#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:16:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102967.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_7102967
loop_
_publ_author_name
'Chmura, Amanda J'
'Davidson, Matthew G'
'Frankis, Catherine J'
'Jones, Matthew D'
'Lunn, Matthew D'
_publ_section_title
;
 Highly active and stereoselective zirconium and hafnium alkoxide
 initiators for solvent-free ring-opening polymerization of
 rac-lactide.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1293
_journal_page_last               1295
_journal_paper_doi               10.1039/b718678a
_journal_year                    2008
_chemical_formula_sum            'C54 H87 Hf N O4'
_chemical_formula_weight         992.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   14.57000(10)
_cell_length_b                   14.57000(10)
_cell_length_c                   25.4100(2)
_cell_measurement_reflns_used    86119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     5394.16(7)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81147
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_correction_T_min  0.4385
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.517
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.432(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         12310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0164P)²+3.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                11451
_reflns_number_total             12310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718678a.txt
_cod_data_source_block
d:\mgdgroup\matthe~2\papers\zrc3\xrayre~1\test\k06mgd17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P43
_cod_database_code               7102967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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 0.757335(6) 0.746146(8) 0.389162(14) 0.02333(3) Uani 1 1 d . . .
O1 O 0.85656(15) 0.71436(17) 0.43540(9) 0.0370(5) Uani 1 1 d . A .
N1 N 0.63193(15) 0.78454(15) 0.33163(9) 0.0232(5) Uani 1 1 d . A .
O2 O 0.7714(2) 0.6470(2) 0.33831(13) 0.0295(7) Uani 0.739(3) 1 d P A 1
O2' O 0.7252(5) 0.6245(5) 0.3624(3) 0.0251(17) Uani 0.261(3) 1 d P A 2
C2' C 1.008(2) 0.689(4) 0.4432(13) 0.20(3) Uani 0.33 1 d P A 1
H2'1 H 1.0569 0.7157 0.4648 0.297 Uiso 0.33 1 calc PR A 1
H2'2 H 1.0041 0.7218 0.4097 0.297 Uiso 0.33 1 calc PR A 1
H2'3 H 1.0227 0.6240 0.4363 0.297 Uiso 0.33 1 calc PR A 1
O3 O 0.79705(18) 0.86863(19) 0.36911(11) 0.0296(6) Uani 0.739(3) 1 d P A 1
O3' O 0.8236(5) 0.8265(6) 0.3366(3) 0.0261(19) Uani 0.261(3) 1 d P A 2
C3 C 0.9581(11) 0.7612(11) 0.5004(7) 0.079(5) Uani 0.33 1 d P A 2
H3A H 0.9047 0.7872 0.5185 0.119 Uiso 0.33 1 calc PR A 2
H3B H 0.9888 0.8094 0.4801 0.119 Uiso 0.33 1 calc PR A 2
H3C H 1.0009 0.7360 0.5264 0.119 Uiso 0.33 1 calc PR A 2
C3' C 0.974(2) 0.6023(17) 0.4571(10) 0.119(14) Uani 0.33 1 d P A 2
H3'1 H 1.0398 0.6058 0.4636 0.179 Uiso 0.33 1 calc PR A 2
H3'2 H 0.9628 0.5852 0.4203 0.179 Uiso 0.33 1 calc PR A 2
H3'3 H 0.9463 0.5560 0.4802 0.179 Uiso 0.33 1 calc PR A 2
O4 O 0.65408(17) 0.7391(2) 0.44079(11) 0.0274(7) Uani 0.739(3) 1 d P A 1
O4' O 0.6750(6) 0.8063(6) 0.4371(3) 0.032(2) Uani 0.261(3) 1 d P A 2
C4 C 0.7210(3) 0.6003(3) 0.30121(16) 0.0247(8) Uani 0.739(3) 1 d P A 1
C4' C 0.6829(11) 0.5759(8) 0.3205(6) 0.037(3) Uani 0.261(3) 1 d P A 2
C5 C 0.7292(2) 0.5031(2) 0.29564(13) 0.0359(7) Uani 1 1 d . . .
C6 C 0.6725(2) 0.4614(2) 0.25879(13) 0.0338(7) Uani 1 1 d . A .
H6 H 0.6816 0.3981 0.2517 0.041 Uiso 1 1 calc R . .
C7 C 0.6027(2) 0.5069(2) 0.23141(14) 0.0415(8) Uani 1 1 d . . .
C8 C 0.5990(3) 0.6026(3) 0.23767(16) 0.0280(8) Uani 0.739(3) 1 d P A 1
H8 H 0.5557 0.6365 0.2176 0.034 Uiso 0.739(3) 1 calc PR A 1
C8' C 0.5580(8) 0.5792(7) 0.2589(5) 0.027(2) Uani 0.261(3) 1 d P A 2
H8' H 0.4985 0.5992 0.2488 0.033 Uiso 0.261(3) 1 calc PR A 2
C9 C 0.6563(2) 0.6496(2) 0.27216(14) 0.0251(8) Uani 0.739(3) 1 d P A 1
C9' C 0.6030(7) 0.6193(7) 0.3005(4) 0.026(2) Uani 0.261(3) 1 d P A 2
C10 C 0.8065(2) 0.45054(19) 0.32432(12) 0.0332(6) Uani 1 1 d . A .
