#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079184.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_4079184
loop_
_publ_author_name
'Semproni, Scott P.'
'Margulieux, Grant W.'
'Chirik, Paul J.'
_publ_section_title
;
 Di- and Tetrametallic Hafnocene Oxamidides Prepared from CO-Induced
 N2Bond Cleavage and Thermal Rearrangement to Hafnocene Cyanide
 Derivatives
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6278
_journal_paper_doi               10.1021/om3005542
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C92 H122 Hf4 N6 O6'
_chemical_formula_weight         2121.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.353(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1130(16)
_cell_length_b                   21.725(2)
_cell_length_c                   10.8591(10)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     4238.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38262
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.052
_refine_diff_density_max         3.406
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0364
_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)+(0.0274P)²+26.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                8198
_reflns_number_total             9671
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om3005542_si_003.cif
_cod_data_source_block           sps57
_cod_original_cell_volume        4237.9(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.6432(3) 1.0135(2) 0.4212(4) 0.0130(10) Uani 1 1 d .
C1S C -0.0165(4) 0.1866(4) -0.1455(7) 0.0449(19) Uani 1 1 d .
H1S H -0.0530 0.1774 -0.2139 0.054 Uiso 1 1 calc R
C2 C 0.6070(3) 0.9525(2) 0.3785(4) 0.0132(10) Uani 1 1 d .
C2S C 0.0237(4) 0.2397(4) -0.1464(7) 0.0410(17) Uani 1 1 d .
H2S H 0.0157 0.2671 -0.2150 0.049 Uiso 1 1 calc R
C3 C 0.7622(3) 1.0671(3) 0.3707(4) 0.0166(11) Uani 1 1 d .
C3S C 0.0766(4) 0.2532(3) -0.0456(7) 0.0394(17) Uani 1 1 d .
H3S H 0.1048 0.2901 -0.0449 0.047 Uiso 1 1 calc R
C4 C 0.8225(3) 1.1645(3) 0.4030(5) 0.0195(11) Uani 1 1 d .
C4S C 0.0879(4) 0.2132(4) 0.0531(7) 0.0426(18) Uani 1 1 d .
H4S H 0.1242 0.2231 0.1212 0.051 Uiso 1 1 calc R
C5 C 0.8946(4) 1.1408(3) 0.4751(6) 0.0307(14) Uani 1 1 d .
H5A H 0.9322 1.1735 0.4814 0.046 Uiso 1 1 calc R
H5B H 0.9126 1.1053 0.4317 0.046 Uiso 1 1 calc R
H5C H 0.8855 1.1283 0.5585 0.046 Uiso 1 1 calc R
C5S C 0.0478(4) 0.1586(4) 0.0564(7) 0.0439(18) Uani 1 1 d .
C6 C 0.8012(4) 1.2251(3) 0.4614(6) 0.0313(14) Uani 1 1 d .
H6A H 0.7980 1.2187 0.5499 0.047 Uiso 1 1 calc R
H6B H 0.7530 1.2391 0.4199 0.047 Uiso 1 1 calc R
H6C H 0.8392 1.2563 0.4519 0.047 Uiso 1 1 calc R
C6S C -0.0047(4) 0.1455(4) -0.0455(7) 0.0414(18) Uani 1 1 d .
H6S H -0.0327 0.1085 -0.0473 0.050 Uiso 1 1 calc R
C7 C 0.8321(3) 1.1775(3) 0.2686(5) 0.0249(13) Uani 1 1 d .
H7A H 0.8711 1.2084 0.2654 0.037 Uiso 1 1 calc R
H7B H 0.7851 1.1929 0.2246 0.037 Uiso 1 1 calc R
H7C H 0.8462 1.1394 0.2290 0.037 Uiso 1 1 calc R
C8 C 0.7891(3) 0.8848(3) 0.4563(5) 0.0245(13) Uani 1 1 d .
H8 H 0.7556 0.8830 0.5167 0.029 Uiso 1 1 calc R
C9 C 0.7871(3) 0.8458(3) 0.3518(6) 0.0248(12) Uani 1 1 d .
C10 C 0.8461(3) 0.8635(3) 0.2884(6) 0.0244(12) Uani 1 1 d .
H10 H 0.8591 0.8446 0.2154 0.029 Uiso 1 1 calc R
C11 C 0.8832(3) 0.9141(3) 0.3501(6) 0.0256(13) Uani 1 1 d .
C12 C 0.8479(3) 0.9264(3) 0.4575(5) 0.0260(13) Uani 1 1 d .
C13 C 0.7351(4) 0.7918(3) 0.3220(7) 0.0338(15) Uani 1 1 d .
H13A H 0.7383 0.7641 0.3937 0.051 Uiso 1 1 calc R
H13B H 0.7494 0.7695 0.2503 0.051 Uiso 1 1 calc R
H13C H 0.6839 0.8069 0.3026 0.051 Uiso 1 1 calc R
C14 C 0.9506(3) 0.9468(3) 0.3137(7) 0.0369(16) Uani 1 1 d .
H14A H 0.9955 0.9311 0.3636 0.055 Uiso 1 1 calc R
H14B H 0.9461 0.9911 0.3284 0.055 Uiso 1 1 calc R
H14C H 0.9539 0.9396 0.2255 0.055 Uiso 1 1 calc R
C15 C 0.8735(4) 0.9727(3) 0.5542(6) 0.0392(17) Uani 1 1 d .
H15A H 0.8395 0.9731 0.6174 0.059 Uiso 1 1 calc R
H15B H 0.8743 1.0135 0.5159 0.059 Uiso 1 1 calc R
H15C H 0.9238 0.9621 0.5930 0.059 Uiso 1 1 calc R
C16 C 0.7154(3) 0.9089(3) 0.0522(5) 0.0227(12) Uani 1 1 d .
C17 C 0.7878(3) 0.9320(3) 0.0488(5) 0.0237(12) Uani 1 1 d .
H17 H 0.8305 0.9078 0.0406 0.028 Uiso 1 1 calc R
C18 C 0.7872(3) 0.9966(3) 0.0593(5) 0.0228(12) Uani 1 1 d .
C19 C 0.7138(3) 1.0148(3) 0.0719(5) 0.0192(11) Uani 1 1 d .
C20 C 0.6694(3) 0.9609(3) 0.0655(5) 0.0207(12) Uani 1 1 d .
H20 H 0.6173 0.9597 0.0693 0.025 Uiso 1 1 calc R
C21 C 0.6919(4) 0.8435(3) 0.0245(6) 0.0308(14) Uani 1 1 d .
H21A H 0.6554 0.8312 0.0792 0.046 Uiso 1 1 calc R
H21B H 0.7354 0.8165 0.0385 0.046 Uiso 1 1 calc R
H21C H 0.6693 0.8403 -0.0622 0.046 Uiso 1 1 calc R
C22 C 0.8522(4) 1.0384(3) 0.0506(6) 0.0314(15) Uani 1 1 d .
H22A H 0.8351 1.0757 0.0050 0.047 Uiso 1 1 calc R
H22B H 0.8889 1.0172 0.0068 0.047 Uiso 1 1 calc R
H22C H 0.8751 1.0495 0.1343 0.047 Uiso 1 1 calc R
C23 C 0.6857(3) 1.0791(3) 0.0799(5) 0.0231(12) Uani 1 1 d .
H23A H 0.7072 1.0975 0.1588 0.035 Uiso 1 1 calc R
H23B H 0.6313 1.0785 0.0753 0.035 Uiso 1 1 calc R
H23C H 0.7002 1.1034 0.0108 0.035 Uiso 1 1 calc R
C24 C 0.4093(3) 0.8187(2) 0.5596(5) 0.0175(11) Uani 1 1 d .
H24 H 0.3621 0.8247 0.5870 0.021 Uiso 1 1 calc R
C25 C 0.4234(3) 0.7816(2) 0.4579(5) 0.0170(11) Uani 1 1 d .
C26 C 0.5003(3) 0.7876(2) 0.4466(5) 0.0176(11) Uani 1 1 d .
H26 H 0.5252 0.7697 0.3835 0.021 Uiso 1 1 calc R
C27 C 0.5339(3) 0.8249(3) 0.5461(5) 0.0174(11) Uani 1 1 d .
