#------------------------------------------------------------------------------
#$Date: 2016-02-24 09:56:35 +0200 (Wed, 24 Feb 2016) $
#$Revision: 176860 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224381.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_7224381
loop_
_publ_author_name
'Mandal, Dipa'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
'Chand, Dillip Kumar'
_publ_section_title
;
 Group 4 alkoxide complexes containing [NNO]-type scaffold: synthesis,
 structural characterization and polymerization studies
;
_journal_issue                   26
_journal_name_full               'RSC Adv.'
_journal_page_first              21706
_journal_paper_doi               10.1039/C5RA26721H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C48 H68 Cl4 N8 O6 Zr2'
_chemical_formula_weight         1177.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                106.403(6)
_cell_angle_beta                 91.013(7)
_cell_angle_gamma                108.188(6)
_cell_formula_units_Z            1
_cell_length_a                   9.9338(13)
_cell_length_b                   11.1209(15)
_cell_length_c                   14.560(2)
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.8
_cell_volume                     1456.0(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_laue_measured_fraction_full 0.962
_diffrn_reflns_laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15810
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.023
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruer, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²+2.2679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4096
_reflns_number_total             4933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra26721h2.cif
_cod_data_source_block           DMNZR
_cod_original_cell_volume        1456.0(4)
_cod_database_code               7224381
_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   0.866
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.8490(5) 0.9201(4) 0.7101(3) 0.0375(9) Uani 1 1 d . . . . .
C2 C 0.7955(5) 1.0007(4) 0.6718(3) 0.0447(10) Uani 1 1 d . . . . .
C3 C 0.7820(6) 0.9743(5) 0.5728(4) 0.0572(13) Uani 1 1 d . . . . .
H3 H 0.7481 1.0285 0.5472 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8163(6) 0.8710(6) 0.5090(3) 0.0601(14) Uani 1 1 d . . . . .
C5 C 0.8646(6) 0.7910(5) 0.5470(3) 0.0563(13) Uani 1 1 d . . . . .
H5 H 0.8870 0.7208 0.5060 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8812(5) 0.8129(4) 0.6468(3) 0.0438(10) Uani 1 1 d . . . . .
C7 C 0.9368(6) 0.7252(5) 0.6799(3) 0.0497(12) Uani 1 1 d . . . . .
H7 H 0.9608 0.6617 0.6327 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7589(6) 1.1195(5) 0.7378(4) 0.0535(12) Uani 1 1 d . . . . .
C9 C 0.6516(7) 1.0726(7) 0.8047(5) 0.0827(19) Uani 1 1 d . . . . .
H9A H 0.6937 1.0378 0.8465 0.124 Uiso 1 1 calc R U . . .
H9B H 0.5679 1.0045 0.7670 0.124 Uiso 1 1 calc R U . . .
H9C H 0.6257 1.1462 0.8427 0.124 Uiso 1 1 calc R U . . .
C10 C 0.6933(11) 1.1862(8) 0.6792(5) 0.117(3) Uani 1 1 d . . . . .
H10A H 0.6739 1.2604 0.7222 0.176 Uiso 1 1 calc R U . . .
H10B H 0.6060 1.1235 0.6423 0.176 Uiso 1 1 calc R U . . .
H10C H 0.7589 1.2165 0.6364 0.176 Uiso 1 1 calc R U . . .
C11 C 0.8931(7) 1.2212(6) 0.7974(5) 0.0773(18) Uani 1 1 d . . . . .
H11A H 0.9591 1.2537 0.7556 0.116 Uiso 1 1 calc R U . . .
H11B H 0.9355 1.1810 0.8349 0.116 Uiso 1 1 calc R U . . .
H11C H 0.8701 1.2937 0.8398 0.116 Uiso 1 1 calc R U . . .
C12 C 0.7979(9) 0.8480(7) 0.4009(4) 0.088(2) Uani 1 1 d . . . . .
H12A H 0.8663 0.9199 0.3853 0.131 Uiso 1 1 calc R U . . .
H12B H 0.7032 0.8437 0.3813 0.131 Uiso 1 1 calc R U . . .
H12C H 0.8124 0.7660 0.3678 0.131 Uiso 1 1 calc R U . . .
C13 C 1.0176(5) 0.6338(4) 0.7869(3) 0.0445(11) Uani 1 1 d . . . . .
C14 C 1.0381(5) 0.6434(4) 0.8825(3) 0.0429(10) Uani 1 1 d . . . . .
C15 C 1.0545(7) 0.5413(5) 0.7127(4) 0.0623(15) Uani 1 1 d . . . . .
C16 C 1.1054(6) 0.5590(5) 0.9101(4) 0.0553(12) Uani 1 1 d . . . . .
