#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202286.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_7202286
loop_
_publ_author_name
'Busi, Sara'
'Saxell, Heidi'
'Fröhlich, Roland'
'Rissanen, Kari'
_publ_section_title
;
 The role of cation⋯π interactions in capsule formation:
 co-crystals of resorcinarenes and alkyl ammonium salts
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1803
_journal_paper_doi               10.1039/b809503e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C76 H86 Cl2 N4 O8'
_chemical_formula_weight         1254.39
_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_date             2008-08-13T11:14:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.64(3)
_cell_angle_beta                 98.21(3)
_cell_angle_gamma                99.87(3)
_cell_formula_units_Z            2
_cell_length_a                   12.851(3)
_cell_length_b                   14.534(3)
_cell_length_c                   20.177(4)
_cell_measurement_reflns_used    20993
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.08
_cell_measurement_wavelength     0.71073
_cell_volume                     3483.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20993
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.08
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         12239
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.186
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+11.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                7219
_reflns_number_total             12239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809503e.txt
_cod_data_source_block           4
_cod_original_cell_volume        3482.9(12)
_cod_database_code               7202286
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
C1 C 0.9217(4) 1.1913(4) 0.8935(3) 0.0296(13) Uani 1 1 d . . .
C2 C 0.9718(4) 1.2819(4) 0.8894(3) 0.0295(13) Uani 1 1 d . . .
H2A H 1.0362 1.3175 0.9229 0.035 Uiso 1 1 calc R . .
C3 C 0.9339(4) 1.3237(4) 0.8395(3) 0.0282(12) Uani 1 1 d . . .
C4 C 0.8400(4) 1.2685(4) 0.7900(3) 0.0323(13) Uani 1 1 d . . .
O4 O 0.7996(3) 1.3079(3) 0.7402(2) 0.0446(11) Uani 1 1 d . . .
H4A H 0.7479 1.2659 0.7108 0.067 Uiso 1 1 calc R . .
C5 C 0.7874(4) 1.1771(4) 0.7917(3) 0.0335(13) Uani 1 1 d . . .
H5A H 0.7235 1.1409 0.7579 0.04 Uiso 1 1 calc R . .
C6 C 0.8284(4) 1.1397(4) 0.8425(3) 0.0301(13) Uani 1 1 d . . .
O6 O 0.7786(3) 1.0495(3) 0.8455(2) 0.0408(10) Uani 1 1 d . . .
H6A H 0.7247 1.0242 0.8122 0.061 Uiso 1 1 calc R . .
C7 C 0.9908(4) 1.4224(4) 0.8361(3) 0.0320(13) Uani 1 1 d . . .
H7A H 0.9359 1.4464 0.8091 0.038 Uiso 1 1 calc R . .
C8 C 1.0802(4) 1.4094(4) 0.7933(3) 0.0273(12) Uani 1 1 d . . .
C9 C 1.1860(5) 1.4187(4) 0.8265(3) 0.0318(13) Uani 1 1 d . . .
H9A H 1.2018 1.4349 0.8764 0.038 Uiso 1 1 calc R . .
C10 C 1.2707(4) 1.4055(4) 0.7903(3) 0.0312(13) Uani 1 1 d . . .
C11 C 1.2431(5) 1.3795(4) 0.7162(3) 0.0372(14) Uani 1 1 d . . .
O11 O 1.3173(4) 1.3636(3) 0.6739(2) 0.0482(11) Uani 1 1 d . . .
H11A H 1.3695 1.3483 0.6952 0.072 Uiso 1 1 calc R . .
C12 C 1.1406(5) 1.3730(4) 0.6827(3) 0.0403(15) Uani 1 1 d . . .
H12A H 1.1247 1.3584 0.6329 0.048 Uiso 1 1 calc R . .
C13 C 1.0598(5) 1.3873(4) 0.7204(3) 0.0386(15) Uani 1 1 d . . .
O13 O 0.9597(3) 1.3816(4) 0.6815(2) 0.0535(12) Uani 1 1 d . . .
H13A H 0.9112 1.3579 0.6997 0.08 Uiso 1 1 calc R . .
C14 C 1.3863(5) 1.4202(4) 0.8284(3) 0.0371(14) Uani 1 1 d . . .
H14A H 1.4338 1.4419 0.798 0.044 Uiso 1 1 calc R . .
C15 C 1.4097(4) 1.3225(4) 0.8334(3) 0.0337(14) Uani 1 1 d . . .
C16 C 1.3806(4) 1.2832(4) 0.8850(3) 0.0321(13) Uani 1 1 d . . .
H16A H 1.3448 1.319 0.9182 0.039 Uiso 1 1 calc R . .
C17 C 1.4006(4) 1.1945(4) 0.8907(3) 0.0355(14) Uani 1 1 d . . .
C18 C 1.4532(5) 1.1436(4) 0.8407(3) 0.0366(14) Uani 1 1 d . . .
O18 O 1.4721(3) 1.0548(3) 0.8451(2) 0.0444(11) Uani 1 1 d . . .
H18A H 1.4974 1.0275 0.8104 0.067 Uiso 1 1 calc R . .
C19 C 1.4827(4) 1.1788(4) 0.7884(3) 0.0362(14) Uani 1 1 d . . .
H19A H 1.5174 1.1421 0.7549 0.043 Uiso 1 1 calc R . .
C20 C 1.4621(5) 1.2683(4) 0.7842(3) 0.0398(15) Uani 1 1 d . . .
O20 O 1.4905(4) 1.3058(3) 0.7326(2) 0.0522(12) Uani 1 1 d . . .
H20A H 1.519 1.2665 0.7057 0.078 Uiso 1 1 calc R . .
C21 C 1.3653(5) 1.1534(4) 0.9471(3) 0.0369(14) Uani 1 1 d . . .
H21A H 1.4094 1.104 0.9508 0.044 Uiso 1 1 calc R . .
C22 C 1.2481(5) 1.0967(4) 0.9254(3) 0.0325(13) Uani 1 1 d . . .
C23 C 1.1644(5) 1.1418(4) 0.9433(3) 0.0345(13) Uani 1 1 d . . .
H23A H 1.1828 1.21 0.9696 0.041 Uiso 1 1 calc R . .
C24 C 1.0553(5) 1.0944(4) 0.9257(3) 0.0336(13) Uani 1 1 d . . .
C25 C 1.0302(5) 0.9944(4) 0.8869(3) 0.0345(14) Uani 1 1 d . . .
O25 O 0.9272(3) 0.9366(3) 0.8654(2) 0.0457(11) Uani 1 1 d . . .
H25A H 0.8828 0.9722 0.863 0.069 Uiso 1 1 calc R . .
C26 C 1.1116(5) 0.9466(4) 0.8677(3) 0.0380(14) Uani 1 1 d . . .
H26A H 1.0931 0.8784 0.8414 0.046 Uiso 1 1 calc R . .
C27 C 1.2187(5) 0.9961(4) 0.8861(3) 0.0367(14) Uani 1 1 d . . .
O27 O 1.2925(4) 0.9412(3) 0.8647(2) 0.0485(11) Uani 1 1 d . . .
H27A H 1.3469 0.978 0.8598 0.073 Uiso 1 1 calc R . .
C28 C 0.9684(4) 1.1480(4) 0.9487(3) 0.0290(12) Uani 1 1 d . . .
H28A H 0.9079 1.0968 0.9516 0.035 Uiso 1 1 calc R . .
C29 C 1.0306(5) 1.5007(4) 0.9086(3) 0.0392(15) Uani 1 1 d . . .
H29A H 0.9689 1.5133 0.9304 0.059 Uiso 1 1 calc R . .
