#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/34/2013438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013438
loop_
_publ_author_name
'Nygren, Cara L.'
'Bragg, M. E. T.'
'Turner, John F. C.'
_publ_section_title
;
 (Tetrahydrofuran)potassium
 mer-trans-tris(carbazolyl)dichloro(tetrahydrofuran)zirconate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m276
_journal_paper_doi               10.1107/S0108270103010321
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[K (C4 H8 O)] [Zr Cl2 (C12 H8 N)3 (C4 H8 O)]'
_chemical_formula_moiety         'C4 H8 K O 1+, C40 H32 Cl2 N3 O Zr 1-'
_chemical_formula_sum            'C44 H40 Cl2 K N3 O2 Zr'
_chemical_formula_weight         844.01
_chemical_melting_point          471.0(10)
_chemical_name_systematic
;
(Tetrahydrofuran)potassium Mer-[tris(carbazolyl)-trans-dichloro-
(tetrahydrofurano)zirconate].
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.158(3)
_cell_length_b                   15.486(3)
_cell_length_c                   17.548(3)
_cell_measurement_reflns_used    7774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.27
_cell_volume                     3847.4(13)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41736
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaf-like
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details 'Flack (1983), 5169 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+1.0517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                8608
_reflns_number_total             9248
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1422.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '470 - 472 K' was changed to
'471.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '470 - 472 K' was changed to
'471.0(10)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013438
_cod_database_fobs_code          2013438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.12967(15) 0.00842(14) 0.23524(12) 0.0264(4) Uani d . 1 . . C
C2 0.05460(17) 0.05603(16) 0.20514(14) 0.0335(5) Uani d . 1 . . C
H2 0.0620 0.1155 0.1931 0.040 Uiso calc R 1 . . H
C3 -0.03056(18) 0.01476(18) 0.19328(16) 0.0405(6) Uani d . 1 . . C
H3 -0.0819 0.0466 0.1726 0.049 Uiso calc R 1 . . H
C4 -0.0432(2) -0.07187(19) 0.21070(16) 0.0420(6) Uani d . 1 . . C
H4 -0.1028 -0.0984 0.2022 0.050 Uiso calc R 1 . . H
C5 0.03004(17) -0.11949(15) 0.24020(15) 0.0354(5) Uani d . 1 . . C
H5 0.0217 -0.1788 0.2521 0.043 Uiso calc R 1 . . H
C6 0.11677(15) -0.07930(14) 0.25231(14) 0.0288(4) Uani d . 1 . . C
C7 0.20684(17) -0.11061(14) 0.27881(12) 0.0270(4) Uani d . 1 . . C
C8 0.23781(19) -0.19188(15) 0.30363(14) 0.0348(5) Uani d . 1 . . C
H8 0.1954 -0.2393 0.3063 0.042 Uiso calc R 1 . . H
C9 0.3311(2) -0.20133(16) 0.32411(15) 0.0363(6) Uani d . 1 . . C
H9 0.3535 -0.2561 0.3404 0.044 Uiso calc R 1 . . H
C10 0.39277(18) -0.13185(16) 0.32123(14) 0.0329(5) Uani d . 1 . . C
H10 0.4567 -0.1400 0.3361 0.039 Uiso calc R 1 . . H
C11 0.36347(17) -0.05068(14) 0.29721(12) 0.0268(4) Uani d . 1 . . C
H11 0.4065 -0.0037 0.2957 0.032 Uiso calc R 1 . . H
C12 0.26943(16) -0.03960(13) 0.27531(11) 0.0246(4) Uani d . 1 . . C
C13 0.31635(16) 0.12666(14) 0.42071(12) 0.0256(4) Uani d . 1 . . C
C14 0.22817(18) 0.08823(14) 0.43309(13) 0.0299(5) Uani d . 1 . . C
H14 0.1867 0.0759 0.3920 0.036 Uiso calc R 1 . . H
C15 0.20389(19) 0.06901(16) 0.50736(14) 0.0363(5) Uani d . 1 . . C
H15 0.1446 0.0424 0.5169 0.044 Uiso calc R 1 . . H
C16 0.2625(2) 0.08700(18) 0.56853(14) 0.0403(6) Uani d . 1 . . C
H16 0.2418 0.0750 0.6189 0.048 Uiso calc R 1 . . H
C17 0.3510(2) 0.12230(17) 0.55669(14) 0.0375(6) Uani d . 1 . . C
H17 0.3921 0.1336 0.5983 0.045 Uiso calc R 1 . . H
C18 0.37826(17) 0.14095(14) 0.48222(13) 0.0280(5) Uani d . 1 . . C
C19 0.46349(16) 0.17499(15) 0.45045(12) 0.0281(4) Uani d . 1 . . C
