#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316196.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_4316196
loop_
_publ_author_name
'Emma L. Whitelaw'
'Matthew D. Jones'
'Mary F. Mahon'
_publ_contact_author
;       Matthew D Jones
        University of Bath
        Department of Chemistry
        Bath, BA2 7AY
        United Kingdom
;
_publ_contact_author_email       mj205@bath.ac.uk
_publ_contact_author_fax         '# 44 1225 82 6231'
_publ_contact_author_phone       '# 44 1225 38 4908'
_publ_section_title
;
 Group 4 Salalen Complexes and Their Application for the Ring-Opening
 Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7176
_journal_page_last               7181
_journal_paper_doi               10.1021/ic1010488
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C39 H64 Hf N2 O4'
_chemical_formula_weight         803.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.080(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.06100(10)
_cell_length_b                   21.1280(2)
_cell_length_c                   14.65100(10)
_cell_measurement_reflns_used    56518
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     3973.76(8)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73379
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+3.3398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                7939
_reflns_number_total             9085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010488_si_002_5.cif
_cod_data_source_block           Hf(1)(OiPr)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3973.79(5)
_cod_database_code               4316196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.308737(7) 0.151965(4) 0.324681(7) 0.01690(4) Uani 1 1 d . . .
O1 O 0.25935(14) 0.23881(8) 0.32971(13) 0.0247(4) Uani 1 1 d . . .
N1 N 0.39727(15) 0.05852(9) 0.33375(15) 0.0195(4) Uani 1 1 d . . .
C1 C 0.2638(2) 0.29680(12) 0.2853(2) 0.0345(6) Uani 1 1 d . . .
H1 H 0.3219 0.2946 0.2627 0.041 Uiso 1 1 calc R . .
O2 O 0.35016(14) 0.17205(8) 0.21601(13) 0.0244(4) Uani 1 1 d . . .
N2 N 0.48534(15) 0.16801(9) 0.44202(15) 0.0186(4) Uani 1 1 d . . .
C2 C 0.2890(3) 0.34914(14) 0.3637(3) 0.0579(11) Uani 1 1 d . . .
H2A H 0.2331 0.3518 0.3872 0.087 Uiso 1 1 calc R . .
H2B H 0.2951 0.3897 0.3339 0.087 Uiso 1 1 calc R . .
H2C H 0.3549 0.3395 0.4202 0.087 Uiso 1 1 calc R . .
O3 O 0.18962(12) 0.09373(7) 0.24641(12) 0.0197(3) Uani 1 1 d . . .
C3 C 0.1655(3) 0.3094(2) 0.1964(3) 0.0661(12) Uani 1 1 d . . .
H3A H 0.1496 0.2734 0.1504 0.099 Uiso 1 1 calc R . .
H3B H 0.1736 0.3477 0.1626 0.099 Uiso 1 1 calc R . .
H3C H 0.1085 0.3154 0.2178 0.099 Uiso 1 1 calc R . .
O4 O 0.29947(13) 0.12705(8) 0.45583(12) 0.0215(3) Uani 1 1 d . . .
C4 C 0.3600(2) 0.16516(12) 0.12474(19) 0.0264(5) Uani 1 1 d . . .
H4 H 0.4257 0.1414 0.1375 0.032 Uiso 1 1 calc R . .
C5 C 0.2694(3) 0.1273(2) 0.0528(2) 0.0508(9) Uani 1 1 d . . .
H5A H 0.2673 0.0860 0.0823 0.076 Uiso 1 1 calc R . .
H5B H 0.2777 0.1213 -0.0098 0.076 Uiso 1 1 calc R . .
H5C H 0.2043 0.1501 0.0393 0.076 Uiso 1 1 calc R . .
C6 C 0.3681(3) 0.22977(16) 0.0845(3) 0.0551(10) Uani 1 1 d . . .
H6A H 0.3032 0.2532 0.0692 0.083 Uiso 1 1 calc R . .
H6B H 0.3801 0.2251 0.0235 0.083 Uiso 1 1 calc R . .
H6C H 0.4263 0.2530 0.1347 0.083 Uiso 1 1 calc R . .
C7 C 0.16792(18) 0.03229(10) 0.24050(16) 0.0179(4) Uani 1 1 d . . .
C8 C 0.24864(18) -0.01318(11) 0.27587(17) 0.0191(5) Uani 1 1 d . . .
