#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:04:16 +0200 (Tue, 05 May 2026) $
#$Revision: 305790 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/18/7251805.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_7251805
loop_
_publ_author_name
'Liu, Yuxin'
'Shao, Zhen-Wu'
'Duan, Xiangping'
'Xiong, Chaozhi'
'Li, Xiaoting'
'Liu, Chong'
_publ_section_title
;
 Substituent effects in the crystallization of Zr-hydroxamate
 metal--organic frameworks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2120
_journal_page_last               2124
_journal_paper_doi               10.1039/D6CE00114A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety
'C16 H8 Cl4 N4 O8 Zr, 2(Cl), C4 H10 O2, 2.5[CH3CH2OH]'
_chemical_formula_sum            'C22 H22 Cl6 N6 O10 Zr'
_chemical_formula_weight         834.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2026-02-03 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3299(7)
_cell_length_b                   17.5645(7)
_cell_length_c                   14.9948(9)
_cell_measurement_reflns_used    13690
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5940
_cell_measurement_theta_min      3.8360
_cell_volume                     4037.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.140a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -34.00   0.50    1.00    --  -45.68 -11.00 -64.00  170
  2  ω    -21.00   5.00   0.50    1.00    --  -45.68  11.00 108.00   52
  3  ω     -4.00  23.00   0.50    1.00    --   45.68 -11.00 -64.00   54
  4  ω     66.00 120.00   0.50    1.00    --   45.68  11.00 108.00  108
  5  ω   -172.00 -92.00   0.50    3.00    -- -102.76 -11.00 -64.00  160
  6  ω     86.00 175.00   0.50    3.00    --  102.76  11.00 108.00  178
  7  ω    -83.00 -38.00   0.50    1.00    --  -45.68 -38.00  60.00   90
  8  ω    -40.00  23.00   0.50    1.00    --  -45.68  38.00  60.00  126
  9  ω    -24.00  66.00   0.50    1.00    --   45.68 -77.00 -60.00  180
 10  ω    -26.00  54.00   0.50    1.00    --   45.68 -57.00-180.00  160
 11  ω   -168.00 -90.00   0.50    3.00    -- -102.76 -45.00  30.00  156
 12  ω   -141.00 -81.00   0.50    3.00    -- -102.76 -77.00  90.00  120
 13  ω   -100.00 -31.00   0.50    3.00    -- -102.76  77.00-150.00  138
 14  ω    -69.00 -31.00   0.50    3.00    -- -102.76  61.00-180.00   76
 15  ω   -111.00 -64.00   0.50    3.00    -- -102.76 125.00 -90.00   94
 16  ω    -62.00 -36.00   0.50    3.00    -- -102.76 140.00 168.57   52
 17  ω    -72.00 -46.00   0.50    3.00    -- -102.76 125.00 150.00   52
 18  ω   -108.00 -75.00   0.50    3.00    -- -102.76 125.00 150.00   66
 19  ω    -97.00 -34.00   0.50    3.00    -- -102.76 125.00-150.00  126
 20  ω    -67.00 -36.00   0.50    3.00    -- -102.76  61.00 150.00   62
 21  ω   -123.00 -85.00   0.50    3.00    -- -102.76 140.00 168.57   76
 22  ω     68.00  98.00   0.50    3.00    --  102.76 -95.00   0.00   60
 23  ω     51.00 111.00   0.50    3.00    --  102.76-125.00  30.00  120
 24  ω    116.00 176.00   0.50    3.00    --  102.76  15.00  30.00  120
 25  ω     32.00 105.00   0.50    3.00    --  102.76 -95.00  30.00  146
 26  ω    145.00 174.00   0.50    3.00    --  102.76  15.00 -60.00   58
 27  ω     92.00 126.00   0.50    3.00    --  102.76  15.00 -60.00   68
 28  ω     42.00  73.00   0.50    3.00    --  102.76 -61.00-120.00   62
 29  ω     80.00 111.00   0.50    3.00    --  102.76-125.00 150.00   62
 30  ω     36.00  83.00   0.50    3.00    --  102.76 -95.00-120.00   94
 31  ω     38.00  84.00   0.50    3.00    --  102.76 -95.00  90.00   92
 32  ω     46.00  75.00   0.50    3.00    --  102.76-125.00 150.00   58
 33  ω     34.00  59.00   0.50    3.00    --  102.76 -61.00-180.00   50
 34  ω     43.00 112.00   0.50    3.00    --  102.76-125.00 -30.00  138
 35  ω     58.00 112.00   0.50    3.00    --  102.76-125.00-150.00  108
 36  ω     95.00 158.00   0.50    3.00    --  102.76  61.00 150.00  126
 37  ω     31.00  77.00   0.50    3.00    --  102.76 -95.00 -30.00   92
 38  ω     55.00  80.00   0.50    3.00    --  102.76 -77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570760000
_diffrn_orient_matrix_UB_12      0.0180628000
_diffrn_orient_matrix_UB_13      0.1287360000
_diffrn_orient_matrix_UB_21      -0.1086177000
_diffrn_orient_matrix_UB_22      0.0075248000
_diffrn_orient_matrix_UB_23      -0.0013836000
_diffrn_orient_matrix_UB_31      -0.0748238000
_diffrn_orient_matrix_UB_32      -0.1319046000
_diffrn_orient_matrix_UB_33      -0.0406606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2266
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21903
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.058
_diffrn_reflns_theta_max         65.058
_diffrn_reflns_theta_min         5.902
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.140a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1229P)²+201.6341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1728
_reflns_number_total             1776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00114a2.cif
_cod_data_source_block           SUM-1-Cl
_cod_depositor_comments
'Adding full bibliography for 7251803--7251805.cif.'