C11 C 0.8986(2) 0.4966(2) 0.31353(15) 0.0479(8) Uani 1 1 d . . .
H11A H 0.9475 0.4628 0.3316 0.072 Uiso 1 1 calc R A .
H11B H 0.8970 0.5600 0.3264 0.072 Uiso 1 1 calc R . .
H11C H 0.9106 0.4967 0.2756 0.072 Uiso 1 1 calc R . .
C12 C 0.7880(2) 0.4461(2) 0.38364(14) 0.0486(8) Uani 1 1 d . . .
H12A H 0.7296 0.4145 0.3899 0.073 Uiso 1 1 calc R A .
H12B H 0.7847 0.5085 0.3979 0.073 Uiso 1 1 calc R . .
H12C H 0.8378 0.4125 0.4010 0.073 Uiso 1 1 calc R . .
C13 C 0.8136(2) 0.3512(2) 0.30413(14) 0.0420(8) Uani 1 1 d . . .
H13A H 0.7563 0.3186 0.3118 0.063 Uiso 1 1 calc R A .
H13B H 0.8647 0.3201 0.3217 0.063 Uiso 1 1 calc R . .
H13C H 0.8242 0.3516 0.2660 0.063 Uiso 1 1 calc R . .
C14 C 0.5436(2) 0.4538(2) 0.19192(15) 0.0455(8) Uani 1 1 d . A .
C15 C 0.6051(3) 0.4138(2) 0.14905(14) 0.0506(9) Uani 1 1 d . . .
H15A H 0.6472 0.3690 0.1647 0.076 Uiso 1 1 calc R A .
H15B H 0.6406 0.4633 0.1326 0.076 Uiso 1 1 calc R . .
H15C H 0.5672 0.3835 0.1224 0.076 Uiso 1 1 calc R . .
C16 C 0.4937(3) 0.3754(3) 0.22034(19) 0.0660(12) Uani 1 1 d . . .
H16A H 0.4540 0.3429 0.1953 0.099 Uiso 1 1 calc R A .
H16B H 0.4563 0.4006 0.2490 0.099 Uiso 1 1 calc R . .
H16C H 0.5390 0.3325 0.2349 0.099 Uiso 1 1 calc R . .
C17 C 0.4723(3) 0.5153(3) 0.1658(2) 0.092(2) Uani 1 1 d . . .
H17A H 0.4352 0.4789 0.1414 0.138 Uiso 1 1 calc R A .
H17B H 0.5035 0.5644 0.1464 0.138 Uiso 1 1 calc R . .
H17C H 0.4326 0.5423 0.1928 0.138 Uiso 1 1 calc R . .
C18 C 0.6515(3) 0.7526(3) 0.27764(14) 0.0255(8) Uani 0.739(3) 1 d P A 1
H18A H 0.7107 0.7791 0.2660 0.031 Uiso 0.739(3) 1 calc PR A 1
H18B H 0.6031 0.7761 0.2538 0.031 Uiso 0.739(3) 1 calc PR A 1
C18' C 0.5657(7) 0.7082(7) 0.3260(5) 0.027(2) Uani 0.261(3) 1 d P A 2
H18C H 0.5132 0.7302 0.3046 0.032 Uiso 0.261(3) 1 calc PR A 2
H18D H 0.5417 0.6927 0.3613 0.032 Uiso 0.261(3) 1 calc PR A 2
C19 C 0.6181(3) 0.8860(3) 0.33163(19) 0.0263(9) Uani 0.739(3) 1 d P A 1
H19A H 0.6093 0.9071 0.3683 0.032 Uiso 0.739(3) 1 calc PR A 1
H19B H 0.5615 0.9005 0.3118 0.032 Uiso 0.739(3) 1 calc PR A 1
C19' C 0.6693(8) 0.8047(9) 0.2740(4) 0.028(2) Uani 0.261(3) 1 d P A 2
H19C H 0.7054 0.7511 0.2620 0.034 Uiso 0.261(3) 1 calc PR A 2
H19D H 0.6162 0.8112 0.2499 0.034 Uiso 0.261(3) 1 calc PR A 2
C20 C 0.6969(2) 0.9375(2) 0.30777(15) 0.0260(8) Uani 0.739(3) 1 d P A 1
C20' C 0.7275(7) 0.8884(7) 0.2694(4) 0.023(2) Uani 0.261(3) 1 d P A 2
C21 C 0.7848(3) 0.9309(3) 0.32883(18) 0.0271(9) Uani 0.739(3) 1 d P A 1
C21' C 0.8080(7) 0.8941(7) 0.2994(4) 0.025(2) Uani 0.261(3) 1 d P A 2
C22 C 0.8618(2) 0.9775(2) 0.30539(15) 0.0420(8) Uani 1 1 d . . .