C20 0.55034(19) 0.19756(16) 0.48255(15) 0.0349(5) Uani d . 1 . . C
H20 0.5604 0.1920 0.5358 0.042 Uiso calc R 1 . . H
C21 0.62083(18) 0.22789(16) 0.43611(15) 0.0354(5) Uani d . 1 . . C
H21 0.6804 0.2428 0.4573 0.042 Uiso calc R 1 . . H
C22 0.60558(18) 0.23691(15) 0.35806(15) 0.0341(5) Uani d . 1 . . C
H22 0.6551 0.2584 0.3269 0.041 Uiso calc R 1 . . H
C23 0.51942(16) 0.21515(14) 0.32450(14) 0.0298(5) Uani d . 1 . . C
H23 0.5096 0.2220 0.2713 0.036 Uiso calc R 1 . . H
C24 0.44857(16) 0.18315(13) 0.37126(12) 0.0251(4) Uani d . 1 . . C
C25 0.31980(16) 0.36832(14) 0.28176(13) 0.0263(4) Uani d . 1 . . C
C26 0.29414(17) 0.36244(15) 0.35839(13) 0.0307(5) Uani d . 1 . . C
H26 0.2833 0.3079 0.3815 0.037 Uiso calc R 1 . . H
C27 0.28471(19) 0.43856(16) 0.40022(14) 0.0367(5) Uani d . 1 . . C
H27 0.2658 0.4356 0.4521 0.044 Uiso calc R 1 . . H
C28 0.3026(2) 0.51909(16) 0.36729(16) 0.0413(6) Uani d . 1 . . C
H28 0.2961 0.5699 0.3971 0.050 Uiso calc R 1 . . H
C29 0.3295(2) 0.52570(15) 0.29223(16) 0.0386(6) Uani d . 1 . . C
H29 0.3416 0.5806 0.2701 0.046 Uiso calc R 1 . . H
C30 0.33900(15) 0.45019(13) 0.24883(15) 0.0309(4) Uani d . 1 . . C
C31 0.36193(17) 0.43464(14) 0.17045(14) 0.0302(5) Uani d . 1 . . C
C32 0.38629(19) 0.48884(16) 0.10983(16) 0.0389(6) Uani d . 1 . . C
H32 0.3922 0.5493 0.1175 0.047 Uiso calc R 1 . . H
C33 0.4015(2) 0.45364(18) 0.03939(17) 0.0431(6) Uani d . 1 . . C
H33 0.4170 0.4900 -0.0024 0.052 Uiso calc R 1 . . H
C34 0.3944(2) 0.36484(18) 0.02846(15) 0.0392(6) Uani d . 1 . . C
H34 0.4048 0.3417 -0.0210 0.047 Uiso calc R 1 . . H
C35 0.37270(17) 0.30946(16) 0.08771(14) 0.0321(5) Uani d . 1 . . C
H35 0.3696 0.2489 0.0796 0.039 Uiso calc R 1 . . H
C36 0.35542(15) 0.34444(14) 0.15981(12) 0.0263(4) Uani d . 1 . . C
C37 0.2142(2) 0.12155(18) 0.07166(14) 0.0435(6) Uani d . 1 . . C
H37A 0.2069 0.0626 0.0927 0.052 Uiso calc R 1 . . H
H37B 0.2755 0.1252 0.0447 0.052 Uiso calc R 1 . . H
C38 0.1347(3) 0.1425(2) 0.0190(2) 0.0669(10) Uani d . 1 . . C
H38A 0.0751 0.1150 0.0358 0.080 Uiso calc R 1 . . H
H38B 0.1490 0.1245 -0.0339 0.080 Uiso calc R 1 . . H
C39 0.1301(3) 0.2408(2) 0.0262(2) 0.0656(10) Uani d . 1 . . C
H39A 0.1800 0.2688 -0.0047 0.079 Uiso calc R 1 . . H
H39B 0.0677 0.2630 0.0100 0.079 Uiso calc R 1 . . H
C40 0.1461(2) 0.25633(18) 0.11051(16) 0.0416(6) Uani d . 1 . . C
H40A 0.1762 0.3131 0.1195 0.050 Uiso calc R 1 . . H
H40B 0.0860 0.2536 0.1392 0.050 Uiso calc R 1 . . H
C41 0.4306(4) 0.3720(3) 0.5683(3) 0.0917(15) Uani d . 1 . . C
H41A 0.4831 0.3467 0.5981 0.110 Uiso calc R 1 . . H
H41B 0.4022 0.3258 0.5366 0.110 Uiso calc R 1 . . H
C42 0.3598(4) 0.4082(3) 0.6193(3) 0.0933(14) Uani d . 1 . . C
H42A 0.3742 0.3947 0.6732 0.112 Uiso calc R 1 . . H
H42B 0.2958 0.3869 0.6068 0.112 Uiso calc R 1 . . H
C43 0.3695(4) 0.5075(3) 0.6027(3) 0.0981(17) Uani d . 1 . . C
H43A 0.3156 0.5283 0.5718 0.118 Uiso calc R 1 . . H
H43B 0.3716 0.5407 0.6509 0.118 Uiso calc R 1 . . H
C44 0.4581(3) 0.5173(3) 0.5608(3) 0.0942(16) Uani d . 1 . . C
H44A 0.4555 0.5677 0.5261 0.113 Uiso calc R 1 . . H
H44B 0.5121 0.5243 0.5960 0.113 Uiso calc R 1 . . H
Cl1 0.13951(4) 0.22028(4) 0.30242(3) 0.03044(12) Uani d . 1 . . Cl
Cl2 0.41799(4) 0.10935(4) 0.16801(3) 0.03081(12) Uani d . 1 . . Cl
K1 0.50845(4) 0.41900(4) 0.37186(4) 0.04415(15) Uani d . 1 . . K
N1 0.22338(12) 0.03510(10) 0.24940(10) 0.0244(3) Uani d . 1 . . N
N2 0.35692(13) 0.15473(11) 0.35110(10) 0.0237(3) Uani d . 1 . . N
N3 0.33002(13) 0.30200(12) 0.22761(10) 0.0248(4) Uani d . 1 . . N
O1 0.20921(12) 0.18554(9) 0.13205(9) 0.0300(3) Uani d . 1 . . O
O2 0.46524(17) 0.44120(19) 0.52020(15) 0.0667(7) Uani d . 1 . . O
Zr1 0.283872(13) 0.166257(11) 0.244985(10) 0.02106(5) Uani d . 1 . . Zr
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.5(2) no
C2 C1 N1 . . 128.8(2) no
