#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051863.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_7051863
loop_
_publ_author_name
'Quillian, Brandon'
'Wang, Yuzhong'
'Wei, Pingrong'
'Robinson, Gregory H.'
_publ_section_title
;
 Organometallic compounds containing new Hf--Ga and Hf--In bonds:
 Cp2Hf(ER)2 (Cp = C5H5; E = Ga, In; R = --C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              774
_journal_paper_doi               10.1039/b718429h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C86 H118 Hf In2 O'
_chemical_formula_weight         1575.94
_chemical_name_systematic
;

?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.748(4)
_cell_length_b                   17.855(5)
_cell_length_c                   29.708(8)
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.729
_cell_measurement_theta_min      2.203
_cell_volume                     8353(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.2256
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            64198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            black-blue
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.771
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0653
_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)+(0.0764P)²+37.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                2891
_reflns_number_total             7353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718429h.txt
_cod_data_source_block           j1
_cod_original_cell_volume        8354(4)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7051863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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 0.0000 0.22980(4) 0.7500 0.0461(2) Uani 1 2 d S . .
In1 In 0.00240(8) 0.12539(5) 0.68121(3) 0.0485(3) Uani 1 1 d . . .
C1 C 0.0140(9) 0.0561(7) 0.6206(4) 0.045(3) Uani 1 1 d . . .
C2 C -0.0537(9) 0.0115(8) 0.6056(4) 0.051(4) Uani 1 1 d . . .
C3 C -0.0450(9) -0.0361(8) 0.5707(4) 0.052(4) Uani 1 1 d . . .
H3 H -0.0901 -0.0665 0.5620 0.062 Uiso 1 1 calc R . .
C4 C 0.0320(9) -0.0397(8) 0.5476(5) 0.051(4) Uani 1 1 d . . .
H4 H 0.0378 -0.0732 0.5239 0.061 Uiso 1 1 calc R . .
C5 C 0.0992(8) 0.0050(8) 0.5590(4) 0.052(4) Uani 1 1 d . . .
H5 H 0.1497 0.0029 0.5428 0.062 Uiso 1 1 calc R . .
C6 C 0.0907(8) 0.0533(8) 0.5951(4) 0.048(3) Uani 1 1 d . . .
C7 C 0.1635(10) 0.1055(9) 0.6060(5) 0.050(4) Uani 1 1 d . . .
C8 C 0.1608(10) 0.1783(10) 0.5889(5) 0.061(5) Uani 1 1 d . . .
C9 C 0.2321(11) 0.2244(9) 0.5965(5) 0.072(5) Uani 1 1 d . . .
H9 H 0.2323 0.2728 0.5849 0.086 Uiso 1 1 calc R . .
C10 C 0.2999(11) 0.2002(11) 0.6201(5) 0.071(5) Uani 1 1 d . . .
C11 C 0.3015(10) 0.1300(10) 0.6363(5) 0.068(5) Uani 1 1 d . . .
H11 H 0.3494 0.1141 0.6518 0.081 Uiso 1 1 calc R . .
C12 C 0.2342(11) 0.0798(11) 0.6307(5) 0.065(5) Uani 1 1 d . . .
C13 C 0.2397(9) 0.0011(9) 0.6476(6) 0.065(4) Uani 1 1 d . . .
H13 H 0.1837 -0.0218 0.6435 0.079 Uiso 1 1 calc R . .
C14 C 0.3026(10) -0.0457(10) 0.6220(6) 0.108(7) Uani 1 1 d . . .
H14A H 0.3020 -0.0959 0.6335 0.162 Uiso 1 1 calc R . .
H14B H 0.3584 -0.0248 0.6254 0.162 Uiso 1 1 calc R . .
H14C H 0.2875 -0.0462 0.5907 0.162 Uiso 1 1 calc R . .
C15 C 0.2616(14) -0.0038(11) 0.6968(6) 0.116(8) Uani 1 1 d . . .
H15A H 0.2212 0.0246 0.7139 0.174 Uiso 1 1 calc R . .
H15B H 0.3175 0.0160 0.7016 0.174 Uiso 1 1 calc R . .
H15C H 0.2600 -0.0552 0.7062 0.174 Uiso 1 1 calc R . .
C16 C 0.3743(17) 0.2566(19) 0.6284(8) 0.128(9) Uani 1 1 d . . .