C23 C 0.8413(2) 1.0367(2) 0.26382(12) 0.0312(6) Uani 1 1 d . A .
H23 H 0.8888 1.0755 0.2512 0.037 Uiso 1 1 calc R . .
C24 C 0.7561(2) 1.0425(2) 0.23972(14) 0.0398(7) Uani 1 1 d . . .
C25 C 0.6826(3) 0.9945(2) 0.26465(15) 0.0257(8) Uani 0.739(3) 1 d P A 1
H25 H 0.6221 1.0017 0.2514 0.031 Uiso 0.739(3) 1 calc PR A 1
C25' C 0.7067(7) 0.9574(7) 0.2358(4) 0.024(2) Uani 0.261(3) 1 d P A 2
H25' H 0.6601 0.9498 0.2100 0.029 Uiso 0.261(3) 1 calc PR A 2
C26 C 0.7351(2) 1.1060(2) 0.19319(13) 0.0334(6) Uani 1 1 d . A .
C27 C 0.8163(3) 1.1666(3) 0.17876(17) 0.0531(11) Uani 1 1 d . . .
H27A H 0.868(3) 1.131(3) 0.1727(16) 0.061(13) Uiso 1 1 d . . .
H27B H 0.832(3) 1.205(3) 0.2172(17) 0.064(12) Uiso 1 1 d . . .
H27C H 0.799(3) 1.198(4) 0.152(2) 0.094(17) Uiso 1 1 d . . .
C28 C 0.6548(3) 1.1680(3) 0.20750(19) 0.0556(10) Uani 1 1 d . . .
H28A H 0.601(3) 1.123(3) 0.2114(14) 0.049(10) Uiso 1 1 d . . .
H28B H 0.665(3) 1.214(3) 0.236(2) 0.082(15) Uiso 1 1 d . . .
H28C H 0.630(3) 1.210(3) 0.1748(19) 0.087(16) Uiso 1 1 d . . .
C29 C 0.7082(4) 1.0473(4) 0.1457(2) 0.0695(12) Uani 1 1 d . . .
H29A H 0.644(4) 1.017(3) 0.150(2) 0.089(16) Uiso 1 1 d . . .
H29B H 0.759(3) 1.010(3) 0.1384(18) 0.060(12) Uiso 1 1 d . . .
H29C H 0.702(3) 1.084(3) 0.116(2) 0.066(13) Uiso 1 1 d . . .
C30 C 0.9573(2) 0.9718(2) 0.33024(14) 0.0373(7) Uani 1 1 d . A .
C31 C 0.9521(2) 0.9910(3) 0.38969(17) 0.0545(9) Uani 1 1 d . . .
H31A H 0.9249 1.0517 0.3956 0.082 Uiso 1 1 calc R A .
H31B H 1.0140 0.9895 0.4047 0.082 Uiso 1 1 calc R . .
H31C H 0.9140 0.9441 0.4067 0.082 Uiso 1 1 calc R . .
C32 C 0.9989(3) 0.8764(2) 0.32096(19) 0.0618(11) Uani 1 1 d . . .
H32A H 0.9608 0.8299 0.3382 0.093 Uiso 1 1 calc R A .
H32B H 1.0611 0.8745 0.3357 0.093 Uiso 1 1 calc R . .
H32C H 1.0015 0.8640 0.2831 0.093 Uiso 1 1 calc R . .
C33 C 1.0231(2) 1.0427(2) 0.30656(14) 0.0445(8) Uani 1 1 d . . .
H33A H 1.0306 1.0307 0.2689 0.067 Uiso 1 1 calc R A .
H33B H 1.0829 1.0383 0.3241 0.067 Uiso 1 1 calc R . .
H33C H 0.9979 1.1045 0.3116 0.067 Uiso 1 1 calc R . .
C34 C 0.5448(3) 0.7403(3) 0.35071(16) 0.0256(8) Uani 0.739(3) 1 d P A 1
H34A H 0.5550 0.6733 0.3531 0.031 Uiso 0.739(3) 1 calc PR A 1
H34B H 0.4963 0.7508 0.3240 0.031 Uiso 0.739(3) 1 calc PR A 1
C34' C 0.5864(10) 0.8671(9) 0.3478(5) 0.029(3) Uani 0.261(3) 1 d P A 2
H34C H 0.5425 0.8863 0.3202 0.035 Uiso 0.261(3) 1 calc PR A 2
H34D H 0.6323 0.9167 0.3522 0.035 Uiso 0.261(3) 1 calc PR A 2
C35 C 0.5100(2) 0.7739(2) 0.40317(13) 0.0236(8) Uani 0.739(3) 1 d P A 1
C35' C 0.5350(7) 0.8534(6) 0.3996(4) 0.025(2) Uani 0.261(3) 1 d P A 2
C36 C 0.5680(3) 0.7693(3) 0.44705(17) 0.0256(8) Uani 0.739(3) 1 d P A 1
C36' C 0.5857(8) 0.8257(9) 0.4453(4) 0.022(2) Uani 0.261(3) 1 d P A 2
C37 C 0.5358(2) 0.8007(2) 0.49656(13) 0.0384(7) Uani 1 1 d . . .
