_555 . . yes
O15 Cr36 O33 111.25(4) 7_555 . . yes
O14 Cr36 O15 10.92(1) 7_555 . 7_555 yes
O14 Cr36 H9A 54.00 . . . no
O14 Cr36 H9A 104.00 . . 7_555 no
O15 Cr36 H9A 50.00 . . . no
O15 Cr36 H9A 95.00 . . 7_555 no
O32 Cr36 H9A 63.00 . . . no
O32 Cr36 H9A 63.00 . . 7_555 no
O33 Cr36 H9A 151.00 . . . no
O33 Cr36 H9A 151.00 . . 7_555 no
O14 Cr36 H9A 104.00 7_555 . . no
O15 Cr36 H9A 95.00 7_555 . . no
H9A Cr36 H9A 57.00 . . 7_555 no
O14 Cr36 H9A 54.00 7_555 . 7_555 no
O15 Cr36 H9A 50.00 7_555 . 7_555 no
Zr35 O1 Zr37 103.11(4) . . . yes
Zr35 O1 Zr35 106.15(9) . . 2_555 yes
Zr35 O1 Zr37 103.94(4) 2_555 . . yes
Zr35 O2 C4 136.14(5) . . . yes
Zr37 O3 C4 136.18(5) . . . yes
Cr36 O14 O15 90.19(6) . . . yes
Cr36 O14 C10 103.15(7) . . . yes
O15 O14 C10 134.40(3) . . . yes
Cr36 O15 O14 78.89(7) . . . yes
Zr35 O17 Cr18 147.67(4) 4_555 . . yes
Zr35 O32 Cr36 156.86(4) . . . yes
Cr18 O33 Cr18 54.91(7) . . 7_555 yes
Cr18 O33 Cr36 138.85(5) 7_555 . . yes
Cr18 O33 Cr36 138.85(5) . . . yes
Cr18 O34 Cr18 55.58(7) . . 7_555 yes
C4 O2 H9 137.00 . . . no
Zr35 O2 H9 83.00 . . . no
C7 N8 C9 113.34(6) . . . yes
O15 O14 H10 146.00 . . . no
C10 O14 H10 27.00 . . . no
Cr36 O14 H10 118.00 . . . no
O14 O15 H10 26.00 . . . no
Cr36 O15 H10 101.00 . . . no
O3 C4 C5 119.73(6) . . . yes
O2 C4 O3 121.81 . . . yes
O2 C4 C5 118.46(6) . . . yes
C6 C5 C7 119.73(1) . . . no
C4 C5 C6 120.34(6) . . . no
C4 C5 C7 119.93(6) . . . no
C5 C6 C7 123.22(6) . . 13_555 no
N8 C7 C5 125.42(1) . . . yes
C5 C7 C6 117.05(6) . . 13_555 no
N8 C7 C6 116.16(6) . . 13_555 yes
C9 N8 H8 109.00 . . . no
C7 N8 H8 108.00 . . . no
N8 C9 C10 111.94(8) . . . yes
O14 C10 C9 80.22(5) . . . yes
O14 C10 C11 114.76(3) . . . yes
C9 C10 C11 123.80(6) . . . no
C10 C11 C12 118.98(4) . . . no
C5 C6 H6 118.00 . . . no
C7 C6 H6 118.00 13_555 . . no
N8 C9 H9 109.00 . . . no
N8 C9 H9A 109.00 . . . no
C10 C9 H9 109.00 . . . no
C10 C9 H9A 109.00 . . . no
H9 C9 H9A 109.00 . . . no
O14 C10 H10 27.00 . . . no
O14 C10 H10A 126.00 . . . no
C9 C10 H10 106.00 . . . no
C9 C10 H10A 106.00 . . . no
C11 C10 H10 106.00 . . . no
C11 C10 H10A 106.00 . . . no
H10 C10 H10A 110.00 . . . no
C10 C11 H11 107.00 . . . no
C10 C11 H11A 107.00 . . . no
C12 C11 H11 107.00 . . . no
C12 C11 H11A 107.00 . . . no
H11 C11 H11A 109.00 . . . no