C28 C 0.4775(3) 0.8454(3) 0.6141(5) 0.0176(11) Uani 1 1 d .
C29 C 0.3712(3) 0.7365(3) 0.3896(5) 0.0235(12) Uani 1 1 d .
H29A H 0.3684 0.6996 0.4405 0.035 Uiso 1 1 calc R
H29B H 0.3894 0.7253 0.3114 0.035 Uiso 1 1 calc R
H29C H 0.3217 0.7551 0.3720 0.035 Uiso 1 1 calc R
C30 C 0.6165(3) 0.8342(3) 0.5772(6) 0.0301(14) Uani 1 1 d .
H30A H 0.6261 0.8750 0.6142 0.045 Uiso 1 1 calc R
H30B H 0.6402 0.8311 0.5012 0.045 Uiso 1 1 calc R
H30C H 0.6368 0.8026 0.6363 0.045 Uiso 1 1 calc R
C31 C 0.4881(3) 0.8865(3) 0.7259(5) 0.0249(13) Uani 1 1 d .
H31A H 0.5176 0.8649 0.7946 0.037 Uiso 1 1 calc R
H31B H 0.4394 0.8973 0.7501 0.037 Uiso 1 1 calc R
H31C H 0.5142 0.9240 0.7062 0.037 Uiso 1 1 calc R
C32 C 0.3295(3) 0.8925(3) 0.2441(4) 0.0172(11) Uani 1 1 d .
C33 C 0.3815(3) 0.8497(3) 0.2062(4) 0.0161(11) Uani 1 1 d .
H33 H 0.3746 0.8063 0.2019 0.019 Uiso 1 1 calc R
C34 C 0.4449(3) 0.8813(3) 0.1759(4) 0.0161(11) Uani 1 1 d .
C35 C 0.4317(3) 0.9447(3) 0.1952(5) 0.0197(11) Uani 1 1 d .
H35 H 0.4652 0.9771 0.1827 0.024 Uiso 1 1 calc R
C36 C 0.3615(3) 0.9525(3) 0.2359(5) 0.0186(11) Uani 1 1 d .
C37 C 0.2528(3) 0.8794(3) 0.2765(5) 0.0262(13) Uani 1 1 d .
H37A H 0.2397 0.8364 0.2564 0.039 Uiso 1 1 calc R
H37B H 0.2168 0.9067 0.2288 0.039 Uiso 1 1 calc R
H37C H 0.2519 0.8863 0.3655 0.039 Uiso 1 1 calc R
C38 C 0.5101(3) 0.8526(3) 0.1248(5) 0.0253(13) Uani 1 1 d .
H38A H 0.5136 0.8693 0.0419 0.038 Uiso 1 1 calc R
H38B H 0.5032 0.8079 0.1194 0.038 Uiso 1 1 calc R
H38C H 0.5559 0.8620 0.1798 0.038 Uiso 1 1 calc R
C39 C 0.3237(4) 1.0117(3) 0.2583(6) 0.0284(13) Uani 1 1 d .
H39A H 0.3600 1.0453 0.2636 0.043 Uiso 1 1 calc R
H39B H 0.3019 1.0091 0.3362 0.043 Uiso 1 1 calc R
H39C H 0.2842 1.0197 0.1896 0.043 Uiso 1 1 calc R
N1 N 0.7045(2) 1.0223(2) 0.3711(4) 0.0140(9) Uani 1 1 d .
N2 N 0.5444(2) 0.9363(2) 0.4058(4) 0.0152(9) Uani 1 1 d .
N3 N 0.7596(3) 1.1214(2) 0.4134(4) 0.0171(9) Uani 1 1 d .
O1 O 0.3861(2) 0.95052(17) 0.5064(3) 0.0165(7) Uani 1 1 d .
O2 O 0.6499(2) 0.92047(17) 0.3098(3) 0.0158(7) Uani 1 1 d .
O3 O 0.8131(2) 1.03896(18) 0.3136(3) 0.0178(8) Uani 1 1 d .
Hf1 Hf 0.755068(12) 0.951487(10) 0.265994(19) 0.01412(6) Uani 1 1 d .
Hf2 Hf 0.445955(11) 0.893099(10) 0.403157(17) 0.01158(6) Uani 1 1 d .
C7S C 0.0606(6) 0.1150(5) 0.1627(8) 0.067(3) Uani 1 1 d .
H7S1 H 0.0611 0.0727 0.1312 0.100 Uiso 1 1 calc R
H7S2 H 0.0207 0.1193 0.2150 0.100 Uiso 1 1 calc R
H7S3 H 0.1086 0.1241 0.2120 0.100 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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
O1 C1 N1 127.5(5) 3_676
O1 C1 C2 121.7(4) 3_676
N1 C1 C2 110.7(4) .
C2S C1S C6S 121.0(7) .
N2 C2 O2 126.2(5) .
N2 C2 C1 122.5(5) .
O2 C2 C1 111.3(4) .
C1S C2S C3S 119.2(7) .
N3 C3 O3 131.3(5) .
N3 C3 N1 124.8(5) .
O3 C3 N1 103.9(4) .
N3 C3 Hf1 174.7(4) .
O3 C3 Hf1 52.0(3) .
N1 C3 Hf1 52.0(3) .
C4S C3S C2S 119.9(7) .
N3 C4 C7 111.9(4) .
N3 C4 C5 111.3(5) .
C7 C4 C5 111.1(5) .
N3 C4 C6 105.9(5) .
C7 C4 C6 107.7(5) .
C5 C4 C6 108.7(5) .
C3S C4S C5S 122.2(7) .
C4S C5S C6S 117.3(7) .
C4S C5S C7S 122.1(8) .
C6S C5S C7S 120.6(8) .
C5S C6S C1S 120.4(7) .
C12 C8 C9 109.7(5) .
C12 C8 Hf1 75.1(3) .
C9 C8 Hf1 73.1(3) .
C10 C9 C8 106.6(5) .
C10 C9 C13 127.1(6) .
C8 C9 C13 126.1(6) .
C10 C9 Hf1 73.7(3) .
C8 C9 Hf1 74.4(3) .
C13 C9 Hf1 121.3(4) .
C9 C10 C11 109.2(6) .
C9 C10 Hf1 74.0(3) .
C11 C10 Hf1 73.8(3) .
C10 C11 C12 107.3(5) .
C10 C11 C14 126.5(6) .
C12 C11 C14 126.0(6) .
C10 C11 Hf1 73.6(3) .
C12 C11 Hf1 75.3(3) .
C14 C11 Hf1 119.4(4) .
C8 C12 C11 107.0(6) .
C8 C12 C15 127.9(6) .
C11 C12 C15 125.0(6) .
C8 C12 Hf1 73.1(3) .
C11 C12 Hf1 72.1(3) .
C15 C12 Hf1 122.9(4) .
C17 C16 C20 106.1(5) .
C17 C16 C21 125.0(5) .
C20 C16 C21 128.1(6) .
C17 C16 Hf1 74.7(3) .
C20 C16 Hf1 73.5(3) .
C21 C16 Hf1 125.0(4) .
C18 C17 C16 109.7(5) .
C18 C17 Hf1 75.8(3) .
C16 C17 Hf1 72.9(3) .
C17 C18 C19 107.7(5) .
C17 C18 C22 125.7(6) .
C19 C18 C22 126.4(6) .
C17 C18 Hf1 72.4(3) .
C19 C18 Hf1 72.6(3) .
C22 C18 Hf1 123.4(4) .
C18 C19 C20 107.5(5) .
C18 C19 C23 126.9(5) .
C20 C19 C23 125.4(5) .
C18 C19 Hf1 75.5(3) .
C20 C19 Hf1 72.5(3) .
C23 C19 Hf1 121.6(3) .
C19 C20 C16 109.0(5) .
C19 C20 Hf1 75.0(3) .
C16 C20 Hf1 73.6(3) .
C25 C24 C28 108.9(5) .
C25 C24 Hf2 75.3(3) .
C28 C24 Hf2 74.1(3) .
C24 C25 C26 107.0(5) .
C24 C25 C29 126.6(5) .
C26 C25 C29 125.6(5) .