C38 C 0.4455(2) 0.8286(2) 0.49918(13) 0.0346(7) Uani 1 1 d . A .
H38 H 0.4212 0.8432 0.5329 0.041 Uiso 1 1 calc R . .
C39 C 0.3872(2) 0.8370(3) 0.45564(13) 0.0455(8) Uani 1 1 d . . .
C40 C 0.4202(3) 0.8056(3) 0.40788(15) 0.0297(8) Uani 0.739(3) 1 d P A 1
H40 H 0.3811 0.8056 0.3779 0.036 Uiso 0.739(3) 1 calc PR A 1
C40' C 0.4417(3) 0.8674(3) 0.40251(18) 0.035(3) Uani 0.261(3) 1 d P A 2
H40' H 0.4096 0.8945 0.3739 0.041 Uiso 0.261(3) 1 calc PR A 2
C101 C 0.9305(3) 0.6942(3) 0.46785(18) 0.0675(13) Uiso 0.33 1 d PR A 1
H101 H 0.9375 0.7513 0.4893 0.081 Uiso 0.33 1 calc PR A 1
C2 C 0.8959(3) 0.6255(3) 0.50708(18) 0.099(8) Uani 0.33 1 d PR A 1
H2A H 0.9481 0.5965 0.5248 0.148 Uiso 0.33 1 calc PR A 1
H2B H 0.8598 0.5785 0.4889 0.148 Uiso 0.33 1 calc PR A 1
H2C H 0.8574 0.6566 0.5332 0.148 Uiso 0.33 1 calc PR A 1
C41 C 0.2880(2) 0.8675(3) 0.46233(14) 0.0462(9) Uani 1 1 d . A .
C42 C 0.2393(3) 0.8032(3) 0.5023(2) 0.0761(14) Uani 1 1 d . . .
H42A H 0.2356 0.7411 0.4876 0.114 Uiso 1 1 calc R A .
H42B H 0.1773 0.8261 0.5093 0.114 Uiso 1 1 calc R . .
H42C H 0.2744 0.8017 0.5352 0.114 Uiso 1 1 calc R . .
C43 C 0.2869(3) 0.9645(3) 0.48605(16) 0.0539(9) Uani 1 1 d . . .
H43A H 0.3140 0.9629 0.5213 0.081 Uiso 1 1 calc R A .
H43B H 0.2234 0.9864 0.4884 0.081 Uiso 1 1 calc R . .
H43C H 0.3225 1.0060 0.4636 0.081 Uiso 1 1 calc R . .
C44 C 0.2365(3) 0.8704(5) 0.4104(2) 0.117(3) Uani 1 1 d . . .
H44A H 0.2663 0.9142 0.3867 0.176 Uiso 1 1 calc R A .
H44B H 0.1729 0.8894 0.4166 0.176 Uiso 1 1 calc R . .
H44C H 0.2371 0.8092 0.3943 0.176 Uiso 1 1 calc R . .
C45 C 0.5973(2) 0.7932(2) 0.54587(11) 0.0327(6) Uani 1 1 d . A .
C46 C 0.6316(2) 0.6943(2) 0.55197(15) 0.0488(8) Uani 1 1 d . . .
H46A H 0.6677 0.6890 0.5844 0.073 Uiso 1 1 calc R A .
H46B H 0.6701 0.6781 0.5217 0.073 Uiso 1 1 calc R . .
H46C H 0.5790 0.6525 0.5537 0.073 Uiso 1 1 calc R . .
C47 C 0.6779(2) 0.8596(3) 0.54214(14) 0.0474(8) Uani 1 1 d . . .
H47A H 0.6548 0.9220 0.5364 0.071 Uiso 1 1 calc R A .
H47B H 0.7175 0.8418 0.5127 0.071 Uiso 1 1 calc R . .
H47C H 0.7132 0.8577 0.5749 0.071 Uiso 1 1 calc R . .
C48 C 0.5433(2) 0.8177(2) 0.59544(12) 0.0394(7) Uani 1 1 d . . .
H48A H 0.5211 0.8810 0.5928 0.059 Uiso 1 1 calc R A .
H48B H 0.5833 0.8119 0.6263 0.059 Uiso 1 1 calc R . .
