#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:14:41 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514214
loop_
_publ_author_name
'Qin, Jun-Sheng'
'Yuan, Shuai'
'Alsalme, Ali'
'Zhou, Hong-Cai'
_publ_section_title
;
 Flexible Zirconium MOF as the Crystalline Sponge for Coordinative
 Alignment of Dicarboxylates.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              33408
_journal_page_last               33412
_journal_paper_doi               10.1021/acsami.6b16264
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C78 H56 N2 O34 Zr6'
_chemical_formula_weight         2112.56
_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m'
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.15(3)
_cell_length_b                   34.153
_cell_length_c                   14.656(11)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.0207
_cell_measurement_theta_min      2.3853
_cell_volume                     17094(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2045
_diffrn_reflns_av_unetI/netI     0.1940
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_min         1.686
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1097P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4208
_reflns_number_total             10200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am6b16264_si_002.cif
_cod_data_source_block           PCN-700-AZDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514210--4514215.cif.
;
_cod_original_cell_volume        17096(32)
_cod_database_code               4514214
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zr1 Zr 0.55035(2) 0.05035(2) 0.5000 0.03329(12) Uani 1 2 d S T P
Zr2 Zr 0.46989(2) 0.03011(2) 0.36322(4) 0.03756(13) Uani 1 2 d S T P
Zr3 Zr 0.45801(2) 0.04199(2) 0.60099(4) 0.03706(13) Uani 1 2 d S T P
C1 C 0.51489(10) 0.11780(10) 0.6178(3) 0.0533(12) Uani 1 1 d . . .
C2 C 0.51855(16) 0.15923(13) 0.6468(4) 0.1008(6) Uani 1 1 d . . .
C3 C 0.49009(16) 0.17637(13) 0.7030(4) 0.1008(6) Uani 1 1 d . . .
H3 H 0.4686 0.1609 0.7232 0.121 Uiso 1 1 calc R U .
C4 C 0.49238(15) 0.21542(12) 0.7300(4) 0.1008(6) Uani 1 1 d . . .
H4 H 0.4724 0.2266 0.7669 0.121 Uiso 1 1 calc R U .
C5 C 0.54864(16) 0.18226(13) 0.6188(4) 0.1008(6) Uani 1 1 d . . .
H5 H 0.5676 0.1718 0.5781 0.121 Uiso 1 1 calc R U .
C6 C 0.55241(16) 0.22106(13) 0.6483(4) 0.1008(6) Uani 1 1 d . . .
C7 C 0.52373(15) 0.26242(13) 0.2026(4) 0.1008(6) Uani 1 1 d . . .
C8 C 0.52606(16) 0.22131(13) 0.2348(4) 0.1008(6) Uani 1 1 d . . .
C9 C 0.55074(16) 0.21096(13) 0.3108(4) 0.1008(6) Uani 1 1 d . . .
C10 C 0.54938(15) 0.17319(12) 0.3399(4) 0.1008(6) Uani 1 1 d . . .
H10 H 0.5648 0.1658 0.3910 0.121 Uiso 1 1 calc R U .
C11 C 0.52708(16) 0.14584(13) 0.2995(4) 0.1008(6) Uani 1 1 d . . .
C12 C 0.50333(16) 0.15678(12) 0.2294(4) 0.1008(6) Uani 1 1 d . . .
H12 H 0.4860 0.1380 0.2039 0.121 Uiso 1 1 calc R U .
C13 C 0.50365(16) 0.19316(12) 0.1955(4) 0.1008(6) Uani 1 1 d . . .
H13 H 0.4881 0.1993 0.1436 0.121 Uiso 1 1 calc R U .
C14 C 0.52454(11) 0.10579(10) 0.3387(3) 0.0533(12) Uani 1 1 d . . .
C15 C 0.58705(15) 0.24526(13) 0.6074(4) 0.1008(6) Uani 1 1 d . . .
H15A H 0.6030 0.2283 0.5682 0.151 Uiso 1 1 calc R U .
H15B H 0.6033 0.2556 0.6570 0.151 Uiso 1 1 calc R U .
