#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/59/2225964.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_2225964
loop_
_publ_author_name
'Viljoen, Johannes A.'
'Visser, Hendrik G.'
'Roodt, Andreas'
_publ_section_title
;
 Tetrakis(8-quinolinolato-κ²N,O)hafnium(IV)
 dimethylformamide solvate monohydrate
;
_journal_coeditor_code           RK2202
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m603
_journal_page_last               m604
_journal_paper_doi               10.1107/S1600536810014960
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hf (C9 H6 N O)], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C36 H24 Hf N4 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C39 H33 Hf N5 O6'
_chemical_formula_weight         846.19
_chemical_name_systematic
;
Tetrakis(8-quinolinolato-κ²N,O)hafnium(IV)
dimethylformamide solvate monohydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.817(4)
_cell_angle_beta                 103.333(5)
_cell_angle_gamma                99.190(5)
_cell_formula_units_Z            2
_cell_length_a                   11.360(5)
_cell_length_b                   12.245(4)
_cell_length_c                   12.504(5)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.19
_cell_volume                     1666.5(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28187
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0127P)²+2.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                6906
_reflns_number_total             7242
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            rk2202.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2225964
_cod_database_fobs_code          2225964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
C C11 0.1792(2) 0.1576(2) 0.0254(2) 0.0168(5) Uani d . 1 . .
H H11 0.1959 0.2364 0.0321 0.02 Uiso calc R 1 . .
C C12 0.1362(2) 0.1030(2) -0.0806(2) 0.0190(6) Uani d . 1 . .
H H12 0.1268 0.1446 -0.144 0.023 Uiso calc R 1 . .
C C003 -0.2444(4) 0.5958(4) 0.1882(4) 0.0517(10) Uani d . 1 . .
H H00A -0.2626 0.5958 0.1077 0.078 Uiso calc R 1 . .
H H00B -0.2424 0.6705 0.22 0.078 Uiso calc R 1 . .
H H00C -0.3083 0.5436 0.2099 0.078 Uiso calc R 1 . .
C C13 0.1081(2) -0.0100(2) -0.0917(2) 0.0200(6) Uani d . 1 . .
H H13 0.0773 -0.0474 -0.1629 0.024 Uiso calc R 1 . .
C C004 -0.0657(4) 0.5254(4) 0.1614(4) 0.0596(13) Uani d . 1 . .
H H004 -0.1022 0.519 0.0845 0.071 Uiso calc R 1 . .
C C14 0.1252(2) -0.0713(2) 0.0029(2) 0.0174(5) Uani d . 1 . .
C C15 0.0986(3) -0.1884(2) 0.0019(2) 0.0224(6) Uani d . 1 . .
H H15 0.0668 -0.2318 -0.066 0.027 Uiso calc R 1 . .
C C005 -0.0741(4) 0.5701(4) 0.3460(4) 0.0541(11) Uani d . 1 . .
H H00D 0.0134 0.6017 0.3612 0.081 Uiso calc R 1 . .
H H00E -0.084 0.4958 0.3734 0.081 Uiso calc R 1 . .
H H00F -0.1164 0.6177 0.3831 0.081 Uiso calc R 1 . .
C C16 0.1189(3) -0.2386(2) 0.0991(2) 0.0226(6) Uani d . 1 . .
H H16 0.1026 -0.3173 0.0977 0.027 Uiso calc R 1 . .
C C17 0.1634(3) -0.1762(2) 0.2018(2) 0.0185(6) Uani d . 1 . .
H H17 0.1763 -0.2135 0.2679 0.022 Uiso calc R 1 . .
C C18 0.1883(2) -0.0617(2) 0.2071(2) 0.0153(5) Uani d . 1 . .
C C19 0.1703(2) -0.0094(2) 0.1058(2) 0.0156(5) Uani d . 1 . .
C C21 0.4753(3) 0.0155(2) 0.2458(2) 0.0218(6) Uani d . 1 . .
H H21 0.4464 -0.033 0.2955 0.026 Uiso calc R 1 . .
C C22 0.5586(3) -0.0176(3) 0.1892(3) 0.0274(7) Uani d . 1 . .
H H22 0.5848 -0.0872 0.2003 0.033 Uiso calc R 1 . .
