#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:30:57 +0100 (lun 21 de mar de 2016) $
#$Revision: 178716 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/27/4082772.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_4082772
loop_
_publ_author_name
'Ebert, Hanna'
'Timmermann, Vanessa'
'Oswald, Tim'
'Saak, Wolfgang'
'Schmidtmann, Marc'
'Friedemann, Marion'
'Haase, Detlev'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1440
_journal_paper_doi               10.1021/om500031s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C80 H76 Zr2'
_chemical_formula_weight         1219.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.4530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4159(4)
_cell_length_b                   14.2516(4)
_cell_length_c                   27.5706(7)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      2.36
_cell_volume                     6438.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond Crystal Impact, 2010)'
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            51640
_diffrn_reflns_theta_full        32.66
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.9145
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         11589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0374
_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)+(0.0420P)²+4.0221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                8895
_reflns_number_total             11589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500031s_si_001.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4082772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zr1 Zr 0.400406(8) -0.028856(10) 0.226765(4) 0.02297(4) Uani 1 1 d .
H1 H 0.4820(13) -0.0282(13) 0.2834(8) 0.040(5) Uiso 1 1 d .
C1 C 0.32408(9) -0.15761(10) 0.24628(5) 0.0253(3) Uani 1 1 d .
C2 C 0.40170(9) -0.19763(10) 0.23641(5) 0.0255(3) Uani 1 1 d .
H2 H 0.4388 -0.2256 0.2599 0.031 Uiso 1 1 calc R
C3 C 0.41431(10) -0.18886(11) 0.18629(5) 0.0296(3) Uani 1 1 d .
H3 H 0.4614 -0.2085 0.1706 0.036 Uiso 1 1 calc R
C4 C 0.34501(11) -0.14616(13) 0.16383(5) 0.0352(4) Uani 1 1 d .
H4 H 0.3370 -0.1316 0.1303 0.042 Uiso 1 1 calc R
C5 C 0.28897(10) -0.12845(12) 0.19975(5) 0.0321(3) Uani 1 1 d .
H5 H 0.2364 -0.1015 0.1940 0.039 Uiso 1 1 calc R
C7 C 0.31484(9) -0.10446(10) 0.29031(5) 0.0255(3) Uani 1 1 d .
C8 C 0.35427(9) -0.14418(10) 0.33640(5) 0.0248(3) Uani 1 1 d .
C9 C 0.35145(11) -0.24000(11) 0.34566(5) 0.0319(3) Uani 1 1 d .
H9 H 0.3267 -0.2807 0.3218 0.038 Uiso 1 1 calc R
C10 C 0.38409(12) -0.27741(13) 0.38918(6) 0.0391(4) Uani 1 1 d .
H10 H 0.3816 -0.3432 0.3943 0.047 Uiso 1 1 calc R
C11 C 0.42028(11) -0.22069(14) 0.42531(5) 0.0362(4) Uani 1 1 d .
C12 C 0.42082(11) -0.12507(14) 0.41674(6) 0.0375(4) Uani 1 1 d .
H12 H 0.4433 -0.0842 0.4413 0.045 Uiso 1 1 calc R
C13 C 0.38936(10) -0.08758(12) 0.37317(6) 0.0341(3) Uani 1 1 d .
H13 H 0.3918 -0.0217 0.3683 0.041 Uiso 1 1 calc R
C14 C 0.45842(14) -0.26136(19) 0.47189(7) 0.0570(6) Uani 1 1 d .
H14A H 0.4475 -0.3289 0.4729 0.085 Uiso 1 1 calc R
H14B H 0.4350 -0.2309 0.4997 0.085 Uiso 1 1 calc R
H14C H 0.5175 -0.2507 0.4733 0.085 Uiso 1 1 calc R
C15 C 0.23313(10) -0.06132(11) 0.29849(5) 0.0297(3) Uani 1 1 d .
C16 C 0.16187(11) -0.10953(13) 0.28599(7) 0.0410(4) Uani 1 1 d .
H16 H 0.1648 -0.1700 0.2717 0.049 Uiso 1 1 calc R
C17 C 0.08609(12) -0.07102(16) 0.29392(9) 0.0527(5) Uani 1 1 d .
H17 H 0.0381 -0.1060 0.2853 0.063 Uiso 1 1 calc R
C18 C 0.07923(13) 0.01716(15) 0.31410(9) 0.0519(6) Uani 1 1 d .
C19 C 0.15030(13) 0.06432(14) 0.32814(7) 0.0439(4) Uani 1 1 d .
H19 H 0.1471 0.1244 0.3429 0.053 Uiso 1 1 calc R
C20 C 0.22604(11) 0.02571(12) 0.32111(6) 0.0353(4) Uani 1 1 d .
H20 H 0.2740 0.0589 0.3318 0.042 Uiso 1 1 calc R
C21 C -0.00397(15) 0.0605(2) 0.32026(12) 0.0748(8) Uani 1 1 d .
