#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052060.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_7052060
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
'C32 H32 O12,C32 H31.5 O12, C4 H12 N, 8(C H4 O), Cl0.5'
_chemical_formula_sum            'C76 H107.5 Cl0.5 N O32'
_chemical_formula_weight         1564.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.297(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2741(8)
_cell_length_b                   23.8114(11)
_cell_length_c                   21.7021(14)
_cell_measurement_temperature    173.0(1)
_cell_volume                     7891.0(8)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.2204
_diffrn_reflns_av_sigmaI/netI    0.2284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48118
_diffrn_reflns_theta_full        24.33
_diffrn_reflns_theta_max         24.33
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00145(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2813
_refine_ls_R_factor_gt           0.1489
_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)+(0.0062P)²+120.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3258
_reflns_number_gt                5752
_reflns_number_total             12515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609117b.txt
_cod_data_source_block           2PC1_TetraMA
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C76 H107.50 Cl0.50 N O32'
_cod_database_code               7052060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.1936(7) 0.4179(4) 0.0323(6) 0.037(3) Uani 1 1 d . . .
C2 C 0.1897(7) 0.4437(4) -0.0265(5) 0.036(3) Uani 1 1 d . . .
H2 H 0.1360 0.4601 -0.0400 0.043 Uiso 1 1 calc R . .
C3 C 0.2619(7) 0.4462(4) -0.0662(5) 0.033(3) Uani 1 1 d . . .
C4 C 0.3388(8) 0.4236(5) -0.0452(6) 0.047(3) Uani 1 1 d . . .
C5 C 0.3463(8) 0.3977(5) 0.0131(7) 0.048(4) Uani 1 1 d . . .
C6 C 0.2744(9) 0.3951(5) 0.0506(6) 0.045(3) Uani 1 1 d . . .
C7 C 0.2564(8) 0.4727(5) -0.1296(6) 0.044(3) Uani 1 1 d . . .
H7 H 0.3164 0.4866 -0.1389 0.052 Uiso 1 1 calc R . .
C8 C 0.2327(8) 0.4284(5) -0.1791(6) 0.041(3) Uani 1 1 d . . .
C9 C 0.1453(7) 0.4142(4) -0.1916(5) 0.036(3) Uani 1 1 d . . .
H9 H 0.1009 0.4314 -0.1680 0.043 Uiso 1 1 calc R . .
C10 C 0.1206(7) 0.3758(4) -0.2374(5) 0.031(3) Uani 1 1 d . . .
C11 C 0.1859(7) 0.3492(5) -0.2706(6) 0.041(3) Uani 1 1 d . . .
C12 C 0.2724(9) 0.3625(5) -0.2573(6) 0.048(4) Uani 1 1 d . . .
C13 C 0.2953(7) 0.4008(5) -0.2133(6) 0.046(4) Uani 1 1 d . . .
C14 C 0.0253(7) 0.3606(4) -0.2502(5) 0.034(3) Uani 1 1 d . . .
H14 H 0.0230 0.3434 -0.2922 0.040 Uiso 1 1 calc R . .
C15 C -0.0072(7) 0.3165(4) -0.2071(5) 0.028(3) Uani 1 1 d . . .
C16 C -0.0455(7) 0.3304(4) -0.1507(5) 0.028(3) Uani 1 1 d . . .
H16 H -0.0507 0.3690 -0.1402 0.033 Uiso 1 1 calc R . .
C17 C -0.0761(7) 0.2908(4) -0.1098(5) 0.030(3) Uani 1 1 d . . .
C18 C -0.0675(7) 0.2340(4) -0.1258(5) 0.025(3) Uani 1 1 d . . .
C19 C -0.0311(7) 0.2187(4) -0.1810(5) 0.031(3) Uani 1 1 d . . .
C20 C 0.0022(7) 0.2588(5) -0.2196(5) 0.036(3) Uani 1 1 d . . .
C21 C -0.1158(7) 0.3061(4) -0.0486(5) 0.031(3) Uani 1 1 d . . .
H21 H -0.1571 0.2752 -0.0377 0.037 Uiso 1 1 calc R . .
C22 C -0.0477(7) 0.3098(4) 0.0023(5) 0.028(3) Uani 1 1 d . . .
C23 C 0.0021(7) 0.3576(4) 0.0150(5) 0.030(3) Uani 1 1 d . . .
H23 H -0.0072 0.3898 -0.0101 0.036 Uiso 1 1 calc R . .
C24 C 0.0656(7) 0.3607(4) 0.0631(5) 0.032(3) Uani 1 1 d . . .
C25 C 0.0808(7) 0.3139(4) 0.0981(5) 0.029(3) Uani 1 1 d . . .
C26 C 0.0321(8) 0.2647(4) 0.0866(5) 0.031(3) Uani 1 1 d . . .
C27 C -0.0325(7) 0.2624(4) 0.0404(5) 0.027(3) Uani 1 1 d . . .
C28 C 0.1165(7) 0.4142(4) 0.0755(5) 0.034(3) Uani 1 1 d . . .
H28 H 0.1416 0.4113 0.1183 0.041 Uiso 1 1 calc R . .
C29 C 0.1953(8) 0.5243(5) -0.1316(6) 0.047(3) Uani 1 1 d . . .
H29A H 0.1353 0.5125 -0.1229 0.071 Uiso 1 1 calc R . .
H29B H 0.1966 0.5415 -0.1726 0.071 Uiso 1 1 calc R . .
H29C H 0.2150 0.5517 -0.1006 0.071 Uiso 1 1 calc R . .
C30 C -0.0345(8) 0.4135(4) -0.2537(5) 0.040(3) Uani 1 1 d . . .
H30A H -0.0280 0.4350 -0.2153 0.060 Uiso 1 1 calc R . .
H30B H -0.0957 0.4019 -0.2594 0.060 Uiso 1 1 calc R . .
H30C H -0.0174 0.4370 -0.2885 0.060 Uiso 1 1 calc R . .
C31 C -0.1711(8) 0.3614(4) -0.0549(5) 0.042(3) Uani 1 1 d . . .
H31A H -0.1321 0.3930 -0.0636 0.063 Uiso 1 1 calc R . .
H31B H -0.2014 0.3685 -0.0164 0.063 Uiso 1 1 calc R . .
H31C H -0.2143 0.3573 -0.0887 0.063 Uiso 1 1 calc R . .
C32 C 0.0598(8) 0.4670(4) 0.0734(6) 0.045(3) Uani 1 1 d . . .
H32A H 0.0323 0.4707 0.0324 0.067 Uiso 1 1 calc R . .
H32B H 0.0964 0.5000 0.0821 0.067 Uiso 1 1 calc R . .
H32C H 0.0144 0.4642 0.1044 0.067 Uiso 1 1 calc R . .
C33 C 0.5779(7) 0.2097(4) -0.0603(5) 0.029(3) Uani 1 1 d . . .
C34 C 0.5578(7) 0.1733(5) -0.1086(5) 0.033(3) Uani 1 1 d . . .
H34 H 0.5590 0.1341 -0.1003 0.040 Uiso 1 1 calc R . .
C35 C 0.5359(7) 0.1905(4) -0.1686(5) 0.029(3) Uani 1 1 d . . .
C36 C 0.5341(8) 0.2484(4) -0.1795(5) 0.035(2) Uani 1 1 d . . .