C C23 0.6015(3) 0.0514(3) 0.1181(3) 0.0295(7) Uani d . 1 . .
H H23 0.6561 0.029 0.0777 0.035 Uiso calc R 1 . .
C C24 0.5653(3) 0.1558(3) 0.1042(2) 0.0236(6) Uani d . 1 . .
C C25 0.6040(3) 0.2345(3) 0.0332(3) 0.0325(7) Uani d . 1 . .
H H25 0.6604 0.2194 -0.0085 0.039 Uiso calc R 1 . .
C C26 0.5602(3) 0.3317(3) 0.0250(3) 0.0315(7) Uani d . 1 . .
H H26 0.5867 0.3838 -0.0229 0.038 Uiso calc R 1 . .
C C27 0.4761(3) 0.3576(2) 0.0858(2) 0.0238(6) Uani d . 1 . .
H H27 0.447 0.4262 0.078 0.029 Uiso calc R 1 . .
C C28 0.4361(3) 0.2839(2) 0.1560(2) 0.0181(5) Uani d . 1 . .
C C29 0.4814(2) 0.1817(2) 0.1647(2) 0.0170(5) Uani d . 1 . .
C C31 0.2530(3) 0.4285(2) 0.4055(2) 0.0191(6) Uani d . 1 . .
H H31 0.1904 0.4287 0.3404 0.023 Uiso calc R 1 . .
C C32 0.2814(3) 0.5200(2) 0.4831(2) 0.0235(6) Uani d . 1 . .
H H32 0.2385 0.5807 0.4699 0.028 Uiso calc R 1 . .
C C33 0.3708(3) 0.5216(2) 0.5774(2) 0.0239(6) Uani d . 1 . .
H H33 0.3904 0.5834 0.6301 0.029 Uiso calc R 1 . .
C C34 0.4339(3) 0.4311(2) 0.5966(2) 0.0194(6) Uani d . 1 . .
C C35 0.5283(3) 0.4232(3) 0.6904(2) 0.0248(6) Uani d . 1 . .
H H35 0.5517 0.4806 0.7479 0.03 Uiso calc R 1 . .
C C36 0.5858(3) 0.3330(3) 0.6985(2) 0.0243(6) Uani d . 1 . .
H H36 0.6484 0.3284 0.7625 0.029 Uiso calc R 1 . .
C C37 0.5549(3) 0.2463(2) 0.6142(2) 0.0209(6) Uani d . 1 . .
H H37 0.5979 0.1854 0.621 0.025 Uiso calc R 1 . .
C C38 0.4622(3) 0.2505(2) 0.5219(2) 0.0175(5) Uani d . 1 . .
C C39 0.4008(2) 0.3433(2) 0.5136(2) 0.0165(5) Uani d . 1 . .
C C41 0.2162(3) 0.0956(2) 0.5456(2) 0.0206(6) Uani d . 1 . .
H H41 0.2943 0.0731 0.5603 0.025 Uiso calc R 1 . .
C C42 0.1450(3) 0.0799(2) 0.6242(2) 0.0243(6) Uani d . 1 . .
H H42 0.1755 0.0477 0.6909 0.029 Uiso calc R 1 . .
C C43 0.0329(3) 0.1109(2) 0.6045(2) 0.0258(7) Uani d . 1 . .
H H43 -0.0152 0.1002 0.6574 0.031 Uiso calc R 1 . .
C C44 -0.0125(3) 0.1594(2) 0.5050(2) 0.0218(6) Uani d . 1 . .
C C45 -0.1292(3) 0.1914(3) 0.4740(3) 0.0270(7) Uani d . 1 . .
H H45 -0.1836 0.1824 0.5217 0.032 Uiso calc R 1 . .
C C46 -0.1630(3) 0.2353(3) 0.3746(3) 0.0278(7) Uani d . 1 . .
H H46 -0.2413 0.2569 0.3543 0.033 Uiso calc R 1 . .
C C47 -0.0846(3) 0.2494(3) 0.3008(2) 0.0242(6) Uani d . 1 . .
H H47 -0.1105 0.2815 0.233 0.029 Uiso calc R 1 . .
C C48 0.0284(3) 0.2172(2) 0.3266(2) 0.0186(6) Uani d . 1 . .
