#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055246.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_7055246
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            'C47.5 H53 Cl2 Hf N4'
_chemical_formula_weight         929.33
_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                98.0360(10)
_cell_angle_beta                 104.9630(10)
_cell_angle_gamma                105.1930(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9945(7)
_cell_length_b                   11.1586(7)
_cell_length_c                   19.4967(13)
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.49
_cell_volume                     2174.1(2)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11180
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.6785
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+2.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                7519
_reflns_number_total             8296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02151k2.cif
_cod_data_source_block           Complex_1c
_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        'C47.50 H53 Cl2 Hf N4'
_cod_database_code               7055246
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 0.8230(5) 0.8712(5) 0.7792(3) 0.0377(11) Uani 1 1 d .
C2 C 0.9491(5) 0.8636(6) 0.7818(3) 0.0508(13) Uani 1 1 d .
H2 H 0.9584 0.8020 0.7462 0.061 Uiso 1 1 calc R
C3 C 1.0616(6) 0.9462(7) 0.8363(4) 0.0697(19) Uani 1 1 d .
H3 H 1.1468 0.9399 0.8380 0.084 Uiso 1 1 calc R
C4 C 1.0490(6) 1.0369(7) 0.8877(4) 0.0703(19) Uani 1 1 d .
H4 H 1.1262 1.0964 0.9225 0.084 Uiso 1 1 calc R
C5 C 0.9259(6) 1.0420(6) 0.8890(3) 0.0586(16) Uani 1 1 d .
H5 H 0.9186 1.1034 0.9254 0.070 Uiso 1 1 calc R
C6 C 0.8103(5) 0.9562(5) 0.8363(3) 0.0413(12) Uani 1 1 d .
C7 C 0.6511(5) 1.0265(5) 0.8841(3) 0.0412(11) Uani 1 1 d .
C8 C 0.7003(7) 1.0288(6) 0.9588(3) 0.0608(17) Uani 1 1 d .
H8 H 0.7573 0.9803 0.9741 0.073 Uiso 1 1 calc R
C9 C 0.6665(8) 1.1005(7) 1.0095(3) 0.0688(19) Uani 1 1 d .
H9 H 0.6973 1.0974 1.0592 0.083 Uiso 1 1 calc R
C10 C 0.5895(8) 1.1766(7) 0.9904(3) 0.0665(18) Uani 1 1 d .
H10 H 0.5706 1.2284 1.0266 0.080 Uiso 1 1 calc R
C11 C 0.5396(6) 1.1771(5) 0.9174(3) 0.0508(14) Uani 1 1 d .
H11 H 0.4843 1.2280 0.9035 0.061 Uiso 1 1 calc R
C12 C 0.5703(5) 1.1024(5) 0.8635(3) 0.0410(11) Uani 1 1 d .
C13 C 0.5246(5) 1.1132(4) 0.7905(3) 0.0348(10) Uani 1 1 d .
H13 H 0.5020 1.1882 0.7836 0.042 Uiso 1 1 calc R
C14 C 0.4792(4) 1.0742(4) 0.6641(3) 0.0291(9) Uani 1 1 d .
C15 C 0.5835(4) 1.1229(4) 0.6364(3) 0.0328(10) Uani 1 1 d .
C16 C 0.5545(5) 1.1626(4) 0.5730(3) 0.0404(11) Uani 1 1 d .
H16 H 0.6239 1.1960 0.5536 0.048 Uiso 1 1 calc R
C17 C 0.4255(5) 1.1555(5) 0.5358(3) 0.0440(12) Uani 1 1 d .
H17 H 0.4078 1.1849 0.4919 0.053 Uiso 1 1 calc R
C18 C 0.3243(5) 1.1064(5) 0.5624(3) 0.0437(12) Uani 1 1 d .
H18 H 0.2366 1.1019 0.5367 0.052 Uiso 1 1 calc R
C19 C 0.3479(5) 1.0621(4) 0.6275(3) 0.0344(10) Uani 1 1 d .
C20 C 0.7251(5) 1.1319(5) 0.6787(3) 0.0406(11) Uani 1 1 d .