C37 C 0.5570(8) 0.2852(4) -0.1316(5) 0.036(3) Uani 1 1 d . . .
C38 C 0.5769(7) 0.2674(4) -0.0736(5) 0.031(3) Uani 1 1 d . . .
C39 C 0.5138(7) 0.1492(4) -0.2210(5) 0.035(3) Uani 1 1 d . . .
H39 H 0.5239 0.1696 -0.2604 0.042 Uiso 1 1 calc R . .
C40 C 0.4171(8) 0.1348(4) -0.2205(5) 0.032(3) Uani 1 1 d . . .
C41 C 0.3829(7) 0.0899(4) -0.1851(5) 0.028(3) Uani 1 1 d . . .
H41 H 0.4232 0.0674 -0.1620 0.034 Uiso 1 1 calc R . .
C42 C 0.2951(7) 0.0768(4) -0.1822(5) 0.028(3) Uani 1 1 d . . .
C43 C 0.2367(7) 0.1142(5) -0.2150(5) 0.037(3) Uani 1 1 d . . .
C44 C 0.2697(8) 0.1588(5) -0.2476(6) 0.049(4) Uani 1 1 d . . .
C45 C 0.3584(9) 0.1677(4) -0.2521(5) 0.043(3) Uani 1 1 d . . .
C46 C 0.2602(7) 0.0278(4) -0.1456(5) 0.030(3) Uani 1 1 d . . .
H46 H 0.2038 0.0163 -0.1661 0.036 Uiso 1 1 calc R . .
C47 C 0.2384(7) 0.0470(4) -0.0810(5) 0.0254(18) Uani 1 1 d . . .
C48 C 0.3021(7) 0.0479(4) -0.0325(5) 0.031(3) Uani 1 1 d . . .
H48 H 0.3601 0.0363 -0.0410 0.037 Uiso 1 1 calc R . .
C49 C 0.2833(7) 0.0650(4) 0.0263(5) 0.025(3) Uani 1 1 d . . .
C50 C 0.1999(8) 0.0838(5) 0.0376(5) 0.035(3) Uani 1 1 d . . .
C51 C 0.1363(8) 0.0844(4) -0.0072(6) 0.038(3) Uani 1 1 d . . .
C52 C 0.1566(7) 0.0662(4) -0.0669(5) 0.032(2) Uani 1 1 d . . .
C53 C 0.3531(7) 0.0648(4) 0.0786(5) 0.035(3) Uani 1 1 d . . .
H53 H 0.3216 0.0629 0.1185 0.041 Uiso 1 1 calc R . .
C54 C 0.4017(7) 0.1211(4) 0.0772(5) 0.0254(18) Uani 1 1 d . . .
C55 C 0.4769(7) 0.1301(4) 0.0435(5) 0.030(3) Uani 1 1 d . . .
H55 H 0.4985 0.0999 0.0196 0.036 Uiso 1 1 calc R . .
C56 C 0.5222(7) 0.1806(4) 0.0427(5) 0.026(3) Uani 1 1 d . . .
C57 C 0.4863(8) 0.2253(4) 0.0779(5) 0.035(2) Uani 1 1 d . . .
C58 C 0.4131(6) 0.2175(4) 0.1132(5) 0.030(3) Uani 1 1 d . . .
C59 C 0.3718(7) 0.1654(4) 0.1128(5) 0.032(2) Uani 1 1 d . . .
C60 C 0.6024(7) 0.1899(4) 0.0046(5) 0.033(3) Uani 1 1 d . . .
H60 H 0.6359 0.2213 0.0246 0.039 Uiso 1 1 calc R . .
C61 C 0.5723(7) 0.0978(5) -0.2214(6) 0.042(3) Uani 1 1 d . . .
H61A H 0.6338 0.1096 -0.2214 0.063 Uiso 1 1 calc R . .
H61B H 0.5593 0.0755 -0.2584 0.063 Uiso 1 1 calc R . .
H61C H 0.5618 0.0750 -0.1847 0.063 Uiso 1 1 calc R . .
C62 C 0.3197(7) -0.0226(4) -0.1465(5) 0.037(3) Uani 1 1 d . . .
H62A H 0.3326 -0.0322 -0.1892 0.056 Uiso 1 1 calc R . .
H62B H 0.2908 -0.0544 -0.1268 0.056 Uiso 1 1 calc R . .
H62C H 0.3744 -0.0139 -0.1240 0.056 Uiso 1 1 calc R . .
C63 C 0.4143(7) 0.0139(4) 0.0762(5) 0.034(3) Uani 1 1 d . . .
H63A H 0.4416 0.0122 0.0358 0.051 Uiso 1 1 calc R . .
H63B H 0.3805 -0.0205 0.0828 0.051 Uiso 1 1 calc R . .
H63C H 0.4599 0.0173 0.1085 0.051 Uiso 1 1 calc R . .
C64 C 0.6642(7) 0.1384(4) 0.0049(6) 0.042(3) Uani 1 1 d . . .
H64A H 0.6818 0.1292 0.0474 0.063 Uiso 1 1 calc R . .
H64B H 0.7164 0.1471 -0.0188 0.063 Uiso 1 1 calc R . .
H64C H 0.6337 0.1062 -0.0138 0.063 Uiso 1 1 calc R . .
O4 O 0.4129(6) 0.4239(4) -0.0818(5) 0.066(3) Uani 1 1 d . . .
H4 H 0.4555 0.4375 -0.0616 0.099 Uiso 1 1 calc R . .
O5 O 0.4254(6) 0.3739(5) 0.0288(5) 0.074(3) Uani 1 1 d . . .
H5 H 0.4374 0.3807 0.0661 0.111 Uiso 1 1 calc R . .
O6 O 0.2912(5) 0.3697(3) 0.1074(4) 0.056(3) Uani 1 1 d . . .
H6 H 0.2518 0.3461 0.1145 0.084 Uiso 1 1 calc R . .
O11 O 0.1633(6) 0.3129(4) -0.3165(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.2083 0.3030 -0.3352 0.076 Uiso 1 1 calc R . .
O12 O 0.3350(6) 0.3345(4) -0.2921(5) 0.069(3) Uani 1 1 d . . .
H12 H 0.3851 0.3401 -0.2765 0.103 Uiso 1 1 calc R . .
O13 O 0.3836(6) 0.4106(4) -0.2066(5) 0.070(3) Uani 1 1 d . . .
H13 H 0.3935 0.4281 -0.1736 0.105 Uiso 1 1 calc R . .
O18 O -0.0983(5) 0.1929(3) -0.0869(4) 0.037(2) Uani 1 1 d . . .
H18 H -0.0869 0.1611 -0.1015 0.055 Uiso 1 1 calc R . .
O19 O -0.0269(6) 0.1624(3) -0.1938(4) 0.046(2) Uani 1 1 d . . .
H19 H -0.0146 0.1579 -0.2310 0.069 Uiso 1 1 calc R . .
O20 O 0.0421(5) 0.2385(3) -0.2726(4) 0.042(2) Uani 1 1 d . . .
H20 H 0.0661 0.2652 -0.2911 0.064 Uiso 1 1 calc R . .
O25 O 0.1441(5) 0.3154(3) 0.1430(4) 0.042(2) Uani 1 1 d . . .