C C49 0.0651(3) 0.1725(2) 0.4312(2) 0.0178(6) Uani d . 1 . .
N N1 0.1973(2) 0.10354(19) 0.11572(18) 0.0150(4) Uani d . 1 . .
N N2 0.4355(2) 0.11053(19) 0.23296(18) 0.0166(5) Uani d . 1 . .
N N002 -0.1265(3) 0.5625(2) 0.2283(2) 0.0347(7) Uani d . 1 . .
N N3 0.3101(2) 0.34199(18) 0.41944(18) 0.0164(5) Uani d . 1 . .
N N4 0.1772(2) 0.14071(18) 0.45181(18) 0.0167(5) Uani d . 1 . .
O O01 0.2193(2) 0.4529(2) 0.0961(2) 0.0365(6) Uani d D 1 . .
O O1 0.22623(17) 0.00277(15) 0.29999(14) 0.0167(4) Uani d . 1 . .
O O2 0.35700(17) 0.30047(15) 0.21652(15) 0.0168(4) Uani d . 1 . .
O O3 0.42709(17) 0.17339(15) 0.43809(15) 0.0165(4) Uani d . 1 . .
O O4 0.10612(17) 0.22174(16) 0.26121(15) 0.0183(4) Uani d . 1 . .
O O001 0.0360(4) 0.4985(4) 0.1927(3) 0.0962(16) Uani d . 1 . .
Hf Hf1 0.279295(10) 0.175184(9) 0.304673(8) 0.01335(4) Uani d . 1 . .
H H01 0.156(3) 0.456(4) 0.134(3) 0.064(14) Uiso d D 1 . .
H H02 0.258(3) 0.408(3) 0.139(3) 0.051(12) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.583 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C11 C12 . . 122.5(3) ?
N1 C11 H11 . . 118.7 ?
C12 C11 H11 . . 118.7 ?
C13 C12 C11 . . 119.6(3) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
N002 C003 H00A . . 109.5 ?
N002 C003 H00B . . 109.5 ?
H00A C003 H00B . . 109.5 ?
N002 C003 H00C . . 109.5 ?
H00A C003 H00C . . 109.5 ?
H00B C003 H00C . . 109.5 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
O001 C004 N002 . . 123.7(4) ?
O001 C004 H004 . . 118.2 ?
N002 C004 H004 . . 118.2 ?
C13 C14 C19 . . 116.6(3) ?
C13 C14 C15 . . 124.9(3) ?
C19 C14 C15 . . 118.5(3) ?
C16 C15 C14 . . 119.7(3) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
N002 C005 H00D . . 109.5 ?
N002 C005 H00E . . 109.5 ?
H00D C005 H00E . . 109.5 ?
N002 C005 H00F . . 109.5 ?
H00D C005 H00F . . 109.5 ?
H00E C005 H00F . . 109.5 ?
C15 C16 C17 . . 121.6(3) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C18 C17 C16 . . 120.8(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
O1 C18 C17 . . 124.5(2) ?
O1 C18 C19 . . 117.8(2) ?
C17 C18 C19 . . 117.7(2) ?
N1 C19 C14 . . 123.0(2) ?
N1 C19 C18 . . 115.2(2) ?
C14 C19 C18 . . 121.8(2) ?
N2 C21 C22 . . 123.0(3) ?
N2 C21 H21 . . 118.5 ?
C22 C21 H21 . . 118.5 ?
C23 C22 C21 . . 119.1(3) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C23 C24 . . 120.2(3) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C23 C24 C29 . . 116.5(3) ?
C23 C24 C25 . . 125.3(3) ?
C29 C24 C25 . . 118.2(3) ?
C26 C25 C24 . . 119.8(3) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 121.9(3) ?
C25 C26 H26 . . 119 ?
C27 C26 H26 . . 119 ?
C28 C27 C26 . . 120.4(3) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
O2 C28 C27 . . 124.9(3) ?
O2 C28 C29 . . 117.1(2) ?
C27 C28 C29 . . 118.0(3) ?
N2 C29 C24 . . 123.0(3) ?
N2 C29 C28 . . 115.3(2) ?
C24 C29 C28 . . 121.7(3) ?
N3 C31 C32 . . 122.6(3) ?
