# Electronic Supplementary Material (ESI) for ChemComm.
# 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_HEXMOF
_database_code_depnum_ccdc_archive 'CCDC 2176057'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13.64 H15.22 N O10.67 Zr2, 5(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C13.64 H25.22 N O15.67 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         636.35
_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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.653(7)
_cell_length_b                   14.653(7)
_cell_length_c                   35.912(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6678(7)
_cell_formula_units_Z            9
_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)'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2874.5
_exptl_absorpt_coefficient_mu    6.304
_exptl_crystal_density_meas_temp ?


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
Zr1 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr2 Zr Uiso 0.58577 0.41412 0.29323 1.000 0.0500 . . . .
O3 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O4 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O5 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O6 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O7 O Uiso 0.18110 0.01140 0.09020 1.000 0.0500 . . . .
O8 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O9 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O10 O Uiso 0.23341 0.31198 0.02371 1.000 0.0500 . . . .
O11 O Uiso 0.41960 0.37659 0.28956 1.000 0.0500 . . . .
O12 O Uiso 0.58940 0.56132 0.31694 1.000 0.0500 . . . .
O60 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O61 O Uiso 0.66667 0.33333 0.27303 1.000 0.0500 . . . .
N13 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C14 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C15 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C16 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C17 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C18 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C19 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C20 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C21 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C22 C Uiso 0.27360 0.33830 0.09710 0.940 0.0500 . . . .
C23 C Uiso -0.00370 0.53100 0.10750 0.940 0.0500 . . . .
C24 C Uiso 0.11620 0.57860 0.11030 0.940 0.0500 . . . .
C25 C Uiso 0.14750 0.51310 0.08550 0.940 0.0500 . . . .
C26 C Uiso 0.14710 0.43100 0.11200 0.940 0.0500 . . . .
C27 C Uiso 0.17520 0.35020 0.09720 0.940 0.0500 . . . .
O28 O Uiso 0.59363 0.35065 0.07933 1.000 0.0500 . . . .
O29 O Uiso 0.30900 0.19400 0.01900 1.000 0.0500 . . . .
O30 O Uiso 0.09711 0.18838 0.25028 1.000 0.0500 . . . .
O49 O Uiso 0.44999 0.44845 0.03913 1.000 0.0500 . . . .
O57 O Uiso 0.27316 0.17140 0.28580 1.000 0.0500 . . . .
H31 H Uiso 0.38963 0.34689 0.19793 1.000 0.0600 . . . .
H32 H Uiso 0.38967 0.04280 0.19795 1.000 0.0600 . . . .
H33 H Uiso 0.28237 -0.01095 0.13830 1.000 0.0600 . . . .
H34 H Uiso 0.26390 0.27442 0.07671 0.940 0.0500 . . . .
H35 H Uiso 0.34989 0.41518 0.09149 0.940 0.0500 . . . .
H36 H Uiso -0.04446 0.44343 0.11449 0.940 0.0500 . . . .
H37 H Uiso -0.02545 0.54159 0.07798 0.940 0.0500 . . . .
H38 H Uiso -0.03021 0.57264 0.12795 0.940 0.0500 . . . .
H39 H Uiso 0.13913 0.57536 0.14039 0.940 0.0500 . . . .
H40 H Uiso 0.15719 0.66393 0.10038 0.940 0.0500 . . . .
H41 H Uiso 0.22973 0.56508 0.07350 0.940 0.0500 . . . .
H42 H Uiso 0.08745 0.47511 0.06212 0.940 0.0500 . . . .
H43 H Uiso 0.06539 0.38573 0.12507 0.940 0.0500 . . . .
H44 H Uiso 0.20620 0.47271 0.13538 0.940 0.0500 . . . .
H45 H Uiso 0.14905 0.33870 0.06685 0.940 0.0500 . . . .
H46 H Uiso 0.12168 0.27036 0.11066 0.940 0.0500 . . . .
H51 H Uiso 0.56447 0.38658 0.09993 1.000 0.0500 . . . .
H52 H Uiso 0.68111 0.39439 0.07933 1.000 0.0500 . . . .
H47 H Uiso 0.27984 0.22993 0.03960 1.000 0.0500 . . . .
H48 H Uiso 0.39648 0.23774 0.01900 1.000 0.0500 . . . .
H53 H Uiso 0.06795 0.22431 0.27088 1.000 0.0500 . . . .
H54 H Uiso 0.18459 0.23212 0.25028 1.000 0.0500 . . . .
H55 H Uiso 0.42083 0.48438 0.05972 1.000 0.0500 . . . .
H56 H Uiso 0.53748 0.49219 0.03913 1.000 0.0500 . . . .
H58 H Uiso 0.25440 0.14257 0.31498 1.000 0.0500 . . . .
H59 H Uiso 0.32470 0.14433 0.27316 1.000 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
Zr1 O3 2.2875(11) . . yes
Zr1 O4 2.2877(11) . . yes
Zr1 O8 2.1716(10) . . yes
Zr1 O9 2.1583(10) . . yes
Zr1 O10 2.2960(11) . . yes
Zr1 O60 2.1752(10) . . yes
Zr1 O7 2.2893(11) . 2_555 yes
Zr1 O8 2.1752(10) . 2_555 yes
Zr2 O5 2.1718(10) . . yes
Zr2 O11 2.2157(11) . . yes
Zr2 O12 2.2947(11) . . yes
Zr2 O61 2.1763(10) . . yes
Zr2 O6 2.1729(10) . 3_665 yes
Zr2 O9 2.1752(10) . 7_555 yes
Zr2 O8 2.1583(10) . 8_555 yes
Zr2 O9 2.1727(10) . 8_555 yes
O3 C18 1.2977(6) . . yes
O5 C20 1.2950(6) . . yes
O6 C20 1.2950(6) . . yes
O7 C18 1.2963(6) . . yes
N13 C14 1.4286(7) . . yes
N13 C22 1.4534(7) . . yes
C14 C15 1.3982(7) . . no
C14 C19 1.3855(7) . . no
C15 C21 1.3869(7) . . no
C16 C17 1.3982(7) . . no
C16 C21 1.3842(7) . . no
C17 C19 1.3881(7) . . no
C18 C19 1.5216(7) . . no
C20 C21 1.5245(7) . . no
C22 C27 1.5365(7) . . no
C23 C24 1.5355(7) . . no
C24 C25 1.5378(7) . . no
C25 C26 1.5316(7) . . no
C26 C27 1.5301(7) . . no
C15 H31 1.1400 . . no
C16 H32 1.1400 . . no
C17 H33 1.1400 . . no
C22 H34 1.1400 . . no
C22 H35 1.1400 . . no
C23 H36 1.1400 . . no
C23 H37 1.1400 . . no
C23 H38 1.1400 . . no
C24 H39 1.1400 . . no
C24 H40 1.1400 . . no
C25 H41 1.1400 . . no
C25 H42 1.1400 . . no
C26 H43 1.1400 . . no
C26 H44 1.1400 . . no
C27 H45 1.1400 . . no
C27 H46 1.1400 . . no
O28 H51 1.1100 . . no
O28 H52 1.1100 . . no
O28 H52 1.0400 . 2_655 no
O29 H47 1.1100 . . no
O29 H48 1.1100 . . no
O30 H53 1.1100 . . no
O30 H54 1.1100 . . no
O49 H55 1.1100 . . no
O49 H56 1.1100 . . no
O57 H58 1.1100 . . no
O57 H59 1.1100 . . 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
O3 Zr1 O4 121.24(1) . . . yes
O3 Zr1 O8 77.28(3) . . . yes
O3 Zr1 O9 141.89(2) . . . yes
O3 Zr1 O10 81.97(3) . . . yes
O3 Zr1 O60 77.32(2) . . . yes
O3 Zr1 O7 76.09(4) . . 2_555 yes
O3 Zr1 O8 141.75(1) . . 2_555 yes
O4 Zr1 O8 141.93(2) . . . yes
O4 Zr1 O9 77.32(1) . . . yes
O4 Zr1 O10 67.63(4) . . . yes
O4 Zr1 O60 141.78(3) . . . yes
O4 Zr1 O7 76.03(2) . . 2_555 yes
O4 Zr1 O8 77.31(3) . . 2_555 yes
O8 Zr1 O9 70.59(1) . . . yes
O8 Zr1 O10 84.51(4) . . . yes
O8 Zr1 O60 70.51(3) . . . yes
O7 Zr1 O8 141.81(1) 2_555 . . yes
O8 Zr1 O8 109.50(3) . . 2_555 yes
O9 Zr1 O10 75.19(1) . . . yes
O9 Zr1 O60 109.45(1) . . . yes
O7 Zr1 O9 141.79(2) 2_555 . . yes
O8 Zr1 O9 70.59(1) 2_555 . . yes
O10 Zr1 O60 150.39(1) . . . yes
O7 Zr1 O10 117.94(2) 2_555 . . yes
O8 Zr1 O10 135.25(2) 2_555 . . yes
O7 Zr1 O60 77.28(2) 2_555 . . yes
O8 Zr1 O60 70.44(1) 2_555 . . yes
O7 Zr1 O8 77.19(3) 2_555 . 2_555 yes
O5 Zr2 O11 60.80(1) . . . yes
O5 Zr2 O12 124.44(2) . . . yes
O5 Zr2 O61 76.60(3) . . . yes
O5 Zr2 O6 76.91(3) . . 3_665 yes
O5 Zr2 O9 141.43(1) . . 7_555 yes
O5 Zr2 O8 141.51(2) . . 8_555 yes
O5 Zr2 O9 76.53(3) . . 8_555 yes
O11 Zr2 O12 76.20(1) . . . yes
O11 Zr2 O61 132.46(2) . . . yes
O6 Zr2 O11 110.48(2) 3_665 . . yes
O9 Zr2 O11 156.60(1) 7_555 . . yes
O8 Zr2 O11 93.46(1) 8_555 . . yes
O9 Zr2 O11 79.51(1) 8_555 . . yes
O12 Zr2 O61 150.70(1) . . . yes
O6 Zr2 O12 88.07(3) 3_665 . . yes
O9 Zr2 O12 81.88(2) 7_555 . . yes
O8 Zr2 O12 68.27(1) 8_555 . . yes
O9 Zr2 O12 130.16(3) 8_555 . . yes
O6 Zr2 O61 76.58(3) 3_665 . . yes
O9 Zr2 O61 70.42(3) 7_555 . . yes
O8 Zr2 O61 109.41(1) 8_555 . . yes
O9 Zr2 O61 70.47(3) 8_555 . . yes
O6 Zr2 O9 76.47(3) 3_665 . 7_555 yes
O6 Zr2 O8 141.47(2) 3_665 . 8_555 yes
O6 Zr2 O9 141.47(1) 3_665 . 8_555 yes
O8 Zr2 O9 70.59(1) 8_555 . 7_555 yes
O9 Zr2 O9 109.45(1) 7_555 . 8_555 yes
O8 Zr2 O9 70.57(1) 8_555 . 8_555 yes
Zr1 O3 C18 132.18(1) . . . yes
Zr2 O5 C20 133.00(1) . . . yes
Zr2 O6 C20 133.02(1) 2_655 . . yes
Zr1 O7 C18 132.23(1) 3_555 . . yes
Zr1 O8 Zr1 109.60(3) . . 3_555 yes
Zr1 O8 Zr2 109.44(1) . . 6_554 yes
Zr1 O8 Zr2 109.41(1) 3_555 . 6_554 yes
Zr1 O9 Zr2 109.41(1) . . 4_444 yes
Zr1 O9 Zr2 109.40(1) . . 6_554 yes
Zr2 O9 Zr2 109.65(3) 4_444 . 6_554 yes
Zr1 O60 Zr1 109.46(1) . . 2_555 yes
Zr1 O60 Zr1 109.46(3) . . 3_555 yes
Zr1 O60 Zr1 109.46(3) 2_555 . 3_555 yes
Zr2 O61 Zr2 109.47(3) . . 2_655 yes
Zr2 O61 Zr2 109.47(3) . . 3_665 yes
Zr2 O61 Zr2 109.47(1) 2_655 . 3_665 yes
C14 N13 C22 132.68(1) . . . yes
N13 C14 C15 120.36(2) . . . yes
N13 C14 C19 123.10(3) . . . yes
C15 C14 C19 116.52(1) . . . no
C14 C15 C21 116.29(2) . . . no
C17 C16 C21 116.40(1) . . . no
C16 C17 C19 116.40(2) . . . no
O3 C18 O7 126.81(3) . . . yes
O3 C18 C19 116.51(2) . . . yes
O7 C18 C19 116.65(1) . . . yes
C14 C19 C17 127.00(3) . . . no
C14 C19 C18 116.58(1) . . . no
C17 C19 C18 116.41(2) . . . no
O5 C20 O6 127.02(3) . . . yes
O5 C20 C21 116.54(1) . . . yes
O6 C20 C21 116.43(2) . . . yes
C15 C21 C16 127.21(3) . . . no
C15 C21 C20 116.30(2) . . . no
C16 C21 C20 116.47(1) . . . no
N13 C22 C27 100.84(1) . . . yes
C23 C24 C25 108.01(2) . . . no
C24 C25 C26 104.19(3) . . . no
C25 C26 C27 119.68(3) . . . no
C22 C27 C26 136.01(1) . . . no
C14 C15 H31 120.00 . . . no
C21 C15 H31 124.00 . . . no
C17 C16 H32 120.00 . . . no
C21 C16 H32 124.00 . . . no
C16 C17 H33 120.00 . . . no
C19 C17 H33 124.00 . . . no
N13 C22 H34 111.00 . . . no
N13 C22 H35 109.00 . . . no
C27 C22 H34 111.00 . . . no
C27 C22 H35 114.00 . . . no
H34 C22 H35 111.00 . . . no
C24 C23 H36 109.00 . . . no
C24 C23 H37 109.00 . . . no
C24 C23 H38 109.00 . . . no
H36 C23 H37 109.00 . . . no
H36 C23 H38 109.00 . . . no
H37 C23 H38 109.00 . . . no
C23 C24 H39 110.00 . . . no
C23 C24 H40 109.00 . . . no
C25 C24 H39 110.00 . . . no
C25 C24 H40 110.00 . . . no
H39 C24 H40 110.00 . . . no
C24 C25 H41 110.00 . . . no
C24 C25 H42 109.00 . . . no
C26 C25 H41 110.00 . . . no
C26 C25 H42 112.00 . . . no
H41 C25 H42 110.00 . . . no
C25 C26 H43 108.00 . . . no
C25 C26 H44 109.00 . . . no
C27 C26 H43 108.00 . . . no
C27 C26 H44 104.00 . . . no
H43 C26 H44 108.00 . . . no
C22 C27 H45 104.00 . . . no
C22 C27 H46 95.00 . . . no
C26 C27 H45 104.00 . . . no
C26 C27 H46 109.00 . . . no
H45 C27 H46 104.00 . . . no
H51 O28 H52 109.00 . . . no
H51 O28 H52 135.00 . . 2_655 no
H52 O28 H52 82.00 . . 2_655 no
H47 O29 H48 109.00 . . . no
H53 O30 H54 109.00 . . . no
H55 O49 H56 109.00 . . . no
H58 O57 H59 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
O4 Zr1 O3 C18 179.23 . . . . no
O8 Zr1 O3 C18 -36.97 . . . . no
O9 Zr1 O3 C18 -69.85 . . . . no
O10 Zr1 O3 C18 -123.11 . . . . no
O60 Zr1 O3 C18 35.58 . . . . no
O7 Zr1 O3 C18 115.40 2_555 . . . no
O8 Zr1 O3 C18 68.47 2_555 . . . no
O7 Zr1 O8 Zr2 154.18 2_555 . . 6_554 no
O8 Zr1 O8 Zr2 60.19 2_555 . . 6_554 no
O7 Zr1 O8 Zr1 -80.92 . 3_555 . . no
O60 Zr1 O8 Zr1 -0.06 . 3_555 . . no
O3 Zr1 O8 Zr1 -34.27 3_555 3_555 . . no
O4 Zr1 O8 Zr1 -159.23 3_555 3_555 . . no
O8 Zr1 O8 Zr1 59.84 3_555 3_555 . . no
O9 Zr1 O8 Zr1 119.93 3_555 3_555 . . no
O10 Zr1 O8 Zr1 162.14 3_555 3_555 . . no
O7 Zr1 O8 Zr2 159.07 . 3_555 . 6_554 no
O3 Zr1 O60 Zr1 159.16 . . . 2_555 no
O4 Zr1 O60 Zr1 34.17 . . . 2_555 no
O8 Zr1 O7 C18 37.02 . 3_555 . . no
O60 Zr1 O7 C18 -35.49 . 3_555 . . no
O3 Zr1 O7 C18 -115.35 3_555 3_555 . . no
O4 Zr1 O7 C18 116.91 3_555 3_555 . . no
O8 Zr1 O7 C18 -68.32 3_555 3_555 . . no
O9 Zr1 O7 C18 69.88 3_555 3_555 . . no
O10 Zr1 O7 C18 171.75 3_555 3_555 . . no
O3 Zr1 O8 Zr1 80.92 . . . 3_555 no
O4 Zr1 O8 Zr1 -154.05 . . . 3_555 no
O9 Zr1 O8 Zr1 -119.89 . . . 3_555 no
O10 Zr1 O8 Zr1 163.91 . . . 3_555 no
O60 Zr1 O8 Zr1 0.07 . . . 3_555 no
O7 Zr1 O8 Zr1 34.19 2_555 . . 3_555 no
O8 Zr1 O8 Zr1 -59.80 2_555 . . 3_555 no
O3 Zr1 O8 Zr2 -159.09 . . . 6_554 no
O4 Zr1 O8 Zr2 -34.06 . . . 6_554 no
O9 Zr1 O8 Zr2 0.10 . . . 6_554 no
O10 Zr1 O8 Zr2 -76.10 . . . 6_554 no
O60 Zr1 O8 Zr2 120.05 . . . 6_554 no
O10 Zr1 O60 Zr1 -154.12 . . . 2_555 no
O3 Zr1 O9 Zr2 154.20 . . . 4_444 no
O4 Zr1 O9 Zr2 -80.75 . . . 4_444 no
O8 Zr1 O9 Zr2 120.04 . . . 4_444 no
O10 Zr1 O9 Zr2 -150.63 . . . 4_444 no
O60 Zr1 O9 Zr2 60.02 . . . 4_444 no
O7 Zr1 O9 Zr2 -34.06 2_555 . . 4_444 no
O8 Zr1 O9 Zr2 0.07 2_555 . . 4_444 no
O3 Zr1 O9 Zr2 34.06 . . . 6_554 no
O4 Zr1 O9 Zr2 159.11 . . . 6_554 no
O8 Zr1 O9 Zr2 -0.10 . . . 6_554 no
O10 Zr1 O9 Zr2 89.23 . . . 6_554 no
O60 Zr1 O9 Zr2 -60.12 . . . 6_554 no
O8 Zr1 O60 Zr1 -120.04 . . . 2_555 no
O9 Zr1 O60 Zr1 -59.97 . . . 2_555 no
O7 Zr1 O60 Zr1 80.80 . 3_555 . . no
O8 Zr1 O60 Zr1 0.06 . 3_555 . . no
O3 Zr1 O60 Zr1 -80.87 . . . 3_555 no
O4 Zr1 O60 Zr1 154.14 . . . 3_555 no
O8 Zr1 O60 Zr1 -0.06 . . . 3_555 no
O9 Zr1 O60 Zr1 60.01 . . . 3_555 no
O10 Zr1 O60 Zr1 -34.15 . . . 3_555 no
O8 Zr1 O9 Zr2 -120.06 2_555 . . 6_554 no
O7 Zr1 O9 Zr2 -154.19 2_555 . . 6_554 no
O12 Zr2 O5 C20 -166.76 . . . . no
O11 Zr2 O6 C20 -166.40 2_655 2_655 . . no
O9 Zr2 O8 Zr1 -120.02 3_555 6_554 . . no
O5 Zr2 O8 Zr1 32.68 6_554 6_554 . . no
O9 Zr2 O8 Zr1 -0.10 . 6_554 . . no
O11 Zr2 O5 C20 -122.36 . . . . no
O8 Zr2 O9 Zr1 -0.08 2_555 4_444 . . no
O9 Zr2 O9 Zr1 -60.17 2_555 4_444 . . no
O61 Zr2 O5 C20 35.78 . . . . no
O6 Zr2 O5 C20 114.85 3_665 . . . no
O9 Zr2 O5 C20 67.43 7_555 . . . no
O8 Zr2 O5 C20 -68.65 8_555 . . . no
O9 Zr2 O5 C20 -36.98 8_555 . . . no
O61 Zr2 O6 C20 -35.73 . 2_655 . . no
O5 Zr2 O6 C20 -114.82 2_655 2_655 . . no
O11 Zr2 O9 Zr1 -97.39 6_554 6_554 . . no
O12 Zr2 O9 Zr1 -35.66 6_554 6_554 . . no
O8 Zr2 O9 Zr2 -119.89 . 6_554 . 4_444 no
O12 Zr2 O6 C20 119.11 2_655 2_655 . . no
O9 Zr2 O6 C20 37.00 8_555 2_655 . . no
O11 Zr2 O8 Zr1 77.50 6_554 6_554 . . no
O12 Zr2 O8 Zr1 151.16 6_554 6_554 . . no
O9 Zr2 O8 Zr1 120.00 . 6_554 . 3_555 no
O5 Zr2 O9 Zr1 -152.84 4_444 4_444 . . no
O11 Zr2 O9 Zr1 49.12 4_444 4_444 . . no
O12 Zr2 O9 Zr1 69.67 4_444 4_444 . . no
O6 Zr2 O9 Zr1 159.63 6_554 4_444 . . no
O8 Zr2 O9 Zr1 0.10 . 6_554 . . no
O9 Zr2 O9 Zr1 60.20 3_555 6_554 . . no
O5 Zr2 O9 Zr1 -159.63 6_554 6_554 . . no
O5 Zr2 O61 Zr2 -80.28 . . . 2_655 no
O11 Zr2 O61 Zr2 -54.14 . . . 2_655 no
O12 Zr2 O61 Zr2 139.97 . . . 2_655 no
O5 Zr2 O61 Zr2 159.72 . . . 3_665 no
O11 Zr2 O61 Zr2 -174.14 . . . 3_665 no
O12 Zr2 O61 Zr2 19.97 . . . 3_665 no
O6 Zr2 O61 Zr2 80.24 . 2_655 . . no
Zr1 O3 C18 O7 1.60 . . . . no
Zr1 O3 C18 C19 179.96 . . . . no
Zr2 O5 C20 C21 -179.93 . . . . no
Zr2 O5 C20 O6 1.39 . . . . no
Zr2 O6 C20 O5 -1.43 2_655 . . . no
Zr2 O6 C20 C21 179.90 2_655 . . . no
Zr1 O7 C18 O3 -1.67 3_555 . . . no
Zr1 O7 C18 C19 179.97 3_555 . . . no
C14 N13 C22 C27 147.16 . . . . no
C22 N13 C14 C15 134.07 . . . . no
C22 N13 C14 C19 -48.05 . . . . no
N13 C14 C19 C18 0.03 . . . . no
C15 C14 C19 C17 -3.47 . . . . no
C15 C14 C19 C18 177.98 . . . . no
N13 C14 C19 C17 178.58 . . . . no
C19 C14 C15 C21 3.19 . . . . no
N13 C14 C15 C21 -178.80 . . . . no
C14 C15 C21 C20 178.07 . . . . no
C14 C15 C21 C16 -3.69 . . . . no
C17 C16 C21 C15 3.69 . . . . no
C17 C16 C21 C20 -178.07 . . . . no
C21 C16 C17 C19 -3.19 . . . . no
C16 C17 C19 C18 -177.98 . . . . no
C16 C17 C19 C14 3.47 . . . . no
O3 C18 C19 C17 -178.62 . . . . no
O7 C18 C19 C14 178.62 . . . . no
O3 C18 C19 C14 0.08 . . . . no
O7 C18 C19 C17 -0.09 . . . . no
O5 C20 C21 C15 -0.19 . . . . no
O6 C20 C21 C15 178.63 . . . . no
O6 C20 C21 C16 0.20 . . . . no
O5 C20 C21 C16 -178.62 . . . . no
N13 C22 C27 C26 76.10 . . . . no
C23 C24 C25 C26 -93.36 . . . . no
C24 C25 C26 C27 -179.83 . . . . no
C25 C26 C27 C22 99.17 . . . . 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)
#
O29 H47 O3 1.1100 2.2100 3.0838(15) 133.00 . yes
O29 H47 O10 1.1100 1.7500 2.4817(12) 119.00 . yes
O28 H52 O28 1.1100 1.0400 2.1080(10) 158.00 3_665 yes
O30 H54 O57 1.1100 2.2900 2.9976(14) 119.00 . yes
O57 H58 O10 1.1100 2.1700 2.8296(14) 115.00 8_555 yes
O57 H59 O6 1.1100 2.4900 3.5328(17) 155.00 . yes
C22 H34 O3 1.1400 1.4800 2.1572(10) 110.00 . yes
C22 H34 O10 1.1400 2.0900 2.6860(13) 109.00 . yes
C22 H35 O49 1.1400 2.2800 3.0737(15) 124.00 . yes
C23 H37 O49 1.1400 1.4300 2.4695(12) 148.00 3_565 yes
C23 H38 N13 1.1400 1.9800 2.8268(14) 127.00 3_565 yes
C25 H42 O49 1.1400 2.2400 3.0027(14) 122.00 3_565 yes
C27 H45 O4 1.1400 1.9100 2.9915(14) 157.00 . yes
C27 H45 O10 1.1400 2.1400 2.9128(14) 123.00 . yes
C27 H46 O3 1.1400 2.1800 2.7009(13) 104.00 . yes
C27 H46 O7 1.1400 1.9100 2.7024(13) 123.00 2_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_OCTMOF
_database_code_depnum_ccdc_archive 'CCDC 2176058'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15.60 H19.15 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20.16 H29.79 N2.52 O12.19 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         684.88
_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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.63(6)
_cell_length_b                   14.63(6)
_cell_length_c                   35.93(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6660(61)
_cell_formula_units_Z            9
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3112.9
_exptl_absorpt_coefficient_mu    6.294
_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
Zr18 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr19 Zr Uiso 0.58577 0.41413 0.29323 1.000 0.0500 . . . .
O1 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O3 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O6 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O9 O Uiso 0.61387 0.57843 0.30723 1.000 0.0500 . . . .
O10 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O13 O Uiso 0.43317 0.38623 0.30723 1.000 0.0500 . . . .
O14 O Uiso 0.18110 0.01140 0.09020 1.000 0.0500 . . . .
O17 O Uiso 0.23350 0.28640 0.02610 1.000 0.0500 . . . .
O20 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O23 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O96 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O97 O Uiso 0.66667 0.33333 0.27303 1.000 0.0500 . . . .
N4 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C C Uiso -0.14890 0.60900 0.07920 0.950 0.0500 . . . .
C2 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C7 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C11 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C15 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C21 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C22 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C24 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C25 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C26 C Uiso 0.27360 0.33830 0.09710 0.950 0.0500 . . . .
C29 C Uiso -0.03410 0.52970 0.10970 0.950 0.0500 . . . .
C32 C Uiso -0.01590 0.43520 0.10950 0.950 0.0500 . . . .
C35 C Uiso 0.08530 0.46650 0.08740 0.950 0.0500 . . . .
C38 C Uiso 0.14710 0.43100 0.11200 0.950 0.0500 . . . .
C41 C Uiso 0.17520 0.35020 0.09720 0.950 0.0500 . . . .
O51 O Uiso 0.33530 0.51640 0.26470 0.380 0.0500 . . . .
C80 C Uiso -0.14050 0.52160 0.10040 0.950 0.0500 . . . .
N44 N Uiso 0.35390 0.51380 0.20140 0.380 0.0500 . . . .
C45 C Uiso 0.37340 0.56550 0.23640 0.380 0.0500 . . . .
C47 C Uiso 0.28000 0.40210 0.19720 0.380 0.0500 . . . .
C52 C Uiso 0.41000 0.57470 0.16930 0.380 0.0500 . . . .
O63 O Uiso 0.10527 0.08033 0.23113 0.380 0.0500 . . . .
N56 N Uiso 0.24447 0.15833 0.27123 0.380 0.0500 . . . .