C9 C 0.22498(19) -0.07807(11) 0.27572(18) 0.0222(5) Uani 1 1 d . . .
H9 H 0.2803 -0.1079 0.2996 0.027 Uiso 1 1 calc R . .
C10 C 0.1237(2) -0.09928(11) 0.24191(18) 0.0230(5) Uani 1 1 d . A .
C11 C 0.04541(19) -0.05343(11) 0.20167(17) 0.0221(5) Uani 1 1 d . . .
H11 H -0.0248 -0.0676 0.1749 0.027 Uiso 1 1 calc R . .
C12 C 0.06281(18) 0.01092(11) 0.19801(17) 0.0196(5) Uani 1 1 d . . .
C13 C -0.02777(18) 0.05793(11) 0.15231(19) 0.0235(5) Uani 1 1 d . . .
C14 C -0.0308(2) 0.10297(14) 0.2335(2) 0.0332(6) Uani 1 1 d . . .
H14A H -0.0382 0.0783 0.2869 0.050 Uiso 1 1 calc R . .
H14B H -0.0902 0.1319 0.2042 0.050 Uiso 1 1 calc R . .
H14C H 0.0339 0.1275 0.2613 0.050 Uiso 1 1 calc R . .
C15 C -0.0161(2) 0.09576(13) 0.0679(2) 0.0296(6) Uani 1 1 d . . .
H15A H 0.0484 0.1206 0.0953 0.044 Uiso 1 1 calc R . .
H15B H -0.0757 0.1243 0.0375 0.044 Uiso 1 1 calc R . .
H15C H -0.0135 0.0665 0.0170 0.044 Uiso 1 1 calc R . .
C16 C -0.1333(2) 0.02382(14) 0.1066(2) 0.0383(7) Uani 1 1 d . . .
H16A H -0.1332 -0.0060 0.0554 0.057 Uiso 1 1 calc R . .
H16B H -0.1889 0.0550 0.0761 0.057 Uiso 1 1 calc R . .
H16C H -0.1450 0.0007 0.1591 0.057 Uiso 1 1 calc R . .
C17 C 0.0960(2) -0.16906(12) 0.2477(2) 0.0307(6) Uani 1 1 d . . .
C18 C 0.1860(4) -0.2105(2) 0.3035(6) 0.0567(17) Uani 0.65 1 d P A 1
H18A H 0.1616 -0.2539 0.3036 0.085 Uiso 0.65 1 calc PR A 1
H18B H 0.2211 -0.1953 0.3724 0.085 Uiso 0.65 1 calc PR A 1
H18C H 0.2350 -0.2096 0.2713 0.085 Uiso 0.65 1 calc PR A 1
C19 C 0.0370(6) -0.1946(3) 0.1431(4) 0.0560(18) Uani 0.65 1 d P A 1
H19A H 0.0188 -0.2390 0.1468 0.084 Uiso 0.65 1 calc PR A 1
H19B H 0.0808 -0.1915 0.1056 0.084 Uiso 0.65 1 calc PR A 1
H19C H -0.0267 -0.1699 0.1092 0.084 Uiso 0.65 1 calc PR A 1
C20 C 0.0196(5) -0.1726(2) 0.3010(5) 0.0557(16) Uani 0.65 1 d P A 1
H20A H -0.0427 -0.1474 0.2636 0.083 Uiso 0.65 1 calc PR A 1
H20B H 0.0542 -0.1560 0.3691 0.083 Uiso 0.65 1 calc PR A 1
H20C H -0.0006 -0.2168 0.3036 0.083 Uiso 0.65 1 calc PR A 1
C21 C 0.35863(18) 0.00294(11) 0.31400(17) 0.0204(5) Uani 1 1 d . . .
H21 H 0.4062 -0.0311 0.3253 0.024 Uiso 1 1 calc R . .
C22 C 0.51060(18) 0.06636(12) 0.36943(19) 0.0230(5) Uani 1 1 d . . .
H22A H 0.5280 0.0870 0.3175 0.028 Uiso 1 1 calc R . .
H22B H 0.5458 0.0247 0.3855 0.028 Uiso 1 1 calc R . .
C23 C 0.54528(18) 0.10749(11) 0.46264(18) 0.0217(5) Uani 1 1 d . . .