C17 C 0.7823(6) 0.9798(6) 1.1081(4) 0.0575(13) Uani 1 1 d . . . . .
H17 H 0.8245 1.0541 1.1667 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6647(7) 1.0087(8) 1.0653(6) 0.088(2) Uani 1 1 d . . . . .
H18A H 0.7020 1.0905 1.0500 0.132 Uiso 1 1 calc R U . . .
H18B H 0.5964 1.0165 1.1105 0.132 Uiso 1 1 calc R U . . .
H18C H 0.6192 0.9378 1.0076 0.132 Uiso 1 1 calc R U . . .
C19 C 0.7393(7) 0.8576(7) 1.1384(5) 0.084(2) Uani 1 1 d . . . . .
H19A H 0.6964 0.7816 1.0832 0.127 Uiso 1 1 calc R U . . .
H19B H 0.6719 0.8636 1.1845 0.127 Uiso 1 1 calc R U . . .
H19C H 0.8219 0.8485 1.1672 0.127 Uiso 1 1 calc R U . . .
C20 C 0.5683(7) 0.6433(7) 0.8739(6) 0.0852(19) Uani 1 1 d . . . . .
H20 H 0.5220 0.6651 0.9323 0.102 Uiso 1 1 calc R U . . .
C21 C 0.4809(9) 0.6530(10) 0.7956(7) 0.128(3) Uani 1 1 d . . . . .
H21A H 0.4684 0.7385 0.8138 0.192 Uiso 1 1 calc R U . . .
H21B H 0.3894 0.5848 0.7838 0.192 Uiso 1 1 calc R U . . .
H21C H 0.5277 0.6421 0.7382 0.192 Uiso 1 1 calc R U . . .
C22 C 0.5825(11) 0.5125(7) 0.8637(9) 0.145(4) Uani 1 1 d . . . . .
H22A H 0.6210 0.4837 0.8046 0.217 Uiso 1 1 calc R U . . .
H22B H 0.4904 0.4495 0.8628 0.217 Uiso 1 1 calc R U . . .
H22C H 0.6452 0.5189 0.9171 0.217 Uiso 1 1 calc R U . . .
N1 N 1.0008(5) 0.7324(4) 0.9492(3) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.9569(4) 0.7251(3) 0.7683(3) 0.0409(8) Uani 1 1 d . . . . .
N3 N 1.1607(6) 0.4964(6) 0.9354(4) 0.0847(16) Uani 1 1 d . . . . .
N4 N 1.0823(8) 0.4679(6) 0.6504(4) 0.105(2) Uani 1 1 d . . . . .
O1 O 0.8718(3) 0.9430(3) 0.8052(2) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.8932(3) 0.9798(3) 1.0453(2) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.7068(3) 0.7409(3) 0.8918(2) 0.0543(8) Uani 1 1 d . . . . .
Zr1 Zr 0.89572(4) 0.85922(4) 0.90664(3) 0.03530(17) Uani 1 1 d . . . . .
C23 C 0.2999(18) 0.684(2) 0.5476(14) 0.151(5) Uani 0.585(12) 1 d D U P A 1
H23A H 0.2718 0.6023 0.5653 0.181 Uiso 0.585(12) 1 calc R U P A 1
H23B H 0.2389 0.6715 0.4906 0.181 Uiso 0.585(12) 1 calc R U P A 1
C24 C 0.4531(16) 0.7243(16) 0.5317(11) 0.132(4) Uani 0.585(12) 1 d D U P A 1
H24A H 0.5152 0.7320 0.5867 0.159 Uiso 0.585(12) 1 calc R U P A 1
H24B H 0.4832 0.8062 0.5148 0.159 Uiso 0.585(12) 1 calc R U P A 1
Cl1 Cl 0.2939(6) 0.8254(6) 0.6476(5) 0.122(2) Uani 0.585(12) 1 d D U P A 1
Cl2 Cl 0.4414(15) 0.5819(13) 0.4311(9) 0.227(5) Uani 0.585(12) 1 d D U P A 1
C23' C 0.356(3) 0.689(3) 0.5677(14) 0.171(6) Uani 0.415(12) 1 d D U P A 2
H23C H 0.4521 0.7126 0.5492 0.205 Uiso 0.415(12) 1 calc R U P A 2
H23D H 0.3510 0.6445 0.6169 0.205 Uiso 0.415(12) 1 calc R U P A 2
C24' C 0.232(2) 0.6018(15) 0.4735(12) 0.141(5) Uani 0.415(12) 1 d D U P A 2
H24C H 0.1936 0.6559 0.4459 0.169 Uiso 0.415(12) 1 calc R U P A 2
H24D H 0.1558 0.5297 0.4849 0.169 Uiso 0.415(12) 1 calc R U P A 2
Cl1' Cl 0.2931(17) 0.8217(15) 0.6003(11) 0.197(5) Uani 0.415(12) 1 d D U P A 2
Cl2' Cl 0.3689(16) 0.5505(11) 0.4101(7) 0.159(4) Uani 0.415(12) 1 d D U P A 2
H1 H 1.007(5) 0.722(5) 1.001(4) 0.050(14) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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 C1 C2 121.5(4) . .