H29B H 1.0689 1.5617 0.9033 0.059 Uiso 1 1 calc R . .
H29C H 1.0796 1.4774 0.9387 0.059 Uiso 1 1 calc R . .
C30 C 1.4166(5) 1.5021(4) 0.9001(3) 0.0462(16) Uani 1 1 d . . .
H30A H 1.3954 1.5615 0.8946 0.069 Uiso 1 1 calc R . .
H30B H 1.4946 1.5166 0.9177 0.069 Uiso 1 1 calc R . .
H30C H 1.379 1.4803 0.9338 0.069 Uiso 1 1 calc R . .
C31 C 1.3910(5) 1.2308(5) 1.0203(3) 0.0501(17) Uani 1 1 d . . .
H31A H 1.4692 1.2563 1.0353 0.075 Uiso 1 1 calc R . .
H31B H 1.3644 1.2007 1.0541 0.075 Uiso 1 1 calc R . .
H31C H 1.3558 1.285 1.0184 0.075 Uiso 1 1 calc R . .
C32 C 1.0045(5) 1.2242(4) 1.0228(3) 0.0385(14) Uani 1 1 d . . .
H32A H 1.0268 1.1917 1.057 0.058 Uiso 1 1 calc R . .
H32B H 0.9444 1.2543 1.0356 0.058 Uiso 1 1 calc R . .
H32C H 1.0653 1.2754 1.0231 0.058 Uiso 1 1 calc R . .
N02 N 1.2751(4) 1.0613(5) 0.5038(3) 0.0704(19) Uani 1 1 d D . .
C051 C 1.3029(6) 0.9700(6) 0.5189(4) 0.067(2) Uani 1 1 d . A .
H05A H 1.2869 0.9154 0.4737 0.08 Uiso 1 1 calc R . .
H05B H 1.3814 0.9844 0.5381 0.08 Uiso 1 1 calc R . .
C052 C 1.2441(6) 0.9365(5) 0.5693(3) 0.0501(18) Uani 1 1 d . . .
C053 C 1.2914(6) 0.9757(6) 0.6409(4) 0.059(2) Uani 1 1 d . A .
H05C H 1.3594 1.0211 0.655 0.071 Uiso 1 1 calc R . .
C054 C 1.2441(8) 0.9515(6) 0.6911(4) 0.072(3) Uani 1 1 d . . .
H05F H 1.2771 0.9809 0.7397 0.087 Uiso 1 1 calc R A .
C055 C 1.1469(9) 0.8830(7) 0.6706(5) 0.079(3) Uani 1 1 d . A .
H05E H 1.1117 0.8667 0.7054 0.095 Uiso 1 1 calc R . .
C056 C 1.1010(8) 0.8385(7) 0.6002(5) 0.082(3) Uani 1 1 d . . .
H05D H 1.0353 0.7902 0.5868 0.099 Uiso 1 1 calc R A .
C057 C 1.1494(7) 0.8630(5) 0.5482(4) 0.063(2) Uani 1 1 d . A .
C058 C 1.0978(9) 0.8090(6) 0.4714(4) 0.097(3) Uani 1 1 d . . .
H05G H 1.1407 0.8343 0.4413 0.146 Uiso 1 1 calc R A .
H05H H 1.0245 0.8194 0.4617 0.146 Uiso 1 1 calc R . .
H05I H 1.0948 0.7384 0.4614 0.146 Uiso 1 1 calc R . .
C061 C 1.3307(12) 1.0972(11) 0.4518(6) 0.062(4) Uani 0.589(8) 1 d PD A 1
H06A H 1.4088 1.1198 0.4728 0.074 Uiso 0.589(8) 1 calc PR A 1
H06B H 1.3219 1.0401 0.4089 0.074 Uiso 0.589(8) 1 calc PR A 1
C062 C 1.2945(8) 1.1778(6) 0.4295(5) 0.057(4) Uani 0.589(8) 1 d PG A 1
C063 C 1.3431(7) 1.2738(7) 0.4718(5) 0.076(4) Uani 0.589(8) 1 d PG A 1
H63B H 1.3946 1.2855 0.5137 0.091 Uiso 0.589(8) 1 calc PR A 1
C064 C 1.3165(10) 1.3527(6) 0.4526(7) 0.099(6) Uani 0.589(8) 1 d PG A 1
H06C H 1.3498 1.4183 0.4814 0.119 Uiso 0.589(8) 1 calc PR A 1
C065 C 1.2412(12) 1.3355(10) 0.3911(8) 0.108(7) Uani 0.589(8) 1 d PG A 1
H06D H 1.223 1.3894 0.378 0.13 Uiso 0.589(8) 1 calc PR A 1
C066 C 1.1926(10) 1.2395(12) 0.3489(6) 0.096(9) Uani 0.589(8) 1 d PG A 1
H06E H 1.1411 1.2278 0.3069 0.115 Uiso 0.589(8) 1 calc PR A 1
C067 C 1.2192(9) 1.1606(8) 0.3681(5) 0.075(6) Uani 0.589(8) 1 d PGD A 1
C068 C 1.162(5) 1.058(3) 0.320(3) 0.079(3) Uani 0.589(8) 1 d PD A 1
H06F H 1.1142 1.0623 0.2795 0.119 Uiso 0.589(8) 1 calc PR A 1
H06G H 1.1187 1.0244 0.3466 0.119 Uiso 0.589(8) 1 calc PR A 1
H06H H 1.215 1.0205 0.3044 0.119 Uiso 0.589(8) 1 calc PR A 1
C081 C 1.1541(4) 1.0337(11) 0.4788(7) 0.048(4) Uiso 0.589(8) 1 d PD A 1
H81D H 1.1364 1.017 0.4273 0.072 Uiso 0.589(8) 1 calc PR A 1
H81E H 1.1234 1.0895 0.5005 0.072 Uiso 0.589(8) 1 calc PR A 1
H81F H 1.1239 0.9768 0.4924 0.072 Uiso 0.589(8) 1 calc PR A 1
C61B C 1.1636(8) 1.0559(16) 0.4650(10) 0.052(6) Uiso 0.411(8) 1 d PD A 2
H61C H 1.14 0.9965 0.4227 0.062 Uiso 0.411(8) 1 calc PR A 2
H61D H 1.1107 1.0546 0.496 0.062 Uiso 0.411(8) 1 calc PR A 2
C62B C 1.1753(9) 1.1443(7) 0.4452(6) 0.041(4) Uani 0.411(8) 1 d PG A 2
C63B C 1.1785(11) 1.2314(8) 0.4978(5) 0.061(5) Uani 0.411(8) 1 d PG A 2
H63A H 1.1804 1.232 0.5452 0.073 Uiso 0.411(8) 1 calc PR A 2
C64B C 1.1790(13) 1.3179(7) 0.4811(7) 0.090(7) Uani 0.411(8) 1 d PG A 2
H64A H 1.1812 1.3775 0.517 0.108 Uiso 0.411(8) 1 calc PR A 2
C65B C 1.1762(13) 1.3171(9) 0.4118(8) 0.084(7) Uani 0.411(8) 1 d PG A 2
H65A H 1.1766 1.3762 0.4004 0.101 Uiso 0.411(8) 1 calc PR A 2
C66B C 1.1730(14) 1.2299(12) 0.3593(5) 0.081(11) Uani 0.411(8) 1 d PG A 2
H66A H 1.1711 1.2294 0.3119 0.098 Uiso 0.411(8) 1 calc PR A 2
C67B C 1.1725(12) 1.1435(9) 0.3759(5) 0.059(6) Uani 0.411(8) 1 d PGD A 2
C68B C 1.158(7) 1.051(4) 0.314(4) 0.079(3) Uani 0.411(8) 1 d PD A 2
H68A H 1.1575 1.0691 0.2702 0.119 Uiso 0.411(8) 1 calc PR A 2
H68B H 1.0896 1.0062 0.3095 0.119 Uiso 0.411(8) 1 calc PR A 2
H68C H 1.2178 1.019 0.3207 0.119 Uiso 0.411(8) 1 calc PR A 2
C81B C 1.356(2) 1.056(2) 0.4561(16) 0.135(17) Uani 0.411(8) 1 d PD A 2
H81A H 1.4291 1.0804 0.4848 0.203 Uiso 0.411(8) 1 calc PR A 2
H81B H 1.3437 1.0967 0.4257 0.203 Uiso 0.411(8) 1 calc PR A 2
H81C H 1.3472 0.9875 0.4266 0.203 Uiso 0.411(8) 1 calc PR A 2
C071 C 1.2837(11) 1.1516(10) 0.5747(7) 0.053(4) Uani 0.589(8) 1 d P A 3
H07A H 1.2654 1.2078 0.5618 0.079 Uiso 0.589(8) 1 calc PR A 3
H07B H 1.3574 1.1708 0.6026 0.079 Uiso 0.589(8) 1 calc PR A 3
H07C H 1.2334 1.1311 0.6026 0.079 Uiso 0.589(8) 1 calc PR A 3
C072 C 1.3381(17) 1.1357(16) 0.5667(10) 0.053(5) Uani 0.411(8) 1 d P A 4
H07D H 1.3292 1.2006 0.565 0.08 Uiso 0.411(8) 1 calc PR A 4
H07E H 1.4144 1.1331 0.5699 0.08 Uiso 0.411(8) 1 calc PR A 4
H07F H 1.3139 1.124 0.6081 0.08 Uiso 0.411(8) 1 calc PR A 4
C011 C 1.5144(5) 0.6894(4) 0.6909(3) 0.0384(14) Uani 1 1 d . . .
