#------------------------------------------------------------------------------
#$Date: 2016-04-05 22:05:03 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181771 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055245.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_7055245
loop_
_publ_author_name
'Ji, Xiangdong'
'Yao, Wei'
'Luo, Xuyang'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Synthesis of Ti, Zr, and Hf complexes with a new tetra-azane ligand by
 one-pot HCl-elimination and their properties as catalysts for production
 of UHMWPE
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2071
_journal_paper_doi               10.1039/C5NJ02151K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C44.5 H49 Cl3 N4 Zr'
_chemical_formula_weight         837.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.183(2)
_cell_angle_beta                 103.090(2)
_cell_angle_gamma                104.971(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8808(13)
_cell_length_b                   11.2260(13)
_cell_length_c                   19.417(2)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.22
_cell_volume                     2160.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0430
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11353
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                5494
_reflns_number_total             8262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02151k2.cif
_cod_data_source_block           Complex_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055242--7055246.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.50 H49 Cl3 N4 Zr'
_cod_database_code               7055245
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8358(7) 0.9723(7) 0.8342(4) 0.0322(16) Uani 1 1 d .
C2 C 0.9545(8) 1.0548(8) 0.8842(4) 0.0414(19) Uani 1 1 d .
H2 H 0.9520 1.1216 0.9209 0.050 Uiso 1 1 calc R
C3 C 1.0753(8) 1.0397(8) 0.8804(5) 0.048(2) Uani 1 1 d .
H3 H 1.1555 1.0959 0.9144 0.058 Uiso 1 1 calc R
C4 C 1.0786(7) 0.9427(8) 0.8272(4) 0.044(2) Uani 1 1 d .
H4 H 1.1612 0.9304 0.8256 0.053 Uiso 1 1 calc R
C5 C 0.9638(7) 0.8635(8) 0.7764(4) 0.0373(18) Uani 1 1 d .
H5 H 0.9676 0.7956 0.7409 0.045 Uiso 1 1 calc R
C6 C 0.8417(7) 0.8815(7) 0.7762(4) 0.0290(15) Uani 1 1 d .
C7 C 0.7106(6) 0.7242(6) 0.6625(4) 0.0236(14) Uani 1 1 d .
C8 C 0.7938(7) 0.7547(7) 0.6188(4) 0.0302(16) Uani 1 1 d .
H8 H 0.8550 0.8380 0.6310 0.036 Uiso 1 1 calc R
C9 C 0.7891(8) 0.6661(8) 0.5582(4) 0.0400(19) Uani 1 1 d .
H9 H 0.8461 0.6892 0.5290 0.048 Uiso 1 1 calc R
C10 C 0.7016(8) 0.5438(8) 0.5399(4) 0.042(2) Uani 1 1 d .
H10 H 0.6994 0.4823 0.4988 0.051 Uiso 1 1 calc R
C11 C 0.6177(7) 0.5122(7) 0.5820(4) 0.0358(18) Uani 1 1 d .
H11 H 0.5577 0.4282 0.5691 0.043 Uiso 1 1 calc R
C12 C 0.6182(7) 0.6004(6) 0.6432(4) 0.0291(15) Uani 1 1 d .
C13 C 0.5311(7) 0.5582(6) 0.6855(4) 0.0301(16) Uani 1 1 d .
H13 H 0.4961 0.4689 0.6792 0.036 Uiso 1 1 calc R
C14 C 0.6831(7) 1.0568(7) 0.8881(4) 0.0311(16) Uani 1 1 d .
C15 C 0.7370(9) 1.0641(8) 0.9615(4) 0.047(2) Uani 1 1 d .
H15 H 0.7942 1.0156 0.9748 0.056 Uiso 1 1 calc R
C16 C 0.7087(9) 1.1400(9) 1.0144(4) 0.054(2) Uani 1 1 d .
H16 H 0.7471 1.1446 1.0642 0.064 Uiso 1 1 calc R
C17 C 0.6245(10) 1.2110(9) 0.9967(5) 0.062(3) Uani 1 1 d .