C11 C12 H12 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12 C12 H12A 109.00 . . . no
H12 C12 H12B 109.00 . . . no
H12A C12 H12B 110.00 . . . no

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 Zr35 O1 Zr37 -83.15 . . . . no
O32 Zr35 O1 Zr37 -84.69 . . . . no
O17 Zr35 O1 Zr37 -174.31 2_555 . . . no
O1 Zr35 O1 Zr37 -7.47 4_555 . . . no
O1 Zr35 O1 Zr37 55.19 6_555 . . . no
O1 Zr35 O1 Zr37 119.22 7_555 . . . no
O2 Zr35 O1 Zr37 153.34 7_555 . . . no
O17 Zr35 O1 Zr37 -133.52 8_555 . . . no
O2 Zr35 O1 Zr35 167.89 . . . 2_555 no
O17 Zr35 O2 C4 120.13 8_555 . . . no
O1 Zr35 O2 C4 40.91 . . . . no
O32 Zr35 O2 C4 -140.13 . . . . no
O17 Zr35 O2 C4 139.98 2_555 . . . no
O1 Zr35 O2 C4 -40.80 4_555 . . . no
O1 Zr35 O2 C4 -75.37 6_555 . . . no
O1 Zr35 O2 C4 74.82 7_555 . . . no
O2 Zr35 O2 C4 179.97 7_555 . . . no
O1 Zr35 O32 Cr36 109.08 . . . . no
O2 Zr35 O32 Cr36 107.49 . . . . no
O1 Zr37 O1 Zr35 -55.36 3_555 . . . no
O1 Zr37 O1 Zr35 -117.99 2_555 . . . no
O3 Zr37 O1 Zr35 165.09 2_555 . . . no
O3 Zr37 O1 Zr35 41.49 4_555 . . . no
O3 Zr37 O1 Zr35 -165.88 . . . 2_555 no
O3 Zr37 O1 Zr35 83.50 . . . . no
O1 Zr37 O3 C4 -39.57 . . . . no
O1 Zr37 O3 C4 -74.02 2_555 . . . no
O3 Zr37 O1 Zr35 -152.59 3_555 . . . no
O1 Zr37 O1 Zr35 7.27 4_555 . . . no
O3 Zr37 O3 C4 179.98 3_555 . . . no
O1 Zr37 O3 C4 38.92 4_555 . . . no
O3 Zr37 O3 C4 115.09 4_555 . . . no
O1 Zr37 O3 C4 73.86 3_555 . . . no
O3 Zr37 O3 C4 -115.09 2_555 . . . no
O34 Cr18 O17 Zr35 77.60 . . . 4_555 no
O33 Cr18 O17 Zr35 -47.49 . . . 4_555 no
O34 Cr18 O33 Cr18 42.05 . 7_555 . . no
O16 Cr18 O34 Cr18 155.20 . . . 7_555 no
O17 Cr18 O34 Cr18 -88.01 . . . 7_555 no
O33 Cr18 O34 Cr18 42.21 . . . 7_555 no
O33 Cr18 O34 Cr18 -42.21 . 7_555 . . no
O34 Cr18 O33 Cr36 -168.52 . . . . no
O16 Cr18 O33 Cr18 -162.20 . . . 7_555 no
O17 Cr18 O33 Cr18 82.19 . . . 7_555 no
O34 Cr18 O33 Cr18 -42.05 . . . 7_555 no
O17 Cr18 O33 Cr36 -44.29 . . . . no
O16 Cr18 O17 Zr35 -160.94 . . . 4_555 no
O16 Cr18 O33 Cr36 71.33 . . . . no
O15 Cr36 O15 O14 -166.36 7_555 . . . no
O14 Cr36 O14 O15 17.86 7_555 . . . no
O15 Cr36 O14 O15 14.32 7_555 . . . no
O14 Cr36 O32 Zr35 -115.25 . . . . no
O15 Cr36 O32 Zr35 -126.48 . . . . no
O33 Cr36 O32 Zr35 0.00 . . . . no
O32 Cr36 O14 O15 -103.26 . . . . no
O33 Cr36 O14 O15 133.40 . . . . no