H48C H 0.4910 0.7760 0.5991 0.059 Uiso 1 1 calc R . .
C49 C 0.5977(6) 0.8471(8) 0.8289(5) 0.220(6) Uani 1 1 d . . .
H49A H 0.6175 0.7834 0.8339 0.330 Uiso 1 1 calc R . .
H49B H 0.6511 0.8879 0.8313 0.330 Uiso 1 1 calc R . .
H49C H 0.5692 0.8536 0.7942 0.330 Uiso 1 1 calc R . .
C50 C 0.5391(6) 0.8686(5) 0.8650(4) 0.160(4) Uani 1 1 d . . .
H50A H 0.5416 0.9365 0.8665 0.192 Uiso 1 1 calc R . .
H50B H 0.5677 0.8470 0.8981 0.192 Uiso 1 1 calc R . .
C51 C 0.4458(5) 0.8479(5) 0.8711(3) 0.120(3) Uani 1 1 d . . .
H51A H 0.4155 0.8744 0.8397 0.144 Uiso 1 1 calc R . .
H51B H 0.4418 0.7805 0.8669 0.144 Uiso 1 1 calc R . .
C52 C 0.3884(6) 0.8683(6) 0.9124(3) 0.132(3) Uani 1 1 d . . .
H52A H 0.3919 0.9357 0.9169 0.158 Uiso 1 1 calc R . .
H52B H 0.4176 0.8412 0.9440 0.158 Uiso 1 1 calc R . .
C53 C 0.2883(5) 0.8444(4) 0.9163(2) 0.0969(17) Uani 1 1 d . . .
H53A H 0.2564 0.8631 0.8836 0.116 Uiso 1 1 calc R . .
H53B H 0.2812 0.7772 0.9204 0.116 Uiso 1 1 calc R . .
C54 C 0.2487(6) 0.8896(5) 0.9598(3) 0.142(3) Uani 1 1 d . . .
H54A H 0.2784 0.8687 0.9922 0.214 Uiso 1 1 calc R . .
H54B H 0.1830 0.8754 0.9613 0.214 Uiso 1 1 calc R . .
H54C H 0.2570 0.9560 0.9560 0.214 Uiso 1 1 calc R . .
C99 C 1.0033(17) 0.649(3) 0.4376(10) 0.092(14) Uani 0.33 1 d P A 3
H99A H 1.0008 0.6692 0.4009 0.138 Uiso 0.33 1 calc PR A 3
H99B H 0.9945 0.5820 0.4390 0.138 Uiso 0.33 1 calc PR A 3
H99C H 1.0632 0.6644 0.4526 0.138 Uiso 0.33 1 calc PR A 3
C99' C 0.9177(10) 0.700(2) 0.5205(5) 0.114(10) Uani 0.33 1 d P A 3
H99D H 0.9552 0.7495 0.5348 0.171 Uiso 0.33 1 calc PR A 3
H99E H 0.9358 0.6414 0.5369 0.171 Uiso 0.33 1 calc PR A 3
H99F H 0.8528 0.7117 0.5279 0.171 Uiso 0.33 1 calc PR A 3
C102 C 0.9305(3) 0.6942(3) 0.46785(18) 0.0675(13) Uiso 0.33 1 d P A 2
H102 H 0.8893 0.6675 0.4954 0.081 Uiso 0.33 1 calc PR A 2
C103 C 0.9305(3) 0.6942(3) 0.46785(18) 0.0675(13) Uiso 0.33 1 d P A 3
H103 H 0.9584 0.7567 0.4649 0.081 Uiso 0.33 1 calc PR A 3
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Hf1 O4' 101.1(3) . . ?
O1 Hf1 O3 99.07(11) . . ?
O4' Hf1 O3 86.2(3) . . ?
O1 Hf1 O2 98.49(11) . . ?
O4' Hf1 O2 145.5(3) . . ?
O3 Hf1 O2 118.38(13) . . ?
O1 Hf1 O2' 100.1(2) . . ?
O4' Hf1 O2' 119.0(4) . . ?
O3 Hf1 O2' 144.3(3) . . ?
O2 Hf1 O2' 28.7(2) . . ?
O1 Hf1 O4 98.78(11) . . ?
O4' Hf1 O4 30.4(3) . . ?
O3 Hf1 O4 116.31(13) . . ?
O2 Hf1 O4 118.45(15) . . ?
O2' Hf1 O4 90.1(3) . . ?
O1 Hf1 O3' 100.6(2) . . ?
O4' Hf1 O3' 117.0(4) . . ?
O3 Hf1 O3' 32.1(3) . . ?
O2 Hf1 O3' 86.6(3) . . ?
O2' Hf1 O3' 114.1(4) . . ?
O4 Hf1 O3' 145.4(3) . . ?
O1 Hf1 N1 179.33(9) . . ?
O4' Hf1 N1 78.8(2) . . ?