H21A H -0.0172 0.1040 0.2934 0.112 Uiso 1 1 calc R
H21B H -0.0031 0.0946 0.3511 0.112 Uiso 1 1 calc R
H21C H -0.0453 0.0109 0.3202 0.112 Uiso 1 1 calc R
C22 C 0.39132(10) 0.10286(11) 0.16379(5) 0.0280(3) Uani 1 1 d .
C23 C 0.42729(12) 0.14170(11) 0.20749(5) 0.0337(3) Uani 1 1 d .
H23 H 0.4814 0.1649 0.2120 0.040 Uiso 1 1 calc R
C24 C 0.36880(14) 0.13984(12) 0.24294(6) 0.0440(5) Uani 1 1 d .
H24 H 0.3767 0.1617 0.2754 0.053 Uiso 1 1 calc R
C25 C 0.29740(13) 0.10043(14) 0.22203(7) 0.0463(5) Uani 1 1 d .
H25 H 0.2484 0.0902 0.2379 0.056 Uiso 1 1 calc R
C26 C 0.31034(10) 0.07818(13) 0.17296(6) 0.0364(4) Uani 1 1 d .
H26 H 0.2713 0.0513 0.1502 0.044 Uiso 1 1 calc R
C27 C 0.43223(9) 0.09384(11) 0.11615(5) 0.0269(3) Uani 1 1 d .
H27 H 0.4687 0.0376 0.1189 0.032 Uiso 1 1 calc R
C28 C 0.48602(9) 0.17828(11) 0.10678(5) 0.0279(3) Uani 1 1 d .
C29 C 0.56261(11) 0.16563(14) 0.08909(6) 0.0379(4) Uani 1 1 d .
H29 H 0.5818 0.1039 0.0836 0.045 Uiso 1 1 calc R
C30 C 0.61161(12) 0.24196(15) 0.07924(7) 0.0462(5) Uani 1 1 d .
H30 H 0.6641 0.2313 0.0676 0.055 Uiso 1 1 calc R
C31 C 0.58548(12) 0.33347(15) 0.08601(7) 0.0445(4) Uani 1 1 d .
C32 C 0.50826(12) 0.34549(14) 0.10301(7) 0.0418(4) Uani 1 1 d .
H32 H 0.4881 0.4072 0.1073 0.050 Uiso 1 1 calc R
C33 C 0.45985(11) 0.26957(12) 0.11385(6) 0.0347(3) Uani 1 1 d .
H33 H 0.4079 0.2802 0.1263 0.042 Uiso 1 1 calc R
C34 C 0.63763(16) 0.41679(19) 0.07477(11) 0.0689(7) Uani 1 1 d .
H34A H 0.6096 0.4546 0.0492 0.103 Uiso 1 1 calc R
H34B H 0.6900 0.3949 0.0637 0.103 Uiso 1 1 calc R
H34C H 0.6472 0.4550 0.1041 0.103 Uiso 1 1 calc R
C35 C 0.37064(10) 0.07665(12) 0.07338(5) 0.0312(3) Uani 1 1 d .
C36 C 0.37454(12) -0.00401(16) 0.04588(7) 0.0451(4) Uani 1 1 d .
H36 H 0.4150 -0.0499 0.0541 0.054 Uiso 1 1 calc R
C37 C 0.31897(14) -0.01856(19) 0.00586(7) 0.0599(7) Uani 1 1 d .
H37 H 0.3222 -0.0746 -0.0126 0.072 Uiso 1 1 calc R
C38 C 0.25994(13) 0.0467(2) -0.00720(7) 0.0592(7) Uani 1 1 d .
C39 C 0.25556(13) 0.12623(18) 0.02067(7) 0.0530(6) Uani 1 1 d .
H39 H 0.2147 0.1717 0.0125 0.064 Uiso 1 1 calc R
C40 C 0.30967(12) 0.14128(14) 0.06052(7) 0.0425(4) Uani 1 1 d .
H40 H 0.3050 0.1967 0.0793 0.051 Uiso 1 1 calc R
C41 C 0.20169(17) 0.0311(3) -0.05125(9) 0.0981(13) Uani 1 1 d .
H41A H 0.1462 0.0478 -0.0432 0.147 Uiso 1 1 calc R
H41B H 0.2031 -0.0351 -0.0609 0.147 Uiso 1 1 calc R
H41C H 0.2181 0.0704 -0.0781 0.147 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'
Zr Zr -2.9673 0.5597 '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
C1 Zr1 C5 35.48(5) . .
C1 Zr1 C2 35.31(5) . .
C5 Zr1 C2 56.45(5) . .
C1 Zr1 C25 102.92(6) . .
C5 Zr1 C25 85.36(7) . .
C2 Zr1 C25 137.74(6) . .
C1 Zr1 C24 126.97(6) . .
C5 Zr1 C24 117.45(7) . .
C2 Zr1 C24 159.21(5) . .
C25 Zr1 C24 32.32(7) . .
C1 Zr1 C23 156.57(6) . .
C5 Zr1 C23 129.95(6) . .
C2 Zr1 C23 167.57(5) . .
C25 Zr1 C23 53.65(6) . .
C24 Zr1 C23 32.53(6) . .
C1 Zr1 C4 57.14(5) . .
C5 Zr1 C4 33.14(5) . .
C2 Zr1 C4 54.61(5) . .