C24 C25 Hf2 72.0(3) .
C26 C25 Hf2 72.8(3) .
C29 C25 Hf2 128.4(4) .
C25 C26 C27 108.3(5) .
C25 C26 Hf2 74.6(3) .
C27 C26 Hf2 75.0(3) .
C28 C27 C26 108.1(5) .
C28 C27 C30 127.4(5) .
C26 C27 C30 124.2(5) .
C28 C27 Hf2 72.4(3) .
C26 C27 Hf2 72.4(3) .
C30 C27 Hf2 125.7(4) .
C27 C28 C24 107.6(5) .
C27 C28 C31 125.9(5) .
C24 C28 C31 126.5(5) .
C27 C28 Hf2 75.4(3) .
C24 C28 Hf2 72.9(3) .
C31 C28 Hf2 119.0(4) .
C33 C32 C36 106.8(5) .
C33 C32 C37 127.5(5) .
C36 C32 C37 125.4(5) .
C33 C32 Hf2 71.3(3) .
C36 C32 Hf2 74.4(3) .
C37 C32 Hf2 123.5(4) .
C34 C33 C32 109.7(5) .
C34 C33 Hf2 73.1(3) .
C32 C33 Hf2 76.0(3) .
C33 C34 C35 106.3(5) .
C33 C34 C38 125.8(5) .
C35 C34 C38 127.8(5) .
C33 C34 Hf2 73.8(3) .
C35 C34 Hf2 74.4(3) .
C38 C34 Hf2 120.3(4) .
C36 C35 C34 109.8(5) .
C36 C35 Hf2 76.3(3) .
C34 C35 Hf2 72.5(3) .
C35 C36 C32 107.3(5) .
C35 C36 C39 127.3(5) .
C32 C36 C39 125.2(5) .
C35 C36 Hf2 71.4(3) .
C32 C36 Hf2 73.0(3) .
C39 C36 Hf2 124.3(4) .
C1 N1 C3 139.4(5) .
C1 N1 Hf1 123.2(4) .
C3 N1 Hf1 97.0(3) .
C2 N2 Hf2 162.0(4) .
C3 N3 C4 119.4(5) .
C1 O1 Hf2 172.9(3) 3_676
C2 O2 Hf1 124.0(3) .
C3 O3 Hf1 99.7(3) .
O2 Hf1 N1 70.08(15) .
O2 Hf1 O3 129.38(14) .
N1 Hf1 O3 59.31(15) .
O2 Hf1 C10 109.37(17) .
N1 Hf1 C10 142.89(18) .
O3 Hf1 C10 110.21(18) .
O2 Hf1 C20 75.46(16) .
N1 Hf1 C20 98.13(17) .
O3 Hf1 C20 110.88(17) .
C10 Hf1 C20 118.03(19) .
O2 Hf1 C16 86.08(17) .
N1 Hf1 C16 130.64(17) .
O3 Hf1 C16 127.28(17) .
C10 Hf1 C16 85.2(2) .
C20 Hf1 C16 32.84(19) .
O2 Hf1 C11 128.73(17) .
N1 Hf1 C11 117.80(19) .
O3 Hf1 C11 78.64(18) .
C10 Hf1 C11 32.5(2) .
C20 Hf1 C11 141.1(2) .
C16 Hf1 C11 110.9(2) .
O2 Hf1 C9 78.40(17) .
N1 Hf1 C9 122.72(18) .
O3 Hf1 C9 128.31(17) .
C10 Hf1 C9 32.24(19) .
C20 Hf1 C9 118.8(2) .
C16 Hf1 C9 91.8(2) .
C11 Hf1 C9 54.1(2) .
O2 Hf1 C8 76.61(17) .
N1 Hf1 C8 92.91(18) .
O3 Hf1 C8 104.04(17) .
C10 Hf1 C8 53.0(2) .
C20 Hf1 C8 144.2(2) .
C16 Hf1 C8 123.6(2) .
C11 Hf1 C8 53.3(2) .
C9 Hf1 C8 32.5(2) .
O2 Hf1 C17 118.45(17) .
N1 Hf1 C17 139.95(18) .
O3 Hf1 C17 101.56(17) .
C10 Hf1 C17 74.67(19) .
C20 Hf1 C17 53.21(19) .
C16 Hf1 C17 32.38(19) .
C11 Hf1 C17 88.2(2) .
C9 Hf1 C17 97.0(2) .
C8 Hf1 C17 126.9(2) .
O2 Hf1 C19 100.36(16) .
N1 Hf1 C19 87.37(16) .
O3 Hf1 C19 78.98(16) .
C10 Hf1 C19 127.56(19) .
C20 Hf1 C19 32.51(19) .
C16 Hf1 C19 54.32(19) .
C11 Hf1 C19 129.31(19) .
C9 Hf1 C19 145.89(19) .
C8 Hf1 C19 176.64(19) .
C17 Hf1 C19 53.14(18) .
O2 Hf1 C12 105.31(17) .
N1 Hf1 C12 90.07(19) .
O3 Hf1 C12 75.44(17) .
C10 Hf1 C12 53.5(2) .
C20 Hf1 C12 171.4(2) .
C16 Hf1 C12 138.7(2) .
C11 Hf1 C12 32.6(2) .
C9 Hf1 C12 53.8(2) .
C8 Hf1 C12 31.8(2) .
C17 Hf1 C12 120.8(2) .
C19 Hf1 C12 151.60(19) .
N2 Hf2 O1 103.64(16) .
N2 Hf2 C34 87.51(17) .
O1 Hf2 C34 131.48(16) .
N2 Hf2 C33 120.46(17) .
O1 Hf2 C33 118.19(16) .
C34 Hf2 C33 33.06(17) .
N2 Hf2 C24 127.19(18) .
O1 Hf2 C24 79.56(16) .
C34 Hf2 C24 129.93(17) .
C33 Hf2 C24 101.72(17) .
N2 Hf2 C35 78.06(18) .
O1 Hf2 C35 102.55(17) .
C34 Hf2 C35 33.07(18) .
C33 Hf2 C35 53.98(18) .
C24 Hf2 C35 153.90(18) .
N2 Hf2 C28 94.66(17) .
O1 Hf2 C28 80.13(16) .
C34 Hf2 C28 146.84(18) .
C33 Hf2 C28 130.89(18) .
C24 Hf2 C28 33.01(17) .
C35 Hf2 C28 172.63(18) .
N2 Hf2 C26 95.56(18) .
O1 Hf2 C26 131.77(16) .
C34 Hf2 C26 92.61(17) .
C33 Hf2 C26 86.86(18) .
C24 Hf2 C26 54.11(18) .
C35 Hf2 C26 124.73(18) .
C28 Hf2 C26 54.24(17) .
N2 Hf2 C25 127.61(18) .
O1 Hf2 C25 109.63(16) .
C34 Hf2 C25 98.84(17) .
C33 Hf2 C25 76.57(17) .
C24 Hf2 C25 32.64(17) .
C35 Hf2 C25 129.57(17) .
C28 Hf2 C25 54.41(17) .
C26 Hf2 C25 32.65(18) .
N2 Hf2 C32 131.85(17) .
O1 Hf2 C32 85.67(16) .
C34 Hf2 C32 54.88(17) .
C33 Hf2 C32 32.76(17) .
C24 Hf2 C32 100.89(17) .
C35 Hf2 C32 53.90(18) .
C28 Hf2 C32 133.43(17) .
C26 Hf2 C32 113.12(17) .
C25 Hf2 C32 90.56(17) .
N2 Hf2 C27 77.20(17) .
O1 Hf2 C27 110.45(16) .
C34 Hf2 C27 118.07(18) .
C33 Hf2 C27 119.40(18) .
C24 Hf2 C27 53.79(17) .
C35 Hf2 C27 142.44(18) .
C28 Hf2 C27 32.27(17) .
C26 Hf2 C27 32.63(17) .
C25 Hf2 C27 53.88(17) .
C32 Hf2 C27 143.84(17) .
N2 Hf2 C36 102.88(18) .
O1 Hf2 C36 76.95(16) .
C34 Hf2 C36 54.55(18) .
C33 Hf2 C36 53.92(18) .
C24 Hf2 C36 128.37(18) .