O3 Hf1 N1 81.57(9) . . ?
O2 Hf1 N1 81.35(10) . . ?
O2' Hf1 N1 79.5(2) . . ?
O4 Hf1 N1 80.75(10) . . ?
O3' Hf1 N1 80.0(2) . . ?
C101 O1 Hf1 177.6(3) . . ?
C34' N1 C18 128.4(5) . . ?
C34' N1 C18' 110.9(8) . . ?
C18 N1 C18' 78.4(5) . . ?
C34' N1 C19 26.7(5) . . ?
C18 N1 C19 109.8(3) . . ?
C18' N1 C19 131.1(5) . . ?
C34' N1 C34 82.9(6) . . ?
C18 N1 C34 109.1(3) . . ?
C18' N1 C34 32.7(5) . . ?
C19 N1 C34 108.1(3) . . ?
C34' N1 C19' 105.5(7) . . ?
C18 N1 C19' 30.3(4) . . ?
C18' N1 C19' 105.8(7) . . ?
C19 N1 C19' 82.1(5) . . ?
C34 N1 C19' 131.7(5) . . ?
C34' N1 Hf1 111.8(6) . . ?
C18 N1 Hf1 110.16(19) . . ?
C18' N1 Hf1 112.3(4) . . ?
C19 N1 Hf1 109.4(2) . . ?
C34 N1 Hf1 110.23(19) . . ?
C19' N1 Hf1 110.1(4) . . ?
C4 O2 Hf1 139.9(2) . . ?
C4' O2' Hf1 144.8(7) . . ?
C21 O3 Hf1 139.5(2) . . ?
C21' O3' Hf1 141.7(7) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C36 O4 Hf1 140.0(3) . . ?
C36' O4' Hf1 142.8(8) . . ?
O2 C4 C9 117.9(3) . . ?
O2 C4 C5 120.9(3) . . ?
C9 C4 C5 120.9(3) . . ?
C5 C4' O2' 120.3(11) . . ?
C5 C4' C9' 124.6(11) . . ?
O2' C4' C9' 113.8(11) . . ?
C6 C5 C4' 110.3(6) . . ?
C6 C5 C4 116.8(3) . . ?
C4' C5 C4 33.7(5) . . ?
C6 C5 C10 122.4(3) . . ?
C4' C5 C10 120.8(6) . . ?
C4 C5 C10 120.4(3) . . ?
C5 C6 C7 124.1(3) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C8 116.3(3) . . ?
C6 C7 C8' 116.0(5) . . ?
C8 C7 C8' 36.0(5) . . ?
C6 C7 C14 119.7(3) . . ?
C8 C7 C14 123.6(3) . . ?
C8' C7 C14 116.0(5) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C9' C8' C7 118.3(9) . . ?
C9' C8' H8' 120.8 . . ?
C7 C8' H8' 120.8 . . ?
C8 C9 C4 119.0(3) . . ?
C8 C9 C18 121.4(3) . . ?
C4 C9 C18 119.6(3) . . ?
C8' C9' C4' 118.5(10) . . ?
C8' C9' C18' 120.7(9) . . ?
C4' C9' C18' 120.8(10) . . ?
C11 C10 C12 110.5(3) . . ?
C11 C10 C13 107.2(3) . . ?
C12 C10 C13 107.5(3) . . ?
C11 C10 C5 109.8(3) . . ?
C12 C10 C5 110.9(2) . . ?
C13 C10 C5 111.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 108.3(4) . . ?
C17 C14 C7 111.8(3) . . ?
C15 C14 C7 109.2(3) . . ?
C17 C14 C16 108.7(4) . . ?
C15 C14 C16 109.2(3) . . ?
C7 C14 C16 109.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C9 114.1(3) . . ?
N1 C18 H18A 108.7 . . ?
C9 C18 H18A 108.7 . . ?
N1 C18 H18B 108.7 . . ?
C9 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N1 C18' C9' 116.1(8) . . ?
N1 C18' H18C 108.3 . . ?
C9' C18' H18C 108.3 . . ?
N1 C18' H18D 108.3 . . ?
C9' C18' H18D 108.3 . . ?
H18C C18' H18D 107.4 . . ?
N1 C19 C20 113.1(3) . . ?
N1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20' C19' N1 114.8(8) . . ?
C20' C19' H19C 108.6 . . ?
N1 C19' H19C 108.6 . . ?
C20' C19' H19D 108.6 . . ?
N1 C19' H19D 108.6 . . ?
H19C C19' H19D 107.6 . . ?
C25 C20 C21 118.8(3) . . ?
C25 C20 C19 120.2(4) . . ?
C21 C20 C19 121.0(4) . . ?
C25' C20' C21' 119.1(9) . . ?
C25' C20' C19' 122.0(9) . . ?
C21' C20' C19' 118.8(9) . . ?
O3 C21 C20 116.7(3) . . ?