N3 C31 H31 . . 118.7 ?
C32 C31 H31 . . 118.7 ?
C33 C32 C31 . . 119.8(3) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C32 C33 C34 . . 119.8(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C35 . . 125.2(3) ?
C33 C34 C39 . . 116.6(3) ?
C35 C34 C39 . . 118.2(3) ?
C36 C35 C34 . . 120.0(3) ?
C36 C35 H35 . . 120 ?
C34 C35 H35 . . 120 ?
C35 C36 C37 . . 121.8(3) ?
C35 C36 H36 . . 119.1 ?
C37 C36 H36 . . 119.1 ?
C38 C37 C36 . . 119.8(3) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
O3 C38 C37 . . 124.2(3) ?
O3 C38 C39 . . 117.1(2) ?
C37 C38 C39 . . 118.7(3) ?
N3 C39 C34 . . 123.2(2) ?
N3 C39 C38 . . 115.4(2) ?
C34 C39 C38 . . 121.4(3) ?
N4 C41 C42 . . 121.9(3) ?
N4 C41 H41 . . 119.1 ?
C42 C41 H41 . . 119.1 ?
C43 C42 C41 . . 119.9(3) ?
C43 C42 H42 . . 120 ?
C41 C42 H42 . . 120 ?
C42 C43 C44 . . 120.1(3) ?
C42 C43 H43 . . 120 ?
C44 C43 H43 . . 120 ?
C45 C44 C49 . . 118.6(3) ?
C45 C44 C43 . . 125.1(3) ?
C49 C44 C43 . . 116.2(3) ?
C46 C45 C44 . . 119.4(3) ?
C46 C45 H45 . . 120.3 ?
C44 C45 H45 . . 120.3 ?
C45 C46 C47 . . 122.0(3) ?
C45 C46 H46 . . 119 ?
C47 C46 H46 . . 119 ?
C48 C47 C46 . . 120.5(3) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
O4 C48 C47 . . 125.3(3) ?
O4 C48 C49 . . 116.9(2) ?
C47 C48 C49 . . 117.8(3) ?
N4 C49 C44 . . 123.1(3) ?
N4 C49 C48 . . 115.2(2) ?
C44 C49 C48 . . 121.6(3) ?
C11 N1 C19 . . 118.5(2) ?
C11 N1 Hf1 . . 129.25(18) ?
C19 N1 Hf1 . . 112.21(16) ?
C21 N2 C29 . . 118.2(2) ?
C21 N2 Hf1 . . 128.67(19) ?
C29 N2 Hf1 . . 113.03(17) ?
C004 N002 C003 . . 122.1(4) ?
C004 N002 C005 . . 119.1(3) ?
C003 N002 C005 . . 118.8(3) ?
C31 N3 C39 . . 117.9(2) ?
C31 N3 Hf1 . . 129.96(19) ?
C39 N3 Hf1 . . 112.11(17) ?
C41 N4 C49 . . 118.8(2) ?
C41 N4 Hf1 . . 128.39(19) ?
C49 N4 Hf1 . . 112.80(17) ?
H01 O01 H02 . . 97(2) ?
C18 O1 Hf1 . . 123.31(16) ?
C28 O2 Hf1 . . 122.97(17) ?
C38 O3 Hf1 . . 123.71(17) ?
C48 O4 Hf1 . . 124.29(17) ?
O3 Hf1 O4 . . 142.37(7) ?
O3 Hf1 O1 . . 91.75(7) ?
O4 Hf1 O1 . . 99.61(8) ?
O3 Hf1 O2 . . 100.40(8) ?
O4 Hf1 O2 . . 92.65(8) ?
O1 Hf1 O2 . . 141.60(7) ?
O3 Hf1 N3 . . 71.30(8) ?
O4 Hf1 N3 . . 78.35(8) ?
O1 Hf1 N3 . . 142.80(7) ?
O2 Hf1 N3 . . 75.26(8) ?
O3 Hf1 N2 . . 73.34(8) ?
O4 Hf1 N2 . . 144.02(7) ?
O1 Hf1 N2 . . 78.33(8) ?
O2 Hf1 N2 . . 70.75(8) ?
N3 Hf1 N2 . . 124.52(8) ?