H16 H 0.4108 0.2156 0.6387 0.5(5) Uiso 1 1 calc R . .
C17 C 0.4243(19) 0.2667(18) 0.5922(9) 0.24(2) Uani 1 1 d . . .
H17A H 0.4059 0.2343 0.5683 0.360 Uiso 1 1 calc R . .
H17B H 0.4820 0.2552 0.6000 0.360 Uiso 1 1 calc R . .
H17C H 0.4207 0.3179 0.5825 0.360 Uiso 1 1 calc R . .
C18 C 0.3775(15) 0.2879(14) 0.6691(9) 0.172(12) Uani 1 1 d . . .
H18A H 0.3329 0.2677 0.6875 0.258 Uiso 1 1 calc R . .
H18B H 0.3703 0.3411 0.6664 0.258 Uiso 1 1 calc R . .
H18C H 0.4314 0.2774 0.6827 0.258 Uiso 1 1 calc R . .
C19 C 0.0882(10) 0.2072(9) 0.5608(6) 0.070(5) Uani 1 1 d . . .
H19 H 0.0404 0.1727 0.5647 0.084 Uiso 1 1 calc R . .
C20 C 0.0580(13) 0.2841(10) 0.5742(7) 0.127(8) Uani 1 1 d . . .
H20A H 0.0119 0.2990 0.5550 0.190 Uiso 1 1 calc R . .
H20B H 0.1038 0.3192 0.5712 0.190 Uiso 1 1 calc R . .
H20C H 0.0390 0.2832 0.6049 0.190 Uiso 1 1 calc R . .
C21 C 0.1144(14) 0.2042(11) 0.5113(6) 0.123(8) Uani 1 1 d . . .
H21A H 0.0685 0.2218 0.4929 0.184 Uiso 1 1 calc R . .
H21B H 0.1279 0.1535 0.5033 0.184 Uiso 1 1 calc R . .
H21C H 0.1633 0.2354 0.5067 0.184 Uiso 1 1 calc R . .
C22 C -0.1410(8) 0.0234(9) 0.6286(4) 0.049(4) Uani 1 1 d . . .
C23 C -0.1919(11) 0.0840(10) 0.6142(6) 0.062(5) Uani 1 1 d . . .
C24 C -0.2696(11) 0.0924(11) 0.6354(6) 0.079(6) Uani 1 1 d . . .
H24 H -0.3046 0.1319 0.6270 0.094 Uiso 1 1 calc R . .
C25 C -0.2972(10) 0.0433(11) 0.6691(6) 0.072(5) Uani 1 1 d . . .
C26 C -0.2465(11) -0.0134(11) 0.6798(6) 0.082(6) Uani 1 1 d . . .
H26 H -0.2648 -0.0466 0.7019 0.099 Uiso 1 1 calc R . .
C27 C -0.1677(9) -0.0261(9) 0.6601(5) 0.057(4) Uani 1 1 d . . .
C28 C -0.1158(10) -0.0942(10) 0.6737(6) 0.078(5) Uani 1 1 d . . .
H28 H -0.0574 -0.0870 0.6631 0.094 Uiso 1 1 calc R . .
C29 C -0.1527(13) -0.1660(10) 0.6505(7) 0.122(8) Uani 1 1 d . . .
H29A H -0.1200 -0.2089 0.6593 0.183 Uiso 1 1 calc R . .
H29B H -0.1499 -0.1602 0.6184 0.183 Uiso 1 1 calc R . .
H29C H -0.2107 -0.1728 0.6594 0.183 Uiso 1 1 calc R . .
C30 C -0.1129(14) -0.1083(12) 0.7248(7) 0.132(9) Uani 1 1 d . . .
H30A H -0.0794 -0.1521 0.7308 0.199 Uiso 1 1 calc R . .
H30B H -0.1696 -0.1158 0.7358 0.199 Uiso 1 1 calc R . .
H30C H -0.0880 -0.0658 0.7395 0.199 Uiso 1 1 calc R . .
C31 C -0.3830(13) 0.0532(16) 0.6920(8) 0.132(9) Uani 1 1 d . . .
H31 H -0.3808 0.0188 0.7177 0.158 Uiso 1 1 calc R . .
C32 C -0.3891(14) 0.1318(13) 0.7138(8) 0.157(11) Uani 1 1 d . . .
