#------------------------------------------------------------------------------
#$Date: 2019-11-03 16:16:24 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/87/4128776.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_4128776
loop_
_publ_author_name
'Zhao, Yanming'
'Qi, Shibo'
'Niu, Zheng'
'Peng, Yunlei'
'Shan, Chuan'
'Verma, Gaurav'
'Wojtas, Lukasz'
'Zhang, Zhenjie'
'Zhang, Bao'
'Feng, Yaqing'
'Chen, Yu-Sheng'
'Ma, Shengqian'
_publ_section_title
;
 Robust Corrole-Based Metal-Organic Frameworks with Rare 9-Connected
 Zr/Hf-Oxo Clusters.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14443
_journal_page_last               14450
_journal_paper_doi               10.1021/jacs.9b07700
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C120 H60 N12 O32 Zr6'
_chemical_formula_sum            'C120 H60 N12 O32 Zr6'
_chemical_formula_weight         2729.12
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   28.6282(14)
_cell_length_b                   28.6282(14)
_cell_length_c                   25.6439(12)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.22
_cell_measurement_theta_min      2.48
_cell_volume                     18201.3(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            259551
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.608
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8338.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.498
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.3285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4084
_reflns_number_total             6739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07700_si_002.cif
_cod_data_source_block           zym_corrole_mof_def_0m_sq
_cod_original_cell_volume        18201(2)
_cod_database_code               4128776
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Zr1(0.5) O3(0.5) O4(0.5) C12(0.5) C17(0.5) C16(0.5) H16(0.5)
 C15(0.5) H15(0.5) C14(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C20(0.5)
 N22(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C21(0.5) C26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) N30(0.5) C31(0.25) C32(0.25)
 C33(0.25) H33(0.25) C34(0.25) H34(0.25) C35(0.25) C36(0.25) H36(0.25)
 C37(0.25) H37(0.25) C38(0.25) O39(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C19(H19), C18(H18), C24(H24), C25(H25), C27(H27),
 C28(H28), C33(H33), C34(H34), C36(H36), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.73754(2) 0.33397(2) 0.69408(2) 0.0895(3) Uani 0.5 1 d . . . A -1
O2 O 0.666667 0.333333 0.6675(4) 0.123(2) Uani 1 6 d S T P . .
O3 O 0.66797(19) 0.2648(2) 0.7240(3) 0.127(2) Uani 0.5 1 d . . . A -1
O4 O 0.7784(3) 0.2869(4) 0.69892(19) 0.155(3) Uani 0.5 1 d . . . A -1
O11 O 0.76742(12) 0.38371(6) 0.62397(8) 0.1035(10) Uani 1 2 d S T P . .
C12 C 0.7500(3) 0.4168(3) 0.6027(2) 0.0922(18) Uani 0.5 1 d . . . A -1
O13 O 0.71604(7) 0.43207(13) 0.62489(9) 0.1105(11) Uani 1 2 d S T P . .
C17 C 0.78044(17) 0.45426(18) 0.44043(16) 0.0890(17) Uani 0.5 1 d . . . A -1
C16 C 0.75149(18) 0.47288(17) 0.46904(16) 0.105(3) Uani 0.5 1 d . . . A -1
H16 H 0.737954 0.493468 0.452670 0.126 Uiso 0.5 1 calc R . . A -1
C15 C 0.7427(2) 0.46062(18) 0.52251(16) 0.101(3) Uani 0.5 1 d . . . A -1