H15C H 0.5766 0.2670 0.5712 0.151 Uiso 1 1 calc R U .
C16 C 0.56771(15) 0.24392(12) 0.3706(4) 0.1008(6) Uani 1 1 d . . .
H16A H 0.5728 0.2339 0.4321 0.151 Uiso 1 1 calc R U .
H16B H 0.5489 0.2656 0.3739 0.151 Uiso 1 1 calc R U .
H16C H 0.5923 0.2533 0.3438 0.151 Uiso 1 1 calc R U .
C17 C 0.4349(4) 0.0248(5) 0.8186(13) 0.0702(9) Uani 0.25 1 d . . P
C18 C 0.3964(4) 0.0373(5) 0.8527(13) 0.0702(9) Uani 0.25 1 d . . P
C19 C 0.3814(4) 0.0764(5) 0.8302(11) 0.0702(9) Uani 0.25 1 d . . P
H19 H 0.3975 0.0934 0.7952 0.084 Uiso 0.25 1 calc R U P
C20 C 0.3444(4) 0.0900(5) 0.8580(12) 0.0702(9) Uani 0.25 1 d . . P
H20 H 0.3360 0.1158 0.8438 0.084 Uiso 0.25 1 calc R U P
C21 C 0.3243(4) 0.0689(5) 0.8986(12) 0.0702(9) Uani 0.25 1 d . . P
C22 C 0.3366(4) 0.0303(5) 0.9305(12) 0.0702(9) Uani 0.25 1 d . . P
H22 H 0.3206 0.0159 0.9715 0.084 Uiso 0.25 1 calc R U P
C23 C 0.3725(4) 0.0146(5) 0.8995(12) 0.0702(9) Uani 0.25 1 d . . P
H23 H 0.3793 -0.0118 0.9123 0.084 Uiso 0.25 1 calc R U P
C24 C 0.39001(5) 0.10999(5) 0.5715(2) 0.0702(9) Uani 0.5 2 d DS T P
C25 C 0.3452(3) 0.0880(3) 0.5434(8) 0.0702(9) Uani 0.25 1 d D . P
C26 C 0.3129(3) 0.1094(4) 0.5760(10) 0.0702(9) Uani 0.25 1 d D . P
H26 H 0.3151 0.1291 0.6214 0.084 Uiso 0.25 1 calc R U P
C27 C 0.2779(4) 0.0993(3) 0.5368(7) 0.0702(9) Uani 0.25 1 d D . P
H27 H 0.2553 0.1139 0.5529 0.084 Uiso 0.25 1 calc R U P
C28 C 0.2738(2) 0.0692(3) 0.4755(8) 0.0702(9) Uani 0.25 1 d D . P
C29 C 0.3062(2) 0.0498(3) 0.4460(8) 0.0702(9) Uani 0.25 1 d D . P
H29 H 0.3035 0.0311 0.3984 0.084 Uiso 0.25 1 calc R U P
C30 C 0.3420(2) 0.0563(3) 0.4824(7) 0.0702(9) Uani 0.25 1 d D . P
H30 H 0.3638 0.0402 0.4675 0.084 Uiso 0.25 1 calc R U P
O1 O 0.48859(7) 0.06082(10) 0.48169(19) 0.0786(11) Uani 1 1 d . . .
O2 O 0.54973(6) 0.09684(6) 0.39732(17) 0.0478(7) Uani 1 1 d . . .
O3 O 0.49802(8) 0.08361(7) 0.30699(19) 0.0639(9) Uani 1 1 d . . .
O4 O 0.54325(6) 0.10465(6) 0.57407(17) 0.0465(7) Uani 1 1 d . . .
O5 O 0.40000(7) 0.01534(7) 0.6403(2) 0.0614(9) Uani 1 1 d . . .
O6 O 0.51860(7) 0.03032(7) 0.6183(2) 0.0799(11) Uani 1 1 d . . .
