#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512073.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_4512073
loop_
_publ_author_name
'Øien, Sigurd'
'Wragg, David'
'Reinsch, Helge'
'Svelle, Stian'
'Bordiga, Silvia'
'Lamberti, Carlo'
'Lillerud, Karl Petter'
_publ_section_title
;
 Detailed Structure Analysis of Atomic Positions and Defects in Zirconium
 Metal--Organic Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5370
_journal_paper_doi               10.1021/cg501386j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'n[C84 H48 O32 Zr6]'
_chemical_formula_sum            'C84 H48 O32 Zr6'
_chemical_formula_weight         2116.54
_chemical_name_common            UiO-67
_chemical_name_systematic
;
Zr(IV) biphenyl dicarboxylate metal-organic framework
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8809(3)
_cell_length_b                   26.8809(3)
_cell_length_c                   26.8809(3)
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.29
_cell_volume                     19423.7(4)
_computing_cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_collection       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Diamond v3.2i (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'APEX2 v2013.6--2 (Bruker AXS)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 13.6986
_diffrn_detector_type            'Marmosaic 225'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Beamline I911-3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.760
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22259
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.129
_diffrn_reflns_theta_max         32.782
_diffrn_reflns_theta_min         2.292
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0318 after correction.
The Ratio of minimum to maximum transmission is 0.9370.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.724
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0206
_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)+(0.0306P)²+31.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1382
_reflns_number_total             1514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501386j_si_003.cif
_cod_data_source_block           dh67_a
_cod_depositor_comments
'Adding full bibliography for 4512072--4512074.cif.'
_cod_original_cell_volume        19423.7(7)
_cod_database_code               4512073
#BEGIN Tags that were not found in dictionaries:
_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.
;
_olex2_refinement_description
;
1. Others
 Sof(O2B)=0.16667*(1-FVAR(2))
 Sof(O2A)=0.16667*FVAR(2)
 Fixed Sof: C3(0.5) C4(0.5) H3(0.5) H4(0.5)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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_group
Zr1 Zr 0.40761(2) 0.0000 0.5000 0.00354(7) Uani 1 8 d S T P .
O1 O 0.36809(3) 0.0000 0.42758(3) 0.01086(17) Uani 1 2 d S T P .
O2A O 0.4616(2) 0.0384(2) 0.5384(2) 0.0032(15) Uani 0.48(2) 6 d S T P 1
C1 C 0.38269(4) 0.0000 0.38269(4) 0.0120(3) Uani 1 4 d S T P .
C2 C 0.34339(5) 0.0000 0.34339(5) 0.0218(4) Uani 1 4 d S T P .
C5 C 0.26958(5) 0.0000 0.26958(5) 0.0374(6) Uani 1 4 d S T P .
O2B O 0.4481(2) 0.0519(2) 0.5519(2) 0.0067(13) Uani 0.52(2) 6 d S T P 2
C3 C 0.35518(7) -0.01194(11) 0.29464(7) 0.0334(10) Uani 0.5 1 d . . . .
C4 C 0.31857(7) -0.01250(15) 0.25833(7) 0.0425(15) Uani 0.5 1 d . . . .
H3 H 0.3928(11) -0.0180(10) 0.2878(10) 0.046(9) Uiso 0.5 1 d . . . .
H4 H 0.3301(10) -0.0222(9) 0.2251(10) 0.037(8) Uiso 0.5 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
O O 0.0140 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.9670 0.6570 '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
O1 Zr1 O1 122.76(4) 41_545 138
O1 Zr1 O1 76.736(19) 138 .
O1 Zr1 O1 76.736(19) 41_545 .
O1 Zr1 O1 76.735(19) 41_545 98_556
O1 Zr1 O1 76.735(19) 138 98_556
O1 Zr1 O1 122.76(4) 98_556 .
O1 Zr1 O2B 140.79(5) 98_556 4_556
O1 Zr1 O2B 71.80(19) 138 98_556
O1 Zr1 O2B 140.79(5) 138 4_556
O1 Zr1 O2B 71.80(19) . 4_556
O1 Zr1 O2B 140.79(5) 98_556 98_556
O1 Zr1 O2B 140.79(5) 138 99
O1 Zr1 O2B 71.80(19) . 98_556
O1 Zr1 O2B 140.79(5) . 99
O1 Zr1 O2B 71.80(19) 41_545 99
O1 Zr1 O2B 140.79(5) 41_545 .