H01A H 1.4893 0.6491 0.6405 0.046 Uiso 1 1 calc R . .
H01B H 1.5501 0.7563 0.6926 0.046 Uiso 1 1 calc R . .
C012 C 1.5964(5) 0.6453(5) 0.7247(4) 0.0478(17) Uani 1 1 d . . .
C013 C 1.6737(6) 0.7074(7) 0.7838(4) 0.075(2) Uani 1 1 d . . .
H01F H 1.6743 0.7756 0.8005 0.09 Uiso 1 1 calc R . .
C014 C 1.7476(9) 0.6712(13) 0.8172(6) 0.131(5) Uani 1 1 d . . .
H01E H 1.7987 0.7137 0.8578 0.157 Uiso 1 1 calc R . .
C015 C 1.7493(13) 0.5736(16) 0.7928(9) 0.161(8) Uani 1 1 d . . .
H01D H 1.7984 0.5476 0.8182 0.193 Uiso 1 1 calc R . .
C016 C 1.6802(11) 0.5134(10) 0.7318(8) 0.117(5) Uani 1 1 d . . .
H01C H 1.6857 0.4469 0.7131 0.141 Uiso 1 1 calc R . .
C017 C 1.6015(7) 0.5479(6) 0.6965(5) 0.064(2) Uani 1 1 d . . .
C021 C 1.3399(5) 0.7431(5) 0.6862(4) 0.0491(17) Uani 1 1 d . . .
H02A H 1.2746 0.7421 0.707 0.059 Uiso 1 1 calc R B 1
H02B H 1.3756 0.8131 0.6968 0.059 Uiso 1 1 calc R B 1
C022 C 1.3037(12) 0.6999(10) 0.6084(4) 0.060(7) Uani 0.605(13) 1 d PG C 1
C023 C 1.3694(9) 0.7339(8) 0.5674(6) 0.057(5) Uani 0.605(13) 1 d PG C 1
H02C H 1.4344 0.7823 0.5894 0.069 Uiso 0.605(13) 1 calc PR C 1
C024 C 1.3400(10) 0.6971(10) 0.4941(6) 0.084(6) Uani 0.605(13) 1 d PG C 1
H02D H 1.3849 0.7204 0.4661 0.101 Uiso 0.605(13) 1 calc PR C 1
C025 C 1.2449(12) 0.6264(11) 0.4619(5) 0.157(14) Uani 0.605(13) 1 d PG C 1
H02E H 1.2248 0.6013 0.4118 0.189 Uiso 0.605(13) 1 calc PR C 1
C026 C 1.1793(10) 0.5924(10) 0.5029(7) 0.108(9) Uani 0.605(13) 1 d PG C 1
H02F H 1.1143 0.5441 0.4809 0.13 Uiso 0.605(13) 1 calc PR C 1
C027 C 1.2087(11) 0.6292(11) 0.5762(7) 0.074(5) Uani 0.605(13) 1 d PG C 1
C028 C 1.1266(15) 0.5968(15) 0.6186(12) 0.121(8) Uani 0.605(13) 1 d P C 1
H02G H 1.0645 0.5481 0.5861 0.181 Uiso 0.605(13) 1 calc PR C 1
H02H H 1.1024 0.6543 0.6451 0.181 Uiso 0.605(13) 1 calc PR C 1
H02I H 1.1609 0.5676 0.6516 0.181 Uiso 0.605(13) 1 calc PR C 1
C22B C 1.2887(13) 0.6740(15) 0.6093(5) 0.037(7) Uani 0.395(13) 1 d PG C 2
C23B C 1.3226(10) 0.6869(10) 0.5495(7) 0.042(5) Uani 0.395(13) 1 d PG C 2
C24B C 1.2630(12) 0.6305(11) 0.4827(6) 0.0336(13) Uani 0.395(13) 1 d PG C 2
H24A H 1.2861 0.6393 0.4419 0.04 Uiso 0.395(13) 1 calc PR C 2
C25B C 1.1695(13) 0.5612(14) 0.4758(7) 0.13(2) Uani 0.395(13) 1 d PG C 2
H25B H 1.1288 0.5227 0.4301 0.158 Uiso 0.395(13) 1 calc PR C 2
C26B C 1.1357(12) 0.5483(15) 0.5356(10) 0.101(10) Uani 0.395(13) 1 d PG C 2
H26B H 1.0718 0.501 0.5308 0.121 Uiso 0.395(13) 1 calc PR C 2
C27B C 1.1953(14) 0.6047(17) 0.6024(8) 0.079(10) Uani 0.395(13) 1 d PG C 2
H27B H 1.1721 0.5959 0.6432 0.094 Uiso 0.395(13) 1 calc PR C 2
C28B C 1.4218(17) 0.7679(17) 0.5545(11) 0.057(6) Uani 0.395(13) 1 d P C 2
H28B H 1.4561 0.802 0.6042 0.086 Uiso 0.395(13) 1 calc PR C 2
H28C H 1.3984 0.8153 0.5329 0.086 Uiso 0.395(13) 1 calc PR C 2
H28D H 1.4735 0.7376 0.5295 0.086 Uiso 0.395(13) 1 calc PR C 2
C031 C 1.3589(6) 0.5976(5) 0.7238(4) 0.060(2) Uani 1 1 d . . .
H03A H 1.4088 0.5687 0.7487 0.09 Uiso 1 1 calc R C .
H03B H 1.3332 0.5549 0.6747 0.09 Uiso 1 1 calc R . .
H03C H 1.2975 0.6041 0.7471 0.09 Uiso 1 1 calc R . .
C041 C 1.4475(6) 0.7634(5) 0.8003(3) 0.0546(19) Uani 1 1 d . . .
H04A H 1.4966 0.7368 0.8278 0.082 Uiso 1 1 calc R C .