H17 H 0.6027 1.2609 1.0342 0.074 Uiso 1 1 calc R
C18 C 0.5736(9) 1.2091(8) 0.9260(4) 0.043(2) Uani 1 1 d .
H18 H 0.5198 1.2613 0.9143 0.052 Uiso 1 1 calc R
C19 C 0.5994(7) 1.1312(6) 0.8700(4) 0.0290(15) Uani 1 1 d .
C20 C 0.5492(7) 1.1373(7) 0.7956(4) 0.0326(17) Uani 1 1 d .
H20 H 0.5259 1.2113 0.7892 0.039 Uiso 1 1 calc R
C21 C 0.4244(7) 0.5660(6) 0.7764(4) 0.0300(16) Uani 1 1 d .
C22 C 0.2853(8) 0.5204(7) 0.7542(4) 0.0352(17) Uani 1 1 d .
C23 C 0.2264(9) 0.4566(7) 0.7992(5) 0.048(2) Uani 1 1 d .
H23 H 0.1324 0.4226 0.7854 0.058 Uiso 1 1 calc R
C24 C 0.2981(10) 0.4407(8) 0.8624(5) 0.056(2) Uani 1 1 d .
H24 H 0.2542 0.3950 0.8913 0.067 Uiso 1 1 calc R
C25 C 0.4347(10) 0.4913(7) 0.8841(4) 0.046(2) Uani 1 1 d .
H25 H 0.4840 0.4806 0.9284 0.055 Uiso 1 1 calc R
C26 C 0.5015(8) 0.5574(7) 0.8428(4) 0.0382(18) Uani 1 1 d .
C27 C 0.2035(7) 0.5390(7) 0.6857(4) 0.0380(18) Uani 1 1 d .
H27 H 0.2637 0.6063 0.6704 0.046 Uiso 1 1 calc R
C28 C 0.1529(10) 0.4177(9) 0.6222(5) 0.061(3) Uani 1 1 d .
H28A H 0.2283 0.3904 0.6144 0.091 Uiso 1 1 calc R
H28B H 0.1072 0.4360 0.5776 0.091 Uiso 1 1 calc R
H28C H 0.0911 0.3498 0.6344 0.091 Uiso 1 1 calc R
C29 C 0.0892(9) 0.5863(9) 0.6967(6) 0.065(3) Uani 1 1 d .
H29A H 0.0200 0.5173 0.7032 0.098 Uiso 1 1 calc R
H29B H 0.0525 0.6145 0.6538 0.098 Uiso 1 1 calc R
H29C H 0.1212 0.6578 0.7401 0.098 Uiso 1 1 calc R
C30 C 0.6498(9) 0.6182(8) 0.8675(4) 0.048(2) Uani 1 1 d .
H30 H 0.6708 0.6836 0.8394 0.057 Uiso 1 1 calc R
C31 C 0.6996(11) 0.6877(11) 0.9476(5) 0.083(4) Uani 1 1 d .
H31A H 0.6485 0.7455 0.9576 0.124 Uiso 1 1 calc R
H31B H 0.7937 0.7368 0.9597 0.124 Uiso 1 1 calc R
H31C H 0.6890 0.6258 0.9773 0.124 Uiso 1 1 calc R
C32 C 0.7219(11) 0.5240(11) 0.8499(7) 0.088(4) Uani 1 1 d .
H32A H 0.7068 0.4601 0.8782 0.132 Uiso 1 1 calc R
H32B H 0.8172 0.5687 0.8625 0.132 Uiso 1 1 calc R
H32C H 0.6884 0.4818 0.7977 0.132 Uiso 1 1 calc R
C33 C 0.4971(7) 1.0928(6) 0.6700(4) 0.0276(15) Uani 1 1 d .
C34 C 0.3651(7) 1.0861(6) 0.6390(4) 0.0322(16) Uani 1 1 d .
C35 C 0.3376(8) 1.1258(7) 0.5746(4) 0.0368(18) Uani 1 1 d .