O3 Hf1 N4 . . 78.49(8) ?
O4 Hf1 N4 . . 70.70(8) ?
O1 Hf1 N4 . . 73.72(7) ?
O2 Hf1 N4 . . 144.28(7) ?
N3 Hf1 N4 . . 70.60(8) ?
N2 Hf1 N4 . . 139.28(8) ?
O3 Hf1 N1 . . 141.74(7) ?
O4 Hf1 N1 . . 75.47(7) ?
O1 Hf1 N1 . . 70.91(7) ?
O2 Hf1 N1 . . 77.35(8) ?
N3 Hf1 N1 . . 140.80(8) ?
N2 Hf1 N1 . . 69.91(8) ?
N4 Hf1 N1 . . 125.15(8) ?
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
C11 N1 . 1.319(3) ?
C11 C12 . 1.409(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.365(4) ?
C12 H12 . 0.95 ?
C003 N002 . 1.445(5) ?
C003 H00A . 0.98 ?
C003 H00B . 0.98 ?
C003 H00C . 0.98 ?
C13 C14 . 1.414(4) ?
C13 H13 . 0.95 ?
C004 O001 . 1.232(5) ?
C004 N002 . 1.314(5) ?
C004 H004 . 0.95 ?
C14 C19 . 1.415(4) ?
C14 C15 . 1.416(4) ?
C15 C16 . 1.369(4) ?
C15 H15 . 0.95 ?
C005 N002 . 1.449(5) ?
C005 H00D . 0.98 ?
C005 H00E . 0.98 ?
C005 H00F . 0.98 ?
C16 C17 . 1.415(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.95 ?
C18 O1 . 1.327(3) ?
C18 C19 . 1.425(4) ?
C19 N1 . 1.363(4) ?
C21 N2 . 1.316(4) ?
C21 C22 . 1.406(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.363(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.408(4) ?
C23 H23 . 0.95 ?
C24 C29 . 1.413(4) ?
C24 C25 . 1.417(4) ?
C25 C26 . 1.360(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.417(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.376(4) ?
C27 H27 . 0.95 ?
C28 O2 . 1.336(3) ?
C28 C29 . 1.425(4) ?
C29 N2 . 1.366(3) ?
C31 N3 . 1.324(4) ?
C31 C32 . 1.404(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.365(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.411(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.413(4) ?
C34 C39 . 1.412(4) ?
C35 C36 . 1.365(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.415(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.380(4) ?
C37 H37 . 0.95 ?
C38 O3 . 1.332(3) ?
C38 C39 . 1.420(4) ?
C39 N3 . 1.372(4) ?
C41 N4 . 1.326(4) ?
C41 C42 . 1.408(4) ?
C41 H41 . 0.95 ?
C42 C43 . 1.358(5) ?
C42 H42 . 0.95 ?
C43 C44 . 1.419(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.414(4) ?
C44 C49 . 1.413(4) ?
C45 C46 . 1.367(5) ?
C45 H45 . 0.95 ?
C46 C47 . 1.419(4) ?
C46 H46 . 0.95 ?
C47 C48 . 1.373(4) ?
C47 H47 . 0.95 ?
C48 O4 . 1.331(3) ?
C48 C49 . 1.432(4) ?
C49 N4 . 1.361(4) ?
N1 Hf1 . 2.411(2) ?
N2 Hf1 . 2.391(2) ?
N3 Hf1 . 2.389(2) ?
N4 Hf1 . 2.405(2) ?
O01 H01 . 0.95(2) ?
O01 H02 . 0.89(2) ?
O1 Hf1 . 2.096(2) ?
O2 Hf1 . 2.1145(19) ?
O3 Hf1 . 2.0796(19) ?
O4 Hf1 . 2.092(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O01 H02 O2 . 0.89(2) 1.99(2) 2.867(3) 171(3)
O01 H01 O001 . 0.95(2) 1.83(2) 2.757(4) 164(4)
C31 H31 O001 . 0.95 2.51 3.418(4) 160
C004 H004 O01 2_565 0.95 2.41 3.331(5) 163.6
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C11 C12 C13 . . . . 2.0(4) ?
C11 C12 C13 C14 . . . . -1.5(4) ?
C12 C13 C14 C19 . . . . 0.6(4) ?