C6 C1 N1 . . 111.60(19) no
C3 C2 C1 . . 118.5(2) no
C3 C2 H2 . . 120.7 no
C1 C2 H2 . . 120.7 no
C2 C3 C4 . . 121.8(3) no
C2 C3 H3 . . 119.1 no
C4 C3 H3 . . 119.1 no
C5 C4 C3 . . 120.3(2) no
C5 C4 H4 . . 119.9 no
C3 C4 H4 . . 119.9 no
C4 C5 C6 . . 118.9(2) no
C4 C5 H5 . . 120.6 no
C6 C5 H5 . . 120.6 no
C5 C6 C1 . . 121.0(2) no
C5 C6 C7 . . 132.8(2) no
C1 C6 C7 . . 106.23(18) no
C8 C7 C12 . . 121.0(2) no
C8 C7 C6 . . 132.8(2) no
C12 C7 C6 . . 106.19(19) no
C9 C8 C7 . . 118.5(2) no
C9 C8 H8 . . 120.8 no
C7 C8 H8 . . 120.8 no
C8 C9 C10 . . 120.8(2) no
C8 C9 H9 . . 119.6 no
C10 C9 H9 . . 119.6 no
C9 C10 C11 . . 121.7(2) no
C9 C10 H10 . . 119.2 no
C11 C10 H10 . . 119.2 no
C10 C11 C12 . . 118.6(2) no
C10 C11 K1 . 3_645 88.92(14) no
C12 C11 K1 . 3_645 106.05(13) no
C10 C11 H11 . . 120.7 no
C12 C11 H11 . . 120.7 no
K1 C11 H11 3_645 . 75.4 no
C11 C12 N1 . . 129.30(19) no
C11 C12 C7 . . 119.4(2) no
N1 C12 C7 . . 111.35(19) no
C14 C13 C18 . . 120.2(2) no
C14 C13 N2 . . 128.7(2) no
C18 C13 N2 . . 111.11(19) no
C15 C14 C13 . . 117.4(2) no
C15 C14 H14 . . 121.3 no
C13 C14 H14 . . 121.3 no
C14 C15 C16 . . 122.6(2) no
C14 C15 K1 . 4_456 139.40(18) no
C16 C15 K1 . 4_456 89.65(16) no
C14 C15 H15 . . 118.7 no
C16 C15 H15 . . 118.7 no
C17 C16 C15 . . 120.4(2) no
C17 C16 H16 . . 119.8 no
C15 C16 H16 . . 119.8 no
C16 C17 C18 . . 118.3(2) no
C16 C17 H17 . . 120.8 no
C18 C17 H17 . . 120.8 no
C17 C18 C13 . . 120.9(2) no
C17 C18 C19 . . 132.6(2) no
C13 C18 C19 . . 106.53(19) no
C20 C19 C24 . . 120.4(2) no
C20 C19 C18 . . 132.7(2) no
C24 C19 C18 . . 106.9(2) no
C21 C20 C19 . . 119.1(2) no
C21 C20 H20 . . 120.4 no
C19 C20 H20 . . 120.4 no
C20 C21 C22 . . 120.4(2) no
C20 C21 H21 . . 119.8 no
C22 C21 H21 . . 119.8 no
C21 C22 C23 . . 121.7(2) no
C21 C22 K1 . . 94.70(16) no
C23 C22 K1 . . 82.35(14) no
C21 C22 H22 . . 119.1 no
C23 C22 H22 . . 119.1 no
K1 C22 H22 . . 93.0 no
C24 C23 C22 . . 117.9(2) no
C24 C23 K1 . . 99.22(14) no
C22 C23 K1 . . 72.60(14) no
C24 C23 H23 . . 121.0 no
C22 C23 H23 . . 121.0 no
K1 C23 H23 . . 97.7 no
C23 C24 C19 . . 120.4(2) no
C23 C24 N2 . . 128.8(2) no
C19 C24 N2 . . 110.8(2) no
C26 C25 N3 . . 129.0(2) no
C26 C25 C30 . . 120.0(2) no
N3 C25 C30 . . 110.9(2) no
C26 C25 K1 . . 75.96(13) no
N3 C25 K1 . . 115.26(14) no
C30 C25 K1 . . 79.76(13) no
C27 C26 C25 . . 118.5(2) no
C27 C26 K1 . . 79.55(15) no
C25 C26 K1 . . 78.73(14) no
C27 C26 H26 . . 120.8 no
C25 C26 H26 . . 120.8 no
K1 C26 H26 . . 111.6 no
C26 C27 C28 . . 121.3(2) no
C26 C27 K1 . . 75.23(15) no
C28 C27 K1 . . 80.90(16) no
C26 C27 H27 . . 119.4 no
C28 C27 H27 . . 119.4 no
K1 C27 H27 . . 114.9 no
C29 C28 C27 . . 120.9(2) no
C29 C28 K1 . . 79.24(16) no
C27 C28 K1 . . 74.40(16) no
C29 C28 H28 . . 119.6 no
C27 C28 H28 . . 119.6 no
K1 C28 H28 . . 117.5 no
C28 C29 C30 . . 119.0(2) no
C28 C29 K1 . . 76.83(16) no
C30 C29 K1 . . 75.02(14) no
C28 C29 H29 . . 120.5 no
C30 C29 H29 . . 120.5 no
K1 C29 H29 . . 118.6 no
C29 C30 C25 . . 120.4(2) no
C29 C30 C31 . . 133.1(2) no
C25 C30 C31 . . 106.5(2) no
C29 C30 K1 . . 80.47(15) no
C25 C30 K1 . . 74.90(13) no
C31 C30 K1 . . 116.32(15) no
C32 C31 C36 . . 120.6(2) no
C32 C31 C30 . . 133.2(2) no
C36 C31 C30 . . 106.16(19) no
C33 C32 C31 . . 119.1(2) no
C33 C32 H32 . . 120.4 no
C31 C32 H32 . . 120.4 no
C32 C33 C34 . . 120.4(2) no
C32 C33 H33 . . 119.8 no
C34 C33 H33 . . 119.8 no
C35 C34 C33 . . 121.7(3) no
C35 C34 H34 . . 119.2 no
C33 C34 H34 . . 119.2 no
C34 C35 C36 . . 118.6(2) no
C34 C35 H35 . . 120.7 no
C36 C35 H35 . . 120.7 no
C35 C36 N3 . . 129.0(2) no
C35 C36 C31 . . 119.4(2) no
N3 C36 C31 . . 111.5(2) no
O1 C37 C38 . . 105.5(3) no
O1 C37 H37A . . 110.6 no
C38 C37 H37A . . 110.6 no
O1 C37 H37B . . 110.6 no
C38 C37 H37B . . 110.6 no
H37A C37 H37B . . 108.8 no
C37 C38 C39 . . 101.4(3) no
C37 C38 H38A . . 111.5 no