C25 Zr1 C4 103.68(7) . .
C24 Zr1 C4 133.18(6) . .
C23 Zr1 C4 123.26(5) . .
C1 Zr1 C26 108.01(6) . .
C5 Zr1 C26 76.57(6) . .
C2 Zr1 C26 131.47(6) . .
C25 Zr1 C26 32.68(6) . .
C24 Zr1 C26 53.70(6) . .
C23 Zr1 C26 53.38(6) . .
C4 Zr1 C26 79.88(6) . .
C1 Zr1 C7 34.21(5) . .
C5 Zr1 C7 61.43(5) . .
C2 Zr1 C7 60.39(5) . .
C25 Zr1 C7 87.04(5) . .
C24 Zr1 C7 98.90(5) . .
C23 Zr1 C7 131.30(5) . .
C4 Zr1 C7 90.10(5) . .
C26 Zr1 C7 109.25(5) . .
C1 Zr1 C3 56.99(5) . .
C5 Zr1 C3 54.74(6) . .
C2 Zr1 C3 32.90(4) . .
C25 Zr1 C3 135.50(7) . .
C24 Zr1 C3 163.57(5) . .
C23 Zr1 C3 138.05(5) . .
C4 Zr1 C3 31.94(5) . .
C26 Zr1 C3 110.20(6) . .
C7 Zr1 C3 89.44(5) . .
C1 Zr1 C22 137.18(5) . .
C5 Zr1 C22 102.21(5) . .
C2 Zr1 C22 143.57(5) . .
C25 Zr1 C22 53.93(5) . .
C24 Zr1 C22 53.97(5) . .
C23 Zr1 C22 32.45(5) . .
C4 Zr1 C22 90.89(5) . .
C26 Zr1 C22 32.19(5) . .
C7 Zr1 C22 139.94(5) . .
C3 Zr1 C22 111.22(5) . .
C1 Zr1 Zr1 115.55(4) . 2_655
C5 Zr1 Zr1 143.71(4) . 2_655
C2 Zr1 Zr1 87.55(4) . 2_655
C25 Zr1 Zr1 130.14(6) . 2_655
C24 Zr1 Zr1 97.82(5) . 2_655
C23 Zr1 Zr1 84.51(4) . 2_655
C4 Zr1 Zr1 123.24(4) . 2_655
C26 Zr1 Zr1 136.43(4) . 2_655
C7 Zr1 Zr1 107.15(3) . 2_655
C3 Zr1 Zr1 93.14(4) . 2_655
C22 Zr1 Zr1 105.57(4) . 2_655
C1 Zr1 H1 99.8(6) . .
C5 Zr1 H1 135.2(6) . .
C2 Zr1 H1 85.3(5) . .
C25 Zr1 H1 117.3(6) . .
C24 Zr1 H1 89.6(5) . .
C23 Zr1 H1 92.4(5) . .
C4 Zr1 H1 137.2(5) . .
C26 Zr1 H1 142.6(5) . .
C7 Zr1 H1 80.6(6) . .
C3 Zr1 H1 105.8(5) . .
C22 Zr1 H1 122.5(6) . .
Zr1 Zr1 H1 29.5(6) 2_655 .
C5 C1 C2 104.99(12) . .
C5 C1 C7 122.78(14) . .
C2 C1 C7 120.38(13) . .
C5 C1 Zr1 75.85(9) . .
C2 C1 Zr1 76.76(8) . .
C7 C1 Zr1 82.23(9) . .
C3 C2 C1 109.48(13) . .
C3 C2 Zr1 78.80(9) . .
C1 C2 Zr1 67.93(8) . .
C3 C2 H2 125.3 . .
C1 C2 H2 125.3 . .
Zr1 C2 H2 119.6 . .
C4 C3 C2 107.89(13) . .
C4 C3 Zr1 73.37(9) . .
C2 C3 Zr1 68.29(8) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Zr1 C3 H3 123.9 . .
C3 C4 C5 108.25(13) . .
C3 C4 Zr1 74.69(9) . .
C5 C4 Zr1 67.99(9) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Zr1 C4 H4 123.0 . .
C4 C5 C1 109.32(14) . .
C4 C5 Zr1 78.87(10) . .
C1 C5 Zr1 68.67(8) . .
C4 C5 H5 125.3 . .
C1 C5 H5 125.3 . .
Zr1 C5 H5 118.8 . .
C1 C7 C8 116.82(13) . .
C1 C7 C15 118.64(13) . .
C8 C7 C15 111.69(11) . .
C1 C7 Zr1 63.56(7) . .
C8 C7 Zr1 120.90(9) . .
C15 C7 Zr1 117.61(9) . .
C9 C8 C13 116.87(14) . .
C9 C8 C7 120.54(13) . .
C13 C8 C7 122.41(14) . .
C10 C9 C8 121.31(15) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C9 121.46(16) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 117.25(15) . .
C12 C11 C14 121.13(17) . .
C10 C11 C14 121.62(18) . .
C11 C12 C13 121.47(15) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C8 121.59(16) . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 117.45(15) . .
C16 C15 C7 120.53(15) . .
