#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006727.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_7006727
loop_
_publ_author_name
'Chmura, Amanda J.'
'Davidson, Matthew G.'
'Jones, Matthew D.'
'Lunn, Matthew D.'
'Mahon, Mary F.'
_publ_section_title
;
 Group 4 complexes of amine bis(phenolate)s and their application for
 the ring opening polymerisation of cyclic esters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              887
_journal_page_last               889
_journal_paper_doi               10.1039/b513345a
_journal_year                    2006
_chemical_formula_moiety         '2(C38 H46 Hf N2 O4), C6 H14, C7 '
_chemical_formula_sum            'C89 H106 Hf2 N4 O8'
_chemical_formula_weight         1716.76
_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
_cell_angle_alpha                97.3500(10)
_cell_angle_beta                 96.4400(10)
_cell_angle_gamma                118.2500(10)
_cell_formula_units_Z            1
_cell_length_a                   12.63600(10)
_cell_length_b                   12.72600(10)
_cell_length_c                   14.74600(10)
_cell_measurement_reflns_used    52791
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.91
_cell_volume                     2030.76(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'nonis 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38403
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       diamond
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         12228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0305
_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)+(0.0321P)²+1.1974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                11048
_reflns_number_total             12228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513345a.txt
_cod_data_source_block           Hf(1a)2
_cod_original_cell_volume        2030.69(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006727
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.209987(8) 0.242380(8) 0.252522(6) 0.02080(4) Uani 1 1 d . . .
O1 O 0.27925(16) 0.36466(15) 0.37281(11) 0.0254(4) Uani 1 1 d . . .
N1 N 0.24934(18) 0.41979(18) 0.19664(13) 0.0217(4) Uani 1 1 d . . .
C1 C 0.3001(2) 0.4761(2) 0.41075(16) 0.0229(4) Uani 1 1 d . . .
O2 O 0.16073(17) 0.16851(15) 0.11539(11) 0.0286(4) Uani 1 1 d . . .
N2 N 0.14426(19) 0.05158(18) 0.29628(14) 0.0237(4) Uani 1 1 d . . .
C2 C 0.2724(2) 0.5438(2) 0.35514(16) 0.0232(4) Uani 1 1 d . . .
O3 O 0.03987(16) 0.20036(16) 0.26673(12) 0.0278(4) Uani 1 1 d . . .
C3 C 0.3000(2) 0.6619(2) 0.39427(19) 0.0290(5) Uani 1 1 d . . .
H3 H 0.2819 0.7082 0.3559 0.035 Uiso 1 1 calc R . .
O4 O 0.36933(15) 0.24162(16) 0.25773(13) 0.0275(4) Uani 1 1 d . . .
C4 C 0.3532(2) 0.7133(2) 0.48762(19) 0.0319(6) Uani 1 1 d . . .
C5 C 0.3776(2) 0.6435(2) 0.54241(18) 0.0320(6) Uani 1 1 d . . .
H5 H 0.4133 0.6775 0.6066 0.038 Uiso 1 1 calc R . .
C6 C 0.3515(2) 0.5246(2) 0.50637(16) 0.0262(5) Uani 1 1 d . . .
C7 C 0.3775(3) 0.4504(3) 0.56718(18) 0.0341(6) Uani 1 1 d . . .
H7A H 0.4250 0.5021 0.6284 0.051 Uiso 1 1 calc R . .
H7B H 0.4246 0.4174 0.5380 0.051 Uiso 1 1 calc R . .
H7C H 0.3001 0.3831 0.5748 0.051 Uiso 1 1 calc R . .
C8 C 0.3816(3) 0.8413(3) 0.5283(2) 0.0476(8) Uani 1 1 d . . .
H8A H 0.4080 0.8922 0.4818 0.071 Uiso 1 1 calc R . .
H8B H 0.4471 0.8757 0.5838 0.071 Uiso 1 1 calc R . .
H8C H 0.3079 0.8390 0.5455 0.071 Uiso 1 1 calc R . .
C9 C 0.2042(2) 0.4892(2) 0.25599(16) 0.0250(5) Uani 1 1 d . . .
H9A H 0.2078 0.5558 0.2259 0.030 Uiso 1 1 calc R . .
H9B H 0.1170 0.4336 0.2566 0.030 Uiso 1 1 calc R . .
C10 C 0.3817(2) 0.4984(2) 0.19864(18) 0.0267(5) Uani 1 1 d . . .
H10A H 0.4100 0.4540 0.1579 0.040 Uiso 1 1 calc R . .
H10B H 0.4277 0.5207 0.2626 0.040 Uiso 1 1 calc R . .
H10C H 0.3949 0.5724 0.1768 0.040 Uiso 1 1 calc R . .
C11 C 0.1782(2) 0.3895(2) 0.09944(16) 0.0271(5) Uani 1 1 d . . .