C57 C Uiso 0.14797 0.07223 0.25843 0.380 0.0500 . . . .
C59 C Uiso 0.29057 0.26193 0.25423 0.380 0.0500 . . . .
C64 C Uiso 0.29727 0.14103 0.30143 0.380 0.0500 . . . .
O75 O Uiso 0.54420 0.20950 0.07680 0.380 0.0500 . . . .
N68 N Uiso 0.50890 0.19360 0.01410 0.380 0.0500 . . . .
C69 C Uiso 0.54340 0.16810 0.04770 0.380 0.0500 . . . .
C71 C Uiso 0.48280 0.27680 0.01230 0.380 0.0500 . . . .
C76 C Uiso 0.49930 0.13430 -0.01880 0.380 0.0500 . . . .
O91 O Uiso 0.26007 0.34353 0.35583 0.380 0.0500 . . . .
N84 N Uiso 0.13247 0.27683 0.31103 0.380 0.0500 . . . .
C85 C Uiso 0.23857 0.33663 0.32313 0.380 0.0500 . . . .
C87 C Uiso 0.04507 0.23023 0.33723 0.380 0.0500 . . . .
C92 C Uiso 0.11227 0.26233 0.27153 0.380 0.0500 . . . .
H H Uiso -0.11420 0.67340 0.09370 0.950 0.0500 . . . .
Ha H Uiso -0.22210 0.58810 0.07590 0.950 0.0500 . . . .
Hb H Uiso -0.11560 0.62030 0.05480 0.950 0.0500 . . . .
H7 H Uiso 0.38680 0.33170 0.19610 1.000 0.0600 . . . .
H11 H Uiso 0.38680 0.05510 0.19610 1.000 0.0600 . . . .
H15 H Uiso 0.28530 0.00430 0.14010 1.000 0.0600 . . . .
H26 H Uiso 0.33720 0.40500 0.09160 0.950 0.0500 . . . .
H26A H Uiso 0.26690 0.28510 0.07900 0.950 0.0500 . . . .
H29 H Uiso -0.01600 0.55920 0.13520 0.950 0.0500 . . . .
H29A H Uiso 0.01620 0.58000 0.09160 0.950 0.0500 . . . .
H32 H Uiso -0.00870 0.41670 0.13540 0.950 0.0500 . . . .
H32A H Uiso -0.07520 0.37500 0.09730 0.950 0.0500 . . . .
H35 H Uiso 0.06910 0.43090 0.06290 0.950 0.0500 . . . .
H35A H Uiso 0.12520 0.54260 0.08350 0.950 0.0500 . . . .
H38 H Uiso 0.21340 0.49420 0.11830 0.950 0.0500 . . . .
H38A H Uiso 0.10590 0.40140 0.13500 0.950 0.0500 . . . .
H41 H Uiso 0.15870 0.34690 0.07030 0.950 0.0500 . . . .
H41A H Uiso 0.12290 0.28550 0.10960 0.950 0.0500 . . . .
H80 H Uiso -0.17950 0.45790 0.08530 0.950 0.0500 . . . .
H80A H Uiso -0.17620 0.51260 0.12460 0.950 0.0500 . . . .
H45 H Uiso 0.41610 0.63800 0.23760 0.380 0.0500 . . . .
H47 H Uiso 0.28230 0.36530 0.21950 0.380 0.0500 . . . .
H47A H Uiso 0.29870 0.37560 0.17540 0.380 0.0500 . . . .
H47B H Uiso 0.20980 0.39110 0.19410 0.380 0.0500 . . . .
H52 H Uiso 0.41950 0.64450 0.17150 0.380 0.0500 . . . .
H52A H Uiso 0.37060 0.54150 0.14660 0.380 0.0500 . . . .
H52B H Uiso 0.47790 0.57930 0.16800 0.380 0.0500 . . . .
H57 H Uiso 0.11797 0.00913 0.27153 0.380 0.0500 . . . .
H59 H Uiso 0.27667 0.25503 0.22743 0.380 0.0500 . . . .
H59A H Uiso 0.36567 0.29933 0.25843 0.380 0.0500 . . . .
H59B H Uiso 0.26017 0.30053 0.26553 0.380 0.0500 . . . .
H64 H Uiso 0.24617 0.09123 0.31903 0.380 0.0500 . . . .
H64A H Uiso 0.34157 0.20673 0.31433 0.380 0.0500 . . . .
H64B H Uiso 0.34007 0.11343 0.29173 0.380 0.0500 . . . .
H69 H Uiso 0.56550 0.11900 0.04710 0.380 0.0500 . . . .
H71 H Uiso 0.45090 0.27950 0.03590 0.380 0.0500 . . . .
H71A H Uiso 0.43420 0.26290 -0.00820 0.380 0.0500 . . . .
H71B H Uiso 0.54610 0.34340 0.00810 0.380 0.0500 . . . .
H76 H Uiso 0.55420 0.11620 -0.01900 0.380 0.0500 . . . .
H76A H Uiso 0.50560 0.17540 -0.04100 0.380 0.0500 . . . .
H76B H Uiso 0.43150 0.07070 -0.01890 0.380 0.0500 . . . .
H85 H Uiso 0.29167 0.37063 0.30543 0.380 0.0500 . . . .
H87 H Uiso 0.06557 0.20723 0.35963 0.380 0.0500 . . . .
H87A H Uiso -0.01403 0.17053 0.32543 0.380 0.0500 . . . .
H87B H Uiso 0.02527 0.28163 0.34413 0.380 0.0500 . . . .
H92 H Uiso 0.16257 0.32493 0.25823 0.380 0.0500 . . . .
H92A H Uiso 0.04197 0.24903 0.26653 0.380 0.0500 . . . .
H92B H Uiso 0.11847 0.20303 0.26313 0.380 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
Zr18 O1 2.287(9) . . yes
Zr18 O3 2.284(9) . . yes
Zr18 O17 2.120(9) . . yes
Zr18 O20 2.169(9) . . yes
Zr18 O23 2.159(9) . . yes
Zr18 O96 2.172(9) . . yes
Zr18 O14 2.289(9) . 2_555 yes
Zr18 O20 2.172(9) . 2_555 yes
Zr19 O6 2.171(9) . . yes
Zr19 O9 2.283(9) . . yes
Zr19 O13 2.120(9) . . yes
Zr19 O97 2.173(9) . . yes
Zr19 O10 2.172(9) . 3_665 yes
Zr19 O23 2.172(9) . 7_555 yes
Zr19 O20 2.160(9) . 8_555 yes
Zr19 O23 2.170(9) . 8_555 yes
O1 C21 1.296(5) . . yes
O6 C24 1.293(5) . . yes
O10 C24 1.293(5) . . yes
O14 C21 1.295(5) . . yes
N4 C2 1.427(6) . . yes
N4 C26 1.454(6) . . yes
C C80 1.545(6) . . no
C2 C7 1.398(6) . . no
C2 C22 1.384(6) . . no
C7 C25 1.385(6) . . no
C11 C15 1.398(6) . . no
C11 C25 1.382(6) . . no
C15 C22 1.386(6) . . no
C21 C22 1.521(6) . . no
C24 C25 1.524(6) . . no
C26 C41 1.534(6) . . no
C29 C32 1.533(6) . . no
C29 C80 1.538(6) . . no
C32 C35 1.534(6) . . no
C35 C38 1.529(6) . . no
C38 C41 1.528(6) . . no
O51 C45 1.208(5) . . yes
C H 0.9700 . . no
C Ha 0.9600 . . no
C Hb 0.9800 . . no
C7 H7 0.9300 . . no
C11 H11 0.9300 . . no
C15 H15 0.9300 . . no
C26 H26A 0.9800 . . no
C26 H26 0.9700 . . no
C29 H29 0.9900 . . no
C29 H29A 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32 0.9900 . . no
C35 H35 0.9900 . . no
C35 H35A 0.9700 . . no
C38 H38A 0.9900 . . no
C38 H38 0.9700 . . no
C41 H41 0.9900 . . no
C41 H41A 0.9800 . . no
N44 C45 1.421(6) . . yes
N44 C47 1.448(6) . . yes
N44 C52 1.438(6) . . yes
C80 H80 0.9800 . . no
C80 H80A 0.9900 . . no
O63 C57 1.200(5) . . yes
C45 H45 0.9200 . . no
C47 H47A 0.9700 . . no
C47 H47B 0.9600 . . no
C47 H47 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9600 . . no
C52 H52 0.9600 . . no
N56 C57 1.419(6) . . yes
N56 C59 1.450(6) . . yes
N56 C64 1.426(6) . . yes
O75 C69 1.205(5) . . yes
C57 H57 0.9300 . . no
C59 H59A 0.9600 . . no
C59 H59B 0.9700 . . no
C59 H59 0.9800 . . no
C64 H64A 0.9700 . . no
C64 H64B 0.9600 . . no
C64 H64 0.9700 . . no
N68 C69 1.428(6) . . yes
N68 C71 1.448(6) . . yes
N68 C76 1.431(6) . . yes
O91 C85 1.207(5) . . yes
C69 H69 0.9200 . . no
C71 H71A 0.9700 . . no
C71 H71B 0.9600 . . no
C71 H71 0.9800 . . no
C76 H76A 0.9800 . . no
C76 H76B 0.9600 . . no
C76 H76 0.9600 . . no
N84 C85 1.416(6) . . yes
N84 C87 1.454(6) . . yes
N84 C92 1.444(6) . . yes
C85 H85 0.9300 . . no
C87 H87 0.9800 . . no
C87 H87A 0.9700 . . no
C87 H87B 0.9600 . . no
C92 H92 0.9700 . . no
C92 H92A 0.9600 . . no
C92 H92B 0.9600 . . 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 Zr18 O3 121.24(9) . . . yes
O1 Zr18 O17 76.7(2) . . . yes
O1 Zr18 O20 77.4(2) . . . yes
O1 Zr18 O23 141.94(16) . . . yes
O1 Zr18 O96 77.27(13) . . . yes
O1 Zr18 O14 76.0(3) . . 2_555 yes
O1 Zr18 O20 141.74(9) . . 2_555 yes
O3 Zr18 O17 76.6(3) . . . yes
O3 Zr18 O20 141.88(13) . . . yes
O3 Zr18 O23 77.29(7) . . . yes
O3 Zr18 O96 141.8(2) . . . yes
O3 Zr18 O14 76.09(15) . . 2_555 yes
O3 Zr18 O20 77.3(2) . . 2_555 yes
O17 Zr18 O20 76.4(3) . . . yes
O17 Zr18 O23 76.31(7) . . . yes
O17 Zr18 O96 141.51(9) . . . yes
O14 Zr18 O17 122.45(19) 2_555 . . yes
O17 Zr18 O20 141.38(16) . . 2_555 yes
O20 Zr18 O23 70.55(9) . . . yes
O20 Zr18 O96 70.5(3) . . . yes
O14 Zr18 O20 141.80(9) 2_555 . . yes
O20 Zr18 O20 109.5(3) . . 2_555 yes
O23 Zr18 O96 109.49(10) . . . yes
O14 Zr18 O23 141.85(15) 2_555 . . yes
O20 Zr18 O23 70.55(10) 2_555 . . yes
O14 Zr18 O96 77.24(18) 2_555 . . yes
O20 Zr18 O96 70.48(9) 2_555 . . yes
O14 Zr18 O20 77.3(3) 2_555 . 2_555 yes
O6 Zr19 O9 122.16(10) . . . yes
O6 Zr19 O13 77.1(2) . . . yes
O6 Zr19 O97 76.6(3) . . . yes
O6 Zr19 O10 76.8(3) . . 3_665 yes
O6 Zr19 O23 141.42(2) . . 7_555 yes
O6 Zr19 O20 141.56(14) . . 8_555 yes
O6 Zr19 O23 76.6(2) . . 8_555 yes
O9 Zr19 O13 76.60(2) . . . yes
O9 Zr19 O97 141.80(13) . . . yes
O9 Zr19 O10 76.5(2) . . 3_665 yes
O9 Zr19 O23 77.33(13) . . 7_555 yes
O9 Zr19 O20 77.32(7) . . 8_555 yes
O9 Zr19 O23 141.89(19) . . 8_555 yes
O13 Zr19 O97 141.45(14) . . . yes
O10 Zr19 O13 123.37(9) 3_665 . . yes
O13 Zr19 O23 141.42(19) . . 7_555 yes
O13 Zr19 O20 76.32(8) . . 8_555 yes
O13 Zr19 O23 76.39(12) . . 8_555 yes
O10 Zr19 O97 76.5(3) 3_665 . . yes
O23 Zr19 O97 70.5(3) 7_555 . . yes
O20 Zr19 O97 109.44(9) 8_555 . . yes
O23 Zr19 O97 70.5(3) 8_555 . . yes
O10 Zr19 O23 76.6(2) 3_665 . 7_555 yes
O10 Zr19 O20 141.53(14) 3_665 . 8_555 yes
O10 Zr19 O23 141.46(2) 3_665 . 8_555 yes
O20 Zr19 O23 70.55(10) 8_555 . 7_555 yes
O23 Zr19 O23 109.41(9) 7_555 . 8_555 yes
O20 Zr19 O23 70.52(10) 8_555 . 8_555 yes
Zr18 O1 C21 132.19(11) . . . yes
Zr19 O6 C24 133.02(6) . . . yes
Zr19 O10 C24 133.03(11) 2_655 . . yes
Zr18 O14 C21 132.24(6) 3_555 . . yes
Zr18 O20 Zr18 109.6(3) . . 3_555 yes
Zr18 O20 Zr19 109.48(9) . . 6_554 yes
Zr18 O20 Zr19 109.45(10) 3_555 . 6_554 yes
Zr18 O23 Zr19 109.46(10) . . 4_444 yes
Zr18 O23 Zr19 109.44(9) . . 6_554 yes
Zr19 O23 Zr19 109.6(3) 4_444 . 6_554 yes
Zr18 O96 Zr18 109.42(9) . . 2_555 yes
Zr18 O96 Zr18 109.4(3) . . 3_555 yes
Zr18 O96 Zr18 109.4(3) 2_555 . 3_555 yes
Zr19 O97 Zr19 109.4(3) . . 2_655 yes
Zr19 O97 Zr19 109.4(3) . . 3_665 yes
Zr19 O97 Zr19 109.43(9) 2_655 . 3_665 yes
C2 N4 C26 132.69(4) . . . yes
N4 C2 C7 120.39(19) . . . yes
N4 C2 C22 123.0(2) . . . yes
C7 C2 C22 116.55(7) . . . no
C2 C7 C25 116.32(19) . . . no
C15 C11 C25 116.43(7) . . . no
C11 C15 C22 116.43(19) . . . no
O1 C21 O14 126.8(2) . . . yes
O1 C21 C22 116.55(19) . . . yes
O14 C21 C22 116.69(8) . . . yes
C2 C22 C15 126.9(2) . . . no
C2 C22 C21 116.61(7) . . . no
C15 C22 C21 116.44(19) . . . no
O6 C24 O10 127.0(2) . . . yes
O6 C24 C25 116.57(8) . . . yes
O10 C24 C25 116.46(19) . . . yes
C7 C25 C11 127.2(2) . . . no
C7 C25 C24 116.33(19) . . . no
C11 C25 C24 116.50(7) . . . no
N4 C26 C41 100.82(6) . . . yes
C32 C29 C80 123.72(7) . . . no
C29 C32 C35 108.06(15) . . . no
C32 C35 C38 104.2(3) . . . no
C35 C38 C41 119.7(2) . . . no
C26 C41 C38 136.00(4) . . . no
C C80 C29 122.66(3) . . . no
C80 C H 109.00 . . . no
C80 C Ha 110.00 . . . no
C80 C Hb 110.00 . . . no
H C Ha 110.00 . . . no
H C Hb 110.00 . . . no
Ha C Hb 109.00 . . . no
C2 C7 H7 122.00 . . . no
C25 C7 H7 121.00 . . . no
C15 C11 H11 122.00 . . . no
C25 C11 H11 121.00 . . . no
C11 C15 H15 122.00 . . . no
C22 C15 H15 121.00 . . . no
N4 C26 H26 111.00 . . . no
N4 C26 H26A 112.00 . . . no
C41 C26 H26 112.00 . . . no
C41 C26 H26A 111.00 . . . no
H26 C26 H26A 109.00 . . . no
C32 C29 H29 106.00 . . . no
C32 C29 H29A 106.00 . . . no
C80 C29 H29 106.00 . . . no
C80 C29 H29A 105.00 . . . no
H29 C29 H29A 110.00 . . . no
C29 C32 H32 109.00 . . . no
C29 C32 H32A 110.00 . . . no
C35 C32 H32 110.00 . . . no
C35 C32 H32A 109.00 . . . no
H32 C32 H32A 110.00 . . . no
C32 C35 H35 111.00 . . . no
C32 C35 H35A 111.00 . . . no
C38 C35 H35 111.00 . . . no
C38 C35 H35A 111.00 . . . no
H35 C35 H35A 109.00 . . . no
C35 C38 H38 107.00 . . . no
C35 C38 H38A 107.00 . . . no
C41 C38 H38 107.00 . . . no
C41 C38 H38A 107.00 . . . no
H38 C38 H38A 109.00 . . . no
C26 C41 H41 102.00 . . . no
C26 C41 H41A 102.00 . . . no
C38 C41 H41 103.00 . . . no
C38 C41 H41A 102.00 . . . no
H41 C41 H41A 110.00 . . . no
C47 N44 C52 119.26(16) . . . yes
C45 N44 C47 122.08(11) . . . yes
C45 N44 C52 118.7(3) . . . yes
C C80 H80A 107.00 . . . no
H80 C80 H80A 110.00 . . . no
C29 C80 H80 106.00 . . . no
C29 C80 H80A 105.00 . . . no
C C80 H80 105.00 . . . no
O51 C45 N44 121.2(3) . . . yes
O51 C45 H45 119.00 . . . no
N44 C45 H45 120.00 . . . no
N44 C47 H47 109.00 . . . no
N44 C47 H47A 110.00 . . . no
N44 C47 H47B 109.00 . . . no
H47 C47 H47A 110.00 . . . no
H47 C47 H47B 109.00 . . . no
H47A C47 H47B 109.00 . . . no
N44 C52 H52 109.00 . . . no
N44 C52 H52A 110.00 . . . no
N44 C52 H52B 109.00 . . . no
H52 C52 H52A 109.00 . . . no
H52 C52 H52B 109.00 . . . no
H52A C52 H52B 109.00 . . . no
C57 N56 C59 121.85(18) . . . yes
C57 N56 C64 118.4(2) . . . yes
C59 N56 C64 119.73(14) . . . yes
O63 C57 N56 120.88(19) . . . yes
O63 C57 H57 120.00 . . . no
N56 C57 H57 119.00 . . . no
N56 C59 H59 110.00 . . . no
N56 C59 H59A 109.00 . . . no
N56 C59 H59B 109.00 . . . no
H59 C59 H59A 109.00 . . . no
H59 C59 H59B 110.00 . . . no
H59A C59 H59B 109.00 . . . no
N56 C64 H64 110.00 . . . no
N56 C64 H64A 110.00 . . . no
N56 C64 H64B 109.00 . . . no
H64 C64 H64A 108.00 . . . no
H64 C64 H64B 110.00 . . . no
H64A C64 H64B 110.00 . . . no
C69 N68 C71 122.25(10) . . . yes
C69 N68 C76 118.7(3) . . . yes
C71 N68 C76 119.05(17) . . . yes
O75 C69 N68 121.2(2) . . . yes
O75 C69 H69 119.00 . . . no
N68 C69 H69 119.00 . . . no
N68 C71 H71 109.00 . . . no
N68 C71 H71A 109.00 . . . no
N68 C71 H71B 109.00 . . . no
H71 C71 H71A 111.00 . . . no
H71 C71 H71B 109.00 . . . no
H71A C71 H71B 109.00 . . . no
N68 C76 H76 109.00 . . . no
N68 C76 H76A 111.00 . . . no
N68 C76 H76B 109.00 . . . no
H76 C76 H76A 109.00 . . . no
H76 C76 H76B 109.00 . . . no
H76A C76 H76B 109.00 . . . no
C85 N84 C87 121.8(3) . . . yes
C85 N84 C92 118.24(4) . . . yes
C87 N84 C92 120.0(2) . . . yes
O91 C85 N84 120.64(2) . . . yes
O91 C85 H85 120.00 . . . no
N84 C85 H85 119.00 . . . no
N84 C87 H87 110.00 . . . no
N84 C87 H87A 109.00 . . . no
N84 C87 H87B 110.00 . . . no
H87 C87 H87A 110.00 . . . no
H87 C87 H87B 109.00 . . . no
H87A C87 H87B 110.00 . . . no
N84 C92 H92 110.00 . . . no
N84 C92 H92A 109.00 . . . no
N84 C92 H92B 110.00 . . . no
H92 C92 H92A 109.00 . . . no
H92 C92 H92B 109.00 . . . no
H92A C92 H92B 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
O3 Zr18 O1 C21 179.23 . . . . no
O17 Zr18 O1 C21 -115.75 . . . . no
O20 Zr18 O1 C21 -36.97 . . . . no
O23 Zr18 O1 C21 -69.83 . . . . no
O96 Zr18 O1 C21 35.61 . . . . no
O14 Zr18 O1 C21 115.41 2_555 . . . no
O20 Zr18 O1 C21 68.51 2_555 . . . no
O14 Zr18 O20 Zr19 154.22 2_555 . . 6_554 no
O20 Zr18 O20 Zr19 60.15 2_555 . . 6_554 no
O14 Zr18 O20 Zr18 -80.84 . 3_555 . . no
O96 Zr18 O20 Zr18 -0.06 . 3_555 . . no
O1 Zr18 O20 Zr18 -34.27 3_555 3_555 . . no
O3 Zr18 O20 Zr18 -159.20 3_555 3_555 . . no
O17 Zr18 O20 Zr18 152.39 3_555 3_555 . . no
O20 Zr18 O20 Zr18 59.93 3_555 3_555 . . no
O23 Zr18 O20 Zr18 119.98 3_555 3_555 . . no
O14 Zr18 O20 Zr19 159.10 . 3_555 . 6_554 no
O1 Zr18 O96 Zr18 159.15 . . . 2_555 no
O3 Zr18 O96 Zr18 34.22 . . . 2_555 no
O20 Zr18 O14 C21 37.02 . 3_555 . . no
O96 Zr18 O14 C21 -35.51 . 3_555 . . no
O1 Zr18 O14 C21 -115.36 3_555 3_555 . . no
O3 Zr18 O14 C21 116.87 3_555 3_555 . . no
O17 Zr18 O14 C21 -179.31 3_555 3_555 . . no
O20 Zr18 O14 C21 -68.36 3_555 3_555 . . no
O23 Zr18 O14 C21 69.87 3_555 3_555 . . no
O1 Zr18 O20 Zr18 80.84 . . . 3_555 no
O3 Zr18 O20 Zr18 -154.05 . . . 3_555 no
O17 Zr18 O20 Zr18 160.01 . . . 3_555 no
O23 Zr18 O20 Zr18 -119.93 . . . 3_555 no
O96 Zr18 O20 Zr18 0.06 . . . 3_555 no
O14 Zr18 O20 Zr18 34.19 2_555 . . 3_555 no
O20 Zr18 O20 Zr18 -59.89 2_555 . . 3_555 no
O1 Zr18 O20 Zr19 -159.12 . . . 6_554 no
O3 Zr18 O20 Zr19 -34.01 . . . 6_554 no
O17 Zr18 O20 Zr19 -79.95 . . . 6_554 no
O23 Zr18 O20 Zr19 0.10 . . . 6_554 no
O96 Zr18 O20 Zr19 120.10 . . . 6_554 no
O23 Zr18 O96 Zr18 -59.92 . . . 2_555 no
O1 Zr18 O23 Zr19 154.20 . . . 4_444 no
O3 Zr18 O23 Zr19 -80.75 . . . 4_444 no
O17 Zr18 O23 Zr19 -159.78 . . . 4_444 no
O20 Zr18 O23 Zr19 120.04 . . . 4_444 no
O96 Zr18 O23 Zr19 60.02 . . . 4_444 no
O14 Zr18 O23 Zr19 -34.05 2_555 . . 4_444 no
O20 Zr18 O23 Zr19 0.07 2_555 . . 4_444 no
O1 Zr18 O23 Zr19 34.06 . . . 6_554 no
O3 Zr18 O23 Zr19 159.11 . . . 6_554 no
O17 Zr18 O23 Zr19 80.08 . . . 6_554 no
O20 Zr18 O23 Zr19 -0.10 . . . 6_554 no
O96 Zr18 O23 Zr19 -60.12 . . . 6_554 no
O17 Zr18 O96 Zr18 -152.31 . . . 2_555 no
O20 Zr18 O96 Zr18 -119.95 . . . 2_555 no
O14 Zr18 O96 Zr18 80.89 . 3_555 . . no
O20 Zr18 O96 Zr18 0.06 . 3_555 . . no
O1 Zr18 O96 Zr18 -80.97 . . . 3_555 no
O3 Zr18 O96 Zr18 154.10 . . . 3_555 no
O17 Zr18 O96 Zr18 -32.42 . . . 3_555 no
O20 Zr18 O96 Zr18 -0.06 . . . 3_555 no
O23 Zr18 O96 Zr18 59.96 . . . 3_555 no
O20 Zr18 O23 Zr19 -120.06 2_555 . . 6_554 no
O14 Zr18 O23 Zr19 -154.19 2_555 . . 6_554 no
O13 Zr19 O6 C24 -115.83 . . . . no
O9 Zr19 O10 C24 116.95 2_655 2_655 . . no
O23 Zr19 O20 Zr18 -120.02 3_555 6_554 . . no
O6 Zr19 O20 Zr18 32.68 6_554 6_554 . . no
O23 Zr19 O20 Zr18 -0.10 . 6_554 . . no
O9 Zr19 O6 C24 179.33 . . . . no
O20 Zr19 O23 Zr18 -0.08 2_555 4_444 . . no
O23 Zr19 O23 Zr18 -60.12 2_555 4_444 . . no
O97 Zr19 O6 C24 35.80 . . . . no
O10 Zr19 O6 C24 114.86 3_665 . . . no
O23 Zr19 O6 C24 67.46 7_555 . . . no
O20 Zr19 O6 C24 -68.63 8_555 . . . no
O23 Zr19 O6 C24 -36.99 8_555 . . . no
O97 Zr19 O10 C24 -35.76 . 2_655 . . no
O6 Zr19 O10 C24 -114.84 2_655 2_655 . . no
O9 Zr19 O23 Zr18 -33.99 6_554 6_554 . . no
O13 Zr19 O23 Zr18 -79.97 6_554 6_554 . . no
O20 Zr19 O23 Zr19 -119.95 . 6_554 . 4_444 no
O13 Zr19 O10 C24 -179.39 2_655 2_655 . . no
O23 Zr19 O10 C24 37.00 8_555 2_655 . . no
O9 Zr19 O20 Zr18 159.13 6_554 6_554 . . no
O13 Zr19 O20 Zr18 80.06 6_554 6_554 . . no
O23 Zr19 O20 Zr18 120.00 . 6_554 . 3_555 no
O6 Zr19 O23 Zr18 -152.87 4_444 4_444 . . no
O9 Zr19 O23 Zr18 80.76 4_444 4_444 . . no
O13 Zr19 O23 Zr18 32.27 4_444 4_444 . . no
O10 Zr19 O23 Zr18 159.66 6_554 4_444 . . no
O20 Zr19 O23 Zr18 0.10 . 6_554 . . no
O23 Zr19 O23 Zr18 60.15 3_555 6_554 . . no
O6 Zr19 O23 Zr18 -159.66 6_554 6_554 . . no
O6 Zr19 O97 Zr19 -80.37 . . . 2_655 no
O9 Zr19 O97 Zr19 154.10 . . . 2_655 no
O13 Zr19 O97 Zr19 -32.37 . . . 2_655 no
O6 Zr19 O97 Zr19 159.72 . . . 3_665 no
O9 Zr19 O97 Zr19 34.19 . . . 3_665 no
O13 Zr19 O97 Zr19 -152.28 . . . 3_665 no
O10 Zr19 O97 Zr19 80.33 . 2_655 . . no
Zr18 O1 C21 O14 1.59 . . . . no
Zr18 O1 C21 C22 179.96 . . . . no
Zr19 O6 C24 C25 -179.93 . . . . no
Zr19 O6 C24 O10 1.39 . . . . no
Zr19 O10 C24 O6 -1.43 2_655 . . . no
Zr19 O10 C24 C25 179.89 2_655 . . . no
Zr18 O14 C21 O1 -1.67 3_555 . . . no
Zr18 O14 C21 C22 179.97 3_555 . . . no
C2 N4 C26 C41 147.16 . . . . no
C26 N4 C2 C7 134.14 . . . . no
C26 N4 C2 C22 -47.99 . . . . no
N4 C2 C22 C21 0.03 . . . . no
C7 C2 C22 C15 -3.47 . . . . no
C7 C2 C22 C21 177.98 . . . . no
N4 C2 C22 C15 178.58 . . . . no
C22 C2 C7 C25 3.19 . . . . no
N4 C2 C7 C25 -178.80 . . . . no
C2 C7 C25 C24 178.07 . . . . no
C2 C7 C25 C11 -3.69 . . . . no
C15 C11 C25 C7 3.69 . . . . no
C15 C11 C25 C24 -178.07 . . . . no
C25 C11 C15 C22 -3.19 . . . . no
C11 C15 C22 C21 -177.98 . . . . no
C11 C15 C22 C2 3.47 . . . . no
O1 C21 C22 C15 -178.62 . . . . no
O14 C21 C22 C2 178.62 . . . . no
O1 C21 C22 C2 0.08 . . . . no
O14 C21 C22 C15 -0.08 . . . . no
O6 C24 C25 C7 -0.19 . . . . no
O10 C24 C25 C7 178.63 . . . . no
O10 C24 C25 C11 0.20 . . . . no
O6 C24 C25 C11 -178.62 . . . . no
N4 C26 C41 C38 76.02 . . . . no
C80 C29 C32 C35 131.79 . . . . no
C32 C29 C80 C -143.92 . . . . no
C29 C32 C35 C38 132.80 . . . . no
C32 C35 C38 C41 119.93 . . . . no
C35 C38 C41 C26 135.28 . . . . 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)
#
C H O1 0.9700 1.9000 2.731(11) 142.00 3_565 yes
C H N4 0.9700 2.4000 3.079(13) 127.00 3_565 yes
C Hb O17 0.9800 2.5400 3.296(14) 134.00 3_565 yes
C7 H7 O6 0.9300 2.3900 2.718(11) 101.00 . yes
C11 H11 O10 0.9300 2.3900 2.718(11) 101.00 . yes
C15 H15 O14 0.9300 2.3900 2.721(11) 101.00 . yes
C26 H26A O1 0.9800 1.5700 2.154(9) 113.00 . yes
C26 H26A O17 0.9800 1.9600 2.643(11) 124.00 . yes
C29 H29 N4 0.9900 2.1900 2.702(11) 111.00 3_565 yes
C35 H35 O3 0.9900 2.2600 3.161(13) 150.00 . yes
C41 H41 O3 0.9900 2.0800 2.991(12) 152.00 . yes
C41 H41 O17 0.9900 2.3400 2.987(12) 122.00 . yes
C41 H41A O1 0.9800 2.3500 2.697(11) 100.00 . yes
C41 H41A O14 0.9800 1.9700 2.698(11) 129.00 2_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_DODECMOF
_database_code_depnum_ccdc_archive 'CCDC 2176059'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C19.40 H26.75 N O10.67 Zr2, 0.38(C6 H14 N2 O2), 0.76(C3 H7 N O)'

_chemical_formula_structural     ?