H32A H -0.3394 0.1408 0.7317 0.235 Uiso 1 1 calc R . .
H32B H -0.4387 0.1342 0.7325 0.235 Uiso 1 1 calc R . .
H32C H -0.3930 0.1691 0.6906 0.235 Uiso 1 1 calc R . .
C33 C -0.4509(13) 0.0236(19) 0.6640(12) 0.236(18) Uani 1 1 d . . .
H33A H -0.5044 0.0303 0.6790 0.354 Uiso 1 1 calc R . .
H33B H -0.4415 -0.0288 0.6587 0.354 Uiso 1 1 calc R . .
H33C H -0.4517 0.0498 0.6357 0.354 Uiso 1 1 calc R . .
C34 C -0.1674(11) 0.1333(12) 0.5747(6) 0.080(6) Uani 1 1 d . . .
H34 H -0.1076 0.1232 0.5680 0.096 Uiso 1 1 calc R . .
C35 C -0.1743(15) 0.2157(12) 0.5862(7) 0.124(9) Uani 1 1 d . . .
H35A H -0.1402 0.2263 0.6122 0.187 Uiso 1 1 calc R . .
H35B H -0.2324 0.2279 0.5924 0.187 Uiso 1 1 calc R . .
H35C H -0.1545 0.2450 0.5612 0.187 Uiso 1 1 calc R . .
C36 C -0.2168(14) 0.1137(11) 0.5340(6) 0.118(8) Uani 1 1 d . . .
H36A H -0.1995 0.1452 0.5095 0.177 Uiso 1 1 calc R . .
H36B H -0.2762 0.1210 0.5398 0.177 Uiso 1 1 calc R . .
H36C H -0.2067 0.0622 0.5264 0.177 Uiso 1 1 calc R . .
C37 C -0.094(3) 0.3370(16) 0.7474(17) 0.070(7) Uani 0.50 1 d PDU A 1
H37 H -0.0655 0.3824 0.7440 0.084 Uiso 0.50 1 calc PR A 1
C38 C -0.114(3) 0.301(3) 0.7878(12) 0.076(8) Uani 0.50 1 d PDU A 1
H38 H -0.1047 0.3201 0.8164 0.091 Uiso 0.50 1 calc PR A 1
C39 C -0.152(4) 0.230(3) 0.7791(15) 0.075(9) Uani 0.50 1 d PDU A 1
H39 H -0.1697 0.1951 0.8001 0.090 Uiso 0.50 1 calc PR A 1
C40 C -0.156(4) 0.224(2) 0.7320(15) 0.076(8) Uani 0.50 1 d PDU A 1
H40 H -0.1759 0.1823 0.7165 0.091 Uiso 0.50 1 calc PR A 1
C41 C -0.126(4) 0.288(3) 0.7121(10) 0.078(8) Uani 0.50 1 d PDU A 1
H41 H -0.1266 0.2988 0.6814 0.094 Uiso 0.50 1 calc PR A 1
C37' C -0.103(3) 0.3282(19) 0.7670(15) 0.080(9) Uani 0.50 1 d PDU B 2
H37' H -0.0867 0.3740 0.7789 0.096 Uiso 0.50 1 calc PR B 2
C38' C -0.130(3) 0.264(3) 0.7909(10) 0.075(9) Uani 0.50 1 d PDU B 2
H38' H -0.1292 0.2596 0.8221 0.090 Uiso 0.50 1 calc PR B 2
C39' C -0.157(3) 0.209(2) 0.7606(15) 0.072(8) Uani 0.50 1 d PDU B 2
H39' H -0.1788 0.1618 0.7679 0.086 Uiso 0.50 1 calc PR B 2
C40' C -0.145(4) 0.238(3) 0.7171(13) 0.080(9) Uani 0.50 1 d PDU B 2
H40' H -0.1597 0.2134 0.6905 0.096 Uiso 0.50 1 calc PR B 2
C41' C -0.108(4) 0.307(3) 0.7198(12) 0.085(9) Uani 0.50 1 d PDU B 2
H41' H -0.0892 0.3362 0.6957 0.101 Uiso 0.50 1 calc PR B 2
O1 O 0.0000 0.5000 0.5000 0.150 Uiso 1 2 d S . .