C20 C15 C7 121.93(15) . .
C15 C16 C17 121.12(19) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C18 C17 C16 121.2(2) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C19 C18 C17 117.87(18) . .
C19 C18 C21 121.4(2) . .
C17 C18 C21 120.7(2) . .
C18 C19 C20 121.19(19) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C15 121.04(18) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C26 C22 C23 107.01(14) . .
C26 C22 C27 127.21(14) . .
C23 C22 C27 125.75(14) . .
C26 C22 Zr1 73.29(8) . .
C23 C22 Zr1 72.89(8) . .
C27 C22 Zr1 121.03(10) . .
C24 C23 C22 108.34(17) . .
C24 C23 Zr1 72.67(9) . .
C22 C23 Zr1 74.66(9) . .
C24 C23 H23 125.8 . .
C22 C23 H23 125.8 . .
Zr1 C23 H23 118.7 . .
C25 C24 C23 108.15(16) . .
C25 C24 Zr1 73.59(10) . .
C23 C24 Zr1 74.80(9) . .
C25 C24 H24 125.9 . .
C23 C24 H24 125.9 . .
Zr1 C24 H24 117.7 . .
C24 C25 C26 108.33(16) . .
C24 C25 Zr1 74.09(10) . .
C26 C25 Zr1 75.24(10) . .
C24 C25 H25 125.8 . .
C26 C25 H25 125.8 . .
Zr1 C25 H25 116.9 . .
C22 C26 C25 108.17(17) . .
C22 C26 Zr1 74.52(9) . .
C25 C26 Zr1 72.09(9) . .
C22 C26 H26 125.9 . .
C25 C26 H26 125.9 . .
Zr1 C26 H26 119.3 . .
C22 C27 C28 111.79(12) . .
C22 C27 C35 112.06(13) . .
C28 C27 C35 111.07(12) . .
C22 C27 H27 107.2 . .
C28 C27 H27 107.2 . .
C35 C27 H27 107.2 . .
C33 C28 C29 117.78(15) . .
C33 C28 C27 121.96(14) . .
C29 C28 C27 120.23(15) . .
C28 C29 C30 120.96(18) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 121.45(17) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C32 C31 C30 117.17(17) . .
C32 C31 C34 120.9(2) . .
C30 C31 C34 121.90(19) . .
C33 C32 C31 121.58(18) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C28 121.02(16) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 117.91(17) . .
C36 C35 C27 120.49(16) . .
C40 C35 C27 121.60(15) . .
C35 C36 C37 120.3(2) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 121.3(2) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C39 C38 C37 118.12(18) . .
C39 C38 C41 121.2(3) . .
C37 C38 C41 120.7(3) . .
C38 C39 C40 121.2(2) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C39 C40 C35 121.1(2) . .
C39 C40 H40 119.5 . .
C35 C40 H40 119.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C1 2.3038(14) .
Zr1 C5 2.3982(16) .
Zr1 C2 2.4198(15) .
Zr1 C25 2.4989(17) .
Zr1 C24 2.5052(17) .
Zr1 C23 2.5325(16) .
Zr1 C4 2.5382(16) .
Zr1 C26 2.5395(15) .
Zr1 C7 2.5494(14) .
Zr1 C3 2.5550(15) .
Zr1 C22 2.5553(14) .
Zr1 Zr1 3.4393(3) 2_655
Zr1 H1 1.99(2) .
C1 C5 1.436(2) .
C1 C2 1.437(2) .
C1 C7 1.4466(19) .
C2 C3 1.4149(19) .
C2 H2 0.9500 .
C3 C4 1.401(2) .
C3 H3 0.9500 .
C4 C5 1.414(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C8 1.502(2) .
C7 C15 1.505(2) .
C8 C9 1.391(2) .
C8 C13 1.393(2) .
C9 C10 1.390(2) .
C9 H9 0.9500 .
C10 C11 1.388(2) .
C10 H10 0.9500 .
C11 C12 1.383(3) .
C11 C14 1.510(2) .
C12 C13 1.386(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.382(2) .
C15 C20 1.396(2) .
C16 C17 1.389(3) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.381(3) .
C18 C21 1.518(3) .
C19 C20 1.384(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C26 1.413(2) .
C22 C23 1.422(2) .
C22 C27 1.5163(19) .
C23 C24 1.411(2) .
C23 H23 0.9500 .
C24 C25 1.393(3) .
C24 H24 0.9500 .
C25 C26 1.418(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.524(2) .
C27 C35 1.526(2) .
C27 H27 1.0000 .
C28 C33 1.387(2) .
C28 C29 1.388(2) .
C29 C30 1.389(3) .
C29 H29 0.9500 .
C30 C31 1.389(3) .
C30 H30 0.9500 .
C31 C32 1.388(3) .
C31 C34 1.507(3) .
C32 C33 1.386(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.381(3) .
C35 C40 1.390(3) .
C36 C37 1.404(3) .
C36 H36 0.9500 .
C37 C38 1.375(4) .
C37 H37 0.9500 .
C38 C39 1.374(4) .
C38 C41 1.516(3) .
C39 C40 1.387(2) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
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
C2 Zr1 C1 C5 -109.47(12) .
