#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316255.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_4316255
loop_
_publ_author_name
'Florian Blasberg'
'Jan W. Bats'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_contact_author
;
      Dr. Michael Bolte
      Institut für Anorganische Chemie
      J. W. Goethe-Universität
      Max-von-Laue-Str. 7
      60438 Frankfurt/Main
      Germany
;
_publ_contact_author_email       bolte@chemie.uni-frankfurt.de
_publ_contact_author_fax         '49 69 798 29239'
_publ_contact_author_phone       '49 69 798 29136'
_publ_section_title
;
 Para-Quinone-Containing Bis(pyrazol-1-yl)methane Ligands: Coordination
 Behavior Toward CoII and a C-H Activation Reaction with CeIV
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7435
_journal_page_last               7445
_journal_paper_doi               10.1021/ic100754k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H22 O2'
_chemical_formula_sum            'C22 H22 O2'
_chemical_formula_weight         318.40
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.606(11)
_cell_angle_beta                 92.692(12)
_cell_angle_gamma                100.115(12)
_cell_formula_units_Z            4
_cell_length_a                   6.8325(11)
_cell_length_b                   15.013(2)
_cell_length_c                   17.737(3)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.3
_cell_volume                     1741.0(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.1241
_diffrn_reflns_av_sigmaI/netI    0.1735
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0226(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2874
_reflns_number_total             6539
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100754k_si_002_07.cif
_cod_data_source_block           M3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.2067(4) 0.18634(17) 0.17862(13) 0.0407(7) Uani 1 1 d . . .
O2 O 0.2206(4) 0.01634(17) 0.42466(13) 0.0391(7) Uani 1 1 d . . .
C1 C 0.1300(5) 0.1778(2) 0.30621(18) 0.0239(7) Uani 1 1 d . . .
C2 C 0.2175(5) 0.1415(2) 0.23803(19) 0.0297(8) Uani 1 1 d . . .
C3 C 0.3085(5) 0.0658(2) 0.23308(19) 0.0327(8) Uani 1 1 d . . .
H3 H 0.3676 0.0434 0.1870 0.039 Uiso 1 1 calc R . .
C4 C 0.3157(5) 0.0212(2) 0.2943(2) 0.0320(8) Uani 1 1 d . . .
H4 H 0.3788 -0.0310 0.2904 0.038 Uiso 1 1 calc R . .
C5 C 0.2290(5) 0.0549(2) 0.36028(19) 0.0279(8) Uani 1 1 d . . .
C6 C 0.1396(5) 0.1318(2) 0.36631(18) 0.0272(8) Uani 1 1 d . . .
H6 H 0.0827 0.1540 0.4130 0.033 Uiso 1 1 calc R . .
C7 C 0.2629(7) 0.1423(3) 0.1050(2) 0.0440(10) Uani 1 1 d . . .
H7A H 0.2492 0.1809 0.0678 0.066 Uiso 1 1 calc R . .
H7B H 0.1761 0.0812 0.0862 0.066 Uiso 1 1 calc R . .
H7C H 0.4019 0.1345 0.1106 0.066 Uiso 1 1 calc R . .
C8 C 0.3130(6) -0.0627(3) 0.4222(2) 0.0465(10) Uani 1 1 d . . .
H8A H 0.2975 -0.0832 0.4708 0.070 Uiso 1 1 calc R . .
H8B H 0.4553 -0.0457 0.4156 0.070 Uiso 1 1 calc R . .
H8C H 0.2494 -0.1132 0.3786 0.070 Uiso 1 1 calc R . .
C9 C 0.0327(5) 0.2649(2) 0.31507(18) 0.0265(8) Uani 1 1 d . . .
C10 C -0.1345(5) 0.2485(3) 0.2491(2) 0.0363(9) Uani 1 1 d . . .
H10A H -0.2361 0.1946 0.2518 0.054 Uiso 1 1 calc R . .
H10B H -0.0779 0.2367 0.1989 0.054 Uiso 1 1 calc R . .
H10C H -0.1957 0.3037 0.2547 0.054 Uiso 1 1 calc R . .
C11 C 0.1963(5) 0.3491(2) 0.31367(18) 0.0271(8) Uani 1 1 d . . .