C12 C13 C14 C15 . . . . 179.5(3) ?
C13 C14 C15 C16 . . . . -180.0(3) ?
C19 C14 C15 C16 . . . . -1.1(4) ?
C14 C15 C16 C17 . . . . 1.5(4) ?
C15 C16 C17 C18 . . . . -0.2(4) ?
C16 C17 C18 O1 . . . . 177.6(2) ?
C16 C17 C18 C19 . . . . -1.5(4) ?
C13 C14 C19 N1 . . . . -0.2(4) ?
C15 C14 C19 N1 . . . . -179.2(2) ?
C13 C14 C19 C18 . . . . 178.4(2) ?
C15 C14 C19 C18 . . . . -0.6(4) ?
O1 C18 C19 N1 . . . . 1.4(3) ?
C17 C18 C19 N1 . . . . -179.5(2) ?
O1 C18 C19 C14 . . . . -177.3(2) ?
C17 C18 C19 C14 . . . . 1.8(4) ?
N2 C21 C22 C23 . . . . 0.4(5) ?
C21 C22 C23 C24 . . . . 1.8(5) ?
C22 C23 C24 C29 . . . . -1.7(5) ?
C22 C23 C24 C25 . . . . 179.8(3) ?
C23 C24 C25 C26 . . . . 178.5(3) ?
C29 C24 C25 C26 . . . . 0.0(5) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C25 C26 C27 C28 . . . . 0.2(5) ?
C26 C27 C28 O2 . . . . -179.8(3) ?
C26 C27 C28 C29 . . . . -0.4(4) ?
C23 C24 C29 N2 . . . . -0.5(4) ?
C25 C24 C29 N2 . . . . 178.1(3) ?
C23 C24 C29 C28 . . . . -178.8(3) ?
C25 C24 C29 C28 . . . . -0.2(4) ?
O2 C28 C29 N2 . . . . 1.5(4) ?
C27 C28 C29 N2 . . . . -178.0(3) ?
O2 C28 C29 C24 . . . . 179.9(3) ?
C27 C28 C29 C24 . . . . 0.4(4) ?
N3 C31 C32 C33 . . . . -0.2(4) ?
C31 C32 C33 C34 . . . . -0.1(4) ?
C32 C33 C34 C35 . . . . 179.7(3) ?
C32 C33 C34 C39 . . . . 1.0(4) ?
C33 C34 C35 C36 . . . . -177.8(3) ?
C39 C34 C35 C36 . . . . 0.8(4) ?
C34 C35 C36 C37 . . . . 0.8(5) ?
C35 C36 C37 C38 . . . . -1.6(4) ?
C36 C37 C38 O3 . . . . 179.6(3) ?
C36 C37 C38 C39 . . . . 0.7(4) ?
C33 C34 C39 N3 . . . . -1.6(4) ?
C35 C34 C39 N3 . . . . 179.6(2) ?
C33 C34 C39 C38 . . . . 177.1(2) ?
C35 C34 C39 C38 . . . . -1.7(4) ?
O3 C38 C39 N3 . . . . 0.8(3) ?
C37 C38 C39 N3 . . . . 179.7(2) ?
O3 C38 C39 C34 . . . . -178.0(2) ?
C37 C38 C39 C34 . . . . 0.9(4) ?
N4 C41 C42 C43 . . . . 0.3(4) ?
C41 C42 C43 C44 . . . . -0.2(4) ?
C42 C43 C44 C45 . . . . 177.8(3) ?
C42 C43 C44 C49 . . . . -0.2(4) ?
C49 C44 C45 C46 . . . . -0.8(4) ?
C43 C44 C45 C46 . . . . -178.7(3) ?
C44 C45 C46 C47 . . . . 0.3(5) ?
C45 C46 C47 C48 . . . . 1.2(5) ?
C46 C47 C48 O4 . . . . 176.5(3) ?
C46 C47 C48 C49 . . . . -1.9(4) ?
C45 C44 C49 N4 . . . . -177.7(2) ?
C43 C44 C49 N4 . . . . 0.4(4) ?
C45 C44 C49 C48 . . . . 0.0(4) ?
C43 C44 C49 C48 . . . . 178.1(3) ?
O4 C48 C49 N4 . . . . 0.6(3) ?
