#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:21:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052063.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_7052063
loop_
_publ_author_name
'Antti Åhman'
'Minna Luostarinen'
'Kari Rissanen'
'Maija Nissinen'
_publ_section_title
;
 Complexation of C-methyl pyrogallarene with small quaternary and
 tertiary alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              169
_journal_paper_doi               10.1039/b609117b
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2(C32 H32 O12), 3(C2 H6 O)'
_chemical_formula_sum            'C70 H82 O27'
_chemical_formula_weight         1355.36
_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                 131.685(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6719(6)
_cell_length_b                   14.5214(5)
_cell_length_c                   20.4197(6)
_cell_measurement_temperature    173.0(1)
_cell_volume                     6349.3(4)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
'Nonius Kappa APEX II'
;
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9463
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0942
_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)+(0.1165P)²+31.5634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2677
_reflns_number_gt                3725
_reflns_number_total             5779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609117b.txt
_cod_data_source_block           2PC1_EtOH
_cod_original_cell_volume        6349.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052063
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1541(2) 0.1405(3) 0.9575(3) 0.0198(11) Uani 1 1 d . . .
C2 C 0.1237(2) 0.1426(3) 0.8689(3) 0.0192(11) Uani 1 1 d . . .
H2 H 0.0795 0.1478 0.8271 0.023 Uiso 1 1 calc R . .
C3 C 0.1552(2) 0.1375(3) 0.8387(3) 0.0177(10) Uani 1 1 d . . .
C4 C 0.2205(2) 0.1308(3) 0.9011(3) 0.0219(11) Uani 1 1 d . . .
C5 C 0.2526(2) 0.1319(3) 0.9899(3) 0.0206(11) Uani 1 1 d . . .
C6 C 0.2191(2) 0.1358(3) 1.0175(3) 0.0212(11) Uani 1 1 d . . .
C7 C 0.1213(2) 0.1310(3) 0.7411(3) 0.0204(11) Uani 1 1 d . . .
H7 H 0.1486 0.1618 0.7334 0.025 Uiso 1 1 calc R . .
C8 C 0.0592(2) 0.1823(3) 0.6833(3) 0.0203(11) Uani 1 1 d . . .
C9 C 0.0014(2) 0.1389(3) 0.6298(3) 0.0197(11) Uani 1 1 d . . .
H9 H 0.0003 0.0737 0.6320 0.024 Uiso 1 1 calc R . .
C10 C -0.0551(2) 0.1862(4) 0.5731(3) 0.0199(11) Uani 1 1 d . . .
C11 C -0.0520(2) 0.2823(4) 0.5723(3) 0.0210(11) Uani 1 1 d . . .
C12 C 0.0046(2) 0.3280(3) 0.6254(3) 0.0233(11) Uani 1 1 d . . .
C13 C 0.0605(2) 0.2782(3) 0.6804(3) 0.0223(11) Uani 1 1 d . . .
C14 C -0.1187(2) 0.1387(4) 0.5103(3) 0.0232(11) Uani 1 1 d . . .
H14 H -0.1445 0.1741 0.4540 0.028 Uiso 1 1 calc R . .
C29 C 0.1157(2) 0.0297(4) 0.7156(3) 0.0313(13) Uani 1 1 d . . .
H29A H 0.1575 0.0032 0.7498 0.047 Uiso 1 1 calc R . .
H29B H 0.0933 0.0255 0.6530 0.047 Uiso 1 1 calc R . .
H29C H 0.0926 -0.0042 0.7278 0.047 Uiso 1 1 calc R . .
C30 C -0.1157(3) 0.0393(4) 0.4882(4) 0.0359(14) Uani 1 1 d . . .
H30A H -0.0965 0.0001 0.5396 0.054 Uiso 1 1 calc R . .
H30B H -0.0907 0.0369 0.4714 0.054 Uiso 1 1 calc R . .
H30C H -0.1581 0.0172 0.4394 0.054 Uiso 1 1 calc R . .
O4 O 0.25629(15) 0.1170(3) 0.8788(2) 0.0274(9) Uani 1 1 d . . .
H4 H 0.2481 0.1581 0.8435 0.041 Uiso 1 1 calc RD . .
O5 O 0.31580(15) 0.1285(3) 1.0542(2) 0.0284(9) Uani 1 1 d . . .