H25 H 0.1439 0.2850 0.1628 0.063 Uiso 1 1 calc R . .
O26 O 0.0521(5) 0.2200(3) 0.1255(4) 0.040(2) Uani 1 1 d . . .
H26 H 0.0161 0.1939 0.1191 0.060 Uiso 1 1 calc R . .
O27 O -0.0784(5) 0.2128(3) 0.0360(4) 0.036(2) Uani 1 1 d . . .
H27 H -0.0703 0.1981 0.0015 0.054 Uiso 1 1 calc R . .
O36 O 0.5145(7) 0.2723(3) -0.2365(4) 0.060(3) Uani 1 1 d D . .
H36 H 0.5548 0.2945 -0.2460 0.089 Uiso 1 1 calc RD . .
O37 O 0.5556(7) 0.3433(3) -0.1419(4) 0.059(3) Uani 1 1 d D . .
H37 H 0.5773 0.3503 -0.1762 0.089 Uiso 1 1 calc RD . .
O38 O 0.5985(5) 0.3040(3) -0.0275(3) 0.041(2) Uani 1 1 d . . .
H38 H 0.6062 0.3361 -0.0424 0.061 Uiso 1 1 calc R . .
O43 O 0.1476(5) 0.1083(4) -0.2169(4) 0.056(3) Uani 1 1 d . . .
H43 H 0.1311 0.0942 -0.1836 0.085 Uiso 0.50 1 calc PR . .
O44 O 0.2121(6) 0.1951(5) -0.2776(5) 0.080(4) Uani 1 1 d . . .
H44 H 0.2337 0.2275 -0.2780 0.120 Uiso 1 1 calc R . .
O45 O 0.3861(6) 0.2120(4) -0.2889(4) 0.055(2) Uani 1 1 d . . .
H45 H 0.4237 0.2311 -0.2694 0.082 Uiso 1 1 calc R . .
O50 O 0.1691(5) 0.1004(4) 0.0951(4) 0.052(2) Uani 1 1 d . . .
H50 H 0.1941 0.1302 0.1061 0.078 Uiso 1 1 calc R . .
O51 O 0.0498(5) 0.1015(4) 0.0006(4) 0.056(3) Uani 1 1 d . . .
H51 H 0.0485 0.1275 0.0268 0.084 Uiso 1 1 calc R . .
O52 O 0.0920(5) 0.0656(3) -0.1131(3) 0.043(2) Uani 1 1 d . . .
H52 H 0.0429 0.0707 -0.0974 0.065 Uiso 1 1 calc R . .
O57 O 0.5246(5) 0.2780(3) 0.0814(3) 0.038(2) Uani 1 1 d . . .
H57 H 0.5360 0.2892 0.0458 0.057 Uiso 1 1 calc R . .
O58 O 0.3787(5) 0.2599(3) 0.1482(4) 0.038(2) Uani 1 1 d . . .
H58 H 0.4161 0.2855 0.1530 0.056 Uiso 1 1 calc R . .
O59 O 0.3004(5) 0.1576(3) 0.1488(4) 0.043(2) Uani 1 1 d . . .
H59 H 0.3000 0.1823 0.1765 0.065 Uiso 1 1 calc R . .
N1 N 0.2486(7) 0.2447(4) -0.0741(5) 0.045(3) Uani 1 1 d . . .
C70 C 0.2937(17) 0.2859(7) -0.1098(11) 0.173(12) Uani 1 1 d . . .
H70A H 0.3060 0.2704 -0.1506 0.260 Uiso 1 1 calc R . .
H70B H 0.3489 0.2960 -0.0888 0.260 Uiso 1 1 calc R . .
H70C H 0.2570 0.3195 -0.1146 0.260 Uiso 1 1 calc R . .
C71 C 0.2407(16) 0.2589(10) -0.0085(9) 0.153(10) Uani 1 1 d . . .
H71A H 0.2044 0.2307 0.0116 0.229 Uiso 1 1 calc R . .
H71B H 0.2135 0.2959 -0.0047 0.229 Uiso 1 1 calc R . .
H71C H 0.2990 0.2595 0.0112 0.229 Uiso 1 1 calc R . .
C72 C 0.1713(13) 0.2189(10) -0.1010(11) 0.148(9) Uani 1 1 d . . .
H72A H 0.1343 0.2479 -0.1202 0.222 Uiso 1 1 calc R . .
H72B H 0.1387 0.1998 -0.0688 0.222 Uiso 1 1 calc R . .
H72C H 0.1885 0.1916 -0.1322 0.222 Uiso 1 1 calc R . .
C73 C 0.3146(13) 0.1954(7) -0.0734(9) 0.124(8) Uani 1 1 d . . .
H73A H 0.3122 0.1762 -0.1133 0.185 Uiso 1 1 calc R . .
H73B H 0.2995 0.1688 -0.0408 0.185 Uiso 1 1 calc R . .
H73C H 0.3739 0.2099 -0.0656 0.185 Uiso 1 1 calc R . .
O100 O 0.6278(4) 0.3975(2) -0.2592(2) 0.0694(17) Uani 0.50 1 d P A 1
H100 H 0.6581 0.4198 -0.2376 0.104 Uiso 0.50 1 calc PR A 1
C100 C 0.5361(11) 0.4196(7) -0.2660(8) 0.010(4) Uiso 0.50 1 d P A 1
H10A H 0.5142 0.4297 -0.2254 0.015 Uiso 0.50 1 calc PR A 1
H10B H 0.4983 0.3907 -0.2846 0.015 Uiso 0.50 1 calc PR A 1
H10C H 0.5358 0.4529 -0.2925 0.015 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.6278(4) 0.3975(2) -0.2592(2) 0.0694(17) Uani 0.50 1 d P B 2
O82 O 0.6497(11) 0.4633(9) -0.1379(8) 0.114(6) Uani 0.75 1 d P . .
H82 H 0.6350 0.4531 -0.1737 0.171 Uiso 0.75 1 calc PR . .
C82 C 0.7307(15) 0.4801(8) -0.1372(9) 0.080(7) Uani 0.75 1 d P . .
H82A H 0.7333 0.5190 -0.1517 0.120 Uiso 0.75 1 calc PR . .
H82B H 0.7649 0.4561 -0.1644 0.120 Uiso 0.75 1 calc PR . .
H82C H 0.7550 0.4778 -0.0951 0.120 Uiso 0.75 1 calc PR . .
O75 O 0.5801(6) 0.4149(3) -0.0410(5) 0.063(3) Uani 1 1 d . . .
H75 H 0.6008 0.4300 -0.0724 0.094 Uiso 1 1 calc R . .
C75 C 0.6123(12) 0.4409(9) 0.0102(10) 0.129(9) Uani 1 1 d . . .
H75A H 0.5770 0.4743 0.0186 0.194 Uiso 1 1 calc R . .
H75B H 0.6731 0.4521 0.0036 0.194 Uiso 1 1 calc R . .
H75C H 0.6101 0.4151 0.0453 0.194 Uiso 1 1 calc R . .
O76 O 0.2038(5) 0.2297(3) 0.2140(3) 0.0343(19) Uiso 1 1 d . . .
H76 H 0.1801 0.1985 0.2210 0.051 Uiso 1 1 calc R . .
C76 C 0.2474(10) 0.2487(6) 0.2677(7) 0.074(4) Uiso 1 1 d . . .