H15 H 0.723075 0.473103 0.542292 0.122 Uiso 0.5 1 calc R . . A -1
C14 C 0.7622(2) 0.43075(19) 0.54667(18) 0.099(2) Uani 0.5 1 d . . . A -1
C19 C 0.79070(18) 0.41256(18) 0.51815(15) 0.092(2) Uani 0.5 1 d . . . A -1
H19 H 0.804134 0.391998 0.534770 0.110 Uiso 0.5 1 calc R . . A -1
C18 C 0.80008(18) 0.42421(19) 0.46463(16) 0.0940(17) Uani 0.5 1 d . . . A -1
H18 H 0.819769 0.411559 0.445147 0.113 Uiso 0.5 1 calc R . . A -1
C20 C 0.7874(2) 0.4646(2) 0.38285(16) 0.0874(16) Uani 0.5 1 d . . . A -1
N22 N 0.74641(19) 0.46650(19) 0.30136(14) 0.090(2) Uani 0.5 1 d . . . A -1
C23 C 0.6972(2) 0.4418(2) 0.27760(19) 0.0951(17) Uani 0.5 1 d . . . A -1
C24 C 0.6583(2) 0.4111(2) 0.3162(2) 0.106(2) Uani 0.5 1 d . . . A -1
H24 H 0.620522 0.389679 0.310861 0.127 Uiso 0.5 1 calc R . . A -1
C25 C 0.6846(2) 0.4178(2) 0.3625(2) 0.105(2) Uani 0.5 1 d . . . A -1
H25 H 0.668082 0.401642 0.394715 0.126 Uiso 0.5 1 calc R . . A -1
C21 C 0.7408(2) 0.45280(19) 0.35434(17) 0.096(3) Uani 0.5 1 d . . . A -1
C26 C 0.8382(2) 0.48390(19) 0.36057(16) 0.0919(17) Uani 0.5 1 d . . . A -1
C27 C 0.8879(2) 0.5016(2) 0.38577(17) 0.117(3) Uani 0.5 1 d . . . A -1
H27 H 0.893276 0.504226 0.422451 0.141 Uiso 0.5 1 calc R . . A -1
C28 C 0.9272(2) 0.51453(19) 0.34922(19) 0.126(3) Uani 0.5 1 d . . . A -1
H28 H 0.964374 0.527552 0.355796 0.151 Uiso 0.5 1 calc R . . A -1
C29 C 0.9018(2) 0.50470(19) 0.29894(16) 0.098(2) Uani 0.5 1 d . . . A -1
N30 N 0.8482(2) 0.48628(18) 0.30677(12) 0.0908(14) Uani 0.5 1 d . . . A -1
C31 C 0.9267(3) 0.5132(4) 0.250000 0.091(2) Uani 0.5 2 d S T P . .
C32 C 0.9860(3) 0.5324(2) 0.250000 0.095(3) Uani 0.5 2 d S T P A .
C33 C 1.0059(3) 0.5030(2) 0.27682(16) 0.110(4) Uani 0.25 1 d S T P A -1
H33 H 0.981670 0.470891 0.294912 0.132 Uiso 0.25 1 calc R . . A -1
C34 C 1.0606(3) 0.5206(3) 0.27688(18) 0.100(5) Uani 0.25 1 d . . . A -1
H34 H 1.074067 0.500780 0.294930 0.120 Uiso 0.25 1 calc R . . A -1
C35 C 1.0960(3) 0.5680(3) 0.250000 0.097(3) Uani 0.5 2 d S T P . .
C36 C 1.0763(3) 0.5966(3) 0.2239(2) 0.097(4) Uani 0.25 1 d . . . A -1
H36 H 1.100375 0.628737 0.205731 0.116 Uiso 0.25 1 calc R . . A -1
C37 C 1.0214(3) 0.5786(3) 0.2241(2) 0.102(4) Uani 0.25 1 d . . . A -1
H37 H 1.008119 0.598585 0.205948 0.123 Uiso 0.25 1 calc R . . A -1
C38 C 1.1540(3) 0.5836(4) 0.250000 0.135(4) Uani 0.5 2 d S T P A .
O39 O 1.17760(19) 0.5684(2) 0.28808(13) 0.121(2) Uani 0.5 1 d . . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
O2 Zr1 O4 144.5(2) . .
O2 Zr1 O11 78.7(2) . .
O3 Zr1 O2 70.30(19) . .
O3 Zr1 O4 87.0(3) . .
O3 Zr1 O11 141.44(16) . .
O11 Zr1 O4 107.03(19) . .
C12 O11 Zr1 127.8(3) . .
O11 C12 C14 116.7(4) . .
O13 C12 O11 127.5(5) . .
O13 C12 C14 115.1(5) . .
C16 C17 C20 119.2(5) . .
C18 C17 C16 120.2(4) . .
C18 C17 C20 120.5(5) . .
C17 C16 H16 120.6 . .
C17 C16 C15 118.9(5) . .
C15 C16 H16 120.6 . .
C16 C15 H15 119.5 . .
C14 C15 C16 121.0(5) . .
C14 C15 H15 119.5 . .
C15 C14 C12 119.2(5) . .
C19 C14 C12 121.1(5) . .
C19 C14 C15 119.7(4) . .
C14 C19 H19 119.7 . .
C14 C19 C18 120.5(5) . .
C18 C19 H19 119.7 . .
C17 C18 C19 119.7(5) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C21 C20 C17 116.6(4) . .
C26 C20 C17 119.4(4) . .
C26 C20 C21 124.0(4) . .
C23 N22 C21 110.1(4) . .
N22 C23 C24 107.2(4) . .