H11A H 0.0899 0.3400 0.0998 0.033 Uiso 1 1 calc R . .
H11B H 0.1916 0.4663 0.0811 0.033 Uiso 1 1 calc R . .
C12 C 0.2105(2) 0.3215(2) 0.02708(16) 0.0250(5) Uani 1 1 d . . .
C13 C 0.2477(2) 0.3649(2) -0.05212(17) 0.0292(5) Uani 1 1 d . . .
H13 H 0.2600 0.4430 -0.0584 0.035 Uiso 1 1 calc R . .
C14 C 0.2674(2) 0.2960(2) -0.12227(17) 0.0309(5) Uani 1 1 d . . .
C15 C 0.2496(2) 0.1825(2) -0.11109(17) 0.0316(6) Uani 1 1 d . . .
H15 H 0.2625 0.1348 -0.1589 0.038 Uiso 1 1 calc R . .
C16 C 0.2135(2) 0.1357(2) -0.03215(17) 0.0290(5) Uani 1 1 d . . .
C17 C 0.1951(2) 0.2076(2) 0.03734(16) 0.0249(5) Uani 1 1 d . . .
C18 C 0.1899(3) 0.0105(3) -0.0228(2) 0.0421(7) Uani 1 1 d . . .
H18A H 0.2374 0.0159 0.0367 0.063 Uiso 1 1 calc R . .
H18B H 0.2146 -0.0237 -0.0743 0.063 Uiso 1 1 calc R . .
H18C H 0.1024 -0.0424 -0.0246 0.063 Uiso 1 1 calc R . .
C19 C 0.3005(3) 0.3412(3) -0.2107(2) 0.0435(7) Uani 1 1 d . . .
H19A H 0.3542 0.3129 -0.2341 0.065 Uiso 1 1 calc R . .
H19B H 0.3431 0.4305 -0.1973 0.065 Uiso 1 1 calc R . .
H19C H 0.2257 0.3094 -0.2579 0.065 Uiso 1 1 calc R . .
C20 C -0.0575(2) 0.1215(2) 0.29732(16) 0.0238(5) Uani 1 1 d . . .
C21 C -0.1682(2) 0.1222(2) 0.27977(17) 0.0272(5) Uani 1 1 d . . .
C22 C -0.2687(2) 0.0356(2) 0.31003(18) 0.0302(5) Uani 1 1 d . . .
H22 H -0.3446 0.0347 0.2979 0.036 Uiso 1 1 calc R . .
C23 C -0.2613(3) -0.0497(2) 0.35758(18) 0.0311(5) Uani 1 1 d . . .
C24 C -0.1492(2) -0.0459(2) 0.37564(17) 0.0291(5) Uani 1 1 d . . .
H24 H -0.1423 -0.1027 0.4083 0.035 Uiso 1 1 calc R . .
C25 C -0.0464(2) 0.0390(2) 0.34714(16) 0.0264(5) Uani 1 1 d . . .
C26 C -0.1755(3) 0.2170(2) 0.23275(19) 0.0321(5) Uani 1 1 d . . .
H26A H -0.2597 0.2027 0.2238 0.048 Uiso 1 1 calc R . .
H26B H -0.1517 0.2122 0.1720 0.048 Uiso 1 1 calc R . .
H26C H -0.1201 0.2982 0.2717 0.048 Uiso 1 1 calc R . .
C27 C -0.3727(3) -0.1410(3) 0.3890(2) 0.0427(7) Uani 1 1 d . . .
H27A H -0.3997 -0.0977 0.4321 0.064 Uiso 1 1 calc R . .
H27B H -0.3518 -0.1939 0.4207 0.064 Uiso 1 1 calc R . .
H27C H -0.4388 -0.1907 0.3347 0.064 Uiso 1 1 calc R . .
C28 C 0.0766(2) 0.0489(2) 0.37451(17) 0.0282(5) Uani 1 1 d . . .
H28A H 0.0651 -0.0211 0.4031 0.034 Uiso 1 1 calc R . .
H28B H 0.1285 0.1241 0.4228 0.034 Uiso 1 1 calc R . .
C29 C 0.0623(2) -0.0531(2) 0.21764(17) 0.0279(5) Uani 1 1 d . . .
H29A H 0.1086 -0.0558 0.1692 0.042 Uiso 1 1 calc R . .
H29B H -0.0063 -0.0431 0.1915 0.042 Uiso 1 1 calc R . .
H29C H 0.0308 -0.1293 0.2405 0.042 Uiso 1 1 calc R . .
C30 C 0.2517(2) 0.0377(2) 0.33332(18) 0.0300(5) Uani 1 1 d . . .
H30A H 0.3029 0.1041 0.3883 0.036 Uiso 1 1 calc R . .