_chemical_formula_sum            'C23.96 H37.39 N2.52 O12.19 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         738.18
_chemical_compound_source        'see text'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.66(3)
_cell_length_b                   14.66(3)
_cell_length_c                   35.98(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6697(31)
_cell_formula_units_Z            9
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3386.6
_exptl_absorpt_coefficient_mu    6.305
_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
Zr1 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr2 Zr Uiso 0.58577 0.41413 0.29323 1.000 0.0500 . . . .
O3 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O4 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O5 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O6 O Uiso 0.61387 0.57843 0.30723 1.000 0.0500 . . . .
O7 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O8 O Uiso 0.43317 0.38623 0.30723 1.000 0.0500 . . . .
O9 O Uiso 0.18110 0.01140 0.09020 1.000 0.0500 . . . .
O10 O Uiso 0.23350 0.28640 0.02610 1.000 0.0500 . . . .
O11 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O12 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O115 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O116 O Uiso 0.66667 0.33333 0.27303 1.000 0.0500 . . . .
N13 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C14 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C15 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C16 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C17 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C18 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C19 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C20 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C21 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C22 C Uiso 0.27360 0.33830 0.09710 0.950 0.0500 . . . .
C23 C Uiso -0.11864 0.39754 0.11425 0.950 0.0500 . . . .
C24 C Uiso -0.00161 0.45508 0.12510 0.950 0.0500 . . . .
C25 C Uiso 0.06075 0.44365 0.09285 0.950 0.0500 . . . .
C26 C Uiso 0.14710 0.43100 0.11200 0.950 0.0500 . . . .
C27 C Uiso 0.17520 0.35020 0.09720 0.950 0.0500 . . . .
O28 O Uiso 0.33530 0.51640 0.26470 0.380 0.0500 . . . .
C29 C Uiso -0.16960 0.30151 0.08809 0.950 0.0500 . . . .
C30 C Uiso -0.29000 0.23599 0.08167 0.950 0.0500 . . . .
C31 C Uiso -0.32591 0.11836 0.07781 0.950 0.0500 . . . .
C51 C Uiso -0.34063 0.04619 0.04467 0.950 0.0500 . . . .
C52 C Uiso -0.44322 -0.05757 0.03726 0.950 0.0500 . . . .
C53 C Uiso -0.51979 -0.15033 0.06184 0.950 0.0500 . . . .
N32 N Uiso 0.35390 0.51380 0.20140 0.380 0.0500 . . . .
C33 C Uiso 0.37340 0.56550 0.23640 0.380 0.0500 . . . .
C34 C Uiso 0.28000 0.40210 0.19720 0.380 0.0500 . . . .
C35 C Uiso 0.41000 0.57470 0.16930 0.380 0.0500 . . . .
O36 O Uiso 0.10527 0.08033 0.23113 0.380 0.0500 . . . .
N37 N Uiso 0.24447 0.15833 0.27123 0.380 0.0500 . . . .
C38 C Uiso 0.14797 0.07223 0.25843 0.380 0.0500 . . . .
C39 C Uiso 0.29057 0.26193 0.25423 0.380 0.0500 . . . .
C40 C Uiso 0.29727 0.14103 0.30143 0.380 0.0500 . . . .
O41 O Uiso 0.10947 0.44983 0.26843 0.380 0.0500 . . . .
N42 N Uiso 0.16407 0.51663 0.32723 0.380 0.0500 . . . .
C43 C Uiso 0.15967 0.45493 0.29573 0.380 0.0500 . . . .
C44 C Uiso 0.10137 0.56773 0.32963 0.380 0.0500 . . . .
C45 C Uiso 0.23347 0.52853 0.35723 0.380 0.0500 . . . .
O46 O Uiso -0.02300 0.08731 0.35525 0.380 0.0500 . . . .
N47 N Uiso 0.06918 0.22185 0.31426 0.380 0.0500 . . . .
C48 C Uiso 0.01907 0.11453 0.32519 0.380 0.0500 . . . .
C49 C Uiso 0.08097 0.30431 0.33973 0.380 0.0500 . . . .
C50 C Uiso 0.10868 0.24838 0.27666 0.380 0.0500 . . . .
H59 H Uiso 0.38959 0.34693 0.19791 1.000 0.0500 . . . .
H60 H Uiso 0.38963 0.04272 0.19793 1.000 0.0500 . . . .
H61 H Uiso 0.28241 -0.01098 0.13832 1.000 0.0500 . . . .
H62 H Uiso 0.26387 0.27431 0.07678 0.950 0.0500 . . . .
H63 H Uiso 0.34995 0.41522 0.09149 0.950 0.0500 . . . .
H64 H Uiso -0.13575 0.45931 0.10207 0.950 0.0500 . . . .
H65 H Uiso -0.16918 0.36528 0.14028 0.950 0.0500 . . . .
H66 H Uiso 0.00971 0.41804 0.15127 0.950 0.0500 . . . .
H67 H Uiso 0.02628 0.54192 0.13034 0.950 0.0500 . . . .
H68 H Uiso 0.09729 0.51766 0.07487 0.950 0.0500 . . . .
H69 H Uiso 0.00599 0.37157 0.07552 0.950 0.0500 . . . .
H70 H Uiso 0.12406 0.41167 0.14243 0.950 0.0500 . . . .
H71 H Uiso 0.22471 0.50905 0.11095 0.950 0.0500 . . . .
H72 H Uiso 0.14910 0.33883 0.06692 0.950 0.0500 . . . .
H73 H Uiso 0.12159 0.27025 0.11059 0.950 0.0500 . . . .
H74 H Uiso -0.14286 0.24447 0.09780 0.950 0.0500 . . . .
H75 H Uiso -0.13780 0.32730 0.05876 0.950 0.0500 . . . .
H76 H Uiso -0.31095 0.26438 0.05525 0.950 0.0500 . . . .
H77 H Uiso -0.33282 0.24683 0.10623 0.950 0.0500 . . . .
H78 H Uiso -0.40378 0.07595 0.09358 0.950 0.0500 . . . .
H79 H Uiso -0.27017 0.10005 0.09408 0.950 0.0500 . . . .
H108 H Uiso -0.27457 0.02651 0.04616 0.950 0.0500 . . . .
H109 H Uiso -0.32939 0.09136 0.01769 0.950 0.0500 . . . .
H110 H Uiso -0.42341 -0.09575 0.01335 0.950 0.0500 . . . .
H111 H Uiso -0.50483 -0.03973 0.02540 0.950 0.0500 . . . .
H112 H Uiso -0.48470 -0.20284 0.06805 0.950 0.0500 . . . .
H113 H Uiso -0.59815 -0.19821 0.04672 0.950 0.0500 . . . .
H114 H Uiso -0.53331 -0.11876 0.08898 0.950 0.0500 . . . .
H80 H Uiso 0.42604 0.65490 0.23745 0.380 0.0500 . . . .
H81 H Uiso 0.31427 0.35498 0.21040 0.380 0.0500 . . . .
H82 H Uiso 0.26502 0.38182 0.16642 0.380 0.0500 . . . .
H83 H Uiso 0.20255 0.38159 0.21147 0.380 0.0500 . . . .
H84 H Uiso 0.35218 0.57979 0.14938 0.380 0.0500 . . . .
H85 H Uiso 0.45018 0.53502 0.15475 0.380 0.0500 . . . .
H86 H Uiso 0.47205 0.65750 0.17835 0.380 0.0500 . . . .
H87 H Uiso 0.11101 -0.00535 0.27442 0.380 0.0500 . . . .
H88 H Uiso 0.27378 0.25298 0.22313 0.380 0.0500 . . . .
H89 H Uiso 0.37945 0.30629 0.25902 0.380 0.0500 . . . .
H90 H Uiso 0.25468 0.30788 0.26718 0.380 0.0500 . . . .
H91 H Uiso 0.38619 0.19015 0.29713 0.380 0.0500 . . . .
H92 H Uiso 0.27269 0.05390 0.30272 0.380 0.0500 . . . .
H93 H Uiso 0.27506 0.16523 0.32854 0.380 0.0500 . . . .
H94 H Uiso 0.20409 0.40944 0.29612 0.380 0.0500 . . . .
H95 H Uiso 0.02656 0.51588 0.34618 0.380 0.0500 . . . .
H96 H Uiso 0.07928 0.58035 0.30049 0.380 0.0500 . . . .
H97 H Uiso 0.14890 0.64719 0.34410 0.380 0.0500 . . . .
H98 H Uiso 0.31762 0.59064 0.34961 0.380 0.0500 . . . .
H99 H Uiso 0.22975 0.45002 0.36266 0.380 0.0500 . . . .
H100 H Uiso 0.20826 0.55439 0.38328 0.380 0.0500 . . . .
H101 H Uiso 0.01864 0.05362 0.30536 0.380 0.0500 . . . .
H102 H Uiso 0.00000 0.29341 0.34643 0.380 0.0500 . . . .
H104 H Uiso 0.12012 0.29934 0.36642 0.380 0.0500 . . . .
H105 H Uiso 0.04430 0.24474 0.25785 0.380 0.0500 . . . .
H106 H Uiso 0.13288 0.18983 0.26643 0.380 0.0500 . . . .
H107 H Uiso 0.17996 0.33146 0.27608 0.380 0.0500 . . . .
H103 H Uiso 0.13202 0.38474 0.32628 0.380 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
Zr1 O3 2.291(5) . . yes
Zr1 O4 2.289(5) . . yes
Zr1 O10 2.124(5) . . yes
Zr1 O11 2.173(5) . . yes
Zr1 O12 2.162(5) . . yes
Zr1 O115 2.177(5) . . yes
Zr1 O9 2.292(5) . 2_555 yes
Zr1 O11 2.177(5) . 2_555 yes
Zr2 O5 2.175(5) . . yes
Zr2 O6 2.288(5) . . yes
Zr2 O8 2.124(5) . . yes
Zr2 O116 2.178(5) . . yes
Zr2 O7 2.176(5) . 3_665 yes
Zr2 O12 2.177(5) . 7_555 yes
Zr2 O11 2.163(5) . 8_555 yes
Zr2 O12 2.174(5) . 8_555 yes
O3 C18 1.299(3) . . yes
O5 C20 1.296(3) . . yes
O7 C20 1.296(3) . . yes
O9 C18 1.297(3) . . yes
O10 H108 1.3100 . 3_555 no
N13 C22 1.456(3) . . yes
N13 C14 1.430(3) . . yes
C14 C15 1.400(3) . . no
C14 C19 1.386(3) . . no
C15 C21 1.388(3) . . no
C16 C17 1.400(3) . . no
C16 C21 1.385(3) . . no
C17 C19 1.389(3) . . no
C18 C19 1.524(3) . . no
C20 C21 1.527(3) . . no
C22 C27 1.537(3) . . no
C23 C29 1.541(3) . . no
C23 C24 1.536(3) . . no
C24 C25 1.537(3) . . no
C25 C26 1.532(3) . . no
C26 C27 1.531(3) . . no
O28 C33 1.210(3) . . yes
C29 C30 1.548(3) . . no
C30 C31 1.537(3) . . no
C31 C51 1.536(3) . . no
C51 C52 1.536(3) . . no
C52 C53 1.538(3) . . no
C15 H59 1.1400 . . no
C16 H60 1.1400 . . no
C17 H61 1.1400 . . no
C22 H63 1.1400 . . no
C22 H62 1.1400 . . no
C23 H64 1.1400 . . no
C23 H65 1.1400 . . no
C24 H67 1.1400 . . no
C24 H66 1.1400 . . no
C25 H68 1.1400 . . no
C25 H69 1.1400 . . no
C26 H70 1.1400 . . no
C26 H71 1.1400 . . no
C27 H73 1.1400 . . no
C27 H72 1.1400 . . no
C29 H75 1.1400 . . no
C29 H74 1.1400 . . no
C30 H76 1.1400 . . no
C30 H77 1.1400 . . no
C31 H78 1.1400 . . no
C31 H79 1.1400 . . no
N32 C33 1.423(3) . . yes
N32 C34 1.451(3) . . yes
N32 C35 1.440(3) . . yes
C51 H108 1.1400 . . no
C51 H109 1.1400 . . no
C52 H110 1.1400 . . no
C52 H111 1.1400 . . no
C53 H113 1.1400 . . no
C53 H114 1.1400 . . no
C53 H112 1.1400 . . no
O36 C38 1.202(3) . . yes
C33 H80 1.1400 . . no
C34 H82 1.1400 . . no
C34 H83 1.1400 . . no
C34 H81 1.1400 . . no
C35 H85 1.1400 . . no
C35 H86 1.1400 . . no
C35 H84 1.1400 . . no
N37 C38 1.422(3) . . yes
N37 C39 1.453(3) . . yes
N37 C40 1.429(3) . . yes
O41 C43 1.207(3) . . yes
C38 H87 1.1400 . . no
C39 H89 1.1400 . . no
C39 H90 1.1400 . . no
C39 H88 1.1400 . . no
C40 H92 1.1400 . . no
C40 H93 1.1400 . . no
C40 H91 1.1400 . . no
N42 C43 1.431(3) . . yes
N42 C44 1.450(3) . . yes
N42 C45 1.433(3) . . yes
O46 C48 1.210(3) . . yes
C43 H94 1.1400 . . no
C44 H96 1.1400 . . no
C44 H97 1.1400 . . no
C44 H95 1.1400 . . no
C45 H99 1.1400 . . no
C45 H100 1.1400 . . no
C45 H98 1.1400 . . no
N47 C48 1.419(3) . . yes
N47 C49 1.457(3) . . yes
N47 C50 1.446(3) . . yes
C48 H101 1.1400 . . no
C49 H102 1.1400 . . no
C49 H104 1.1400 . . no
C50 H105 1.1400 . . no
C50 H106 1.1400 . . no
C50 H107 1.1400 . . 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
O3 Zr1 O4 121.24(5) . . . yes
O3 Zr1 O10 76.71(12) . . . yes
O3 Zr1 O11 77.34(12) . . . yes
O3 Zr1 O12 141.92(9) . . . yes
O3 Zr1 O115 77.29(7) . . . yes
O3 Zr1 O9 76.02(17) . . 2_555 yes
O3 Zr1 O11 141.74(4) . . 2_555 yes
O4 Zr1 O10 76.57(15) . . . yes
O4 Zr1 O11 141.90(7) . . . yes
O4 Zr1 O12 77.30(4) . . . yes
O4 Zr1 O115 141.78(11) . . . yes
O4 Zr1 O9 76.07(8) . . 2_555 yes
O4 Zr1 O11 77.30(11) . . 2_555 yes
O10 Zr1 O11 76.41(17) . . . yes
O10 Zr1 O12 76.32(4) . . . yes
O10 Zr1 O115 141.50(4) . . . yes
O9 Zr1 O10 122.45(9) 2_555 . . yes
O10 Zr1 O11 141.40(9) . . 2_555 yes
O11 Zr1 O12 70.56(5) . . . yes
O11 Zr1 O115 70.53(14) . . . yes
O9 Zr1 O11 141.80(4) 2_555 . . yes
O11 Zr1 O11 109.47(14) . . 2_555 yes
O12 Zr1 O115 109.47(5) . . . yes
O9 Zr1 O12 141.83(8) 2_555 . . yes
O11 Zr1 O12 70.56(5) 2_555 . . yes
O9 Zr1 O115 77.25(9) 2_555 . . yes
O11 Zr1 O115 70.46(5) 2_555 . . yes
O9 Zr1 O11 77.25(14) 2_555 . 2_555 yes
O5 Zr2 O6 122.16(5) . . . yes
O5 Zr2 O8 77.05(11) . . . yes
O5 Zr2 O116 76.57(13) . . . yes
O5 Zr2 O7 76.84(15) . . 3_665 yes
O5 Zr2 O12 141.42(1) . . 7_555 yes
O5 Zr2 O11 141.55(7) . . 8_555 yes
O5 Zr2 O12 76.58(11) . . 8_555 yes
O6 Zr2 O8 76.61(1) . . . yes
O6 Zr2 O116 141.80(7) . . . yes
O6 Zr2 O7 76.47(11) . . 3_665 yes
O6 Zr2 O12 77.33(6) . . 7_555 yes
O6 Zr2 O11 77.33(4) . . 8_555 yes
O6 Zr2 O12 141.91(10) . . 8_555 yes
O8 Zr2 O116 141.45(7) . . . yes
O7 Zr2 O8 123.37(5) 3_665 . . yes
O8 Zr2 O12 141.43(10) . . 7_555 yes
O8 Zr2 O11 76.33(4) . . 8_555 yes
O8 Zr2 O12 76.39(6) . . 8_555 yes
O7 Zr2 O116 76.55(13) 3_665 . . yes
O12 Zr2 O116 70.45(14) 7_555 . . yes
O11 Zr2 O116 109.43(5) 8_555 . . yes
O12 Zr2 O116 70.49(14) 8_555 . . yes
O7 Zr2 O12 76.53(11) 3_665 . 7_555 yes
O7 Zr2 O11 141.52(7) 3_665 . 8_555 yes
O7 Zr2 O12 141.46(1) 3_665 . 8_555 yes
O11 Zr2 O12 70.56(5) 8_555 . 7_555 yes
O12 Zr2 O12 109.43(5) 7_555 . 8_555 yes
O11 Zr2 O12 70.54(5) 8_555 . 8_555 yes
Zr1 O3 C18 132.19(6) . . . yes
Zr2 O5 C20 133.01(3) . . . yes
Zr2 O7 C20 133.03(6) 2_655 . . yes
Zr1 O9 C18 132.24(3) 3_555 . . yes
Zr1 O11 Zr1 109.57(14) . . 3_555 yes
Zr1 O11 Zr2 109.47(5) . . 6_554 yes
Zr1 O11 Zr2 109.44(5) 3_555 . 6_554 yes
Zr1 O12 Zr2 109.44(5) . . 4_444 yes
Zr1 O12 Zr2 109.43(5) . . 6_554 yes
Zr2 O12 Zr2 109.62(14) 4_444 . 6_554 yes
Zr1 O115 Zr1 109.44(5) . . 2_555 yes
Zr1 O115 Zr1 109.44(14) . . 3_555 yes
Zr1 O115 Zr1 109.44(14) 2_555 . 3_555 yes
Zr2 O116 Zr2 109.45(14) . . 2_655 yes
Zr2 O116 Zr2 109.45(14) . . 3_665 yes
Zr2 O116 Zr2 109.45(5) 2_655 . 3_665 yes
Zr1 O10 H108 107.00 . . 3_555 no
C14 N13 C22 132.69(2) . . . yes
N13 C14 C19 123.05(12) . . . yes
C15 C14 C19 116.54(4) . . . no
N13 C14 C15 120.38(10) . . . yes
C14 C15 C21 116.31(9) . . . no
C17 C16 C21 116.42(4) . . . no
C16 C17 C19 116.42(9) . . . no
O3 C18 O9 126.77(12) . . . yes
O9 C18 C19 116.68(4) . . . yes
O3 C18 C19 116.54(10) . . . yes
C14 C19 C17 126.96(12) . . . no
C14 C19 C18 116.60(4) . . . no
C17 C19 C18 116.43(10) . . . no
O5 C20 O7 126.98(12) . . . yes
O5 C20 C21 116.56(4) . . . yes
O7 C20 C21 116.45(10) . . . yes
C15 C21 C20 116.32(10) . . . no
C16 C21 C20 116.49(4) . . . no
C15 C21 C16 127.17(12) . . . no
N13 C22 C27 100.83(3) . . . yes
C24 C23 C29 123.72(2) . . . no
C23 C24 C25 108.06(13) . . . no
C24 C25 C26 104.25(15) . . . no
C25 C26 C27 119.70(8) . . . no
C22 C27 C26 136.00(2) . . . no
C23 C29 C30 122.66(2) . . . no
C29 C30 C31 110.75(5) . . . no
C30 C31 C51 133.97(7) . . . no
C31 C51 C52 123.21(8) . . . no
C51 C52 C53 134.13(10) . . . no
C14 C15 H59 120.00 . . . no
C21 C15 H59 124.00 . . . no
C17 C16 H60 120.00 . . . no
C21 C16 H60 124.00 . . . no
C16 C17 H61 120.00 . . . no
C19 C17 H61 124.00 . . . no
N13 C22 H62 111.00 . . . no
N13 C22 H63 109.00 . . . no
C27 C22 H62 111.00 . . . no
C27 C22 H63 114.00 . . . no
H62 C22 H63 111.00 . . . no
C24 C23 H64 107.00 . . . no
C24 C23 H65 110.00 . . . no
C29 C23 H64 107.00 . . . no
C29 C23 H65 102.00 . . . no
H64 C23 H65 107.00 . . . no
C23 C24 H66 110.00 . . . no
C23 C24 H67 109.00 . . . no
C25 C24 H66 110.00 . . . no
C25 C24 H67 110.00 . . . no
H66 C24 H67 110.00 . . . no
C24 C25 H68 110.00 . . . no
C24 C25 H69 109.00 . . . no
C26 C25 H68 110.00 . . . no
C26 C25 H69 112.00 . . . no
H68 C25 H69 110.00 . . . no
C25 C26 H70 108.00 . . . no
C25 C26 H71 109.00 . . . no
C27 C26 H70 108.00 . . . no
C27 C26 H71 104.00 . . . no
H70 C26 H71 108.00 . . . no
C22 C27 H72 104.00 . . . no
C22 C27 H73 95.00 . . . no
C26 C27 H72 104.00 . . . no
C26 C27 H73 110.00 . . . no
H72 C27 H73 104.00 . . . no
C23 C29 H74 107.00 . . . no
C23 C29 H75 109.00 . . . no
C30 C29 H74 107.00 . . . no
C30 C29 H75 103.00 . . . no
H74 C29 H75 107.00 . . . no
C29 C30 H76 109.00 . . . no
C29 C30 H77 110.00 . . . no
C31 C30 H76 109.00 . . . no
C31 C30 H77 109.00 . . . no
H76 C30 H77 109.00 . . . no
C30 C31 H78 105.00 . . . no
C30 C31 H79 109.00 . . . no
C51 C31 H78 105.00 . . . no
C51 C31 H79 96.00 . . . no
H78 C31 H79 105.00 . . . no
C34 N32 C35 119.28(9) . . . yes
C33 N32 C34 122.09(6) . . . yes
C33 N32 C35 118.63(14) . . . yes
C31 C51 H108 107.00 . . . no
H108 C51 H109 107.00 . . . no
C52 C51 H109 102.00 . . . no
C31 C51 H109 109.00 . . . no
C52 C51 H108 107.00 . . . no
C51 C52 H110 105.00 . . . no
C51 C52 H111 109.00 . . . no
C53 C52 H110 105.00 . . . no
C53 C52 H111 96.00 . . . no
H110 C52 H111 105.00 . . . no
C52 C53 H114 109.00 . . . no
H112 C53 H114 110.00 . . . no
H113 C53 H114 109.00 . . . no
H112 C53 H113 109.00 . . . no
C52 C53 H112 109.00 . . . no
C52 C53 H113 110.00 . . . no
O28 C33 N32 121.17(14) . . . yes
O28 C33 H80 120.00 . . . no
N32 C33 H80 119.00 . . . no
N32 C34 H81 109.00 . . . no
N32 C34 H82 109.00 . . . no
N32 C34 H83 109.00 . . . no
H81 C34 H82 109.00 . . . no
H81 C34 H83 110.00 . . . no
H82 C34 H83 109.00 . . . no
N32 C35 H84 109.00 . . . no
N32 C35 H85 109.00 . . . no
N32 C35 H86 110.00 . . . no
H84 C35 H85 110.00 . . . no
H84 C35 H86 109.00 . . . no
H85 C35 H86 109.00 . . . no
C38 N37 C39 121.87(9) . . . yes
C38 N37 C40 118.41(11) . . . yes
C39 N37 C40 119.72(7) . . . yes
O36 C38 N37 120.88(10) . . . yes
O36 C38 H87 120.00 . . . no
N37 C38 H87 119.00 . . . no
N37 C39 H88 109.00 . . . no
N37 C39 H89 109.00 . . . no
N37 C39 H90 110.00 . . . no
H88 C39 H89 109.00 . . . no
H88 C39 H90 109.00 . . . no
H89 C39 H90 110.00 . . . no
N37 C40 H91 110.00 . . . no
N37 C40 H92 109.00 . . . no
N37 C40 H93 109.00 . . . no
H91 C40 H92 109.00 . . . no
H91 C40 H93 109.00 . . . no
H92 C40 H93 110.00 . . . no
C43 N42 C44 122.26(7) . . . yes
C43 N42 C45 118.58(11) . . . yes
C44 N42 C45 119.16(9) . . . yes
O41 C43 N42 121.13(11) . . . yes
O41 C43 H94 119.00 . . . no
N42 C43 H94 120.00 . . . no
N42 C44 H95 109.00 . . . no
N42 C44 H96 110.00 . . . no
N42 C44 H97 109.00 . . . no