H20 H 0.7190 1.0600 0.7044 0.049 Uiso 1 1 calc R
C21 C 0.7935(6) 1.2542(7) 0.7362(4) 0.077(2) Uani 1 1 d .
H21A H 0.8002 1.3269 0.7129 0.116 Uiso 1 1 calc R
H21B H 0.8825 1.2549 0.7629 0.116 Uiso 1 1 calc R
H21C H 0.7421 1.2600 0.7702 0.116 Uiso 1 1 calc R
C22 C 0.8103(6) 1.1172(7) 0.6296(4) 0.0656(18) Uani 1 1 d .
H22A H 0.7629 1.0412 0.5902 0.098 Uiso 1 1 calc R
H22B H 0.8938 1.1085 0.6582 0.098 Uiso 1 1 calc R
H22C H 0.8290 1.1926 0.6089 0.098 Uiso 1 1 calc R
C23 C 0.2341(5) 0.9999(5) 0.6536(3) 0.0483(13) Uani 1 1 d .
H23 H 0.2685 0.9554 0.6918 0.058 Uiso 1 1 calc R
C24 C 0.1818(8) 1.0974(8) 0.6885(5) 0.086(2) Uani 1 1 d .
H24A H 0.2426 1.1398 0.7375 0.129 Uiso 1 1 calc R
H24B H 0.0941 1.0547 0.6918 0.129 Uiso 1 1 calc R
H24C H 0.1750 1.1608 0.6588 0.129 Uiso 1 1 calc R
C25 C 0.1216(6) 0.9020(8) 0.5946(5) 0.086(2) Uani 1 1 d .
H25A H 0.0696 0.9448 0.5638 0.129 Uiso 1 1 calc R
H25B H 0.0649 0.8469 0.6165 0.129 Uiso 1 1 calc R
H25C H 0.1570 0.8503 0.5648 0.129 Uiso 1 1 calc R
C26 C 0.7000(4) 0.7161(4) 0.6663(2) 0.0308(9) Uani 1 1 d .
C27 C 0.7855(5) 0.7506(5) 0.6261(3) 0.0361(10) Uani 1 1 d .
H27 H 0.8485 0.8333 0.6403 0.043 Uiso 1 1 calc R
C28 C 0.7795(5) 0.6644(5) 0.5646(3) 0.0433(12) Uani 1 1 d .
H28 H 0.8349 0.6909 0.5357 0.052 Uiso 1 1 calc R
C29 C 0.6942(5) 0.5416(5) 0.5456(3) 0.0447(12) Uani 1 1 d .
H29 H 0.6938 0.4822 0.5055 0.054 Uiso 1 1 calc R
C30 C 0.6100(5) 0.5062(5) 0.5853(3) 0.0427(12) Uani 1 1 d .
H30 H 0.5508 0.4217 0.5720 0.051 Uiso 1 1 calc R
C31 C 0.6086(5) 0.5916(4) 0.6453(2) 0.0324(10) Uani 1 1 d .
C32 C 0.5166(5) 0.5451(4) 0.6835(3) 0.0366(10) Uani 1 1 d .
H32 H 0.4784 0.4553 0.6742 0.044 Uiso 1 1 calc R
C33 C 0.4081(5) 0.5418(4) 0.7704(3) 0.0365(11) Uani 1 1 d .
C34 C 0.4779(6) 0.5311(5) 0.8386(3) 0.0448(12) Uani 1 1 d .
C35 C 0.4044(7) 0.4576(6) 0.8753(3) 0.0571(16) Uani 1 1 d .
H35 H 0.4497 0.4475 0.9217 0.069 Uiso 1 1 calc R
C36 C 0.2739(8) 0.4008(6) 0.8484(4) 0.070(2) Uani 1 1 d .
H36 H 0.2285 0.3500 0.8749 0.084 Uiso 1 1 calc R
C37 C 0.2050(7) 0.4163(6) 0.7821(4) 0.0637(17) Uani 1 1 d .
