#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106843.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_7106843
loop_
_publ_author_name
'Pedro Ramirez-Lopez'
'Maria C. de la Torre'
'Maria Asenjo'
'Julio Ramirez-Castellanos'
'Jose M. Gonzalez-Calbet'
'Alejandra Rodriguez-Gimeno'
'Carmen Ramirez de Arellano'
'Miguel A. Sierra'
_publ_section_title
;
 A New Family of "Clicked" Estradiol-Based Low-Molecular-Weight Gelators
 Having Highly Symmetry-Dependent Gelation Ability
;
_journal_name_full               Chem.Commun.
_journal_page_first              10281
_journal_paper_doi               10.1039/c1cc13251b
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C53 H63 Cl9 N6 O4'
_chemical_formula_weight         1167.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                91.410(8)
_cell_angle_beta                 95.287(7)
_cell_angle_gamma                106.366(8)
_cell_formula_units_Z            1
_cell_length_a                   6.6681(5)
_cell_length_b                   11.0049(11)
_cell_length_c                   21.379(2)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.6445
_cell_measurement_theta_min      2.6413
_cell_volume                     1496.8(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diff., 2009)'
_computing_molecular_graphics    'CrystalMaker 2.1.5 (1994-2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.2132
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22870
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     837
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1092
_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)+(0.0990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                4740
_reflns_number_total             10521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13251b.txt
_cod_data_source_block           masprl209a
_cod_database_code               7106843
loop_
_symmetry_equiv_pos_as_xyz
'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 -1.8416(14) -0.4986(11) 0.9179(4) 0.077(3) Uani 1 1 d U . .
H1 H -1.7754 -0.4828 0.9539 0.092 Uiso 1 1 calc R . .
O2 O 2.2829(15) 0.3925(14) 0.0288(4) 0.097(4) Uani 1 1 d U . .
H2 H 2.1662 0.3612 0.0076 0.116 Uiso 1 1 calc R . .
O17 O -0.5504(10) -0.2836(6) 0.6114(3) 0.0250(17) Uani 1 1 d U . .
O27 O 1.1004(11) 0.3575(7) 0.3634(3) 0.0330(19) Uani 1 1 d U . .
C1 C 0.2006(15) -0.0885(9) 0.4712(4) 0.024(2) Uani 1 1 d DU . .
C2 C 0.1223(16) 0.0046(9) 0.4418(6) 0.033(3) Uani 1 1 d DU . .
H2A H 0.0082 -0.0209 0.4097 0.039 Uiso 1 1 calc R . .
C3 C 0.2062(17) 0.1301(9) 0.4584(5) 0.032(3) Uani 1 1 d DU . .
H3 H 0.1504 0.1908 0.4378 0.038 Uiso 1 1 calc R . .
C4 C 0.3696(15) 0.1693(10) 0.5043(5) 0.026(2) Uani 1 1 d DU . .
C5 C 0.4446(17) 0.0834(9) 0.5360(5) 0.034(3) Uani 1 1 d DU . .
H5 H 0.5546 0.1120 0.5692 0.041 Uiso 1 1 calc R . .
C6 C 0.3649(15) -0.0431(9) 0.5212(5) 0.029(2) Uani 1 1 d DU . .
H6 H 0.4189 -0.1017 0.5443 0.035 Uiso 1 1 calc R . .
C10 C 0.1090(17) -0.2247(9) 0.4551(6) 0.030(3) Uani 1 1 d U . .
H10A H 0.2030 -0.2717 0.4746 0.037 Uiso 1 1 calc R . .
H10B H 0.0984 -0.2399 0.4089 0.037 Uiso 1 1 calc R . .
N11 N -0.1053(13) -0.2740(8) 0.4772(4) 0.027(2) Uani 1 1 d DU . .
N12 N -0.2766(14) -0.2786(9) 0.4371(5) 0.043(3) Uani 1 1 d DU . .