H30B H 0.2209 -0.0406 0.3544 0.036 Uiso 1 1 calc R . .
C31 C 0.3299(2) 0.0406(2) 0.26355(19) 0.0294(5) Uani 1 1 d . . .
C32 C 0.3900(2) 0.1476(2) 0.22941(18) 0.0282(5) Uani 1 1 d . . .
C33 C 0.4684(2) 0.1568(2) 0.1672(2) 0.0319(5) Uani 1 1 d . . .
C34 C 0.4824(3) 0.0562(3) 0.1387(2) 0.0366(6) Uani 1 1 d . . .
H34 H 0.5350 0.0615 0.0961 0.044 Uiso 1 1 calc R . .
C35 C 0.4223(3) -0.0520(3) 0.1701(2) 0.0381(6) Uani 1 1 d . . .
C36 C 0.3470(3) -0.0576(2) 0.2330(2) 0.0346(6) Uani 1 1 d . . .
H36 H 0.3060 -0.1303 0.2559 0.041 Uiso 1 1 calc R . .
C37 C 0.4393(3) -0.1593(3) 0.1363(3) 0.0503(8) Uani 1 1 d . . .
H37A H 0.5173 -0.1303 0.1150 0.075 Uiso 1 1 calc R . .
H37B H 0.3719 -0.2159 0.0846 0.075 Uiso 1 1 calc R . .
H37C H 0.4399 -0.2013 0.1875 0.075 Uiso 1 1 calc R . .
C38 C 0.5333(3) 0.2731(3) 0.1324(2) 0.0442(7) Uani 1 1 d . . .
H38A H 0.4737 0.2819 0.0901 0.066 Uiso 1 1 calc R . .
H38B H 0.5951 0.2705 0.0989 0.066 Uiso 1 1 calc R . .
H38C H 0.5734 0.3426 0.1854 0.066 Uiso 1 1 calc R . .
C42 C -0.0076(3) 0.4367(3) 0.4929(2) 0.0450(7) Uani 1 1 d . . .
H42A H -0.0946 0.3767 0.4657 0.054 Uiso 1 1 calc R . .
H42B H 0.0418 0.4303 0.4471 0.054 Uiso 1 1 calc R . .
C43 C 0.0298(3) 0.4033(3) 0.5805(3) 0.0525(8) Uani 1 1 d . . .
H43A H -0.0195 0.4095 0.6264 0.063 Uiso 1 1 calc R . .
H43B H 0.1169 0.4627 0.6076 0.063 Uiso 1 1 calc R . .
C44 C 0.0131(4) 0.2753(3) 0.5640(4) 0.0736(13) Uani 1 1 d . . .
H44A H -0.0733 0.2157 0.5382 0.110 Uiso 1 1 calc R . .
H44B H 0.0383 0.2585 0.6233 0.110 Uiso 1 1 calc R . .
H44C H 0.0635 0.2692 0.5200 0.110 Uiso 1 1 calc R . .
C51 C 0.9880(10) 0.5406(10) 0.0784(7) 0.156(4) Uani 1 1 d . . 1
C52 C 0.9207(5) 0.4270(6) 0.0397(6) 0.097(2) Uani 1 1 d . A 1
C53 C 0.9166(11) 0.3591(10) -0.0482(13) 0.227(9) Uani 1 1 d . . 1
C57 C 1.015(2) 0.624(3) 0.1473(15) 0.223(15) Uani 0.50 1 d P . 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 0.0000 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
O1 Hf1 O3 90.72(7) . . ?
O1 Hf1 O2 161.59(7) . . ?
O3 Hf1 O2 94.05(8) . . ?
O1 Hf1 O4 90.24(7) . . ?
O3 Hf1 O4 162.42(8) . . ?
O2 Hf1 O4 90.53(8) . . ?
O1 Hf1 N1 79.96(7) . . ?
O3 Hf1 N1 94.31(7) . . ?
O2 Hf1 N1 81.95(7) . . ?
O4 Hf1 N1 103.14(7) . . ?
O1 Hf1 N2 104.92(7) . . ?
O3 Hf1 N2 79.99(7) . . ?
O2 Hf1 N2 93.43(7) . . ?
O4 Hf1 N2 82.80(7) . . ?
N1 Hf1 N2 172.44(6) . . ?
C1 O1 Hf1 141.77(15) . . ?
C10 N1 C11 109.52(19) . . ?
C10 N1 C9 109.70(18) . . ?
C11 N1 C9 105.65(18) . . ?
C10 N1 Hf1 111.77(14) . . ?
C11 N1 Hf1 111.36(14) . . ?
C9 N1 Hf1 108.64(14) . . ?
O1 C1 C2 119.9(2) . . ?
O1 C1 C6 119.8(2) . . ?
C2 C1 C6 120.3(2) . . ?
C17 O2 Hf1 135.70(15) . . ?