C23 C24 H24 125.9 . .
C25 C24 C23 108.2(5) . .
C25 C24 H24 125.9 . .
C24 C25 H25 125.6 . .
C24 C25 C21 108.7(4) . .
C21 C25 H25 125.6 . .
C20 C21 C25 134.1(5) . .
N22 C21 C20 118.3(4) . .
N22 C21 C25 105.7(4) . .
C20 C26 C27 128.4(4) . .
C20 C26 N30 124.6(5) . .
N30 C26 C27 106.9(4) . .
C26 C27 H27 125.4 . .
C28 C27 C26 109.3(4) . .
C28 C27 H27 125.4 . .
C27 C28 H28 126.4 . .
C27 C28 C29 107.1(5) . .
C29 C28 H28 126.4 . .
N30 C29 C28 107.8(4) . .
N30 C29 C31 125.1(5) . .
C31 C29 C28 127.2(6) . .
C29 N30 C26 109.0(4) . .
C29 C31 C32 116.6(4) . .
C33 C32 C31 120.1(5) . .
C37 C32 C31 120.6(6) . .
C37 C32 C33 119.4(6) . .
C32 C33 H33 119.9 . .
C34 C33 C32 120.2(5) . .
C34 C33 H33 119.9 . .
C33 C34 H34 120.3 . .
C33 C34 C35 119.4(6) . .
C35 C34 H34 120.3 . .
C34 C35 C38 105.6(6) . 21
C34 C35 C38 116.6(6) . .
C35 C35 C34 52.7(4) 21 .
C35 C35 C36 143.0(2) 21 .
C35 C35 C38 75.0(4) 21 .
C35 C35 C38 62.1(5) 21 21
C36 C35 C34 120.1(6) . .
C36 C35 C38 133.4(6) . 21
C36 C35 C38 123.3(5) . .
C38 C35 C38 12.9(8) . 21
C35 C36 H36 119.9 . .
C35 C36 C37 120.1(6) . .
C37 C36 H36 119.9 . .
C32 C37 C36 120.8(7) . .
C32 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C35 C38 C35 42.9(5) . 21
C38 C38 C35 62.1(5) 21 21
C38 C38 C35 105.0(4) 21 .
C38 C38 O39 109.2(6) 21 12
C38 C38 O39 55.9(4) 21 .
C38 C38 O39 109.2(6) 21 21
O39 C38 C35 112.6(6) 21 .
O39 C38 C35 125.6(4) 12 21
O39 C38 C35 125.6(4) 21 21
O39 C38 C35 112.6(6) 12 .
O39 C38 C35 96.5(6) . 21
O39 C38 C35 123.8(4) . .
O39 C38 O39 123.6(8) 12 .
O39 C38 O39 108.3(8) 21 12
O39 C38 O39 53.3(5) 21 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.132(3) .
Zr1 O3 2.128(5) .
Zr1 O4 2.186(7) .
Zr1 O11 2.185(2) .
O11 C12 1.385(6) .
C12 O13 1.373(6) .
C12 C14 1.484(7) .
C17 C16 1.397(6) .
C17 C18 1.388(6) .
C17 C20 1.499(6) .
C16 H16 0.9500 .
C16 C15 1.406(5) .
C15 H15 0.9500 .
C15 C14 1.379(7) .
C14 C19 1.377(6) .
C19 H19 0.9500 .
C19 C18 1.406(5) .
C18 H18 0.9500 .
C20 C21 1.407(7) .
C20 C26 1.395(7) .
N22 C23 1.363(7) .
N22 C21 1.401(5) .
C23 C24 1.420(7) .
C24 H24 0.9500 .
C24 C25 1.365(8) .
C25 H25 0.9500 .
C25 C21 1.422(7) .
C26 C27 1.405(7) .
C26 N30 1.404(5) .
C27 H27 0.9500 .
C27 C28 1.366(8) .
C28 H28 0.9500 .
C28 C29 1.438(6) .
C29 N30 1.365(7) .
C29 C31 1.404(6) .
C31 C32 1.500(10) .
C32 C33 1.410(7) .
C32 C37 1.370(7) .
C33 H33 0.9500 .
C33 C34 1.385(8) .
C34 H34 0.9500 .
C34 C35 1.404(7) .
C35 C35 1.146(14) 21
C35 C36 1.378(7) .
C35 C38 1.488(10) .
C35 C38 1.626(11) 21
C36 H36 0.9500 .
C36 C37 1.390(8) .
C37 H37 0.9500 .