C35 Hf2 C36 32.24(18) .
C28 Hf2 C36 153.81(18) .
C26 Hf2 C36 140.74(17) .
C25 Hf2 C36 123.07(17) .
C32 Hf2 C36 32.54(17) .
C27 Hf2 C36 172.46(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.272(6) 3_676
C1 N1 1.311(6) .
C1 C2 1.524(7) .
C1S C2S 1.364(11) .
C1S C6S 1.401(11) .
C2 N2 1.259(7) .
C2 O2 1.339(6) .
C2S C3S 1.390(11) .
C3 N3 1.271(7) .
C3 O3 1.325(7) .
C3 N1 1.429(7) .
C3 Hf1 2.753(6) .
C3S C4S 1.375(11) .
C4 N3 1.489(7) .
C4 C7 1.518(7) .
C4 C5 1.524(8) .
C4 C6 1.533(9) .
C4S C5S 1.393(11) .
C5S C6S 1.394(11) .
C5S C7S 1.489(12) .
C8 C12 1.395(9) .
C8 C9 1.414(9) .
C8 Hf1 2.535(5) .
C9 C10 1.398(8) .
C9 C13 1.512(9) .
C9 Hf1 2.518(6) .
C10 C11 1.410(9) .
C10 Hf1 2.515(6) .
C11 C12 1.426(9) .
C11 C14 1.508(9) .
C11 Hf1 2.518(5) .
C12 C15 1.486(9) .
C12 Hf1 2.560(5) .
C16 C17 1.410(9) .
C16 C20 1.423(8) .
C16 C21 1.501(9) .
C16 Hf1 2.517(6) .
C17 C18 1.407(9) .
C17 Hf1 2.540(5) .
C18 C19 1.410(8) .
C18 C22 1.499(9) .
C18 Hf1 2.583(5) .
C19 C20 1.417(8) .
C19 C23 1.493(8) .
C19 Hf1 2.547(5) .
C20 Hf1 2.515(5) .
C24 C25 1.415(7) .
C24 C28 1.423(7) .
C24 Hf2 2.496(5) .
C25 C26 1.421(8) .
C25 C29 1.491(7) .
C25 Hf2 2.539(5) .
C26 C27 1.424(7) .
C26 Hf2 2.516(5) .
C27 C28 1.408(8) .
C27 C30 1.504(8) .
C27 Hf2 2.550(5) .
C28 C31 1.498(7) .
C28 Hf2 2.512(5) .
C32 C33 1.422(8) .
C32 C36 1.434(8) .
C32 C37 1.504(8) .
C32 Hf2 2.549(5) .
C33 C34 1.413(7) .
C33 Hf2 2.488(5) .
C34 C35 1.418(8) .
C34 C38 1.502(8) .
C34 Hf2 2.479(5) .
C35 C36 1.410(8) .
C35 Hf2 2.505(5) .
C36 C39 1.492(8) .
C36 Hf2 2.568(5) .
N1 Hf1 2.185(4) .
N2 Hf2 2.011(4) .
O1 C1 1.272(6) 3_676
O1 Hf2 2.074(4) .
O2 Hf1 2.131(4) .
O3 Hf1 2.201(4) .
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
_geom_torsion_site_symmetry_1
O1 C1 C2 N2 4.7(7) 3_676
N1 C1 C2 N2 -173.9(5) .
O1 C1 C2 O2 -175.8(4) 3_676
N1 C1 C2 O2 5.6(6) .
C6S C1S C2S C3S -0.6(11) .
C1S C2S C3S C4S 0.2(11) .
C2S C3S C4S C5S -0.1(11) .
C3S C4S C5S C6S 0.4(11) .
C3S C4S C5S C7S 179.3(8) .
C4S C5S C6S C1S -0.8(11) .
C7S C5S C6S C1S -179.8(7) .
C2S C1S C6S C5S 1.0(11) .
C12 C8 C9 C10 0.5(7) .
Hf1 C8 C9 C10 67.2(4) .
C12 C8 C9 C13 175.5(6) .
Hf1 C8 C9 C13 -117.7(6) .
C12 C8 C9 Hf1 -66.8(4) .
C8 C9 C10 C11 -1.7(7) .
C13 C9 C10 C11 -176.7(6) .
Hf1 C9 C10 C11 66.0(4) .
C8 C9 C10 Hf1 -67.7(4) .
C13 C9 C10 Hf1 117.3(6) .
C9 C10 C11 C12 2.3(7) .
Hf1 C10 C11 C12 68.4(4) .
C9 C10 C11 C14 179.1(6) .
Hf1 C10 C11 C14 -114.8(6) .
C9 C10 C11 Hf1 -66.1(4) .
C9 C8 C12 C11 0.9(6) .
Hf1 C8 C12 C11 -64.6(4) .
C9 C8 C12 C15 -175.6(6) .
Hf1 C8 C12 C15 118.9(6) .
C9 C8 C12 Hf1 65.5(4) .
C10 C11 C12 C8 -1.9(6) .
C14 C11 C12 C8 -178.7(6) .
Hf1 C11 C12 C8 65.3(4) .
C10 C11 C12 C15 174.7(6) .
C14 C11 C12 C15 -2.1(10) .
Hf1 C11 C12 C15 -118.1(6) .
C10 C11 C12 Hf1 -67.2(4) .
C14 C11 C12 Hf1 116.0(6) .
C20 C16 C17 C18 -0.1(6) .
C21 C16 C17 C18 170.3(5) .
Hf1 C16 C17 C18 -67.5(4) .
C20 C16 C17 Hf1 67.3(4) .
C21 C16 C17 Hf1 -122.3(6) .
C16 C17 C18 C19 1.1(6) .
Hf1 C17 C18 C19 -64.5(4) .
C16 C17 C18 C22 -175.5(5) .
Hf1 C17 C18 C22 118.9(5) .
C16 C17 C18 Hf1 65.6(4) .
C17 C18 C19 C20 -1.6(6) .
C22 C18 C19 C20 174.9(5) .
Hf1 C18 C19 C20 -66.0(4) .
C17 C18 C19 C23 -176.9(5) .
C22 C18 C19 C23 -0.3(9) .
Hf1 C18 C19 C23 118.8(5) .
C17 C18 C19 Hf1 64.3(4) .
C22 C18 C19 Hf1 -119.1(5) .
C18 C19 C20 C16 1.6(6) .
C23 C19 C20 C16 176.9(5) .
Hf1 C19 C20 C16 -66.4(4) .
C18 C19 C20 Hf1 68.0(4) .
C23 C19 C20 Hf1 -116.7(5) .
C17 C16 C20 C19 -0.9(6) .
C21 C16 C20 C19 -170.9(5) .
Hf1 C16 C20 C19 67.2(4) .
C17 C16 C20 Hf1 -68.2(4) .
C21 C16 C20 Hf1 121.8(6) .
C28 C24 C25 C26 -2.3(6) .
Hf2 C24 C25 C26 64.9(4) .
C28 C24 C25 C29 168.0(5) .
Hf2 C24 C25 C29 -124.9(5) .
C28 C24 C25 Hf2 -67.1(4) .
C24 C25 C26 C27 3.7(6) .
C29 C25 C26 C27 -166.7(5) .
Hf2 C25 C26 C27 68.0(4) .
C24 C25 C26 Hf2 -64.4(4) .
C29 C25 C26 Hf2 125.3(5) .
C25 C26 C27 C28 -3.7(6) .
Hf2 C26 C27 C28 64.0(4) .
C25 C26 C27 C30 170.6(5) .
Hf2 C26 C27 C30 -121.7(5) .
C25 C26 C27 Hf2 -67.7(4) .
C26 C27 C28 C24 2.3(6) .
C30 C27 C28 C24 -171.8(5) .
Hf2 C27 C28 C24 66.3(4) .
C26 C27 C28 C31 -179.4(5) .
C30 C27 C28 C31 6.5(9) .
Hf2 C27 C28 C31 -115.4(5) .
C26 C27 C28 Hf2 -64.0(4) .
C30 C27 C28 Hf2 121.9(6) .
C25 C24 C28 C27 0.0(6) .
Hf2 C24 C28 C27 -68.0(4) .