H23A H 0.5348 0.0842 0.5164 0.026 Uiso 1 1 calc R . .
H23B H 0.6205 0.1169 0.4861 0.026 Uiso 1 1 calc R . .
C24 C 0.5359(2) 0.21560(12) 0.4008(2) 0.0258(5) Uani 1 1 d . . .
H24A H 0.6068 0.2242 0.4502 0.039 Uiso 1 1 calc R . .
H24B H 0.4954 0.2549 0.3856 0.039 Uiso 1 1 calc R . .
H24C H 0.5389 0.1990 0.3396 0.039 Uiso 1 1 calc R . .
C25 C 0.48694(19) 0.19500(11) 0.53731(17) 0.0208(5) Uani 1 1 d . . .
H25A H 0.4428 0.2334 0.5206 0.025 Uiso 1 1 calc R . .
H25B H 0.5591 0.2085 0.5794 0.025 Uiso 1 1 calc R . .
C26 C 0.45055(19) 0.15191(10) 0.59894(18) 0.0197(5) Uani 1 1 d . . .
C27 C 0.35240(18) 0.12285(11) 0.55451(17) 0.0194(5) Uani 1 1 d . . .
C28 C 0.31162(19) 0.09059(11) 0.61542(18) 0.0213(5) Uani 1 1 d . . .
C29 C 0.3759(2) 0.08532(12) 0.71721(18) 0.0245(5) Uani 1 1 d . . .
H29 H 0.3499 0.0628 0.7583 0.029 Uiso 1 1 calc R . .
C30 C 0.4755(2) 0.11098(11) 0.76229(18) 0.0239(5) Uani 1 1 d . . .
C31 C 0.5110(2) 0.14545(11) 0.70181(18) 0.0218(5) Uani 1 1 d . . .
H31 H 0.5775 0.1651 0.7306 0.026 Uiso 1 1 calc R . .
C32 C 0.1994(2) 0.06521(12) 0.57182(19) 0.0263(5) Uani 1 1 d . . .
C33 C 0.1874(2) 0.01227(14) 0.4957(2) 0.0339(6) Uani 1 1 d . . .
H33A H 0.1149 -0.0023 0.4664 0.051 Uiso 1 1 calc R . .
H33B H 0.2332 -0.0232 0.5295 0.051 Uiso 1 1 calc R . .
H33C H 0.2063 0.0286 0.4427 0.051 Uiso 1 1 calc R . .
C34 C 0.1232(2) 0.11953(14) 0.5217(2) 0.0352(6) Uani 1 1 d . . .
H34A H 0.1326 0.1532 0.5707 0.053 Uiso 1 1 calc R . .
H34B H 0.0516 0.1037 0.4966 0.053 Uiso 1 1 calc R . .
H34C H 0.1370 0.1364 0.4660 0.053 Uiso 1 1 calc R . .
C35 C 0.1708(2) 0.03813(14) 0.6553(2) 0.0324(6) Uani 1 1 d . . .
H35A H 0.1771 0.0715 0.7039 0.049 Uiso 1 1 calc R . .
H35B H 0.2182 0.0033 0.6889 0.049 Uiso 1 1 calc R . .
H35C H 0.0990 0.0224 0.6260 0.049 Uiso 1 1 calc R . .
C36 C 0.5407(2) 0.10040(13) 0.87488(19) 0.0300(6) Uani 1 1 d . . .
C37 C 0.6432(2) 0.13692(16) 0.9127(2) 0.0402(7) Uani 1 1 d . . .
H37A H 0.6859 0.1216 0.8786 0.060 Uiso 1 1 calc R . .
H37B H 0.6806 0.1305 0.9849 0.060 Uiso 1 1 calc R . .
H37C H 0.6288 0.1821 0.8988 0.060 Uiso 1 1 calc R . .
C38 C 0.5649(3) 0.02955(14) 0.8947(2) 0.0435(8) Uani 1 1 d . . .
H38A H 0.6056 0.0151 0.8581 0.065 Uiso 1 1 calc R . .
H38B H 0.4995 0.0057 0.8722 0.065 Uiso 1 1 calc R . .
H38C H 0.6048 0.0227 0.9665 0.065 Uiso 1 1 calc R . .
C39 C 0.4778(3) 0.12147(17) 0.9345(2) 0.0449(8) Uani 1 1 d . . .