C42 C -0.0738 0.4632 0.5124 0.160 Uiso 0.50 1 d P C 1
H42A H -0.1068 0.4761 0.4859 0.192 Uiso 0.50 1 calc PR C 1
H42B H -0.0542 0.4128 0.5061 0.192 Uiso 0.50 1 calc PR C 1
C43 C -0.1389 0.4442 0.5386 0.160 Uiso 0.50 1 d P C 1
H43A H -0.1737 0.4082 0.5233 0.240 Uiso 0.50 1 calc PR C 1
H43B H -0.1720 0.4879 0.5453 0.240 Uiso 0.50 1 calc PR C 1
H43C H -0.1179 0.4228 0.5661 0.240 Uiso 0.50 1 calc PR C 1
C42' C -0.0466 0.4513 0.4738 0.160 Uiso 0.50 1 d P C 2
H42C H -0.0549 0.4742 0.4445 0.192 Uiso 0.50 1 calc PR C 2
H42D H -0.0132 0.4063 0.4693 0.192 Uiso 0.50 1 calc PR C 2
C43' C -0.1241 0.4307 0.4901 0.160 Uiso 0.50 1 d P C 2
H43D H -0.1508 0.3970 0.4693 0.240 Uiso 0.50 1 calc PR C 2
H43E H -0.1589 0.4744 0.4938 0.240 Uiso 0.50 1 calc PR C 2
H43F H -0.1171 0.4063 0.5186 0.240 Uiso 0.50 1 calc PR C 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'
In In -0.7276 1.3100 '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'
O O 0.0106 0.0060 '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
C41' Hf1 C37 24.1(13) 3_556 3_556 ?
C41' Hf1 C40' 32.9(9) 3_556 3_556 ?
C37 Hf1 C40' 51.9(14) 3_556 3_556 ?
C41' Hf1 C38' 56.2(12) 3_556 3_556 ?
C37 Hf1 C38' 46.3(12) 3_556 3_556 ?
C40' Hf1 C38' 54.3(13) 3_556 3_556 ?
C41' Hf1 C38 49.4(12) 3_556 3_556 ?
C37 Hf1 C38 33.3(8) 3_556 3_556 ?
C40' Hf1 C38 58.7(15) 3_556 3_556 ?
C38' Hf1 C38 16.2(10) 3_556 3_556 ?
C41' Hf1 C39' 55.3(12) 3_556 3_556 ?
C37 Hf1 C39' 61.6(13) 3_556 3_556 ?
C40' Hf1 C39' 32.5(9) 3_556 3_556 ?
C38' Hf1 C39' 32.9(9) 3_556 3_556 ?
C38 Hf1 C39' 46.0(13) 3_556 3_556 ?
C41' Hf1 C37' 35.0(9) 3_556 3_556 ?
C37 Hf1 C37' 14.7(10) 3_556 3_556 ?
C40' Hf1 C37' 55.3(12) 3_556 3_556 ?
C38' Hf1 C37' 33.3(9) 3_556 3_556 ?
C38 Hf1 C37' 18.9(10) 3_556 3_556 ?
C39' Hf1 C37' 55.2(11) 3_556 3_556 ?
C41' Hf1 C40 40.8(15) 3_556 3_556 ?
C37 Hf1 C40 55.3(11) 3_556 3_556 ?
C40' Hf1 C40 12.2(10) 3_556 3_556 ?
C38' Hf1 C40 45.9(13) 3_556 3_556 ?
C38 Hf1 C40 53.6(12) 3_556 3_556 ?
C39' Hf1 C40 20.4(10) 3_556 3_556 ?
C37' Hf1 C40 54.8(15) 3_556 3_556 ?
C41' Hf1 C39 56.8(15) 3_556 3_556 ?
C37 Hf1 C39 55.6(11) 3_556 3_556 ?
C40' Hf1 C39 43.1(13) 3_556 3_556 ?
C38' Hf1 C39 18.0(11) 3_556 3_556 ?
C38 Hf1 C39 32.7(9) 3_556 3_556 ?
C39' Hf1 C39 15.3(10) 3_556 3_556 ?
C37' Hf1 C39 45.7(13) 3_556 3_556 ?
C40 Hf1 C39 32.3(9) 3_556 3_556 ?
C41' Hf1 C41 11.3(13) 3_556 3_556 ?
C37 Hf1 C41 34.3(9) 3_556 3_556 ?