C25 C24 C28 C31 -178.3(5) .
Hf2 C24 C28 C31 113.7(5) .
C25 C24 C28 Hf2 68.0(4) .
C36 C32 C33 C34 0.5(5) .
C37 C32 C33 C34 175.7(5) .
Hf2 C32 C33 C34 -66.0(3) .
C36 C32 C33 Hf2 66.5(3) .
C37 C32 C33 Hf2 -118.3(5) .
C32 C33 C34 C35 -0.1(5) .
Hf2 C33 C34 C35 -67.9(3) .
C32 C33 C34 C38 -176.2(5) .
Hf2 C33 C34 C38 115.9(5) .
C32 C33 C34 Hf2 67.8(3) .
C33 C34 C35 C36 -0.4(6) .
C38 C34 C35 C36 175.6(5) .
Hf2 C34 C35 C36 -67.9(4) .
C33 C34 C35 Hf2 67.5(3) .
C38 C34 C35 Hf2 -116.5(5) .
C34 C35 C36 C32 0.7(6) .
Hf2 C35 C36 C32 -64.7(3) .
C34 C35 C36 C39 -175.3(5) .
Hf2 C35 C36 C39 119.4(5) .
C34 C35 C36 Hf2 65.4(4) .
C33 C32 C36 C35 -0.7(5) .
C37 C32 C36 C35 -176.1(5) .
Hf2 C32 C36 C35 63.6(4) .
C33 C32 C36 C39 175.3(5) .
C37 C32 C36 C39 0.0(8) .
Hf2 C32 C36 C39 -120.3(5) .
C33 C32 C36 Hf2 -64.3(3) .
C37 C32 C36 Hf2 120.3(5) .
O1 C1 N1 C3 1.2(10) 3_676
C2 C1 N1 C3 179.7(5) .
O1 C1 N1 Hf1 172.4(4) 3_676
C2 C1 N1 Hf1 -9.1(5) .
N3 C3 N1 C1 -12.6(10) .
O3 C3 N1 C1 169.6(6) .
Hf1 C3 N1 C1 172.6(7) .
N3 C3 N1 Hf1 174.8(4) .
O3 C3 N1 Hf1 -3.0(4) .
O2 C2 N2 Hf2 -19.9(16) .
C1 C2 N2 Hf2 159.6(10) .
O3 C3 N3 C4 -0.5(8) .
N1 C3 N3 C4 -177.7(4) .
C7 C4 N3 C3 62.3(7) .
C5 C4 N3 C3 -62.7(6) .
C6 C4 N3 C3 179.4(5) .
N2 C2 O2 Hf1 179.4(4) .
C1 C2 O2 Hf1 -0.2(5) .
N3 C3 O3 Hf1 -174.6(5) .
N1 C3 O3 Hf1 3.0(4) .
C2 O2 Hf1 N1 -3.2(3) .
C2 O2 Hf1 O3 -2.3(4) .
C2 O2 Hf1 C10 137.3(4) .
C2 O2 Hf1 C20 -107.6(4) .
C2 O2 Hf1 C16 -139.1(4) .
C2 O2 Hf1 C11 107.0(4) .
C2 O2 Hf1 C9 128.2(4) .
C2 O2 Hf1 C8 95.0(4) .
C2 O2 Hf1 C17 -140.0(4) .
C2 O2 Hf1 C19 -86.5(4) .
C2 O2 Hf1 C12 81.2(4) .
C1 N1 Hf1 O2 7.0(4) .
C3 N1 Hf1 O2 -178.7(3) .
C1 N1 Hf1 O3 -172.2(4) .
C3 N1 Hf1 O3 2.0(3) .
C1 N1 Hf1 C10 -89.0(5) .
C3 N1 Hf1 C10 85.2(4) .
C1 N1 Hf1 C20 78.3(4) .
C3 N1 Hf1 C20 -107.5(3) .
C1 N1 Hf1 C16 73.0(5) .
C3 N1 Hf1 C16 -112.7(3) .
C1 N1 Hf1 C11 -117.1(4) .
C3 N1 Hf1 C11 57.2(3) .
C1 N1 Hf1 C9 -53.8(4) .
C3 N1 Hf1 C9 120.4(3) .
C1 N1 Hf1 C8 -67.6(4) .
C3 N1 Hf1 C8 106.7(3) .
C1 N1 Hf1 C17 117.9(4) .
C3 N1 Hf1 C17 -67.8(4) .
C1 N1 Hf1 C19 109.0(4) .
C3 N1 Hf1 C19 -76.7(3) .
C1 N1 Hf1 C12 -99.3(4) .
C3 N1 Hf1 C12 75.0(3) .
C3 O3 Hf1 O2 -3.1(4) .
C3 O3 Hf1 N1 -2.2(3) .
C3 O3 Hf1 C10 -142.5(3) .
C3 O3 Hf1 C20 84.9(3) .
C3 O3 Hf1 C16 117.8(3) .
C3 O3 Hf1 C11 -134.5(3) .
C3 O3 Hf1 C9 -111.6(3) .
C3 O3 Hf1 C8 -87.2(3) .
C3 O3 Hf1 C17 139.7(3) .
C3 O3 Hf1 C19 91.3(3) .
C3 O3 Hf1 C12 -101.2(3) .
C9 C10 Hf1 O2 -16.9(4) .
C11 C10 Hf1 O2 -133.0(3) .
C9 C10 Hf1 N1 65.4(5) .
C11 C10 Hf1 N1 -50.7(5) .
C9 C10 Hf1 O3 130.9(4) .
C11 C10 Hf1 O3 14.8(4) .
C9 C10 Hf1 C20 -100.3(4) .
C11 C10 Hf1 C20 143.6(3) .
C9 C10 Hf1 C16 -101.0(4) .
C11 C10 Hf1 C16 142.9(4) .
C9 C10 Hf1 C11 116.1(5) .
C11 C10 Hf1 C9 -116.1(5) .
C9 C10 Hf1 C8 38.2(4) .
C11 C10 Hf1 C8 -77.9(4) .
C9 C10 Hf1 C17 -132.2(4) .
C11 C10 Hf1 C17 111.7(4) .
C9 C10 Hf1 C19 -137.6(4) .
C11 C10 Hf1 C19 106.3(4) .
C9 C10 Hf1 C12 78.2(4) .
C11 C10 Hf1 C12 -37.9(3) .
C19 C20 Hf1 O2 138.8(3) .
C16 C20 Hf1 O2 -105.7(4) .
C19 C20 Hf1 N1 71.9(3) .
C16 C20 Hf1 N1 -172.6(3) .
C19 C20 Hf1 O3 11.7(4) .
C16 C20 Hf1 O3 127.2(3) .
C19 C20 Hf1 C10 -116.7(3) .
C16 C20 Hf1 C10 -1.3(4) .
C19 C20 Hf1 C16 -115.5(5) .
C19 C20 Hf1 C11 -86.1(4) .
C16 C20 Hf1 C11 29.3(5) .
C19 C20 Hf1 C9 -153.5(3) .
C16 C20 Hf1 C9 -38.1(4) .
C19 C20 Hf1 C8 178.5(3) .
C16 C20 Hf1 C8 -66.0(5) .
C19 C20 Hf1 C17 -77.3(4) .
C16 C20 Hf1 C17 38.2(3) .
C16 C20 Hf1 C19 115.5(5) .
C17 C16 Hf1 O2 -178.6(4) .
C20 C16 Hf1 O2 69.0(3) .
C21 C16 Hf1 O2 -56.3(5) .
C17 C16 Hf1 N1 122.0(3) .
C20 C16 Hf1 N1 9.6(4) .
C21 C16 Hf1 N1 -115.7(5) .
C17 C16 Hf1 O3 43.1(4) .
C20 C16 Hf1 O3 -69.3(4) .
C21 C16 Hf1 O3 165.4(4) .
C17 C16 Hf1 C10 -68.7(4) .
C20 C16 Hf1 C10 178.9(4) .
C21 C16 Hf1 C10 53.6(5) .
C17 C16 Hf1 C20 112.4(5) .
C21 C16 Hf1 C20 -125.3(7) .
C17 C16 Hf1 C11 -48.4(4) .