N13 N -0.4388(14) -0.3199(9) 0.4710(4) 0.041(2) Uani 1 1 d DU . .
C14 C -0.3638(16) -0.3398(9) 0.5305(5) 0.023(2) Uani 1 1 d DU . .
C15 C -0.1518(17) -0.3116(10) 0.5324(6) 0.033(3) Uani 1 1 d DU . .
H15 H -0.0565 -0.3180 0.5671 0.040 Uiso 1 1 calc R . .
C16 C -0.5185(16) -0.3916(9) 0.5777(5) 0.026(2) Uani 1 1 d U . .
H16A H -0.6532 -0.4445 0.5557 0.031 Uiso 1 1 calc R . .
H16B H -0.4618 -0.4445 0.6072 0.031 Uiso 1 1 calc R . .
C20 C 0.4652(17) 0.3107(10) 0.5228(5) 0.029(2) Uani 1 1 d U . .
H20A H 0.3703 0.3591 0.5053 0.035 Uiso 1 1 calc R . .
H20B H 0.4830 0.3240 0.5691 0.035 Uiso 1 1 calc R . .
N21 N 0.6696(13) 0.3553(7) 0.4980(4) 0.0224(19) Uani 1 1 d DU . .
N22 N 0.8449(14) 0.3609(7) 0.5364(4) 0.026(2) Uani 1 1 d DU . .
N23 N 1.0022(13) 0.4030(7) 0.5045(4) 0.0214(19) Uani 1 1 d DU . .
C24 C 0.9352(16) 0.4207(9) 0.4463(5) 0.023(2) Uani 1 1 d DU . .
C25 C 0.7206(17) 0.3945(9) 0.4411(5) 0.026(2) Uani 1 1 d DU . .
H25 H 0.6294 0.4022 0.4056 0.031 Uiso 1 1 calc R . .
C26 C 1.0758(17) 0.4659(9) 0.3963(5) 0.025(2) Uani 1 1 d U . .
H26A H 1.0134 0.5167 0.3669 0.030 Uiso 1 1 calc R . .
H26B H 1.2141 0.5199 0.4153 0.030 Uiso 1 1 calc R . .
C101 C -1.0211(15) -0.4473(10) 0.6877(5) 0.026(2) Uani 1 1 d U . .
H101 H -1.1148 -0.5298 0.6896 0.031 Uiso 1 1 calc R . .
C102 C -0.8454(16) -0.4307(10) 0.6529(5) 0.027(2) Uani 1 1 d U . .
H102 H -0.8168 -0.5003 0.6320 0.032 Uiso 1 1 calc R . .
C103 C -0.7199(17) -0.3100(10) 0.6508(5) 0.028(2) Uani 1 1 d U . .
C104 C -0.7551(17) -0.2123(10) 0.6825(5) 0.032(2) Uani 1 1 d U . .
H104 H -0.6597 -0.1300 0.6815 0.039 Uiso 1 1 calc R . .
C105 C -0.9294(16) -0.2288(10) 0.7168(5) 0.026(2) Uani 1 1 d U . .
C106 C -0.9495(16) -0.1211(11) 0.7574(5) 0.040(3) Uani 1 1 d U . .
H10C H -0.9069 -0.0419 0.7348 0.048 Uiso 1 1 calc R . .
H10D H -0.8519 -0.1111 0.7962 0.048 Uiso 1 1 calc R . .
C107 C -1.1701(17) -0.1393(12) 0.7753(6) 0.047(3) Uani 1 1 d U . .
H10E H -1.2644 -0.1324 0.7378 0.057 Uiso 1 1 calc R . .
H10F H -1.1703 -0.0727 0.8072 0.057 Uiso 1 1 calc R . .
C108 C -1.2494(16) -0.2718(11) 0.8021(5) 0.033(2) Uani 1 1 d U . .
H108 H -1.1434 -0.2790 0.8370 0.039 Uiso 1 1 calc R . .
C109 C -1.2640(16) -0.3749(10) 0.7514(5) 0.031(2) Uani 1 1 d U . .