C40' Hf1 C41 22.2(13) 3_556 3_556 ?
C38' Hf1 C41 57.3(13) 3_556 3_556 ?
C38 Hf1 C41 54.2(11) 3_556 3_556 ?
C39' Hf1 C41 48.9(12) 3_556 3_556 ?
C37' Hf1 C41 42.9(16) 3_556 3_556 ?
C40 Hf1 C41 31.7(9) 3_556 3_556 ?
C39 Hf1 C41 53.7(12) 3_556 3_556 ?
C41' Hf1 In1 131.6(10) 3_556 . ?
C37 Hf1 In1 123.3(11) 3_556 . ?
C40' Hf1 In1 108.4(11) 3_556 . ?
C38' Hf1 In1 78.0(10) 3_556 . ?
C38 Hf1 In1 89.9(12) 3_556 . ?
C39' Hf1 In1 78.1(9) 3_556 . ?
C37' Hf1 In1 108.8(10) 3_556 . ?
C40 Hf1 In1 96.7(10) 3_556 . ?
C39 Hf1 In1 74.8(10) 3_556 . ?
C41 Hf1 In1 126.9(9) 3_556 . ?
C41' Hf1 In1 97.2(12) 3_556 3_556 ?
C37 Hf1 In1 121.2(11) 3_556 3_556 ?
C40' Hf1 In1 76.1(10) 3_556 3_556 ?
C38' Hf1 In1 123.1(11) 3_556 3_556 ?
C38 Hf1 In1 133.7(10) 3_556 3_556 ?
C39' Hf1 In1 90.3(10) 3_556 3_556 ?
C37' Hf1 In1 130.2(10) 3_556 3_556 ?
C40 Hf1 In1 80.1(10) 3_556 3_556 ?
C39 Hf1 In1 105.4(12) 3_556 3_556 ?
C41 Hf1 In1 87.7(11) 3_556 3_556 ?
In1 Hf1 In1 95.27(4) . 3_556 ?
C1 In1 Hf1 171.2(3) . . ?
C2 C1 C6 117.0(12) . . ?
C2 C1 In1 121.2(10) . . ?
C6 C1 In1 121.8(10) . . ?
C3 C2 C1 121.7(13) . . ?
C3 C2 C22 121.0(13) . . ?
C1 C2 C22 117.1(12) . . ?
C2 C3 C4 119.7(13) . . ?
C5 C4 C3 121.7(12) . . ?
C4 C5 C6 118.7(13) . . ?
C5 C6 C1 121.1(13) . . ?
C5 C6 C7 118.6(12) . . ?
C1 C6 C7 120.3(12) . . ?
C8 C7 C12 121.2(16) . . ?
C8 C7 C6 118.1(14) . . ?
C12 C7 C6 120.7(15) . . ?
C7 C8 C9 117.3(16) . . ?
C7 C8 C19 123.0(14) . . ?
C9 C8 C19 119.6(16) . . ?
C10 C9 C8 121.8(16) . . ?
C11 C10 C9 120.0(16) . . ?
C11 C10 C16 122(2) . . ?
C9 C10 C16 118(2) . . ?
C10 C11 C12 122.8(17) . . ?
C11 C12 C7 116.9(17) . . ?
C11 C12 C13 121.2(16) . . ?
C7 C12 C13 121.8(16) . . ?
C14 C13 C12 113.0(15) . . ?
C14 C13 C15 108.0(15) . . ?
C12 C13 C15 113.2(15) . . ?
C17 C16 C18 130(2) . . ?
C17 C16 C10 114(2) . . ?
C18 C16 C10 116(2) . . ?
C8 C19 C20 113.9(15) . . ?
C8 C19 C21 108.4(15) . . ?
C20 C19 C21 111.8(15) . . ?
C27 C22 C23 122.2(14) . . ?
C27 C22 C2 119.4(14) . . ?
C23 C22 C2 118.4(13) . . ?
C24 C23 C22 116.5(16) . . ?
C24 C23 C34 121.0(16) . . ?
C22 C23 C34 122.3(16) . . ?
C23 C24 C25 122.2(17) . . ?
C26 C25 C24 117.5(16) . . ?
C26 C25 C31 120.9(18) . . ?
C24 C25 C31 121.5(19) . . ?
C25 C26 C27 124.0(18) . . ?
C22 C27 C26 117.5(16) . . ?