_cod_database_code               7251805
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Zr Cl'
_chemical_oxdiff_usercomment     'C H O N Zr Cl'
_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.
;
_cell_oxdiff_angle_alpha         101.359(3)
_cell_oxdiff_angle_beta          114.488(4)
_cell_oxdiff_angle_gamma         112.818(3)
_cell_oxdiff_length_a            13.8513(6)
_cell_oxdiff_length_b            13.8569(4)
_cell_oxdiff_length_c            13.8623(5)
_cell_oxdiff_measurement_reflns_used 13682
_cell_oxdiff_volume              2018.75(13)
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C10
 1.46 with sigma of 0.02
 N4-C1
 1.45 with sigma of 0.02
 C2-O1
 1.22 with sigma of 0.02
 C2-N4
 1.36 with sigma of 0.02
 C2-C10
 2.45 with sigma of 0.04
 C2-C1
 2.46 with sigma of 0.04
 N4-C1 \\sim N4-C10
 with sigma of 0.02
 Cl1-C3 \\sim Cl2-C7
 with sigma of 0.02
 C9-C6 \\sim C9-C5
 with sigma of 0.02
 C6-C3 \\sim C5-C7
 with sigma of 0.02
 C6-C8 \\sim C5-C4
 with sigma of 0.02
 Cl1-C6 \\sim Cl2-C5
 with sigma of 0.04
 C9-C3 \\sim C9-C7
 with sigma of 0.04
 C9-C8 \\sim C9-C4
 with sigma of 0.04
 C3-C8 \\sim C7-C4
 with sigma of 0.04
3. Restrained planarity
 C2, O1, N4, C1, C10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim O1 \\sim N4 \\sim C1 \\sim C10: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2, O1, N4, C1, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C7)=1-FVAR(1)
 Sof(Cl1)=Sof(C3)=Sof(C6)=Sof(C8)=Sof(H8)=FVAR(1)
 Fixed Sof: H1B(0.5) H1C(0.5) H1A(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
7.a Riding coordinates:
 C1(H1B,H1C,H1A), C10(H10A,H10B,H10C)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C8(H8), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.536
_oxdiff_exptl_absorpt_empirical_full_min 0.551
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.500000 0.000000 0.250000 0.0202(6) Uani 1 4 d S T P . .
Cl1 Cl 0.1881(4) 0.0873(4) 0.3001(6) 0.056(3) Uani 0.502(12) 1 d D . P A 1
Cl2 Cl 0.4469(9) 0.2823(9) 0.2638(14) 0.142(6) Uani 0.498(12) 1 d D U P A 2
O2 O 0.4057(6) 0.0890(5) 0.2857(6) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.4413(4) 0.0468(4) 0.1285(5) 0.0262(17) Uani 1 1 d . . . . .