H109 H -1.3757 -0.3676 0.7184 0.037 Uiso 1 1 calc R . .
C110 C -1.0589(15) -0.3472(10) 0.7189(4) 0.023(2) Uani 1 1 d U . .
C111 C -1.3431(18) -0.5000(12) 0.7767(6) 0.043(3) Uani 1 1 d U . .
H11A H -1.2359 -0.5137 0.8088 0.052 Uiso 1 1 calc R . .
H11B H -1.3672 -0.5662 0.7424 0.052 Uiso 1 1 calc R . .
C112 C -1.5469(16) -0.5134(13) 0.8061(5) 0.050(3) Uani 1 1 d U . .
H11C H -1.6563 -0.5073 0.7728 0.060 Uiso 1 1 calc R . .
H11D H -1.5925 -0.5992 0.8226 0.060 Uiso 1 1 calc R . .
C113 C -1.5354(18) -0.4206(14) 0.8567(6) 0.053(3) Uani 1 1 d U . .
C114 C -1.4572(17) -0.2901(13) 0.8289(5) 0.046(3) Uani 1 1 d U . .
H114 H -1.5614 -0.2900 0.7921 0.055 Uiso 1 1 calc R . .
C115 C -1.487(2) -0.2015(14) 0.8757(6) 0.067(3) Uani 1 1 d DU . .
H11E H -1.5137 -0.1265 0.8560 0.080 Uiso 1 1 calc R . .
H11F H -1.3615 -0.1730 0.9070 0.080 Uiso 1 1 calc R . .
C116 C -1.688(2) -0.2815(16) 0.9081(7) 0.075(4) Uani 1 1 d DU . .
H11G H -1.6538 -0.2846 0.9539 0.091 Uiso 1 1 calc R . .
H11H H -1.8066 -0.2441 0.9007 0.091 Uiso 1 1 calc R . .
C117 C -1.740(2) -0.4095(15) 0.8765(6) 0.059(3) Uani 1 1 d U . .
H117 H -1.8394 -0.4130 0.8380 0.071 Uiso 1 1 calc R . .
C118 C -1.3855(18) -0.4372(12) 0.9172(5) 0.048(3) Uani 1 1 d U . .
H11I H -1.4191 -0.5269 0.9267 0.057 Uiso 1 1 calc R . .
H11J H -1.4076 -0.3878 0.9533 0.057 Uiso 1 1 calc R . .
H11K H -1.2384 -0.4069 0.9085 0.057 Uiso 1 1 calc R . .
C201 C 1.4462(17) 0.2710(12) 0.2613(6) 0.046(3) Uani 1 1 d U . .
H201 H 1.4553 0.1947 0.2416 0.055 Uiso 1 1 calc R . .
C202 C 1.2874(18) 0.2632(11) 0.3007(5) 0.039(3) Uani 1 1 d U . .
H202 H 1.1967 0.1834 0.3097 0.046 Uiso 1 1 calc R . .
C203 C 1.2659(17) 0.3782(11) 0.3269(5) 0.032(2) Uani 1 1 d U . .
C204 C 1.3967(18) 0.4916(11) 0.3139(5) 0.037(3) Uani 1 1 d U . .
H204 H 1.3756 0.5679 0.3297 0.045 Uiso 1 1 calc R . .
C205 C 1.5695(17) 0.4973(11) 0.2757(5) 0.035(2) Uani 1 1 d U . .
C206 C 1.7005(17) 0.6308(11) 0.2652(6) 0.047(3) Uani 1 1 d U . .
H20C H 1.7322 0.6816 0.3056 0.056 Uiso 1 1 calc R . .
H20D H 1.6182 0.6707 0.2356 0.056 Uiso 1 1 calc R . .
C207 C 1.9068(16) 0.6326(12) 0.2386(6) 0.045(3) Uani 1 1 d U . .
H20E H 2.0105 0.6239 0.2732 0.054 Uiso 1 1 calc R . .