O1 C1 C6 119.0(4) . .
C2 C1 C6 119.4(4) . .
C3 C2 C1 117.8(4) . .
C3 C2 C8 120.7(4) . .
C1 C2 C8 121.5(4) . .
C2 C3 C4 123.9(4) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C5 C4 C3 117.7(4) . .
C5 C4 C12 121.5(5) . .
C3 C4 C12 120.7(5) . .
C4 C5 C6 121.2(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.9(4) . .
C5 C6 C7 116.9(4) . .
C1 C6 C7 123.1(4) . .
N2 C7 C6 127.2(4) . .
N2 C7 H7 116.4 . .
C6 C7 H7 116.4 . .
C11 C8 C9 109.3(5) . .
C11 C8 C10 108.4(5) . .
C9 C8 C10 107.9(5) . .
C11 C8 C2 109.4(4) . .
C9 C8 C2 110.2(4) . .
C10 C8 C2 111.6(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C12 H12A 109.5 . .
C4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C15 123.1(4) . .
C14 C13 N2 114.7(4) . .
C15 C13 N2 122.2(4) . .
N1 C14 C13 120.3(4) . .
N1 C14 C16 120.3(4) . .
C13 C14 C16 119.4(4) . .
N4 C15 C13 177.6(6) . .
N3 C16 C14 177.2(6) . .
O2 C17 C18 110.6(4) . .
O2 C17 C19 111.1(4) . .
C18 C17 C19 115.4(5) . .
O2 C17 H17 106.4 . .
C18 C17 H17 106.4 . .
C19 C17 H17 106.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 C21 111.1(6) . .
O3 C20 C22 109.3(6) . .
C21 C20 C22 116.8(8) . .
O3 C20 H20 106.4 . .
C21 C20 H20 106.4 . .
C22 C20 H20 106.4 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C14 N1 Zr1 120.1(3) . .
C14 N1 H1 112(4) . .
Zr1 N1 H1 127(4) . .
C7 N2 C13 118.9(4) . .
C7 N2 Zr1 126.9(3) . .
C13 N2 Zr1 114.1(3) . .
C1 O1 Zr1 143.6(3) . .
C17 O2 Zr1 132.2(3) . .
C17 O2 Zr1 118.5(3) . 2_777
Zr1 O2 Zr1 109.22(11) . 2_777
C20 O3 Zr1 174.8(4) . .
O3 Zr1 O1 98.41(14) . .
O3 Zr1 O2 96.98(13) . .
O1 Zr1 O2 112.24(11) . .
O3 Zr1 N1 96.42(16) . .
O1 Zr1 N1 144.85(14) . .
O2 Zr1 N1 97.26(13) . .
O3 Zr1 O2 167.75(12) . 2_777
O1 Zr1 O2 86.41(12) . 2_777
O2 Zr1 O2 70.78(11) . 2_777
N1 Zr1 O2 85.72(14) . 2_777
O3 Zr1 N2 93.47(14) . .
O1 Zr1 N2 76.91(11) . .
O2 Zr1 N2 164.79(12) . .
N1 Zr1 N2 70.52(14) . .
O2 Zr1 N2 98.60(12) 2_777 .
O3 Zr1 Zr1 133.71(11) . 2_777
O1 Zr1 Zr1 100.65(9) . 2_777
O2 Zr1 Zr1 36.74(8) . 2_777
N1 Zr1 Zr1 91.59(11) . 2_777
O2 Zr1 Zr1 34.04(7) 2_777 2_777
N2 Zr1 Zr1 131.82(10) . 2_777
C24 C23 Cl1 102.2(11) . .
C24 C23 H23A 111.3 . .
Cl1 C23 H23A 111.3 . .
C24 C23 H23B 111.3 . .
Cl1 C23 H23B 111.3 . .
H23A C23 H23B 109.2 . .
C23 C24 Cl2 97.2(10) . .
C23 C24 H24A 112.3 . .
Cl2 C24 H24A 112.3 . .
C23 C24 H24B 112.3 . .
Cl2 C24 H24B 112.3 . .
H24A C24 H24B 109.9 . .
C24' C23' Cl1' 94.5(12) . .
C24' C23' H23C 112.8 . .