N1 N 0.3852(6) 0.1049(6) 0.1404(6) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.360522 0.128391 0.095089 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2260(15) 0.1770(16) 0.2740(19) 0.037(7) Uani 0.502(12) 1 d D . P A 1
C4 C 0.2181(19) 0.178(2) 0.233(3) 0.062(11) Uani 0.498(12) 1 d D U P A 2
H4 H 0.193299 0.129515 0.220846 0.074 Uiso 0.498(12) 1 calc R U P A 2
C5 C 0.2988(15) 0.1828(13) 0.239(2) 0.032(8) Uani 0.498(12) 1 d D U P A 2
C6 C 0.3141(16) 0.1953(12) 0.2349(19) 0.025(7) Uani 0.502(12) 1 d D U P A 1
C7 C 0.337(2) 0.2608(19) 0.257(4) 0.081(16) Uani 0.498(12) 1 d D U P A 2
C8 C 0.3317(17) 0.2624(12) 0.215(2) 0.036(6) Uani 0.502(12) 1 d D . P A 1
H8 H 0.387544 0.272808 0.189971 0.044 Uiso 0.502(12) 1 calc R U P A 1
C9 C 0.3687(7) 0.1256(6) 0.2273(7) 0.027(2) Uani 1 1 d D U . . .
Cl3 Cl 0.2889(10) 0.1917(10) 0.000000 0.184(7) Uani 1 2 d S T P . .
C2 C 0.4049(12) 0.0769(11) 0.500000 0.055(5) Uani 1 2 d DS TU P . .
H2 H 0.446312 0.036695 0.500000 0.066 Uiso 1 2 calc R U P . .
O1 O 0.3233(13) 0.0661(16) 0.500000 0.137(10) Uani 1 2 d DS TU P . .
N4 N 0.4280(18) 0.1537(12) 0.500000 0.104(7) Uani 1 2 d DS TU P . .
C1 C 0.522(2) 0.168(3) 0.500000 0.24(3) Uani 1 2 d DS TU P . .
H1B H 0.544599 0.162737 0.439202 0.367 Uiso 0.5 1 d R U P B -1
H1C H 0.550638 0.131055 0.539077 0.367 Uiso 0.5 1 d R U P B -1
H1A H 0.533735 0.219735 0.521721 0.367 Uiso 0.5 1 d R U P B -1
C10 C 0.356(3) 0.208(2) 0.500000 0.24(3) Uani 1 2 d DS TU P . .
H10A H 0.365396 0.245314 0.547848 0.366 Uiso 0.5 1 d R U P C -1
H10B H 0.300693 0.181661 0.509700 0.366 Uiso 0.5 1 d R U P C -1
H10C H 0.354490 0.234585 0.442452 0.366 Uiso 0.5 1 d R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O2 151.8(4) 3 4_655 ?
O2 Zr1 O2 97.7(5) 4_655 2_655 ?
O2 Zr1 O2 89.2(5) 3 2_655 ?
O2 Zr1 O2 97.7(5) 3 . ?
O2 Zr1 O2 151.8(4) 2_655 . ?
O2 Zr1 O2 89.2(5) 4_655 . ?
O3 Zr1 O2 137.7(3) 3 4_655 ?
O3 Zr1 O2 78.5(3) 4_655 . ?
O3 Zr1 O2 78.1(3) 2_655 4_655 ?
O3 Zr1 O2 78.5(3) . 4_655 ?
O3 Zr1 O2 78.1(3) 3 . ?
O3 Zr1 O2 137.7(3) 4_655 3 ?
O3 Zr1 O2 70.4(3) 4_655 4_655 ?
O3 Zr1 O2 78.5(3) 2_655 3 ?
O3 Zr1 O2 137.7(3) 2_655 . ?
O3 Zr1 O2 70.4(3) 3 3 ?
O3 Zr1 O2 70.4(3) . . ?
O3 Zr1 O2 137.7(3) . 2_655 ?
O3 Zr1 O2 78.1(3) . 3 ?
O3 Zr1 O2 78.1(3) 4_655 2_655 ?
O3 Zr1 O2 78.5(3) 3 2_655 ?
O3 Zr1 O2 70.4(3) 2_655 2_655 ?
O3 Zr1 O3 135.9(4) 4_655 . ?
O3 Zr1 O3 135.9(4) 2_655 3 ?
O3 Zr1 O3 131.5(4) 4_655 2_655 ?
O3 Zr1 O3 67.6(4) 2_655 . ?
O3 Zr1 O3 131.5(4) 3 . ?
O3 Zr1 O3 67.6(4) 4_655 3 ?
Cl2 Cl2 C7 158(2) 4_655 . ?
C9 O2 Zr1 120.3(7) . . ?
N1 O3 Zr1 115.9(6) . . ?
O3 N1 H1 121.9 . . ?
O3 N1 C9 116.3(9) . . ?
C9 N1 H1 121.9 . . ?
C6 C3 Cl1 125.8(17) . . ?
C8 C3 Cl1 117(2) 13 . ?
C8 C3 C6 117(3) 13 . ?
C5 C4 H4 118.2 . . ?