H20F H 1.9642 0.7150 0.2198 0.054 Uiso 1 1 calc R . .
C208 C 1.8721(17) 0.5213(11) 0.1870(5) 0.042(3) Uani 1 1 d U . .
H208 H 1.7692 0.5338 0.1524 0.051 Uiso 1 1 calc R . .
C209 C 1.7813(16) 0.3941(11) 0.2116(6) 0.041(3) Uani 1 1 d U . .
H209 H 1.8944 0.3798 0.2421 0.049 Uiso 1 1 calc R . .
C210 C 1.5890(19) 0.3817(12) 0.2495(5) 0.041(3) Uani 1 1 d U . .
C211 C 1.7374(18) 0.2890(12) 0.1605(6) 0.048(3) Uani 1 1 d U . .
H21A H 1.6899 0.2055 0.1792 0.058 Uiso 1 1 calc R . .
H21B H 1.6239 0.2969 0.1290 0.058 Uiso 1 1 calc R . .
C212 C 1.933(2) 0.2970(14) 0.1290(6) 0.060(3) Uani 1 1 d U . .
H21C H 2.0378 0.2765 0.1595 0.073 Uiso 1 1 calc R . .
H21D H 1.8982 0.2320 0.0938 0.073 Uiso 1 1 calc R . .
C213 C 2.0273(18) 0.4200(14) 0.1048(6) 0.052(3) Uani 1 1 d U . .
C214 C 2.0682(17) 0.5173(14) 0.1580(6) 0.060(3) Uani 1 1 d U . .
H214 H 2.1592 0.4908 0.1917 0.072 Uiso 1 1 calc R . .
C215 C 2.2071(18) 0.6473(15) 0.1348(6) 0.072(3) Uani 1 1 d DU . .
H21E H 2.2969 0.7021 0.1700 0.086 Uiso 1 1 calc R . .
H21F H 2.1201 0.6944 0.1116 0.086 Uiso 1 1 calc R . .
C216 C 2.346(2) 0.5902(18) 0.0881(7) 0.097(4) Uani 1 1 d DU . .
H21G H 2.3331 0.6218 0.0453 0.117 Uiso 1 1 calc R . .
H21H H 2.4957 0.6150 0.1048 0.117 Uiso 1 1 calc R . .
C217 C 2.252(2) 0.4460(19) 0.0867(6) 0.077(4) Uani 1 1 d U . .
H217 H 2.3337 0.4138 0.1206 0.092 Uiso 1 1 calc R . .
C218 C 1.8937(17) 0.4469(13) 0.0495(5) 0.051(3) Uani 1 1 d U . .
H21I H 1.8838 0.3852 0.0147 0.061 Uiso 1 1 calc R . .
H21J H 1.9573 0.5327 0.0363 0.061 Uiso 1 1 calc R . .
H21K H 1.7528 0.4404 0.0615 0.061 Uiso 1 1 calc R . .
C96 C 0.9822(14) 0.1657(10) 0.6420(5) 0.056(3) Uani 1 1 d DU . .
H96 H 0.9603 0.2238 0.6085 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.9243(5) 0.0138(3) 0.60707(16) 0.0542(9) Uani 1 1 d DU . .
Cl2 Cl 1.2421(5) 0.2210(4) 0.67485(18) 0.0695(11) Uani 1 1 d DU . .
Cl3 Cl 0.8110(6) 0.1708(3) 0.69854(19) 0.0683(11) Uani 1 1 d DU . .
C97 C 0.6128(13) 0.9443(10) 0.3332(5) 0.050(3) Uani 1 1 d DU . .
H97 H 0.6473 0.8785 0.3602 0.060 Uiso 1 1 calc R . .
Cl4 Cl 0.3459(6) 0.8876(4) 0.30103(19) 0.0805(13) Uani 1 1 d DU . .
Cl5 Cl 0.6498(5) 1.0830(3) 0.37977(18) 0.0604(10) Uani 1 1 d DU . .