H76A H 0.2952 0.2739 0.2565 0.110 Uiso 1 1 calc R . .
H76B H 0.2714 0.2165 0.2906 0.110 Uiso 1 1 calc R . .
H76C H 0.2061 0.2689 0.2935 0.110 Uiso 1 1 calc R . .
O77 O 0.2840(5) 0.2550(3) -0.3842(4) 0.047(2) Uani 1 1 d . . .
H77 H 0.3377 0.2536 -0.3751 0.070 Uiso 1 1 calc R . .
C77 C 0.2575(8) 0.2034(5) -0.4140(6) 0.052(4) Uani 1 1 d . . .
H77A H 0.3006 0.1740 -0.4044 0.079 Uiso 1 1 calc R . .
H77B H 0.2538 0.2091 -0.4587 0.079 Uiso 1 1 calc R . .
H77C H 0.2001 0.1920 -0.3991 0.079 Uiso 1 1 calc R . .
O78 O -0.0410(8) 0.1241(5) -0.3195(6) 0.072(4) Uiso 0.75 1 d P . .
H78 H -0.0261 0.1522 -0.2985 0.109 Uiso 0.40 1 calc PR C 1
H78B H -0.0021 0.1449 -0.3038 0.109 Uiso 0.35 1 calc PR C 2
C78 C 0.040(3) 0.0930(18) -0.340(2) 0.084(13) Uiso 0.40 1 d P D 1
H78C H 0.0850 0.1202 -0.3508 0.126 Uiso 0.40 1 calc PR D 1
H78D H 0.0251 0.0694 -0.3753 0.126 Uiso 0.40 1 calc PR D 1
H78E H 0.0619 0.0694 -0.3057 0.126 Uiso 0.40 1 calc PR D 1
C78B C -0.011(3) 0.0775(17) -0.328(2) 0.060(11) Uiso 0.35 1 d P D 2
H78F H 0.0490 0.0811 -0.3435 0.091 Uiso 0.35 1 calc PR D 2
H78G H -0.0472 0.0577 -0.3591 0.091 Uiso 0.35 1 calc PR D 2
H78H H -0.0095 0.0563 -0.2897 0.091 Uiso 0.35 1 calc PR D 2
O79 O -0.0821(6) 0.0809(4) -0.1006(4) 0.062(3) Uiso 1 1 d . . .
H79 H -0.1154 0.0750 -0.1313 0.093 Uiso 0.75 1 calc PR E 1
H79G H -0.0852 0.0931 -0.1369 0.093 Uiso 0.25 1 calc PR E 2
C79 C -0.1235(13) 0.0574(9) -0.0434(10) 0.076(6) Uiso 0.75 1 d P F 1
H79A H -0.1784 0.0384 -0.0548 0.113 Uiso 0.75 1 calc PR F 1
H79B H -0.1354 0.0881 -0.0147 0.113 Uiso 0.75 1 calc PR F 1
H79C H -0.0833 0.0304 -0.0236 0.113 Uiso 0.75 1 calc PR F 1
C79B C -0.147(3) 0.0441(17) -0.092(2) 0.028(10) Uiso 0.25 1 d P F 2
H79D H -0.1238 0.0113 -0.0698 0.041 Uiso 0.25 1 calc PR F 2
H79E H -0.1713 0.0323 -0.1321 0.041 Uiso 0.25 1 calc PR F 2
H79F H -0.1927 0.0618 -0.0679 0.041 Uiso 0.25 1 calc PR F 2
O80 O -0.0624(17) 0.0672(12) 0.1344(13) 0.080(8) Uiso 0.40 1 d P G 1
H80 H -0.0875 0.0566 0.1664 0.119 Uiso 0.40 1 calc PR G 1
C80 C -0.1144(19) 0.0888(12) 0.1005(14) 0.039(7) Uiso 0.40 1 d P G 1
H80A H -0.1331 0.1246 0.1180 0.059 Uiso 0.40 1 calc PR G 1
H80B H -0.1652 0.0640 0.0949 0.059 Uiso 0.40 1 calc PR G 1
H80C H -0.0876 0.0954 0.0605 0.059 Uiso 0.40 1 calc PR G 1
O80B O -0.0170(8) 0.1112(5) 0.1115(6) 0.038(3) Uiso 0.60 1 d P H 2
H80D H 0.0228 0.0882 0.1035 0.057 Uiso 0.60 1 calc PR H 2
C80B C -0.0145(15) 0.1200(9) 0.1530(11) 0.056(6) Uiso 0.60 1 d P H 2
H80E H 0.0455 0.1147 0.1689 0.084 Uiso 0.60 1 calc PR H 2
H80F H -0.0543 0.0953 0.1752 0.084 Uiso 0.60 1 calc PR H 2
H80G H -0.0320 0.1592 0.1587 0.084 Uiso 0.60 1 calc PR H 2
C81 C -0.223(2) 0.0394(13) -0.2154(14) 0.219(14) Uiso 1 1 d . . .
H81A H -0.2517 0.0620 -0.1839 0.328 Uiso 0.60 1 calc PR I 1
H81B H -0.2602 0.0072 -0.2262 0.328 Uiso 0.60 1 calc PR I 1
H81C H -0.2140 0.0624 -0.2521 0.328 Uiso 0.60 1 calc PR I 1
H81D H -0.2244 0.0680 -0.1829 0.328 Uiso 0.40 1 calc PR I 2
H81E H -0.2280 0.0020 -0.1969 0.328 Uiso 0.40 1 calc PR I 2
H81F H -0.2721 0.0455 -0.2445 0.328 Uiso 0.40 1 calc PR I 2
O81 O -0.1372(14) 0.0192(10) -0.1909(11) 0.111(7) Uiso 0.60 1 d P J 1
H81 H -0.1451 -0.0012 -0.1600 0.167 Uiso 0.60 1 calc PR J 1
O81B O -0.1361(15) 0.0438(10) -0.2497(11) 0.059(6) Uiso 0.40 1 d P J 2
H81G H -0.0940 0.0385 -0.2247 0.089 Uiso 0.40 1 calc PR J 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C6 C1 C2 116.3(10) . . ?
C6 C1 C28 119.4(11) . . ?
C2 C1 C28 124.2(10) . . ?
C1 C2 C3 123.3(11) . . ?
C4 C3 C2 117.2(11) . . ?
C4 C3 C7 119.9(10) . . ?
C2 C3 C7 122.9(10) . . ?
C3 C4 O4 120.8(11) . . ?
C3 C4 C5 121.7(11) . . ?
O4 C4 C5 117.5(11) . . ?
O5 C5 C6 122.8(12) . . ?
O5 C5 C4 117.2(11) . . ?
C6 C5 C4 119.9(12) . . ?
C5 C6 O6 114.1(11) . . ?
C5 C6 C1 121.5(11) . . ?
O6 C6 C1 124.4(11) . . ?
C3 C7 C8 110.7(9) . . ?
C3 C7 C29 112.3(10) . . ?
C8 C7 C29 113.2(10) . . ?
C13 C8 C9 116.6(12) . . ?
C13 C8 C7 122.8(11) . . ?
C9 C8 C7 120.6(10) . . ?
C8 C9 C10 122.5(10) . . ?
C11 C10 C9 118.7(11) . . ?