O7 O 0.42466(8) 0.07534(8) 0.3530(3) 0.0877(16) Uani 1 2 d S T P
O8 O 0.48017(7) 0.01983(7) 0.2151(3) 0.0580(12) Uani 1 2 d S T P
O9 O 0.41560(4) 0.08440(4) 0.5596(2) 0.0702(9) Uani 1 2 d DS T P
O10 O 0.37740(5) 0.12260(5) 0.64567(17) 0.0702(9) Uani 0.5 2 d DS T P
O11 O 0.45162(7) 0.04838(7) 0.7460(3) 0.0618(12) Uani 1 2 d S T P
O12 O 0.4422(3) -0.0161(3) 0.8302(8) 0.0702(9) Uani 0.25 1 d . . P
N16 N 0.2611(3) 0.0570(4) 0.9423(10) 0.0702(9) Uani 0.25 1 d . . P
N22 N 0.2843(4) 0.0803(4) 0.9220(10) 0.0702(9) Uani 0.25 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zr1 O1 109.87(18) . 7_546
O1 Zr1 O6 70.17(11) . .
O1 Zr1 O6 70.91(10) 7_546 .
O1 Zr1 O6 70.91(10) . 7_546
O1 Zr1 O6 70.16(10) 7_546 7_546
O6 Zr1 O6 109.11(16) . 7_546
O1 Zr1 O4 142.66(10) . 7_546
O1 Zr1 O4 79.08(10) 7_546 7_546
O6 Zr1 O4 143.06(9) . 7_546
O6 Zr1 O4 79.17(10) 7_546 7_546
O1 Zr1 O4 79.08(10) . .
O1 Zr1 O4 142.66(10) 7_546 .
O6 Zr1 O4 79.16(10) . .
O6 Zr1 O4 143.07(9) 7_546 .
O4 Zr1 O4 116.38(12) 7_546 .
O1 Zr1 O2 142.86(10) . 7_546
O1 Zr1 O2 77.56(10) 7_546 7_546
O6 Zr1 O2 78.98(11) . 7_546
O6 Zr1 O2 141.12(9) 7_546 7_546
O4 Zr1 O2 73.85(11) 7_546 7_546
O4 Zr1 O2 75.19(9) . 7_546
O1 Zr1 O2 77.56(10) . .
O1 Zr1 O2 142.86(10) 7_546 .
O6 Zr1 O2 141.12(9) . .
O6 Zr1 O2 78.98(10) 7_546 .
O4 Zr1 O2 75.19(9) 7_546 .
O4 Zr1 O2 73.85(10) . .
O2 Zr1 O2 119.16(12) 7_546 .
O1 Zr1 Zr2 90.48(9) . 9_656
O1 Zr1 Zr2 35.58(8) 7_546 9_656
O6 Zr1 Zr2 35.34(6) . 9_656
O6 Zr1 Zr2 90.17(8) 7_546 9_656
O4 Zr1 Zr2 111.84(6) 7_546 9_656
O4 Zr1 Zr2 111.51(7) . 9_656
O2 Zr1 Zr2 74.91(7) 7_546 9_656
O2 Zr1 Zr2 165.92(6) . 9_656
O1 Zr1 Zr2 35.58(8) . .
O1 Zr1 Zr2 90.47(9) 7_546 .
O6 Zr1 Zr2 90.18(9) . .
O6 Zr1 Zr2 35.34(6) 7_546 .
O4 Zr1 Zr2 111.51(9) 7_546 .
O4 Zr1 Zr2 111.84(7) . .
O2 Zr1 Zr2 165.91(6) 7_546 .
O2 Zr1 Zr2 74.91(6) . .
Zr2 Zr1 Zr2 91.04(3) 9_656 .
O1 Zr1 Zr3 90.98(9) . 9_656
O1 Zr1 Zr3 35.27(8) 7_546 9_656
O6 Zr1 Zr3 90.76(8) . 9_656
O6 Zr1 Zr3 34.90(7) 7_546 9_656
O4 Zr1 Zr3 75.90(6) 7_546 9_656
O4 Zr1 Zr3 167.72(6) . 9_656
O2 Zr1 Zr3 109.99(6) 7_546 9_656
O2 Zr1 Zr3 111.27(7) . 9_656
Zr2 Zr1 Zr3 60.92(4) 9_656 9_656
Zr2 Zr1 Zr3 60.728(19) . 9_656
O1 Zr1 Zr3 35.27(8) . .