C20 C16 Hf1 C11 -160.8(3) .
C21 C16 Hf1 C11 73.9(5) .
C17 C16 Hf1 C9 -100.3(4) .
C20 C16 Hf1 C9 147.3(4) .
C21 C16 Hf1 C9 22.0(5) .
C17 C16 Hf1 C8 -107.5(4) .
C20 C16 Hf1 C8 140.1(3) .
C21 C16 Hf1 C8 14.8(6) .
C20 C16 Hf1 C17 -112.4(5) .
C21 C16 Hf1 C17 122.3(7) .
C17 C16 Hf1 C19 75.7(4) .
C20 C16 Hf1 C19 -36.7(3) .
C21 C16 Hf1 C19 -162.0(6) .
C17 C16 Hf1 C12 -69.7(5) .
C20 C16 Hf1 C12 177.9(3) .
C21 C16 Hf1 C12 52.6(6) .
C10 C11 Hf1 O2 62.2(4) .
C12 C11 Hf1 O2 -51.2(4) .
C14 C11 Hf1 O2 -174.6(5) .
C10 C11 Hf1 N1 148.1(3) .
C12 C11 Hf1 N1 34.7(4) .
C14 C11 Hf1 N1 -88.7(5) .
C10 C11 Hf1 O3 -165.8(4) .
C12 C11 Hf1 O3 80.7(4) .
C14 C11 Hf1 O3 -42.7(5) .
C12 C11 Hf1 C10 -113.5(5) .
C14 C11 Hf1 C10 123.1(7) .
C10 C11 Hf1 C20 -56.6(5) .
C12 C11 Hf1 C20 -170.0(4) .
C14 C11 Hf1 C20 66.6(6) .
C10 C11 Hf1 C16 -40.1(4) .
C12 C11 Hf1 C16 -153.5(4) .
C14 C11 Hf1 C16 83.1(6) .
C10 C11 Hf1 C9 36.3(3) .
C12 C11 Hf1 C9 -77.2(4) .
C14 C11 Hf1 C9 159.4(6) .
C10 C11 Hf1 C8 76.9(4) .
C12 C11 Hf1 C8 -36.6(4) .
C14 C11 Hf1 C8 -160.0(6) .
C10 C11 Hf1 C17 -63.7(4) .
C12 C11 Hf1 C17 -177.1(4) .
C14 C11 Hf1 C17 59.5(5) .
C10 C11 Hf1 C19 -100.5(4) .
C12 C11 Hf1 C19 146.1(3) .
C14 C11 Hf1 C19 22.7(6) .
C10 C11 Hf1 C12 113.5(5) .
C14 C11 Hf1 C12 -123.4(7) .
C10 C9 Hf1 O2 163.7(4) .
C8 C9 Hf1 O2 -83.2(4) .
C13 C9 Hf1 O2 39.8(5) .
C10 C9 Hf1 N1 -139.3(3) .
C8 C9 Hf1 N1 -26.3(4) .
C13 C9 Hf1 N1 96.8(5) .
C10 C9 Hf1 O3 -64.7(4) .
C8 C9 Hf1 O3 48.3(4) .
C13 C9 Hf1 O3 171.4(4) .
C8 C9 Hf1 C10 113.0(5) .
C13 C9 Hf1 C10 -123.9(7) .
C10 C9 Hf1 C20 97.7(4) .
C8 C9 Hf1 C20 -149.3(3) .
C13 C9 Hf1 C20 -26.2(6) .
C10 C9 Hf1 C16 78.1(4) .
C8 C9 Hf1 C16 -168.9(4) .
C13 C9 Hf1 C16 -45.8(5) .
C10 C9 Hf1 C11 -36.6(4) .
C8 C9 Hf1 C11 76.4(4) .
C13 C9 Hf1 C11 -160.5(6) .
C10 C9 Hf1 C8 -113.0(5) .
C13 C9 Hf1 C8 123.1(7) .
C10 C9 Hf1 C17 46.0(4) .
C8 C9 Hf1 C17 159.1(4) .
C13 C9 Hf1 C17 -77.8(5) .
C10 C9 Hf1 C19 72.4(5) .
C8 C9 Hf1 C19 -174.6(3) .
C13 C9 Hf1 C19 -51.5(6) .
C10 C9 Hf1 C12 -77.3(4) .
C8 C9 Hf1 C12 35.8(3) .
C13 C9 Hf1 C12 158.8(6) .
C12 C8 Hf1 O2 -154.2(4) .
C9 C8 Hf1 O2 89.4(4) .
C12 C8 Hf1 N1 -85.4(4) .
C9 C8 Hf1 N1 158.1(4) .
C12 C8 Hf1 O3 -26.4(4) .
C9 C8 Hf1 O3 -142.8(3) .
C12 C8 Hf1 C10 78.6(4) .
C9 C8 Hf1 C10 -37.9(3) .
C12 C8 Hf1 C20 166.4(4) .
C9 C8 Hf1 C20 49.9(5) .
C12 C8 Hf1 C16 129.9(4) .
C9 C8 Hf1 C16 13.4(4) .
C12 C8 Hf1 C11 37.6(4) .
C9 C8 Hf1 C11 -78.9(4) .
C12 C8 Hf1 C9 116.5(5) .
C12 C8 Hf1 C17 90.1(4) .
C9 C8 Hf1 C17 -26.3(4) .
C9 C8 Hf1 C12 -116.5(5) .
C18 C17 Hf1 O2 117.8(3) .
C16 C17 Hf1 O2 1.6(4) .
C18 C17 Hf1 N1 25.4(5) .
C16 C17 Hf1 N1 -90.8(4) .
C18 C17 Hf1 O3 -30.1(4) .
C16 C17 Hf1 O3 -146.3(3) .
C18 C17 Hf1 C10 -138.1(4) .
C16 C17 Hf1 C10 105.7(4) .
C18 C17 Hf1 C20 77.4(4) .
C16 C17 Hf1 C20 -38.8(3) .
C18 C17 Hf1 C16 116.2(5) .
C18 C17 Hf1 C11 -108.1(4) .
C16 C17 Hf1 C11 135.7(4) .
C18 C17 Hf1 C9 -161.6(3) .
C16 C17 Hf1 C9 82.2(4) .
C18 C17 Hf1 C8 -147.7(3) .
C16 C17 Hf1 C8 96.1(4) .
C18 C17 Hf1 C19 36.5(3) .
C16 C17 Hf1 C19 -79.7(4) .
C18 C17 Hf1 C12 -109.9(4) .
C16 C17 Hf1 C12 133.9(4) .
C18 C19 Hf1 O2 -154.4(3) .
C20 C19 Hf1 O2 -40.4(3) .
C23 C19 Hf1 O2 80.9(5) .
C18 C19 Hf1 N1 136.4(4) .
C20 C19 Hf1 N1 -109.6(3) .
C23 C19 Hf1 N1 11.7(5) .
C18 C19 Hf1 O3 77.2(3) .
C20 C19 Hf1 O3 -168.8(3) .
C23 C19 Hf1 O3 -47.5(4) .
C18 C19 Hf1 C10 -29.9(4) .
C20 C19 Hf1 C10 84.1(4) .
C23 C19 Hf1 C10 -154.6(4) .
C18 C19 Hf1 C20 -114.0(5) .
C23 C19 Hf1 C20 121.3(6) .
C18 C19 Hf1 C16 -76.9(4) .
C20 C19 Hf1 C16 37.1(3) .
C23 C19 Hf1 C16 158.4(5) .
C18 C19 Hf1 C11 11.9(5) .
C20 C19 Hf1 C11 125.9(4) .
C23 C19 Hf1 C11 -112.8(5) .
C18 C19 Hf1 C9 -69.8(5) .
C20 C19 Hf1 C9 44.2(5) .
C23 C19 Hf1 C9 165.5(4) .
C18 C19 Hf1 C17 -36.5(3) .
C20 C19 Hf1 C17 77.5(4) .
C23 C19 Hf1 C17 -161.2(5) .
C18 C19 Hf1 C12 51.1(6) .
C20 C19 Hf1 C12 165.1(4) .
C23 C19 Hf1 C12 -73.6(6) .
C8 C12 Hf1 O2 26.1(4) .