C11 C10 C14 119.4(10) . . ?
C9 C10 C14 121.8(9) . . ?
O11 C11 C12 121.7(10) . . ?
O11 C11 C10 119.6(11) . . ?
C12 C11 C10 118.7(12) . . ?
C13 C12 C11 122.0(11) . . ?
C13 C12 O12 121.9(12) . . ?
C11 C12 O12 116.1(12) . . ?
C12 C13 O13 115.2(11) . . ?
C12 C13 C8 121.5(11) . . ?
O13 C13 C8 123.3(13) . . ?
C15 C14 C10 112.5(9) . . ?
C15 C14 C30 113.3(8) . . ?
C10 C14 C30 112.0(9) . . ?
C20 C15 C16 116.3(9) . . ?
C20 C15 C14 121.7(9) . . ?
C16 C15 C14 121.9(9) . . ?
C17 C16 C15 123.4(9) . . ?
C16 C17 C18 117.6(9) . . ?
C16 C17 C21 123.0(9) . . ?
C18 C17 C21 119.4(9) . . ?
C19 C18 O18 119.5(8) . . ?
C19 C18 C17 120.8(9) . . ?
O18 C18 C17 119.7(9) . . ?
O19 C19 C20 122.4(9) . . ?
O19 C19 C18 117.2(9) . . ?
C20 C19 C18 120.4(9) . . ?
C19 C20 O20 115.8(9) . . ?
C19 C20 C15 121.3(9) . . ?
O20 C20 C15 122.9(10) . . ?
C22 C21 C17 111.9(9) . . ?
C22 C21 C31 112.2(9) . . ?
C17 C21 C31 110.6(9) . . ?
C23 C22 C27 117.1(10) . . ?
C23 C22 C21 124.0(10) . . ?
C27 C22 C21 119.0(9) . . ?
C22 C23 C24 123.5(10) . . ?
C25 C24 C23 118.3(10) . . ?
C25 C24 C28 120.6(11) . . ?
C23 C24 C28 121.1(10) . . ?
O25 C25 C24 119.1(10) . . ?
O25 C25 C26 121.0(9) . . ?
C24 C25 C26 119.9(11) . . ?
O26 C26 C27 123.3(9) . . ?
O26 C26 C25 115.0(10) . . ?
C27 C26 C25 121.6(9) . . ?
O27 C27 C26 115.8(9) . . ?
O27 C27 C22 124.6(11) . . ?
C26 C27 C22 119.6(10) . . ?
C24 C28 C1 109.9(9) . . ?
C24 C28 C32 113.5(9) . . ?
C1 C28 C32 112.3(9) . . ?
C34 C33 C38 117.0(10) . . ?
C34 C33 C60 123.4(9) . . ?
C38 C33 C60 119.6(10) . . ?
C33 C34 C35 124.4(10) . . ?
C34 C35 C36 116.7(10) . . ?
C34 C35 C39 123.1(9) . . ?
C36 C35 C39 120.1(10) . . ?
O36 C36 C37 116.8(9) . . ?
O36 C36 C35 124.0(10) . . ?
C37 C36 C35 119.2(10) . . ?
C38 C37 C36 122.8(10) . . ?
C38 C37 O37 117.3(10) . . ?
C36 C37 O37 119.8(10) . . ?
C37 C38 O38 121.9(9) . . ?
C37 C38 C33 119.8(10) . . ?
O38 C38 C33 118.3(10) . . ?
C61 C39 C40 113.1(9) . . ?
C61 C39 C35 113.7(10) . . ?
C40 C39 C35 109.7(8) . . ?
C45 C40 C41 117.3(10) . . ?
C45 C40 C39 119.7(10) . . ?
C41 C40 C39 122.9(10) . . ?
C42 C41 C40 124.3(10) . . ?
C41 C42 C43 115.5(9) . . ?
C41 C42 C46 123.5(10) . . ?
C43 C42 C46 121.0(9) . . ?
O43 C43 C44 116.0(11) . . ?
O43 C43 C42 123.8(10) . . ?
C44 C43 C42 120.1(10) . . ?
C45 C44 C43 121.8(11) . . ?
C45 C44 O44 119.1(10) . . ?
C43 C44 O44 119.1(11) . . ?
C40 C45 C44 120.8(10) . . ?
C40 C45 O45 121.2(12) . . ?
C44 C45 O45 118.0(11) . . ?
C62 C46 C42 112.8(8) . . ?
C62 C46 C47 113.3(9) . . ?
C42 C46 C47 109.9(8) . . ?
C52 C47 C48 116.2(10) . . ?
C52 C47 C46 121.8(10) . . ?
C48 C47 C46 122.0(9) . . ?
C49 C48 C47 122.7(10) . . ?
C48 C49 C50 118.3(10) . . ?
C48 C49 C53 121.9(10) . . ?
C50 C49 C53 119.9(10) . . ?
C51 C50 C49 121.7(10) . . ?
C51 C50 O50 112.7(10) . . ?
C49 C50 O50 125.5(11) . . ?
C50 C51 O51 125.4(10) . . ?
C50 C51 C52 119.1(10) . . ?
O51 C51 C52 115.5(12) . . ?
C47 C52 O52 118.1(10) . . ?
C47 C52 C51 122.0(11) . . ?
O52 C52 C51 119.9(10) . . ?
C54 C53 C63 113.3(9) . . ?
C54 C53 C49 108.1(8) . . ?
C63 C53 C49 112.9(9) . . ?
C59 C54 C55 117.4(9) . . ?
C59 C54 C53 119.1(9) . . ?
C55 C54 C53 123.5(9) . . ?
C56 C55 C54 123.9(9) . . ?
C55 C56 C57 116.3(9) . . ?
C55 C56 C60 123.0(9) . . ?
C57 C56 C60 120.6(9) . . ?
C58 C57 O57 115.8(9) . . ?
C58 C57 C56 121.5(9) . . ?
O57 C57 C56 122.6(9) . . ?
O58 C58 C57 122.2(9) . . ?
O58 C58 C59 118.7(9) . . ?
C57 C58 C59 119.2(9) . . ?
O59 C59 C54 119.4(9) . . ?
O59 C59 C58 118.9(9) . . ?
C54 C59 C58 121.7(9) . . ?
C56 C60 C33 111.6(9) . . ?
C56 C60 C64 112.5(8) . . ?
C33 C60 C64 112.7(9) . . ?
C70 N1 C72 118.0(17) . . ?
C70 N1 C71 114.6(15) . . ?
C72 N1 C71 113.9(15) . . ?
C70 N1 C73 101.8(13) . . ?
C72 N1 C73 102.0(14) . . ?
C71 N1 C73 103.5(14) . . ?
C78B O78 C78 36(2) . . ?
C79B O79 C79 47.1(19) . . ?
O81 C81 O81B 55.3(15) . . ?
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 C6 1.398(16) . ?
C1 C2 1.414(15) . ?
C1 C28 1.525(15) . ?
C2 C3 1.416(14) . ?
C3 C4 1.361(16) . ?
C3 C7 1.516(16) . ?
C4 O4 1.398(14) . ?
C4 C5 1.409(17) . ?
C5 O5 1.371(14) . ?
C5 C6 1.383(16) . ?
C6 O6 1.393(14) . ?
C7 C8 1.542(17) . ?
C7 C29 1.542(15) . ?