Cl6 Cl 0.7771(5) 0.9716(4) 0.27322(17) 0.0663(11) Uani 1 1 d DU . .
C98 C -0.028(2) 0.963(2) 0.0742(7) 0.074(5) Uani 0.50 1 d PDU . .
H98 H -0.0033 1.0465 0.0545 0.089 Uiso 0.50 1 calc PR . .
Cl7 Cl -0.2843(14) 0.9136(8) 0.0972(4) 0.098(3) Uani 0.50 1 d PDU . .
Cl8 Cl -0.0005(14) 0.8480(8) 0.0202(3) 0.090(3) Uani 0.50 1 d PDU . .
Cl9 Cl 0.1373(14) 0.9779(8) 0.1434(3) 0.094(3) Uani 0.50 1 d PDU . .
C99 C 0.445(2) 0.185(2) -0.0611(9) 0.112(7) Uani 0.50 1 d PDU . .
H99 H 0.4571 0.2678 -0.0386 0.134 Uiso 0.50 1 calc PR . .
Cl10 Cl 0.6365(17) 0.2118(10) -0.1143(5) 0.125(3) Uani 0.50 1 d PDU . .
Cl11 Cl 0.4923(16) 0.0822(9) -0.0057(4) 0.117(3) Uani 0.50 1 d PDU . .
Cl12 Cl 0.1863(17) 0.1273(11) -0.0993(5) 0.130(4) Uani 0.50 1 d PDU . .
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'
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'
Cl Cl 0.1484 0.1585 '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
C103 O17 C16 116.6(7) . . ?
C203 O27 C26 116.7(8) . . ?
C2 C1 C6 115.8(9) . . ?
C2 C1 C10 122.5(9) . . ?
C6 C1 C10 121.6(9) . . ?
C3 C2 C1 121.6(10) . . ?
C2 C3 C4 120.4(10) . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 C20 119.0(9) . . ?
C3 C4 C20 120.5(9) . . ?
C4 C5 C6 121.1(10) . . ?
C5 C6 C1 120.5(10) . . ?
C1 C10 N11 111.8(8) . . ?
C15 N11 N12 112.9(9) . . ?
C15 N11 C10 128.1(9) . . ?
N12 N11 C10 119.0(9) . . ?
N13 N12 N11 104.7(9) . . ?
N12 N13 C14 108.8(9) . . ?
C15 C14 N13 107.4(10) . . ?
C15 C14 C16 133.5(10) . . ?
N13 C14 C16 119.0(9) . . ?
N11 C15 C14 106.2(10) . . ?
O17 C16 C14 107.2(8) . . ?
N21 C20 C4 109.1(8) . . ?
C25 N21 N22 110.2(8) . . ?
C25 N21 C20 131.3(9) . . ?
N22 N21 C20 118.6(9) . . ?
N23 N22 N21 107.0(8) . . ?
N22 N23 C24 110.1(8) . . ?
N23 C24 C25 108.8(9) . . ?
N23 C24 C26 124.2(9) . . ?
C25 C24 C26 127.0(10) . . ?
N21 C25 C24 103.9(9) . . ?
O27 C26 C24 108.0(8) . . ?
C110 C101 C102 121.5(10) . . ?
C103 C102 C101 116.5(10) . . ?
C104 C103 C102 121.8(11) . . ?
C104 C103 O17 118.3(9) . . ?
C102 C103 O17 119.8(9) . . ?
C103 C104 C105 121.5(10) . . ?
C110 C105 C104 118.0(10) . . ?
C110 C105 C106 121.5(10) . . ?
C104 C105 C106 119.8(10) . . ?
C105 C106 C107 113.2(10) . . ?
C106 C107 C108 109.2(8) . . ?
C114 C108 C109 111.0(9) . . ?
C114 C108 C107 112.1(9) . . ?
C109 C108 C107 109.9(9) . . ?