O3 C21 C22 121.1(3) . . ?
C20 C21 C22 121.7(4) . . ?
O3' C21' C20' 117.8(9) . . ?
O3' C21' C22 115.8(8) . . ?
C20' C21' C22 123.8(8) . . ?
C23 C22 C21 116.0(3) . . ?
C23 C22 C21' 108.8(5) . . ?
C21 C22 C21' 39.6(5) . . ?
C23 C22 C30 122.7(3) . . ?
C21 C22 C30 120.8(3) . . ?
C21' C22 C30 119.2(5) . . ?
C24 C23 C22 124.3(3) . . ?
C24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C23 C24 C25 116.5(3) . . ?
C23 C24 C25' 115.2(4) . . ?
C25 C24 C25' 39.8(4) . . ?
C23 C24 C26 123.9(3) . . ?
C25 C24 C26 119.2(3) . . ?
C25' C24 C26 111.5(4) . . ?
C20 C25 C24 122.0(3) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C20' C25' C24 119.0(8) . . ?
C20' C25' H25' 120.5 . . ?
C24 C25' H25' 120.5 . . ?
C27 C26 C28 108.1(3) . . ?
C27 C26 C29 109.5(3) . . ?
C28 C26 C29 108.8(4) . . ?
C27 C26 C24 112.4(3) . . ?
C28 C26 C24 109.1(3) . . ?
C29 C26 C24 108.8(3) . . ?
C26 C27 H27A 110(3) . . ?
C26 C27 H27B 104(2) . . ?
H27A C27 H27B 104(3) . . ?
C26 C27 H27C 106(3) . . ?
H27A C27 H27C 113(4) . . ?
H27B C27 H27C 119(4) . . ?
C26 C28 H28A 103(2) . . ?
C26 C28 H28B 117(3) . . ?
H28A C28 H28B 119(4) . . ?
C26 C28 H28C 113(3) . . ?
H28A C28 H28C 101(3) . . ?
H28B C28 H28C 103(4) . . ?
C26 C29 H29A 112(3) . . ?
C26 C29 H29B 106(3) . . ?
H29A C29 H29B 119(4) . . ?
C26 C29 H29C 111(3) . . ?
H29A C29 H29C 104(4) . . ?
H29B C29 H29C 104(4) . . ?
C22 C30 C33 111.7(3) . . ?
C22 C30 C32 110.2(3) . . ?
C33 C30 C32 107.6(3) . . ?
C22 C30 C31 110.5(3) . . ?
C33 C30 C31 107.1(3) . . ?
C32 C30 C31 109.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C35 115.5(3) . . ?
N1 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N1 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
N1 C34' C35' 111.4(8) . . ?
N1 C34' H34C 109.4 . . ?
C35' C34' H34C 109.4 . . ?
N1 C34' H34D 109.4 . . ?
C35' C34' H34D 109.4 . . ?
H34C C34' H34D 108.0 . . ?
C40 C35 C36 120.9(3) . . ?
C40 C35 C34 120.0(3) . . ?
C36 C35 C34 119.1(3) . . ?
C40' C35' C36' 120.4(9) . . ?
C40' C35' C34' 120.8(9) . . ?
C36' C35' C34' 118.8(10) . . ?
O4 C36 C35 119.1(4) . . ?
O4 C36 C37 121.4(4) . . ?
C35 C36 C37 119.5(3) . . ?
O4' C36' C35' 115.5(10) . . ?
O4' C36' C37 122.6(9) . . ?
C35' C36' C37 120.7(9) . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C36' 115.0(5) . . ?
C36 C37 C36' 33.7(4) . . ?
C38 C37 C45 122.4(3) . . ?
C36 C37 C45 120.4(3) . . ?
C36' C37 C45 115.5(5) . . ?
C37 C38 C39 124.5(3) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C40 C39 C38 116.9(3) . . ?
C40 C39 C41 121.7(3) . . ?
C38 C39 C41 120.9(3) . . ?
C40 C39 C40' 36.2(2) . . ?
C38 C39 C40' 112.5(3) . . ?
C41 C39 C40' 118.4(3) . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C35' C40' C39 119.1(5) . . ?
C35' C40' H40' 120.4 . . ?
C39 C40' H40' 120.4 . . ?
C2' C101 O1 113.8(15) . . ?
C2' C101 C2 125(2) . . ?
O1 C101 C2 106.0(2) . . ?
C2' C101 H101 103.1 . . ?
O1 C101 H101 103.1 . . ?
C2 C101 H101 103.1 . . ?
C44 C41 C39 112.3(3) . . ?
C44 C41 C43 108.1(4) . . ?
C39 C41 C43 108.8(3) . . ?
C44 C41 C42 111.0(4) . . ?
C39 C41 C42 109.2(3) . . ?
C43 C41 C42 107.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 107.4(3) . . ?
C47 C45 C46 110.6(3) . . ?