H95 C44 H96 109.00 . . . no
H95 C44 H97 110.00 . . . no
H96 C44 H97 109.00 . . . no
N42 C45 H98 110.00 . . . no
N42 C45 H99 109.00 . . . no
N42 C45 H100 109.00 . . . no
H98 C45 H99 109.00 . . . no
H98 C45 H100 109.00 . . . no
H99 C45 H100 110.00 . . . no
C48 N47 C49 121.77(14) . . . yes
C48 N47 C50 118.24(2) . . . yes
C49 N47 C50 119.99(11) . . . yes
O46 C48 N47 120.63(2) . . . yes
O46 C48 H101 120.00 . . . no
N47 C48 H101 119.00 . . . no
N47 C49 H102 109.00 . . . no
N47 C49 H104 109.00 . . . no
H102 C49 H104 110.00 . . . no
N47 C50 H105 109.00 . . . no
N47 C50 H106 109.00 . . . no
N47 C50 H107 110.00 . . . no
H105 C50 H106 110.00 . . . no
H105 C50 H107 109.00 . . . no
H106 C50 H107 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
O4 Zr1 O3 C18 179.23 . . . . no
O10 Zr1 O3 C18 -115.76 . . . . no
O11 Zr1 O3 C18 -36.97 . . . . no
O12 Zr1 O3 C18 -69.84 . . . . no
O115 Zr1 O3 C18 35.60 . . . . no
O9 Zr1 O3 C18 115.41 2_555 . . . no
O11 Zr1 O3 C18 68.50 2_555 . . . no
O9 Zr1 O11 Zr2 154.21 2_555 . . 6_554 no
O11 Zr1 O11 Zr2 60.16 2_555 . . 6_554 no
O9 Zr1 O11 Zr1 -80.87 . 3_555 . . no
O115 Zr1 O11 Zr1 -0.06 . 3_555 . . no
O3 Zr1 O11 Zr1 -34.27 3_555 3_555 . . no
O4 Zr1 O11 Zr1 -159.21 3_555 3_555 . . no
O10 Zr1 O11 Zr1 152.39 3_555 3_555 . . no
O11 Zr1 O11 Zr1 59.90 3_555 3_555 . . no
O12 Zr1 O11 Zr1 119.96 3_555 3_555 . . no
O9 Zr1 O11 Zr2 159.09 . 3_555 . 6_554 no
O3 Zr1 O115 Zr1 159.15 . . . 2_555 no
O4 Zr1 O115 Zr1 34.20 . . . 2_555 no
O11 Zr1 O9 C18 37.02 . 3_555 . . no
O115 Zr1 O9 C18 -35.50 . 3_555 . . no
O3 Zr1 O9 C18 -115.36 3_555 3_555 . . no
O4 Zr1 O9 C18 116.88 3_555 3_555 . . no
O10 Zr1 O9 C18 -179.31 3_555 3_555 . . no
O11 Zr1 O9 C18 -68.35 3_555 3_555 . . no
O12 Zr1 O9 C18 69.87 3_555 3_555 . . no
O3 Zr1 O11 Zr1 80.87 . . . 3_555 no
O4 Zr1 O11 Zr1 -154.05 . . . 3_555 no
O10 Zr1 O11 Zr1 160.02 . . . 3_555 no
O12 Zr1 O11 Zr1 -119.92 . . . 3_555 no
O115 Zr1 O11 Zr1 0.06 . . . 3_555 no
O9 Zr1 O11 Zr1 34.19 2_555 . . 3_555 no
O11 Zr1 O11 Zr1 -59.86 2_555 . . 3_555 no
O3 Zr1 O11 Zr2 -159.11 . . . 6_554 no
O4 Zr1 O11 Zr2 -34.03 . . . 6_554 no
O10 Zr1 O11 Zr2 -79.96 . . . 6_554 no
O12 Zr1 O11 Zr2 0.10 . . . 6_554 no
O115 Zr1 O11 Zr2 120.08 . . . 6_554 no
O12 Zr1 O115 Zr1 -59.94 . . . 2_555 no
O3 Zr1 O12 Zr2 154.20 . . . 4_444 no
O4 Zr1 O12 Zr2 -80.75 . . . 4_444 no
O10 Zr1 O12 Zr2 -159.78 . . . 4_444 no
O11 Zr1 O12 Zr2 120.04 . . . 4_444 no
O115 Zr1 O12 Zr2 60.02 . . . 4_444 no
O9 Zr1 O12 Zr2 -34.05 2_555 . . 4_444 no
O11 Zr1 O12 Zr2 0.08 2_555 . . 4_444 no
O3 Zr1 O12 Zr2 34.06 . . . 6_554 no
O4 Zr1 O12 Zr2 159.11 . . . 6_554 no
O10 Zr1 O12 Zr2 80.08 . . . 6_554 no
O11 Zr1 O12 Zr2 -0.10 . . . 6_554 no
O115 Zr1 O12 Zr2 -60.12 . . . 6_554 no
O10 Zr1 O115 Zr1 -152.32 . . . 2_555 no
O11 Zr1 O115 Zr1 -119.98 . . . 2_555 no
O9 Zr1 O115 Zr1 80.86 . 3_555 . . no
O11 Zr1 O115 Zr1 0.06 . 3_555 . . no
O3 Zr1 O115 Zr1 -80.93 . . . 3_555 no
O4 Zr1 O115 Zr1 154.12 . . . 3_555 no
O10 Zr1 O115 Zr1 -32.41 . . . 3_555 no
O11 Zr1 O115 Zr1 -0.06 . . . 3_555 no
O12 Zr1 O115 Zr1 59.98 . . . 3_555 no
O11 Zr1 O12 Zr2 -120.06 2_555 . . 6_554 no
O9 Zr1 O12 Zr2 -154.19 2_555 . . 6_554 no
O8 Zr2 O5 C20 -115.84 . . . . no
O6 Zr2 O7 C20 116.96 2_655 2_655 . . no
O12 Zr2 O11 Zr1 -120.02 3_555 6_554 . . no
O5 Zr2 O11 Zr1 32.68 6_554 6_554 . . no
O12 Zr2 O11 Zr1 -0.10 . 6_554 . . no
O6 Zr2 O5 C20 179.33 . . . . no
O11 Zr2 O12 Zr1 -0.08 2_555 4_444 . . no
O12 Zr2 O12 Zr1 -60.14 2_555 4_444 . . no
O116 Zr2 O5 C20 35.80 . . . . no
O7 Zr2 O5 C20 114.86 3_665 . . . no
O12 Zr2 O5 C20 67.45 7_555 . . . no
O11 Zr2 O5 C20 -68.64 8_555 . . . no
O12 Zr2 O5 C20 -36.98 8_555 . . . no
O116 Zr2 O7 C20 -35.75 . 2_655 . . no
O5 Zr2 O7 C20 -114.83 2_655 2_655 . . no
O6 Zr2 O12 Zr1 -34.01 6_554 6_554 . . no
O8 Zr2 O12 Zr1 -79.97 6_554 6_554 . . no
O11 Zr2 O12 Zr2 -119.93 . 6_554 . 4_444 no
O8 Zr2 O7 C20 -179.39 2_655 2_655 . . no
O12 Zr2 O7 C20 37.00 8_555 2_655 . . no
O6 Zr2 O11 Zr1 159.13 6_554 6_554 . . no
O8 Zr2 O11 Zr1 80.06 6_554 6_554 . . no
O12 Zr2 O11 Zr1 120.00 . 6_554 . 3_555 no
O5 Zr2 O12 Zr1 -152.86 4_444 4_444 . . no
O6 Zr2 O12 Zr1 80.77 4_444 4_444 . . no
O8 Zr2 O12 Zr1 32.28 4_444 4_444 . . no
O7 Zr2 O12 Zr1 159.65 6_554 4_444 . . no
O11 Zr2 O12 Zr1 0.10 . 6_554 . . no
O12 Zr2 O12 Zr1 60.17 3_555 6_554 . . no
O5 Zr2 O12 Zr1 -159.65 6_554 6_554 . . no
O5 Zr2 O116 Zr2 -80.34 . . . 2_655 no
O6 Zr2 O116 Zr2 154.11 . . . 2_655 no
O8 Zr2 O116 Zr2 -32.36 . . . 2_655 no
O5 Zr2 O116 Zr2 159.72 . . . 3_665 no
O6 Zr2 O116 Zr2 34.17 . . . 3_665 no
O8 Zr2 O116 Zr2 -152.29 . . . 3_665 no
O7 Zr2 O116 Zr2 80.30 . 2_655 . . no
Zr1 O3 C18 O9 1.59 . . . . no
Zr1 O3 C18 C19 179.96 . . . . no
Zr2 O5 C20 C21 -179.93 . . . . no
Zr2 O5 C20 O7 1.39 . . . . no
Zr2 O7 C20 O5 -1.43 2_655 . . . no
Zr2 O7 C20 C21 179.89 2_655 . . . no
Zr1 O9 C18 O3 -1.67 3_555 . . . no
Zr1 O9 C18 C19 179.97 3_555 . . . no
C14 N13 C22 C27 147.16 . . . . no
C22 N13 C14 C15 134.12 . . . . no
C22 N13 C14 C19 -48.01 . . . . no
N13 C14 C19 C18 0.03 . . . . no
C15 C14 C19 C17 -3.47 . . . . no
C15 C14 C19 C18 177.98 . . . . no
N13 C14 C19 C17 178.58 . . . . no
C19 C14 C15 C21 3.19 . . . . no
N13 C14 C15 C21 -178.80 . . . . no
C14 C15 C21 C20 178.07 . . . . no
C14 C15 C21 C16 -3.69 . . . . no
C17 C16 C21 C15 3.69 . . . . no
C17 C16 C21 C20 -178.07 . . . . no
C21 C16 C17 C19 -3.19 . . . . no
C16 C17 C19 C18 -177.98 . . . . no
C16 C17 C19 C14 3.47 . . . . no
O3 C18 C19 C17 -178.62 . . . . no
O9 C18 C19 C14 178.62 . . . . no
O3 C18 C19 C14 0.08 . . . . no
O9 C18 C19 C17 -0.08 . . . . no
O5 C20 C21 C15 -0.19 . . . . no
O7 C20 C21 C15 178.63 . . . . no
O7 C20 C21 C16 0.20 . . . . no
O5 C20 C21 C16 -178.62 . . . . no
N13 C22 C27 C26 76.04 . . . . no
C29 C23 C24 C25 29.30 . . . . no
C24 C23 C29 C30 171.71 . . . . no
C23 C24 C25 C26 -142.92 . . . . no
C24 C25 C26 C27 138.40 . . . . no
C25 C26 C27 C22 152.55 . . . . no
C23 C29 C30 C31 -142.75 . . . . no
C29 C30 C31 C51 -91.80 . . . . no
C30 C31 C51 C52 -127.08 . . . . no
C31 C51 C52 C53 -44.33 . . . . 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)
#
C22 H62 O3 1.1400 1.4800 2.158(5) 110.00 . yes
C22 H62 O10 1.1400 1.9100 2.646(6) 118.00 . yes
C25 H69 O4 1.1400 2.3500 3.178(7) 127.00 . yes
C27 H72 O4 1.1400 1.9100 2.996(7) 157.00 . yes
C27 H72 O10 1.1400 2.2900 2.992(7) 118.00 . yes
C27 H73 O3 1.1400 2.1800 2.702(6) 104.00 . yes
C27 H73 O9 1.1400 1.9100 2.704(6) 123.00 2_555 yes
C31 H79 O3 1.1400 2.4100 3.390(8) 143.00 2_555 yes
C31 H79 N13 1.1400 2.2800 3.146(7) 130.00 2_555 yes
C51 H108 O10 1.1400 1.3100 2.084(5) 117.00 2_555 yes
C51 H108 O3 1.1400 2.2900 3.241(7) 139.00 2_555 yes
C51 H109 O8 1.1400 2.3600 2.968(7) 111.00 4_444 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_HEXMOFAsV
_database_code_depnum_ccdc_archive 'CCDC 2176060'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;


_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13.64 H16.22 As N O12.67 Zr2, 3(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C13.64 H22.22 As N O15.67 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         708.25
_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'
As As 0.0499 2.0058 ' 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           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.62(6)
_cell_length_b                   14.62(6)
_cell_length_c                   35.67(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6603(61)
_cell_formula_units_Z            9
_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)'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3144.5
_exptl_absorpt_coefficient_mu    7.642
_exptl_crystal_density_meas_temp ?


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
Zr1 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr2 Zr Uiso 0.16163 0.08087 -0.04013 1.000 0.0500 . . . .
As47 As Uiso 0.24292 0.32725 -0.01647 1.000 0.0500 . . . .
O3 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O4 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O5 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O6 O Uiso 0.29783 0.05277 -0.02613 1.000 0.0500 . . . .
O7 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O8 O Uiso -0.01140 0.16970 0.09020 1.000 0.0500 . . . .
O9 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O10 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O43 O Uiso 0.35592 0.44945 -0.01997 1.000 0.0500 . . . .
O44 O Uiso 0.28142 0.24975 -0.03817 1.000 0.0500 . . . .
O45 O Uiso 0.22822 0.31235 0.03043 1.000 0.0500 . . . .
O46 O Uiso 0.14832 0.34145 -0.03837 1.000 0.0500 . . . .
O58 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O59 O Uiso 0.00000 0.00000 -0.06033 1.000 0.0500 . . . .
N11 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C12 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C13 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C14 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C15 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C16 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C17 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C18 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C19 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C20 C Uiso 0.27360 0.33830 0.09710 0.940 0.0500 . . . .
C21 C Uiso -0.00370 0.53100 0.10750 0.940 0.0500 . . . .
C22 C Uiso 0.11620 0.57860 0.11030 0.940 0.0500 . . . .
C23 C Uiso 0.14750 0.51310 0.08550 0.940 0.0500 . . . .
C24 C Uiso 0.14710 0.43100 0.11200 0.940 0.0500 . . . .
C25 C Uiso 0.17520 0.35020 0.09720 0.940 0.0500 . . . .
O49 O Uiso 0.55400 0.27400 0.06100 1.000 0.0500 . . . .
O50 O Uiso 0.38000 0.25400 0.05000 1.000 0.0500 . . . .
O51 O Uiso 0.10767 0.07633 0.23933 1.000 0.0500 . . . .
H27 H Uiso 0.38980 0.34730 0.19800 1.000 0.0600 . . . .
H28 H Uiso 0.38980 0.04250 0.19800 1.000 0.0600 . . . .
H29 H Uiso 0.28220 -0.01140 0.13820 1.000 0.0600 . . . .
H30 H Uiso 0.26390 0.27410 0.07660 0.940 0.0600 . . . .
H31 H Uiso 0.35030 0.41560 0.09150 0.940 0.0600 . . . .
H32 H Uiso -0.04470 0.44300 0.11450 0.940 0.0600 . . . .
H33 H Uiso -0.02560 0.54160 0.07780 0.940 0.0600 . . . .
H34 H Uiso -0.03030 0.57280 0.12810 0.940 0.0600 . . . .
H35 H Uiso 0.13930 0.57540 0.14060 0.940 0.0600 . . . .
H36 H Uiso 0.15740 0.66430 0.10030 0.940 0.0600 . . . .
H37 H Uiso 0.23010 0.56530 0.07340 0.940 0.0600 . . . .
H38 H Uiso 0.08720 0.47490 0.06200 0.940 0.0600 . . . .
H39 H Uiso 0.06500 0.38550 0.12510 0.940 0.0600 . . . .
H40 H Uiso 0.20650 0.47290 0.13550 0.940 0.0600 . . . .
H41 H Uiso 0.14890 0.33860 0.06670 0.940 0.0600 . . . .
H42 H Uiso 0.12140 0.27000 0.11080 0.940 0.0600 . . . .
H48 H Uiso 0.41782 0.45315 -0.00087 1.000 0.0500 . . . .
H54 H Uiso 0.61932 0.30326 0.08178 1.000 0.0500 . . . .
H55 H Uiso 0.51011 0.18621 0.06100 1.000 0.0500 . . . .
H56 H Uiso 0.44531 0.28326 0.07079 1.000 0.0500 . . . .
H57 H Uiso 0.33610 0.16621 0.05000 1.000 0.0500 . . . .
H52 H Uiso 0.07840 0.11239 0.26012 1.000 0.0500 . . . .
H53 H Uiso 0.19545 0.12023 0.23934 1.000 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
Zr1 As47 3.132(13) . . yes
Zr1 O3 2.276(10) . . yes
Zr1 O4 2.282(10) . . yes
Zr1 O8 2.278(10) . . yes
Zr1 O9 2.166(9) . . yes
Zr1 O10 2.144(9) . . yes
Zr1 O45 2.207(9) . . yes
Zr1 O58 2.169(9) . . yes
Zr1 O9 2.169(9) . 2_555 yes
Zr2 O6 2.281(10) . . yes
Zr2 O9 2.145(9) . . yes
Zr2 O10 2.167(9) . . yes
Zr2 O44 2.201(9) . . yes
Zr2 O59 2.170(9) . . yes
Zr2 O10 2.169(9) . 3_555 yes
Zr2 O7 2.161(9) . 5_544 yes
Zr2 O5 2.160(9) . 6_554 yes
As47 O43 1.728(7) . . yes
As47 O44 1.685(7) . . yes
As47 O45 1.687(7) . . yes
As47 O46 1.689(7) . . yes
O3 C16 1.294(5) . . yes
O5 C18 1.291(5) . . yes
O7 C18 1.291(5) . . yes
O8 C16 1.293(5) . 2_555 yes
N11 C12 1.424(6) . . yes
N11 C20 1.444(6) . . yes
O43 H48 1.1100 . . no
C12 C17 1.382(6) . . no
C12 C13 1.391(6) . . no
C13 C19 1.383(6) . . no
C14 C19 1.380(6) . . no
C14 C15 1.391(6) . . no
C15 C17 1.384(6) . . no
C16 C17 1.514(6) . . no
C18 C19 1.517(6) . . no
C20 C25 1.533(6) . . no
C21 C22 1.532(6) . . no
C22 C23 1.532(6) . . no
C23 C24 1.526(6) . . no
C24 C25 1.526(6) . . no
C13 H27 1.1400 . . no
C14 H28 1.1400 . . no
C15 H29 1.1400 . . no
C20 H30 1.1400 . . no
C20 H31 1.1400 . . no
C21 H32 1.1400 . . no
C21 H33 1.1400 . . no
C21 H34 1.1400 . . no
C22 H35 1.1400 . . no
C22 H36 1.1400 . . no
C23 H37 1.1400 . . no
C23 H38 1.1400 . . no
C24 H39 1.1400 . . no
C24 H40 1.1400 . . no
C25 H41 1.1400 . . no
C25 H42 1.1400 . . no
O49 H54 1.1100 . . no
O49 H55 1.1100 . . no
O50 H56 1.1100 . . no
O50 H57 1.1100 . . no
O51 H52 1.1100 . . no
O51 H53 1.1100 . . 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
As47 Zr1 O3 104.3(3) . . . yes
As47 Zr1 O4 65.2(2) . . . yes
As47 Zr1 O8 134.7(2) . . . yes
As47 Zr1 O9 78.5(3) . . . yes
As47 Zr1 O10 49.93(14) . . . yes
As47 Zr1 O45 31.11(10) . . . yes
As47 Zr1 O58 147.76(3) . . . yes
As47 Zr1 O9 113.9(2) . . 2_555 yes
O3 Zr1 O4 121.24(9) . . . yes
O3 Zr1 O8 76.3(3) . . . yes
O3 Zr1 O9 77.1(2) . . . yes
O3 Zr1 O10 141.76(17) . . . yes
O3 Zr1 O45 77.8(2) . . . yes
O3 Zr1 O58 77.42(14) . . . yes
O3 Zr1 O9 141.77(9) . . 2_555 yes
O4 Zr1 O8 75.90(16) . . . yes
O4 Zr1 O9 142.04(14) . . . yes
O4 Zr1 O10 77.37(7) . . . yes
O4 Zr1 O45 66.8(3) . . . yes
O4 Zr1 O58 141.8(2) . . . yes
O4 Zr1 O9 77.3(2) . . 2_555 yes
O8 Zr1 O9 141.83(9) . . . yes
O8 Zr1 O10 141.66(16) . . . yes
O8 Zr1 O45 112.2(2) . . . yes
O8 Zr1 O58 77.38(18) . . . yes
O8 Zr1 O9 77.0(3) . . 2_555 yes
O9 Zr1 O10 70.67(9) . . . yes
O9 Zr1 O45 88.1(4) . . . yes
O9 Zr1 O58 70.4(3) . . . yes
O9 Zr1 O9 109.6(3) . . 2_555 yes
O10 Zr1 O45 81.05(5) . . . yes
O10 Zr1 O58 109.37(11) . . . yes
O9 Zr1 O10 70.67(10) 2_555 . . yes
O45 Zr1 O58 150.25(10) . . . yes
O9 Zr1 O45 138.28(14) 2_555 . . yes
O9 Zr1 O58 70.36(9) 2_555 . . yes
O6 Zr2 O9 77.39(7) . . . yes
O6 Zr2 O10 142.02(14) . . . yes
O6 Zr2 O44 85.3(3) . . . yes
O6 Zr2 O59 141.8(2) . . . yes
O6 Zr2 O10 77.4(2) . . 3_555 yes
O6 Zr2 O7 76.27(16) . . 5_544 yes
O5 Zr2 O6 122.15(9) 6_554 . . yes
O9 Zr2 O10 70.62(9) . . . yes
O9 Zr2 O44 88.21(1) . . . yes
O9 Zr2 O59 109.35(11) . . . yes
O9 Zr2 O10 70.64(10) . . 3_555 yes
O7 Zr2 O9 141.33(16) 5_544 . . yes
O5 Zr2 O9 141.36(17) 6_554 . . yes
O10 Zr2 O44 74.0(3) . . . yes
O10 Zr2 O59 70.4(3) . . . yes
O10 Zr2 O10 109.5(3) . . 3_555 yes
O7 Zr2 O10 141.55(9) 5_544 . . yes
O5 Zr2 O10 76.4(2) 6_554 . . yes
O44 Zr2 O59 131.36(8) . . . yes
O10 Zr2 O44 155.01(12) 3_555 . . yes
O7 Zr2 O44 117.1(2) 5_544 . . yes
O5 Zr2 O44 63.4(2) 6_554 . . yes
O10 Zr2 O59 70.37(9) 3_555 . . yes
O7 Zr2 O59 76.69(18) 5_544 . . yes
O5 Zr2 O59 76.71(14) 6_554 . . yes
O7 Zr2 O10 76.3(3) 5_544 . 3_555 yes
O5 Zr2 O10 141.51(9) 6_554 . 3_555 yes
O5 Zr2 O7 77.2(3) 6_554 . 5_544 yes
Zr1 As47 O43 143.95(12) . . . yes
Zr1 As47 O44 98.9(3) . . . yes
Zr1 As47 O45 42.52(11) . . . yes
Zr1 As47 O46 92.5(3) . . . yes
O43 As47 O44 101.2(3) . . . yes
O43 As47 O45 101.50(2) . . . yes
O43 As47 O46 104.9(3) . . . yes
O44 As47 O45 115.64(15) . . . yes
O44 As47 O46 116.1(2) . . . yes
O45 As47 O46 114.53(16) . . . yes
Zr1 O3 C16 132.15(11) . . . yes
Zr2 O5 C18 132.97(6) 8_555 . . yes
Zr2 O7 C18 132.98(11) 9_555 . . yes
Zr1 O8 C16 132.21(17) . . 2_555 yes
Zr1 O9 Zr2 109.36(9) . . . yes
Zr1 O9 Zr1 109.7(3) . . 3_555 yes
Zr1 O9 Zr2 109.32(10) 3_555 . . yes
Zr1 O10 Zr2 109.36(9) . . . yes
Zr1 O10 Zr2 109.37(10) . . 2_555 yes
Zr2 O10 Zr2 109.7(3) . . 2_555 yes
Zr2 O44 As47 115.0(3) . . . yes
Zr1 O45 As47 106.36(1) . . . yes
Zr1 O58 Zr1 109.54(9) . . 2_555 yes
Zr1 O58 Zr1 109.5(3) . . 3_555 yes
Zr1 O58 Zr1 109.5(3) 2_555 . 3_555 yes
Zr2 O59 Zr2 109.6(3) . . 2_555 yes
Zr2 O59 Zr2 109.55(9) . . 3_555 yes
Zr2 O59 Zr2 109.6(3) 2_555 . 3_555 yes
C12 N11 C20 132.66(4) . . . yes
As47 O43 H48 110.00 . . . no
N11 C12 C13 120.3(2) . . . yes
C13 C12 C17 116.45(7) . . . no
N11 C12 C17 123.2(2) . . . yes
C12 C13 C19 116.22(19) . . . no
C15 C14 C19 116.34(7) . . . no
C14 C15 C17 116.34(19) . . . no
O3 C16 C17 116.44(19) . . . yes
O3 C16 O8 127.0(2) . . 3_555 yes
O8 C16 C17 116.58(8) 3_555 . . yes
C12 C17 C16 116.51(7) . . . no
C15 C17 C16 116.34(19) . . . no
C12 C17 C15 127.1(2) . . . no
O5 C18 O7 127.2(2) . . . yes
O7 C18 C19 116.36(19) . . . yes
O5 C18 C19 116.47(8) . . . yes
C13 C19 C14 127.3(2) . . . no
C14 C19 C18 116.40(7) . . . no
C13 C19 C18 116.24(19) . . . no
N11 C20 C25 100.89(6) . . . yes
C21 C22 C23 108.06(18) . . . no
C22 C23 C24 104.4(3) . . . no
C23 C24 C25 119.9(3) . . . no