H35 H 0.2501 1.1261 0.5533 0.044 Uiso 1 1 calc R
C36 C 0.4369(7) 1.1655(7) 0.5407(4) 0.0381(18) Uani 1 1 d .
H36 H 0.4160 1.1901 0.4962 0.046 Uiso 1 1 calc R
C37 C 0.5648(7) 1.1685(7) 0.5724(4) 0.0351(17) Uani 1 1 d .
H37 H 0.6317 1.1962 0.5495 0.042 Uiso 1 1 calc R
C38 C 0.5983(7) 1.1323(6) 0.6369(4) 0.0284(15) Uani 1 1 d .
C39 C 0.2565(7) 1.0325(8) 0.6709(5) 0.0401(19) Uani 1 1 d .
H39 H 0.2938 0.9935 0.7100 0.048 Uiso 1 1 calc R
C40 C 0.2083(9) 1.1365(9) 0.7061(6) 0.061(3) Uani 1 1 d .
H40A H 0.2826 1.2000 0.7446 0.092 Uiso 1 1 calc R
H40B H 0.1386 1.0992 0.7274 0.092 Uiso 1 1 calc R
H40C H 0.1726 1.1773 0.6691 0.092 Uiso 1 1 calc R
C41 C 0.1402(8) 0.9282(9) 0.6142(6) 0.066(3) Uani 1 1 d .
H41A H 0.0886 0.9670 0.5819 0.099 Uiso 1 1 calc R
H41B H 0.0831 0.8803 0.6389 0.099 Uiso 1 1 calc R
H41C H 0.1740 0.8705 0.5852 0.099 Uiso 1 1 calc R
C42 C 0.7388(7) 1.1339(7) 0.6711(4) 0.0376(18) Uani 1 1 d .
H42 H 0.7318 1.0619 0.6952 0.045 Uiso 1 1 calc R
C43 C 0.8157(8) 1.1128(9) 0.6158(5) 0.057(2) Uani 1 1 d .
H43A H 0.7638 1.0353 0.5773 0.085 Uiso 1 1 calc R
H43B H 0.9007 1.1036 0.6405 0.085 Uiso 1 1 calc R
H43C H 0.8322 1.1859 0.5943 0.085 Uiso 1 1 calc R
C44 C 0.8179(8) 1.2544(9) 0.7297(6) 0.065(3) Uani 1 1 d .
H44A H 0.8286 1.3274 0.7078 0.098 Uiso 1 1 calc R
H44B H 0.9054 1.2485 0.7525 0.098 Uiso 1 1 calc R
H44C H 0.7709 1.2656 0.7667 0.098 Uiso 1 1 calc R
Cl1 Cl 0.39222(19) 0.83967(17) 0.81669(11) 0.0391(5) Uani 1 1 d .
Cl2 Cl 0.42776(17) 0.79217(16) 0.61199(9) 0.0319(4) Uani 1 1 d .
N1 N 0.7055(6) 0.9749(5) 0.8317(3) 0.0297(13) Uani 1 1 d .
N2 N 0.7166(5) 0.8146(5) 0.7256(3) 0.0262(12) Uani 1 1 d .
N3 N 0.4960(5) 0.6316(5) 0.7317(3) 0.0246(12) Uani 1 1 d .
N4 N 0.5329(5) 1.0545(5) 0.7380(3) 0.0256(12) Uani 1 1 d .
Zr1 Zr 0.54295(6) 0.85123(6) 0.74193(3) 0.0214(2) Uani 1 1 d .
Cl3 Cl -0.0069(6) 0.4051(6) 0.9388(3) 0.183(2) Uiso 1 1 d D
C45 C 0.071(3) 0.5692(18) 0.9793(16) 0.120(10) Uiso 0.50 1 d PD
H45A H 0.0451 0.6211 0.9458 0.144 Uiso 0.50 1 calc PR
H45B H 0.1690 0.5901 0.9941 0.144 Uiso 0.50 1 calc PR
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'
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
C2 C1 C6 119.1(7) . .