C39 C38 H38A . . 111.5 no
C37 C38 H38B . . 111.5 no
C39 C38 H38B . . 111.5 no
H38A C38 H38B . . 109.3 no
C40 C39 C38 . . 103.4(3) no
C40 C39 H39A . . 111.1 no
C38 C39 H39A . . 111.1 no
C40 C39 H39B . . 111.1 no
C38 C39 H39B . . 111.1 no
H39A C39 H39B . . 109.0 no
O1 C40 C39 . . 103.0(2) no
O1 C40 H40A . . 111.2 no
C39 C40 H40A . . 111.2 no
O1 C40 H40B . . 111.2 no
C39 C40 H40B . . 111.2 no
H40A C40 H40B . . 109.1 no
O2 C41 C42 . . 107.8(3) no
O2 C41 H41A . . 110.1 no
C42 C41 H41A . . 110.1 no
O2 C41 H41B . . 110.1 no
C42 C41 H41B . . 110.1 no
H41A C41 H41B . . 108.5 no
C41 C42 C43 . . 101.7(4) no
C41 C42 H42A . . 111.4 no
C43 C42 H42A . . 111.4 no
C41 C42 H42B . . 111.4 no
C43 C42 H42B . . 111.4 no
H42A C42 H42B . . 109.3 no
C44 C43 C42 . . 105.6(4) no
C44 C43 H43A . . 110.6 no
C42 C43 H43A . . 110.6 no
C44 C43 H43B . . 110.6 no
C42 C43 H43B . . 110.6 no
H43A C43 H43B . . 108.7 no
O2 C44 C43 . . 103.6(4) no
O2 C44 H44A . . 111.0 no
C43 C44 H44A . . 111.0 no
O2 C44 H44B . . 111.0 no
C43 C44 H44B . . 111.0 no
H44A C44 H44B . . 109.0 no
Zr1 Cl2 K1 . 3_645 133.76(2) no
O2 K1 C22 . . 106.72(8) no
O2 K1 C26 . . 83.68(7) no
C22 K1 C26 . . 99.50(6) no
O2 K1 C25 . . 108.59(7) no
C22 K1 C25 . . 96.14(6) no
C26 K1 C25 . . 25.32(6) no
O2 K1 Cl2 . 3_655 99.63(6) no
C22 K1 Cl2 . 3_655 131.73(5) no
C26 K1 Cl2 . 3_655 123.35(5) no
C25 K1 Cl2 . 3_655 112.89(5) no
O2 K1 C27 . . 67.40(7) no
C22 K1 C27 . . 121.74(7) no
C26 K1 C27 . . 25.21(6) no
C25 K1 C27 . . 43.85(6) no
Cl2 K1 C27 3_655 . 105.48(5) no
O2 K1 C30 . . 116.94(7) no
C22 K1 C30 . . 113.77(6) no
C26 K1 C30 . . 44.54(6) no
C25 K1 C30 . . 25.35(6) no
Cl2 K1 C30 3_655 . 87.61(4) no
C27 K1 C30 . . 50.60(6) no
O2 K1 C23 . . 112.30(8) no
C22 K1 C23 . . 25.05(6) no
C26 K1 C23 . . 76.08(6) no
C25 K1 C23 . . 71.17(6) no
Cl2 K1 C23 3_655 . 144.87(5) no
C27 K1 C23 . . 100.19(6) no
C30 K1 C23 . . 90.55(6) no
O2 K1 C28 . . 76.31(7) no
C22 K1 C28 . . 143.56(7) no
C26 K1 C28 . . 44.14(6) no
C25 K1 C28 . . 50.71(6) no
Cl2 K1 C28 3_655 . 81.36(5) no
C27 K1 C28 . . 24.70(7) no
C30 K1 C28 . . 42.74(6) no
C23 K1 C28 . . 119.29(6) no
O2 K1 C29 . . 99.74(8) no
C22 K1 C29 . . 138.12(7) no
C26 K1 C29 . . 51.50(6) no
C25 K1 C29 . . 43.96(6) no
Cl2 K1 C29 3_655 . 72.50(5) no
C27 K1 C29 . . 43.15(7) no
C30 K1 C29 . . 24.52(6) no
C23 K1 C29 . . 114.11(6) no
C28 K1 C29 . . 23.92(7) no
O2 K1 C15 . 4_556 65.59(7) no
C22 K1 C15 . 4_556 75.40(6) no
C26 K1 C15 . 4_556 145.04(6) no
C25 K1 C15 . 4_556 166.98(6) no
Cl2 K1 C15 3_655 4_556 79.98(4) no
C27 K1 C15 . 4_556 132.91(7) no
C30 K1 C15 . 4_556 167.59(6) no
C23 K1 C15 . 4_556 99.68(6) no
C28 K1 C15 . 4_556 133.59(7) no
C29 K1 C15 . 4_556 146.21(6) no
O2 K1 C11 . 3_655 156.44(7) no
C22 K1 C11 . 3_655 80.15(6) no
C26 K1 C11 . 3_655 117.98(6) no
C25 K1 C11 . 3_655 92.66(6) no
Cl2 K1 C11 3_655 3_655 61.59(4) no
C27 K1 C11 . 3_655 128.79(6) no
C30 K1 C11 . 3_655 78.51(6) no
C23 K1 C11 . 3_655 83.66(6) no
C28 K1 C11 . 3_655 111.89(7) no
C29 K1 C11 . 3_655 88.39(7) no
C15 K1 C11 4_556 3_655 95.54(6) no
C12 N1 C1 . . 104.62(16) no
C12 N1 Zr1 . . 126.16(13) no
C1 N1 Zr1 . . 128.92(14) no
C24 N2 C13 . . 104.55(17) no
C24 N2 Zr1 . . 129.45(14) no
C13 N2 Zr1 . . 125.46(14) no
C25 N3 C36 . . 104.88(18) no
C25 N3 Zr1 . . 124.58(15) no
C36 N3 Zr1 . . 129.31(14) no
C37 O1 C40 . . 110.63(19) no
C37 O1 Zr1 . . 121.70(15) no
C40 O1 Zr1 . . 127.54(14) no
C44 O2 C41 . . 107.8(3) no
C44 O2 K1 . . 128.6(3) no
C41 O2 K1 . . 123.0(2) no
N2 Zr1 N1 . . 94.61(7) yes
N2 Zr1 N3 . . 93.23(7) yes
N1 Zr1 N3 . . 171.90(7) yes
N2 Zr1 O1 . . 177.06(6) yes
N1 Zr1 O1 . . 88.34(6) yes
N3 Zr1 O1 . . 83.83(6) yes
N2 Zr1 Cl1 . . 94.27(5) yes
N1 Zr1 Cl1 . . 88.62(5) yes
N3 Zr1 Cl1 . . 88.77(5) yes
O1 Zr1 Cl1 . . 85.69(5) yes
N2 Zr1 Cl2 . . 94.24(5) yes
N1 Zr1 Cl2 . . 89.39(5) yes
N3 Zr1 Cl2 . . 92.07(5) yes