C25 Zr1 C1 C5 62.29(10) .
C24 Zr1 C1 C5 86.44(11) .
C23 Zr1 C1 C5 62.94(15) .
C4 Zr1 C1 C5 -35.79(9) .
C26 Zr1 C1 C5 28.75(10) .
C7 Zr1 C1 C5 126.72(13) .
C3 Zr1 C1 C5 -74.06(10) .
C22 Zr1 C1 C5 12.16(12) .
Zr1 Zr1 C1 C5 -150.28(8) 2_655
C5 Zr1 C1 C2 109.47(12) .
C25 Zr1 C1 C2 171.76(9) .
C24 Zr1 C1 C2 -164.09(8) .
C23 Zr1 C1 C2 172.41(11) .
C4 Zr1 C1 C2 73.68(9) .
C26 Zr1 C1 C2 138.22(8) .
C7 Zr1 C1 C2 -123.81(12) .
C3 Zr1 C1 C2 35.41(8) .
C22 Zr1 C1 C2 121.63(9) .
Zr1 Zr1 C1 C2 -40.81(8) 2_655
C5 Zr1 C1 C7 -126.72(13) .
C2 Zr1 C1 C7 123.81(12) .
C25 Zr1 C1 C7 -64.43(10) .
C24 Zr1 C1 C7 -40.28(11) .
C23 Zr1 C1 C7 -63.78(15) .
C4 Zr1 C1 C7 -162.51(11) .
C26 Zr1 C1 C7 -97.97(9) .
C3 Zr1 C1 C7 159.22(11) .
C22 Zr1 C1 C7 -114.56(9) .
Zr1 Zr1 C1 C7 83.00(8) 2_655
C5 C1 C2 C3 2.60(17) .
C7 C1 C2 C3 -141.16(14) .
Zr1 C1 C2 C3 -68.55(11) .
C5 C1 C2 Zr1 71.16(10) .
C7 C1 C2 Zr1 -72.61(12) .
C1 Zr1 C2 C3 116.56(13) .
C5 Zr1 C2 C3 75.51(10) .
C25 Zr1 C2 C3 104.57(11) .
C24 Zr1 C2 C3 154.66(17) .
C23 Zr1 C2 C3 -49.3(3) .
C4 Zr1 C2 C3 35.09(9) .
C26 Zr1 C2 C3 58.82(11) .
C7 Zr1 C2 C3 149.06(11) .
C22 Zr1 C2 C3 13.61(14) .
Zr1 Zr1 C2 C3 -99.61(9) 2_655
C5 Zr1 C2 C1 -41.05(8) .
C25 Zr1 C2 C1 -11.99(12) .
C24 Zr1 C2 C1 38.1(2) .
C23 Zr1 C2 C1 -165.9(2) .
C4 Zr1 C2 C1 -81.47(9) .
C26 Zr1 C2 C1 -57.73(10) .
C7 Zr1 C2 C1 32.50(8) .
C3 Zr1 C2 C1 -116.56(13) .
C22 Zr1 C2 C1 -102.94(10) .
Zr1 Zr1 C2 C1 143.83(8) 2_655
C1 C2 C3 C4 -1.56(18) .
Zr1 C2 C3 C4 -63.12(12) .
C1 C2 C3 Zr1 61.56(10) .
C1 Zr1 C3 C4 79.58(10) .
C5 Zr1 C3 C4 36.46(9) .
C2 Zr1 C3 C4 117.64(14) .
C25 Zr1 C3 C4 5.87(13) .
C24 Zr1 C3 C4 -29.9(3) .
C23 Zr1 C3 C4 -76.49(12) .
C26 Zr1 C3 C4 -19.27(11) .
C7 Zr1 C3 C4 91.08(10) .
C22 Zr1 C3 C4 -53.73(10) .
Zr1 Zr1 C3 C4 -161.77(9) 2_655
C1 Zr1 C3 C2 -38.06(9) .
C5 Zr1 C3 C2 -81.18(10) .
C25 Zr1 C3 C2 -111.77(10) .
C24 Zr1 C3 C2 -147.5(2) .
C23 Zr1 C3 C2 165.87(9) .
C4 Zr1 C3 C2 -117.64(14) .
C26 Zr1 C3 C2 -136.91(9) .
C7 Zr1 C3 C2 -26.56(9) .
C22 Zr1 C3 C2 -171.38(9) .
Zr1 Zr1 C3 C2 80.59(9) 2_655
C2 C3 C4 C5 -0.17(19) .
Zr1 C3 C4 C5 -60.04(12) .
C2 C3 C4 Zr1 59.87(11) .
C1 Zr1 C4 C3 -79.06(10) .
C5 Zr1 C4 C3 -117.44(14) .
C2 Zr1 C4 C3 -36.18(9) .
C25 Zr1 C4 C3 -175.77(9) .
C24 Zr1 C4 C3 168.87(9) .
C23 Zr1 C4 C3 128.98(10) .
C26 Zr1 C4 C3 161.66(10) .
C7 Zr1 C4 C3 -88.79(9) .
C22 Zr1 C4 C3 131.26(9) .