C12 C 0.1499(6) 0.4252(3) 0.2874(2) 0.0393(9) Uani 1 1 d . . .
H12 H 0.0182 0.4224 0.2661 0.047 Uiso 1 1 calc R . .
C13 C 0.2923(7) 0.5042(3) 0.2921(2) 0.0474(11) Uani 1 1 d . . .
H13 H 0.2576 0.5548 0.2737 0.057 Uiso 1 1 calc R . .
C14 C 0.4821(7) 0.5106(3) 0.3229(3) 0.0526(12) Uani 1 1 d . . .
H14 H 0.5785 0.5656 0.3265 0.063 Uiso 1 1 calc R . .
C15 C 0.5342(6) 0.4366(3) 0.3490(3) 0.0513(11) Uani 1 1 d . . .
H15 H 0.6664 0.4402 0.3703 0.062 Uiso 1 1 calc R . .
C16 C 0.3896(6) 0.3567(3) 0.3436(2) 0.0409(9) Uani 1 1 d . . .
H16 H 0.4258 0.3059 0.3611 0.049 Uiso 1 1 calc R . .
C21 C -0.0639(5) 0.2831(2) 0.39261(18) 0.0244(7) Uani 1 1 d . . .
C22 C 0.0125(6) 0.3572(2) 0.45452(19) 0.0341(9) Uani 1 1 d . . .
H22 H 0.1312 0.3989 0.4503 0.041 Uiso 1 1 calc R . .
C23 C -0.0828(6) 0.3715(3) 0.5231(2) 0.0435(10) Uani 1 1 d . . .
H23 H -0.0278 0.4224 0.5650 0.052 Uiso 1 1 calc R . .
C24 C -0.2558(6) 0.3124(3) 0.5303(2) 0.0427(10) Uani 1 1 d . . .
H24 H -0.3214 0.3229 0.5765 0.051 Uiso 1 1 calc R . .
C25 C -0.3327(6) 0.2377(3) 0.4698(2) 0.0373(9) Uani 1 1 d . . .
H25 H -0.4504 0.1958 0.4746 0.045 Uiso 1 1 calc R . .
C26 C -0.2390(5) 0.2239(2) 0.4021(2) 0.0317(8) Uani 1 1 d . . .
H26 H -0.2949 0.1726 0.3606 0.038 Uiso 1 1 calc R . .
O1A O 0.4085(4) 0.07614(17) 0.90072(13) 0.0351(6) Uani 1 1 d . . .
O2A O 0.3754(4) 0.22387(17) 0.64149(13) 0.0353(6) Uani 1 1 d . . .
C1A C 0.5383(5) 0.1865(2) 0.82927(18) 0.0241(7) Uani 1 1 d . . .
C2A C 0.3915(5) 0.1084(2) 0.83331(18) 0.0267(8) Uani 1 1 d . . .
C3A C 0.2452(5) 0.0677(2) 0.77320(19) 0.0317(8) Uani 1 1 d . . .
H3A H 0.1507 0.0148 0.7772 0.038 Uiso 1 1 calc R . .
C4A C 0.2331(5) 0.1029(3) 0.7067(2) 0.0322(8) Uani 1 1 d . . .
H4A H 0.1324 0.0745 0.6655 0.039 Uiso 1 1 calc R . .
C5A C 0.3716(5) 0.1800(2) 0.70262(18) 0.0258(8) Uani 1 1 d . . .
C6A C 0.5199(5) 0.2204(2) 0.76271(18) 0.0247(7) Uani 1 1 d . . .
H6A H 0.6129 0.2736 0.7582 0.030 Uiso 1 1 calc R . .
C7A C 0.2514(6) 0.0045(3) 0.9100(2) 0.0433(10) Uani 1 1 d . . .
H7A1 H 0.2784 -0.0126 0.9592 0.065 Uiso 1 1 calc R . .
H7A2 H 0.2428 -0.0500 0.8670 0.065 Uiso 1 1 calc R . .
H7A3 H 0.1249 0.0268 0.9102 0.065 Uiso 1 1 calc R . .
C8A C 0.2064(6) 0.1978(3) 0.5861(2) 0.0442(10) Uani 1 1 d . . .
H8A1 H 0.2274 0.2335 0.5460 0.066 Uiso 1 1 calc R . .