O1 Zr1 Zr3 90.98(9) 7_546 .
O6 Zr1 Zr3 34.91(7) . .
O6 Zr1 Zr3 90.75(8) 7_546 .
O4 Zr1 Zr3 167.73(6) 7_546 .
O4 Zr1 Zr3 75.90(6) . .
O2 Zr1 Zr3 111.27(8) 7_546 .
O2 Zr1 Zr3 109.99(6) . .
Zr2 Zr1 Zr3 60.730(16) 9_656 .
Zr2 Zr1 Zr3 60.92(6) . .
Zr3 Zr1 Zr3 91.83(2) 9_656 .
O6 Zr2 O6 67.79(13) 7_546 9_656
O6 Zr2 O1 108.69(13) 7_546 15_665
O6 Zr2 O1 72.22(11) 9_656 15_665
O6 Zr2 O1 72.22(11) 7_546 .
O6 Zr2 O1 108.69(13) 9_656 .
O1 Zr2 O1 68.26(16) 15_665 .
O6 Zr2 O7 145.79(7) 7_546 .
O6 Zr2 O7 145.79(7) 9_656 .
O1 Zr2 O7 85.40(14) 15_665 .
O1 Zr2 O7 85.40(14) . .
O6 Zr2 O3 140.18(10) 7_546 15_665
O6 Zr2 O3 77.23(10) 9_656 15_665
O1 Zr2 O3 76.56(12) 15_665 15_665
O1 Zr2 O3 139.70(10) . 15_665
O7 Zr2 O3 72.51(9) . 15_665
O6 Zr2 O3 77.23(10) 7_546 .
O6 Zr2 O3 140.18(10) 9_656 .
O1 Zr2 O3 139.70(10) 15_665 .
O1 Zr2 O3 76.55(11) . .
O7 Zr2 O3 72.51(9) . .
O3 Zr2 O3 124.96(14) 15_665 .
O6 Zr2 O8 86.66(12) 7_546 .
O6 Zr2 O8 86.66(12) 9_656 .
O1 Zr2 O8 145.72(8) 15_665 .
O1 Zr2 O8 145.72(8) . .
O7 Zr2 O8 98.95(16) . .
O3 Zr2 O8 72.54(8) 15_665 .
O3 Zr2 O8 72.55(8) . .
O6 Zr2 Zr1 36.08(9) 7_546 .
O6 Zr2 Zr1 88.47(8) 9_656 .
O1 Zr2 Zr1 88.78(10) 15_665 .
O1 Zr2 Zr1 36.15(7) . .
O7 Zr2 Zr1 117.23(9) . .
O3 Zr2 Zr1 161.99(7) 15_665 .
O3 Zr2 Zr1 73.04(8) . .
O8 Zr2 Zr1 118.01(7) . .
O6 Zr2 Zr1 88.47(8) 7_546 9_656
O6 Zr2 Zr1 36.08(8) 9_656 9_656
O1 Zr2 Zr1 36.15(7) 15_665 9_656
O1 Zr2 Zr1 88.78(10) . 9_656
O7 Zr2 Zr1 117.23(9) . 9_656
O3 Zr2 Zr1 73.04(7) 15_665 9_656
O3 Zr2 Zr1 161.99(7) . 9_656
O8 Zr2 Zr1 118.01(6) . 9_656
Zr1 Zr2 Zr1 88.96(3) . 9_656
O6 Zr2 Zr3 33.90(7) 7_546 9_656
O6 Zr2 Zr3 33.90(7) 9_656 9_656
O1 Zr2 Zr3 90.76(9) 15_665 9_656
O1 Zr2 Zr3 90.76(8) . 9_656
O7 Zr2 Zr3 175.36(13) . 9_656
O3 Zr2 Zr3 109.14(8) 15_665 9_656
O3 Zr2 Zr3 109.14(8) . 9_656
O8 Zr2 Zr3 85.69(9) . 9_656
Zr1 Zr2 Zr3 59.98(3) . 9_656
Zr1 Zr2 Zr3 59.98(3) 9_656 9_656
O6 Zr2 Zr3 90.41(9) 7_546 .