C11 C12 Hf1 O2 140.9(4) .
C15 C12 Hf1 O2 -98.6(5) .
C8 C12 Hf1 N1 95.4(4) .
C11 C12 Hf1 N1 -149.8(4) .
C15 C12 Hf1 N1 -29.2(6) .
C8 C12 Hf1 O3 153.6(4) .
C11 C12 Hf1 O3 -91.6(4) .
C15 C12 Hf1 O3 28.9(5) .
C8 C12 Hf1 C10 -76.9(4) .
C11 C12 Hf1 C10 37.9(4) .
C15 C12 Hf1 C10 158.4(6) .
C8 C12 Hf1 C16 -75.7(5) .
C11 C12 Hf1 C16 39.1(5) .
C15 C12 Hf1 C16 159.7(5) .
C8 C12 Hf1 C11 -114.8(6) .
C15 C12 Hf1 C11 120.5(7) .
C8 C12 Hf1 C9 -36.6(4) .
C11 C12 Hf1 C9 78.2(4) .
C15 C12 Hf1 C9 -161.2(6) .
C11 C12 Hf1 C8 114.8(6) .
C15 C12 Hf1 C8 -124.6(7) .
C8 C12 Hf1 C17 -111.5(4) .
C11 C12 Hf1 C17 3.3(5) .
C15 C12 Hf1 C17 123.9(5) .
C8 C12 Hf1 C19 -180.0(4) .
C11 C12 Hf1 C19 -65.2(6) .
C15 C12 Hf1 C19 55.4(7) .
C2 N2 Hf2 O1 -160.7(13) .
C2 N2 Hf2 C34 -28.5(13) .
C2 N2 Hf2 C33 -25.8(14) .
C2 N2 Hf2 C24 112.1(13) .
C2 N2 Hf2 C35 -60.5(13) .
C2 N2 Hf2 C28 118.3(13) .
C2 N2 Hf2 C26 63.9(13) .
C2 N2 Hf2 C25 70.7(13) .
C2 N2 Hf2 C32 -64.2(14) .
C2 N2 Hf2 C27 91.0(13) .
C2 N2 Hf2 C36 -81.3(13) .
C33 C34 Hf2 N2 175.6(3) .
C35 C34 Hf2 N2 -71.8(3) .
C38 C34 Hf2 N2 53.2(4) .
C33 C34 Hf2 O1 -78.3(4) .
C35 C34 Hf2 O1 34.3(4) .
C38 C34 Hf2 O1 159.3(4) .
C35 C34 Hf2 C33 112.6(5) .
C38 C34 Hf2 C33 -122.4(6) .
C33 C34 Hf2 C24 36.8(4) .
C35 C34 Hf2 C24 149.4(3) .
C38 C34 Hf2 C24 -85.6(5) .
C33 C34 Hf2 C35 -112.6(5) .
C38 C34 Hf2 C35 125.0(6) .
C33 C34 Hf2 C28 80.9(4) .
C35 C34 Hf2 C28 -166.5(3) .
C38 C34 Hf2 C28 -41.5(6) .
C33 C34 Hf2 C26 80.2(3) .
C35 C34 Hf2 C26 -167.2(3) .
C38 C34 Hf2 C26 -42.2(4) .
C33 C34 Hf2 C25 47.9(3) .
C35 C34 Hf2 C25 160.5(3) .
C38 C34 Hf2 C25 -74.5(4) .
C33 C34 Hf2 C32 -36.5(3) .
C35 C34 Hf2 C32 76.1(3) .
C38 C34 Hf2 C32 -158.9(5) .
C33 C34 Hf2 C27 101.6(3) .
C35 C34 Hf2 C27 -145.8(3) .
C38 C34 Hf2 C27 -20.9(5) .
C33 C34 Hf2 C36 -76.6(3) .
C35 C34 Hf2 C36 36.0(3) .
C38 C34 Hf2 C36 161.0(5) .
C34 C33 Hf2 N2 -5.1(4) .
C32 C33 Hf2 N2 -121.1(3) .
C34 C33 Hf2 O1 123.7(3) .
C32 C33 Hf2 O1 7.6(4) .
C32 C33 Hf2 C34 -116.0(5) .
C34 C33 Hf2 C24 -152.0(3) .
C32 C33 Hf2 C24 92.0(3) .
C34 C33 Hf2 C35 38.5(3) .
C32 C33 Hf2 C35 -77.5(3) .
C34 C33 Hf2 C28 -134.4(3) .
C32 C33 Hf2 C28 109.6(3) .
C34 C33 Hf2 C26 -99.7(3) .
C32 C33 Hf2 C26 144.3(3) .
C34 C33 Hf2 C25 -131.0(3) .
C32 C33 Hf2 C25 112.9(3) .
C34 C33 Hf2 C32 116.0(5) .
C34 C33 Hf2 C27 -97.2(3) .
C32 C33 Hf2 C27 146.8(3) .
C34 C33 Hf2 C36 78.7(3) .
C32 C33 Hf2 C36 -37.3(3) .
C25 C24 Hf2 N2 -103.6(3) .
C28 C24 Hf2 N2 11.4(4) .
C25 C24 Hf2 O1 157.1(3) .
C28 C24 Hf2 O1 -87.9(3) .
C25 C24 Hf2 C34 20.7(4) .
C28 C24 Hf2 C34 135.7(3) .
C25 C24 Hf2 C33 40.2(3) .
C28 C24 Hf2 C33 155.2(3) .
C25 C24 Hf2 C35 59.8(6) .
C28 C24 Hf2 C35 174.8(4) .
C25 C24 Hf2 C28 -115.0(5) .
C25 C24 Hf2 C26 -37.1(3) .
C28 C24 Hf2 C26 77.9(3) .
C28 C24 Hf2 C25 115.0(5) .
C25 C24 Hf2 C32 73.6(3) .
C28 C24 Hf2 C32 -171.4(3) .
C25 C24 Hf2 C27 -77.8(3) .
C28 C24 Hf2 C27 37.2(3) .
C25 C24 Hf2 C36 93.1(4) .
C28 C24 Hf2 C36 -151.9(3) .
C36 C35 Hf2 N2 -139.7(3) .
C34 C35 Hf2 N2 104.1(3) .
C36 C35 Hf2 O1 -38.1(3) .
C34 C35 Hf2 O1 -154.4(3) .
C36 C35 Hf2 C34 116.3(5) .
C36 C35 Hf2 C33 77.7(3) .
C34 C35 Hf2 C33 -38.5(3) .
C36 C35 Hf2 C24 53.7(6) .
C34 C35 Hf2 C24 -62.5(6) .
C36 C35 Hf2 C26 131.8(3) .
C34 C35 Hf2 C26 15.6(4) .
C36 C35 Hf2 C25 91.0(4) .
C34 C35 Hf2 C25 -25.3(4) .
C36 C35 Hf2 C32 36.9(3) .
C34 C35 Hf2 C32 -79.3(3) .
C36 C35 Hf2 C27 170.6(3) .
C34 C35 Hf2 C27 54.4(4) .
C34 C35 Hf2 C36 -116.3(5) .
C27 C28 Hf2 N2 -56.9(3) .
C24 C28 Hf2 N2 -170.9(3) .
C31 C28 Hf2 N2 66.3(4) .
C27 C28 Hf2 O1 -160.0(3) .
C24 C28 Hf2 O1 86.0(3) .
C31 C28 Hf2 O1 -36.7(4) .
C27 C28 Hf2 C34 35.6(5) .
C24 C28 Hf2 C34 -78.4(4) .
C31 C28 Hf2 C34 158.9(4) .
C27 C28 Hf2 C33 81.1(4) .
C24 C28 Hf2 C33 -32.9(4) .
C31 C28 Hf2 C33 -155.6(4) .
C27 C28 Hf2 C24 114.0(5) .
C31 C28 Hf2 C24 -122.7(6) .
C27 C28 Hf2 C26 36.6(3) .
C24 C28 Hf2 C26 -77.4(3) .
C31 C28 Hf2 C26 159.8(5) .
C27 C28 Hf2 C25 77.0(3) .
C24 C28 Hf2 C25 -37.0(3) .