O1 Zr1 Cl2 . . 85.87(5) yes
Cl1 Zr1 Cl2 . . 171.38(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.397(3) no
C1 C6 . 1.403(3) no
C1 N1 . 1.412(3) no
C2 C3 . 1.380(3) no
C2 H2 . 0.9500 no
C3 C4 . 1.388(4) no
C3 H3 . 0.9500 no
C4 C5 . 1.374(4) no
C4 H4 . 0.9500 no
C5 C6 . 1.393(3) no
C5 H5 . 0.9500 no
C6 C7 . 1.441(3) no
C7 C8 . 1.402(3) no
C7 C12 . 1.414(3) no
C8 C9 . 1.377(4) no
C8 H8 . 0.9500 no
C9 C10 . 1.387(4) no
C9 H9 . 0.9500 no
C10 C11 . 1.389(3) no
C10 H10 . 0.9500 no
C11 C12 . 1.396(3) no
C11 K1 3_645 3.509(2) no
C11 H11 . 0.9500 no
C12 N1 . 1.404(3) no
C13 C14 . 1.400(3) no
C13 C18 . 1.408(3) no
C13 N2 . 1.418(3) no
C14 C15 . 1.380(3) no
C14 H14 . 0.9500 no
C15 C16 . 1.385(4) no
C15 K1 4_456 3.490(3) no
C15 H15 . 0.9500 no
C16 C17 . 1.382(4) no
C16 H16 . 0.9500 no
C17 C18 . 1.393(3) no
C17 H17 . 0.9500 no
C18 C19 . 1.430(3) no
C19 C20 . 1.397(3) no
C19 C24 . 1.411(3) no
C20 C21 . 1.372(4) no
C20 H20 . 0.9500 no
C21 C22 . 1.394(4) no
C21 H21 . 0.9500 no
C22 C23 . 1.396(3) no
C22 K1 . 3.147(3) yes
C22 H22 . 0.9500 no
C23 C24 . 1.387(3) no
C23 K1 . 3.268(2) yes
C23 H23 . 0.9500 no
C24 N2 . 1.415(3) no
C25 C26 . 1.396(3) no
C25 N3 . 1.407(3) no
C25 C30 . 1.420(3) no
C25 K1 . 3.202(2) yes
C26 C27 . 1.395(3) no
C26 K1 . 3.167(3) yes
C26 H26 . 0.9500 no
C27 C28 . 1.397(4) no
C27 K1 . 3.221(3) yes
C27 H27 . 0.9500 no
C28 C29 . 1.375(4) no
C28 K1 . 3.302(3) yes
C28 H28 . 0.9500 no
C29 C30 . 1.402(3) no
C29 K1 . 3.331(3) yes
C29 H29 . 0.9500 no
C30 C31 . 1.434(4) no
C30 K1 . 3.263(2) yes
C31 C32 . 1.398(3) no
C31 C36 . 1.412(3) no
C32 C33 . 1.368(4) no
C32 H32 . 0.9500 no
C33 C34 . 1.392(4) no
C33 H33 . 0.9500 no
C34 C35 . 1.382(3) no
C34 H34 . 0.9500 no
C35 C36 . 1.398(3) no
C35 H35 . 0.9500 no
C36 N3 . 1.406(3) no
C37 O1 . 1.453(3) no
C37 C38 . 1.491(4) no
C37 H37A . 0.9900 no
C37 H37B . 0.9900 no
C38 C39 . 1.530(5) no
C38 H38A . 0.9900 no
C38 H38B . 0.9900 no
C39 C40 . 1.515(4) no
C39 H39A . 0.9900 no
C39 H39B . 0.9900 no
C40 O1 . 1.464(3) no
C40 H40A . 0.9900 no
C40 H40B . 0.9900 no
C41 O2 . 1.450(6) no
C41 C42 . 1.456(7) no
C41 H41A . 0.9900 no
C41 H41B . 0.9900 no
C42 C43 . 1.571(7) no
C42 H42A . 0.9900 no
C42 H42B . 0.9900 no
C43 C44 . 1.462(7) no
C43 H43A . 0.9900 no
C43 H43B . 0.9900 no
C44 O2 . 1.380(5) no
C44 H44A . 0.9900 no
C44 H44B . 0.9900 no
Cl1 Zr1 . 2.4276(7) yes
Cl2 Zr1 . 2.4914(6) yes
Cl2 K1 3_645 3.2036(9) no
K1 O2 . 2.696(3) no
K1 Cl2 3_655 3.2036(9) no
K1 C15 4_556 3.490(3) no
K1 C11 3_655 3.509(2) no
N1 Zr1 . 2.2056(16) yes
N2 Zr1 . 2.1374(18) yes
N3 Zr1 . 2.2224(18) yes
O1 Zr1 . 2.2659(16) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . 0.2(4) no
N1 C1 C2 C3 . . 177.2(2) no
C1 C2 C3 C4 . . 0.3(4) no
C2 C3 C4 C5 . . -0.4(4) no
C3 C4 C5 C6 . . 0.1(4) no
C4 C5 C6 C1 . . 0.3(4) no
C4 C5 C6 C7 . . -177.1(3) no
C2 C1 C6 C5 . . -0.5(3) no
N1 C1 C6 C5 . . -178.0(2) no
C2 C1 C6 C7 . . 177.6(2) no
N1 C1 C6 C7 . . 0.0(3) no
C5 C6 C7 C8 . . -2.1(5) no
C1 C6 C7 C8 . . -179.8(2) no
C5 C6 C7 C12 . . 177.0(3) no
C1 C6 C7 C12 . . -0.6(2) no
C12 C7 C8 C9 . . -0.5(3) no
C6 C7 C8 C9 . . 178.6(2) no
C7 C8 C9 C10 . . 0.8(4) no
C8 C9 C10 C11 . . -0.5(4) no
C9 C10 C11 C12 . . -0.2(4) no
C9 C10 C11 K1 . 3_645 -108.0(2) no
C10 C11 C12 N1 . . 179.9(2) no
K1 C11 C12 N1 3_645 . -82.4(2) no
C10 C11 C12 C7 . . 0.6(3) no
K1 C11 C12 C7 3_645 . 98.31(19) no
C8 C7 C12 C11 . . -0.2(3) no
C6 C7 C12 C11 . . -179.49(19) no
C8 C7 C12 N1 . . -179.65(19) no
C6 C7 C12 N1 . . 1.1(2) no
C18 C13 C14 C15 . . 2.7(3) no
N2 C13 C14 C15 . . -178.1(2) no
C13 C14 C15 C16 . . 0.6(4) no
C13 C14 C15 K1 . 4_456 138.0(2) no
C14 C15 C16 C17 . . -2.8(4) no
K1 C15 C16 C17 4_456 . -156.6(2) no
C15 C16 C17 C18 . . 1.5(4) no
C16 C17 C18 C13 . . 1.9(4) no
C16 C17 C18 C19 . . -178.3(2) no
C14 C13 C18 C17 . . -4.0(3) no