C38 C38 0.38(2) 21
C38 O39 1.205(7) 21
C38 O39 1.375(8) .
C38 O39 1.205(7) 12
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
_geom_torsion_site_symmetry_4
Zr1 O11 C12 O13 10.8(9) . .
Zr1 O11 C12 C14 -158.9(3) . .
O11 C12 C14 C15 175.8(4) . .
O11 C12 C14 C19 -1.7(7) . .
C12 C14 C19 C18 177.4(5) . .
O13 C12 C14 C15 4.7(7) . .
O13 C12 C14 C19 -172.7(4) . .
C17 C16 C15 C14 0.00(3) . .
C17 C20 C21 N22 174.2(4) . .
C17 C20 C21 C25 -24.0(8) . .
C17 C20 C26 C27 -7.9(8) . .
C17 C20 C26 N30 168.4(4) . .
C16 C17 C18 C19 -0.01(6) . .
C16 C17 C20 C21 -47.5(6) . .
C16 C17 C20 C26 133.7(5) . .
C16 C15 C14 C12 -177.4(5) . .
C16 C15 C14 C19 0.01(6) . .
C15 C14 C19 C18 -0.02(9) . .
C14 C19 C18 C17 0.01(8) . .
C18 C17 C16 C15 0.00(3) . .
C18 C17 C20 C21 129.2(5) . .
C18 C17 C20 C26 -49.7(6) . .
C20 C17 C16 C15 176.7(4) . .
C20 C17 C18 C19 -176.7(4) . .
C20 C26 C27 C28 176.8(6) . .
C20 C26 N30 C29 -177.0(6) . .
N22 C23 C24 C25 -0.01(5) . .
C23 N22 C21 C20 166.5(5) . .
C23 N22 C21 C25 -0.02(5) . .
C23 C24 C25 C21 0.00(2) . .
C24 C25 C21 C20 -163.3(6) . .
C24 C25 C21 N22 0.01(2) . .
C21 C20 C26 C27 173.4(4) . .
C21 C20 C26 N30 -10.3(8) . .
C21 N22 C23 C24 0.02(6) . .
C26 C20 C21 N22 -7.0(8) . .
C26 C20 C21 C25 154.7(5) . .
C26 C27 C28 C29 0.00(2) . .
C27 C26 N30 C29 0.00(5) . .
C27 C28 C29 N30 0.00(2) . .
C27 C28 C29 C31 178.8(7) . .
C28 C29 N30 C26 0.00(5) . .
C28 C29 C31 C32 2.8(10) . .
C29 C31 C32 C33 55.2(8) . .
C29 C31 C32 C37 -124.8(6) . .
N30 C26 C27 C28 0.00(4) . .
N30 C29 C31 C32 -178.6(5) . .
C31 C29 N30 C26 -178.8(7) . .
C31 C32 C33 C34 180.0(4) . .
C31 C32 C37 C36 -180.0(4) . .
C32 C33 C34 C35 -0.01(3) . .
C33 C32 C37 C36 0.01(7) . .
C33 C34 C35 C35 -136.0(3) . 21
C33 C34 C35 C36 0.02(6) . .
C33 C34 C35 C38 -170.5(3) . 21
C33 C34 C35 C38 -177.8(3) . .
C34 C35 C36 C37 -0.01(9) . .
C34 C35 C38 C35 33.3(3) . 21
C34 C35 C38 C38 33.3(3) . 21
C34 C35 C38 O39 -25.4(9) . .
C34 C35 C38 O39 151.9(6) . 12
C34 C35 C38 O39 -85.4(8) . 21
C35 C35 C36 C37 66.7(5) 21 .
C35 C35 C38 C38 0.000(0) 21 21
C35 C35 C38 O39 -58.7(7) 21 .
C35 C35 C38 O39 -118.6(7) 21 21
C35 C35 C38 O39 118.6(7) 21 12
C35 C36 C37 C32 0.00(9) . .
C36 C35 C38 C35 -144.4(3) . 21
C36 C35 C38 C38 -144.4(3) . 21
C36 C35 C38 O39 -25.8(9) . 12
C36 C35 C38 O39 156.9(6) . .
C36 C35 C38 O39 96.9(6) . 21
C37 C32 C33 C34 0.00(3) . .
C38 C35 C36 C37 167.3(6) 21 .
C38 C35 C36 C37 177.6(4) . .
C38 C35 C38 C35 0.000(0) 21 21
C38 C35 C38 O39 118.6(7) 21 12
C38 C35 C38 O39 -58.7(7) 21 .
C38 C35 C38 O39 -118.6(7) 21 21