H37 H 0.1118 0.3767 0.7641 0.076 Uiso 1 1 calc R
C38 C 0.2672(6) 0.4884(5) 0.7399(4) 0.0502(14) Uani 1 1 d .
C39 C 0.1894(6) 0.5099(6) 0.6694(3) 0.0547(15) Uani 1 1 d .
H39 H 0.2505 0.5802 0.6563 0.066 Uiso 1 1 calc R
C40 C 0.1430(7) 0.3933(7) 0.6062(4) 0.0714(19) Uani 1 1 d .
H40A H 0.2199 0.3702 0.5996 0.107 Uiso 1 1 calc R
H40B H 0.0961 0.4133 0.5615 0.107 Uiso 1 1 calc R
H40C H 0.0832 0.3217 0.6172 0.107 Uiso 1 1 calc R
C41 C 0.0713(7) 0.5539(7) 0.6763(5) 0.078(2) Uani 1 1 d .
H41A H 0.0314 0.5774 0.6312 0.117 Uiso 1 1 calc R
H41B H 0.1017 0.6279 0.7171 0.117 Uiso 1 1 calc R
H41C H 0.0053 0.4846 0.6850 0.117 Uiso 1 1 calc R
C42 C 0.6230(7) 0.5942(6) 0.8675(3) 0.0536(14) Uani 1 1 d .
H42 H 0.6442 0.6672 0.8436 0.064 Uiso 1 1 calc R
C43 C 0.6956(8) 0.5039(8) 0.8463(4) 0.086(2) Uani 1 1 d .
H43A H 0.6790 0.4320 0.8700 0.129 Uiso 1 1 calc R
H43B H 0.7909 0.5491 0.8618 0.129 Uiso 1 1 calc R
H43C H 0.6637 0.4722 0.7933 0.129 Uiso 1 1 calc R
C44 C 0.6732(8) 0.6488(8) 0.9498(4) 0.083(2) Uani 1 1 d .
H44A H 0.6281 0.7100 0.9619 0.124 Uiso 1 1 calc R
H44B H 0.7690 0.6918 0.9650 0.124 Uiso 1 1 calc R
H44C H 0.6547 0.5795 0.9752 0.124 Uiso 1 1 calc R
C45 C 0.9464(19) 0.372(2) -0.0063(11) 0.211(8) Uiso 1 1 d D
H45 H 0.9121 0.2817 -0.0160 0.253 Uiso 1 1 calc R
C46 C 0.913(2) 0.3873(18) 0.1184(9) 0.109(6) Uiso 0.50 1 d PD
H46A H 0.9891 0.4251 0.1623 0.163 Uiso 1 1 calc R
H46B H 0.8942 0.2947 0.1066 0.163 Uiso 1 1 calc R
H46C H 0.8351 0.4068 0.1269 0.163 Uiso 1 1 calc R
C47 C 0.9433(17) 0.4435(18) 0.0534(10) 0.174(6) Uiso 1 1 d D
C48 C 1.0013(17) 0.4322(18) -0.0548(10) 0.183(6) Uiso 1 1 d .
H48 H 0.9991 0.3751 -0.0964 0.219 Uiso 1 1 calc R
Cl1 Cl 0.41696(12) 0.77946(10) 0.60824(6) 0.0357(2) Uani 1 1 d .
Cl2 Cl 0.36407(14) 0.80928(11) 0.80384(7) 0.0453(3) Uani 1 1 d .
Hf1 Hf 0.524224(18) 0.830561(16) 0.738390(10) 0.02856(8) Uani 1 1 d .
N1 N 0.7019(4) 0.8012(3) 0.7279(2) 0.0306(8) Uani 1 1 d .
N2 N 0.6803(4) 0.9503(4) 0.8305(2) 0.0381(9) Uani 1 1 d .
N3 N 0.5098(4) 1.0315(3) 0.7312(2) 0.0283(8) Uani 1 1 d .
N4 N 0.4802(4) 0.6136(4) 0.7295(2) 0.0353(9) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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
N1 C1 C2 128.3(5) . .
N1 C1 C6 112.9(4) . .
C2 C1 C6 118.8(5) . .