H8A2 H 0.0874 0.2108 0.6119 0.066 Uiso 1 1 calc R . .
H8A3 H 0.1879 0.1313 0.5621 0.066 Uiso 1 1 calc R . .
C9A C 0.6989(5) 0.2353(2) 0.89616(18) 0.0232(7) Uani 1 1 d . . .
C10A C 0.8234(5) 0.1662(2) 0.9174(2) 0.0317(8) Uani 1 1 d . . .
H10D H 0.8869 0.1389 0.8719 0.048 Uiso 1 1 calc R . .
H10E H 0.7357 0.1167 0.9345 0.048 Uiso 1 1 calc R . .
H10F H 0.9263 0.1991 0.9594 0.048 Uiso 1 1 calc R . .
C11A C 0.5951(5) 0.2809(2) 0.96600(18) 0.0236(7) Uani 1 1 d . . .
C12A C 0.6695(5) 0.2899(2) 1.04276(19) 0.0304(8) Uani 1 1 d . . .
H12A H 0.7837 0.2649 1.0530 0.036 Uiso 1 1 calc R . .
C13A C 0.5779(6) 0.3352(3) 1.10403(19) 0.0370(9) Uani 1 1 d . . .
H13A H 0.6294 0.3401 1.1558 0.044 Uiso 1 1 calc R . .
C14A C 0.4145(6) 0.3730(3) 1.0912(2) 0.0384(9) Uani 1 1 d . . .
H14A H 0.3544 0.4048 1.1335 0.046 Uiso 1 1 calc R . .
C15A C 0.3381(6) 0.3642(3) 1.0158(2) 0.0382(9) Uani 1 1 d . . .
H15A H 0.2245 0.3899 1.0061 0.046 Uiso 1 1 calc R . .
C16A C 0.4270(5) 0.3180(3) 0.95426(19) 0.0324(8) Uani 1 1 d . . .
H16A H 0.3715 0.3116 0.9028 0.039 Uiso 1 1 calc R . .
C21A C 0.8480(5) 0.3109(2) 0.87120(17) 0.0235(7) Uani 1 1 d . . .
C22A C 0.8672(5) 0.4051(2) 0.90328(19) 0.0294(8) Uani 1 1 d . . .
H22A H 0.7826 0.4254 0.9418 0.035 Uiso 1 1 calc R . .
C23A C 1.0076(5) 0.4708(2) 0.8803(2) 0.0339(9) Uani 1 1 d . . .
H23A H 1.0197 0.5349 0.9042 0.041 Uiso 1 1 calc R . .
C24A C 1.1293(5) 0.4438(2) 0.8233(2) 0.0337(8) Uani 1 1 d . . .
H24A H 1.2253 0.4888 0.8079 0.040 Uiso 1 1 calc R . .
C25A C 1.1100(5) 0.3504(2) 0.7887(2) 0.0327(8) Uani 1 1 d . . .
H25A H 1.1905 0.3309 0.7483 0.039 Uiso 1 1 calc R . .
C26A C 0.9733(5) 0.2855(2) 0.81289(19) 0.0300(8) Uani 1 1 d . . .
H26A H 0.9636 0.2215 0.7893 0.036 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'
O O 0.0106 0.0060 '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
C2 O1 C7 117.3(3) . . ?
C5 O2 C8 117.2(3) . . ?
C6 C1 C2 116.3(3) . . ?
C6 C1 C9 121.3(3) . . ?
C2 C1 C9 122.5(3) . . ?
O1 C2 C3 122.8(3) . . ?
O1 C2 C1 116.3(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 O2 124.4(3) . . ?
C6 C5 O2 114.7(3) . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 111.7(3) . . ?
C11 C9 C21 109.3(3) . . ?
C10 C9 C21 107.5(3) . . ?
C11 C9 C1 108.4(3) . . ?
C10 C9 C1 109.5(3) . . ?
C21 C9 C1 110.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.1(3) . . ?
C16 C11 C9 121.9(3) . . ?
C12 C11 C9 120.8(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 122.2(4) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 C9 123.2(3) . . ?
C26 C21 C9 119.7(3) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C2A O1A C7A 116.4(3) . . ?
C5A O2A C8A 117.4(3) . . ?
C6A C1A C2A 115.7(3) . . ?