Zr1 Zr1 C4 C3 21.93(11) 2_655
C1 Zr1 C4 C5 38.38(9) .
C2 Zr1 C4 C5 81.26(10) .
C25 Zr1 C4 C5 -58.33(11) .
C24 Zr1 C4 C5 -73.69(12) .
C23 Zr1 C4 C5 -113.58(10) .
C26 Zr1 C4 C5 -80.90(10) .
C7 Zr1 C4 C5 28.66(10) .
C3 Zr1 C4 C5 117.44(14) .
C22 Zr1 C4 C5 -111.30(10) .
Zr1 Zr1 C4 C5 139.37(9) 2_655
C3 C4 C5 C1 1.8(2) .
Zr1 C4 C5 C1 -62.49(11) .
C3 C4 C5 Zr1 64.33(12) .
C2 C1 C5 C4 -2.70(18) .
C7 C1 C5 C4 139.96(15) .
Zr1 C1 C5 C4 69.11(12) .
C2 C1 C5 Zr1 -71.82(10) .
C7 C1 C5 Zr1 70.85(13) .
C1 Zr1 C5 C4 -116.03(14) .
C2 Zr1 C5 C4 -75.19(10) .
C25 Zr1 C5 C4 123.94(10) .
C24 Zr1 C5 C4 127.94(10) .
C23 Zr1 C5 C4 91.48(11) .
C26 Zr1 C5 C4 92.03(10) .
C7 Zr1 C5 C4 -146.90(11) .
C3 Zr1 C5 C4 -35.09(9) .
C22 Zr1 C5 C4 72.40(10) .
Zr1 Zr1 C5 C4 -66.94(12) 2_655
C2 Zr1 C5 C1 40.84(8) .
C25 Zr1 C5 C1 -120.03(9) .
C24 Zr1 C5 C1 -116.03(9) .
C23 Zr1 C5 C1 -152.49(8) .
C4 Zr1 C5 C1 116.03(14) .
C26 Zr1 C5 C1 -151.95(10) .
C7 Zr1 C5 C1 -30.87(8) .
C3 Zr1 C5 C1 80.94(10) .
C22 Zr1 C5 C1 -171.57(9) .
Zr1 Zr1 C5 C1 49.08(11) 2_655
C5 C1 C7 C8 179.38(14) .
C2 C1 C7 C8 -43.40(19) .
Zr1 C1 C7 C8 -113.04(12) .
C5 C1 C7 C15 41.0(2) .
C2 C1 C7 C15 178.19(13) .
Zr1 C1 C7 C15 108.55(12) .
C5 C1 C7 Zr1 -67.59(13) .
C2 C1 C7 Zr1 69.64(12) .
C5 Zr1 C7 C1 31.99(9) .
C2 Zr1 C7 C1 -33.53(8) .
C25 Zr1 C7 C1 118.32(10) .
C24 Zr1 C7 C1 148.48(9) .
C23 Zr1 C7 C1 151.65(9) .
C4 Zr1 C7 C1 14.62(9) .
C26 Zr1 C7 C1 93.93(10) .
C3 Zr1 C7 C1 -17.31(9) .
C22 Zr1 C7 C1 106.13(10) .
Zr1 Zr1 C7 C1 -110.42(8) 2_655
C1 Zr1 C7 C8 106.83(14) .
C5 Zr1 C7 C8 138.82(13) .
C2 Zr1 C7 C8 73.30(11) .
C25 Zr1 C7 C8 -134.85(12) .
C24 Zr1 C7 C8 -104.69(12) .
C23 Zr1 C7 C8 -101.52(12) .
C4 Zr1 C7 C8 121.45(11) .
C26 Zr1 C7 C8 -159.23(11) .
C3 Zr1 C7 C8 89.52(11) .
C22 Zr1 C7 C8 -147.04(10) .
Zr1 Zr1 C7 C8 -3.59(11) 2_655
C1 Zr1 C7 C15 -110.12(15) .
C5 Zr1 C7 C15 -78.13(12) .
C2 Zr1 C7 C15 -143.65(13) .
C25 Zr1 C7 C15 8.20(12) .
C24 Zr1 C7 C15 38.36(12) .
C23 Zr1 C7 C15 41.53(14) .
C4 Zr1 C7 C15 -95.50(11) .
C26 Zr1 C7 C15 -16.19(13) .
C3 Zr1 C7 C15 -127.43(11) .
C22 Zr1 C7 C15 -3.99(15) .
Zr1 Zr1 C7 C15 139.46(10) 2_655
C1 C7 C8 C9 -40.67(19) .
C15 C7 C8 C9 100.51(16) .
Zr1 C7 C8 C9 -114.47(14) .
C1 C7 C8 C13 144.39(15) .
C15 C7 C8 C13 -74.43(18) .
Zr1 C7 C8 C13 70.59(16) .
C13 C8 C9 C10 -1.6(2) .
C7 C8 C9 C10 -176.79(15) .
C8 C9 C10 C11 0.5(3) .
C9 C10 C11 C12 1.5(3) .
C9 C10 C11 C14 -177.83(17) .