C7 C4 H4 118.2 13 . ?
C4 C5 C7 118(2) . . ?
C4 C5 C9 132(3) . . ?
C9 C5 C7 111(2) . . ?
C8 C6 C3 119.3(17) . . ?
C8 C6 C9 130(2) . . ?
C9 C6 C3 111.0(18) . . ?
C4 C7 Cl2 115(3) 13 . ?
C4 C7 C5 119(3) 13 . ?
C5 C7 Cl2 126(2) . . ?
C3 C8 H8 118.2 13 . ?
C6 C8 C3 124(3) . 13 ?
C6 C8 H8 118.2 . . ?
O2 C9 N1 116.9(9) . . ?
O2 C9 C5 127.3(16) . . ?
O2 C9 C6 129.6(15) . . ?
N1 C9 C5 115.2(15) . . ?
N1 C9 C6 113.1(13) . . ?
O1 C2 H2 123.3 . . ?
O1 C2 N4 113(2) . . ?
N4 C2 H2 123.3 . . ?
C2 N4 C1 115(3) . . ?
C2 N4 C10 116(2) . . ?
C10 N4 C1 129(4) . . ?
N4 C1 H1B 109.4 . . ?
N4 C1 H1C 109.1 . . ?
N4 C1 H1A 110.0 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 110.1 . . ?
N4 C10 H10C 109.3 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.196(7) 2_655 ?
Zr1 O2 2.196(7) 4_655 ?
Zr1 O2 2.196(7) 3 ?
Zr1 O2 2.196(7) . ?
Zr1 O3 2.192(7) 2_655 ?
Zr1 O3 2.192(7) 4_655 ?
Zr1 O3 2.192(7) 3 ?
Zr1 O3 2.192(7) . ?
Cl1 C3 1.72(3) . ?
Cl2 Cl2 1.68(3) 4_655 ?
Cl2 C7 1.72(3) . ?
O2 C9 1.226(13) . ?
O3 N1 1.346(11) . ?
N1 H1 0.8800 . ?
N1 C9 1.377(15) . ?
C3 C6 1.51(3) . ?
C3 C8 1.39(3) 13 ?
C4 H4 0.9500 . ?
C4 C5 1.24(3) . ?
C4 C7 1.38(4) 13 ?
C5 C7 1.52(4) . ?
C5 C9 1.479(18) . ?
C6 C8 1.25(3) . ?
C6 C9 1.486(18) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 O1 1.266(17) . ?
C2 N4 1.395(18) . ?
N4 C1 1.463(16) . ?
N4 C10 1.459(16) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1A 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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
Zr1 O2 C9 N1 3.8(14) . . . . ?
Zr1 O2 C9 C5 174.7(14) . . . . ?
Zr1 O2 C9 C6 -169.4(15) . . . . ?
Zr1 O3 N1 C9 -2.8(12) . . . . ?
Cl1 C3 C6 C8 176(3) . . . . ?
Cl1 C3 C6 C9 -4(4) . . . . ?
Cl2 Cl2 C7 C4 -134(4) 4_655 . . 13 ?
Cl2 Cl2 C7 C5 44(9) 4_655 . . . ?
O3 N1 C9 O2 -0.6(15) . . . . ?
O3 N1 C9 C5 -172.6(13) . . . . ?
O3 N1 C9 C6 173.7(14) . . . . ?
C3 C6 C8 C3 0(6) . . . 13 ?
C3 C6 C9 O2 -74(3) . . . . ?
C3 C6 C9 N1 113(2) . . . . ?
C4 C5 C7 Cl2 -177(4) . . . . ?
C4 C5 C7 C4 1(7) . . . 13 ?
C4 C5 C9 O2 -97(5) . . . . ?
C4 C5 C9 N1 74(5) . . . . ?
C7 C4 C5 C7 -1(8) 13 . . . ?
C7 C4 C5 C9 -177(4) 13 . . . ?
C7 C5 C9 O2 86(3) . . . . ?
C7 C5 C9 N1 -103(3) . . . . ?
C8 C3 C6 C8 0(5) 13 . . . ?
C8 C3 C6 C9 179(2) 13 . . . ?
C8 C6 C9 O2 106(4) . . . . ?
C8 C6 C9 N1 -67(4) . . . . ?
C9 C5 C7 Cl2 0(5) . . . . ?
C9 C5 C7 C4 178(4) . . . 13 ?
C9 C6 C8 C3 -179(3) . . . 13 ?
O1 C2 N4 C1 180.0 . . . . ?
O1 C2 N4 C10 0.0 . . . . ?