C8 C13 1.391(16) . ?
C8 C9 1.397(15) . ?
C9 C10 1.398(15) . ?
C10 C11 1.395(14) . ?
C10 C14 1.520(15) . ?
C11 O11 1.358(14) . ?
C11 C12 1.382(17) . ?
C12 C13 1.361(18) . ?
C12 O12 1.401(13) . ?
C13 O13 1.372(13) . ?
C14 C15 1.498(14) . ?
C14 C30 1.558(14) . ?
C15 C20 1.408(14) . ?
C15 C16 1.408(14) . ?
C16 C17 1.384(13) . ?
C17 C18 1.403(13) . ?
C17 C21 1.517(13) . ?
C18 C19 1.380(14) . ?
C18 O18 1.383(11) . ?
C19 O19 1.370(11) . ?
C19 C20 1.376(14) . ?
C20 O20 1.400(12) . ?
C21 C22 1.504(15) . ?
C21 C31 1.568(14) . ?
C22 C23 1.393(14) . ?
C22 C27 1.414(14) . ?
C23 C24 1.411(15) . ?
C24 C25 1.367(14) . ?
C24 C28 1.513(14) . ?
C25 O25 1.357(13) . ?
C25 C26 1.405(15) . ?
C26 O26 1.389(12) . ?
C26 C27 1.393(15) . ?
C27 O27 1.377(12) . ?
C28 C32 1.526(14) . ?
C33 C34 1.389(14) . ?
C33 C38 1.405(14) . ?
C33 C60 1.522(15) . ?
C34 C35 1.398(15) . ?
C35 C36 1.400(14) . ?
C35 C39 1.535(14) . ?
C36 O36 1.388(13) . ?
C36 C37 1.398(15) . ?
C37 C38 1.356(15) . ?
C37 O37 1.401(12) . ?
C38 O38 1.362(12) . ?
C39 C61 1.516(14) . ?
C39 C40 1.517(15) . ?
C40 C45 1.365(16) . ?
C40 C41 1.423(13) . ?
C41 C42 1.380(14) . ?
C42 C43 1.437(15) . ?
C42 C46 1.514(14) . ?
C43 O43 1.368(13) . ?
C43 C44 1.378(15) . ?
C44 C45 1.376(17) . ?
C44 O44 1.386(14) . ?
C45 O45 1.395(12) . ?
C46 C62 1.506(14) . ?
C46 C47 1.518(14) . ?
C47 C52 1.371(14) . ?
C47 C48 1.417(15) . ?
C48 C49 1.377(14) . ?
C49 C50 1.378(14) . ?
C49 C53 1.539(15) . ?
C50 C51 1.358(16) . ?
C50 O50 1.400(12) . ?
C51 O51 1.396(13) . ?
C51 C52 1.409(15) . ?
C52 O52 1.391(13) . ?
C53 C54 1.532(13) . ?
C53 C63 1.533(14) . ?
C54 C59 1.391(13) . ?
C54 C55 1.393(13) . ?
C55 C56 1.386(14) . ?
C56 C57 1.426(14) . ?
C56 C60 1.511(13) . ?
C57 C58 1.383(14) . ?
C57 O57 1.387(12) . ?
C58 O58 1.374(11) . ?
C58 C59 1.393(14) . ?
C59 O59 1.367(12) . ?
C60 C64 1.549(14) . ?
N1 C70 1.437(18) . ?
N1 C72 1.44(2) . ?
N1 C71 1.47(2) . ?
N1 C73 1.547(17) . ?
O100 C100 1.501(17) . ?
O82 C82 1.30(2) . ?
O75 C75 1.355(17) . ?
O76 C76 1.403(15) . ?
O77 C77 1.443(14) . ?
O78 C78B 1.22(4) . ?
O78 C78 1.51(4) . ?
O79 C79B 1.34(4) . ?
O79 C79 1.51(2) . ?
O80 C80 1.19(3) . ?
O80B C80B 0.92(2) . ?
C81 O81 1.48(3) . ?
C81 O81B 1.54(3) . ?
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
O4 H4 O75 0.84 2.02 2.692(14) 136.6 .
O5 H5 O78 0.84 2.50 3.320(17) 165.4 4_666
O6 H6 O25 0.84 1.92 2.720(11) 159.8 .
O11 H11 O77 0.84 1.96 2.753(10) 157.8 .
O11 H11 O12 0.84 2.26 2.714(13) 114.3 .
O12 H12 O13 0.84 2.26 2.686(14) 111.5 .
O13 H13 O4 0.84 2.01 2.754(15) 147.4 .
O18 H18 O79 0.84 1.91 2.695(11) 154.9 .
O18 H18 O19 0.84 2.22 2.685(10) 114.7 .
O19 H19 O78 0.84 2.11 2.880(16) 151.6 .
O19 H19 O20 0.84 2.30 2.720(10) 111.4 .
O20 H20 O11 0.84 1.96 2.746(11) 156.2 .
O25 H25 O76 0.84 1.94 2.703(10) 150.5 .
O25 H25 O26 0.84 2.23 2.693(10) 114.9 .
O26 H26 O80B 0.84 2.04 2.810(15) 152.7 .
O26 H26 O27 0.84 2.33 2.757(11) 112.2 .
O27 H27 O18 0.84 1.96 2.721(11) 150.2 .
O36 H36 Cl1 0.84 2.71 3.487(9) 154.1 .
O36 H36 O76 0.84 2.52 3.107(12) 127.8 4_665
O37 H37 O100 0.84 2.27 3.080(9) 161.9 .
O37 H37 Cl1 0.84 2.27 3.080(9) 161.9 .
O38 H38 O75 0.84 1.92 2.670(11) 148.5 .
O38 H38 O37 0.84 2.28 2.719(12) 112.6 .
O43 H43 O52 0.84 1.79 2.629(10) 177.8 .
O44 H44 O11 0.84 2.44 3.017(13) 126.9 .
O44 H44 O77 0.84 2.53 2.951(12) 112.0 .
O45 H45 O36 0.84 1.83 2.664(13) 172.0 .
O50 H50 O59 0.84 1.96 2.671(12) 141.5 .
O51 H51 O80B 0.84 2.15 2.644(15) 117.6 .
O52 H52 O79 0.84 1.92 2.704(12) 154.0 .
O52 H52 O51 0.84 2.25 2.704(11) 113.9 .
O57 H57 O38 0.84 1.91 2.713(10) 160.9 .
O58 H58 O57 0.84 2.30 2.721(10) 111.0 .
O58 H58 O78 0.84 2.33 3.097(15) 152.9 4_666
O58 H58 O20 0.84 2.55 2.998(12) 114.7 4_666
O59 H59 O76 0.84 2.04 2.687(10) 133.7 .
O59 H59 O58 0.84 2.30 2.713(10) 111.0 .
O100 H100 O82 0.84 2.40 3.074(17) 137.2 .
O82 H82 O100 0.84 2.28 3.074(17) 158.0 .
O82 H82 Cl1 0.84 2.28 3.074(17) 158.0 .
O75 H75 O82 0.84 1.80 2.642(19) 177.3 .
O76 H76 O100 0.84 2.46 3.299(9) 173.3 4_566
O76 H76 Cl1 0.84 2.46 3.299(9) 173.3 4_566
O77 H77 O45 0.84 2.23 2.759(13) 121.2 .