C10 C11 C12 C13 -2.4(3) .
C14 C11 C12 C13 176.94(17) .
C11 C12 C13 C8 1.3(3) .
C9 C8 C13 C12 0.7(2) .
C7 C8 C13 C12 175.81(15) .
C1 C7 C15 C16 39.5(2) .
C8 C7 C15 C16 -100.88(17) .
Zr1 C7 C15 C16 112.84(15) .
C1 C7 C15 C20 -143.94(15) .
C8 C7 C15 C20 75.66(18) .
Zr1 C7 C15 C20 -70.62(16) .
C20 C15 C16 C17 2.5(3) .
C7 C15 C16 C17 179.18(17) .
C15 C16 C17 C18 0.7(3) .
C16 C17 C18 C19 -2.8(3) .
C16 C17 C18 C21 176.9(2) .
C17 C18 C19 C20 1.6(3) .
C21 C18 C19 C20 -178.02(19) .
C18 C19 C20 C15 1.6(3) .
C16 C15 C20 C19 -3.6(2) .
C7 C15 C20 C19 179.77(14) .
C1 Zr1 C22 C26 30.64(13) .
C5 Zr1 C22 C26 37.83(11) .
C2 Zr1 C22 C26 86.61(13) .
C25 Zr1 C22 C26 -37.10(11) .
C24 Zr1 C22 C26 -77.37(12) .
C23 Zr1 C22 C26 -114.32(14) .
C4 Zr1 C22 C26 69.24(11) .
C7 Zr1 C22 C26 -21.98(14) .
C3 Zr1 C22 C26 94.49(11) .
Zr1 Zr1 C22 C26 -165.77(9) 2_655
C1 Zr1 C22 C23 144.96(10) .
C5 Zr1 C22 C23 152.15(10) .
C2 Zr1 C22 C23 -159.07(10) .
C25 Zr1 C22 C23 77.23(12) .
C24 Zr1 C22 C23 36.95(11) .
C4 Zr1 C22 C23 -176.44(10) .
C26 Zr1 C22 C23 114.32(14) .
C7 Zr1 C22 C23 92.35(12) .
C3 Zr1 C22 C23 -151.19(10) .
Zr1 Zr1 C22 C23 -51.45(10) 2_655
C1 Zr1 C22 C27 -93.15(13) .
C5 Zr1 C22 C27 -85.96(12) .
C2 Zr1 C22 C27 -37.19(16) .
C25 Zr1 C22 C27 -160.89(15) .
C24 Zr1 C22 C27 158.83(15) .
C23 Zr1 C22 C27 121.88(17) .
C4 Zr1 C22 C27 -54.55(12) .
C26 Zr1 C22 C27 -123.79(17) .
C7 Zr1 C22 C27 -145.77(10) .
C3 Zr1 C22 C27 -29.30(13) .
Zr1 Zr1 C22 C27 70.43(12) 2_655
C26 C22 C23 C24 0.47(17) .
C27 C22 C23 C24 178.30(14) .
Zr1 C22 C23 C24 -65.40(11) .
C26 C22 C23 Zr1 65.88(11) .
C27 C22 C23 Zr1 -116.30(14) .
C1 Zr1 C23 C24 36.34(19) .
C5 Zr1 C23 C24 78.74(13) .
C2 Zr1 C23 C24 -164.4(2) .
C25 Zr1 C23 C24 37.12(11) .
C4 Zr1 C23 C24 119.56(12) .
C26 Zr1 C23 C24 78.08(13) .
C7 Zr1 C23 C24 -5.83(15) .
C3 Zr1 C23 C24 157.52(11) .
C22 Zr1 C23 C24 115.30(16) .
Zr1 Zr1 C23 C24 -113.89(11) 2_655
C1 Zr1 C23 C22 -78.96(15) .
C5 Zr1 C23 C22 -36.55(12) .
C2 Zr1 C23 C22 80.3(3) .
C25 Zr1 C23 C22 -78.17(11) .
C24 Zr1 C23 C22 -115.30(16) .
C4 Zr1 C23 C22 4.26(12) .
C26 Zr1 C23 C22 -37.21(9) .
C7 Zr1 C23 C22 -121.13(9) .
C3 Zr1 C23 C22 42.22(14) .
Zr1 Zr1 C23 C22 130.81(9) 2_655
C22 C23 C24 C25 0.11(18) .
Zr1 C23 C24 C25 -66.60(12) .
C22 C23 C24 Zr1 66.71(11) .
C1 Zr1 C24 C25 -48.23(11) .
C5 Zr1 C24 C25 -7.47(11) .
C2 Zr1 C24 C25 -74.74(19) .
C23 Zr1 C24 C25 114.62(15) .
C4 Zr1 C24 C25 28.78(13) .
C26 Zr1 C24 C25 37.59(9) .
C7 Zr1 C24 C25 -69.81(10) .
C3 Zr1 C24 C25 49.9(2) .
C22 Zr1 C24 C25 77.76(10) .
Zr1 Zr1 C24 C25 -178.64(9) 2_655
C1 Zr1 C24 C23 -162.85(10) .
C5 Zr1 C24 C23 -122.09(11) .