O1 Zr1 O2B 71.80(19) 98_556 99
O1 Zr1 O2B 71.80(19) 138 .
O1 Zr1 O2B 140.79(5) 41_545 98_556
O1 Zr1 O2B 71.80(19) 98_556 .
O1 Zr1 O2B 140.79(5) . .
O1 Zr1 O2B 71.80(19) 41_545 4_556
O2A Zr1 O1 141.07(5) . 41_545
O2A Zr1 O1 141.07(5) 99 .
O2A Zr1 O1 84.1(2) 98_556 138
O2A Zr1 O1 84.1(2) 99 41_545
O2A Zr1 O1 84.1(2) . 138
O2A Zr1 O1 84.1(2) 99 98_556
O2A Zr1 O1 141.07(5) . .
O2A Zr1 O1 141.07(5) 98_556 98_556
O2A Zr1 O1 84.1(2) 98_556 .
O2A Zr1 O1 141.07(5) 4_556 98_556
O2A Zr1 O1 141.07(5) 99 138
O2A Zr1 O1 141.07(5) 98_556 41_545
O2A Zr1 O1 141.07(5) 4_556 138
O2A Zr1 O1 84.1(2) 4_556 41_545
O2A Zr1 O1 84.1(2) . 98_556
O2A Zr1 O1 84.1(2) 4_556 .
O2A Zr1 O2A 60.2(4) 98_556 4_556
O2A Zr1 O2A 90.4(6) . 4_556
O2A Zr1 O2A 90.4(6) 99 98_556
O2A Zr1 O2A 60.2(4) . 99
O2A Zr1 O2A 60.2(4) 99 4_556
O2A Zr1 O2A 60.2(4) . 98_556
O2B Zr1 O2B 76.5(2) . 99
O2B Zr1 O2B 76.5(2) 4_556 98_556
O2B Zr1 O2B 76.5(2) . 98_556
O2B Zr1 O2B 76.5(2) 4_556 99
O2B Zr1 O2B 122.3(5) . 4_556
O2B Zr1 O2B 122.3(5) 99 98_556
C1 O1 Zr1 133.37(8) . .
Zr1 O2A Zr1 117.09(17) . 177_556
Zr1 O2A Zr1 117.09(17) 125_655 177_556
Zr1 O2A Zr1 117.09(18) . 125_655
O1 C1 O1 126.02(14) . 22
O1 C1 C2 116.99(7) . .
O1 C1 C2 116.99(7) 22 .
C3 C2 C1 120.45(10) 120 .
C3 C2 C1 120.46(10) . .
C3 C2 C1 120.45(10) 22 .
C3 C2 C1 120.45(10) 99 .
C3 C2 C3 112.3(2) 22 99
C3 C2 C3 26.8(2) . 99
C3 C2 C3 119.1(2) 120 99
C3 C2 C3 119.1(2) . 22
C3 C2 C3 112.3(2) . 120
C3 C2 C3 26.8(2) 120 22
C4 C5 C5 121.01(10) . 145
C4 C5 C5 121.00(10) 120 145
C4 C5 C5 121.00(10) 22 145
C4 C5 C5 121.00(10) 99 145
C4 C5 C4 118.0(2) 99 120
C4 C5 C4 110.7(2) . 120
C4 C5 C4 118.0(2) . 22
C4 C5 C4 27.9(3) 22 120
C4 C5 C4 27.9(3) . 99
C4 C5 C4 110.7(2) 99 22
Zr1 O2B Zr1 102.4(3) 125_655 177_556
Zr1 O2B Zr1 102.4(3) 125_655 .
Zr1 O2B Zr1 102.4(3) . 177_556
C2 C3 C4 110.84(19) . 99
C2 C3 H3 115.2(16) . .
C3 C3 C2 76.61(12) 99 .
C3 C3 C4 90.6(2) 99 .
C3 C3 C4 64.65(17) 99 99
C3 C3 H3 99.0(15) 99 .
C4 C3 C2 120.39(18) . .
C4 C3 C4 26.0(3) . 99
C4 C3 H3 124.3(16) . .