C20 C25 C24 136.04(4) . . . no
C12 C13 H27 120.00 . . . no
C19 C13 H27 124.00 . . . no
C15 C14 H28 120.00 . . . no
C19 C14 H28 124.00 . . . no
C14 C15 H29 120.00 . . . no
C17 C15 H29 124.00 . . . no
N11 C20 H30 111.00 . . . no
N11 C20 H31 109.00 . . . no
C25 C20 H30 111.00 . . . no
C25 C20 H31 114.00 . . . no
H30 C20 H31 111.00 . . . no
C22 C21 H32 110.00 . . . no
C22 C21 H33 110.00 . . . no
C22 C21 H34 109.00 . . . no
H32 C21 H33 109.00 . . . no
H32 C21 H34 110.00 . . . no
H33 C21 H34 109.00 . . . no
C21 C22 H35 110.00 . . . no
C21 C22 H36 110.00 . . . no
C23 C22 H35 110.00 . . . no
C23 C22 H36 110.00 . . . no
H35 C22 H36 110.00 . . . no
C22 C23 H37 110.00 . . . no
C22 C23 H38 109.00 . . . no
C24 C23 H37 110.00 . . . no
C24 C23 H38 112.00 . . . no
H37 C23 H38 110.00 . . . no
C23 C24 H39 108.00 . . . no
C23 C24 H40 109.00 . . . no
C25 C24 H39 108.00 . . . no
C25 C24 H40 104.00 . . . no
H39 C24 H40 108.00 . . . no
C20 C25 H41 104.00 . . . no
C20 C25 H42 95.00 . . . no
C24 C25 H41 104.00 . . . no
C24 C25 H42 109.00 . . . no
H41 C25 H42 104.00 . . . no
H54 O49 H55 109.00 . . . no
H56 O50 H57 109.00 . . . no
H52 O51 H53 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
O3 Zr1 As47 O43 -37.09 . . . . no
O4 Zr1 As47 O43 81.05 . . . . no
O8 Zr1 As47 O43 47.74 . . . . no
O9 Zr1 As47 O43 -110.42 . . . . no
O10 Zr1 As47 O43 175.29 . . . . no
O45 Zr1 As47 O43 -4.63 . . . . no
O58 Zr1 As47 O43 -126.13 . . . . no
O9 Zr1 As47 O43 143.09 2_555 . . . no
O3 Zr1 As47 O44 86.10 . . . . no
O4 Zr1 As47 O44 -155.76 . . . . no
O8 Zr1 As47 O44 170.93 . . . . no
O9 Zr1 As47 O44 12.78 . . . . no
O10 Zr1 As47 O44 -61.52 . . . . no
O45 Zr1 As47 O44 118.57 . . . . no
O58 Zr1 As47 O44 -2.94 . . . . no
O9 Zr1 As47 O44 -93.72 2_555 . . . no
O3 Zr1 As47 O45 -32.46 . . . . no
O4 Zr1 As47 O45 85.68 . . . . no
O8 Zr1 As47 O45 52.37 . . . . no
O9 Zr1 As47 O45 -105.79 . . . . no
O10 Zr1 As47 O45 179.92 . . . . no
O58 Zr1 As47 O45 -121.50 . . . . no
O9 Zr1 As47 O45 147.71 2_555 . . . no
O3 Zr1 As47 O46 -157.01 . . . . no
O4 Zr1 As47 O46 -38.87 . . . . no
O8 Zr1 As47 O46 -72.18 . . . . no
O9 Zr1 As47 O46 129.66 . . . . no
O10 Zr1 As47 O46 55.37 . . . . no
O45 Zr1 As47 O46 -124.55 . . . . no
O58 Zr1 As47 O46 113.95 . . . . no
O9 Zr1 As47 O46 23.16 2_555 . . . no
As47 Zr1 O3 C16 -111.34 . . . . no
O4 Zr1 O3 C16 179.23 . . . . no
O8 Zr1 O3 C16 115.38 . . . . no
O9 Zr1 O3 C16 -36.95 . . . . no
O10 Zr1 O3 C16 -69.88 . . . . no
O45 Zr1 O3 C16 -127.83 . . . . no
O58 Zr1 O3 C16 35.53 . . . . no
O9 Zr1 O3 C16 68.39 2_555 . . . no
As47 Zr1 O58 Zr1 -103.87 . . . 2_555 no
O3 Zr1 O58 Zr1 159.17 . . . 2_555 no
O4 Zr1 O58 Zr1 34.05 . . . 2_555 no
O8 Zr1 O58 Zr1 80.58 . . . 2_555 no
O9 Zr1 O58 Zr1 -120.24 . . . 2_555 no
O10 Zr1 O58 Zr1 -60.07 . . . 2_555 no
O45 Zr1 O58 Zr1 -166.47 . . . 2_555 no
As47 Zr1 O58 Zr1 16.30 . . . 3_555 no
O3 Zr1 O58 Zr1 -80.66 . . . 3_555 no
O4 Zr1 O58 Zr1 154.22 . . . 3_555 no
As47 Zr1 O8 C16 147.92 . . . 2_555 no
O3 Zr1 O8 C16 -115.33 . . . 2_555 no
O4 Zr1 O8 C16 116.99 . . . 2_555 no
O9 Zr1 O8 C16 -68.24 . . . 2_555 no
O10 Zr1 O8 C16 69.92 . . . 2_555 no
O45 Zr1 O8 C16 174.16 . . . 2_555 no
O58 Zr1 O8 C16 -35.43 . . . 2_555 no
O9 Zr1 O8 C16 37.00 2_555 . . 2_555 no
As47 Zr1 O9 Zr2 -51.25 . . . . no
O3 Zr1 O9 Zr2 -159.03 . . . . no
O4 Zr1 O9 Zr2 -34.18 . . . . no
O8 Zr1 O9 Zr2 154.07 . . . . no
O10 Zr1 O9 Zr2 0.09 . . . . no
O45 Zr1 O9 Zr2 -81.08 . . . . no
O58 Zr1 O9 Zr2 119.93 . . . . no
O9 Zr1 O9 Zr2 60.27 2_555 . . . no
As47 Zr1 O9 Zr1 -171.12 . . . 3_555 no
O3 Zr1 O9 Zr1 81.10 . . . 3_555 no
O4 Zr1 O9 Zr1 -154.06 . . . 3_555 no
O8 Zr1 O9 Zr1 34.20 . . . 3_555 no
O10 Zr1 O9 Zr1 -119.79 . . . 3_555 no
O45 Zr1 O9 Zr1 159.05 . . . 3_555 no
O58 Zr1 O9 Zr1 0.06 . . . 3_555 no
O9 Zr1 O9 Zr1 -59.60 2_555 . . 3_555 no
O3 Zr1 O10 Zr2 34.08 . . . . no
O4 Zr1 O10 Zr2 159.13 . . . . no
O8 Zr1 O10 Zr2 -154.17 . . . . no
O9 Zr1 O10 Zr2 -0.09 . . . . no
O45 Zr1 O10 Zr2 91.09 . . . . no
O58 Zr1 O10 Zr2 -60.10 . . . . no
O9 Zr1 O10 Zr2 -120.04 2_555 . . . no
As47 Zr1 O10 Zr2 -148.85 . . . 2_555 no
O3 Zr1 O10 Zr2 154.18 . . . 2_555 no
O4 Zr1 O10 Zr2 -80.77 . . . 2_555 no
O8 Zr1 O10 Zr2 -34.07 . . . 2_555 no
O9 Zr1 O10 Zr2 120.02 . . . 2_555 no
O45 Zr1 O10 Zr2 -148.81 . . . 2_555 no
O58 Zr1 O10 Zr2 60.00 . . . 2_555 no
O58 Zr1 O9 Zr1 -0.06 . 3_555 . . no
As47 Zr1 O9 Zr1 145.44 3_555 3_555 . . no
O3 Zr1 O9 Zr1 -34.28 3_555 3_555 . . no
O4 Zr1 O9 Zr1 -159.30 3_555 3_555 . . no
O8 Zr1 O9 Zr1 -81.10 3_555 3_555 . . no
O9 Zr1 O9 Zr1 59.64 3_555 3_555 . . no
O10 Zr1 O9 Zr1 119.83 3_555 3_555 . . no
O45 Zr1 O9 Zr1 169.94 3_555 3_555 . . no
O58 Zr1 O9 Zr2 -119.95 . 3_555 . . no
As47 Zr1 O9 Zr2 25.55 3_555 3_555 . . no
O3 Zr1 O9 Zr2 -154.18 3_555 3_555 . . no
O4 Zr1 O9 Zr2 80.81 3_555 3_555 . . no
O8 Zr1 O9 Zr2 159.01 3_555 3_555 . . no
O9 Zr1 O9 Zr2 -60.25 3_555 3_555 . . no
O10 Zr1 O9 Zr2 -0.07 3_555 3_555 . . no
O45 Zr1 O9 Zr2 50.05 3_555 3_555 . . no
As47 Zr1 O10 Zr2 91.04 . . . . no
O9 Zr1 O58 Zr1 0.06 . 3_555 . . no
O8 Zr1 O45 As47 -142.57 . . . . no
O9 Zr1 O45 As47 70.66 . . . . no
O8 Zr1 O58 Zr1 -159.24 . . . 3_555 no
O9 Zr1 O58 Zr1 -0.06 . . . 3_555 no
O10 Zr1 O58 Zr1 60.11 . . . 3_555 no
O3 Zr1 O45 As47 147.86 . . . . no
O4 Zr1 O45 As47 -80.09 . . . . no
O10 Zr1 O45 As47 -0.07 . . . . no
O58 Zr1 O45 As47 113.56 . . . . no
O45 Zr1 O58 Zr1 -46.30 . . . 3_555 no
O9 Zr1 O10 Zr2 0.06 2_555 . . 2_555 no
O9 Zr1 O45 As47 -47.20 2_555 . . . no
O44 Zr2 O9 Zr1 73.53 . . . . no
O59 Zr2 O9 Zr1 -60.08 . . . . no
O6 Zr2 O9 Zr1 159.14 . . . . no
O9 Zr2 O10 Zr1 0.09 . . . . no
O10 Zr2 O9 Zr1 -0.09 . . . . no
O10 Zr2 O9 Zr1 -120.03 3_555 . . . no
O7 Zr2 O9 Zr1 -152.85 5_544 . . . no
O44 Zr2 O10 Zr1 -93.74 . . . . no
O5 Zr2 O9 Zr1 32.74 6_554 . . . no
O6 Zr2 O9 Zr1 -80.77 . . . 3_555 no
O10 Zr2 O9 Zr1 120.01 . . . 3_555 no
O44 Zr2 O9 Zr1 -166.38 . . . 3_555 no
O59 Zr2 O10 Zr1 119.95 . . . . no
O10 Zr2 O10 Zr1 60.24 3_555 . . . no
O7 Zr2 O10 Zr1 152.71 5_544 . . . no
O5 Zr2 O10 Zr2 80.55 6_554 . . 2_555 no
O59 Zr2 O10 Zr1 -119.94 . 2_555 . . no
O6 Zr2 O10 Zr1 -34.15 . . . . no
O9 Zr2 O10 Zr1 -0.06 2_555 2_555 . . no
O10 Zr2 O10 Zr1 -60.21 2_555 2_555 . . no
O44 Zr2 O10 Zr1 33.63 2_555 2_555 . . no
O7 Zr2 O10 Zr1 159.54 6_554 2_555 . . no
O59 Zr2 O10 Zr2 -0.03 . 2_555 . . no
O6 Zr2 O10 Zr2 -159.26 2_555 2_555 . . no
O9 Zr2 O10 Zr2 119.85 2_555 2_555 . . no
O10 Zr2 O10 Zr2 59.70 2_555 2_555 . . no
O44 Zr2 O10 Zr2 153.54 2_555 2_555 . . no
O7 Zr2 O10 Zr2 -80.55 6_554 2_555 . . no
O59 Zr2 O9 Zr1 60.01 . . . 3_555 no
O10 Zr2 O9 Zr1 0.06 3_555 . . 3_555 no
O7 Zr2 O9 Zr1 -32.76 5_544 . . 3_555 no
O5 Zr2 O9 Zr1 152.83 6_554 . . 3_555 no
O6 Zr2 O10 Zr1 80.83 2_555 2_555 . . no
O7 Zr2 O44 As47 150.07 5_544 . . . no
O5 Zr2 O44 As47 92.39 6_554 . . . no
O10 Zr2 O59 Zr2 -0.02 . . . 2_555 no
O44 Zr2 O59 Zr2 -45.28 . . . 2_555 no
O6 Zr2 O59 Zr2 34.03 . . . 3_555 no
O9 Zr2 O59 Zr2 -60.09 . . . 3_555 no
O5 Zr2 O10 Zr1 -159.53 6_554 . . . no
O6 Zr2 O10 Zr2 -154.07 . . . 2_555 no
O9 Zr2 O10 Zr2 -119.84 . . . 2_555 no
O44 Zr2 O10 Zr2 146.34 . . . 2_555 no
O59 Zr2 O10 Zr2 0.02 . . . 2_555 no
O10 Zr2 O10 Zr2 -59.68 3_555 . . 2_555 no
O7 Zr2 O10 Zr2 32.79 5_544 . . 2_555 no
O10 Zr2 O44 As47 9.88 . . . . no
O59 Zr2 O44 As47 54.01 . . . . no
O10 Zr2 O44 As47 -92.03 3_555 . . . no
O10 Zr2 O5 C18 67.32 7_555 8_555 . . no
O6 Zr2 O5 C18 179.33 8_555 8_555 . . no
O9 Zr2 O5 C18 -68.76 8_555 8_555 . . no
O10 Zr2 O5 C18 -37.01 8_555 8_555 . . no
O44 Zr2 O5 C18 -115.68 8_555 8_555 . . no
O10 Zr2 O7 C18 37.03 8_555 9_555 . . no
O6 Zr2 O7 C18 117.09 9_555 9_555 . . no
O9 Zr2 O7 C18 68.78 9_555 9_555 . . no
O10 Zr2 O7 C18 -67.25 9_555 9_555 . . no
O44 Zr2 O7 C18 -165.57 9_555 9_555 . . no
O6 Zr2 O44 As47 -137.95 . . . . no
O9 Zr2 O44 As47 -60.46 . . . . no
O6 Zr2 O59 Zr2 154.22 . . . 2_555 no
O9 Zr2 O59 Zr2 60.09 . . . 2_555 no
O10 Zr2 O59 Zr2 -120.21 . . . 3_555 no
O44 Zr2 O59 Zr2 -165.46 . . . 3_555 no
O10 Zr2 O59 Zr2 0.03 . 2_555 . . no
O43 As47 O45 Zr1 177.22 . . . . no
O43 As47 O44 Zr2 179.02 . . . . no
O44 As47 O45 Zr1 -74.28 . . . . no
Zr1 As47 O44 Zr2 29.15 . . . . no
O46 As47 O45 Zr1 64.76 . . . . no
O45 As47 O44 Zr2 70.33 . . . . no
O46 As47 O44 Zr2 -68.06 . . . . no
Zr1 O3 C16 C17 179.96 . . . . no
Zr1 O3 C16 O8 1.60 . . . 3_555 no
Zr2 O5 C18 C19 -179.90 8_555 . . . no
Zr2 O5 C18 O7 1.42 8_555 . . . no
Zr2 O7 C18 O5 -1.46 9_555 . . . no
Zr2 O7 C18 C19 179.86 9_555 . . . no
Zr1 O8 C16 O3 -1.67 3_555 3_555 . . no
Zr1 O8 C16 C17 179.97 3_555 3_555 . . no
C20 N11 C12 C17 -48.19 . . . . no
C12 N11 C20 C25 147.16 . . . . no
C20 N11 C12 C13 133.94 . . . . no
N11 C12 C17 C16 0.00 . . . . no
N11 C12 C17 C15 178.58 . . . . no
N11 C12 C13 C19 -178.80 . . . . no
C13 C12 C17 C15 -3.48 . . . . no
C13 C12 C17 C16 177.98 . . . . no
C17 C12 C13 C19 3.18 . . . . no
C12 C13 C19 C18 178.07 . . . . no
C12 C13 C19 C14 -3.69 . . . . no
C15 C14 C19 C18 -178.07 . . . . no
C15 C14 C19 C13 3.70 . . . . no
C19 C14 C15 C17 -3.18 . . . . no
C14 C15 C17 C12 3.47 . . . . no
C14 C15 C17 C16 -177.98 . . . . no
O8 C16 C17 C15 -0.08 3_555 . . . no
O3 C16 C17 C15 -178.62 . . . . no
O8 C16 C17 C12 178.62 3_555 . . . no
O3 C16 C17 C12 0.08 . . . . no
O5 C18 C19 C13 -0.19 . . . . no
O7 C18 C19 C13 178.63 . . . . no
O7 C18 C19 C14 0.19 . . . . no
O5 C18 C19 C14 -178.63 . . . . no
N11 C20 C25 C24 76.28 . . . . no
C21 C22 C23 C24 -93.26 . . . . no
C22 C23 C24 C25 -179.83 . . . . no
C23 C24 C25 C20 99.04 . . . . 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)
#
O49 H54 O49 1.1100 1.9000 2.472(10) 107.00 2_655 yes
O49 H54 O49 1.1100 2.0000 2.472(10) 101.00 3_665 yes
O50 H56 O49 1.1100 1.7000 2.443(10) 119.00 . yes
O50 H57 O9 1.1100 2.4600 3.110(13) 116.00 . yes
C20 H30 O3 1.1400 1.4800 2.152(9) 110.00 . yes
C20 H30 O45 1.1400 1.8900 2.447(10) 105.00 . yes
C20 H30 O50 1.1400 2.0900 2.946(12) 129.00 . yes
C21 H33 O50 1.1400 2.4800 3.380(14) 135.00 3_565 yes
C21 H34 N11 1.1400 1.9800 2.819(12) 127.00 3_565 yes
C25 H41 O4 1.1400 1.8900 2.975(13) 157.00 . yes
C25 H41 O45 1.1400 1.9000 2.647(11) 119.00 . yes
C25 H42 O3 1.1400 2.1800 2.695(11) 104.00 . yes
C25 H42 O8 1.1400 1.9000 2.696(11) 123.00 . 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_HEPTMOF
_database_code_depnum_ccdc_archive 'CCDC 2176061'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14.70 H17.40 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C19.26 H28.04 N2.52 O12.19 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         672.31
_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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.60(3)
_cell_length_b                   14.60(3)
_cell_length_c                   35.81(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6611(30)
_cell_formula_units_Z            9
_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)'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3048.6
_exptl_absorpt_coefficient_mu    6.329
_exptl_crystal_density_meas_temp ?

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
Zr18 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr19 Zr Uiso 0.58577 0.41413 0.29323 1.000 0.0500 . . . .
O1 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O3 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O6 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O9 O Uiso 0.61387 0.57843 0.30723 1.000 0.0500 . . . .
O10 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O13 O Uiso 0.43317 0.38623 0.30723 1.000 0.0500 . . . .
O14 O Uiso 0.18110 0.01140 0.09020 1.000 0.0500 . . . .
O17 O Uiso 0.23350 0.28640 0.02610 1.000 0.0500 . . . .
O20 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O23 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O96 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O97 O Uiso 0.66667 0.33333 0.27303 1.000 0.0500 . . . .
N4 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C2 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C7 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C11 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C15 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C21 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C22 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C24 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C25 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C26 C Uiso 0.27360 0.33830 0.09710 0.950 0.0500 . . . .
C29 C Uiso -0.03410 0.52970 0.10970 0.950 0.0500 . . . .
C32 C Uiso -0.01590 0.43520 0.10950 0.950 0.0500 . . . .
C35 C Uiso 0.08530 0.46650 0.08740 0.950 0.0500 . . . .
C38 C Uiso 0.14710 0.43100 0.11200 0.950 0.0500 . . . .
C41 C Uiso 0.17520 0.35020 0.09720 0.950 0.0500 . . . .
O51 O Uiso 0.32637 0.53633 0.27223 0.380 0.0500 . . . .
C80 C Uiso -0.14050 0.52160 0.10040 1.000 0.0500 . . . .
N44 N Uiso 0.35447 0.54403 0.20923 0.380 0.0500 . . . .
C45 C Uiso 0.38257 0.58303 0.24623 0.380 0.0500 . . . .
C47 C Uiso 0.25337 0.45273 0.20033 0.380 0.0500 . . . .
C52 C Uiso 0.42927 0.59693 0.17993 0.380 0.0500 . . . .
O63 O Uiso 0.09867 0.09053 0.22733 0.380 0.0500 . . . .
N56 N Uiso 0.21717 0.16483 0.27493 0.380 0.0500 . . . .
C57 C Uiso 0.12037 0.08603 0.25943 0.380 0.0500 . . . .
C59 C Uiso 0.28937 0.25873 0.25413 0.380 0.0500 . . . .
C64 C Uiso 0.24377 0.14993 0.31203 0.380 0.0500 . . . .
O75 O Uiso 0.54340 0.21590 0.09660 0.380 0.0500 . . . .
N68 N Uiso 0.49530 0.17490 0.03550 0.380 0.0500 . . . .
C69 C Uiso 0.57070 0.22300 0.06450 0.380 0.0500 . . . .
C71 C Uiso 0.38290 0.12410 0.04240 0.380 0.0500 . . . .
C76 C Uiso 0.53250 0.17660 -0.00170 0.380 0.0500 . . . .
O91 O Uiso 0.27607 0.33343 0.35993 0.380 0.0500 . . . .
N84 N Uiso 0.13807 0.25473 0.31943 0.380 0.0500 . . . .
C85 C Uiso 0.23937 0.33653 0.33023 0.380 0.0500 . . . .
C87 C Uiso 0.07057 0.16983 0.34463 0.380 0.0500 . . . .
C92 C Uiso 0.10267 0.25683 0.28223 0.380 0.0500 . . . .
H8 H Uiso 0.38670 0.33190 0.19610 1.000 0.0600 . . . .
H12 H Uiso 0.38670 0.05480 0.19610 1.000 0.0600 . . . .
H16 H Uiso 0.28540 0.00400 0.14020 1.000 0.0600 . . . .
H27 H Uiso 0.33750 0.40530 0.09150 0.950 0.0500 . . . .
H28 H Uiso 0.26680 0.28470 0.07920 0.950 0.0500 . . . .
H30 H Uiso -0.01610 0.55920 0.13500 0.950 0.0500 . . . .
H31 H Uiso 0.01650 0.58030 0.09170 0.950 0.0500 . . . .
H33 H Uiso -0.00820 0.41700 0.13530 0.950 0.0500 . . . .
H34 H Uiso -0.07570 0.37460 0.09760 0.950 0.0500 . . . .
H36 H Uiso 0.06890 0.43040 0.06310 0.950 0.0500 . . . .
H37 H Uiso 0.12530 0.54280 0.08340 0.950 0.0500 . . . .
H39 H Uiso 0.21380 0.49450 0.11830 0.950 0.0500 . . . .
H40 H Uiso 0.10570 0.40110 0.13480 0.950 0.0500 . . . .
H42 H Uiso 0.15890 0.34740 0.07040 0.950 0.0500 . . . .
H43 H Uiso 0.12250 0.28490 0.10930 0.950 0.0500 . . . .
H81 H Uiso -0.16070 0.49610 0.07500 1.000 0.0500 . . . .
H82 H Uiso -0.13400 0.59050 0.10260 1.000 0.0500 . . . .
H83 H Uiso -0.19380 0.47310 0.11760 1.000 0.0500 . . . .
H46 H Uiso 0.44527 0.64553 0.25043 0.380 0.0500 . . . .
H48 H Uiso 0.23167 0.40233 0.22063 0.380 0.0500 . . . .
H49 H Uiso 0.25957 0.42043 0.17753 0.380 0.0500 . . . .
H50 H Uiso 0.20137 0.47443 0.19683 0.380 0.0500 . . . .
H53 H Uiso 0.46807 0.67193 0.18503 0.380 0.0500 . . . .
H54 H Uiso 0.39257 0.58443 0.15623 0.380 0.0500 . . . .
H55 H Uiso 0.47777 0.57023 0.17863 0.380 0.0500 . . . .
H58 H Uiso 0.07317 0.03023 0.27433 0.380 0.0500 . . . .
H60 H Uiso 0.28767 0.24123 0.22793 0.380 0.0500 . . . .
H61 H Uiso 0.36017 0.28613 0.26373 0.380 0.0500 . . . .
H62 H Uiso 0.26847 0.31153 0.25693 0.380 0.0500 . . . .
H65 H Uiso 0.18037 0.11483 0.32713 0.380 0.0500 . . . .
H66 H Uiso 0.29197 0.21783 0.32303 0.380 0.0500 . . . .
H67 H Uiso 0.27707 0.10713 0.31113 0.380 0.0500 . . . .
H70 H Uiso 0.64200 0.26040 0.05860 0.380 0.0500 . . . .
H72 H Uiso 0.36720 0.09020 0.06670 0.380 0.0500 . . . .
H73 H Uiso 0.34560 0.07180 0.02320 0.380 0.0500 . . . .
H74 H Uiso 0.36090 0.17640 0.04190 0.380 0.0500 . . . .
H77 H Uiso 0.59760 0.24220 -0.00580 0.380 0.0500 . . . .
H78 H Uiso 0.48010 0.17060 -0.01960 0.380 0.0500 . . . .
H79 H Uiso 0.54500 0.11810 -0.00490 0.380 0.0500 . . . .
H86 H Uiso 0.27757 0.39303 0.31413 0.380 0.0500 . . . .
H88 H Uiso 0.11317 0.15173 0.36023 0.380 0.0500 . . . .
H89 H Uiso 0.02207 0.10883 0.33013 0.380 0.0500 . . . .
H90 H Uiso 0.03137 0.19213 0.36033 0.380 0.0500 . . . .
H93 H Uiso 0.12857 0.32923 0.27463 0.380 0.0500 . . . .
H94 H Uiso 0.02647 0.21863 0.28183 0.380 0.0500 . . . .