H04B H 1.3828 0.7677 0.8205 0.082 Uiso 1 1 calc R . .
H04C H 1.4838 0.8292 0.8018 0.082 Uiso 1 1 calc R . .
C018 C 1.5341(8) 0.4795(6) 0.6295(6) 0.103(4) Uani 1 1 d . . .
H01G H 1.483 0.5126 0.61 0.154 Uiso 1 1 calc R . .
H01H H 1.4944 0.4216 0.638 0.154 Uiso 1 1 calc R . .
H01I H 1.5802 0.4588 0.5959 0.154 Uiso 1 1 calc R . .
N01 N 1.4160(4) 0.6968(4) 0.7252(3) 0.0401(12) Uani 1 1 d . C .
Cl1 Cl 0.57710(12) 0.95289(11) 0.72985(8) 0.0439(4) Uani 1 1 d . . .
Cl2 Cl 1.60141(15) 1.18289(14) 0.63080(8) 0.0577(5) Uani 1 1 d . . .
N100 N 1.2403(5) 1.4308(5) 1.0254(4) 0.0694(18) Uani 1 1 d . . .
C101 C 1.2672(5) 1.5129(6) 1.0505(3) 0.0524(19) Uani 1 1 d . . .
C102 C 1.3018(7) 1.6204(7) 1.0805(5) 0.106(4) Uani 1 1 d . . .
H10A H 1.3693 1.6428 1.0667 0.159 Uiso 1 1 calc R . .
H10B H 1.3132 1.6397 1.1321 0.159 Uiso 1 1 calc R . .
H10C H 1.2459 1.6506 1.0627 0.159 Uiso 1 1 calc R . .
N200 N 1.0669(6) 1.0957(6) 0.6307(4) 0.088(3) Uani 1 1 d . . .
C201 C 1.0887(5) 1.1195(5) 0.6902(4) 0.0492(17) Uani 1 1 d . . .
C202 C 1.1165(7) 1.1479(5) 0.7659(3) 0.061(2) Uani 1 1 d . . .
H20B H 1.0956 1.0903 0.781 0.092 Uiso 1 1 calc R . .
H20C H 1.0783 1.1985 0.7865 0.092 Uiso 1 1 calc R . .
H20D H 1.1945 1.1744 0.7817 0.092 Uiso 1 1 calc R . .
C300 C 0.821(2) 1.3122(17) 1.1762(13) 0.038(6) Uiso 0.25 1 d P . .
C301 C 0.7348(11) 1.2843(11) 1.0864(8) 0.053(3) Uiso 0.5 1 d P . .
C302 C 0.7105(9) 1.2205(10) 1.0482(7) 0.036(3) Uiso 0.5 1 d P . .
C303 C 0.6869(15) 1.1538(16) 1.0037(11) 0.068(6) Uiso 0.5 1 d P . .
C304 C 0.6732(14) 1.1114(16) 0.9874(9) 0.058(5) Uiso 0.5 1 d P . .
C305 C 0.630(2) 1.048(2) 0.9736(13) 0.038(6) Uiso 0.25 1 d P . .
C306 C 0.574(3) 0.970(2) 0.9480(17) 0.068(9) Uiso 0.25 1 d P . .
C307 C 0.8609(13) 1.3136(11) 1.2237(9) 0.058(4) Uiso 0.5 1 d P . .
C308 C 0.9799(13) 1.3507(12) 1.2370(9) 0.068(4) Uiso 0.5 1 d P . .
C309 C 0.899(2) 1.330(2) 1.2009(15) 0.047(7) Uiso 0.25 1 d P . .
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 0 '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 0.006 '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
C2 C1 C6 116.5(5) . . ?
C2 C1 C28 122.1(5) . . ?
C6 C1 C28 121.4(5) . . ?
C3 C2 C1 124.4(5) . . ?
C3 C2 H2A 117.8 . . ?
C1 C2 H2A 117.8 . . ?
C2 C3 C4 116.3(5) . . ?
C2 C3 C7 123.1(5) . . ?
C4 C3 C7 120.6(5) . . ?
O4 C4 C5 120.6(5) . . ?
O4 C4 C3 117.9(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 O4 H4A 109.5 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 O6 121.2(5) . . ?
C5 C6 C1 121.7(5) . . ?
O6 C6 C1 117.1(5) . . ?
C6 O6 H6A 109.5 . . ?
C3 C7 C29 113.2(5) . . ?
C3 C7 C8 110.6(4) . . ?
C29 C7 C8 112.9(5) . . ?
C3 C7 H7A 106.5 . . ?
C29 C7 H7A 106.5 . . ?
C8 C7 H7A 106.5 . . ?
C13 C8 C9 116.8(5) . . ?
C13 C8 C7 122.1(5) . . ?
C9 C8 C7 121.1(5) . . ?
C8 C9 C10 123.8(5) . . ?
C8 C9 H9A 118.1 . . ?
C10 C9 H9A 118.1 . . ?
C9 C10 C11 116.1(5) . . ?
C9 C10 C14 122.5(5) . . ?
C11 C10 C14 121.4(5) . . ?
C12 C11 O11 116.3(5) . . ?
C12 C11 C10 121.1(5) . . ?
O11 C11 C10 122.6(5) . . ?
C11 O11 H11A 109.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 O13 116.2(5) . . ?
C12 C13 C8 121.2(5) . . ?
O13 C13 C8 122.6(6) . . ?
C13 O13 H13A 109.5 . . ?
C10 C14 C15 110.7(4) . . ?
C10 C14 C30 113.4(5) . . ?
C15 C14 C30 112.8(5) . . ?
C10 C14 H14A 106.5 . . ?
C15 C14 H14A 106.5 . . ?
C30 C14 H14A 106.5 . . ?
C16 C15 C20 117.4(5) . . ?
C16 C15 C14 122.5(5) . . ?
C20 C15 C14 120.1(6) . . ?
C15 C16 C17 123.8(5) . . ?
C15 C16 H16A 118.1 . . ?
C17 C16 H16A 118.1 . . ?
C16 C17 C18 116.5(6) . . ?
C16 C17 C21 122.0(5) . . ?
C18 C17 C21 121.5(5) . . ?
C19 C18 O18 121.0(5) . . ?
C19 C18 C17 121.9(6) . . ?
O18 C18 C17 117.1(6) . . ?
C18 O18 H18A 109.5 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
O20 C20 C19 122.0(5) . . ?
O20 C20 C15 118.0(5) . . ?
C19 C20 C15 120.0(6) . . ?
C20 O20 H20A 109.5 . . ?
C17 C21 C22 112.1(5) . . ?
C17 C21 C31 113.1(5) . . ?
C22 C21 C31 112.9(5) . . ?
C17 C21 H21A 106 . . ?
C22 C21 H21A 106 . . ?
C31 C21 H21A 106 . . ?
C23 C22 C27 116.4(5) . . ?
C23 C22 C21 121.8(5) . . ?
C27 C22 C21 121.8(5) . . ?
C22 C23 C24 125.0(5) . . ?
C22 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C25 C24 C23 116.4(5) . . ?
C25 C24 C28 121.4(5) . . ?
C23 C24 C28 122.1(5) . . ?
O25 C25 C26 115.6(5) . . ?
O25 C25 C24 124.0(5) . . ?
C26 C25 C24 120.4(5) . . ?
C25 O25 H25A 109.5 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
O27 C27 C26 116.6(5) . . ?
O27 C27 C22 123.1(5) . . ?
C26 C27 C22 120.3(5) . . ?
C27 O27 H27A 109.5 . . ?
C24 C28 C1 112.1(4) . . ?
C24 C28 C32 113.1(5) . . ?
C1 C28 C32 112.4(4) . . ?