C111 C109 C108 109.7(9) . . ?
C111 C109 C110 118.1(8) . . ?
C108 C109 C110 110.8(9) . . ?
C105 C110 C101 120.6(10) . . ?
C105 C110 C109 122.3(9) . . ?
C101 C110 C109 117.0(9) . . ?
C109 C111 C112 111.9(9) . . ?
C113 C112 C111 115.2(11) . . ?
C112 C113 C117 116.9(11) . . ?
C112 C113 C114 105.9(10) . . ?
C117 C113 C114 99.0(11) . . ?
C112 C113 C118 111.9(11) . . ?
C117 C113 C118 109.9(9) . . ?
C114 C113 C118 112.4(10) . . ?
C115 C114 C108 121.7(12) . . ?
C115 C114 C113 104.5(10) . . ?
C108 C114 C113 112.5(10) . . ?
C114 C115 C116 103.9(12) . . ?
C117 C116 C115 103.8(11) . . ?
O1 C117 C116 108.3(11) . . ?
O1 C117 C113 117.3(12) . . ?
C116 C117 C113 104.8(12) . . ?
C210 C201 C202 123.9(12) . . ?
C201 C202 C203 117.9(11) . . ?
C204 C203 O27 127.3(11) . . ?
C204 C203 C202 120.6(11) . . ?
O27 C203 C202 112.1(10) . . ?
C203 C204 C205 120.7(11) . . ?
C210 C205 C204 118.3(10) . . ?
C210 C205 C206 127.3(11) . . ?
C204 C205 C206 114.3(10) . . ?
C205 C206 C207 112.3(10) . . ?
C206 C207 C208 111.1(9) . . ?
C209 C208 C214 107.3(10) . . ?
C209 C208 C207 112.4(10) . . ?
C214 C208 C207 114.3(9) . . ?
C208 C209 C211 111.8(11) . . ?
C208 C209 C210 115.6(9) . . ?
C211 C209 C210 111.6(9) . . ?
C201 C210 C205 118.5(12) . . ?
C201 C210 C209 125.8(11) . . ?
C205 C210 C209 115.6(10) . . ?
C212 C211 C209 110.0(11) . . ?
C213 C212 C211 114.4(11) . . ?
C212 C213 C214 107.7(11) . . ?
C212 C213 C218 111.8(11) . . ?
C214 C213 C218 113.1(12) . . ?
C212 C213 C217 117.3(12) . . ?
C214 C213 C217 98.7(11) . . ?
C218 C213 C217 107.8(10) . . ?
C213 C214 C208 113.2(10) . . ?
C213 C214 C215 107.6(11) . . ?
C208 C214 C215 116.6(12) . . ?
C214 C215 C216 98.8(12) . . ?
C217 C216 C215 105.1(11) . . ?
O2 C217 C213 118.5(13) . . ?
O2 C217 C216 109.2(12) . . ?
C213 C217 C216 107.2(13) . . ?
Cl1 C96 Cl2 112.2(6) . . ?
Cl1 C96 Cl3 110.7(6) . . ?
Cl2 C96 Cl3 110.5(6) . . ?
Cl6 C97 Cl5 110.6(6) . . ?
Cl6 C97 Cl4 110.2(6) . . ?
Cl5 C97 Cl4 109.7(5) . . ?
Cl9 C98 Cl8 113.2(10) . . ?
Cl9 C98 Cl7 105.1(10) . . ?
Cl8 C98 Cl7 108.3(10) . . ?
Cl11 C99 Cl10 110.2(12) . . ?
Cl11 C99 Cl12 110.6(11) . . ?
Cl10 C99 Cl12 112.5(12) . . ?
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 C117 1.407(16) . ?
O2 C217 1.415(17) . ?
O17 C103 1.440(12) . ?
O17 C16 1.452(12) . ?
O27 C203 1.380(13) . ?
O27 C26 1.427(11) . ?
C1 C2 1.411(11) . ?
C1 C6 1.430(12) . ?