H5 H 0.3320 0.1458 1.0340 0.043 Uiso 1 1 calc R . .
O6 O 0.25325(16) 0.1310(3) 1.1073(2) 0.0290(9) Uani 1 1 d . . .
H6 H 0.2910 0.1425 1.1347 0.044 Uiso 1 1 calc R . .
O11 O -0.10660(15) 0.3321(3) 0.5174(2) 0.0306(9) Uani 1 1 d D . .
H11 H -0.1033 0.3720 0.4909 0.046 Uiso 1 1 calc R . .
O12 O 0.00753(17) 0.4226(2) 0.6228(3) 0.0340(9) Uani 1 1 d D . .
H12 H -0.0148 0.4400 0.5704 0.051 Uiso 1 1 calc RD . .
O13 O 0.11668(15) 0.3229(2) 0.7320(2) 0.0271(9) Uani 1 1 d . . .
H13 H 0.1131 0.3724 0.7077 0.041 Uiso 1 1 calc R . .
C1B C 0.1340(2) 0.6927(4) 0.8139(3) 0.0225(11) Uani 1 1 d . . .
C2B C 0.0845(2) 0.7355(3) 0.7356(3) 0.0222(11) Uani 1 1 d . . .
H2B H 0.0670 0.7894 0.7382 0.027 Uiso 1 1 calc R . .
C3B C 0.0596(2) 0.7031(3) 0.6542(3) 0.0214(11) Uani 1 1 d . . .
C4B C 0.0867(2) 0.6249(3) 0.6517(3) 0.0211(11) Uani 1 1 d . . .
C5B C 0.1364(2) 0.5814(3) 0.7280(3) 0.0214(11) Uani 1 1 d . . .
C6B C 0.1594(2) 0.6141(3) 0.8085(3) 0.0209(11) Uani 1 1 d . . .
C7B C 0.0021(2) 0.7455(3) 0.5690(3) 0.0207(11) Uani 1 1 d . . .
H7B H 0.0027 0.7278 0.5223 0.025 Uiso 1 1 calc R . .
C8B C -0.0559(2) 0.7012(3) 0.5450(3) 0.0213(11) Uani 1 1 d . . .
C9B C -0.0808(2) 0.7312(4) 0.5810(3) 0.0242(12) Uani 1 1 d . . .
H9B H -0.0610 0.7814 0.6210 0.029 Uiso 1 1 calc R . .
C10B C -0.1334(2) 0.6918(3) 0.5618(3) 0.0211(11) Uani 1 1 d . . .
C11B C -0.1609(2) 0.6168(3) 0.5037(3) 0.0239(12) Uani 1 1 d . . .
C12B C -0.1367(2) 0.5845(3) 0.4670(3) 0.0215(11) Uani 1 1 d . . .
C13B C -0.0851(2) 0.6262(3) 0.4879(3) 0.0209(11) Uani 1 1 d . . .
C14B C -0.1619(2) 0.7322(4) 0.5967(3) 0.0249(12) Uani 1 1 d . . .
H14A H -0.2071 0.7149 0.5541 0.030 Uiso 1 1 calc R . .
C29B C 0.0007(3) 0.8504(4) 0.5703(4) 0.0312(13) Uani 1 1 d . . .
H29D H -0.0369 0.8729 0.5129 0.047 Uiso 1 1 calc R . .
H29E H 0.0379 0.8751 0.5832 0.047 Uiso 1 1 calc R . .
H29F H 0.0001 0.8706 0.6155 0.047 Uiso 1 1 calc R . .
C30B C -0.1591(3) 0.8378(4) 0.5984(4) 0.0298(13) Uani 1 1 d . . .
H30D H -0.1154 0.8577 0.6385 0.045 Uiso 1 1 calc R . .
H30E H -0.1795 0.8621 0.6186 0.045 Uiso 1 1 calc R . .
H30F H -0.1805 0.8609 0.5393 0.045 Uiso 1 1 calc R . .
O4B O 0.06397(16) 0.5912(2) 0.5714(2) 0.0240(8) Uani 1 1 d . . .
H4B H 0.0750 0.5361 0.5772 0.036 Uiso 1 1 calc R . .