C4 C3 H3 125.3(16) 99 .
C5 C4 C3 111.4(2) . 99
C5 C4 H4 124.1(16) . .
C3 C4 C5 121.06(19) . .
C3 C4 C3 24.7(2) . 99
C3 C4 H4 114.9(16) . .
C3 C4 H4 119.4(16) 99 .
C4 C4 C5 76.04(16) 99 .
C4 C4 C3 64.64(17) 99 99
C4 C4 C3 89.4(2) 99 .
C4 C4 H4 105.3(15) 99 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.2176(8) 41_545
Zr1 O1 2.2176(8) .
Zr1 O1 2.2176(8) 98_556
Zr1 O1 2.2176(8) 138
Zr1 O2A 2.059(2) .
Zr1 O2A 2.059(2) 4_556
Zr1 O2A 2.059(2) 99
Zr1 O2A 2.059(2) 98_556
Zr1 O2B 2.254(5) .
Zr1 O2B 2.254(5) 98_556
Zr1 O2B 2.254(5) 99
Zr1 O2B 2.254(5) 4_556
O1 C1 1.2689(11) .
O2A Zr1 2.059(2) 177_556
O2A Zr1 2.059(2) 125_655
C1 O1 1.2690(11) 22
C1 C2 1.494(2) .
C2 C3 1.386(2) 22
C2 C3 1.386(2) 99
C2 C3 1.386(2) 120
C2 C3 1.386(2) .
C5 C5 1.489(4) 145
C5 C4 1.392(2) 120
C5 C4 1.392(2) .
C5 C4 1.392(2) 99
C5 C4 1.392(2) 22
O2B Zr1 2.254(5) 125_655
O2B Zr1 2.254(5) 177_556
C3 C3 0.642(6) 99
C3 C4 1.534(3) 99
C3 C4 1.386(2) .
C3 H3 1.04(3) .
C4 C3 1.534(3) 99
C4 C4 0.672(8) 99
C4 H4 0.98(3) .
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 O1 C1 O1 0.000(0) . 22
Zr1 O1 C1 C2 180.000(0) . .
O1 C1 C2 C3 164.41(14) . 99
O1 C1 C2 C3 15.59(14) . 22
O1 C1 C2 C3 164.41(14) 22 120
O1 C1 C2 C3 -164.41(14) . .
O1 C1 C2 C3 -164.41(14) 22 22
O1 C1 C2 C3 15.59(14) 22 .
O1 C1 C2 C3 -15.59(14) 22 99
O1 C1 C2 C3 -15.59(14) . 120
C1 C2 C3 C3 -98.05(8) . 99
C1 C2 C3 C4 -153.88(16) . 99
C1 C2 C3 C4 179.2(2) . .
C2 C3 C4 C5 1.6(5) . .
C2 C3 C4 C3 74.8(2) . 99
C2 C3 C4 C4 74.8(2) . 99
C5 C5 C4 C3 179.2(2) 145 .
C5 C5 C4 C3 153.73(14) 145 99
C5 C5 C4 C4 98.59(10) 145 99
C3 C2 C3 C3 110.78(19) 120 99
C3 C2 C3 C3 81.95(8) 22 99
C3 C2 C3 C4 -0.8(2) 22 .
C3 C2 C3 C4 -82.7(3) 99 .
C3 C2 C3 C4 28.1(4) 120 .
C3 C2 C3 C4 55.0(3) 120 99
C3 C2 C3 C4 26.12(16) 22 99
C3 C2 C3 C4 -55.8(2) 99 99
C3 C3 C4 C5 -73.2(3) 99 .
C3 C3 C4 C4 0.008(1) 99 99
C4 C5 C4 C3 -55.9(4) 120 99
C4 C5 C4 C3 55.1(2) 99 99
C4 C5 C4 C3 -26.28(14) 22 99
C4 C5 C4 C3 80.6(3) 99 .
C4 C5 C4 C3 -30.4(5) 120 .
C4 C5 C4 C3 -0.8(2) 22 .
C4 C5 C4 C4 -81.41(10) 22 99
C4 C5 C4 C4 -111.1(2) 120 99
C4 C3 C4 C5 -73.3(3) 99 .
C4 C3 C4 C3 -0.008(1) 99 99