O6 Zr2 Zr3 90.41(9) 9_656 .
O1 Zr2 Zr3 34.13(8) 15_665 .
O1 Zr2 Zr3 34.13(8) . .
O7 Zr2 Zr3 84.57(13) . .
O3 Zr2 Zr3 108.72(8) 15_665 .
O3 Zr2 Zr3 108.72(7) . .
O8 Zr2 Zr3 176.47(10) . .
Zr1 Zr2 Zr3 59.88(4) . .
Zr1 Zr2 Zr3 59.88(3) 9_656 .
Zr3 Zr2 Zr3 90.79(2) 9_656 .
O6 Zr3 O6 67.63(13) 15_665 .
O6 Zr3 O1 71.20(11) 15_665 15_665
O6 Zr3 O1 107.43(13) . 15_665
O6 Zr3 O1 107.43(13) 15_665 .
O6 Zr3 O1 71.19(12) . .
O1 Zr3 O1 67.93(16) 15_665 .
O6 Zr3 O9 145.32(7) 15_665 .
O6 Zr3 O9 145.32(7) . .
O1 Zr3 O9 83.98(11) 15_665 .
O1 Zr3 O9 83.98(11) . .
O6 Zr3 O11 89.99(12) 15_665 .
O6 Zr3 O11 89.99(12) . .
O1 Zr3 O11 146.02(8) 15_665 .
O1 Zr3 O11 146.02(8) . .
O9 Zr3 O11 98.22(13) . .
O6 Zr3 O5 74.99(9) 15_665 .
O6 Zr3 O5 138.60(10) . .
O1 Zr3 O5 75.37(11) 15_665 .
O1 Zr3 O5 139.51(10) . .
O9 Zr3 O5 75.55(8) . .
O11 Zr3 O5 72.46(8) . .
O6 Zr3 O5 138.59(10) 15_665 15_665
O6 Zr3 O5 74.99(9) . 15_665
O1 Zr3 O5 139.50(10) 15_665 15_665
O1 Zr3 O5 75.37(11) . 15_665
O9 Zr3 O5 75.55(8) . 15_665
O11 Zr3 O5 72.46(8) . 15_665
O5 Zr3 O5 130.07(13) . 15_665
O6 Zr3 Zr1 87.75(7) 15_665 .
O6 Zr3 Zr1 35.55(9) . .
O1 Zr3 Zr1 87.99(10) 15_665 .
O1 Zr3 Zr1 35.66(7) . .
O9 Zr3 Zr1 115.86(7) . .
O11 Zr3 Zr1 120.16(6) . .
O5 Zr3 Zr1 159.04(7) . .
O5 Zr3 Zr1 70.88(7) 15_665 .
O6 Zr3 Zr1 35.55(9) 15_665 9_656
O6 Zr3 Zr1 87.75(7) . 9_656
O1 Zr3 Zr1 35.66(7) 15_665 9_656
O1 Zr3 Zr1 87.99(9) . 9_656
O9 Zr3 Zr1 115.86(6) . 9_656
O11 Zr3 Zr1 120.16(6) . 9_656
O5 Zr3 Zr1 70.88(7) . 9_656
O5 Zr3 Zr1 159.04(7) 15_665 9_656
Zr1 Zr3 Zr1 88.17(2) . 9_656
O6 Zr3 Zr2 33.82(7) 15_665 9_656
O6 Zr3 Zr2 33.82(7) . 9_656
O1 Zr3 Zr2 89.46(8) 15_665 9_656
O1 Zr3 Zr2 89.45(9) . 9_656
O9 Zr3 Zr2 172.08(8) . 9_656
O11 Zr3 Zr2 89.69(10) . 9_656
O5 Zr3 Zr2 107.10(8) . 9_656
O5 Zr3 Zr2 107.10(7) 15_665 9_656
Zr1 Zr3 Zr2 59.29(4) . 9_656
Zr1 Zr3 Zr2 59.29(3) 9_656 9_656
O6 Zr3 Zr2 89.10(9) 15_665 .
O6 Zr3 Zr2 89.10(9) . .