O5B O 0.16416(16) 0.5024(2) 0.7299(2) 0.0280(9) Uani 1 1 d . . .
H5B H 0.1652 0.5047 0.6898 0.042 Uiso 1 1 calc R . .
O6B O 0.20809(16) 0.5686(3) 0.8841(2) 0.0293(9) Uani 1 1 d . . .
H6B H 0.2130 0.5168 0.8711 0.044 Uiso 1 1 calc R . .
O11B O -0.21290(16) 0.5710(3) 0.4763(2) 0.0292(9) Uani 1 1 d . . .
H11B H -0.2121 0.5669 0.5180 0.044 Uiso 1 1 calc R . .
O12B O -0.16358(16) 0.5125(2) 0.4091(2) 0.0264(9) Uani 1 1 d . . .
H12B H -0.1952 0.4944 0.4001 0.040 Uiso 1 1 calc R . .
O13B O -0.06356(16) 0.5906(2) 0.4492(2) 0.0261(8) Uani 1 1 d . . .
H13B H -0.0246 0.5970 0.4834 0.039 Uiso 1 1 calc R . .
O50 O -0.0507(7) 0.4985(10) 0.6697(10) 0.085(4) Uiso 0.50 1 d P . .
H50 H -0.0454 0.5025 0.6340 0.128 Uiso 0.50 1 calc PRD . .
C51 C 0.0000 0.5416(10) 0.7500 0.092(4) Uani 1 2 d S . .
H51A H -0.0112 0.5528 0.7858 0.110 Uiso 0.50 1 calc PR . .
H51B H 0.0093 0.6016 0.7380 0.110 Uiso 0.50 1 calc PR . .
C52 C 0.0597(7) 0.4767(10) 0.8020(9) 0.051(4) Uani 0.50 1 d P . .
H52A H 0.0948 0.5062 0.8574 0.077 Uiso 0.50 1 calc PR . .
H52B H 0.0709 0.4662 0.7665 0.077 Uiso 0.50 1 calc PR . .
H52C H 0.0504 0.4176 0.8143 0.077 Uiso 0.50 1 calc PR . .
O60 O 0.2590(3) 0.2521(3) 0.7963(3) 0.0643(14) Uani 1 1 d . . .
H60 H 0.2465 0.2959 0.8080 0.096 Uiso 1 1 calc RD . .
C61 C 0.2444(5) 0.2693(6) 0.7182(5) 0.076(3) Uani 1 1 d . . .
H61A H 0.2833 0.2801 0.7295 0.091 Uiso 1 1 calc R . .
H61B H 0.2187 0.3258 0.6915 0.091 Uiso 1 1 calc R . .
C62 C 0.2105(4) 0.1935(7) 0.6573(6) 0.078(3) Uani 1 1 d . . .
H62A H 0.2286 0.1351 0.6890 0.118 Uiso 1 1 calc R . .
H62B H 0.2135 0.1975 0.6122 0.118 Uiso 1 1 calc R . .
H62C H 0.1666 0.1965 0.6295 0.118 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 C1 C6 117.4(4) . . ?
C2 C1 C14 122.5(4) . 2_556 ?
C6 C1 C14 120.0(4) . 2_556 ?
C3 C2 C1 123.0(4) . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 C7 122.8(4) . . ?
C4 C3 C7 119.1(4) . . ?
C5 C4 O4 116.0(4) . . ?
C5 C4 C3 120.9(4) . . ?
O4 C4 C3 122.9(4) . . ?
O5 C5 C4 124.3(4) . . ?
O5 C5 C6 116.3(4) . . ?
C4 C5 C6 119.3(4) . . ?
O6 C6 C1 121.3(4) . . ?
O6 C6 C5 117.3(4) . . ?
C1 C6 C5 121.4(4) . . ?
C8 C7 C3 112.4(4) . . ?
C8 C7 C29 113.6(4) . . ?
C3 C7 C29 109.5(4) . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C7 123.8(5) . . ?
C13 C8 C7 118.1(4) . . ?
C8 C9 C10 123.4(5) . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 C14 123.6(5) . . ?
C11 C10 C14 119.3(4) . . ?
O11 C11 C12 119.5(4) . . ?
O11 C11 C10 119.1(4) . . ?
C12 C11 C10 121.3(4) . . ?