O15 Cr36 O14 C10 150.32 7_555 . . . no
O32 Cr36 O15 O14 80.16 . . . . no
O33 Cr36 O15 O14 -49.18 . . . . no
O14 Cr36 O15 O14 -163.64 7_555 . . . no
O14 Cr36 O33 Cr18 161.20 . . . . no
O15 Cr36 O33 Cr18 169.69 . . . . no
O32 Cr36 O33 Cr18 44.47 . . . . no
O14 Cr36 O33 Cr18 -72.25 7_555 . . . no
O15 Cr36 O33 Cr18 -80.74 7_555 . . . no
O14 Cr36 O33 Cr18 72.25 . . . 7_555 no
O15 Cr36 O33 Cr18 80.74 . . . 7_555 no
O15 Cr36 O14 C10 136.00 . . . . no
O32 Cr36 O14 C10 32.74 . . . . no
O33 Cr36 O14 C10 -90.60 . . . . no
O14 Cr36 O14 C10 153.86 7_555 . . . no
Zr35 O2 C4 O3 0.02 . . . . no
Zr35 O2 C4 C5 180.00 . . . . no
Zr37 O3 C4 C5 179.98 . . . . no
Zr37 O3 C4 O2 0.02 . . . . no
C10 O14 O15 Cr36 -108.76 . . . . no
O15 O14 C10 C9 32.43 . . . . no
Cr36 O14 C10 C11 51.75 . . . . no
Cr36 O14 C10 C9 -71.08 . . . . no
O15 O14 C10 C11 155.26 . . . . no
C7 N8 C9 C10 -29.21 . . . . no
C9 N8 C7 C6 129.97 . . . 13_555 no
C9 N8 C7 C5 -36.16 . . . . no
O2 C4 C5 C7 10.44 . . . . no
O2 C4 C5 C6 -169.58 . . . . no
O3 C4 C5 C7 -169.56 . . . . no
O3 C4 C5 C6 10.42 . . . . no
C6 C5 C7 N8 165.49 . . . . no
C6 C5 C7 C6 -0.53 . . . 13_555 no
C4 C5 C7 N8 -14.53 . . . . no
C4 C5 C7 C6 179.45 . . . 13_555 no
C4 C5 C6 C7 -179.42 . . . 13_555 no
C7 C5 C6 C7 0.57 . . . 13_555 no
C5 C6 C7 C5 -0.55 . . 13_555 13_555 no
C5 C6 C7 N8 166.78 . . 13_555 13_555 no
N8 C9 C10 O14 -122.71 . . . . no
N8 C9 C10 C11 123.96 . . . . no
O14 C10 C11 C12 115.96 . . . . no
C9 C10 C11 C12 -149.24 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N8 H8 O34 0.9000 2.5400 3.308(4) 144.00 2_555 yes
N8 H8 O16 0.9000 2.5200 3.326(4) 150.00 8_555 yes
N8 H8 O17 0.9000 2.2800 2.872(4) 123.00 8_555 yes
O2 H9 O32 1.4300 1.5100 2.527(3) 119.00 . yes
C6 H6 O13 0.9300 1.8600 2.584(3) 133.00 . yes
C11 H11 O2 0.9800 1.9000 2.597(3) 125.00 . yes
C11 H11 O3 0.9800 2.3700 3.141(4) 135.00 . yes
C11 H11 O1 0.9800 1.8600 2.696(3) 140.00 4_555 yes
C11 H11A O33 0.9800 2.2300 3.140(4) 154.00 . yes
C11 H11A O16 0.9800 2.0700 2.695(3) 120.00 7_555 yes
C11 H11A O17 0.9800 2.2300 2.895(4) 124.00 7_555 yes
C12 H12 O16 0.9700 2.1400 2.577(3) 106.00 7_555 yes
C12 H12A O2 0.9700 2.6000 3.459(4) 148.00 4_555 yes
C12 H12A O3 0.9700 2.5000 3.192(4) 128.00 4_555 yes
C12 H12B O13 0.9700 2.1800 3.022(4) 145.00 . yes