H95 H Uiso 0.12917 0.22413 0.26513 0.380 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
Zr18 O1 2.280(5) . . yes
Zr18 O3 2.280(5) . . yes
Zr18 O17 2.116(4) . . yes
Zr18 O20 2.164(4) . . yes
Zr18 O23 2.152(4) . . yes
Zr18 O96 2.168(4) . . yes
Zr18 O14 2.282(5) . 2_555 yes
Zr18 O20 2.168(4) . 2_555 yes
Zr19 O6 2.165(4) . . yes
Zr19 O9 2.278(5) . . yes
Zr19 O13 2.115(4) . . yes
Zr19 O97 2.169(4) . . yes
Zr19 O10 2.166(4) . 3_665 yes
Zr19 O23 2.168(4) . 7_555 yes
Zr19 O20 2.152(4) . 8_555 yes
Zr19 O23 2.165(4) . 8_555 yes
O1 C21 1.293(3) . . yes
O6 C24 1.291(3) . . yes
O10 C24 1.291(3) . . yes
O14 C21 1.292(3) . . yes
N4 C2 1.424(3) . . yes
N4 C26 1.449(3) . . yes
C2 C7 1.394(3) . . no
C2 C22 1.381(3) . . no
C7 C25 1.382(3) . . no
C11 C15 1.394(3) . . no
C11 C25 1.379(3) . . no
C15 C22 1.383(3) . . no
C21 C22 1.517(3) . . no
C24 C25 1.520(3) . . no
C26 C41 1.531(3) . . no
C29 C32 1.530(3) . . no
C29 C80 1.534(3) . . no
C32 C35 1.531(3) . . no
C35 C38 1.525(3) . . no
C38 C41 1.525(3) . . no
O51 C45 1.202(2) . . yes
C7 H8 0.9300 . . no
C11 H12 0.9300 . . no
C15 H16 0.9300 . . no
C26 H28 0.9800 . . no
C26 H27 0.9800 . . no
C29 H31 0.9800 . . no
C29 H30 0.9800 . . no
C32 H33 0.9800 . . no
C32 H34 0.9800 . . no
C35 H36 0.9800 . . no
C35 H37 0.9800 . . no
C38 H40 0.9800 . . no
C38 H39 0.9800 . . no
C41 H42 0.9800 . . no
C41 H43 0.9800 . . no
N44 C45 1.419(3) . . yes
N44 C47 1.446(3) . . yes
N44 C52 1.431(3) . . yes
C80 H82 0.9700 . . no
C80 H83 0.9700 . . no
C80 H81 0.9700 . . no
O63 C57 1.203(2) . . yes
C45 H46 0.9300 . . no
C47 H49 0.9700 . . no
C47 H50 0.9700 . . no
C47 H48 0.9700 . . no
C52 H54 0.9700 . . no
C52 H55 0.9700 . . no
C52 H53 0.9700 . . no
N56 C57 1.415(3) . . yes
N56 C59 1.449(3) . . yes
N56 C64 1.431(3) . . yes
O75 C69 1.204(2) . . yes
C57 H58 0.9300 . . no
C59 H61 0.9700 . . no
C59 H62 0.9700 . . no
C59 H60 0.9700 . . no
C64 H66 0.9700 . . no
C64 H67 0.9700 . . no
C64 H65 0.9700 . . no
N68 C69 1.418(3) . . yes
N68 C71 1.445(3) . . yes
N68 C76 1.434(3) . . yes
O91 C85 1.202(2) . . yes
C69 H70 0.9300 . . no
C71 H73 0.9700 . . no
C71 H74 0.9700 . . no
C71 H72 0.9700 . . no
C76 H78 0.9700 . . no
C76 H79 0.9700 . . no
C76 H77 0.9700 . . no
N84 C85 1.413(3) . . yes
N84 C87 1.449(3) . . yes
N84 C92 1.435(3) . . yes
C85 H86 0.9300 . . no
C87 H88 0.9700 . . no
C87 H89 0.9700 . . no
C87 H90 0.9700 . . no
C92 H93 0.9700 . . no
C92 H94 0.9600 . . no
C92 H95 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 Zr18 O3 121.24(5) . . . yes
O1 Zr18 O17 76.69(12) . . . yes
O1 Zr18 O20 77.31(11) . . . yes
O1 Zr18 O23 141.91(8) . . . yes
O1 Zr18 O96 77.30(7) . . . yes
O1 Zr18 O14 76.05(16) . . 2_555 yes
O1 Zr18 O20 141.74(4) . . 2_555 yes
O3 Zr18 O17 76.57(15) . . . yes
O3 Zr18 O20 141.91(7) . . . yes
O3 Zr18 O23 77.31(3) . . . yes
O3 Zr18 O96 141.78(11) . . . yes
O3 Zr18 O14 76.05(8) . . 2_555 yes
O3 Zr18 O20 77.31(11) . . 2_555 yes
O17 Zr18 O20 76.42(17) . . . yes
O17 Zr18 O23 76.33(3) . . . yes
O17 Zr18 O96 141.50(4) . . . yes
O14 Zr18 O17 122.45(9) 2_555 . . yes
O17 Zr18 O20 141.42(8) . . 2_555 yes
O20 Zr18 O23 70.57(4) . . . yes
O20 Zr18 O96 70.52(14) . . . yes
O14 Zr18 O20 141.80(4) 2_555 . . yes
O20 Zr18 O20 109.48(14) . . 2_555 yes
O23 Zr18 O96 109.46(5) . . . yes
O14 Zr18 O23 141.81(8) 2_555 . . yes
O20 Zr18 O23 70.57(5) 2_555 . . yes
O14 Zr18 O96 77.26(9) 2_555 . . yes
O20 Zr18 O96 70.45(4) 2_555 . . yes
O14 Zr18 O20 77.22(13) 2_555 . 2_555 yes
O6 Zr19 O9 122.16(5) . . . yes
O6 Zr19 O13 77.04(10) . . . yes
O6 Zr19 O97 76.58(13) . . . yes
O6 Zr19 O10 76.87(14) . . 3_665 yes
O6 Zr19 O23 141.42(1) . . 7_555 yes
O6 Zr19 O20 141.53(7) . . 8_555 yes
O6 Zr19 O23 76.55(11) . . 8_555 yes
O9 Zr19 O13 76.61(1) . . . yes
O9 Zr19 O97 141.80(7) . . . yes
O9 Zr19 O10 76.45(10) . . 3_665 yes
O9 Zr19 O23 77.34(6) . . 7_555 yes
O9 Zr19 O20 77.34(4) . . 8_555 yes
O9 Zr19 O23 141.93(10) . . 8_555 yes
O13 Zr19 O97 141.45(7) . . . yes
O10 Zr19 O13 123.37(5) 3_665 . . yes
O13 Zr19 O23 141.45(10) . . 7_555 yes
O13 Zr19 O20 76.34(4) . . 8_555 yes
O13 Zr19 O23 76.40(6) . . 8_555 yes
O10 Zr19 O97 76.56(13) 3_665 . . yes
O23 Zr19 O97 70.43(14) 7_555 . . yes
O20 Zr19 O97 109.42(4) 8_555 . . yes
O23 Zr19 O97 70.48(14) 8_555 . . yes
O10 Zr19 O23 76.51(11) 3_665 . 7_555 yes
O10 Zr19 O20 141.50(7) 3_665 . 8_555 yes
O10 Zr19 O23 141.46(1) 3_665 . 8_555 yes
O20 Zr19 O23 70.57(5) 8_555 . 7_555 yes
O23 Zr19 O23 109.44(4) 7_555 . 8_555 yes
O20 Zr19 O23 70.55(5) 8_555 . 8_555 yes
Zr18 O1 C21 132.18(6) . . . yes
Zr19 O6 C24 133.01(3) . . . yes
Zr19 O10 C24 133.02(6) 2_655 . . yes
Zr18 O14 C21 132.24(3) 3_555 . . yes
Zr18 O20 Zr18 109.58(14) . . 3_555 yes
Zr18 O20 Zr19 109.46(4) . . 6_554 yes
Zr18 O20 Zr19 109.43(5) 3_555 . 6_554 yes
Zr18 O23 Zr19 109.43(5) . . 4_444 yes
Zr18 O23 Zr19 109.42(4) . . 6_554 yes
Zr19 O23 Zr19 109.64(14) 4_444 . 6_554 yes
Zr18 O96 Zr18 109.45(4) . . 2_555 yes
Zr18 O96 Zr18 109.45(14) . . 3_555 yes
Zr18 O96 Zr18 109.45(14) 2_555 . 3_555 yes
Zr19 O97 Zr19 109.46(14) . . 2_655 yes
Zr19 O97 Zr19 109.46(14) . . 3_665 yes
Zr19 O97 Zr19 109.46(4) 2_655 . 3_665 yes
C2 N4 C26 132.69(2) . . . yes
N4 C2 C7 120.37(10) . . . yes
N4 C2 C22 123.07(12) . . . yes
C7 C2 C22 116.53(4) . . . no
C2 C7 C25 116.30(9) . . . no
C15 C11 C25 116.42(4) . . . no
C11 C15 C22 116.41(9) . . . no
O1 C21 O14 126.79(12) . . . yes
O1 C21 C22 116.53(10) . . . yes
O14 C21 C22 116.67(4) . . . yes
C2 C22 C15 126.98(12) . . . no
C2 C22 C21 116.59(4) . . . no
C15 C22 C21 116.42(10) . . . no
O6 C24 O10 127.00(12) . . . yes
O6 C24 C25 116.55(4) . . . yes
O10 C24 C25 116.44(10) . . . yes
C7 C25 C11 127.19(11) . . . no
C7 C25 C24 116.31(10) . . . no
C11 C25 C24 116.48(4) . . . no
N4 C26 C41 100.83(3) . . . yes
C32 C29 C80 123.72(4) . . . no
C29 C32 C35 108.07(8) . . . no
C32 C35 C38 104.28(14) . . . no
C35 C38 C41 119.73(10) . . . no
C26 C41 C38 136.01(2) . . . no
C2 C7 H8 122.00 . . . no
C25 C7 H8 122.00 . . . no
C15 C11 H12 122.00 . . . no
C25 C11 H12 122.00 . . . no
C11 C15 H16 122.00 . . . no
C22 C15 H16 122.00 . . . no
N4 C26 H27 112.00 . . . no
N4 C26 H28 112.00 . . . no
C41 C26 H27 112.00 . . . no
C41 C26 H28 112.00 . . . no
H27 C26 H28 109.00 . . . no
C32 C29 H30 106.00 . . . no
C32 C29 H31 106.00 . . . no
C80 C29 H30 106.00 . . . no
C80 C29 H31 106.00 . . . no
H30 C29 H31 110.00 . . . no
C29 C32 H33 110.00 . . . no
C29 C32 H34 110.00 . . . no
C35 C32 H33 110.00 . . . no
C35 C32 H34 110.00 . . . no
H33 C32 H34 110.00 . . . no
C32 C35 H36 111.00 . . . no
C32 C35 H37 111.00 . . . no
C38 C35 H36 111.00 . . . no
C38 C35 H37 111.00 . . . no
H36 C35 H37 109.00 . . . no
C35 C38 H39 107.00 . . . no
C35 C38 H40 107.00 . . . no
C41 C38 H39 107.00 . . . no
C41 C38 H40 107.00 . . . no
H39 C38 H40 109.00 . . . no
C26 C41 H42 102.00 . . . no
C26 C41 H43 102.00 . . . no
C38 C41 H42 103.00 . . . no
C38 C41 H43 102.00 . . . no
H42 C41 H43 110.00 . . . no
C45 N44 C52 118.59(11) . . . yes
C47 N44 C52 119.21(10) . . . yes
C45 N44 C47 122.20(2) . . . yes
C29 C80 H83 109.00 . . . no
H81 C80 H83 110.00 . . . no
H82 C80 H83 110.00 . . . no
H81 C80 H82 109.00 . . . no
C29 C80 H81 110.00 . . . no
C29 C80 H82 109.00 . . . no
O51 C45 N44 121.13(11) . . . yes
O51 C45 H46 119.00 . . . no
N44 C45 H46 119.00 . . . no
N44 C47 H48 109.00 . . . no
N44 C47 H49 109.00 . . . no
N44 C47 H50 109.00 . . . no
H48 C47 H49 110.00 . . . no
H48 C47 H50 110.00 . . . no
H49 C47 H50 109.00 . . . no
N44 C52 H53 109.00 . . . no
N44 C52 H54 110.00 . . . no
N44 C52 H55 109.00 . . . no
H53 C52 H54 110.00 . . . no
H53 C52 H55 110.00 . . . no
H54 C52 H55 109.00 . . . no
C57 N56 C59 121.72(10) . . . yes
C57 N56 C64 118.50(7) . . . yes
C59 N56 C64 119.78(8) . . . yes
O63 C57 N56 120.91(5) . . . yes
O63 C57 H58 120.00 . . . no
N56 C57 H58 119.00 . . . no
N56 C59 H60 110.00 . . . no
N56 C59 H61 109.00 . . . no
N56 C59 H62 109.00 . . . no
H60 C59 H61 110.00 . . . no
H60 C59 H62 110.00 . . . no
H61 C59 H62 109.00 . . . no
N56 C64 H65 110.00 . . . no
N56 C64 H66 110.00 . . . no
N56 C64 H67 109.00 . . . no
H65 C64 H66 109.00 . . . no
H65 C64 H67 109.00 . . . no
H66 C64 H67 109.00 . . . no
C69 N68 C71 122.03(10) . . . yes
C69 N68 C76 118.57(13) . . . yes
C71 N68 C76 119.40(3) . . . yes
O75 C69 N68 121.00(12) . . . yes
O75 C69 H70 120.00 . . . no
N68 C69 H70 119.00 . . . no
N68 C71 H72 109.00 . . . no
N68 C71 H73 109.00 . . . no
N68 C71 H74 109.00 . . . no
H72 C71 H73 110.00 . . . no
H72 C71 H74 109.00 . . . no
H73 C71 H74 109.00 . . . no
N68 C76 H77 110.00 . . . no
N68 C76 H78 110.00 . . . no
N68 C76 H79 109.00 . . . no
H77 C76 H78 109.00 . . . no
H77 C76 H79 109.00 . . . no
H78 C76 H79 109.00 . . . no
C85 N84 C87 121.95(10) . . . yes
C85 N84 C92 118.17(5) . . . yes
C87 N84 C92 119.88(10) . . . yes
O91 C85 N84 120.55(7) . . . yes
O91 C85 H86 120.00 . . . no
N84 C85 H86 119.00 . . . no
N84 C87 H88 110.00 . . . no
N84 C87 H89 109.00 . . . no
N84 C87 H90 110.00 . . . no
H88 C87 H89 110.00 . . . no
H88 C87 H90 109.00 . . . no
H89 C87 H90 110.00 . . . no
N84 C92 H93 110.00 . . . no
N84 C92 H94 109.00 . . . no
N84 C92 H95 110.00 . . . no
H93 C92 H94 110.00 . . . no
H93 C92 H95 109.00 . . . no
H94 C92 H95 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
O3 Zr18 O1 C21 179.23 . . . . no
O17 Zr18 O1 C21 -115.78 . . . . no
O20 Zr18 O1 C21 -36.97 . . . . no
O23 Zr18 O1 C21 -69.84 . . . . no
O96 Zr18 O1 C21 35.59 . . . . no
O14 Zr18 O1 C21 115.40 2_555 . . . no
O20 Zr18 O1 C21 68.49 2_555 . . . no
O14 Zr18 O20 Zr19 154.20 2_555 . . 6_554 no
O20 Zr18 O20 Zr19 60.18 2_555 . . 6_554 no
O14 Zr18 O20 Zr18 -80.89 . 3_555 . . no
O96 Zr18 O20 Zr18 -0.06 . 3_555 . . no
O1 Zr18 O20 Zr18 -34.27 3_555 3_555 . . no
O3 Zr18 O20 Zr18 -159.22 3_555 3_555 . . no
O17 Zr18 O20 Zr18 152.39 3_555 3_555 . . no
O20 Zr18 O20 Zr18 59.87 3_555 3_555 . . no
O23 Zr18 O20 Zr18 119.95 3_555 3_555 . . no
O14 Zr18 O20 Zr19 159.08 . 3_555 . 6_554 no
O1 Zr18 O96 Zr18 159.15 . . . 2_555 no
O3 Zr18 O96 Zr18 34.19 . . . 2_555 no
O20 Zr18 O14 C21 37.02 . 3_555 . . no
O96 Zr18 O14 C21 -35.50 . 3_555 . . no
O1 Zr18 O14 C21 -115.36 3_555 3_555 . . no
O3 Zr18 O14 C21 116.89 3_555 3_555 . . no
O17 Zr18 O14 C21 -179.31 3_555 3_555 . . no
O20 Zr18 O14 C21 -68.33 3_555 3_555 . . no
O23 Zr18 O14 C21 69.88 3_555 3_555 . . no
O1 Zr18 O20 Zr18 80.89 . . . 3_555 no
O3 Zr18 O20 Zr18 -154.05 . . . 3_555 no
O17 Zr18 O20 Zr18 160.03 . . . 3_555 no
O23 Zr18 O20 Zr18 -119.91 . . . 3_555 no
O96 Zr18 O20 Zr18 0.06 . . . 3_555 no
O14 Zr18 O20 Zr18 34.19 2_555 . . 3_555 no
O20 Zr18 O20 Zr18 -59.83 2_555 . . 3_555 no
O1 Zr18 O20 Zr19 -159.10 . . . 6_554 no
O3 Zr18 O20 Zr19 -34.04 . . . 6_554 no
O17 Zr18 O20 Zr19 -79.96 . . . 6_554 no
O23 Zr18 O20 Zr19 0.10 . . . 6_554 no
O96 Zr18 O20 Zr19 120.07 . . . 6_554 no
O23 Zr18 O96 Zr18 -59.95 . . . 2_555 no
O1 Zr18 O23 Zr19 154.20 . . . 4_444 no
O3 Zr18 O23 Zr19 -80.75 . . . 4_444 no
O17 Zr18 O23 Zr19 -159.78 . . . 4_444 no
O20 Zr18 O23 Zr19 120.04 . . . 4_444 no
O96 Zr18 O23 Zr19 60.02 . . . 4_444 no
O14 Zr18 O23 Zr19 -34.05 2_555 . . 4_444 no
O20 Zr18 O23 Zr19 0.08 2_555 . . 4_444 no
O1 Zr18 O23 Zr19 34.06 . . . 6_554 no
O3 Zr18 O23 Zr19 159.11 . . . 6_554 no
O17 Zr18 O23 Zr19 80.08 . . . 6_554 no
O20 Zr18 O23 Zr19 -0.10 . . . 6_554 no
O96 Zr18 O23 Zr19 -60.12 . . . 6_554 no
O17 Zr18 O96 Zr18 -152.33 . . . 2_555 no
O20 Zr18 O96 Zr18 -120.00 . . . 2_555 no
O14 Zr18 O96 Zr18 80.83 . 3_555 . . no
O20 Zr18 O96 Zr18 0.06 . 3_555 . . no
O1 Zr18 O96 Zr18 -80.90 . . . 3_555 no
O3 Zr18 O96 Zr18 154.13 . . . 3_555 no
O17 Zr18 O96 Zr18 -32.39 . . . 3_555 no
O20 Zr18 O96 Zr18 -0.06 . . . 3_555 no
O23 Zr18 O96 Zr18 59.99 . . . 3_555 no
O20 Zr18 O23 Zr19 -120.06 2_555 . . 6_554 no
O14 Zr18 O23 Zr19 -154.19 2_555 . . 6_554 no
O13 Zr19 O6 C24 -115.85 . . . . no
O9 Zr19 O10 C24 116.97 2_655 2_655 . . no
O23 Zr19 O20 Zr18 -120.02 3_555 6_554 . . no
O6 Zr19 O20 Zr18 32.67 6_554 6_554 . . no
O23 Zr19 O20 Zr18 -0.10 . 6_554 . . no
O9 Zr19 O6 C24 179.33 . . . . no
O20 Zr19 O23 Zr18 -0.08 2_555 4_444 . . no
O23 Zr19 O23 Zr18 -60.16 2_555 4_444 . . no
O97 Zr19 O6 C24 35.79 . . . . no
O10 Zr19 O6 C24 114.85 3_665 . . . no
O23 Zr19 O6 C24 67.44 7_555 . . . no
O20 Zr19 O6 C24 -68.63 8_555 . . . no
O23 Zr19 O6 C24 -36.98 8_555 . . . no
O97 Zr19 O10 C24 -35.74 . 2_655 . . no
O6 Zr19 O10 C24 -114.83 2_655 2_655 . . no
O9 Zr19 O23 Zr18 -34.03 6_554 6_554 . . no
O13 Zr19 O23 Zr18 -79.98 6_554 6_554 . . no
O20 Zr19 O23 Zr19 -119.91 . 6_554 . 4_444 no
O13 Zr19 O10 C24 -179.39 2_655 2_655 . . no
O23 Zr19 O10 C24 36.99 8_555 2_655 . . no
O9 Zr19 O20 Zr18 159.13 6_554 6_554 . . no
O13 Zr19 O20 Zr18 80.06 6_554 6_554 . . no
O23 Zr19 O20 Zr18 120.00 . 6_554 . 3_555 no
O6 Zr19 O23 Zr18 -152.84 4_444 4_444 . . no
O9 Zr19 O23 Zr18 80.77 4_444 4_444 . . no
O13 Zr19 O23 Zr18 32.29 4_444 4_444 . . no
O10 Zr19 O23 Zr18 159.64 6_554 4_444 . . no
O20 Zr19 O23 Zr18 0.10 . 6_554 . . no
O23 Zr19 O23 Zr18 60.19 3_555 6_554 . . no
O6 Zr19 O23 Zr18 -159.64 6_554 6_554 . . no
O6 Zr19 O97 Zr19 -80.31 . . . 2_655 no
O9 Zr19 O97 Zr19 154.12 . . . 2_655 no
O13 Zr19 O97 Zr19 -32.34 . . . 2_655 no
O6 Zr19 O97 Zr19 159.72 . . . 3_665 no
O9 Zr19 O97 Zr19 34.15 . . . 3_665 no
O13 Zr19 O97 Zr19 -152.31 . . . 3_665 no
O10 Zr19 O97 Zr19 80.27 . 2_655 . . no
Zr18 O1 C21 O14 1.59 . . . . no
Zr18 O1 C21 C22 179.97 . . . . no
Zr19 O6 C24 C25 -179.94 . . . . no
Zr19 O6 C24 O10 1.38 . . . . no
Zr19 O10 C24 O6 -1.42 2_655 . . . no
Zr19 O10 C24 C25 179.90 2_655 . . . no
Zr18 O14 C21 O1 -1.67 3_555 . . . no
Zr18 O14 C21 C22 179.96 3_555 . . . no
C2 N4 C26 C41 147.16 . . . . no
C26 N4 C2 C7 134.10 . . . . no
C26 N4 C2 C22 -48.03 . . . . no
N4 C2 C22 C21 0.04 . . . . no
C7 C2 C22 C15 -3.47 . . . . no
C7 C2 C22 C21 177.98 . . . . no
N4 C2 C22 C15 178.58 . . . . no
C22 C2 C7 C25 3.19 . . . . no
N4 C2 C7 C25 -178.80 . . . . no
C2 C7 C25 C24 178.07 . . . . no
C2 C7 C25 C11 -3.69 . . . . no
C15 C11 C25 C7 3.69 . . . . no
C15 C11 C25 C24 -178.07 . . . . no
C25 C11 C15 C22 -3.19 . . . . no
C11 C15 C22 C21 -177.98 . . . . no
C11 C15 C22 C2 3.47 . . . . no
O1 C21 C22 C15 -178.62 . . . . no
O14 C21 C22 C2 178.62 . . . . no
O1 C21 C22 C2 0.08 . . . . no
O14 C21 C22 C15 -0.09 . . . . no
O6 C24 C25 C7 -0.19 . . . . no
O10 C24 C25 C7 178.63 . . . . no
O10 C24 C25 C11 0.20 . . . . no
O6 C24 C25 C11 -178.62 . . . . no
N4 C26 C41 C38 76.07 . . . . no
C80 C29 C32 C35 131.85 . . . . no
C29 C32 C35 C38 132.82 . . . . no
C32 C35 C38 C41 119.89 . . . . no
C35 C38 C41 C26 135.28 . . . . 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)
#
C7 H8 O6 0.9300 2.3800 2.711(6) 101.00 . yes
C11 H12 O10 0.9300 2.3800 2.711(6) 101.00 . yes
C15 H16 O14 0.9300 2.3900 2.713(6) 100.00 . yes
C26 H28 O1 0.9800 1.5600 2.149(4) 114.00 . yes
C26 H28 O17 0.9800 1.9700 2.634(5) 123.00 . yes
C29 H30 N4 0.9800 2.1800 2.696(6) 111.00 3_565 yes
C35 H36 O3 0.9800 2.2600 3.152(6) 151.00 . yes
C41 H42 O3 0.9800 2.0800 2.982(6) 152.00 . yes
C41 H42 O17 0.9800 2.3400 2.978(6) 122.00 . yes
C41 H43 O1 0.9800 2.3400 2.691(6) 100.00 . yes
C41 H43 O14 0.9800 1.9600 2.693(6) 130.00 2_555 yes
C80 H82 N4 0.9700 2.5300 3.055(6) 114.00 3_565 yes
C80 H83 O75 0.9700 2.1200 2.478(5) 100.00 2_555 yes
C80 H83 O75 0.9700 1.9900 2.405(5) 103.00 3_565 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_NONMOF
_database_code_depnum_ccdc_archive 'CCDC 2176063'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16.55 H21.05 N O10.67 Zr2, 1.52(C3 H7 N O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21.11 H31.69 N2.52 O12.19 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         698.21
_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'
Zr Zr -2.9673 0.5597 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.714(5)
_cell_length_b                   14.714(5)
_cell_length_c                   36.044(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6758(5)
_cell_formula_units_Z            9
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3181.3
_exptl_absorpt_coefficient_mu    6.214
_exptl_crystal_density_meas_temp ?
_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
Zr1 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr2 Zr Uiso 0.58577 0.41413 0.29323 1.000 0.0500 . . . .
O3 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O4 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O5 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O6 O Uiso 0.61387 0.57843 0.30723 1.000 0.0500 . . . .
O7 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O8 O Uiso 0.43317 0.38623 0.30723 1.000 0.0500 . . . .
O9 O Uiso 0.18110 0.01140 0.09020 1.000 0.0500 . . . .
O10 O Uiso 0.23350 0.28640 0.02610 1.000 0.0500 . . . .
O11 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O12 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O102 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O103 O Uiso 0.66667 0.33333 0.27303 1.000 0.0500 . . . .
N13 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C14 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C15 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C16 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C17 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C18 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C19 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C20 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C21 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C22 C Uiso 0.27360 0.33830 0.09710 0.950 0.0500 . . . .
C23 C Uiso -0.11864 0.39754 0.11425 0.950 0.0500 . . . .
C24 C Uiso -0.00161 0.45508 0.12510 0.950 0.0500 . . . .
C25 C Uiso 0.06075 0.44365 0.09285 0.950 0.0500 . . . .
C26 C Uiso 0.14710 0.43100 0.11200 0.950 0.0500 . . . .
C27 C Uiso 0.17520 0.35020 0.09720 0.950 0.0500 . . . .
O28 O Uiso 0.33530 0.51640 0.26470 0.380 0.0500 . . . .
C29 C Uiso -0.16960 0.30151 0.08809 0.950 0.0500 . . . .
C30 C Uiso -0.29000 0.23599 0.08167 0.950 0.0500 . . . .
C31 C Uiso -0.32591 0.11836 0.07781 0.950 0.0500 . . . .
N32 N Uiso 0.35390 0.51380 0.20140 0.380 0.0500 . . . .
C33 C Uiso 0.37340 0.56550 0.23640 0.380 0.0500 . . . .
C34 C Uiso 0.28000 0.40210 0.19720 0.380 0.0500 . . . .
C35 C Uiso 0.41000 0.57470 0.16930 0.380 0.0500 . . . .
O36 O Uiso 0.10527 0.08033 0.23113 0.380 0.0500 . . . .
N37 N Uiso 0.24447 0.15833 0.27123 0.380 0.0500 . . . .
C38 C Uiso 0.14797 0.07223 0.25843 0.380 0.0500 . . . .
C39 C Uiso 0.29057 0.26193 0.25423 0.380 0.0500 . . . .
C40 C Uiso 0.29727 0.14103 0.30143 0.380 0.0500 . . . .
O41 O Uiso 0.10947 0.44983 0.26843 0.380 0.0500 . . . .
N42 N Uiso 0.16407 0.51663 0.32723 0.380 0.0500 . . . .
C43 C Uiso 0.15967 0.45493 0.29573 0.380 0.0500 . . . .
C44 C Uiso 0.10137 0.56773 0.32963 0.380 0.0500 . . . .
C45 C Uiso 0.23347 0.52853 0.35723 0.380 0.0500 . . . .
O46 O Uiso 0.26007 0.34353 0.35583 0.380 0.0500 . . . .
N47 N Uiso 0.13247 0.27683 0.31103 0.380 0.0500 . . . .
C48 C Uiso 0.23857 0.33663 0.32313 0.380 0.0500 . . . .
C49 C Uiso 0.04507 0.23023 0.33723 0.380 0.0500 . . . .
C50 C Uiso 0.11227 0.26233 0.27153 0.380 0.0500 . . . .
H52 H Uiso 0.38955 0.34658 0.19788 1.000 0.0500 . . . .
H53 H Uiso 0.38959 0.04304 0.19791 1.000 0.0500 . . . .
H54 H Uiso 0.28244 -0.01063 0.13834 1.000 0.0500 . . . .
H55 H Uiso 0.26395 0.27470 0.07677 0.950 0.0500 . . . .
H56 H Uiso 0.34957 0.41487 0.09152 0.950 0.0500 . . . .
H57 H Uiso -0.13567 0.45896 0.10203 0.950 0.0500 . . . .
H58 H Uiso -0.16886 0.36562 0.14028 0.950 0.0500 . . . .
H59 H Uiso 0.00967 0.41836 0.15129 0.950 0.0500 . . . .
H60 H Uiso 0.02619 0.54153 0.13028 0.950 0.0500 . . . .
H61 H Uiso 0.09709 0.51726 0.07487 0.950 0.0500 . . . .
H62 H Uiso 0.00635 0.37191 0.07553 0.950 0.0500 . . . .
H63 H Uiso 0.12437 0.41195 0.14243 0.950 0.0500 . . . .
H64 H Uiso 0.22435 0.50863 0.11088 0.950 0.0500 . . . .
H65 H Uiso 0.14913 0.33871 0.06694 0.950 0.0500 . . . .
H66 H Uiso 0.12192 0.27071 0.11063 0.950 0.0500 . . . .
H67 H Uiso -0.14301 0.24479 0.09785 0.950 0.0500 . . . .
H68 H Uiso -0.13800 0.32699 0.05876 0.950 0.0500 . . . .
H69 H Uiso -0.31090 0.26420 0.05527 0.950 0.0500 . . . .
H70 H Uiso -0.33256 0.24681 0.10622 0.950 0.0500 . . . .
H71 H Uiso -0.27902 0.09734 0.09772 0.950 0.0500 . . . .
H72 H Uiso -0.31225 0.10123 0.04812 0.950 0.0500 . . . .
H73 H Uiso -0.41300 0.06957 0.08474 0.950 0.0500 . . . .
H74 H Uiso 0.42576 0.65446 0.23751 0.380 0.0500 . . . .
H75 H Uiso 0.31412 0.35523 0.21039 0.380 0.0500 . . . .
H76 H Uiso 0.26506 0.38189 0.16645 0.380 0.0500 . . . .
H77 H Uiso 0.20294 0.38171 0.21147 0.380 0.0500 . . . .
H78 H Uiso 0.35253 0.57968 0.14934 0.380 0.0500 . . . .
H79 H Uiso 0.45024 0.53542 0.15480 0.380 0.0500 . . . .
H80 H Uiso 0.47155 0.65711 0.17840 0.380 0.0500 . . . .
H81 H Uiso 0.11127 -0.00499 0.27439 0.380 0.0500 . . . .
H82 H Uiso 0.27406 0.25316 0.22314 0.380 0.0500 . . . .
H83 H Uiso 0.37898 0.30611 0.25909 0.380 0.0500 . . . .
H84 H Uiso 0.25472 0.30754 0.26716 0.380 0.0500 . . . .
H85 H Uiso 0.38573 0.18970 0.29704 0.380 0.0500 . . . .
H86 H Uiso 0.27260 0.05428 0.30275 0.380 0.0500 . . . .
H87 H Uiso 0.27551 0.16534 0.32854 0.380 0.0500 . . . .
H88 H Uiso 0.20392 0.40971 0.29617 0.380 0.0500 . . . .
H89 H Uiso 0.02692 0.51614 0.34617 0.380 0.0500 . . . .
H90 H Uiso 0.07940 0.58029 0.30051 0.380 0.0500 . . . .
H91 H Uiso 0.14866 0.64680 0.34409 0.380 0.0500 . . . .
H92 H Uiso 0.31719 0.59022 0.34954 0.380 0.0500 . . . .
H93 H Uiso 0.22968 0.45037 0.36268 0.380 0.0500 . . . .