C24 C28 H28A 106.2 . . ?
C1 C28 H28A 106.2 . . ?
C32 C28 H28A 106.2 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C072 N02 C61B 128.3(13) . . ?
C072 N02 C061 97.1(11) . . ?
C61B N02 C061 93.7(11) . . ?
C072 N02 C81B 100.6(18) . . ?
C61B N02 C81B 111.9(16) . . ?
C061 N02 C81B 28.6(10) . . ?
C072 N02 C081 128.5(12) . . ?
C61B N02 C081 18.9(10) . . ?
C061 N02 C081 111.3(10) . . ?
C81B N02 C081 125.0(16) . . ?
C072 N02 C051 99.3(9) . . ?
C61B N02 C051 120.0(10) . . ?
C061 N02 C051 116.9(8) . . ?
C81B N02 C051 88.4(11) . . ?
C081 N02 C051 104.3(8) . . ?
C072 N02 C071 29.6(8) . . ?
C61B N02 C071 100.0(10) . . ?
C061 N02 C071 110.5(9) . . ?
C81B N02 C071 125.0(15) . . ?
C081 N02 C071 99.0(8) . . ?
C051 N02 C071 113.1(7) . . ?
C052 C051 N02 114.7(5) . . ?
C052 C051 H05A 108.6 . . ?
N02 C051 H05A 108.6 . . ?
C052 C051 H05B 108.6 . . ?
N02 C051 H05B 108.6 . . ?
H05A C051 H05B 107.6 . . ?
C053 C052 C057 118.7(7) . . ?
C053 C052 C051 117.5(7) . . ?
C057 C052 C051 123.6(7) . . ?
C054 C053 C052 122.3(8) . . ?
C054 C053 H05C 118.8 . . ?
C052 C053 H05C 118.8 . . ?
C053 C054 C055 119.0(8) . . ?
C053 C054 H05F 120.5 . . ?
C055 C054 H05F 120.5 . . ?
C056 C055 C054 120.3(9) . . ?
C056 C055 H05E 119.8 . . ?
C054 C055 H05E 119.8 . . ?
C055 C056 C057 121.0(9) . . ?
C055 C056 H05D 119.5 . . ?
C057 C056 H05D 119.5 . . ?
C056 C057 C052 118.4(7) . . ?
C056 C057 C058 119.0(8) . . ?
C052 C057 C058 122.6(8) . . ?
C057 C058 H05G 109.5 . . ?
C057 C058 H05H 109.5 . . ?
H05G C058 H05H 109.5 . . ?
C057 C058 H05I 109.5 . . ?
H05G C058 H05I 109.5 . . ?
H05H C058 H05I 109.5 . . ?
C062 C061 N02 117.6(11) . . ?
C062 C061 H06A 107.9 . . ?
N02 C061 H06A 107.9 . . ?
C062 C061 H06B 107.9 . . ?
N02 C061 H06B 107.9 . . ?
H06A C061 H06B 107.2 . . ?
C063 C062 C067 120 . . ?
C063 C062 C061 116.9(9) . . ?
C067 C062 C061 123.1(9) . . ?
C062 C063 C064 120 . . ?
C062 C063 H63B 120 . . ?
C064 C063 H63B 120 . . ?
C065 C064 C063 120 . . ?
C065 C064 H06C 120 . . ?
C063 C064 H06C 120 . . ?
C064 C065 C066 120 . . ?
C064 C065 H06D 120 . . ?
C066 C065 H06D 120 . . ?
C067 C066 C065 120 . . ?
C067 C066 H06E 120 . . ?
C065 C066 H06E 120 . . ?
C066 C067 C062 120 . . ?
C066 C067 C068 117(4) . . ?
C062 C067 C068 123(4) . . ?
C067 C068 H06F 109.5 . . ?
C067 C068 H06G 109.5 . . ?
H06F C068 H06G 109.5 . . ?
C067 C068 H06H 109.5 . . ?
H06F C068 H06H 109.5 . . ?
H06G C068 H06H 109.5 . . ?
N02 C081 H81D 109.5 . . ?
N02 C081 H81E 109.5 . . ?
H81D C081 H81E 109.5 . . ?
N02 C081 H81F 109.5 . . ?
H81D C081 H81F 109.5 . . ?
H81E C081 H81F 109.5 . . ?
C62B C61B N02 104.1(12) . . ?
C62B C61B H61C 110.9 . . ?
N02 C61B H61C 110.9 . . ?
C62B C61B H61D 110.9 . . ?
N02 C61B H61D 110.9 . . ?
H61C C61B H61D 109 . . ?
C63B C62B C67B 120 . . ?
C63B C62B C61B 116.8(11) . . ?
C67B C62B C61B 122.9(11) . . ?
C64B C63B C62B 120 . . ?
C64B C63B H63A 120 . . ?
C62B C63B H63A 120 . . ?
C63B C64B C65B 120 . . ?
C63B C64B H64A 120 . . ?
C65B C64B H64A 120 . . ?
C64B C65B C66B 120 . . ?
C64B C65B H65A 120 . . ?
C66B C65B H65A 120 . . ?
C67B C66B C65B 120 . . ?
C67B C66B H66A 120 . . ?
C65B C66B H66A 120 . . ?
C66B C67B C62B 120 . . ?
C66B C67B C68B 115(5) . . ?
C62B C67B C68B 124(5) . . ?
C67B C68B H68A 109.5 . . ?
C67B C68B H68B 109.5 . . ?
H68A C68B H68B 109.5 . . ?
C67B C68B H68C 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
N02 C81B H81A 109.5 . . ?
N02 C81B H81B 109.5 . . ?
H81A C81B H81B 109.5 . . ?
N02 C81B H81C 109.5 . . ?
H81A C81B H81C 109.5 . . ?
H81B C81B H81C 109.5 . . ?
N02 C071 H07A 109.5 . . ?
N02 C071 H07B 109.5 . . ?
H07A C071 H07B 109.5 . . ?
N02 C071 H07C 109.5 . . ?
H07A C071 H07C 109.5 . . ?
H07B C071 H07C 109.5 . . ?
N02 C072 H07D 109.5 . . ?
N02 C072 H07E 109.5 . . ?
H07D C072 H07E 109.5 . . ?
N02 C072 H07F 109.5 . . ?
H07D C072 H07F 109.5 . . ?
H07E C072 H07F 109.5 . . ?
C012 C011 N01 114.7(5) . . ?
C012 C011 H01A 108.6 . . ?
N01 C011 H01A 108.6 . . ?
C012 C011 H01B 108.6 . . ?
N01 C011 H01B 108.6 . . ?
H01A C011 H01B 107.6 . . ?
C017 C012 C013 119.7(7) . . ?
C017 C012 C011 122.0(6) . . ?
C013 C012 C011 118.2(6) . . ?
C014 C013 C012 120.6(10) . . ?
C014 C013 H01F 119.7 . . ?
C012 C013 H01F 119.7 . . ?
C013 C014 C015 120.3(13) . . ?
C013 C014 H01E 119.8 . . ?
C015 C014 H01E 119.8 . . ?
C014 C015 C016 119.9(11) . . ?
C014 C015 H01D 120 . . ?
C016 C015 H01D 120 . . ?
C015 C016 C017 121.2(11) . . ?
C015 C016 H01C 119.4 . . ?
C017 C016 H01C 119.4 . . ?
C012 C017 C016 117.9(9) . . ?
C012 C017 C018 124.5(7) . . ?
C016 C017 C018 117.5(9) . . ?
C022 C021 N01 119.1(8) . . ?
C022 C021 C22B 14.8(10) . . ?
N01 C021 C22B 111.6(10) . . ?