O1 Zr3 Zr2 33.97(8) 15_665 .
O1 Zr3 Zr2 33.97(8) . .
O9 Zr3 Zr2 82.87(8) . .
O11 Zr3 Zr2 178.90(10) . .
O5 Zr3 Zr2 107.87(7) . .
O5 Zr3 Zr2 107.87(7) 15_665 .
Zr1 Zr3 Zr2 59.195(19) . .
Zr1 Zr3 Zr2 59.196(15) 9_656 .
Zr2 Zr3 Zr2 89.21(2) 9_656 .
O5 C1 O4 127.3(3) 15_665 .
O5 C1 C2 117.4(4) 15_665 .
O4 C1 C2 115.2(3) . .
C5 C2 C3 117.4(4) . .
C5 C2 C1 122.0(5) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 121.8(5) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C7 C4 C3 119.3(5) 14_566 .
C7 C4 H4 120.4 14_566 .
C3 C4 H4 120.4 . .
C2 C5 C6 121.6(5) . .
C2 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 120.0(5) 14_566 .
C7 C6 C15 122.8(4) 14_566 .
C5 C6 C15 116.8(5) . .
C4 C7 C6 119.8(4) 14_565 14_565
C4 C7 C8 118.1(5) 14_565 .
C6 C7 C8 122.1(5) 14_565 .
C13 C8 C9 118.9(4) . .
C13 C8 C7 120.4(5) . .
C9 C8 C7 120.6(4) . .
C10 C9 C8 117.1(5) . .
C10 C9 C16 121.9(5) . .
C8 C9 C16 118.7(4) . .
C11 C10 C9 122.7(5) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C10 C11 C12 118.7(5) . .
C10 C11 C14 120.2(5) . .
C12 C11 C14 120.6(4) . .
C13 C12 C11 122.1(5) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C8 120.3(5) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
O2 C14 O3 126.5(3) . .
O2 C14 C11 116.7(4) . .
O3 C14 C11 116.7(4) . .
C6 C15 H15A 109.5 . .
C6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O12 C17 O11 124.1(13) . .
O12 C17 C18 113.6(14) . .
O11 C17 C18 116.1(13) . .
C23 C18 C17 124.0(16) . .
C23 C18 C19 115.8(14) . .
C17 C18 C19 120.0(15) . .
C20 C19 C18 123.3(15) . .
C20 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
C21 C20 C19 118.4(17) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 N22 120.6(17) . .
C20 C21 C22 123.8(16) . .
N22 C21 C22 115.6(14) . .
C23 C22 C21 119.3(15) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C18 C23 C22 118.7(17) . .
C18 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
O10 C24 O9 127.3(3) . .
O10 C24 C25 93.0(4) . .
O9 C24 C25 106.1(3) . .
O10 C24 C25 93.0(4) . 15_665
O9 C24 C25 106.1(3) . 15_665
C25 C24 C25 133.8(7) . 15_665
C26 C25 C30 123.5(10) . .
C26 C25 C24 112.5(8) . .
C30 C25 C24 123.2(7) . .
C27 C26 C25 114.3(11) . .
C27 C26 H26 122.8 . .
C25 C26 H26 122.8 . .
C26 C27 C28 123.6(10) . .
C26 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
N16 C28 C29 116.8(10) 13_655 .
N16 C28 C27 123.8(10) 13_655 .
C29 C28 C27 119.4(8) . .
C30 C29 C28 122.0(9) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C29 C30 C25 116.5(8) . .
C29 C30 H30 121.7 . .
C25 C30 H30 121.7 . .
Zr2 O1 Zr3 111.90(14) . .
Zr2 O1 Zr1 108.27(12) . .
Zr3 O1 Zr1 109.07(13) . .
C14 O2 Zr1 130.9(2) . .
C14 O3 Zr2 131.6(2) . .
C1 O4 Zr1 130.9(2) . .
C1 O5 Zr3 134.2(2) 15_665 .
Zr2 O6 Zr3 112.28(11) 9_656 .
Zr2 O6 Zr1 108.57(12) 9_656 .
Zr3 O6 Zr1 109.54(14) . .