H39A H 0.5191 0.1142 1.0059 0.067 Uiso 1 1 calc R . .
H39B H 0.4131 0.0970 0.9125 0.067 Uiso 1 1 calc R . .
H39C H 0.4613 0.1666 0.9229 0.067 Uiso 1 1 calc R . .
C18A C 0.1686(12) -0.2108(4) 0.2056(13) 0.079(4) Uani 0.35 1 d P A 2
H18D H 0.1529 -0.2559 0.2071 0.119 Uiso 0.35 1 calc PR A 2
H18E H 0.2423 -0.2033 0.2480 0.119 Uiso 0.35 1 calc PR A 2
H18F H 0.1537 -0.1982 0.1368 0.119 Uiso 0.35 1 calc PR A 2
C20A C 0.1429(13) -0.1871(5) 0.3564(9) 0.079(5) Uani 0.35 1 d P A 2
H20D H 0.1186 -0.1577 0.3941 0.119 Uiso 0.35 1 calc PR A 2
H20E H 0.2190 -0.1850 0.3821 0.119 Uiso 0.35 1 calc PR A 2
H20F H 0.1217 -0.2303 0.3640 0.119 Uiso 0.35 1 calc PR A 2
C19A C -0.0074(10) -0.1861(6) 0.1911(15) 0.097(7) Uani 0.35 1 d P A 2
H19D H -0.0280 -0.1721 0.1219 0.146 Uiso 0.35 1 calc PR A 2
H19E H -0.0524 -0.1660 0.2191 0.146 Uiso 0.35 1 calc PR A 2
H19F H -0.0144 -0.2322 0.1927 0.146 Uiso 0.35 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O2 Hf1 O1 93.15(7) . . ?
O2 Hf1 O3 97.11(7) . . ?
O1 Hf1 O3 111.42(7) . . ?
O2 Hf1 O4 167.39(7) . . ?
O1 Hf1 O4 92.63(7) . . ?
O3 Hf1 O4 91.19(7) . . ?
O2 Hf1 N1 84.23(7) . . ?
O1 Hf1 N1 169.24(7) . . ?
O3 Hf1 N1 79.30(6) . . ?
O4 Hf1 N1 88.02(7) . . ?
O2 Hf1 N2 89.29(7) . . ?
O1 Hf1 N2 96.83(7) . . ?
O3 Hf1 N2 150.52(6) . . ?
O4 Hf1 N2 78.89(6) . . ?
N1 Hf1 N2 72.74(7) . . ?
C1 O1 Hf1 135.44(16) . . ?
C21 N1 C22 118.9(2) . . ?
C21 N1 Hf1 127.15(16) . . ?
C22 N1 Hf1 113.89(14) . . ?
O1 C1 C3 111.2(3) . . ?
O1 C1 C2 108.9(2) . . ?
C3 C1 C2 112.1(3) . . ?
O1 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C4 O2 Hf1 158.49(16) . . ?
C23 N2 C24 109.60(18) . . ?
C23 N2 C25 110.15(18) . . ?
C24 N2 C25 106.95(18) . . ?
C23 N2 Hf1 110.98(14) . . ?
C24 N2 Hf1 109.26(14) . . ?
C25 N2 Hf1 109.81(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 Hf1 138.48(14) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 O4 Hf1 144.55(15) . . ?
O2 C4 C5 109.6(2) . . ?
O2 C4 C6 109.3(2) . . ?
C5 C4 C6 112.5(3) . . ?
O2 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C6 C4 H4 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 120.8(2) . . ?
O3 C7 C12 120.6(2) . . ?
C8 C7 C12 118.7(2) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 C21 116.2(2) . . ?
C7 C8 C21 123.4(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 116.4(2) . . ?
C9 C10 C17 122.7(2) . . ?
C11 C10 C17 120.8(2) . . ?
C12 C11 C10 124.9(2) . . ?
C12 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C11 C12 C7 117.5(2) . . ?
C11 C12 C13 121.5(2) . . ?
C7 C12 C13 120.9(2) . . ?
C16 C13 C12 111.6(2) . . ?
C16 C13 C15 107.1(2) . . ?
C12 C13 C15 110.2(2) . . ?
C16 C13 C14 107.5(2) . . ?
C12 C13 C14 110.0(2) . . ?
C15 C13 C14 110.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C18 128.6(6) . . ?