C2 C1 N1 126.9(7) . .
C6 C1 N1 113.9(6) . .
C3 C2 C1 120.5(7) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.6(8) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 120.7(7) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.9(7) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 118.7(6) . .
C5 C6 N2 128.1(6) . .
C1 C6 N2 113.2(6) . .
C8 C7 C12 118.9(6) . .
C8 C7 N2 121.5(6) . .
C12 C7 N2 119.6(6) . .
C9 C8 C7 121.4(7) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 120.2(7) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.3(7) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 122.0(7) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C7 118.2(7) . .
C11 C12 C13 118.3(6) . .
C7 C12 C13 123.3(6) . .
N3 C13 C12 125.6(6) . .
N3 C13 H13 117.2 . .
C12 C13 H13 117.2 . .
C15 C14 N1 122.2(6) . .
C15 C14 C19 118.5(6) . .
N1 C14 C19 119.2(6) . .
C16 C15 C14 120.6(8) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.0(8) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 119.9(8) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 120.8(7) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C18 C19 C14 119.1(6) . .
C18 C19 C20 119.0(6) . .
C14 C19 C20 121.7(6) . .
N4 C20 C19 127.0(6) . .
N4 C20 H20 116.5 . .
C19 C20 H20 116.5 . .
C22 C21 C26 122.9(7) . .
C22 C21 N3 120.3(6) . .
C26 C21 N3 116.7(6) . .
C23 C22 C21 116.1(8) . .
C23 C22 C27 121.5(7) . .
C21 C22 C27 122.4(7) . .
C24 C23 C22 122.7(8) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C24 C25 119.6(8) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 C26 121.5(8) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C21 116.9(8) . .
C25 C26 C30 122.0(8) . .
C21 C26 C30 121.1(7) . .
C22 C27 C29 113.5(7) . .
C22 C27 C28 112.0(6) . .
C29 C27 C28 110.4(7) . .
C22 C27 H27 106.8 . .
C29 C27 H27 106.8 . .
C28 C27 H27 106.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 C32 112.0(7) . .
C26 C30 C31 112.0(8) . .
C32 C30 C31 111.5(8) . .
C26 C30 H30 107.0 . .
C32 C30 H30 107.0 . .
C31 C30 H30 107.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 122.6(6) . .
C34 C33 N4 119.8(6) . .
C38 C33 N4 117.6(6) . .
C35 C34 C33 117.0(7) . .
C35 C34 C39 121.0(7) . .
C33 C34 C39 121.9(7) . .
C34 C35 C36 121.4(7) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C37 C36 C35 119.5(7) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 121.6(7) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
C37 C38 C33 117.8(6) . .
C37 C38 C42 121.4(7) . .
C33 C38 C42 120.7(6) . .
C34 C39 C40 111.1(7) . .
C34 C39 C41 112.0(7) . .
C40 C39 C41 110.1(7) . .
C34 C39 H39 107.8 . .
C40 C39 H39 107.8 . .
C41 C39 H39 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C44 C42 C38 112.4(7) . .
C44 C42 C43 109.4(7) . .
C38 C42 C43 113.7(7) . .
C44 C42 H42 107.0 . .
C38 C42 H42 107.0 . .
C43 C42 H42 107.0 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C14 N1 C1 120.4(6) . .
C14 N1 Zr1 120.5(5) . .
C1 N1 Zr1 119.1(4) . .
C6 N2 C7 118.4(5) . .
C6 N2 Zr1 120.7(4) . .
C7 N2 Zr1 120.9(4) . .
C13 N3 C21 114.5(5) . .
C13 N3 Zr1 122.6(5) . .
C21 N3 Zr1 123.0(4) . .
C20 N4 C33 115.3(5) . .
C20 N4 Zr1 121.3(4) . .
C33 N4 Zr1 123.3(4) . .
N2 Zr1 N1 73.1(2) . .