C47 C48 C49 N4 . . . . 179.2(2) ?
O4 C48 C49 C44 . . . . -177.2(2) ?
C47 C48 C49 C44 . . . . 1.4(4) ?
C12 C11 N1 C19 . . . . -1.6(4) ?
C12 C11 N1 Hf1 . . . . 176.48(18) ?
C14 C19 N1 C11 . . . . 0.7(4) ?
C18 C19 N1 C11 . . . . -178.0(2) ?
C14 C19 N1 Hf1 . . . . -177.7(2) ?
C18 C19 N1 Hf1 . . . . 3.6(3) ?
C22 C21 N2 C29 . . . . -2.6(4) ?
C22 C21 N2 Hf1 . . . . 172.8(2) ?
C24 C29 N2 C21 . . . . 2.7(4) ?
C28 C29 N2 C21 . . . . -178.9(2) ?
C24 C29 N2 Hf1 . . . . -173.4(2) ?
C28 C29 N2 Hf1 . . . . 5.0(3) ?
O001 C004 N002 C003 . . . . 178.5(5) ?
O001 C004 N002 C005 . . . . -1.7(7) ?
C32 C31 N3 C39 . . . . -0.3(4) ?
C32 C31 N3 Hf1 . . . . 178.7(2) ?
C34 C39 N3 C31 . . . . 1.3(4) ?
C38 C39 N3 C31 . . . . -177.5(2) ?
C34 C39 N3 Hf1 . . . . -178.0(2) ?
C38 C39 N3 Hf1 . . . . 3.3(3) ?
C42 C41 N4 C49 . . . . -0.1(4) ?
C42 C41 N4 Hf1 . . . . -179.53(19) ?
C44 C49 N4 C41 . . . . -0.3(4) ?
C48 C49 N4 C41 . . . . -178.1(2) ?
C44 C49 N4 Hf1 . . . . 179.2(2) ?
C48 C49 N4 Hf1 . . . . 1.4(3) ?
C17 C18 O1 Hf1 . . . . 173.9(2) ?
C19 C18 O1 Hf1 . . . . -7.1(3) ?
C27 C28 O2 Hf1 . . . . 170.7(2) ?
C29 C28 O2 Hf1 . . . . -8.7(3) ?
C37 C38 O3 Hf1 . . . . 175.6(2) ?
C39 C38 O3 Hf1 . . . . -5.6(3) ?
C47 C48 O4 Hf1 . . . . 178.6(2) ?
C49 C48 O4 Hf1 . . . . -3.0(3) ?
C38 O3 Hf1 O4 . . . . -32.6(2) ?
C38 O3 Hf1 O1 . . . . -140.84(19) ?
C38 O3 Hf1 O2 . . . . 75.8(2) ?
C38 O3 Hf1 N3 . . . . 5.36(18) ?
C38 O3 Hf1 N2 . . . . 141.9(2) ?
C38 O3 Hf1 N4 . . . . -67.84(19) ?
C38 O3 Hf1 N1 . . . . 158.48(18) ?
C48 O4 Hf1 O3 . . . . -34.1(3) ?
C48 O4 Hf1 O1 . . . . 71.6(2) ?
C48 O4 Hf1 O2 . . . . -144.9(2) ?
C48 O4 Hf1 N3 . . . . -70.6(2) ?
C48 O4 Hf1 N2 . . . . 154.93(18) ?
C48 O4 Hf1 N4 . . . . 2.73(19) ?
C48 O4 Hf1 N1 . . . . 138.9(2) ?
C18 O1 Hf1 O3 . . . . -138.65(19) ?
C18 O1 Hf1 O4 . . . . 77.37(19) ?
C18 O1 Hf1 O2 . . . . -29.4(2) ?
C18 O1 Hf1 N3 . . . . 160.71(17) ?
C18 O1 Hf1 N2 . . . . -66.06(19) ?
C18 O1 Hf1 N4 . . . . 143.9(2) ?
C18 O1 Hf1 N1 . . . . 6.51(18) ?
C28 O2 Hf1 O3 . . . . 76.4(2) ?
C28 O2 Hf1 O4 . . . . -139.1(2) ?
C28 O2 Hf1 O1 . . . . -30.0(3) ?