O12 C12 C11 121.2(4) . . ?
O12 C12 C13 118.7(4) . . ?
C11 C12 C13 120.1(5) . . ?
O13 C13 C8 119.5(4) . . ?
O13 C13 C12 120.3(4) . . ?
C8 C13 C12 120.2(4) . . ?
C10 C14 C30 113.8(4) . . ?
C10 C14 C1 113.1(4) . 2_556 ?
C30 C14 C1 109.0(4) . 2_556 ?
C2B C1B C6B 117.4(4) . . ?
C2B C1B C14B 121.7(5) . 2_556 ?
C6B C1B C14B 120.9(4) . 2_556 ?
C3B C2B C1B 123.0(5) . . ?
C2B C3B C4B 117.7(5) . . ?
C2B C3B C7B 122.5(4) . . ?
C4B C3B C7B 119.7(4) . . ?
C5B C4B O4B 119.4(4) . . ?
C5B C4B C3B 121.0(4) . . ?
O4B C4B C3B 119.6(4) . . ?
C4B C5B O5B 123.8(4) . . ?
C4B C5B C6B 120.0(4) . . ?
O5B C5B C6B 116.2(4) . . ?
O6B C6B C5B 119.4(4) . . ?
O6B C6B C1B 119.7(4) . . ?
C5B C6B C1B 120.9(4) . . ?
C3B C7B C29B 114.0(4) . . ?
C3B C7B C8B 108.5(4) . . ?
C29B C7B C8B 113.0(4) . . ?
C9B C8B C13B 117.0(4) . . ?
C9B C8B C7B 121.9(5) . . ?
C13B C8B C7B 121.0(4) . . ?
C8B C9B C10B 123.8(5) . . ?
C9B C10B C11B 116.7(4) . . ?
C9B C10B C14B 121.7(5) . . ?
C11B C10B C14B 121.5(4) . . ?
O11B C11B C12B 114.3(4) . . ?
O11B C11B C10B 124.8(4) . . ?
C12B C11B C10B 120.9(5) . . ?
O12B C12B C13B 118.4(4) . . ?
O12B C12B C11B 121.6(4) . . ?
C13B C12B C11B 120.0(5) . . ?
C12B C13B O13B 116.9(4) . . ?
C12B C13B C8B 121.7(5) . . ?
O13B C13B C8B 121.4(4) . . ?
C10B C14B C30B 111.2(4) . . ?
C10B C14B C1B 113.5(4) . 2_556 ?
C30B C14B C1B 111.6(4) . 2_556 ?
O50 C51 C52 109.3(11) . . ?
O60 C61 C62 111.8(7) . . ?
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
C1 C2 1.392(7) . ?
C1 C6 1.393(7) . ?
C1 C14 1.535(7) 2_556 ?
C2 C3 1.391(7) . ?
C3 C4 1.402(6) . ?
C3 C7 1.533(7) . ?
C4 C5 1.383(7) . ?
C4 O4 1.389(6) . ?
C5 O5 1.358(5) . ?
C5 C6 1.401(7) . ?
C6 O6 1.392(6) . ?
C7 C8 1.524(6) . ?
C7 C29 1.532(7) . ?
C8 C9 1.390(7) . ?
C8 C13 1.395(7) . ?
C9 C10 1.393(7) . ?
C10 C11 1.399(7) . ?
C10 C14 1.529(7) . ?
C11 O11 1.376(6) . ?
C11 C12 1.383(7) . ?
C12 O12 1.379(6) . ?
C12 C13 1.400(7) . ?
C13 O13 1.367(6) . ?
C14 C30 1.531(8) . ?
C14 C1 1.535(7) 2_556 ?
C1B C2B 1.393(7) . ?
C1B C6B 1.396(7) . ?
C1B C14B 1.536(7) 2_556 ?
C2B C3B 1.385(7) . ?
C3B C4B 1.395(7) . ?
C3B C7B 1.520(7) . ?
C4B C5B 1.381(7) . ?
C4B O4B 1.389(6) . ?
C5B O5B 1.381(6) . ?
C5B C6B 1.387(7) . ?
C6B O6B 1.380(6) . ?
C7B C29B 1.524(7) . ?
C7B C8B 1.529(7) . ?
C8B C9B 1.391(7) . ?