H94 H Uiso 0.20862 0.55444 0.38328 0.380 0.0500 . . . .
H95 H Uiso 0.30423 0.37858 0.30196 0.380 0.0500 . . . .
H96 H Uiso 0.03167 0.15044 0.34660 0.380 0.0500 . . . .
H97 H Uiso -0.02891 0.21999 0.32319 0.380 0.0500 . . . .
H98 H Uiso 0.06424 0.28389 0.36235 0.380 0.0500 . . . .
H99 H Uiso 0.13642 0.20481 0.26055 0.380 0.0500 . . . .
H100 H Uiso 0.15946 0.34094 0.25677 0.380 0.0500 . . . .
H101 H Uiso 0.02503 0.22983 0.26617 0.380 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
Zr1 O3 2.2963(8) . . yes
Zr1 O4 2.2972(8) . . yes
Zr1 O10 2.1319(7) . . yes
Zr1 O11 2.1806(7) . . yes
Zr1 O12 2.1662(7) . . yes
Zr1 O102 2.1842(7) . . yes
Zr1 O9 2.2981(8) . 2_555 yes
Zr1 O11 2.1842(7) . 2_555 yes
Zr2 O5 2.1802(7) . . yes
Zr2 O6 2.2957(8) . . yes
Zr2 O8 2.1314(7) . . yes
Zr2 O103 2.1853(7) . . yes
Zr2 O7 2.1811(7) . 3_665 yes
Zr2 O12 2.1842(7) . 7_555 yes
Zr2 O11 2.1664(7) . 8_555 yes
Zr2 O12 2.1818(7) . 8_555 yes
O3 C18 1.3030(4) . . yes
O5 C20 1.3003(4) . . yes
O7 C20 1.3003(4) . . yes
O9 C18 1.3017(4) . . yes
N13 C14 1.4345(5) . . yes
N13 C22 1.4588(5) . . yes
C14 C15 1.4036(5) . . no
C14 C19 1.3912(5) . . no
C15 C21 1.3925(5) . . no
C16 C17 1.4036(5) . . no
C16 C21 1.3899(5) . . no
C17 C19 1.3938(5) . . no
C18 C19 1.5274(5) . . no
C20 C21 1.5303(5) . . no
C22 C27 1.5429(5) . . no
C23 C24 1.5418(5) . . no
C23 C29 1.5454(5) . . no
C24 C25 1.5414(5) . . no
C25 C26 1.5368(5) . . no
C26 C27 1.5364(5) . . no
O28 C33 1.2131(4) . . yes
C29 C30 1.5536(5) . . no
C30 C31 1.5426(5) . . no
C15 H52 1.1400 . . no
C16 H53 1.1400 . . no
C17 H54 1.1400 . . no
C22 H55 1.1400 . . no
C22 H56 1.1400 . . no
C23 H57 1.1400 . . no
C23 H58 1.1400 . . no
C24 H60 1.1400 . . no
C24 H59 1.1400 . . no
C25 H62 1.1400 . . no
C25 H61 1.1400 . . no
C26 H63 1.1400 . . no
C26 H64 1.1400 . . no
C27 H65 1.1400 . . no
C27 H66 1.1400 . . no
C29 H68 1.1400 . . no
C29 H67 1.1400 . . no
C30 H69 1.1400 . . no
C30 H70 1.1400 . . no
C31 H72 1.1400 . . no
C31 H73 1.1400 . . no
C31 H71 1.1400 . . no
N32 C33 1.4263(5) . . yes
N32 C34 1.4558(5) . . yes
N32 C35 1.4434(5) . . yes
O36 C38 1.2050(4) . . yes
C33 H74 1.1400 . . no
C34 H76 1.1400 . . no
C34 H77 1.1400 . . no
C34 H75 1.1400 . . no
C35 H79 1.1400 . . no
C35 H80 1.1400 . . no
C35 H78 1.1400 . . no
N37 C38 1.4266(5) . . yes
N37 C39 1.4578(5) . . yes
N37 C40 1.4321(5) . . yes
O41 C43 1.2100(4) . . yes
C38 H81 1.1400 . . no
C39 H83 1.1400 . . no
C39 H84 1.1400 . . no
C39 H82 1.1400 . . no
C40 H86 1.1400 . . no
C40 H87 1.1400 . . no
C40 H85 1.1400 . . no
N42 C43 1.4348(5) . . yes
N42 C44 1.4552(5) . . yes
N42 C45 1.4366(5) . . yes
O46 C48 1.2114(4) . . yes
C43 H88 1.1400 . . no
C44 H90 1.1400 . . no
C44 H91 1.1400 . . no
C44 H89 1.1400 . . no
C45 H93 1.1400 . . no
C45 H94 1.1400 . . no
C45 H92 1.1400 . . no
N47 C48 1.4241(5) . . yes
N47 C49 1.4608(5) . . yes
N47 C50 1.4483(5) . . yes
C48 H95 1.1400 . . no
C49 H96 1.1400 . . no
C49 H97 1.1400 . . no
C49 H98 1.1400 . . no
C50 H99 1.1400 . . no
C50 H100 1.1400 . . no
C50 H101 1.1400 . . 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
O3 Zr1 O4 121.24(1) . . . yes
O3 Zr1 O10 76.65(2) . . . yes
O3 Zr1 O11 77.26(2) . . . yes
O3 Zr1 O12 141.87(1) . . . yes
O3 Zr1 O102 77.33(1) . . . yes
O3 Zr1 O9 76.12(3) . . 2_555 yes
O3 Zr1 O11 141.75(1) . . 2_555 yes
O4 Zr1 O10 76.57(3) . . . yes
O4 Zr1 O11 141.94(1) . . . yes
O4 Zr1 O12 77.32(1) . . . yes
O4 Zr1 O102 141.78(2) . . . yes
O4 Zr1 O9 76.02(1) . . 2_555 yes
O4 Zr1 O11 77.32(2) . . 2_555 yes
O10 Zr1 O11 76.43(3) . . . yes
O10 Zr1 O12 76.35(1) . . . yes
O10 Zr1 O102 141.50(1) . . . yes
O9 Zr1 O10 122.45(2) 2_555 . . yes
O10 Zr1 O11 141.45(1) . . 2_555 yes
O11 Zr1 O12 70.60(1) . . . yes
O11 Zr1 O102 70.50(2) . . . yes
O9 Zr1 O11 141.81(1) 2_555 . . yes
O11 Zr1 O11 109.50(2) . . 2_555 yes
O12 Zr1 O102 109.44(1) . . . yes
O9 Zr1 O12 141.78(1) 2_555 . . yes
O11 Zr1 O12 70.59(1) 2_555 . . yes
O9 Zr1 O102 77.29(2) 2_555 . . yes
O11 Zr1 O102 70.43(1) 2_555 . . yes
O9 Zr1 O11 77.17(2) 2_555 . 2_555 yes
O5 Zr2 O6 122.16(1) . . . yes
O5 Zr2 O8 76.99(2) . . . yes
O5 Zr2 O103 76.61(2) . . . yes
O5 Zr2 O7 76.94(2) . . 3_665 yes
O5 Zr2 O12 141.43(1) . . 7_555 yes
O5 Zr2 O11 141.49(1) . . 8_555 yes
O5 Zr2 O12 76.50(2) . . 8_555 yes
O6 Zr2 O8 76.62(1) . . . yes
O6 Zr2 O103 141.80(1) . . . yes
O6 Zr2 O7 76.41(2) . . 3_665 yes
O6 Zr2 O12 77.34(1) . . 7_555 yes
O6 Zr2 O11 77.35(1) . . 8_555 yes
O6 Zr2 O12 141.96(2) . . 8_555 yes
O8 Zr2 O103 141.45(1) . . . yes
O7 Zr2 O8 123.37(1) 3_665 . . yes
O8 Zr2 O12 141.48(2) . . 7_555 yes
O8 Zr2 O11 76.36(1) . . 8_555 yes
O8 Zr2 O12 76.41(1) . . 8_555 yes
O7 Zr2 O103 76.59(2) 3_665 . . yes
O12 Zr2 O103 70.41(2) 7_555 . . yes
O11 Zr2 O103 109.40(1) 8_555 . . yes
O12 Zr2 O103 70.46(2) 8_555 . . yes
O7 Zr2 O12 76.46(2) 3_665 . 7_555 yes
O7 Zr2 O11 141.46(1) 3_665 . 8_555 yes
O7 Zr2 O12 141.47(1) 3_665 . 8_555 yes
O11 Zr2 O12 70.59(1) 8_555 . 7_555 yes
O12 Zr2 O12 109.46(1) 7_555 . 8_555 yes
O11 Zr2 O12 70.57(1) 8_555 . 8_555 yes
Zr1 O3 C18 132.18(1) . . . yes
Zr2 O5 C20 133.00(1) . . . yes
Zr2 O7 C20 133.02(1) 2_655 . . yes
Zr1 O9 C18 132.23(1) 3_555 . . yes
Zr1 O11 Zr1 109.60(2) . . 3_555 yes
Zr1 O11 Zr2 109.44(1) . . 6_554 yes
Zr1 O11 Zr2 109.41(1) 3_555 . 6_554 yes
Zr1 O12 Zr2 109.41(1) . . 4_444 yes
Zr1 O12 Zr2 109.40(1) . . 6_554 yes
Zr2 O12 Zr2 109.65(2) 4_444 . 6_554 yes
Zr1 O102 Zr1 109.47(1) . . 2_555 yes
Zr1 O102 Zr1 109.47(2) . . 3_555 yes
Zr1 O102 Zr1 109.47(2) 2_555 . 3_555 yes
Zr2 O103 Zr2 109.48(2) . . 2_655 yes
Zr2 O103 Zr2 109.48(2) . . 3_665 yes
Zr2 O103 Zr2 109.48(1) 2_655 . 3_665 yes
C14 N13 C22 132.68(1) . . . yes
N13 C14 C15 120.35(2) . . . yes
N13 C14 C19 123.11(2) . . . yes
C15 C14 C19 116.51(1) . . . no
C14 C15 C21 116.28(2) . . . no
C17 C16 C21 116.40(1) . . . no
C16 C17 C19 116.39(2) . . . no
O3 C18 O9 126.83(2) . . . yes
O3 C18 C19 116.51(2) . . . yes
O9 C18 C19 116.65(1) . . . yes
C14 C19 C17 127.01(2) . . . no
C14 C19 C18 116.57(1) . . . no
C17 C19 C18 116.40(2) . . . no
O5 C20 O7 127.04(2) . . . yes
O5 C20 C21 116.53(1) . . . yes
O7 C20 C21 116.42(2) . . . yes
C15 C21 C16 127.23(2) . . . no
C15 C21 C20 116.29(2) . . . no
C16 C21 C20 116.46(1) . . . no
N13 C22 C27 100.85(1) . . . yes
C24 C23 C29 123.71(1) . . . no
C23 C24 C25 108.13(2) . . . no
C24 C25 C26 104.35(2) . . . no
C25 C26 C27 119.76(1) . . . no
C22 C27 C26 136.01(1) . . . no
C23 C29 C30 122.66(1) . . . no
C29 C30 C31 110.75(1) . . . no
C14 C15 H52 120.00 . . . no
C21 C15 H52 124.00 . . . no
C17 C16 H53 120.00 . . . no
C21 C16 H53 124.00 . . . no
C16 C17 H54 120.00 . . . no
C19 C17 H54 124.00 . . . no
N13 C22 H55 111.00 . . . no
N13 C22 H56 109.00 . . . no
C27 C22 H55 111.00 . . . no
C27 C22 H56 114.00 . . . no
H55 C22 H56 111.00 . . . no
C24 C23 H57 107.00 . . . no
C24 C23 H58 109.00 . . . no
C29 C23 H57 107.00 . . . no
C29 C23 H58 102.00 . . . no
H57 C23 H58 107.00 . . . no
C23 C24 H59 110.00 . . . no
C23 C24 H60 109.00 . . . no
C25 C24 H59 110.00 . . . no
C25 C24 H60 110.00 . . . no
H59 C24 H60 110.00 . . . no
C24 C25 H61 110.00 . . . no
C24 C25 H62 109.00 . . . no
C26 C25 H61 110.00 . . . no
C26 C25 H62 112.00 . . . no
H61 C25 H62 110.00 . . . no
C25 C26 H63 108.00 . . . no
C25 C26 H64 109.00 . . . no
C27 C26 H63 108.00 . . . no
C27 C26 H64 104.00 . . . no
H63 C26 H64 108.00 . . . no
C22 C27 H65 104.00 . . . no
C22 C27 H66 95.00 . . . no
C26 C27 H65 104.00 . . . no
C26 C27 H66 109.00 . . . no
H65 C27 H66 104.00 . . . no
C23 C29 H67 107.00 . . . no
C23 C29 H68 109.00 . . . no
C30 C29 H67 107.00 . . . no
C30 C29 H68 103.00 . . . no
H67 C29 H68 107.00 . . . no
C29 C30 H69 109.00 . . . no
C29 C30 H70 109.00 . . . no
C31 C30 H69 109.00 . . . no
C31 C30 H70 109.00 . . . no
H69 C30 H70 109.00 . . . no
C30 C31 H71 109.00 . . . no
C30 C31 H72 109.00 . . . no
C30 C31 H73 109.00 . . . no
H71 C31 H72 109.00 . . . no
H71 C31 H73 109.00 . . . no
H72 C31 H73 109.00 . . . no
C33 N32 C34 122.12(1) . . . yes
C33 N32 C35 118.54(2) . . . yes
C34 N32 C35 119.34(1) . . . yes
O28 C33 N32 121.08(2) . . . yes
O28 C33 H74 120.00 . . . no
N32 C33 H74 119.00 . . . no
N32 C34 H75 109.00 . . . no
N32 C34 H76 109.00 . . . no
N32 C34 H77 109.00 . . . no
H75 C34 H76 109.00 . . . no
H75 C34 H77 109.00 . . . no
H76 C34 H77 109.00 . . . no
N32 C35 H78 109.00 . . . no
N32 C35 H79 109.00 . . . no
N32 C35 H80 109.00 . . . no
H78 C35 H79 109.00 . . . no
H78 C35 H80 109.00 . . . no
H79 C35 H80 109.00 . . . no
C38 N37 C39 121.92(1) . . . yes
C38 N37 C40 118.39(2) . . . yes
C39 N37 C40 119.68(1) . . . yes
O36 C38 N37 120.86(2) . . . yes
O36 C38 H81 120.00 . . . no
N37 C38 H81 119.00 . . . no
N37 C39 H82 109.00 . . . no
N37 C39 H83 109.00 . . . no
N37 C39 H84 109.00 . . . no
H82 C39 H83 109.00 . . . no
H82 C39 H84 109.00 . . . no
H83 C39 H84 109.00 . . . no
N37 C40 H85 109.00 . . . no
N37 C40 H86 109.00 . . . no
N37 C40 H87 109.00 . . . no
H85 C40 H86 109.00 . . . no
H85 C40 H87 109.00 . . . no
H86 C40 H87 109.00 . . . no
C43 N42 C44 122.29(1) . . . yes
C43 N42 C45 118.50(2) . . . yes
C44 N42 C45 119.20(2) . . . yes
O41 C43 N42 121.05(2) . . . yes
O41 C43 H88 119.00 . . . no
N42 C43 H88 120.00 . . . no
N42 C44 H89 109.00 . . . no
N42 C44 H90 109.00 . . . no
N42 C44 H91 109.00 . . . no
H89 C44 H90 109.00 . . . no
H89 C44 H91 109.00 . . . no
H90 C44 H91 109.00 . . . no
N42 C45 H92 109.00 . . . no
N42 C45 H93 109.00 . . . no
N42 C45 H94 109.00 . . . no
H92 C45 H93 109.00 . . . no
H92 C45 H94 109.00 . . . no
H93 C45 H94 109.00 . . . no
C48 N47 C49 121.86(2) . . . yes
C48 N47 C50 118.22(1) . . . yes
C49 N47 C50 119.91(2) . . . yes
O46 C48 N47 120.63(1) . . . yes
O46 C48 H95 119.00 . . . no
N47 C48 H95 120.00 . . . no
N47 C49 H96 109.00 . . . no
N47 C49 H97 109.00 . . . no
N47 C49 H98 109.00 . . . no
H96 C49 H97 109.00 . . . no
H96 C49 H98 109.00 . . . no
H97 C49 H98 109.00 . . . no
N47 C50 H99 109.00 . . . no
N47 C50 H100 109.00 . . . no
N47 C50 H101 109.00 . . . no
H99 C50 H100 109.00 . . . no
H99 C50 H101 109.00 . . . no
H100 C50 H101 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
O4 Zr1 O3 C18 179.23 . . . . no
O10 Zr1 O3 C18 -115.80 . . . . no
O11 Zr1 O3 C18 -36.97 . . . . no
O12 Zr1 O3 C18 -69.85 . . . . no
O102 Zr1 O3 C18 35.58 . . . . no
O9 Zr1 O3 C18 115.40 2_555 . . . no
O11 Zr1 O3 C18 68.47 2_555 . . . no
O9 Zr1 O11 Zr2 154.17 2_555 . . 6_554 no
O11 Zr1 O11 Zr2 60.20 2_555 . . 6_554 no
O9 Zr1 O11 Zr1 -80.94 . 3_555 . . no
O102 Zr1 O11 Zr1 -0.07 . 3_555 . . no
O3 Zr1 O11 Zr1 -34.27 3_555 3_555 . . no
O4 Zr1 O11 Zr1 -159.24 3_555 3_555 . . no
O10 Zr1 O11 Zr1 152.39 3_555 3_555 . . no
O11 Zr1 O11 Zr1 59.82 3_555 3_555 . . no
O12 Zr1 O11 Zr1 119.92 3_555 3_555 . . no
O9 Zr1 O11 Zr2 159.06 . 3_555 . 6_554 no
O3 Zr1 O102 Zr1 159.16 . . . 2_555 no
O4 Zr1 O102 Zr1 34.15 . . . 2_555 no
O11 Zr1 O9 C18 37.01 . 3_555 . . no
O102 Zr1 O9 C18 -35.48 . 3_555 . . no
O3 Zr1 O9 C18 -115.35 3_555 3_555 . . no
O4 Zr1 O9 C18 116.91 3_555 3_555 . . no
O10 Zr1 O9 C18 -179.31 3_555 3_555 . . no
O11 Zr1 O9 C18 -68.31 3_555 3_555 . . no
O12 Zr1 O9 C18 69.89 3_555 3_555 . . no
O3 Zr1 O11 Zr1 80.94 . . . 3_555 no
O4 Zr1 O11 Zr1 -154.05 . . . 3_555 no
O10 Zr1 O11 Zr1 160.05 . . . 3_555 no
O12 Zr1 O11 Zr1 -119.88 . . . 3_555 no
O102 Zr1 O11 Zr1 0.06 . . . 3_555 no
O9 Zr1 O11 Zr1 34.19 2_555 . . 3_555 no
O11 Zr1 O11 Zr1 -59.78 2_555 . . 3_555 no
O3 Zr1 O11 Zr2 -159.08 . . . 6_554 no
O4 Zr1 O11 Zr2 -34.07 . . . 6_554 no
O10 Zr1 O11 Zr2 -79.97 . . . 6_554 no
O12 Zr1 O11 Zr2 0.10 . . . 6_554 no
O102 Zr1 O11 Zr2 120.04 . . . 6_554 no
O12 Zr1 O102 Zr1 -59.98 . . . 2_555 no
O3 Zr1 O12 Zr2 154.20 . . . 4_444 no
O4 Zr1 O12 Zr2 -80.75 . . . 4_444 no
O10 Zr1 O12 Zr2 -159.78 . . . 4_444 no
O11 Zr1 O12 Zr2 120.04 . . . 4_444 no
O102 Zr1 O12 Zr2 60.02 . . . 4_444 no
O9 Zr1 O12 Zr2 -34.05 2_555 . . 4_444 no
O11 Zr1 O12 Zr2 0.08 2_555 . . 4_444 no
O3 Zr1 O12 Zr2 34.06 . . . 6_554 no
O4 Zr1 O12 Zr2 159.11 . . . 6_554 no
O10 Zr1 O12 Zr2 80.08 . . . 6_554 no
O11 Zr1 O12 Zr2 -0.10 . . . 6_554 no
O102 Zr1 O12 Zr2 -60.12 . . . 6_554 no
O10 Zr1 O102 Zr1 -152.36 . . . 2_555 no
O11 Zr1 O102 Zr1 -120.06 . . . 2_555 no
O9 Zr1 O102 Zr1 80.77 . 3_555 . . no
O11 Zr1 O102 Zr1 0.06 . 3_555 . . no
O3 Zr1 O102 Zr1 -80.84 . . . 3_555 no
O4 Zr1 O102 Zr1 154.15 . . . 3_555 no
O10 Zr1 O102 Zr1 -32.36 . . . 3_555 no
O11 Zr1 O102 Zr1 -0.06 . . . 3_555 no
O12 Zr1 O102 Zr1 60.02 . . . 3_555 no
O11 Zr1 O12 Zr2 -120.06 2_555 . . 6_554 no
O9 Zr1 O12 Zr2 -154.19 2_555 . . 6_554 no
O8 Zr2 O5 C20 -115.87 . . . . no
O6 Zr2 O7 C20 116.99 2_655 2_655 . . no
O12 Zr2 O11 Zr1 -120.02 3_555 6_554 . . no
O5 Zr2 O11 Zr1 32.68 6_554 6_554 . . no
O12 Zr2 O11 Zr1 -0.10 . 6_554 . . no
O6 Zr2 O5 C20 179.33 . . . . no
O11 Zr2 O12 Zr1 -0.08 2_555 4_444 . . no
O12 Zr2 O12 Zr1 -60.18 2_555 4_444 . . no
O103 Zr2 O5 C20 35.77 . . . . no
O7 Zr2 O5 C20 114.85 3_665 . . . no
O12 Zr2 O5 C20 67.41 7_555 . . . no
O11 Zr2 O5 C20 -68.65 8_555 . . . no
O12 Zr2 O5 C20 -36.98 8_555 . . . no
O103 Zr2 O7 C20 -35.72 . 2_655 . . no
O5 Zr2 O7 C20 -114.82 2_655 2_655 . . no
O6 Zr2 O12 Zr1 -34.06 6_554 6_554 . . no
O8 Zr2 O12 Zr1 -79.99 6_554 6_554 . . no
O11 Zr2 O12 Zr2 -119.89 . 6_554 . 4_444 no
O8 Zr2 O7 C20 -179.39 2_655 2_655 . . no
O12 Zr2 O7 C20 36.99 8_555 2_655 . . no
O6 Zr2 O11 Zr1 159.13 6_554 6_554 . . no
O8 Zr2 O11 Zr1 80.06 6_554 6_554 . . no
O12 Zr2 O11 Zr1 120.00 . 6_554 . 3_555 no
O5 Zr2 O12 Zr1 -152.82 4_444 4_444 . . no
O6 Zr2 O12 Zr1 80.78 4_444 4_444 . . no
O8 Zr2 O12 Zr1 32.32 4_444 4_444 . . no
O7 Zr2 O12 Zr1 159.62 6_554 4_444 . . no
O11 Zr2 O12 Zr1 0.10 . 6_554 . . no
O12 Zr2 O12 Zr1 60.21 3_555 6_554 . . no
O5 Zr2 O12 Zr1 -159.62 6_554 6_554 . . no
O5 Zr2 O103 Zr2 -80.25 . . . 2_655 no
O6 Zr2 O103 Zr2 154.14 . . . 2_655 no
O8 Zr2 O103 Zr2 -32.31 . . . 2_655 no
O5 Zr2 O103 Zr2 159.73 . . . 3_665 no
O6 Zr2 O103 Zr2 34.12 . . . 3_665 no
O8 Zr2 O103 Zr2 -152.33 . . . 3_665 no
O7 Zr2 O103 Zr2 80.21 . 2_655 . . no
Zr1 O3 C18 O9 1.60 . . . . no
Zr1 O3 C18 C19 179.96 . . . . no
Zr2 O5 C20 C21 -179.93 . . . . no
Zr2 O5 C20 O7 1.39 . . . . no
Zr2 O7 C20 O5 -1.43 2_655 . . . no
Zr2 O7 C20 C21 179.89 2_655 . . . no
Zr1 O9 C18 O3 -1.67 3_555 . . . no
Zr1 O9 C18 C19 179.97 3_555 . . . no
C14 N13 C22 C27 147.16 . . . . no
C22 N13 C14 C15 134.06 . . . . no
C22 N13 C14 C19 -48.07 . . . . no
N13 C14 C19 C18 0.04 . . . . no
C15 C14 C19 C17 -3.47 . . . . no
C15 C14 C19 C18 177.98 . . . . no
N13 C14 C19 C17 178.58 . . . . no
C19 C14 C15 C21 3.19 . . . . no
N13 C14 C15 C21 -178.80 . . . . no
C14 C15 C21 C20 178.07 . . . . no
C14 C15 C21 C16 -3.69 . . . . no
C17 C16 C21 C15 3.69 . . . . no
C17 C16 C21 C20 -178.07 . . . . no
C21 C16 C17 C19 -3.19 . . . . no
C16 C17 C19 C18 -177.98 . . . . no
C16 C17 C19 C14 3.47 . . . . no
O3 C18 C19 C17 -178.62 . . . . no
O9 C18 C19 C14 178.62 . . . . no
O3 C18 C19 C14 0.08 . . . . no
O9 C18 C19 C17 -0.09 . . . . no
O5 C20 C21 C15 -0.19 . . . . no
O7 C20 C21 C15 178.63 . . . . no
O7 C20 C21 C16 0.20 . . . . no
O5 C20 C21 C16 -178.62 . . . . no
N13 C22 C27 C26 76.12 . . . . no
C29 C23 C24 C25 29.31 . . . . no
C24 C23 C29 C30 171.72 . . . . no
C23 C24 C25 C26 -142.90 . . . . no
C24 C25 C26 C27 138.36 . . . . no
C25 C26 C27 C22 152.57 . . . . no
C23 C29 C30 C31 -142.80 . . . . 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)
#
C22 H55 O3 1.1400 1.4900 2.1661(7) 110.00 . yes
C22 H55 O10 1.1400 1.9100 2.6514(9) 119.00 . yes
C25 H62 O4 1.1400 2.3600 3.1860(11) 128.00 . yes
C27 H65 O4 1.1400 1.9200 3.0029(10) 157.00 . yes
C27 H65 O10 1.1400 2.2900 2.9983(10) 118.00 . yes
C27 H66 O3 1.1400 2.1900 2.7121(9) 105.00 . yes
C27 H66 O9 1.1400 1.9200 2.7136(9) 123.00 2_555 yes
C31 H71 O3 1.1400 2.5100 3.4025(12) 134.00 2_555 yes
C31 H71 N13 1.1400 2.2100 3.1550(11) 139.00 2_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_HEXMOFAsIII
_database_code_depnum_ccdc_archive 'CCDC 2176062'
loop_
_audit_author_name
_audit_author_address
'Manolis J. Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13.64 H18.22 As N O12.67 Zr2, 3(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C13.64 H24.22 As N O15.67 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         710.27
_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'
As As 0.0499 2.0058 ' 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           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_symmetry_Int_Tables_number      146

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z

_cell_length_a                   14.62(4)
_cell_length_b                   14.62(4)
_cell_length_c                   35.74(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6616(41)
_cell_formula_units_Z            9
_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)'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3162.5
_exptl_absorpt_coefficient_mu    7.627
_exptl_crystal_density_meas_temp ?



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
Zr1 Zr Uiso 0.08090 0.16160 0.04010 1.000 0.0500 . . . .
Zr2 Zr Uiso 0.16169 0.08090 -0.04010 1.000 0.0500 . . . .
As45 As Uiso 0.32419 0.40554 -0.00824 1.000 0.0500 . . . .
O3 O Uiso 0.18110 0.16970 0.09020 1.000 0.0500 . . . .
O4 O Uiso 0.05280 0.29790 0.02610 1.000 0.0500 . . . .
O5 O Uiso 0.49100 0.32460 0.24590 1.000 0.0500 . . . .
O6 O Uiso 0.49100 0.16640 0.24590 1.000 0.0500 . . . .
O7 O Uiso -0.01140 0.16970 0.09020 1.000 0.0500 . . . .
O8 O Uiso 0.16150 0.08080 0.02000 1.000 0.0500 . . . .