C1 C2 C3 120.4(6) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.1(6) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 120.7(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.2(6) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
N2 C6 C5 126.7(5) . .
N2 C6 C1 113.9(4) . .
C5 C6 C1 119.2(5) . .
C12 C7 N2 119.8(4) . .
C12 C7 C8 118.3(5) . .
N2 C7 C8 121.9(5) . .
C9 C8 C7 120.6(6) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 121.8(6) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C9 C10 C11 119.2(6) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C10 C11 C12 120.4(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C7 C12 C13 122.2(4) . .
C7 C12 C11 119.6(5) . .
C13 C12 C11 118.2(5) . .
N3 C13 C12 127.5(4) . .
N3 C13 H13 116.3 . .
C12 C13 H13 116.3 . .
C19 C14 C15 122.1(4) . .
C19 C14 N3 119.7(4) . .
C15 C14 N3 118.2(4) . .
C16 C15 C14 118.2(4) . .
C16 C15 C20 122.3(4) . .
C14 C15 C20 119.5(4) . .
C15 C16 C17 121.5(5) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.1(4) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C14 C19 C18 117.1(4) . .
C14 C19 C23 122.4(4) . .
C18 C19 C23 120.5(4) . .
C21 C20 C22 109.6(5) . .
C21 C20 C15 112.1(5) . .
C22 C20 C15 113.0(5) . .
C21 C20 H20 107.3 . .
C22 C20 H20 107.3 . .
C15 C20 H20 107.3 . .
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 . .
C25 C23 C19 113.2(5) . .
C25 C23 C24 109.2(6) . .
C19 C23 C24 111.7(5) . .
C25 C23 H23 107.5 . .
C19 C23 H23 107.5 . .
C24 C23 H23 107.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 N1 122.0(4) . .
C27 C26 C31 118.9(4) . .
N1 C26 C31 119.1(4) . .
C26 C27 C28 120.6(5) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C29 C28 C27 120.6(5) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 C28 119.2(5) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C29 C30 C31 121.8(5) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C30 C31 C26 118.8(4) . .
C30 C31 C32 117.5(4) . .
C26 C31 C32 123.6(4) . .
N4 C32 C31 126.7(4) . .
N4 C32 H32 116.7 . .
C31 C32 H32 116.7 . .
C34 C33 C38 123.0(5) . .
C34 C33 N4 118.6(5) . .
C38 C33 N4 118.4(4) . .
C33 C34 C35 116.6(6) . .
C33 C34 C42 119.6(5) . .
C35 C34 C42 123.9(5) . .
C36 C35 C34 123.2(6) . .
C36 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C35 C36 C37 119.7(6) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C36 C37 C38 122.6(6) . .
C36 C37 H37 118.7 . .
C38 C37 H37 118.7 . .
C37 C38 C33 114.8(6) . .
C37 C38 C39 121.8(6) . .
C33 C38 C39 123.3(5) . .
C38 C39 C40 112.8(5) . .
C38 C39 C41 112.8(6) . .
C40 C39 C41 110.1(6) . .
C38 C39 H39 107.0 . .
C40 C39 H39 107.0 . .
C41 C39 H39 107.0 . .
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 . .
C34 C42 C43 110.3(5) . .
C34 C42 C44 113.7(6) . .
C43 C42 C44 111.0(6) . .
C34 C42 H42 107.2 . .
C43 C42 H42 107.2 . .
C44 C42 H42 107.2 . .
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 . .
C47 C45 C48 118.8(19) . .
C47 C45 H45 120.6 . .
C48 C45 H45 120.6 . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C47 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 C48 109.1(17) . 2_765
C45 C47 C46 122.7(19) . .
C48 C47 C46 126.5(19) 2_765 .
C47 C48 C45 132.1(19) 2_765 .
C47 C48 H48 114.0 2_765 .
C45 C48 H48 114.0 . .
N1 Hf1 N2 72.96(15) . .
N1 Hf1 N3 114.87(14) . .
N2 Hf1 N3 76.81(14) . .
N1 Hf1 N4 77.44(14) . .
N2 Hf1 N4 116.34(15) . .