C8B C13B 1.395(7) . ?
C9B C10B 1.402(7) . ?
C10B C11B 1.403(7) . ?
C10B C14B 1.515(7) . ?
C11B O11B 1.368(6) . ?
C11B C12B 1.399(7) . ?
C12B O12B 1.369(6) . ?
C12B C13B 1.377(7) . ?
C13B O13B 1.387(6) . ?
C14B C30B 1.535(7) . ?
C14B C1B 1.536(7) 2_556 ?
O50 C51 1.422(15) . ?
C51 C52 1.591(17) . ?
O60 C61 1.376(8) . ?
C61 C62 1.447(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O11 0.84 2.03 2.841(5) 162.9 8_556
O13 H13 O5B 0.84 2.24 2.954(5) 142.6 .
O13 H13 O13B 0.84 2.55 3.176(5) 131.9 5_566
O4 H4 O60 0.84 1.81 2.621(6) 160.4 .
O11 H11 O4B 0.84 2.25 2.995(5) 147.1 5_566
O11 H11 O12B 0.84 2.47 3.102(5) 132.7 .
O6 H6 O5 0.84 2.19 2.643(5) 113.5 .
O6 H6 O13 0.84 2.26 2.974(5) 143.8 7_557
O12 H12 O4B 0.84 2.27 3.026(5) 149.8 5_566
O4B H4B O13B 0.84 1.88 2.672(5) 155.9 5_566
O4B H4B O5B 0.84 2.43 2.832(5) 110.4 .
O4B H4B O12B 0.84 2.46 3.011(5) 123.5 5_566
O13B H13B O4B 0.84 1.90 2.732(5) 169.2 .
O5B H5B O12B 0.84 2.00 2.834(5) 170.2 5_566
O12B H12B O4 0.84 1.98 2.703(5) 143.3 8_455
O12B H12B O11B 0.84 2.23 2.681(5) 114.0 .
O6B H6B O5B 0.84 2.23 2.675(5) 113.6 .
O6B H6B O6 0.84 2.27 3.065(5) 157.4 7_557
O11B H11B O6B 0.84 1.92 2.761(5) 175.0 2_556
O50 H50 O12 0.84 2.04 2.655(15) 129.5 .
O60 H60 O6 0.84 2.03 2.794(6) 151.7 7_557
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
C6 C1 C2 C3 1.9(7) . . . . ?
C14 C1 C2 C3 -175.1(4) 2_556 . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C7 174.3(5) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C7 C3 C4 C5 -176.9(4) . . . . ?
C2 C3 C4 O4 174.0(4) . . . . ?
C7 C3 C4 O4 -1.1(7) . . . . ?
O4 C4 C5 O5 6.0(7) . . . . ?
C3 C4 C5 O5 -177.9(5) . . . . ?
O4 C4 C5 C6 -173.3(4) . . . . ?
C3 C4 C5 C6 2.8(8) . . . . ?
C2 C1 C6 O6 -178.3(4) . . . . ?
C14 C1 C6 O6 -1.2(7) 2_556 . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
C14 C1 C6 C5 176.2(4) 2_556 . . . ?
O5 C5 C6 O6 -3.2(7) . . . . ?
C4 C5 C6 O6 176.1(5) . . . . ?
O5 C5 C6 C1 179.2(4) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C2 C3 C7 C8 32.3(6) . . . . ?
C4 C3 C7 C8 -152.8(4) . . . . ?
C2 C3 C7 C29 -94.9(5) . . . . ?
C4 C3 C7 C29 79.9(5) . . . . ?
C3 C7 C8 C9 -107.5(5) . . . . ?
C29 C7 C8 C9 17.5(7) . . . . ?
C3 C7 C8 C13 75.9(6) . . . . ?
C29 C7 C8 C13 -159.1(4) . . . . ?
C13 C8 C9 C10 0.7(7) . . . . ?
C7 C8 C9 C10 -175.9(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C8 C9 C10 C14 176.3(4) . . . . ?
C9 C10 C11 O11 -180.0(4) . . . . ?
C14 C10 C11 O11 2.7(7) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C14 C10 C11 C12 -177.3(4) . . . . ?
O11 C11 C12 O12 -1.6(7) . . . . ?