C19A C17 C20A 117.6(10) . . ?
C18 C17 C20A 50.1(7) . . ?
C19A C17 C19 45.5(9) . . ?
C18 C17 C19 109.9(5) . . ?
C20A C17 C19 143.6(5) . . ?
C19A C17 C10 116.2(5) . . ?
C18 C17 C10 114.8(3) . . ?
C20A C17 C10 106.9(4) . . ?
C19 C17 C10 109.5(3) . . ?
C19A C17 C20 61.5(10) . . ?
C18 C17 C20 107.6(4) . . ?
C20A C17 C20 63.5(7) . . ?
C19 C17 C20 106.4(4) . . ?
C10 C17 C20 108.3(3) . . ?
C19A C17 C18A 107.1(10) . . ?
C18 C17 C18A 50.9(6) . . ?
C20A C17 C18A 100.9(9) . . ?
C19 C17 C18A 66.3(7) . . ?
C10 C17 C18A 106.5(4) . . ?
C20 C17 C18A 144.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
N1 C21 C8 126.2(2) . . ?
N1 C21 H21 116.9 . . ?
C8 C21 H21 116.9 . . ?
N1 C22 C23 106.71(19) . . ?
N1 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
N1 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
N2 C23 C22 111.09(19) . . ?
N2 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N2 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 116.56(19) . . ?
N2 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
N2 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C31 C26 C27 120.4(2) . . ?
C31 C26 C25 119.8(2) . . ?
C27 C26 C25 119.7(2) . . ?
O4 C27 C26 118.8(2) . . ?
O4 C27 C28 121.7(2) . . ?
C26 C27 C28 119.5(2) . . ?
C29 C28 C27 117.3(2) . . ?
C29 C28 C32 121.5(2) . . ?
C27 C28 C32 121.1(2) . . ?
C30 C29 C28 124.2(2) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C31 C30 C29 117.1(2) . . ?
C31 C30 C36 123.2(2) . . ?
C29 C30 C36 119.7(2) . . ?
C30 C31 C26 121.3(2) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C34 C32 C28 109.6(2) . . ?
C34 C32 C33 110.3(2) . . ?
C28 C32 C33 110.2(2) . . ?
C34 C32 C35 107.4(2) . . ?
C28 C32 C35 110.8(2) . . ?
C33 C32 C35 108.5(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 108.7(2) . . ?
C37 C36 C39 108.9(2) . . ?
C38 C36 C39 108.0(3) . . ?
C37 C36 C30 112.1(2) . . ?
C38 C36 C30 109.4(2) . . ?
C39 C36 C30 109.7(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 O2 1.9521(17) . ?
Hf1 O1 1.9739(16) . ?
Hf1 O3 2.0168(16) . ?
Hf1 O4 2.0471(16) . ?
Hf1 N1 2.3087(19) . ?
Hf1 N2 2.399(2) . ?
O1 C1 1.401(3) . ?
N1 C21 1.277(3) . ?
N1 C22 1.470(3) . ?
C1 C3 1.486(5) . ?
C1 C2 1.528(5) . ?
C1 H1 1.0000 . ?
O2 C4 1.407(3) . ?
N2 C23 1.493(3) . ?
N2 C24 1.494(3) . ?
N2 C25 1.500(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.328(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C27 1.332(3) . ?
C4 C5 1.510(4) . ?
C4 C6 1.510(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.414(3) . ?
C7 C12 1.423(3) . ?
C8 C9 1.411(3) . ?
C8 C21 1.454(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(3) . ?
C10 C17 1.536(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.537(3) . ?
C13 C16 1.535(4) . ?
C13 C15 1.537(3) . ?
C13 C14 1.538(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19A 1.395(11) . ?
C17 C18 1.481(6) . ?
C17 C20A 1.504(12) . ?
C17 C19 1.513(6) . ?
C17 C20 1.567(6) . ?
C17 C18A 1.647(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.521(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.402(3) . ?
C26 C27 1.405(3) . ?
C27 C28 1.417(3) . ?
C28 C29 1.398(3) . ?
C28 C32 1.537(4) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(4) . ?
C30 C36 1.542(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.537(4) . ?
C32 C33 1.539(4) . ?
C32 C35 1.544(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.525(4) . ?
C36 C38 1.536(4) . ?
C36 C39 1.540(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