C22 C27 C28 122.6(14) . . ?
C26 C27 C28 119.8(15) . . ?
C27 C28 C30 114.2(15) . . ?
C27 C28 C29 109.7(14) . . ?
C30 C28 C29 108.2(16) . . ?
C33 C31 C25 111(2) . . ?
C33 C31 C32 122(2) . . ?
C25 C31 C32 110(2) . . ?
C36 C34 C23 111.1(16) . . ?
C36 C34 C35 112.2(17) . . ?
C23 C34 C35 111.8(16) . . ?
C38 C37 C41 105(2) . . ?
C39 C38 C37 111(3) . . ?
C38 C39 C40 106(3) . . ?
C39 C40 C41 110(3) . . ?
C40 C41 C37 108(2) . . ?
C38' C37' C41' 105(2) . . ?
C39' C38' C37' 110(3) . . ?
C40' C39' C38' 107(3) . . ?
C39' C40' C41' 110(3) . . ?
C40' C41' C37' 108(3) . . ?
C42' O1 C42' 180.0 5_566 . ?
C42' O1 C42 53.432(12) 5_566 5_566 ?
C42' O1 C42 126.568(12) . 5_566 ?
C42' O1 C42 126.568(12) 5_566 . ?
C42' O1 C42 53.432(12) . . ?
C42 O1 C42 180.0 5_566 . ?
C43 C42 O1 157.326(5) . . ?
C43' C42' O1 116.493(12) . . ?
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 C41' 2.37(6) 3_556 ?
Hf1 C37 2.42(4) 3_556 ?
Hf1 C40' 2.49(6) 3_556 ?
Hf1 C38' 2.46(5) 3_556 ?
Hf1 C38 2.47(4) 3_556 ?
Hf1 C39' 2.52(5) 3_556 ?
Hf1 C37' 2.45(5) 3_556 ?
Hf1 C40 2.51(5) 3_556 ?
Hf1 C39 2.54(5) 3_556 ?
Hf1 C41 2.51(6) 3_556 ?
Hf1 In1 2.7665(10) . ?
Hf1 In1 2.7665(10) 3_556 ?
In1 C1 2.192(13) . ?
C1 C2 1.403(17) . ?
C1 C6 1.428(17) . ?
C2 C3 1.348(18) . ?
C2 C22 1.549(17) . ?
C3 C4 1.394(17) . ?
C4 C5 1.367(17) . ?
C5 C6 1.382(17) . ?
C6 C7 1.515(19) . ?
C7 C8 1.40(2) . ?
C7 C12 1.41(2) . ?
C8 C9 1.41(2) . ?
C8 C19 1.51(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.34(2) . ?
C10 C16 1.56(3) . ?
C11 C12 1.40(2) . ?
C12 C13 1.50(2) . ?
C13 C14 1.50(2) . ?
C13 C15 1.51(2) . ?
C16 C17 1.34(3) . ?
C16 C18 1.33(3) . ?
C19 C20 1.51(2) . ?
C19 C21 1.53(2) . ?
C22 C27 1.355(18) . ?
C22 C23 1.414(19) . ?
C23 C24 1.38(2) . ?
C23 C34 1.52(2) . ?
C24 C25 1.40(2) . ?
C25 C26 1.33(2) . ?
C25 C31 1.52(2) . ?
C26 C27 1.39(2) . ?
C27 C28 1.52(2) . ?
C28 C30 1.54(2) . ?
C28 C29 1.57(2) . ?
C31 C33 1.46(3) . ?
C31 C32 1.55(3) . ?
C34 C36 1.48(2) . ?
C34 C35 1.51(2) . ?
C37 C38 1.40(3) . ?
C37 C41 1.46(3) . ?
C38 C39 1.41(3) . ?
C39 C40 1.40(3) . ?
C40 C41 1.37(3) . ?
C37' C38' 1.40(3) . ?
C37' C41' 1.45(3) . ?
C38' C39' 1.41(3) . ?
C39' C40' 1.40(3) . ?
C40' C41' 1.38(3) . ?
O1 C42' 1.3786(2) 5_566 ?
O1 C42' 1.3786(2) . ?
O1 C42 1.3850(3) 5_566 ?
O1 C42 1.3850(3) . ?
C42 C43 1.3312(2) . ?
C42' C43' 1.3636(3) . ?