N2 C13 C18 C17 . . 176.7(2) no
C14 C13 C18 C19 . . 176.09(19) no
N2 C13 C18 C19 . . -3.2(2) no
C17 C18 C19 C20 . . 3.5(5) no
C13 C18 C19 C20 . . -176.7(2) no
C17 C18 C19 C24 . . -177.6(3) no
C13 C18 C19 C24 . . 2.2(2) no
C24 C19 C20 C21 . . 0.1(3) no
C18 C19 C20 C21 . . 178.9(2) no
C19 C20 C21 C22 . . 0.7(4) no
C20 C21 C22 C23 . . -0.5(4) no
C20 C21 C22 K1 . . 83.4(2) no
C21 C22 C23 C24 . . -0.6(4) no
K1 C22 C23 C24 . . -91.4(2) no
C21 C22 C23 K1 . . 90.8(2) no
C22 C23 C24 C19 . . 1.3(3) no
K1 C23 C24 C19 . . -73.8(2) no
C22 C23 C24 N2 . . -178.3(2) no
K1 C23 C24 N2 . . 106.6(2) no
C20 C19 C24 C23 . . -1.2(3) no
C18 C19 C24 C23 . . 179.8(2) no
C20 C19 C24 N2 . . 178.5(2) no
C18 C19 C24 N2 . . -0.5(2) no
N3 C25 C26 C27 . . -177.2(2) no
C30 C25 C26 C27 . . 2.3(3) no
K1 C25 C26 C27 . . 71.4(2) no
N3 C25 C26 K1 . . 111.3(2) no
C30 C25 C26 K1 . . -69.1(2) no
C25 C26 C27 C28 . . -1.5(4) no
K1 C26 C27 C28 . . 69.4(2) no
C25 C26 C27 K1 . . -71.0(2) no
C26 C27 C28 C29 . . 0.4(4) no
K1 C27 C28 C29 . . 66.9(3) no
C26 C27 C28 K1 . . -66.5(2) no
C27 C28 C29 C30 . . -0.1(4) no
K1 C28 C29 C30 . . 64.3(2) no
C27 C28 C29 K1 . . -64.4(2) no
C28 C29 C30 C25 . . 0.8(4) no
K1 C29 C30 C25 . . 66.1(2) no
C28 C29 C30 C31 . . 177.4(3) no
K1 C29 C30 C31 . . -117.3(3) no
C28 C29 C30 K1 . . -65.3(2) no
C26 C25 C30 C29 . . -2.0(3) no
N3 C25 C30 C29 . . 177.6(2) no
K1 C25 C30 C29 . . -69.1(2) no
C26 C25 C30 C31 . . -179.4(2) no
N3 C25 C30 C31 . . 0.2(3) no
K1 C25 C30 C31 . . 113.52(16) no
C26 C25 C30 K1 . . 67.1(2) no
N3 C25 C30 K1 . . -113.28(17) no
C29 C30 C31 C32 . . 2.7(5) no
C25 C30 C31 C32 . . 179.6(3) no
K1 C30 C31 C32 . . -99.4(3) no
C29 C30 C31 C36 . . -176.9(3) no
C25 C30 C31 C36 . . 0.0(3) no
K1 C30 C31 C36 . . 81.0(2) no
C36 C31 C32 C33 . . 1.6(4) no
C30 C31 C32 C33 . . -177.9(3) no
C31 C32 C33 C34 . . -1.1(4) no
C32 C33 C34 C35 . . -0.5(4) no
C33 C34 C35 C36 . . 1.5(4) no
C34 C35 C36 N3 . . 178.2(2) no
C34 C35 C36 C31 . . -0.9(4) no
C32 C31 C36 C35 . . -0.6(4) no
C30 C31 C36 C35 . . 179.0(2) no
C32 C31 C36 N3 . . -179.9(2) no
C30 C31 C36 N3 . . -0.3(3) no
O1 C37 C38 C39 . . 32.8(4) no
C37 C38 C39 C40 . . -40.2(4) no
C38 C39 C40 O1 . . 32.2(3) no
O2 C41 C42 C43 . . -7.9(5) no
C41 C42 C43 C44 . . -14.1(5) no
C42 C43 C44 O2 . . 31.7(5) no
C21 C22 K1 O2 . . -14.38(18) no
C23 C22 K1 O2 . . 107.04(15) no
C21 C22 K1 C26 . . -100.58(16) no
C23 C22 K1 C26 . . 20.84(16) no
C21 C22 K1 C25 . . -125.91(16) no
C23 C22 K1 C25 . . -4.49(16) no
C21 C22 K1 Cl2 . 3_655 105.76(16) no
C23 C22 K1 Cl2 . 3_655 -132.82(13) no
C21 C22 K1 C27 . . -87.76(17) no
C23 C22 K1 C27 . . 33.67(18) no
C21 C22 K1 C30 . . -144.86(15) no
C23 C22 K1 C30 . . -23.44(17) no
C21 C22 K1 C23 . . -121.4(2) no
C21 C22 K1 C28 . . -103.85(18) no
C23 C22 K1 C28 . . 17.6(2) no
C21 C22 K1 C29 . . -141.22(16) no
C23 C22 K1 C29 . . -19.8(2) no
C21 C22 K1 C15 . 4_556 44.01(16) no
C23 C22 K1 C15 . 4_556 165.44(16) no
C21 C22 K1 C11 . 3_655 142.44(17) no
C23 C22 K1 C11 . 3_655 -96.14(15) no
C27 C26 K1 O2 . . 47.73(15) no
C25 C26 K1 O2 . . 169.80(14) no
C27 C26 K1 C22 . . 153.69(15) no
C25 C26 K1 C22 . . -84.24(14) no
C27 C26 K1 C25 . . -122.1(2) no
C27 C26 K1 Cl2 . 3_655 -49.66(16) no
C25 C26 K1 Cl2 . 3_655 72.41(14) no
C25 C26 K1 C27 . . 122.1(2) no
C27 C26 K1 C30 . . -91.95(16) no
C25 C26 K1 C30 . . 30.12(12) no
C27 C26 K1 C23 . . 162.62(16) no
C25 C26 K1 C23 . . -75.31(13) no
C27 C26 K1 C28 . . -29.10(14) no
C25 C26 K1 C28 . . 92.97(16) no
C27 C26 K1 C29 . . -60.07(15) no
C25 C26 K1 C29 . . 62.00(14) no
C27 C26 K1 C15 . 4_556 75.62(18) no
C25 C26 K1 C15 . 4_556 -162.31(13) no
C27 C26 K1 C11 . 3_655 -122.48(14) no
C25 C26 K1 C11 . 3_655 -0.41(15) no
C26 C25 K1 O2 . . -10.70(15) no
N3 C25 K1 O2 . . -137.57(16) no
C30 C25 K1 O2 . . 113.99(15) no
C26 C25 K1 C22 . . 99.27(14) no
N3 C25 K1 C22 . . -27.60(17) no