C10 C11 C12 O12 178.4(4) . . . . ?
O11 C11 C12 C13 -179.0(4) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C9 C8 C13 O13 -179.7(4) . . . . ?
C7 C8 C13 O13 -2.9(7) . . . . ?
C9 C8 C13 C12 0.4(7) . . . . ?
C7 C8 C13 C12 177.2(4) . . . . ?
O12 C12 C13 O13 1.4(7) . . . . ?
C11 C12 C13 O13 178.9(4) . . . . ?
O12 C12 C13 C8 -178.7(4) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
C9 C10 C14 C30 -22.3(7) . . . . ?
C11 C10 C14 C30 154.9(5) . . . . ?
C9 C10 C14 C1 102.8(5) . . . 2_556 ?
C11 C10 C14 C1 -80.0(6) . . . 2_556 ?
C6B C1B C2B C3B 0.7(7) . . . . ?
C14B C1B C2B C3B 178.1(4) 2_556 . . . ?
C1B C2B C3B C4B -1.4(7) . . . . ?
C1B C2B C3B C7B 174.6(4) . . . . ?
C2B C3B C4B C5B 0.4(7) . . . . ?
C7B C3B C4B C5B -175.7(4) . . . . ?
C2B C3B C4B O4B -178.7(4) . . . . ?
C7B C3B C4B O4B 5.2(7) . . . . ?
O4B C4B C5B O5B -2.9(7) . . . . ?
C3B C4B C5B O5B 178.1(4) . . . . ?
O4B C4B C5B C6B -179.7(4) . . . . ?
C3B C4B C5B C6B 1.3(7) . . . . ?
C4B C5B C6B O6B 178.4(4) . . . . ?
O5B C5B C6B O6B 1.3(7) . . . . ?
C4B C5B C6B C1B -2.0(7) . . . . ?
O5B C5B C6B C1B -179.0(4) . . . . ?
C2B C1B C6B O6B -179.3(4) . . . . ?
C14B C1B C6B O6B 3.2(7) 2_556 . . . ?
C2B C1B C6B C5B 1.0(7) . . . . ?
C14B C1B C6B C5B -176.4(4) 2_556 . . . ?
C2B C3B C7B C29B 41.1(6) . . . . ?
C4B C3B C7B C29B -143.0(5) . . . . ?
C2B C3B C7B C8B -85.7(6) . . . . ?
C4B C3B C7B C8B 90.2(5) . . . . ?
C3B C7B C8B C9B 83.0(6) . . . . ?
C29B C7B C8B C9B -44.4(6) . . . . ?
C3B C7B C8B C13B -94.7(5) . . . . ?
C29B C7B C8B C13B 137.9(5) . . . . ?
C13B C8B C9B C10B -1.3(7) . . . . ?
C7B C8B C9B C10B -179.2(4) . . . . ?
C8B C9B C10B C11B 1.1(7) . . . . ?
C8B C9B C10B C14B -174.7(5) . . . . ?
C9B C10B C11B O11B -178.7(5) . . . . ?
C14B C10B C11B O11B -2.9(8) . . . . ?
C9B C10B C11B C12B -0.5(7) . . . . ?
C14B C10B C11B C12B 175.3(5) . . . . ?
O11B C11B C12B O12B -0.4(7) . . . . ?
C10B C11B C12B O12B -178.9(4) . . . . ?
O11B C11B C12B C13B 178.7(4) . . . . ?
C10B C11B C12B C13B 0.2(8) . . . . ?
O12B C12B C13B O13B -0.9(7) . . . . ?
C11B C12B C13B O13B 180.0(4) . . . . ?
O12B C12B C13B C8B 178.6(4) . . . . ?
C11B C12B C13B C8B -0.5(7) . . . . ?
C9B C8B C13B C12B 1.0(7) . . . . ?
C7B C8B C13B C12B 178.9(4) . . . . ?
C9B C8B C13B O13B -179.5(4) . . . . ?
C7B C8B C13B O13B -1.6(7) . . . . ?
C9B C10B C14B C30B 36.9(6) . . . . ?
C11B C10B C14B C30B -138.7(5) . . . . ?
C9B C10B C14B C1B -89.8(6) . . . 2_556 ?
C11B C10B C14B C1B 94.6(6) . . . 2_556 ?