N2 Zr1 N4 115.3(2) . .
N1 Zr1 N4 75.7(2) . .
N2 Zr1 N3 76.5(2) . .
N1 Zr1 N3 116.92(19) . .
N4 Zr1 N3 165.67(18) . .
N2 Zr1 Cl1 146.39(16) . .
N1 Zr1 Cl1 91.69(17) . .
N4 Zr1 Cl1 88.40(14) . .
N3 Zr1 Cl1 84.63(14) . .
N2 Zr1 Cl2 93.75(16) . .
N1 Zr1 Cl2 148.85(17) . .
N4 Zr1 Cl2 85.33(14) . .
N3 Zr1 Cl2 85.80(14) . .
Cl1 Zr1 Cl2 112.55(7) . .
C45 Cl3 C45 77.5(14) . 2_567
Cl3 C45 Cl3 102.5(14) . 2_567
Cl3 C45 H45A 111.3 . .
Cl3 C45 H45A 111.3 2_567 .
Cl3 C45 H45B 111.3 . .
Cl3 C45 H45B 111.3 2_567 .
H45A C45 H45B 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.401(10) .
C1 C6 1.404(9) .
C1 N1 1.417(9) .
C2 C3 1.384(11) .
C2 H2 0.9500 .
C3 C4 1.377(11) .
C3 H3 0.9500 .
C4 C5 1.371(10) .
C4 H4 0.9500 .
C5 C6 1.394(9) .
C5 H5 0.9500 .
C6 N2 1.410(8) .
C7 C8 1.395(9) .
C7 C12 1.417(9) .
C7 N2 1.423(8) .
C8 C9 1.382(10) .
C8 H8 0.9500 .
C9 C10 1.385(11) .
C9 H9 0.9500 .
C10 C11 1.379(11) .
C10 H10 0.9500 .
C11 C12 1.404(9) .
C11 H11 0.9500 .
C12 C13 1.434(10) .
C13 N3 1.299(8) .
C13 H13 0.9500 .
C14 C15 1.391(10) .
C14 N1 1.409(8) .
C14 C19 1.416(10) .
C15 C16 1.359(10) .
C15 H15 0.9500 .
C16 C17 1.386(12) .
C16 H16 0.9500 .
C17 C18 1.353(12) .
C17 H17 0.9500 .
C18 C19 1.398(10) .
C18 H18 0.9500 .
C19 C20 1.444(9) .
C20 N4 1.265(8) .
C20 H20 0.9500 .
C21 C22 1.402(10) .
C21 C26 1.404(10) .
C21 N3 1.461(9) .
C22 C23 1.387(10) .
C22 C27 1.504(11) .
C23 C24 1.366(12) .
C23 H23 0.9500 .
C24 C25 1.380(12) .
C24 H24 0.9500 .
C25 C26 1.386(11) .
C25 H25 0.9500 .
C26 C30 1.505(11) .
C27 C29 1.515(11) .
C27 C28 1.545(12) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.507(12) .
C30 C31 1.513(12) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.402(10) .
C33 C38 1.411(9) .
C33 N4 1.462(8) .
C34 C35 1.396(10) .
C34 C39 1.496(10) .
C35 C36 1.407(11) .
C35 H35 0.9500 .
C36 C37 1.377(10) .
C36 H36 0.9500 .
C37 C38 1.384(10) .
C37 H37 0.9500 .
C38 C42 1.516(10) .
C39 C40 1.517(11) .
C39 C41 1.528(11) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C44 1.508(11) .
C42 C43 1.525(11) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
Cl1 Zr1 2.4184(18) .
Cl2 Zr1 2.4338(19) .
N1 Zr1 2.138(6) .
N2 Zr1 2.113(5) .
N3 Zr1 2.348(5) .
N4 Zr1 2.327(5) .
Cl3 C45 1.763(17) .
Cl3 C45 1.88(3) 2_567
C45 Cl3 1.88(3) 2_567
C45 H45A 0.9900 .
C45 H45B 0.9900 .