O9 O Uiso 0.08080 0.16150 -0.02000 1.000 0.0500 . . . .
O42 O Uiso 0.44956 0.43923 0.00996 1.000 0.0500 . . . .
O43 O Uiso 0.31331 0.51939 -0.00121 1.000 0.0500 . . . .
O44 O Uiso 0.23341 0.31198 0.02371 1.000 0.0500 . . . .
O46 O Uiso 0.29033 0.24707 -0.04377 1.000 0.0500 . . . .
O53 O Uiso 0.30526 0.07727 -0.01639 1.000 0.0500 . . . .
O60 O Uiso 0.00000 0.00000 0.06030 1.000 0.0500 . . . .
O61 O Uiso 0.00000 0.00000 -0.06030 1.000 0.0500 . . . .
N10 N Uiso 0.27330 0.30540 0.13530 1.000 0.0500 . . . .
C11 C Uiso 0.30550 0.23740 0.15190 1.000 0.0500 . . . .
C12 C Uiso 0.36660 0.26800 0.18430 1.000 0.0500 . . . .
C13 C Uiso 0.36660 0.09860 0.18430 1.000 0.0500 . . . .
C14 C Uiso 0.30550 0.06800 0.15190 1.000 0.0500 . . . .
C15 C Uiso 0.20670 0.10330 0.10360 1.000 0.0500 . . . .
C16 C Uiso 0.27630 0.13820 0.13810 1.000 0.0500 . . . .
C17 C Uiso 0.46540 0.23270 0.23260 1.000 0.0500 . . . .
C18 C Uiso 0.39580 0.19780 0.19800 1.000 0.0500 . . . .
C19 C Uiso 0.27360 0.33830 0.09710 0.940 0.0500 . . . .
C20 C Uiso -0.00370 0.53100 0.10750 0.940 0.0500 . . . .
C21 C Uiso 0.11620 0.57860 0.11030 0.940 0.0500 . . . .
C22 C Uiso 0.14750 0.51310 0.08550 0.940 0.0500 . . . .
C23 C Uiso 0.14710 0.43100 0.11200 0.940 0.0500 . . . .
C24 C Uiso 0.17520 0.35020 0.09720 0.940 0.0500 . . . .
O47 O Uiso 0.51233 0.22767 0.08067 1.000 0.0500 . . . .
O48 O Uiso 0.30900 0.19400 0.01900 1.000 0.0500 . . . .
O49 O Uiso 0.04567 0.16733 0.25833 1.000 0.0500 . . . .
H26 H Uiso 0.38977 0.34729 0.19801 1.000 0.0600 . . . .
H27 H Uiso 0.38981 0.04254 0.19803 1.000 0.0600 . . . .
H28 H Uiso 0.28223 -0.01135 0.13822 1.000 0.0600 . . . .
H29 H Uiso 0.26387 0.27413 0.07657 0.940 0.0500 . . . .
H30 H Uiso 0.35026 0.41557 0.09147 0.940 0.0500 . . . .
H31 H Uiso -0.04466 0.44300 0.11454 0.940 0.0500 . . . .
H32 H Uiso -0.02556 0.54164 0.07780 0.940 0.0500 . . . .
H33 H Uiso -0.03034 0.57284 0.12808 0.940 0.0500 . . . .
H34 H Uiso 0.13926 0.57541 0.14058 0.940 0.0500 . . . .
H35 H Uiso 0.15738 0.66432 0.10030 0.940 0.0500 . . . .
H36 H Uiso 0.23013 0.56533 0.07343 0.940 0.0500 . . . .
H37 H Uiso 0.08718 0.47491 0.06197 0.940 0.0500 . . . .
H38 H Uiso 0.06499 0.38550 0.12515 0.940 0.0500 . . . .
H39 H Uiso 0.20647 0.47288 0.13554 0.940 0.0500 . . . .
H40 H Uiso 0.14889 0.33859 0.06666 0.940 0.0500 . . . .
H41 H Uiso 0.12144 0.27000 0.11076 0.940 0.0500 . . . .
H50 H Uiso 0.41965 0.39429 0.03651 1.000 0.0500 . . . .
H51 H Uiso 0.26197 0.49134 0.02400 1.000 0.0500 . . . .
H52 H Uiso 0.25511 0.25114 0.03073 1.000 0.0500 . . . .
H56 H Uiso 0.57748 0.25685 0.10135 1.000 0.0500 . . . .
H57 H Uiso 0.46856 0.14011 0.08066 1.000 0.0500 . . . .
H58 H Uiso 0.37413 0.22318 0.03968 1.000 0.0500 . . . .
H59 H Uiso 0.26522 0.10645 0.01900 1.000 0.0500 . . . .
H54 H Uiso 0.00971 0.10219 0.27902 1.000 0.0500 . . . .
H55 H Uiso 0.00189 0.21111 0.25833 1.000 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
Zr1 O3 2.279(6) . . yes
Zr1 O4 2.282(6) . . yes
Zr1 O7 2.281(6) . . yes
Zr1 O8 2.166(6) . . yes
Zr1 O9 2.148(6) . . yes
Zr1 O44 2.290(6) . . yes
Zr1 O60 2.170(6) . . yes
Zr1 O8 2.170(6) . 2_555 yes
Zr2 O8 2.148(6) . . yes
Zr2 O9 2.167(6) . . yes
Zr2 O46 2.211(6) . . yes
Zr2 O53 2.289(6) . . yes
Zr2 O61 2.171(6) . . yes
Zr2 O9 2.170(6) . 3_555 yes
Zr2 O6 2.164(6) . 5_544 yes
Zr2 O5 2.164(6) . 6_554 yes
As45 O42 1.767(5) . . yes
As45 O43 1.767(5) . . yes
As45 O44 1.767(5) . . yes
O3 C15 1.294(4) . . yes
O5 C17 1.292(4) . . yes
O6 C17 1.292(4) . . yes
O7 C15 1.293(4) . 2_555 yes
N10 C11 1.425(4) . . yes
N10 C19 1.447(4) . . yes
O42 H50 1.1100 . . no
O43 H51 1.1100 . . no
O44 H52 1.1100 . . no
C11 C12 1.393(4) . . no
C11 C16 1.382(4) . . no
C12 C18 1.383(4) . . no
C13 C14 1.393(4) . . no
C13 C18 1.381(4) . . no
C14 C16 1.385(4) . . no
C15 C16 1.516(4) . . no
C17 C18 1.519(4) . . no
C19 C24 1.533(4) . . no
C20 C21 1.532(4) . . no
C21 C22 1.533(4) . . no
C22 C23 1.527(4) . . no
C23 C24 1.526(4) . . no
C12 H26 1.1400 . . no
C13 H27 1.1400 . . no
C14 H28 1.1400 . . no
C19 H29 1.1400 . . no
C19 H30 1.1400 . . no
C20 H31 1.1400 . . no
C20 H32 1.1400 . . no
C20 H33 1.1400 . . no
C21 H34 1.1400 . . no
C21 H35 1.1400 . . no
C22 H36 1.1400 . . no
C22 H37 1.1400 . . no
C23 H38 1.1400 . . no
C23 H39 1.1400 . . no
C24 H40 1.1400 . . no
C24 H41 1.1400 . . no
O47 H56 1.1100 . . no
O47 H57 1.1100 . . no
O48 H58 1.1100 . . no
O48 H59 1.1100 . . no
O49 H54 1.1100 . . no
O49 H55 1.1100 . . 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
O3 Zr1 O4 121.24(6) . . . yes
O3 Zr1 O7 76.2(2) . . . yes
O3 Zr1 O8 77.18(16) . . . yes
O3 Zr1 O9 141.81(11) . . . yes
O3 Zr1 O44 81.90(16) . . . yes
O3 Zr1 O60 77.37(9) . . . yes
O3 Zr1 O8 141.76(6) . . 2_555 yes
O4 Zr1 O7 75.95(10) . . . yes
O4 Zr1 O8 142.00(9) . . . yes
O4 Zr1 O9 77.35(5) . . . yes
O4 Zr1 O44 67.6(2) . . . yes
O4 Zr1 O60 141.78(15) . . . yes
O4 Zr1 O8 77.33(15) . . 2_555 yes
O7 Zr1 O8 141.82(6) . . . yes
O7 Zr1 O9 141.72(11) . . . yes
O7 Zr1 O44 117.92(14) . . . yes
O7 Zr1 O60 77.33(12) . . . yes
O7 Zr1 O8 77.09(18) . . 2_555 yes
O8 Zr1 O9 70.63(6) . . . yes
O8 Zr1 O44 84.5(2) . . . yes
O8 Zr1 O60 70.46(18) . . . yes
O8 Zr1 O8 109.54(18) . . 2_555 yes
O9 Zr1 O44 75.22(5) . . . yes
O9 Zr1 O60 109.40(7) . . . yes
O8 Zr1 O9 70.63(7) 2_555 . . yes
O44 Zr1 O60 150.38(6) . . . yes
O8 Zr1 O44 135.32(11) 2_555 . . yes
O8 Zr1 O60 70.39(6) 2_555 . . yes
O8 Zr2 O9 70.61(6) . . . yes
O8 Zr2 O46 93.45(1) . . . yes
O8 Zr2 O53 68.32(8) . . . yes
O8 Zr2 O61 109.36(7) . . . yes
O8 Zr2 O9 70.63(7) . . 3_555 yes
O6 Zr2 O8 141.40(11) 5_544 . . yes
O5 Zr2 O8 141.43(11) 6_554 . . yes
O9 Zr2 O46 79.5(2) . . . yes
O9 Zr2 O53 130.24(12) . . . yes
O9 Zr2 O61 70.42(18) . . . yes
O9 Zr2 O9 109.50(18) . . 3_555 yes
O6 Zr2 O9 141.48(6) 5_544 . . yes
O5 Zr2 O9 76.42(16) 6_554 . . yes
O46 Zr2 O53 76.19(17) . . . yes
O46 Zr2 O61 132.48(7) . . . yes
O9 Zr2 O46 156.63(7) 3_555 . . yes
O6 Zr2 O46 110.53(14) 5_544 . . yes
O5 Zr2 O46 60.76(12) 6_554 . . yes
O53 Zr2 O61 150.69(12) . . . yes
O9 Zr2 O53 81.91(12) 3_555 . . yes
O6 Zr2 O53 87.99(12) 5_544 . . yes
O5 Zr2 O53 124.41(6) 6_554 . . yes
O9 Zr2 O61 70.37(6) 3_555 . . yes
O6 Zr2 O61 76.63(12) 5_544 . . yes
O5 Zr2 O61 76.65(9) 6_554 . . yes
O6 Zr2 O9 76.37(18) 5_544 . 3_555 yes
O5 Zr2 O9 141.44(6) 6_554 . 3_555 yes
O5 Zr2 O6 77.1(2) 6_554 . 5_544 yes
O42 As45 O43 104.74(8) . . . yes
O42 As45 O44 104.53(16) . . . yes
O43 As45 O44 104.52(17) . . . yes
Zr1 O3 C15 132.16(8) . . . yes
Zr2 O5 C17 132.99(4) 8_555 . . yes
Zr2 O6 C17 133.00(7) 9_555 . . yes
Zr1 O7 C15 132.22(11) . . 2_555 yes
Zr1 O8 Zr2 109.40(6) . . . yes
Zr1 O8 Zr1 109.64(18) . . 3_555 yes
Zr1 O8 Zr2 109.37(7) 3_555 . . yes
Zr1 O9 Zr2 109.36(6) . . . yes
Zr1 O9 Zr2 109.37(7) . . 2_555 yes
Zr2 O9 Zr2 109.69(18) . . 2_555 yes
Zr1 O44 As45 154.48(5) . . . yes
Zr1 O60 Zr1 109.51(6) . . 2_555 yes
Zr1 O60 Zr1 109.51(18) . . 3_555 yes
Zr1 O60 Zr1 109.51(18) 2_555 . 3_555 yes
Zr2 O61 Zr2 109.52(18) . . 2_555 yes
Zr2 O61 Zr2 109.52(6) . . 3_555 yes
Zr2 O61 Zr2 109.52(18) 2_555 . 3_555 yes
C11 N10 C19 132.67(3) . . . yes
As45 O42 H50 96.00 . . . no
As45 O43 H51 97.00 . . . no
Zr1 O44 H52 73.00 . . . no
As45 O44 H52 111.00 . . . no
N10 C11 C12 120.32(13) . . . yes
N10 C11 C16 123.18(16) . . . yes
C12 C11 C16 116.48(5) . . . no
C11 C12 C18 116.25(13) . . . no
C14 C13 C18 116.37(5) . . . no
C13 C14 C16 116.36(13) . . . no
O3 C15 C16 116.47(13) . . . yes
O3 C15 O7 126.89(16) . . 3_555 yes
O7 C15 C16 116.61(5) 3_555 . . yes
C14 C16 C15 116.37(13) . . . no
C11 C16 C14 127.07(16) . . . no
C11 C16 C15 116.54(5) . . . no
O5 C17 C18 116.50(5) . . . yes
O6 C17 C18 116.39(13) . . . yes
O5 C17 O6 127.10(16) . . . yes
C12 C18 C13 127.29(16) . . . no
C12 C18 C17 116.26(13) . . . no
C13 C18 C17 116.43(5) . . . no
N10 C19 C24 100.87(4) . . . yes
C20 C21 C22 108.03(12) . . . no
C21 C22 C23 104.3(2) . . . no
C22 C23 C24 119.79(17) . . . no
C19 C24 C23 136.03(3) . . . no
C11 C12 H26 120.00 . . . no
C18 C12 H26 124.00 . . . no
C14 C13 H27 120.00 . . . no
C18 C13 H27 124.00 . . . no
C13 C14 H28 120.00 . . . no
C16 C14 H28 124.00 . . . no
N10 C19 H29 111.00 . . . no
N10 C19 H30 109.00 . . . no
C24 C19 H29 111.00 . . . no
C24 C19 H30 114.00 . . . no
H29 C19 H30 111.00 . . . no
C21 C20 H31 109.00 . . . no
C21 C20 H32 109.00 . . . no
C21 C20 H33 109.00 . . . no
H31 C20 H32 109.00 . . . no
H31 C20 H33 110.00 . . . no
H32 C20 H33 109.00 . . . no
C20 C21 H34 110.00 . . . no
C20 C21 H35 109.00 . . . no
C22 C21 H34 110.00 . . . no
C22 C21 H35 110.00 . . . no
H34 C21 H35 110.00 . . . no
C21 C22 H36 110.00 . . . no
C21 C22 H37 109.00 . . . no
C23 C22 H36 110.00 . . . no
C23 C22 H37 112.00 . . . no
H36 C22 H37 110.00 . . . no
C22 C23 H38 108.00 . . . no
C22 C23 H39 109.00 . . . no
C24 C23 H38 108.00 . . . no
C24 C23 H39 104.00 . . . no
H38 C23 H39 108.00 . . . no
C19 C24 H40 104.00 . . . no
C19 C24 H41 95.00 . . . no
C23 C24 H40 104.00 . . . no
C23 C24 H41 110.00 . . . no
H40 C24 H41 104.00 . . . no
H56 O47 H57 109.00 . . . no
H58 O48 H59 109.00 . . . no
H54 O49 H55 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
O4 Zr1 O3 C15 179.23 . . . . no
O7 Zr1 O3 C15 115.39 . . . . no
O8 Zr1 O3 C15 -36.96 . . . . no
O9 Zr1 O3 C15 -69.87 . . . . no
O44 Zr1 O3 C15 -123.16 . . . . no
O60 Zr1 O3 C15 35.55 . . . . no
O8 Zr1 O3 C15 68.43 2_555 . . . no
O44 Zr1 O9 Zr2 89.23 . . . . no
O60 Zr1 O9 Zr2 -60.12 . . . . no
O8 Zr1 O9 Zr2 -120.06 2_555 . . . no
O3 Zr1 O9 Zr2 154.20 . . . 2_555 no
O4 Zr1 O9 Zr2 -80.75 . . . 2_555 no
O7 Zr1 O9 Zr2 -34.05 . . . 2_555 no
O8 Zr1 O9 Zr2 120.04 . . . 2_555 no
O44 Zr1 O9 Zr2 -150.63 . . . 2_555 no
O60 Zr1 O9 Zr2 60.02 . . . 2_555 no
O8 Zr1 O9 Zr2 0.08 2_555 . . 2_555 no
O3 Zr1 O7 C15 -115.34 . . . 2_555 no
O4 Zr1 O7 C15 116.95 . . . 2_555 no
O8 Zr1 O7 C15 -68.27 . . . 2_555 no
O9 Zr1 O7 C15 69.90 . . . 2_555 no
O44 Zr1 O7 C15 171.76 . . . 2_555 no
O60 Zr1 O7 C15 -35.45 . . . 2_555 no
O8 Zr1 O7 C15 37.01 2_555 . . 2_555 no
O3 Zr1 O8 Zr2 -159.04 . . . . no
O4 Zr1 O8 Zr2 -34.12 . . . . no
O7 Zr1 O8 Zr2 154.13 . . . . no
O9 Zr1 O8 Zr2 0.10 . . . . no
O44 Zr1 O8 Zr2 -76.13 . . . . no
O60 Zr1 O8 Zr2 120.00 . . . . no
O8 Zr1 O8 Zr2 60.25 2_555 . . . no
O3 Zr1 O8 Zr1 81.02 . . . 3_555 no
O4 Zr1 O8 Zr1 -154.05 . . . 3_555 no
O7 Zr1 O8 Zr1 34.20 . . . 3_555 no
O9 Zr1 O8 Zr1 -119.83 . . . 3_555 no
O44 Zr1 O8 Zr1 163.93 . . . 3_555 no
O60 Zr1 O8 Zr1 0.06 . . . 3_555 no
O8 Zr1 O8 Zr1 -59.69 2_555 . . 3_555 no
O8 Zr1 O9 Zr2 -0.10 . . . . no
O4 Zr1 O8 Zr1 -159.27 3_555 3_555 . . no
O7 Zr1 O8 Zr1 -81.02 3_555 3_555 . . no
O8 Zr1 O8 Zr1 59.73 3_555 3_555 . . no
O9 Zr1 O8 Zr1 119.87 3_555 3_555 . . no
O3 Zr1 O44 As45 153.05 . . . . no
O4 Zr1 O44 As45 -78.28 . . . . no
O7 Zr1 O44 As45 -137.28 . . . . no
O8 Zr1 O44 As45 75.26 . . . . no
O9 Zr1 O44 As45 3.88 . . . . no
O60 Zr1 O44 As45 107.25 . . . . no
O8 Zr1 O44 As45 -37.14 2_555 . . . no
O44 Zr1 O8 Zr2 42.20 3_555 3_555 . . no
O3 Zr1 O9 Zr2 34.06 . . . . no
O60 Zr1 O8 Zr1 -0.06 . 3_555 . . no
O3 Zr1 O8 Zr1 -34.28 3_555 3_555 . . no
O3 Zr1 O60 Zr1 159.16 . . . 2_555 no
O4 Zr1 O60 Zr1 34.10 . . . 2_555 no
O7 Zr1 O60 Zr1 80.68 . . . 2_555 no
O8 Zr1 O60 Zr1 -120.15 . . . 2_555 no
O44 Zr1 O8 Zr1 162.15 3_555 3_555 . . no
O60 Zr1 O8 Zr2 -120.02 . 3_555 . . no
O3 Zr1 O8 Zr2 -154.23 3_555 3_555 . . no
O4 Zr1 O8 Zr2 80.78 3_555 3_555 . . no
O7 Zr1 O8 Zr2 159.02 3_555 3_555 . . no
O8 Zr1 O8 Zr2 -60.23 3_555 3_555 . . no
O9 Zr1 O8 Zr2 -0.08 3_555 3_555 . . no
O44 Zr1 O60 Zr1 -34.09 . . . 3_555 no
O8 Zr1 O60 Zr1 0.06 . 3_555 . . no
O4 Zr1 O9 Zr2 159.11 . . . . no
O7 Zr1 O9 Zr2 -154.19 . . . . no
O4 Zr1 O60 Zr1 154.19 . . . 3_555 no
O7 Zr1 O60 Zr1 -159.24 . . . 3_555 no
O8 Zr1 O60 Zr1 -0.07 . . . 3_555 no
O9 Zr1 O60 Zr1 60.06 . . . 3_555 no
O9 Zr1 O60 Zr1 -60.02 . . . 2_555 no
O44 Zr1 O60 Zr1 -154.17 . . . 2_555 no
O3 Zr1 O60 Zr1 -80.75 . . . 3_555 no
O46 Zr2 O8 Zr1 77.50 . . . . no
O53 Zr2 O8 Zr1 151.16 . . . . no
O61 Zr2 O8 Zr1 -60.08 . . . . no
O9 Zr2 O8 Zr1 -120.02 3_555 . . . no
O6 Zr2 O8 Zr1 -32.69 5_544 . . 3_555 no
O5 Zr2 O8 Zr1 152.78 6_554 . . 3_555 no
O53 Zr2 O9 Zr1 -35.72 . . . . no
O61 Zr2 O9 Zr1 119.98 . . . . no
O9 Zr2 O8 Zr1 -0.10 . . . . no
O9 Zr2 O5 C17 67.37 7_555 8_555 . . no
O8 Zr2 O5 C17 -68.67 8_555 8_555 . . no
O9 Zr2 O5 C17 -36.98 8_555 8_555 . . no
O46 Zr2 O5 C17 -122.41 8_555 8_555 . . no
O53 Zr2 O5 C17 -166.77 8_555 8_555 . . no
O9 Zr2 O6 C17 36.99 8_555 9_555 . . no
O8 Zr2 O6 C17 68.69 9_555 9_555 . . no
O9 Zr2 O6 C17 -67.30 9_555 9_555 . . no
O46 Zr2 O6 C17 -166.40 9_555 9_555 . . no
O53 Zr2 O6 C17 119.16 9_555 9_555 . . no
O8 Zr2 O9 Zr1 0.10 . . . . no
O46 Zr2 O9 Zr1 -97.37 . . . . no
O46 Zr2 O9 Zr1 49.17 2_555 2_555 . . no
O53 Zr2 O9 Zr1 69.70 2_555 2_555 . . no
O6 Zr2 O9 Zr1 159.59 6_554 2_555 . . no
O61 Zr2 O9 Zr2 -0.04 . 2_555 . . no
O8 Zr2 O9 Zr2 119.86 2_555 2_555 . . no
O9 Zr2 O9 Zr2 59.72 2_555 2_555 . . no
O46 Zr2 O9 Zr2 169.11 2_555 2_555 . . no
O53 Zr2 O9 Zr2 -170.36 2_555 2_555 . . no
O6 Zr2 O9 Zr2 -80.48 6_554 2_555 . . no
O6 Zr2 O8 Zr1 -152.80 5_544 . . . no
O5 Zr2 O8 Zr1 32.68 6_554 . . . no
O9 Zr2 O8 Zr1 120.00 . . . 3_555 no
O46 Zr2 O8 Zr1 -162.40 . . . 3_555 no
O53 Zr2 O8 Zr1 -88.74 . . . 3_555 no
O61 Zr2 O8 Zr1 60.02 . . . 3_555 no
O9 Zr2 O8 Zr1 0.08 3_555 . . 3_555 no
O8 Zr2 O61 Zr2 60.06 . . . 2_555 no
O9 Zr2 O61 Zr2 -0.03 . . . 2_555 no
O9 Zr2 O9 Zr1 60.26 3_555 . . . no
O6 Zr2 O9 Zr1 152.75 5_544 . . . no
O5 Zr2 O9 Zr1 -159.58 6_554 . . . no
O8 Zr2 O9 Zr2 -119.84 . . . 2_555 no
O46 Zr2 O9 Zr2 142.68 . . . 2_555 no
O53 Zr2 O9 Zr2 -155.66 . . . 2_555 no
O61 Zr2 O9 Zr2 0.03 . . . 2_555 no
O9 Zr2 O9 Zr2 -59.69 3_555 . . 2_555 no
O6 Zr2 O9 Zr2 32.80 5_544 . . 2_555 no
O5 Zr2 O9 Zr2 80.47 6_554 . . 2_555 no
O61 Zr2 O9 Zr1 -119.98 . 2_555 . . no
O8 Zr2 O9 Zr1 -0.08 2_555 2_555 . . no
O9 Zr2 O9 Zr1 -60.22 2_555 2_555 . . no
O53 Zr2 O61 Zr2 19.93 . . . 3_555 no
O9 Zr2 O61 Zr2 0.03 . 2_555 . . no
O46 Zr2 O61 Zr2 -54.03 . . . 2_555 no
O53 Zr2 O61 Zr2 140.04 . . . 2_555 no
O8 Zr2 O61 Zr2 -60.06 . . . 3_555 no
O9 Zr2 O61 Zr2 -120.15 . . . 3_555 no
O46 Zr2 O61 Zr2 -174.15 . . . 3_555 no
O42 As45 O44 Zr1 -140.81 . . . . no
O43 As45 O44 Zr1 109.40 . . . . no
Zr1 O3 C15 C16 179.97 . . . . no
Zr1 O3 C15 O7 1.60 . . . 3_555 no
Zr2 O5 C17 C18 -179.93 8_555 . . . no
Zr2 O5 C17 O6 1.39 8_555 . . . no
Zr2 O6 C17 O5 -1.43 9_555 . . . no
Zr2 O6 C17 C18 179.90 9_555 . . . no
Zr1 O7 C15 O3 -1.67 3_555 3_555 . . no
Zr1 O7 C15 C16 179.97 3_555 3_555 . . no
C19 N10 C11 C16 -48.13 . . . . no
C11 N10 C19 C24 147.16 . . . . no
C19 N10 C11 C12 134.00 . . . . no
N10 C11 C16 C15 0.03 . . . . no
N10 C11 C16 C14 178.58 . . . . no
N10 C11 C12 C18 -178.80 . . . . no
C12 C11 C16 C14 -3.47 . . . . no
C12 C11 C16 C15 177.98 . . . . no
C16 C11 C12 C18 3.19 . . . . no
C11 C12 C18 C17 178.07 . . . . no
C11 C12 C18 C13 -3.69 . . . . no
C14 C13 C18 C17 -178.07 . . . . no
C14 C13 C18 C12 3.69 . . . . no
C18 C13 C14 C16 -3.19 . . . . no
C13 C14 C16 C11 3.47 . . . . no
C13 C14 C16 C15 -177.98 . . . . no
O7 C15 C16 C14 -0.08 3_555 . . . no
O3 C15 C16 C14 -178.62 . . . . no
O7 C15 C16 C11 178.62 3_555 . . . no
O3 C15 C16 C11 0.08 . . . . no
O5 C17 C18 C12 -0.19 . . . . no
O6 C17 C18 C12 178.63 . . . . no
O6 C17 C18 C13 0.20 . . . . no
O5 C17 C18 C13 -178.63 . . . . no
N10 C19 C24 C23 76.20 . . . . no
C20 C21 C22 C23 -93.30 . . . . no
C21 C22 C23 C24 -179.83 . . . . no
C22 C23 C24 C19 99.10 . . . . 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)
#
O44 H52 O3 1.1100 2.4100 2.995(8) 111.00 . yes
O44 H52 O8 1.1100 2.1900 2.999(8) 127.00 . yes
O44 H52 O48 1.1100 1.4700 2.476(7) 147.00 . yes
O48 H58 O47 1.1100 2.4700 3.532(10) 160.00 . yes
O48 H59 O8 1.1100 1.3700 1.955(5) 104.00 . yes
O48 H59 O53 1.1100 1.5400 2.103(6) 104.00 . yes
O48 H59 O4 1.1100 2.2100 3.254(9) 156.00 3_555 yes
C19 H29 O3 1.1400 1.4800 2.152(6) 110.00 . yes
C19 H29 O44 1.1400 2.0800 2.673(7) 109.00 . yes
C20 H32 O42 1.1400 2.4300 3.503(10) 155.00 3_565 yes
C20 H33 N10 1.1400 1.9800 2.820(8) 127.00 3_565 yes
C24 H40 O4 1.1400 1.9000 2.979(8) 157.00 . yes
C24 H40 O44 1.1400 2.1200 2.900(8) 122.00 . yes
C24 H41 O3 1.1400 2.1700 2.695(8) 104.00 . yes
C24 H41 O7 1.1400 1.9000 2.696(8) 123.00 . yes