O78 H78 O19 0.84 2.28 2.880(16) 128.2 .
O78 H78 O20 0.84 2.37 3.165(15) 159.2 .
O79 H79 O81 0.84 1.88 2.57(3) 139.3 .
O79 H79G O19 0.84 2.26 2.942(12) 138.9 .
O80B H80D O50 0.84 2.26 2.884(15) 130.8 .
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 0.9(16) . . . . ?
C28 C1 C2 C3 -179.3(10) . . . . ?
C1 C2 C3 C4 -1.6(17) . . . . ?
C1 C2 C3 C7 178.6(10) . . . . ?
C2 C3 C4 O4 179.5(11) . . . . ?
C7 C3 C4 O4 -0.8(18) . . . . ?
C2 C3 C4 C5 1.2(18) . . . . ?
C7 C3 C4 C5 -179.0(11) . . . . ?
C3 C4 C5 O5 177.1(12) . . . . ?
O4 C4 C5 O5 -1.2(18) . . . . ?
C3 C4 C5 C6 -0.3(19) . . . . ?
O4 C4 C5 C6 -178.6(11) . . . . ?
O5 C5 C6 O6 4.3(18) . . . . ?
C4 C5 C6 O6 -178.5(11) . . . . ?
O5 C5 C6 C1 -177.6(12) . . . . ?
C4 C5 C6 C1 -0.4(19) . . . . ?
C2 C1 C6 C5 0.1(17) . . . . ?
C28 C1 C6 C5 -179.7(11) . . . . ?
C2 C1 C6 O6 178.0(10) . . . . ?
C28 C1 C6 O6 -1.7(17) . . . . ?
C4 C3 C7 C8 88.1(13) . . . . ?
C2 C3 C7 C8 -92.1(12) . . . . ?
C4 C3 C7 C29 -144.4(11) . . . . ?
C2 C3 C7 C29 35.4(16) . . . . ?
C3 C7 C8 C13 -95.3(13) . . . . ?
C29 C7 C8 C13 137.7(11) . . . . ?
C3 C7 C8 C9 85.0(13) . . . . ?
C29 C7 C8 C9 -42.1(14) . . . . ?
C13 C8 C9 C10 -2.1(16) . . . . ?
C7 C8 C9 C10 177.7(10) . . . . ?
C8 C9 C10 C11 2.1(16) . . . . ?
C8 C9 C10 C14 179.6(10) . . . . ?
C9 C10 C11 O11 -178.2(10) . . . . ?
C14 C10 C11 O11 4.2(15) . . . . ?
C9 C10 C11 C12 -0.8(16) . . . . ?
C14 C10 C11 C12 -178.4(10) . . . . ?
O11 C11 C12 C13 176.9(11) . . . . ?
C10 C11 C12 C13 -0.5(18) . . . . ?
O11 C11 C12 O12 -2.6(17) . . . . ?
C10 C11 C12 O12 -180.0(10) . . . . ?
C11 C12 C13 O13 -178.3(11) . . . . ?
O12 C12 C13 O13 1.2(18) . . . . ?
C11 C12 C13 C8 0.5(19) . . . . ?
O12 C12 C13 C8 180.0(11) . . . . ?
C9 C8 C13 C12 0.8(17) . . . . ?
C7 C8 C13 C12 -179.0(11) . . . . ?
C9 C8 C13 O13 179.4(11) . . . . ?
C7 C8 C13 O13 -0.3(18) . . . . ?
C11 C10 C14 C15 94.8(12) . . . . ?
C9 C10 C14 C15 -82.7(12) . . . . ?
C11 C10 C14 C30 -136.2(10) . . . . ?
C9 C10 C14 C30 46.2(14) . . . . ?
C10 C14 C15 C20 -87.5(13) . . . . ?
C30 C14 C15 C20 144.3(11) . . . . ?
C10 C14 C15 C16 89.9(12) . . . . ?
C30 C14 C15 C16 -38.3(15) . . . . ?
C20 C15 C16 C17 -2.4(17) . . . . ?
C14 C15 C16 C17 -179.9(11) . . . . ?
C15 C16 C17 C18 0.3(17) . . . . ?
C15 C16 C17 C21 178.9(11) . . . . ?
C16 C17 C18 C19 -0.9(17) . . . . ?
C21 C17 C18 C19 -179.6(11) . . . . ?
C16 C17 C18 O18 -179.0(10) . . . . ?
C21 C17 C18 O18 2.3(16) . . . . ?
O18 C18 C19 O19 -0.6(16) . . . . ?
C17 C18 C19 O19 -178.6(10) . . . . ?
O18 C18 C19 C20 -178.1(10) . . . . ?
C17 C18 C19 C20 3.8(17) . . . . ?
O19 C19 C20 O20 -0.9(17) . . . . ?
C18 C19 C20 O20 176.5(10) . . . . ?
O19 C19 C20 C15 176.5(11) . . . . ?
C18 C19 C20 C15 -6.1(18) . . . . ?
C16 C15 C20 C19 5.2(17) . . . . ?
C14 C15 C20 C19 -177.2(11) . . . . ?
C16 C15 C20 O20 -177.5(10) . . . . ?
C14 C15 C20 O20 0.0(18) . . . . ?
C16 C17 C21 C22 -89.3(13) . . . . ?
C18 C17 C21 C22 89.3(12) . . . . ?
C16 C17 C21 C31 36.5(15) . . . . ?
C18 C17 C21 C31 -144.9(10) . . . . ?
C17 C21 C22 C23 85.0(12) . . . . ?
C31 C21 C22 C23 -39.9(13) . . . . ?
C17 C21 C22 C27 -95.2(11) . . . . ?
C31 C21 C22 C27 139.9(9) . . . . ?
C27 C22 C23 C24 -0.1(15) . . . . ?
C21 C22 C23 C24 179.7(9) . . . . ?
C22 C23 C24 C25 1.9(15) . . . . ?
C22 C23 C24 C28 -178.8(9) . . . . ?
C23 C24 C25 O25 177.4(9) . . . . ?
C28 C24 C25 O25 -1.9(15) . . . . ?
C23 C24 C25 C26 -1.6(15) . . . . ?
C28 C24 C25 C26 179.1(9) . . . . ?
O25 C25 C26 O26 1.9(14) . . . . ?
C24 C25 C26 O26 -179.1(9) . . . . ?
O25 C25 C26 C27 -179.4(10) . . . . ?
C24 C25 C26 C27 -0.5(16) . . . . ?
O26 C26 C27 O27 1.8(15) . . . . ?
C25 C26 C27 O27 -176.7(9) . . . . ?
O26 C26 C27 C22 -179.1(9) . . . . ?
C25 C26 C27 C22 2.4(15) . . . . ?
C23 C22 C27 O27 177.0(9) . . . . ?
C21 C22 C27 O27 -2.8(14) . . . . ?
C23 C22 C27 C26 -2.0(14) . . . . ?
C21 C22 C27 C26 178.2(9) . . . . ?
C25 C24 C28 C1 96.5(12) . . . . ?
C23 C24 C28 C1 -82.8(12) . . . . ?
C25 C24 C28 C32 -136.7(10) . . . . ?
C23 C24 C28 C32 44.0(14) . . . . ?
C6 C1 C28 C24 -90.1(13) . . . . ?