C6A C1A C9A 121.6(3) . . ?
C2A C1A C9A 122.5(3) . . ?
C3A C2A O1A 123.4(3) . . ?
C3A C2A C1A 121.2(3) . . ?
O1A C2A C1A 115.3(3) . . ?
C2A C3A C4A 121.5(3) . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A H3A 119.3 . . ?
C5A C4A C3A 118.0(3) . . ?
C5A C4A H4A 121.0 . . ?
C3A C4A H4A 121.0 . . ?
C4A C5A O2A 124.5(3) . . ?
C4A C5A C6A 120.6(3) . . ?
O2A C5A C6A 114.9(3) . . ?
C5A C6A C1A 123.0(3) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
O1A C7A H7A1 109.5 . . ?
O1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O2A C8A H8A1 109.5 . . ?
O2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C1A C9A C21A 110.2(3) . . ?
C1A C9A C11A 108.5(3) . . ?
C21A C9A C11A 109.4(3) . . ?
C1A C9A C10A 111.0(3) . . ?
C21A C9A C10A 106.0(3) . . ?
C11A C9A C10A 111.9(3) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C16A C11A C12A 117.4(3) . . ?
C16A C11A C9A 120.4(3) . . ?
C12A C11A C9A 122.1(3) . . ?
C13A C12A C11A 120.6(3) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A C12A 121.1(3) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C13A C14A C15A 119.1(3) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C16A 120.1(4) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 121.6(3) . . ?
C15A C16A H16A 119.2 . . ?
C11A C16A H16A 119.2 . . ?
C22A C21A C26A 116.6(3) . . ?
C22A C21A C9A 123.5(3) . . ?
C26A C21A C9A 119.9(3) . . ?
C21A C22A C23A 121.5(3) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A C22A 120.6(3) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 119.2(3) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C26A C25A C24A 119.8(3) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C21A 122.2(3) . . ?
C25A C26A H26A 118.9 . . ?
C21A C26A H26A 118.9 . . ?
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
O1 C2 1.374(4) . ?
O1 C7 1.431(4) . ?
O2 C5 1.388(4) . ?
O2 C8 1.432(4) . ?
C1 C6 1.396(5) . ?
C1 C2 1.418(4) . ?
C1 C9 1.550(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.538(5) . ?
C9 C10 1.544(5) . ?
C9 C21 1.545(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.377(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.387(5) . ?
C21 C26 1.400(5) . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1A C2A 1.391(4) . ?
O1A C7A 1.423(4) . ?
O2A C5A 1.385(4) . ?
O2A C8A 1.421(4) . ?
C1A C6A 1.392(5) . ?
C1A C2A 1.420(5) . ?
C1A C9A 1.538(4) . ?
C2A C3A 1.382(5) . ?
C3A C4A 1.399(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(4) . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C21A 1.542(5) . ?
C9A C11A 1.546(4) . ?
C9A C10A 1.547(4) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C16A 1.388(5) . ?
C11A C12A 1.400(4) . ?
C12A C13A 1.388(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.369(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(5) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.385(4) . ?
C21A C26A 1.405(4) . ?
C22A C23A 1.392(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.377(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.381(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 O1 C2 C3 10.7(5) . . . . ?
C7 O1 C2 C1 -169.7(3) . . . . ?
C6 C1 C2 O1 179.5(3) . . . . ?
C9 C1 C2 O1 -1.8(5) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C9 C1 C2 C3 177.9(3) . . . . ?
O1 C2 C3 C4 -179.5(4) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 O2 178.4(3) . . . . ?
C8 O2 C5 C4 1.5(5) . . . . ?
C8 O2 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
O2 C5 C6 C1 -178.4(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C9 C1 C6 C5 -178.8(3) . . . . ?
C6 C1 C9 C11 114.0(3) . . . . ?
C2 C1 C9 C11 -64.7(4) . . . . ?
C6 C1 C9 C10 -124.0(3) . . . . ?
C2 C1 C9 C10 57.3(4) . . . . ?
C6 C1 C9 C21 -5.8(4) . . . . ?
C2 C1 C9 C21 175.6(3) . . . . ?
C10 C9 C11 C16 -153.8(3) . . . . ?
C21 C9 C11 C16 87.4(4) . . . . ?