C48 C45 C46 107.7(3) . . ?
C47 C45 C37 110.6(3) . . ?
C48 C45 C37 110.7(2) . . ?
C46 C45 C37 109.8(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 C51 132.0(11) . . ?
C49 C50 H50A 104.2 . . ?
C51 C50 H50A 104.2 . . ?
C49 C50 H50B 104.2 . . ?
C51 C50 H50B 104.2 . . ?
H50A C50 H50B 105.6 . . ?
C52 C51 C50 129.0(9) . . ?
C52 C51 H51A 105.0 . . ?
C50 C51 H51A 105.0 . . ?
C52 C51 H51B 105.0 . . ?
C50 C51 H51B 105.0 . . ?
H51A C51 H51B 105.9 . . ?
C51 C52 C53 126.3(8) . . ?
C51 C52 H52A 105.7 . . ?
C53 C52 H52A 105.7 . . ?
C51 C52 H52B 105.7 . . ?
C53 C52 H52B 105.7 . . ?
H52A C52 H52B 106.2 . . ?
C54 C53 C52 110.0(7) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 O1 1.920(2) . ?
Hf1 O4' 1.921(9) . ?
Hf1 O3 1.944(3) . ?
Hf1 O2 1.949(3) . ?
Hf1 O2' 1.956(7) . ?
Hf1 O4 1.999(3) . ?
Hf1 O3' 2.022(7) . ?
Hf1 N1 2.406(2) . ?
O1 C101 1.388(5) . ?
N1 C34' 1.434(14) . ?
N1 C18 1.477(4) . ?
N1 C18' 1.480(10) . ?
N1 C19 1.491(5) . ?
N1 C34 1.504(4) . ?
N1 C19' 1.590(11) . ?
O2 C4 1.375(5) . ?
O2' C4' 1.419(14) . ?
C2' C101 1.30(3) . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
O3 C21 1.380(5) . ?
O3' C21' 1.383(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
O4 C36 1.339(5) . ?
O4' C36' 1.348(14) . ?
C4 C9 1.397(5) . ?
C4 C5 1.428(5) . ?
C4' C5 1.407(16) . ?
C4' C9' 1.419(18) . ?
C5 C6 1.389(4) . ?
C5 C10 1.545(4) . ?
C6 C7 1.398(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(5) . ?
C7 C8' 1.422(12) . ?
C7 C14 1.533(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C8' C9' 1.373(14) . ?
C8' H8' 0.9500 . ?
C9 C18 1.508(5) . ?
C9' C18' 1.547(15) . ?
C10 C11 1.526(5) . ?
C10 C12 1.533(5) . ?
C10 C13 1.539(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.523(5) . ?
C14 C15 1.527(5) . ?
C14 C16 1.535(6) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19 C20 1.499(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19' C20' 1.490(15) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20 C25 1.391(5) . ?
C20 C21 1.392(5) . ?
C20' C25' 1.353(13) . ?
C20' C21' 1.402(14) . ?
C21 C22 1.440(5) . ?
C21' C22 1.454(11) . ?
C22 C23 1.395(4) . ?
C22 C30 1.531(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.428(5) . ?
C24 C25' 1.437(11) . ?
C24 C26 1.532(4) . ?
C25 H25 0.9500 . ?
C25' H25' 0.9500 . ?
C26 C27 1.521(5) . ?
C26 C28 1.522(5) . ?
C26 C29 1.530(5) . ?
C27 H27A 0.92(4) . ?
C27 H27B 1.15(4) . ?
C27 H27C 0.87(6) . ?
C28 H28A 1.03(4) . ?
C28 H28B 1.00(5) . ?
C28 H28C 1.09(5) . ?
C29 H29A 1.04(5) . ?
C29 H29B 0.94(4) . ?
C29 H29C 0.93(5) . ?
C30 C33 1.532(4) . ?
C30 C32 1.534(5) . ?
C30 C31 1.538(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.508(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34' C35' 1.526(16) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35 C40 1.393(5) . ?
C35 C36 1.400(5) . ?
C35' C40' 1.378(11) . ?
C35' C36' 1.435(15) . ?
C36 C37 1.418(5) . ?
C36' C37 1.535(12) . ?
C37 C38 1.378(4) . ?
C37 C45 1.544(4) . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 C41 1.522(4) . ?
C39 C40' 1.628(6) . ?
C40 H40 0.9500 . ?
C40' H40' 0.9500 . ?
C101 C2 1.4993 . ?
C101 H101 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C41 C44 1.519(6) . ?
C41 C43 1.536(5) . ?
C41 C42 1.553(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.525(4) . ?
C45 C48 1.527(4) . ?
C45 C46 1.533(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.291(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.401(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.374(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.503(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.409(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99' H99D 0.9800 . ?
C99' H99E 0.9800 . ?
C99' H99F 0.9800 . ?