C24 O9 Zr3 155.5(3) . .
C17 O11 C17 84.3(14) 15_665 .
C17 O11 Zr3 135.1(7) 15_665 .
C17 O11 Zr3 135.1(7) . .
N22 N16 C28 118.7(14) . 13_656
N16 N22 C21 121.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.156(3) .
Zr1 O1 2.156(2) 7_546
Zr1 O6 2.156(3) .
Zr1 O6 2.157(3) 7_546
Zr1 O4 2.162(3) 7_546
Zr1 O4 2.162(2) .
Zr1 O2 2.188(3) 7_546
Zr1 O2 2.188(2) .
Zr1 Zr2 3.4709(9) 9_656
Zr1 Zr2 3.471(2) .
Zr1 Zr3 3.4953(6) 9_656
Zr1 Zr3 3.495(3) .
Zr2 O6 2.118(3) 7_546
Zr2 O6 2.118(2) 9_656
Zr2 O1 2.127(3) 15_665
Zr2 O1 2.127(3) .
Zr2 O7 2.190(4) .
Zr2 O3 2.223(3) 15_665
Zr2 O3 2.223(3) .
Zr2 O8 2.226(4) .
Zr2 Zr1 3.4709(10) 9_656
Zr2 Zr3 3.5214(16) 9_656
Zr2 Zr3 3.532(3) .
Zr3 O6 2.123(2) 15_665
Zr3 O6 2.123(3) .
Zr3 O1 2.136(3) 15_665
Zr3 O1 2.136(3) .
Zr3 O9 2.136(2) .
Zr3 O11 2.147(4) .
Zr3 O5 2.255(3) .
Zr3 O5 2.255(2) 15_665
Zr3 Zr1 3.4955(6) 9_656
Zr3 Zr2 3.5216(16) 9_656
C1 O5 1.243(4) 15_665
C1 O4 1.245(4) .
C1 C2 1.483(6) .
C2 C5 1.358(7) .
C2 C3 1.402(7) .
C3 C4 1.393(6) .
C3 H3 0.9500 .
C4 C7 1.371(7) 14_566
C4 H4 0.9500 .
C5 C6 1.400(6) .
C5 H5 0.9500 .
C6 C7 1.382(7) 14_566
C6 C15 1.563(7) .
C7 C4 1.371(7) 14_565
C7 C6 1.382(7) 14_565
C7 C8 1.483(6) .
C8 C13 1.357(7) .
C8 C9 1.442(8) .
C9 C10 1.360(6) .
C9 C16 1.540(7) .
C10 C11 1.343(7) .
C10 H10 0.9500 .
C11 C12 1.361(7) .
C11 C14 1.486(6) .
C12 C13 1.338(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O2 1.254(4) .
C14 O3 1.269(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O12 1.43(2) .
C17 O11 1.453(18) .
C17 C18 1.47(2) .
C18 C23 1.32(2) .
C18 C19 1.47(2) .
C19 C20 1.41(2) .
C19 H19 0.9500 .
C20 C21 1.16(2) .
C20 H20 0.9500 .
C21 N22 1.463(19) .
C21 C22 1.46(2) .
C22 C23 1.41(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 O10 1.246(3) .
C24 O9 1.248(3) .
C24 C25 1.753(10) .
C24 C25 1.753(10) 15_665
C25 C26 1.408(12) .
C25 C30 1.410(12) .
C26 C27 1.368(17) .
C26 H26 0.9500 .
C27 C28 1.370(12) .
C27 H27 0.9500 .
C28 N16 1.355(14) 13_655
C28 C29 1.359(10) .
C29 C30 1.352(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
O5 C1 1.243(4) 15_665
O6 Zr2 2.118(2) 9_656
O11 C17 1.453(18) 15_665
N16 N22 1.161(18) .
N16 C28 1.355(14) 13_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 C1 C2 C5 -173.9(5) 15_665 .
O4 C1 C2 C5 7.1(7) . .
O5 C1 C2 C3 4.5(7) 15_665 .
O4 C1 C2 C3 -174.5(5) . .
C5 C2 C3 C4 -0.4(8) . .