C31 C28 Hf2 C25 -159.7(5) .
C27 C28 Hf2 C32 125.7(3) .
C24 C28 Hf2 C32 11.7(4) .
C31 C28 Hf2 C32 -111.1(4) .
C24 C28 Hf2 C27 -114.0(5) .
C31 C28 Hf2 C27 123.3(6) .
C27 C28 Hf2 C36 170.8(4) .
C24 C28 Hf2 C36 56.8(5) .
C31 C28 Hf2 C36 -65.9(6) .
C25 C26 Hf2 N2 169.9(3) .
C27 C26 Hf2 N2 55.6(3) .
C25 C26 Hf2 O1 56.0(4) .
C27 C26 Hf2 O1 -58.3(4) .
C25 C26 Hf2 C34 -102.3(3) .
C27 C26 Hf2 C34 143.4(3) .
C25 C26 Hf2 C33 -69.8(3) .
C27 C26 Hf2 C33 175.9(3) .
C25 C26 Hf2 C24 37.1(3) .
C27 C26 Hf2 C24 -77.2(3) .
C25 C26 Hf2 C35 -110.8(3) .
C27 C26 Hf2 C35 134.9(3) .
C25 C26 Hf2 C28 78.2(3) .
C27 C26 Hf2 C28 -36.1(3) .
C27 C26 Hf2 C25 -114.3(4) .
C25 C26 Hf2 C32 -49.7(3) .
C27 C26 Hf2 C32 -164.0(3) .
C25 C26 Hf2 C27 114.3(4) .
C25 C26 Hf2 C36 -71.9(4) .
C27 C26 Hf2 C36 173.8(3) .
C24 C25 Hf2 N2 102.2(3) .
C26 C25 Hf2 N2 -12.7(4) .
C29 C25 Hf2 N2 -134.9(5) .
C24 C25 Hf2 O1 -24.0(3) .
C26 C25 Hf2 O1 -138.9(3) .
C29 C25 Hf2 O1 98.9(5) .
C24 C25 Hf2 C34 -164.1(3) .
C26 C25 Hf2 C34 81.0(3) .
C29 C25 Hf2 C34 -41.2(5) .
C24 C25 Hf2 C33 -139.5(3) .
C26 C25 Hf2 C33 105.6(3) .
C29 C25 Hf2 C33 -16.6(5) .
C26 C25 Hf2 C24 -115.0(4) .
C29 C25 Hf2 C24 122.9(6) .
C24 C25 Hf2 C35 -150.4(3) .
C26 C25 Hf2 C35 94.6(3) .
C29 C25 Hf2 C35 -27.6(6) .
C24 C25 Hf2 C28 37.4(3) .
C26 C25 Hf2 C28 -77.6(3) .
C29 C25 Hf2 C28 160.2(6) .
C24 C25 Hf2 C26 115.0(4) .
C29 C25 Hf2 C26 -122.2(6) .
C24 C25 Hf2 C32 -109.6(3) .
C26 C25 Hf2 C32 135.5(3) .
C29 C25 Hf2 C32 13.3(5) .
C24 C25 Hf2 C27 77.5(3) .
C26 C25 Hf2 C27 -37.5(3) .
C29 C25 Hf2 C27 -159.7(6) .
C24 C25 Hf2 C36 -110.9(3) .
C26 C25 Hf2 C36 134.1(3) .
C29 C25 Hf2 C36 12.0(6) .
C33 C32 Hf2 N2 82.3(4) .
C36 C32 Hf2 N2 -32.1(4) .
C37 C32 Hf2 N2 -154.6(4) .
C33 C32 Hf2 O1 -173.3(3) .
C36 C32 Hf2 O1 72.4(3) .
C37 C32 Hf2 O1 -50.1(5) .
C33 C32 Hf2 C34 36.8(3) .
C36 C32 Hf2 C34 -77.5(3) .
C37 C32 Hf2 C34 160.0(5) .
C36 C32 Hf2 C33 -114.3(5) .
C37 C32 Hf2 C33 123.2(6) .
C33 C32 Hf2 C24 -94.8(3) .
C36 C32 Hf2 C24 150.9(3) .
C37 C32 Hf2 C24 28.4(5) .
C33 C32 Hf2 C35 77.8(3) .
C36 C32 Hf2 C35 -36.6(3) .
C37 C32 Hf2 C35 -159.1(5) .
C33 C32 Hf2 C28 -101.2(4) .
C36 C32 Hf2 C28 144.4(3) .
C37 C32 Hf2 C28 21.9(6) .
C33 C32 Hf2 C26 -39.3(4) .
C36 C32 Hf2 C26 -153.7(3) .
C37 C32 Hf2 C26 83.8(5) .
C33 C32 Hf2 C25 -63.6(3) .
C36 C32 Hf2 C25 -178.0(3) .
C37 C32 Hf2 C25 59.6(5) .
C33 C32 Hf2 C27 -53.9(4) .
C36 C32 Hf2 C27 -168.2(3) .
C37 C32 Hf2 C27 69.3(6) .
C33 C32 Hf2 C36 114.3(5) .
C37 C32 Hf2 C36 -122.5(6) .
C28 C27 Hf2 N2 121.1(3) .
C26 C27 Hf2 N2 -122.6(3) .
C30 C27 Hf2 N2 -2.8(5) .
C28 C27 Hf2 O1 21.1(4) .
C26 C27 Hf2 O1 137.4(3) .
C30 C27 Hf2 O1 -102.8(5) .
C28 C27 Hf2 C34 -158.8(3) .
C26 C27 Hf2 C34 -42.5(4) .
C30 C27 Hf2 C34 77.3(5) .
C28 C27 Hf2 C33 -121.0(3) .
C26 C27 Hf2 C33 -4.7(4) .
C30 C27 Hf2 C33 115.2(5) .
C28 C27 Hf2 C24 -38.1(3) .
C26 C27 Hf2 C24 78.2(3) .
C30 C27 Hf2 C24 -161.9(6) .
C28 C27 Hf2 C35 171.0(3) .
C26 C27 Hf2 C35 -72.7(4) .
C30 C27 Hf2 C35 47.2(6) .
C26 C27 Hf2 C28 116.3(5) .
C30 C27 Hf2 C28 -123.8(6) .
C28 C27 Hf2 C26 -116.3(5) .
C30 C27 Hf2 C26 119.9(6) .
C28 C27 Hf2 C25 -78.8(3) .
C26 C27 Hf2 C25 37.5(3) .
C30 C27 Hf2 C25 157.4(6) .
C28 C27 Hf2 C32 -90.9(4) .
C26 C27 Hf2 C32 25.4(5) .
C30 C27 Hf2 C32 145.3(4) .
C35 C36 Hf2 N2 40.5(3) .
C32 C36 Hf2 N2 156.1(3) .
C39 C36 Hf2 N2 -82.5(5) .
C35 C36 Hf2 O1 141.8(3) .
C32 C36 Hf2 O1 -102.7(3) .
C39 C36 Hf2 O1 18.8(5) .
C35 C36 Hf2 C34 -36.9(3) .
C32 C36 Hf2 C34 78.6(3) .
C39 C36 Hf2 C34 -159.9(6) .
C35 C36 Hf2 C33 -78.0(3) .
C32 C36 Hf2 C33 37.6(3) .
C39 C36 Hf2 C33 159.0(6) .
C35 C36 Hf2 C24 -153.1(3) .
C32 C36 Hf2 C24 -37.5(4) .
C39 C36 Hf2 C24 83.9(5) .
C32 C36 Hf2 C35 115.6(5) .
C39 C36 Hf2 C35 -123.0(6) .
C35 C36 Hf2 C28 171.3(4) .
C32 C36 Hf2 C28 -73.1(5) .
C39 C36 Hf2 C28 48.3(7) .
C35 C36 Hf2 C26 -75.4(4) .
C32 C36 Hf2 C26 40.2(4) .
C39 C36 Hf2 C26 161.6(4) .
C35 C36 Hf2 C25 -113.1(3) .
C32 C36 Hf2 C25 2.4(4) .
C39 C36 Hf2 C25 123.9(5) .
C35 C36 Hf2 C32 -115.6(5) .
C39 C36 Hf2 C32 121.4(6) .