C29 N2 C30 108.95(19) . . ?
C29 N2 C28 109.48(19) . . ?
C30 N2 C28 107.20(18) . . ?
C29 N2 Hf1 112.46(14) . . ?
C30 N2 Hf1 111.10(15) . . ?
C28 N2 Hf1 107.49(14) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 C9 121.5(2) . . ?
C3 C2 C9 118.9(2) . . ?
C20 O3 Hf1 143.05(16) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C32 O4 Hf1 129.57(15) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C8 120.5(3) . . ?
C5 C4 C8 121.4(3) . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C7 121.4(2) . . ?
C1 C6 C7 120.5(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 N1 116.11(19) . . ?
C2 C9 H9A 108.3 . . ?
N1 C9 H9A 108.3 . . ?
C2 C9 H9B 108.3 . . ?
N1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 114.96(19) . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C17 119.4(2) . . ?
C13 C12 C11 121.9(2) . . ?
C17 C12 C11 118.5(2) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 C19 121.1(3) . . ?
C13 C14 C19 120.6(3) . . ?
C14 C15 C16 122.6(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.7(2) . . ?
C15 C16 C18 121.9(2) . . ?
C17 C16 C18 120.4(2) . . ?
O2 C17 C12 118.3(2) . . ?
O2 C17 C16 120.9(2) . . ?
C12 C17 C16 120.8(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 120.1(2) . . ?
O3 C20 C25 119.1(2) . . ?
C21 C20 C25 120.8(2) . . ?
C22 C21 C20 118.2(2) . . ?
C22 C21 C26 121.8(2) . . ?
C20 C21 C26 120.0(2) . . ?
C21 C22 C23 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C27 121.9(3) . . ?
C22 C23 C27 120.0(3) . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 118.9(2) . . ?
C24 C25 C28 121.0(2) . . ?
C20 C25 C28 120.0(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 N2 115.44(19) . . ?
C25 C28 H28A 108.4 . . ?
N2 C28 H28A 108.4 . . ?
C25 C28 H28B 108.4 . . ?
N2 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N2 113.7(2) . . ?
C31 C30 H30A 108.8 . . ?
N2 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
N2 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C30 122.6(2) . . ?
C32 C31 C30 118.2(2) . . ?
O4 C32 C33 121.1(2) . . ?
O4 C32 C31 118.5(2) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C38 122.2(3) . . ?
C32 C33 C38 119.6(2) . . ?
C33 C34 C35 122.6(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 C37 121.5(3) . . ?
C34 C35 C37 120.7(3) . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C42 C42 114.3(4) . 2_566 ?
C43 C42 H42A 108.7 . . ?
C42 C42 H42A 108.7 2_566 . ?
C43 C42 H42B 108.7 . . ?
C42 C42 H42B 108.7 2_566 . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 113.1(3) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C57 C51 C52 147(3) . . ?
C57 C51 C53 81.1(19) . 2_765 ?
C52 C51 C53 131.5(12) . 2_765 ?
C51 C52 C53 131.1(9) . . ?
C52 C53 C51 97.4(9) . 2_765 ?
C52 C53 C57 142.3(15) . 2_765 ?
C51 C53 C57 44.9(11) 2_765 2_765 ?
C51 C57 C53 54.0(13) . 2_765 ?
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 O1 1.9974(15) . ?
Hf1 O3 1.9981(18) . ?
Hf1 O2 2.0093(16) . ?
Hf1 O4 2.0109(17) . ?
Hf1 N1 2.3514(19) . ?
Hf1 N2 2.369(2) . ?
O1 C1 1.343(3) . ?
N1 C10 1.482(3) . ?
N1 C11 1.501(3) . ?
N1 C9 1.504(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.408(3) . ?
O2 C17 1.347(3) . ?
N2 C29 1.490(3) . ?
N2 C30 1.502(3) . ?
N2 C28 1.506(3) . ?
C2 C3 1.397(3) . ?
C2 C9 1.501(3) . ?
O3 C20 1.340(3) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
O4 C32 1.366(3) . ?
C4 C5 1.387(4) . ?
C4 C8 1.513(4) . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.500(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.390(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C19 1.515(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 C18 1.505(4) . ?
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 C21 1.398(4) . ?
C20 C25 1.405(3) . ?
C21 C22 1.398(4) . ?
C21 C26 1.501(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 C27 1.512(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.502(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.497(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.394(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.506(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C37 1.513(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C43 1.505(5) . ?
C42 C42 1.513(6) 2_566 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C57 1.260(18) . ?
C51 C52 1.286(9) . ?
C51 C53 1.446(18) 2_765 ?
C52 C53 1.444(18) . ?
C53 C51 1.446(18) 2_765 ?
C53 C57 1.77(3) 2_765 ?
C57 C53 1.77(3) 2_765 ?