C1 C10 1.468(14) . ?
C2 C3 1.360(12) . ?
C3 C4 1.361(12) . ?
C4 C5 1.357(12) . ?
C4 C20 1.532(14) . ?
C5 C6 1.360(11) . ?
C10 N11 1.504(13) . ?
N11 C15 1.295(13) . ?
N11 N12 1.351(12) . ?
N12 N13 1.336(13) . ?
N13 C14 1.368(13) . ?
C14 C15 1.356(14) . ?
C14 C16 1.514(14) . ?
C20 N21 1.466(13) . ?
N21 C25 1.341(13) . ?
N21 N22 1.352(11) . ?
N22 N23 1.287(12) . ?
N23 C24 1.321(12) . ?
C24 C25 1.371(14) . ?
C24 C26 1.488(14) . ?
C101 C110 1.368(13) . ?
C101 C102 1.418(14) . ?
C102 C103 1.360(14) . ?
C103 C104 1.344(14) . ?
C104 C105 1.403(14) . ?
C105 C110 1.349(14) . ?
C105 C106 1.495(15) . ?
C106 C107 1.513(14) . ?
C107 C108 1.549(16) . ?
C108 C114 1.511(15) . ?
C108 C109 1.525(15) . ?
C109 C111 1.465(15) . ?
C109 C110 1.549(14) . ?
C111 C112 1.521(14) . ?
C112 C113 1.450(18) . ?
C113 C117 1.503(16) . ?
C113 C114 1.538(19) . ?
C113 C118 1.607(15) . ?
C114 C115 1.445(18) . ?
C115 C116 1.611(16) . ?
C116 C117 1.48(2) . ?
C201 C210 1.364(16) . ?
C201 C202 1.398(15) . ?
C202 C203 1.420(16) . ?
C203 C204 1.358(15) . ?
C204 C205 1.459(16) . ?
C205 C210 1.422(16) . ?
C205 C206 1.517(15) . ?
C206 C207 1.530(15) . ?
C207 C208 1.581(16) . ?
C208 C209 1.490(15) . ?
C208 C214 1.508(15) . ?
C209 C211 1.519(16) . ?
C209 C210 1.554(15) . ?
C211 C212 1.504(16) . ?
C212 C213 1.452(18) . ?
C213 C214 1.495(18) . ?
C213 C218 1.499(15) . ?
C213 C217 1.530(17) . ?
C214 C215 1.588(19) . ?
C215 C216 1.646(17) . ?
C216 C217 1.53(2) . ?
C96 Cl1 1.739(10) . ?
C96 Cl2 1.740(9) . ?
C96 Cl3 1.747(10) . ?
C97 Cl6 1.740(10) . ?
C97 Cl5 1.746(9) . ?
C97 Cl4 1.777(9) . ?
C98 Cl9 1.736(13) . ?
C98 Cl8 1.748(13) . ?
C98 Cl7 1.763(14) . ?
C99 Cl11 1.725(14) . ?
C99 Cl10 1.754(14) . ?
C99 Cl12 1.773(14) . ?
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
O1 H1 O2 0.84 2.21 2.843(13) 132.0 1_146
O2 H2 O1 0.84 2.50 2.843(13) 105.9 1_964
C3 H3 O27 0.95 2.53 3.444(13) 161.7 1_455
C20 H20A N23 0.99 2.63 3.504(13) 147.3 1_455
C6 H6 O17 0.95 2.54 3.456(12) 163.0 1_655
C10 H10A N13 0.99 2.60 3.452(14) 144.8 1_655
C16 H16A N23 0.99 2.56 3.551(13) 175.1 1_345
C26 H26B N13 0.99 2.64 3.627(14) 173.8 1_765
C96 H96 N22 1.00 2.41 3.393(15) 168.9 .
C97 H97 N12 1.00 2.54 3.534(16) 174.6 1_665
C99 H99 O2 1.00 2.53 3.41(3) 146.5 1_355