C022 C021 H02A 107.5 . . ?
N01 C021 H02A 107.5 . . ?
C22B C021 H02A 99.8 . . ?
C022 C021 H02B 107.5 . . ?
N01 C021 H02B 107.5 . . ?
C22B C021 H02B 122.3 . . ?
H02A C021 H02B 107 . . ?
C023 C022 C027 120 . . ?
C023 C022 C021 117.0(9) . . ?
C027 C022 C021 123.0(9) . . ?
C022 C023 C024 120 . . ?
C022 C023 H02C 120 . . ?
C024 C023 H02C 120 . . ?
C023 C024 C025 120 . . ?
C023 C024 H02D 120 . . ?
C025 C024 H02D 120 . . ?
C024 C025 C026 120 . . ?
C024 C025 H02E 120 . . ?
C026 C025 H02E 120 . . ?
C027 C026 C025 120 . . ?
C027 C026 H02F 120 . . ?
C025 C026 H02F 120 . . ?
C026 C027 C022 120 . . ?
C026 C027 C028 117.4(12) . . ?
C022 C027 C028 122.3(12) . . ?
C027 C028 H02G 109.5 . . ?
C027 C028 H02H 109.5 . . ?
H02G C028 H02H 109.5 . . ?
C027 C028 H02I 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C23B C22B C27B 120 . . ?
C23B C22B C021 124.0(10) . . ?
C27B C22B C021 115.4(10) . . ?
C22B C23B C24B 120 . . ?
C22B C23B C28B 122.0(11) . . ?
C24B C23B C28B 117.9(11) . . ?
C25B C24B C23B 120 . . ?
C25B C24B H24A 120 . . ?
C23B C24B H24A 120 . . ?
C24B C25B C26B 120 . . ?
C24B C25B H25B 120 . . ?
C26B C25B H25B 120 . . ?
C27B C26B C25B 120 . . ?
C27B C26B H26B 120 . . ?
C25B C26B H26B 120 . . ?
C26B C27B C22B 120 . . ?
C26B C27B H27B 120 . . ?
C22B C27B H27B 120 . . ?
C23B C28B H28B 109.5 . . ?
C23B C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C23B C28B H28D 109.5 . . ?
H28B C28B H28D 109.5 . . ?
H28C C28B H28D 109.5 . . ?
N01 C031 H03A 109.5 . . ?
N01 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
N01 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
N01 C041 H04A 109.5 . . ?
N01 C041 H04B 109.5 . . ?
H04A C041 H04B 109.5 . . ?
N01 C041 H04C 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C017 C018 H01G 109.5 . . ?
C017 C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C017 C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C031 N01 C041 108.8(5) . . ?
C031 N01 C021 110.4(5) . . ?
C041 N01 C021 106.2(5) . . ?
C031 N01 C011 110.7(5) . . ?
C041 N01 C011 111.4(5) . . ?
C021 N01 C011 109.3(5) . . ?
N100 C101 C102 177.8(9) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N200 C201 C202 178.9(8) . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20B C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C309 C300 C307 45(2) . . ?
C309 C300 C301 141(3) . . ?
C307 C300 C301 169(2) . . ?
C302 C301 C300 128.2(15) . . ?
C301 C302 C303 175(2) . . ?
C301 C302 C304 176.9(16) . . ?
C303 C302 C304 7.1(14) . . ?
C304 C303 C302 160(4) . . ?
C304 C303 C305 15(3) . . ?
C302 C303 C305 149(2) . . ?
C303 C304 C305 155(4) . . ?
C303 C304 C302 13(3) . . ?
C305 C304 C302 146(2) . . ?
C304 C305 C306 171(4) . . ?
C304 C305 C303 9.5(17) . . ?
C306 C305 C303 171(3) . . ?
C309 C307 C300 67(3) . . ?
C309 C307 C308 47(3) . . ?
C300 C307 C308 114(2) . . ?
C309 C308 C307 30.3(17) . . ?
C307 C309 C300 68(3) . . ?
C307 C309 C308 102(4) . . ?
C300 C309 C308 170(4) . . ?
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 1.394(8) . ?
C1 C6 1.399(7) . ?
C1 C28 1.528(8) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.95 . ?
C3 C4 1.400(7) . ?
C3 C7 1.518(7) . ?
C4 O4 1.375(7) . ?
C4 C5 1.395(8) . ?
O4 H4A 0.84 . ?
C5 C6 1.373(8) . ?
C5 H5A 0.95 . ?
C6 O6 1.379(6) . ?
O6 H6A 0.84 . ?
C7 C29 1.527(7) . ?
C7 C8 1.537(8) . ?
C7 H7A 1 . ?
C8 C13 1.389(8) . ?
C8 C9 1.393(7) . ?
C9 C10 1.404(8) . ?
C9 H9A 0.95 . ?
C10 C11 1.408(8) . ?
C10 C14 1.522(8) . ?
C11 C12 1.366(8) . ?
C11 O11 1.374(7) . ?
O11 H11A 0.84 . ?
C12 C13 1.380(8) . ?
C12 H12A 0.95 . ?
C13 O13 1.384(7) . ?
O13 H13A 0.84 . ?
C14 C15 1.528(8) . ?
C14 C30 1.534(8) . ?
C14 H14A 1 . ?
C15 C16 1.389(8) . ?
C15 C20 1.408(8) . ?
C16 C17 1.391(8) . ?
C16 H16A 0.95 . ?
C17 C18 1.401(8) . ?
C17 C21 1.515(8) . ?
C18 C19 1.369(8) . ?
C18 O18 1.379(7) . ?
O18 H18A 0.84 . ?
C19 C20 1.395(8) . ?
C19 H19A 0.95 . ?
C20 O20 1.371(7) . ?
O20 H20A 0.84 . ?
C21 C22 1.523(8) . ?
C21 C31 1.529(8) . ?
C21 H21A 1 . ?
C22 C23 1.391(8) . ?
C22 C27 1.403(8) . ?
C23 C24 1.397(8) . ?
C23 H23A 0.95 . ?
C24 C25 1.395(8) . ?
C24 C28 1.519(8) . ?
C25 O25 1.375(7) . ?
C25 C26 1.391(8) . ?
O25 H25A 0.84 . ?
C26 C27 1.383(8) . ?
C26 H26A 0.95 . ?
C27 O27 1.379(7) . ?
O27 H27A 0.84 . ?
C28 C32 1.536(7) . ?
C28 H28A 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
N02 C072 1.433(19) . ?
N02 C61B 1.5097(11) . ?
N02 C061 1.5101(11) . ?
N02 C81B 1.5101(11) . ?
N02 C081 1.5102(11) . ?
N02 C051 1.530(10) . ?
N02 C071 1.615(13) . ?
C051 C052 1.490(10) . ?
C051 H05A 0.99 . ?
C051 H05B 0.99 . ?
C052 C053 1.394(9) . ?
C052 C057 1.396(10) . ?
C053 C054 1.351(11) . ?
C053 H05C 0.95 . ?
C054 C055 1.382(12) . ?
C054 H05F 0.95 . ?
C055 C056 1.373(11) . ?
C055 H05E 0.95 . ?
C056 C057 1.393(12) . ?
C056 H05D 0.95 . ?
C057 C058 1.513(10) . ?
C058 H05G 0.98 . ?
C058 H05H 0.98 . ?
C058 H05I 0.98 . ?
C061 C062 1.491(18) . ?
C061 H06A 0.99 . ?
C061 H06B 0.99 . ?
C062 C063 1.39 . ?
C062 C067 1.39 . ?
C063 C064 1.39 . ?
C063 H63B 0.95 . ?
C064 C065 1.39 . ?
C064 H06C 0.95 . ?