C2 C1 C28 C24 90.2(12) . . . . ?
C6 C1 C28 C32 142.5(11) . . . . ?
C2 C1 C28 C32 -37.3(15) . . . . ?
C38 C33 C34 C35 -0.8(16) . . . . ?
C60 C33 C34 C35 -179.4(10) . . . . ?
C33 C34 C35 C36 -0.4(16) . . . . ?
C33 C34 C35 C39 -179.8(10) . . . . ?
C34 C35 C36 O36 179.3(10) . . . . ?
C39 C35 C36 O36 -1.3(17) . . . . ?
C34 C35 C36 C37 2.4(16) . . . . ?
C39 C35 C36 C37 -178.1(10) . . . . ?
O36 C36 C37 C38 179.4(11) . . . . ?
C35 C36 C37 C38 -3.5(18) . . . . ?
O36 C36 C37 O37 2.8(16) . . . . ?
C35 C36 C37 O37 179.9(10) . . . . ?
C36 C37 C38 O38 -179.6(10) . . . . ?
O37 C37 C38 O38 -2.9(16) . . . . ?
C36 C37 C38 C33 2.3(18) . . . . ?
O37 C37 C38 C33 179.0(10) . . . . ?
C34 C33 C38 C37 -0.1(16) . . . . ?
C60 C33 C38 C37 178.5(10) . . . . ?
C34 C33 C38 O38 -178.3(9) . . . . ?
C60 C33 C38 O38 0.3(15) . . . . ?
C34 C35 C39 C61 -41.1(13) . . . . ?
C36 C35 C39 C61 139.5(10) . . . . ?
C34 C35 C39 C40 86.7(12) . . . . ?
C36 C35 C39 C40 -92.7(12) . . . . ?
C61 C39 C40 C45 -144.1(10) . . . . ?
C35 C39 C40 C45 87.8(12) . . . . ?
C61 C39 C40 C41 39.8(14) . . . . ?
C35 C39 C40 C41 -88.3(12) . . . . ?
C45 C40 C41 C42 1.8(15) . . . . ?
C39 C40 C41 C42 177.9(9) . . . . ?
C40 C41 C42 C43 -3.6(15) . . . . ?
C40 C41 C42 C46 178.3(9) . . . . ?
C41 C42 C43 O43 -179.4(10) . . . . ?
C46 C42 C43 O43 -1.2(16) . . . . ?
C41 C42 C43 C44 1.3(16) . . . . ?
C46 C42 C43 C44 179.5(10) . . . . ?
O43 C43 C44 C45 -176.6(11) . . . . ?
C42 C43 C44 C45 2.7(18) . . . . ?
O43 C43 C44 O44 2.3(17) . . . . ?
C42 C43 C44 O44 -178.4(11) . . . . ?
C41 C40 C45 C44 2.5(16) . . . . ?
C39 C40 C45 C44 -173.8(10) . . . . ?
C41 C40 C45 O45 -178.7(9) . . . . ?
C39 C40 C45 O45 5.0(16) . . . . ?
C43 C44 C45 C40 -4.7(18) . . . . ?
O44 C44 C45 C40 176.3(11) . . . . ?
C43 C44 C45 O45 176.5(11) . . . . ?
O44 C44 C45 O45 -2.5(17) . . . . ?
C41 C42 C46 C62 -35.9(14) . . . . ?
C43 C42 C46 C62 146.1(10) . . . . ?
C41 C42 C46 C47 91.6(11) . . . . ?
C43 C42 C46 C47 -86.5(12) . . . . ?
C62 C46 C47 C52 -141.8(10) . . . . ?
C42 C46 C47 C52 90.9(12) . . . . ?
C62 C46 C47 C48 40.6(13) . . . . ?
C42 C46 C47 C48 -86.7(12) . . . . ?
C52 C47 C48 C49 2.5(14) . . . . ?
C46 C47 C48 C49 -179.8(9) . . . . ?
C47 C48 C49 C50 -2.5(15) . . . . ?
C47 C48 C49 C53 179.0(9) . . . . ?
C48 C49 C50 C51 1.7(16) . . . . ?
C53 C49 C50 C51 -179.7(10) . . . . ?
C48 C49 C50 O50 177.1(10) . . . . ?
C53 C49 C50 O50 -4.3(16) . . . . ?
C49 C50 C51 O51 178.3(10) . . . . ?
O50 C50 C51 O51 2.4(16) . . . . ?
C49 C50 C51 C52 -1.1(17) . . . . ?
O50 C50 C51 C52 -177.0(9) . . . . ?
C48 C47 C52 O52 -179.5(9) . . . . ?
C46 C47 C52 O52 2.7(14) . . . . ?
C48 C47 C52 C51 -1.8(15) . . . . ?
C46 C47 C52 C51 -179.5(9) . . . . ?
C50 C51 C52 C47 1.2(16) . . . . ?
O51 C51 C52 C47 -178.3(9) . . . . ?
C50 C51 C52 O52 178.9(10) . . . . ?
O51 C51 C52 O52 -0.6(15) . . . . ?
C48 C49 C53 C54 87.5(11) . . . . ?
C50 C49 C53 C54 -91.0(11) . . . . ?
C48 C49 C53 C63 -38.7(13) . . . . ?
C50 C49 C53 C63 142.8(10) . . . . ?
C63 C53 C54 C59 -142.3(10) . . . . ?
C49 C53 C54 C59 91.8(12) . . . . ?
C63 C53 C54 C55 35.4(15) . . . . ?
C49 C53 C54 C55 -90.6(12) . . . . ?
C59 C54 C55 C56 -1.2(17) . . . . ?
C53 C54 C55 C56 -178.8(10) . . . . ?
C54 C55 C56 C57 -1.6(17) . . . . ?
C54 C55 C56 C60 -178.4(10) . . . . ?
C55 C56 C57 C58 3.3(17) . . . . ?
C60 C56 C57 C58 -179.9(11) . . . . ?
C55 C56 C57 O57 180.0(10) . . . . ?
C60 C56 C57 O57 -3.2(17) . . . . ?
O57 C57 C58 O58 1.9(17) . . . . ?
C56 C57 C58 O58 178.8(10) . . . . ?
O57 C57 C58 C59 -179.1(10) . . . . ?
C56 C57 C58 C59 -2.2(17) . . . . ?
C55 C54 C59 O59 -177.1(10) . . . . ?
C53 C54 C59 O59 0.7(16) . . . . ?
C55 C54 C59 C58 2.4(17) . . . . ?
C53 C54 C59 C58 -179.8(10) . . . . ?
O58 C58 C59 O59 -2.3(16) . . . . ?
C57 C58 C59 O59 178.7(11) . . . . ?
O58 C58 C59 C54 178.3(10) . . . . ?
C57 C58 C59 C54 -0.8(18) . . . . ?
C55 C56 C60 C33 87.5(12) . . . . ?
C57 C56 C60 C33 -89.1(12) . . . . ?
C55 C56 C60 C64 -40.3(15) . . . . ?
C57 C56 C60 C64 143.1(11) . . . . ?
C34 C33 C60 C56 -86.5(12) . . . . ?
C38 C33 C60 C56 95.0(12) . . . . ?
C34 C33 C60 C64 41.2(14) . . . . ?
C38 C33 C60 C64 -137.3(10) . . . . ?