N3 Hf1 N4 165.02(14) . .
N1 Hf1 Cl2 148.13(11) . .
N2 Hf1 Cl2 92.82(12) . .
N3 Hf1 Cl2 88.18(9) . .
N4 Hf1 Cl2 84.16(10) . .
N1 Hf1 Cl1 93.60(10) . .
N2 Hf1 Cl1 148.81(12) . .
N3 Hf1 Cl1 84.14(9) . .
N4 Hf1 Cl1 86.65(11) . .
Cl2 Hf1 Cl1 111.21(5) . .
C1 N1 C26 119.0(4) . .
C1 N1 Hf1 120.3(3) . .
C26 N1 Hf1 120.6(3) . .
C6 N2 C7 120.7(4) . .
C6 N2 Hf1 119.8(3) . .
C7 N2 Hf1 119.5(3) . .
C13 N3 C14 115.9(4) . .
C13 N3 Hf1 119.8(3) . .
C14 N3 Hf1 124.2(3) . .
C32 N4 C33 114.4(4) . .
C32 N4 Hf1 120.9(3) . .
C33 N4 Hf1 124.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.390(6) .
C1 C2 1.400(7) .
C1 C6 1.418(7) .
C2 C3 1.400(8) .
C2 H2 0.9500 .
C3 C4 1.382(10) .
C3 H3 0.9500 .
C4 C5 1.376(9) .
C4 H4 0.9500 .
C5 C6 1.415(8) .
C5 H5 0.9500 .
C6 N2 1.387(7) .
C7 C12 1.405(7) .
C7 N2 1.409(6) .
C7 C8 1.410(7) .
C8 C9 1.370(9) .
C8 H8 0.9500 .
C9 C10 1.371(9) .
C9 H9 0.9500 .
C10 C11 1.388(9) .
C10 H10 0.9500 .
C11 C12 1.414(7) .
C11 H11 0.9500 .
C12 C13 1.414(7) .
C13 N3 1.314(6) .
C13 H13 0.9500 .
C14 C19 1.396(6) .
C14 C15 1.406(6) .
C14 N3 1.443(6) .
C15 C16 1.362(7) .
C15 C20 1.532(6) .
C16 C17 1.392(7) .
C16 H16 0.9500 .
C17 C18 1.365(8) .
C17 H17 0.9500 .
C18 C19 1.412(7) .
C18 H18 0.9500 .
C19 C23 1.511(7) .
C20 C21 1.511(8) .
C20 C22 1.524(8) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.501(9) .
C23 C24 1.516(9) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.386(7) .
C26 N1 1.414(6) .
C26 C31 1.415(6) .
C27 C28 1.405(7) .
C27 H27 0.9500 .
C28 C29 1.378(8) .
C28 H28 0.9500 .
C29 C30 1.370(8) .
C29 H29 0.9500 .
C30 C31 1.408(7) .
C30 H30 0.9500 .
C31 C32 1.438(7) .
C32 N4 1.306(6) .
C32 H32 0.9500 .
C33 C34 1.392(7) .
C33 C38 1.432(8) .
C33 N4 1.440(6) .
C34 C35 1.398(8) .
C34 C42 1.482(9) .
C35 C36 1.333(10) .
C35 H35 0.9500 .
C36 C37 1.379(10) .
C36 H36 0.9500 .
C37 C38 1.406(7) .
C37 H37 0.9500 .
C38 C39 1.508(9) .
C39 C40 1.533(9) .
C39 C41 1.534(9) .
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 C43 1.516(9) .
C42 C44 1.530(9) .
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 .
C45 C47 1.33(2) .
C45 C48 1.40(2) .
C45 H45 0.9500 .
C46 C47 1.563(15) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.35(2) 2_765
C48 C47 1.35(2) 2_765
C48 H48 0.9500 .
Cl1 Hf1 2.4193(11) .
Cl2 Hf1 2.4106(12) .
Hf1 N1 2.119(4) .
Hf1 N2 2.120(4) .
Hf1 N3 2.310(3) .
Hf1 N4 2.313(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177272