C30 C25 K1 C22 . . -136.04(14) no
N3 C25 K1 C26 . . -126.9(2) no
C30 C25 K1 C26 . . 124.7(2) no
C26 C25 K1 Cl2 . 3_655 -120.19(13) no
N3 C25 K1 Cl2 . 3_655 112.94(15) no
C30 C25 K1 Cl2 . 3_655 4.50(15) no
C26 C25 K1 C27 . . -31.40(13) no
N3 C25 K1 C27 . . -158.3(2) no
C30 C25 K1 C27 . . 93.29(16) no
C26 C25 K1 C30 . . -124.7(2) no
N3 C25 K1 C30 . . 108.4(2) no
C26 C25 K1 C23 . . 97.26(14) no
N3 C25 K1 C23 . . -29.61(15) no
C30 C25 K1 C23 . . -138.05(15) no
C26 C25 K1 C28 . . -63.98(14) no
N3 C25 K1 C28 . . 169.1(2) no
C30 C25 K1 C28 . . 60.71(15) no
C26 C25 K1 C29 . . -95.44(16) no
N3 C25 K1 C29 . . 137.7(2) no
C30 C25 K1 C29 . . 29.25(14) no
C26 C25 K1 C15 . 4_556 50.6(3) no
N3 C25 K1 C15 . 4_556 -76.3(3) no
C30 C25 K1 C15 . 4_556 175.3(3) no
C26 C25 K1 C11 . 3_655 179.64(13) no
N3 C25 K1 C11 . 3_655 52.77(16) no
C30 C25 K1 C11 . 3_655 -55.67(14) no
C26 C27 K1 O2 . . -127.18(17) no
C28 C27 K1 O2 . . 106.95(16) no
C26 C27 K1 C22 . . -30.93(17) no
C28 C27 K1 C22 . . -156.79(14) no
C28 C27 K1 C26 . . -125.9(2) no
C26 C27 K1 C25 . . 31.54(13) no
C28 C27 K1 C25 . . -94.33(16) no
C26 C27 K1 Cl2 . 3_655 138.65(14) no
C28 C27 K1 Cl2 . 3_655 12.78(15) no
C26 C27 K1 C30 . . 65.11(14) no
C28 C27 K1 C30 . . -60.75(14) no
C26 C27 K1 C23 . . -17.13(15) no
C28 C27 K1 C23 . . -143.00(15) no
C26 C27 K1 C28 . . 125.9(2) no
C26 C27 K1 C29 . . 97.40(16) no
C28 C27 K1 C29 . . -28.46(14) no
C26 C27 K1 C15 . 4_556 -130.73(14) no
C28 C27 K1 C15 . 4_556 103.41(16) no
C26 C27 K1 C11 . 3_655 72.90(17) no
C28 C27 K1 C11 . 3_655 -52.97(16) no
C29 C30 K1 O2 . . 48.94(18) no
C25 C30 K1 O2 . . -76.25(16) no
C31 C30 K1 O2 . . -177.47(15) no
C29 C30 K1 C22 . . 174.14(15) no
C25 C30 K1 C22 . . 48.95(16) no
C31 C30 K1 C22 . . -52.27(17) no
C29 C30 K1 C26 . . 95.11(17) no
C25 C30 K1 C26 . . -30.08(13) no
C31 C30 K1 C26 . . -131.30(18) no
C29 C30 K1 C25 . . 125.2(2) no
C31 C30 K1 C25 . . -101.2(2) no
C29 C30 K1 Cl2 . 3_655 -50.65(15) no
C25 C30 K1 Cl2 . 3_655 -175.85(14) no
C31 C30 K1 Cl2 . 3_655 82.94(15) no
C29 C30 K1 C27 . . 61.68(16) no
C25 C30 K1 C27 . . -63.51(14) no
C31 C30 K1 C27 . . -164.73(18) no
C29 C30 K1 C23 . . 164.45(16) no
C25 C30 K1 C23 . . 39.25(14) no
C31 C30 K1 C23 . . -61.96(16) no
C29 C30 K1 C28 . . 29.18(15) no
C25 C30 K1 C28 . . -96.01(17) no
C31 C30 K1 C28 . . 162.8(2) no
C25 C30 K1 C29 . . -125.2(2) no
C31 C30 K1 C29 . . 133.6(2) no
C29 C30 K1 C15 . 4_556 -49.9(4) no
C25 C30 K1 C15 . 4_556 -175.1(3) no
C31 C30 K1 C15 . 4_556 83.7(3) no
C29 C30 K1 C11 . 3_655 -112.13(16) no
C25 C30 K1 C11 . 3_655 122.67(14) no
C31 C30 K1 C11 . 3_655 21.46(15) no
C24 C23 K1 O2 . . 34.75(16) no
C22 C23 K1 O2 . . -81.77(16) no
C24 C23 K1 C22 . . 116.5(2) no
C24 C23 K1 C26 . . -42.29(14) no
C22 C23 K1 C26 . . -158.81(16) no
C24 C23 K1 C25 . . -68.20(14) no
C22 C23 K1 C25 . . 175.28(16) no
C24 C23 K1 Cl2 . 3_655 -171.47(11) no
C22 C23 K1 Cl2 . 3_655 72.01(17) no
C24 C23 K1 C27 . . -34.86(15) no
C22 C23 K1 C27 . . -151.38(15) no
C24 C23 K1 C30 . . -84.83(15) no
C22 C23 K1 C30 . . 158.65(16) no
C24 C23 K1 C28 . . -51.62(16) no
C22 C23 K1 C28 . . -168.14(15) no
C24 C23 K1 C29 . . -77.83(16) no
C22 C23 K1 C29 . . 165.65(15) no
C24 C23 K1 C15 . 4_556 102.23(15) no
C22 C23 K1 C15 . 4_556 -14.29(16) no
C24 C23 K1 C11 . 3_655 -163.20(15) no
C22 C23 K1 C11 . 3_655 80.28(15) no
C29 C28 K1 O2 . . 168.13(17) no
C27 C28 K1 O2 . . -65.35(15) no
C29 C28 K1 C22 . . -92.16(19) no
C27 C28 K1 C22 . . 34.4(2) no
C29 C28 K1 C26 . . -96.80(16) no
C27 C28 K1 C26 . . 29.72(13) no
C29 C28 K1 C25 . . -63.31(15) no
C27 C28 K1 C25 . . 63.20(14) no
C29 C28 K1 Cl2 . 3_655 65.94(15) no
C27 C28 K1 Cl2 . 3_655 -167.55(15) no
C29 C28 K1 C27 . . -126.5(2) no
C29 C28 K1 C30 . . -29.93(13) no
C27 C28 K1 C30 . . 96.58(16) no
C29 C28 K1 C23 . . -83.74(16) no