C065 C066 1.39 . ?
C065 H06D 0.95 . ?
C066 C067 1.39 . ?
C066 H06E 0.95 . ?
C067 C068 1.5150(13) . ?
C068 H06F 0.98 . ?
C068 H06G 0.98 . ?
C068 H06H 0.98 . ?
C081 H81D 0.98 . ?
C081 H81E 0.98 . ?
C081 H81F 0.98 . ?
C61B C62B 1.44(2) . ?
C61B H61C 0.99 . ?
C61B H61D 0.99 . ?
C62B C63B 1.39 . ?
C62B C67B 1.39 . ?
C63B C64B 1.39 . ?
C63B H63A 0.95 . ?
C64B C65B 1.39 . ?
C64B H64A 0.95 . ?
C65B C66B 1.39 . ?
C65B H65A 0.95 . ?
C66B C67B 1.39 . ?
C66B H66A 0.95 . ?
C67B C68B 1.5150(12) . ?
C68B H68A 0.98 . ?
C68B H68B 0.98 . ?
C68B H68C 0.98 . ?
C81B H81A 0.98 . ?
C81B H81B 0.98 . ?
C81B H81C 0.98 . ?
C071 H07A 0.98 . ?
C071 H07B 0.98 . ?
C071 H07C 0.98 . ?
C072 H07D 0.98 . ?
C072 H07E 0.98 . ?
C072 H07F 0.98 . ?
C011 C012 1.504(8) . ?
C011 N01 1.531(7) . ?
C011 H01A 0.99 . ?
C011 H01B 0.99 . ?
C012 C017 1.383(9) . ?
C012 C013 1.400(10) . ?
C013 C014 1.351(12) . ?
C013 H01F 0.95 . ?
C014 C015 1.37(2) . ?
C014 H01E 0.95 . ?
C015 C016 1.37(2) . ?
C015 H01D 0.95 . ?
C016 C017 1.398(13) . ?
C016 H01C 0.95 . ?
C017 C018 1.471(13) . ?
C021 C022 1.484(10) . ?
C021 N01 1.529(8) . ?
C021 C22B 1.561(13) . ?
C021 H02A 0.99 . ?
C021 H02B 0.99 . ?
C022 C023 1.39 . ?
C022 C027 1.39 . ?
C023 C024 1.39 . ?
C023 H02C 0.95 . ?
C024 C025 1.39 . ?
C024 H02D 0.95 . ?
C025 C026 1.39 . ?
C025 H02E 0.95 . ?
C026 C027 1.39 . ?
C026 H02F 0.95 . ?
C027 C028 1.54(2) . ?
C028 H02G 0.98 . ?
C028 H02H 0.98 . ?
C028 H02I 0.98 . ?
C22B C23B 1.39 . ?
C22B C27B 1.39 . ?
C23B C24B 1.39 . ?
C23B C28B 1.55(2) . ?
C24B C25B 1.39 . ?
C24B H24A 0.95 . ?
C25B C26B 1.39 . ?
C25B H25B 0.95 . ?
C26B C27B 1.39 . ?
C26B H26B 0.95 . ?
C27B H27B 0.95 . ?
C28B H28B 0.98 . ?
C28B H28C 0.98 . ?
C28B H28D 0.98 . ?
C031 N01 1.492(8) . ?
C031 H03A 0.98 . ?
C031 H03B 0.98 . ?
C031 H03C 0.98 . ?
C041 N01 1.500(8) . ?
C041 H04A 0.98 . ?
C041 H04B 0.98 . ?
C041 H04C 0.98 . ?
C018 H01G 0.98 . ?
C018 H01H 0.98 . ?
C018 H01I 0.98 . ?
N100 C101 1.124(9) . ?
C101 C102 1.466(11) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
N200 C201 1.127(9) . ?
C201 C202 1.437(9) . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?
C202 H20D 0.98 . ?
C300 C309 1.01(3) . ?
C300 C307 1.01(3) . ?
C300 C301 1.88(3) . ?
C301 C302 0.987(16) . ?
C302 C303 1.08(2) . ?
C302 C304 1.64(2) . ?
C303 C304 0.59(2) . ?
C303 C305 1.49(3) . ?
C304 C305 0.94(3) . ?
C305 C306 1.16(4) . ?
C307 C309 0.77(3) . ?
C307 C308 1.49(2) . ?
C308 C309 1.12(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 H4A Cl2 0.84 2.2 3.028(5) 168.1 1_455
O6 H6A Cl1 0.84 2.21 3.046(4) 175.8 .
O11 H11A O20 0.84 1.91 2.741(7) 173.2 .
O13 H13A O4 0.84 1.89 2.730(7) 178.1 .
O18 H18A Cl1 0.84 2.17 3.006(4) 172.8 1_655
O20 H20A Cl2 0.84 2.18 3.009(5) 171.5 .
O25 H25A O6 0.84 1.94 2.781(6) 173.3 .
O27 H27A O18 0.84 1.91 2.745(6) 176.6 .
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 1.4(8) . . . . ?
C28 C1 C2 C3 178.7(5) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C1 C2 C3 C7 -179.6(5) . . . . ?
C2 C3 C4 O4 179.4(5) . . . . ?
C7 C3 C4 O4 -2.1(8) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C7 C3 C4 C5 179.1(5) . . . . ?
O4 C4 C5 C6 -179.1(5) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 O6 -179.8(5) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
C28 C1 C6 C5 -178.4(5) . . . . ?
C2 C1 C6 O6 179.4(5) . . . . ?
C28 C1 C6 O6 2.0(7) . . . . ?
C2 C3 C7 C29 -43.0(7) . . . . ?
C4 C3 C7 C29 138.7(5) . . . . ?
C2 C3 C7 C8 84.8(6) . . . . ?
C4 C3 C7 C8 -93.5(6) . . . . ?
C3 C7 C8 C13 86.8(6) . . . . ?
C29 C7 C8 C13 -145.2(5) . . . . ?
C3 C7 C8 C9 -92.6(6) . . . . ?
C29 C7 C8 C9 35.3(7) . . . . ?
C13 C8 C9 C10 -1.0(8) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C9 C10 C14 177.5(5) . . . . ?
C9 C10 C11 C12 3.3(8) . . . . ?
C14 C10 C11 C12 -175.5(5) . . . . ?
C9 C10 C11 O11 -179.6(5) . . . . ?
C14 C10 C11 O11 1.6(8) . . . . ?
O11 C11 C12 C13 179.8(5) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
C11 C12 C13 O13 178.3(5) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C9 C8 C13 C12 1.5(8) . . . . ?
C7 C8 C13 C12 -177.9(5) . . . . ?
C9 C8 C13 O13 -176.2(5) . . . . ?
C7 C8 C13 O13 4.3(8) . . . . ?
C9 C10 C14 C15 94.1(6) . . . . ?
C11 C10 C14 C15 -87.2(6) . . . . ?
C9 C10 C14 C30 -33.9(8) . . . . ?
C11 C10 C14 C30 144.8(6) . . . . ?
C10 C14 C15 C16 -81.8(6) . . . . ?
C30 C14 C15 C16 46.5(7) . . . . ?
C10 C14 C15 C20 97.8(6) . . . . ?
C30 C14 C15 C20 -133.9(6) . . . . ?
C20 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C17 179.9(5) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C15 C16 C17 C21 -178.8(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C21 C17 C18 C19 178.2(5) . . . . ?
C16 C17 C18 O18 -179.0(5) . . . . ?
C21 C17 C18 O18 -0.4(8) . . . . ?
O18 C18 C19 C20 179.4(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 O20 -179.9(5) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C16 C15 C20 O20 179.4(5) . . . . ?