C28 O2 Hf1 N3 . . . . 143.7(2) ?
C28 O2 Hf1 N2 . . . . 8.28(19) ?
C28 O2 Hf1 N4 . . . . 161.10(18) ?
C28 O2 Hf1 N1 . . . . -64.6(2) ?
C31 N3 Hf1 O3 . . . . 176.5(2) ?
C39 N3 Hf1 O3 . . . . -4.38(16) ?
C31 N3 Hf1 O4 . . . . -26.0(2) ?
C39 N3 Hf1 O4 . . . . 153.08(18) ?
C31 N3 Hf1 O1 . . . . -116.6(2) ?
C39 N3 Hf1 O1 . . . . 62.5(2) ?
C31 N3 Hf1 O2 . . . . 69.9(2) ?
C39 N3 Hf1 O2 . . . . -111.01(18) ?
C31 N3 Hf1 N2 . . . . 123.4(2) ?
C39 N3 Hf1 N2 . . . . -57.50(19) ?
C31 N3 Hf1 N4 . . . . -99.4(2) ?
C39 N3 Hf1 N4 . . . . 79.64(18) ?
C31 N3 Hf1 N1 . . . . 22.8(3) ?
C39 N3 Hf1 N1 . . . . -158.09(15) ?
C21 N2 Hf1 O3 . . . . 70.0(2) ?
C29 N2 Hf1 O3 . . . . -114.43(19) ?
C21 N2 Hf1 O4 . . . . -115.8(2) ?
C29 N2 Hf1 O4 . . . . 59.8(2) ?
C21 N2 Hf1 O1 . . . . -25.4(2) ?
C29 N2 Hf1 O1 . . . . 150.15(19) ?
C21 N2 Hf1 O2 . . . . 177.7(3) ?
C29 N2 Hf1 O2 . . . . -6.74(17) ?
C21 N2 Hf1 N3 . . . . 122.2(2) ?
C29 N2 Hf1 N3 . . . . -62.2(2) ?
C21 N2 Hf1 N4 . . . . 21.8(3) ?
C29 N2 Hf1 N4 . . . . -162.60(16) ?
C21 N2 Hf1 N1 . . . . -99.2(2) ?
C29 N2 Hf1 N1 . . . . 76.41(18) ?
C41 N4 Hf1 O3 . . . . -24.6(2) ?
C49 N4 Hf1 O3 . . . . 155.97(18) ?
C41 N4 Hf1 O4 . . . . 177.4(2) ?
C49 N4 Hf1 O4 . . . . -2.10(17) ?
C41 N4 Hf1 O1 . . . . 70.7(2) ?
C49 N4 Hf1 O1 . . . . -108.75(18) ?
C41 N4 Hf1 O2 . . . . -116.4(2) ?
C49 N4 Hf1 O2 . . . . 64.1(2) ?
C41 N4 Hf1 N3 . . . . -98.6(2) ?
C49 N4 Hf1 N3 . . . . 81.95(18) ?
C41 N4 Hf1 N2 . . . . 22.2(3) ?
C49 N4 Hf1 N2 . . . . -157.26(16) ?
C41 N4 Hf1 N1 . . . . 122.2(2) ?
C49 N4 Hf1 N1 . . . . -57.2(2) ?
C11 N1 Hf1 O3 . . . . -116.0(2) ?
C19 N1 Hf1 O3 . . . . 62.1(2) ?
C11 N1 Hf1 O4 . . . . 70.9(2) ?
C19 N1 Hf1 O4 . . . . -110.93(18) ?
C11 N1 Hf1 O1 . . . . 176.7(2) ?
C19 N1 Hf1 O1 . . . . -5.14(16) ?
C11 N1 Hf1 O2 . . . . -25.2(2) ?
C19 N1 Hf1 O2 . . . . 152.92(18) ?
C11 N1 Hf1 N3 . . . . 21.3(3) ?
C19 N1 Hf1 N3 . . . . -160.53(16) ?
C11 N1 Hf1 N2 . . . . -99.1(2) ?
C19 N1 Hf1 N2 . . . . 79.04(17) ?
C11 N1 Hf1 N4 . . . . 124.0(2) ?
C19 N1 Hf1 N4 . . . . -57.80(19) ?