C1 C9 C11 C16 -33.1(4) . . . . ?
C10 C9 C11 C12 31.5(4) . . . . ?
C21 C9 C11 C12 -87.2(4) . . . . ?
C1 C9 C11 C12 152.3(3) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
C9 C11 C12 C13 174.4(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
C9 C11 C16 C15 -174.0(3) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C11 C9 C21 C22 -9.9(4) . . . . ?
C10 C9 C21 C22 -131.2(3) . . . . ?
C1 C9 C21 C22 109.3(3) . . . . ?
C11 C9 C21 C26 169.0(3) . . . . ?
C10 C9 C21 C26 47.7(4) . . . . ?
C1 C9 C21 C26 -71.8(4) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C9 C21 C22 C23 178.8(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C22 C21 C26 C25 -0.1(5) . . . . ?
C9 C21 C26 C25 -179.1(3) . . . . ?
C7A O1A C2A C3A -7.4(5) . . . . ?
C7A O1A C2A C1A 173.4(3) . . . . ?
C6A C1A C2A C3A 2.1(5) . . . . ?
C9A C1A C2A C3A 178.0(3) . . . . ?
C6A C1A C2A O1A -178.7(3) . . . . ?
C9A C1A C2A O1A -2.8(4) . . . . ?
O1A C2A C3A C4A 179.6(3) . . . . ?
C1A C2A C3A C4A -1.3(5) . . . . ?
C2A C3A C4A C5A -0.2(5) . . . . ?
C3A C4A C5A O2A -178.3(3) . . . . ?
C3A C4A C5A C6A 0.8(5) . . . . ?
C8A O2A C5A C4A 11.4(5) . . . . ?
C8A O2A C5A C6A -167.7(3) . . . . ?
C4A C5A C6A C1A 0.2(5) . . . . ?
O2A C5A C6A C1A 179.3(3) . . . . ?
C2A C1A C6A C5A -1.5(5) . . . . ?
C9A C1A C6A C5A -177.5(3) . . . . ?
C6A C1A C9A C21A -10.1(4) . . . . ?
C2A C1A C9A C21A 174.3(3) . . . . ?
C6A C1A C9A C11A 109.6(3) . . . . ?
C2A C1A C9A C11A -66.1(4) . . . . ?
C6A C1A C9A C10A -127.1(3) . . . . ?
C2A C1A C9A C10A 57.2(4) . . . . ?
C1A C9A C11A C16A -34.6(4) . . . . ?
C21A C9A C11A C16A 85.5(4) . . . . ?
C10A C9A C11A C16A -157.4(3) . . . . ?
C1A C9A C11A C12A 148.1(3) . . . . ?
C21A C9A C11A C12A -91.8(4) . . . . ?
C10A C9A C11A C12A 25.3(4) . . . . ?
C16A C11A C12A C13A -0.5(5) . . . . ?
C9A C11A C12A C13A 176.9(3) . . . . ?
C11A C12A C13A C14A -0.8(6) . . . . ?
C12A C13A C14A C15A 1.1(6) . . . . ?
C13A C14A C15A C16A -0.3(6) . . . . ?
C14A C15A C16A C11A -1.0(6) . . . . ?
C12A C11A C16A C15A 1.4(5) . . . . ?
C9A C11A C16A C15A -176.0(3) . . . . ?
C1A C9A C21A C22A 113.6(3) . . . . ?
C11A C9A C21A C22A -5.5(4) . . . . ?
C10A C9A C21A C22A -126.3(3) . . . . ?
C1A C9A C21A C26A -66.3(4) . . . . ?
C11A C9A C21A C26A 174.6(3) . . . . ?
C10A C9A C21A C26A 53.8(4) . . . . ?
C26A C21A C22A C23A -1.8(5) . . . . ?
C9A C21A C22A C23A 178.3(3) . . . . ?
C21A C22A C23A C24A 1.5(6) . . . . ?
C22A C23A C24A C25A 0.2(6) . . . . ?
C23A C24A C25A C26A -1.6(5) . . . . ?
C24A C25A C26A C21A 1.3(5) . . . . ?
C22A C21A C26A C25A 0.4(5) . . . . ?
C9A C21A C26A C25A -179.7(3) . . . . ?