C1 C2 C3 C4 -178.8(5) . .
C2 C3 C4 C7 -1.4(8) . 14_566
C3 C2 C5 C6 3.2(9) . .
C1 C2 C5 C6 -178.4(5) . .
C2 C5 C6 C7 -4.3(9) . 14_566
C2 C5 C6 C15 -176.9(5) . .
C4 C7 C8 C13 77.6(7) 14_565 .
C6 C7 C8 C13 -103.9(7) 14_565 .
C4 C7 C8 C9 -99.5(7) 14_565 .
C6 C7 C8 C9 78.9(8) 14_565 .
C13 C8 C9 C10 -1.3(8) . .
C7 C8 C9 C10 175.9(5) . .
C13 C8 C9 C16 -164.4(5) . .
C7 C8 C9 C16 12.8(8) . .
C8 C9 C10 C11 1.7(9) . .
C16 C9 C10 C11 164.2(5) . .
C9 C10 C11 C12 -3.5(9) . .
C9 C10 C11 C14 -175.4(5) . .
C10 C11 C12 C13 5.0(9) . .
C14 C11 C12 C13 176.8(5) . .
C11 C12 C13 C8 -4.7(9) . .
C9 C8 C13 C12 2.8(8) . .
C7 C8 C13 C12 -174.4(5) . .
C10 C11 C14 O2 -14.5(7) . .
C12 C11 C14 O2 173.8(5) . .
C10 C11 C14 O3 168.1(5) . .
C12 C11 C14 O3 -3.6(7) . .
O12 C17 C18 C23 8(3) . .
O11 C17 C18 C23 161.4(16) . .
O12 C17 C18 C19 -168.3(15) . .
O11 C17 C18 C19 -15(2) . .
C23 C18 C19 C20 2(3) . .
C17 C18 C19 C20 178.0(16) . .
C18 C19 C20 C21 -2(3) . .
C19 C20 C21 N22 -174.5(15) . .
C19 C20 C21 C22 6(3) . .
C20 C21 C22 C23 -10(3) . .
N22 C21 C22 C23 170.6(15) . .
C17 C18 C23 C22 178.6(17) . .
C19 C18 C23 C22 -5(3) . .
C21 C22 C23 C18 9(3) . .
O10 C24 C25 C26 33.8(10) . .
O9 C24 C25 C26 164.1(9) . .
C25 C24 C25 C26 -63.2(15) 15_665 .
O10 C24 C25 C30 -156.1(10) . .
O9 C24 C25 C30 -25.8(11) . .
C25 C24 C25 C30 107.0(10) 15_665 .
C30 C25 C26 C27 -6.0(19) . .
C24 C25 C26 C27 164.1(9) . .
C25 C26 C27 C28 4.2(18) . .
C26 C27 C28 N16 174.2(13) . 13_655
C26 C27 C28 C29 -5.0(18) . .
N16 C28 C29 C30 -172.0(12) 13_655 .
C27 C28 C29 C30 7.3(17) . .
C28 C29 C30 C25 -8.7(17) . .
C26 C25 C30 C29 8.2(18) . .
C24 C25 C30 C29 -160.8(9) . .
O3 C14 O2 Zr1 -21.7(6) . .
C11 C14 O2 Zr1 161.2(3) . .
O2 C14 O3 Zr2 23.2(6) . .
C11 C14 O3 Zr2 -159.7(3) . .
O5 C1 O4 Zr1 10.9(6) 15_665 .
C2 C1 O4 Zr1 -170.2(3) . .
O10 C24 O9 Zr3 0.000(2) . .
C25 C24 O9 Zr3 -106.7(4) . .
C25 C24 O9 Zr3 106.7(4) 15_665 .
O12 C17 O11 C17 -108.2(14) . 15_665
C18 C17 O11 C17 101.4(14) . 15_665
O12 C17 O11 Zr3 47.2(18) . .
C18 C17 O11 Zr3 -103.2(14) . .
C28 N16 N22 C21 171.0(13) 13_656 .
C20 C21 N22 N16 161.3(19) . .
C22 C21 N22 N16 -19(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.001 0.488 7899 2561 ' '