C2 Zr1 C24 C23 170.64(14) .
C25 Zr1 C24 C23 -114.62(15) .
C4 Zr1 C24 C23 -85.84(14) .
C26 Zr1 C24 C23 -77.02(11) .
C7 Zr1 C24 C23 175.57(11) .
C3 Zr1 C24 C23 -64.7(3) .
C22 Zr1 C24 C23 -36.86(10) .
Zr1 Zr1 C24 C23 66.74(11) 2_655
C23 C24 C25 C26 -0.66(19) .
Zr1 C24 C25 C26 -68.07(12) .
C23 C24 C25 Zr1 67.40(11) .
C1 Zr1 C25 C24 142.31(9) .
C5 Zr1 C25 C24 173.35(10) .
C2 Zr1 C25 C24 149.39(9) .
C23 Zr1 C25 C24 -37.37(9) .
C4 Zr1 C25 C24 -158.82(9) .
C26 Zr1 C25 C24 -114.41(15) .
C7 Zr1 C25 C24 111.80(10) .
C3 Zr1 C25 C24 -162.01(9) .
C22 Zr1 C25 C24 -77.88(10) .
Zr1 Zr1 C25 C24 1.76(11) 2_655
C1 Zr1 C25 C26 -103.28(12) .
C5 Zr1 C25 C26 -72.24(12) .
C2 Zr1 C25 C26 -96.21(12) .
C24 Zr1 C25 C26 114.41(15) .
C23 Zr1 C25 C26 77.04(11) .
C4 Zr1 C25 C26 -44.41(13) .
C7 Zr1 C25 C26 -133.80(12) .
C3 Zr1 C25 C26 -47.61(15) .
C22 Zr1 C25 C26 36.52(10) .
Zr1 Zr1 C25 C26 116.16(11) 2_655
C23 C22 C26 C25 -0.88(18) .
C27 C22 C26 C25 -178.66(15) .
Zr1 C22 C26 C25 64.73(11) .
C23 C22 C26 Zr1 -65.61(11) .
C27 C22 C26 Zr1 116.61(15) .
C24 C25 C26 C22 0.96(19) .
Zr1 C25 C26 C22 -66.34(11) .
C24 C25 C26 Zr1 67.30(12) .
C1 Zr1 C26 C22 -158.64(9) .
C5 Zr1 C26 C22 -141.96(11) .
C2 Zr1 C26 C22 -127.71(10) .
C25 Zr1 C26 C22 115.44(17) .
C24 Zr1 C26 C22 78.27(11) .
C23 Zr1 C26 C22 37.52(9) .
C4 Zr1 C26 C22 -108.24(10) .
C7 Zr1 C26 C22 165.22(9) .
C3 Zr1 C26 C22 -98.03(10) .
Zr1 Zr1 C26 C22 20.09(13) 2_655
C1 Zr1 C26 C25 85.92(13) .
C5 Zr1 C26 C25 102.60(13) .
C2 Zr1 C26 C25 116.84(13) .
C24 Zr1 C26 C25 -37.17(12) .
C23 Zr1 C26 C25 -77.92(13) .
C4 Zr1 C26 C25 136.31(13) .
C7 Zr1 C26 C25 49.78(13) .
C3 Zr1 C26 C25 146.53(12) .
C22 Zr1 C26 C25 -115.44(17) .
Zr1 Zr1 C26 C25 -95.35(12) 2_655
C26 C22 C27 C28 139.66(16) .
C23 C22 C27 C28 -37.7(2) .
Zr1 C22 C27 C28 -128.31(11) .
C26 C22 C27 C35 14.2(2) .
C23 C22 C27 C35 -163.16(15) .
Zr1 C22 C27 C35 106.26(13) .
C22 C27 C28 C33 -45.25(19) .
C35 C27 C28 C33 80.73(17) .
C22 C27 C28 C29 136.99(15) .
C35 C27 C28 C29 -97.03(17) .
C33 C28 C29 C30 0.6(2) .
C27 C28 C29 C30 178.42(15) .
C28 C29 C30 C31 -1.0(3) .
C29 C30 C31 C32 0.0(3) .
C29 C30 C31 C34 -179.1(2) .
C30 C31 C32 C33 1.4(3) .
C34 C31 C32 C33 -179.5(2) .
C31 C32 C33 C28 -1.8(3) .
C29 C28 C33 C32 0.8(2) .
C27 C28 C33 C32 -177.02(15) .
C22 C27 C35 C36 -119.51(16) .
C28 C27 C35 C36 114.67(17) .
C22 C27 C35 C40 61.09(19) .
C28 C27 C35 C40 -64.73(18) .
C40 C35 C36 C37 0.9(3) .
C27 C35 C36 C37 -178.49(16) .
C35 C36 C37 C38 0.4(3) .
C36 C37 C38 C39 -1.3(3) .
C36 C37 C38 C41 178.5(2) .
C37 C38 C39 C40 0.9(3) .
C41 C38 C39 C40 -178.9(2) .
C38 C39 C40 C35 0.5(3) .
C36 C35 C40 C39 -1.4(3) .
C27 C35 C40 C39 178.02(16) .