C27 C28 K1 C23 . . 42.78(17) no
C27 C28 K1 C29 . . 126.5(2) no
C29 C28 K1 C15 . 4_556 133.13(14) no
C27 C28 K1 C15 . 4_556 -100.36(15) no
C29 C28 K1 C11 . 3_655 11.37(16) no
C27 C28 K1 C11 . 3_655 137.88(14) no
C28 C29 K1 O2 . . -11.70(16) no
C30 C29 K1 O2 . . -137.00(16) no
C28 C29 K1 C22 . . 117.26(16) no
C30 C29 K1 C22 . . -8.0(2) no
C28 C29 K1 C26 . . 62.08(15) no
C30 C29 K1 C26 . . -63.22(15) no
C28 C29 K1 C25 . . 95.04(17) no
C30 C29 K1 C25 . . -30.26(13) no
C28 C29 K1 Cl2 . 3_655 -108.81(15) no
C30 C29 K1 Cl2 . 3_655 125.89(16) no
C28 C29 K1 C27 . . 29.42(14) no
C30 C29 K1 C27 . . -95.89(17) no
C28 C29 K1 C30 . . 125.3(2) no
C28 C29 K1 C23 . . 108.22(15) no
C30 C29 K1 C23 . . -17.08(17) no
C30 C29 K1 C28 . . -125.3(2) no
C28 C29 K1 C15 . 4_556 -71.9(2) no
C30 C29 K1 C15 . 4_556 162.82(14) no
C28 C29 K1 C11 . 3_655 -169.45(15) no
C30 C29 K1 C11 . 3_655 65.24(15) no
C11 C12 N1 C1 . . 179.6(2) no
C7 C12 N1 C1 . . -1.1(2) no
C11 C12 N1 Zr1 . . -6.3(3) no
C7 C12 N1 Zr1 . . 173.07(14) no
C2 C1 N1 C12 . . -176.6(2) no
C6 C1 N1 C12 . . 0.6(2) no
C2 C1 N1 Zr1 . . 9.5(3) no
C6 C1 N1 Zr1 . . -173.27(15) no
C23 C24 N2 C13 . . 178.3(2) no
C19 C24 N2 C13 . . -1.3(2) no
C23 C24 N2 Zr1 . . -9.9(3) no
C19 C24 N2 Zr1 . . 170.49(14) no
C14 C13 N2 C24 . . -176.4(2) no
C18 C13 N2 C24 . . 2.8(2) no
C14 C13 N2 Zr1 . . 11.3(3) no
C18 C13 N2 Zr1 . . -169.45(14) no
C26 C25 N3 C36 . . 179.2(2) no
C30 C25 N3 C36 . . -0.4(2) no
K1 C25 N3 C36 . . -88.71(17) no
C26 C25 N3 Zr1 . . 10.8(3) no
C30 C25 N3 Zr1 . . -168.74(15) no
K1 C25 N3 Zr1 . . 102.97(15) no
C35 C36 N3 C25 . . -178.8(2) no
C31 C36 N3 C25 . . 0.5(2) no
C35 C36 N3 Zr1 . . -11.2(3) no
C31 C36 N3 Zr1 . . 168.01(16) no
C38 C37 O1 C40 . . -13.5(3) no
C38 C37 O1 Zr1 . . 162.5(2) no
C39 C40 O1 C37 . . -12.1(3) no
C39 C40 O1 Zr1 . . 172.23(19) no
C43 C44 O2 C41 . . -37.7(5) no
C43 C44 O2 K1 . . 133.3(4) no
C42 C41 O2 C44 . . 29.3(5) no
C42 C41 O2 K1 . . -142.4(3) no
C22 K1 O2 C44 . . 151.4(3) no
C26 K1 O2 C44 . . -110.5(3) no
C25 K1 O2 C44 . . -106.0(3) no
Cl2 K1 O2 C44 3_655 . 12.3(3) no
C27 K1 O2 C44 . . -90.6(3) no
C30 K1 O2 C44 . . -79.9(3) no
C23 K1 O2 C44 . . 177.4(3) no
C28 K1 O2 C44 . . -66.3(3) no
C29 K1 O2 C44 . . -61.4(3) no
C15 K1 O2 C44 4_556 . 86.6(3) no
C11 K1 O2 C44 3_655 . 47.4(4) no
C22 K1 O2 C41 . . -38.8(3) no
C26 K1 O2 C41 . . 59.3(3) no
C25 K1 O2 C41 . . 63.9(3) no
Cl2 K1 O2 C41 3_655 . -177.9(3) no
C27 K1 O2 C41 . . 79.3(3) no
C30 K1 O2 C41 . . 89.9(3) no
C23 K1 O2 C41 . . -12.8(3) no
C28 K1 O2 C41 . . 103.6(3) no
C29 K1 O2 C41 . . 108.4(3) no
C15 K1 O2 C41 4_556 . -103.6(3) no
C11 K1 O2 C41 3_655 . -142.8(3) no
C24 N2 Zr1 N1 . . 139.20(17) no
C13 N2 Zr1 N1 . . -50.51(17) no
C24 N2 Zr1 N3 . . -42.84(18) no
C13 N2 Zr1 N3 . . 127.45(17) no
C24 N2 Zr1 Cl1 . . -131.85(17) no
C13 N2 Zr1 Cl1 . . 38.44(16) no
C24 N2 Zr1 Cl2 . . 49.48(17) no
C13 N2 Zr1 Cl2 . . -140.24(16) no
C12 N1 Zr1 N2 . . -39.25(17) no
C1 N1 Zr1 N2 . . 133.44(18) no
C12 N1 Zr1 O1 . . 140.84(17) no
C1 N1 Zr1 O1 . . -46.47(18) no
C12 N1 Zr1 Cl1 . . -133.43(16) no
C1 N1 Zr1 Cl1 . . 39.26(17) no
C12 N1 Zr1 Cl2 . . 54.95(16) no
C1 N1 Zr1 Cl2 . . -132.36(17) no
C25 N3 Zr1 N2 . . -51.67(17) no
C36 N3 Zr1 N2 . . 142.97(19) no
C25 N3 Zr1 O1 . . 128.34(18) no
C36 N3 Zr1 O1 . . -37.02(18) no
C25 N3 Zr1 Cl1 . . 42.54(17) no
C36 N3 Zr1 Cl1 . . -122.82(18) no
C25 N3 Zr1 Cl2 . . -146.04(17) no
C36 N3 Zr1 Cl2 . . 48.60(18) no
C37 O1 Zr1 N1 . . -48.06(19) no
C40 O1 Zr1 N1 . . 127.22(19) no
C37 O1 Zr1 N3 . . 133.98(19) no
C40 O1 Zr1 N3 . . -50.74(19) no
C37 O1 Zr1 Cl1 . . -136.80(18) no
C40 O1 Zr1 Cl1 . . 38.49(18) no
C37 O1 Zr1 Cl2 . . 41.44(18) no
C40 O1 Zr1 Cl2 . . -143.27(19) no
K1 Cl2 Zr1 N2 3_645 . 82.41(6) no
K1 Cl2 Zr1 N1 3_645 . -12.16(6) no
K1 Cl2 Zr1 N3 3_645 . 175.81(6) no
K1 Cl2 Zr1 O1 3_645 . -100.54(5) no