Cl1' C23' H23C 112.8 . .
C24' C23' H23D 112.8 . .
Cl1' C23' H23D 112.8 . .
H23C C23' H23D 110.3 . .
C23' C24' Cl2' 87.4(10) . .
C23' C24' H24C 114.1 . .
Cl2' C24' H24C 114.1 . .
C23' C24' H24D 114.1 . .
Cl2' C24' H24D 114.1 . .
H24C C24' H24D 111.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.337(5) .
C1 C2 1.401(6) .
C1 C6 1.415(6) .
C2 C3 1.382(7) .
C2 C8 1.548(6) .
C3 C4 1.398(7) .
C3 H3 0.9300 .
C4 C5 1.365(7) .
C4 C12 1.520(7) .
C5 C6 1.402(6) .
C5 H5 0.9300 .
C6 C7 1.442(6) .
C7 N2 1.299(6) .
C7 H7 0.9300 .
C8 C11 1.508(9) .
C8 C9 1.528(8) .
C8 C10 1.530(7) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.372(6) .
C13 C15 1.407(7) .
C13 N2 1.414(5) .
C14 N1 1.326(6) .
C14 C16 1.444(6) .
C15 N4 1.139(7) .
C16 N3 1.140(6) .
C17 O2 1.444(5) .
C17 C18 1.475(8) .
C17 C19 1.486(8) .
C17 H17 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O3 1.426(7) .
C20 C21 1.468(10) .
C20 C22 1.471(10) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 Zr1 2.203(4) .
N1 H1 0.80(5) .
N2 Zr1 2.359(3) .
O1 Zr1 2.003(3) .
O2 Zr1 2.090(3) .
O2 Zr1 2.233(3) 2_777
O3 Zr1 1.893(3) .
Zr1 O2 2.233(3) 2_777
Zr1 Zr1 3.5257(9) 2_777
C23 C24 1.488(16) .
C23 Cl1 1.837(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 Cl2 1.798(14) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C23' C24' 1.671(18) .
C23' Cl1' 1.732(18) .
C23' H23C 0.9700 .
C23' H23D 0.9700 .
C24' Cl2' 1.808(17) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
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
C17 H17 N2 0.98 2.63 3.452(7) 141.4 2_777
C23 H23A N4 0.97 2.59 3.40(2) 142.1 1_455
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_4
O1 C1 C2 C3 176.7(4) .
C6 C1 C2 C3 -2.6(7) .
O1 C1 C2 C8 -0.6(7) .
C6 C1 C2 C8 -179.8(4) .
C1 C2 C3 C4 1.1(8) .
C8 C2 C3 C4 178.4(5) .
C2 C3 C4 C5 0.7(9) .
C2 C3 C4 C12 179.7(6) .
C3 C4 C5 C6 -0.9(9) .
C12 C4 C5 C6 -179.9(6) .
C4 C5 C6 C1 -0.6(8) .
C4 C5 C6 C7 -178.3(5) .
O1 C1 C6 C5 -176.9(4) .
C2 C1 C6 C5 2.4(7) .
O1 C1 C6 C7 0.7(7) .
C2 C1 C6 C7 179.9(5) .
C5 C6 C7 N2 -178.0(5) .
C1 C6 C7 N2 4.4(8) .
C3 C2 C8 C11 -113.4(5) .
C1 C2 C8 C11 63.8(6) .
C3 C2 C8 C9 126.4(6) .
C1 C2 C8 C9 -56.4(6) .
C3 C2 C8 C10 6.6(8) .
C1 C2 C8 C10 -176.3(6) .
C15 C13 C14 N1 -179.8(5) .
N2 C13 C14 N1 0.6(7) .
C15 C13 C14 C16 2.4(8) .
N2 C13 C14 C16 -177.2(4) .
C13 C14 N1 Zr1 3.0(6) .
C16 C14 N1 Zr1 -179.2(3) .
C6 C7 N2 C13 -177.8(5) .
C6 C7 N2 Zr1 4.4(7) .
C14 C13 N2 C7 178.4(4) .
C15 C13 N2 C7 -1.2(7) .
C14 C13 N2 Zr1 -3.5(5) .
C15 C13 N2 Zr1 176.9(4) .
C2 C1 O1 Zr1 159.3(4) .
C6 C1 O1 Zr1 -21.5(7) .
C18 C17 O2 Zr1 -63.8(6) .
C19 C17 O2 Zr1 65.8(6) .
C18 C17 O2 Zr1 112.2(5) 2_777
C19 C17 O2 Zr1 -118.2(4) 2_777
Cl1 C23 C24 Cl2 -178.0(12) .
Cl1' C23' C24' Cl2' 141.7(16) .