C14 C15 C20 O20 -0.2(8) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C14 C15 C20 C19 -179.5(5) . . . . ?
C16 C17 C21 C22 83.5(6) . . . . ?
C18 C17 C21 C22 -95.0(6) . . . . ?
C16 C17 C21 C31 -45.5(7) . . . . ?
C18 C17 C21 C31 136.0(6) . . . . ?
C17 C21 C22 C23 -92.7(6) . . . . ?
C31 C21 C22 C23 36.4(8) . . . . ?
C17 C21 C22 C27 87.2(7) . . . . ?
C31 C21 C22 C27 -143.7(6) . . . . ?
C27 C22 C23 C24 0.5(9) . . . . ?
C21 C22 C23 C24 -179.6(6) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C22 C23 C24 C28 178.5(5) . . . . ?
C23 C24 C25 O25 179.7(5) . . . . ?
C28 C24 C25 O25 0.9(9) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C28 C24 C25 C26 -178.7(5) . . . . ?
O25 C25 C26 C27 -179.9(5) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C25 C26 C27 O27 179.5(5) . . . . ?
C25 C26 C27 C22 0.5(9) . . . . ?
C23 C22 C27 O27 -179.6(5) . . . . ?
C21 C22 C27 O27 0.5(9) . . . . ?
C23 C22 C27 C26 -0.6(8) . . . . ?
C21 C22 C27 C26 179.5(5) . . . . ?
C25 C24 C28 C1 -89.6(6) . . . . ?
C23 C24 C28 C1 91.6(6) . . . . ?
C25 C24 C28 C32 142.1(5) . . . . ?
C23 C24 C28 C32 -36.7(8) . . . . ?
C2 C1 C28 C24 -83.0(6) . . . . ?
C6 C1 C28 C24 94.2(6) . . . . ?
C2 C1 C28 C32 45.7(7) . . . . ?
C6 C1 C28 C32 -137.1(5) . . . . ?
C072 N02 C051 C052 78.4(11) . . . . ?
C61B N02 C051 C052 -66.6(12) . . . . ?
C061 N02 C051 C052 -178.7(8) . . . . ?
C81B N02 C051 C052 178.9(16) . . . . ?
C081 N02 C051 C052 -55.4(9) . . . . ?
C071 N02 C051 C052 51.1(9) . . . . ?
N02 C051 C052 C053 -89.7(7) . . . . ?
N02 C051 C052 C057 95.4(8) . . . . ?
C057 C052 C053 C054 -5.9(10) . . . . ?
C051 C052 C053 C054 178.9(7) . . . . ?
C052 C053 C054 C055 2.1(11) . . . . ?
C053 C054 C055 C056 1.8(12) . . . . ?
C054 C055 C056 C057 -1.8(14) . . . . ?
C055 C056 C057 C052 -2.1(12) . . . . ?
C055 C056 C057 C058 177.7(8) . . . . ?
C053 C052 C057 C056 5.8(10) . . . . ?
C051 C052 C057 C056 -179.4(7) . . . . ?
C053 C052 C057 C058 -173.9(7) . . . . ?
C051 C052 C057 C058 0.9(11) . . . . ?
C072 N02 C061 C062 -83.5(14) . . . . ?
C61B N02 C061 C062 45.9(14) . . . . ?
C81B N02 C061 C062 177(4) . . . . ?
C081 N02 C061 C062 52.7(14) . . . . ?
C051 N02 C061 C062 172.4(9) . . . . ?
C071 N02 C061 C062 -56.3(13) . . . . ?
N02 C061 C062 C063 87.0(12) . . . . ?
N02 C061 C062 C067 -95.8(11) . . . . ?
C067 C062 C063 C064 0 . . . . ?
C061 C062 C063 C064 177.4(8) . . . . ?
C062 C063 C064 C065 0 . . . . ?
C063 C064 C065 C066 0 . . . . ?
C064 C065 C066 C067 0 . . . . ?
C065 C066 C067 C062 0 . . . . ?
C065 C066 C067 C068 178.9(17) . . . . ?
C063 C062 C067 C066 0 . . . . ?
C061 C062 C067 C066 -177.2(9) . . . . ?
C063 C062 C067 C068 -178.8(18) . . . . ?
C061 C062 C067 C068 4.0(19) . . . . ?
C072 N02 C61B C62B 60(2) . . . . ?
C061 N02 C61B C62B -42.0(14) . . . . ?
C81B N02 C61B C62B -64.7(19) . . . . ?
C081 N02 C61B C62B 158(4) . . . . ?
C051 N02 C61B C62B -166.1(9) . . . . ?
C071 N02 C61B C62B 69.6(14) . . . . ?
N02 C61B C62B C63B -78.0(14) . . . . ?
N02 C61B C62B C67B 108.5(12) . . . . ?
C67B C62B C63B C64B 0 . . . . ?
C61B C62B C63B C64B -173.7(10) . . . . ?
C62B C63B C64B C65B 0 . . . . ?
C63B C64B C65B C66B 0 . . . . ?
C64B C65B C66B C67B 0 . . . . ?
C65B C66B C67B C62B 0 . . . . ?
C65B C66B C67B C68B 174(4) . . . . ?
C63B C62B C67B C66B 0 . . . . ?
C61B C62B C67B C66B 173.3(11) . . . . ?
C63B C62B C67B C68B -174(5) . . . . ?
C61B C62B C67B C68B -1(5) . . . . ?
N01 C011 C012 C017 99.9(7) . . . . ?
N01 C011 C012 C013 -84.5(8) . . . . ?
C017 C012 C013 C014 -5.8(13) . . . . ?
C011 C012 C013 C014 178.4(8) . . . . ?
C012 C013 C014 C015 1.4(17) . . . . ?
C013 C014 C015 C016 4(2) . . . . ?
C014 C015 C016 C017 -5(2) . . . . ?
C013 C012 C017 C016 4.7(11) . . . . ?
C011 C012 C017 C016 -179.7(7) . . . . ?
C013 C012 C017 C018 -171.5(8) . . . . ?
C011 C012 C017 C018 4.0(12) . . . . ?
C015 C016 C017 C012 0.7(15) . . . . ?
C015 C016 C017 C018 177.2(11) . . . . ?
N01 C021 C022 C023 -87.3(10) . . . . ?
C22B C021 C022 C023 -150(6) . . . . ?
N01 C021 C022 C027 93.1(10) . . . . ?
C22B C021 C022 C027 31(5) . . . . ?
C027 C022 C023 C024 0 . . . . ?
C021 C022 C023 C024 -179.6(13) . . . . ?
C022 C023 C024 C025 0 . . . . ?
C023 C024 C025 C026 0 . . . . ?
C024 C025 C026 C027 0 . . . . ?
C025 C026 C027 C022 0 . . . . ?
C025 C026 C027 C028 173.6(14) . . . . ?
C023 C022 C027 C026 0 . . . . ?
C021 C022 C027 C026 179.5(14) . . . . ?
C023 C022 C027 C028 -173.3(14) . . . . ?
C021 C022 C027 C028 6.2(15) . . . . ?
C022 C021 C22B C23B 21(4) . . . . ?
N01 C021 C22B C23B -102.3(13) . . . . ?
C022 C021 C22B C27B -150(6) . . . . ?
N01 C021 C22B C27B 86.4(11) . . . . ?
C27B C22B C23B C24B 0 . . . . ?
C021 C22B C23B C24B -170.9(19) . . . . ?
C27B C22B C23B C28B 175.8(18) . . . . ?
C021 C22B C23B C28B 5(2) . . . . ?
C22B C23B C24B C25B 0 . . . . ?
C28B C23B C24B C25B -176.0(17) . . . . ?
C23B C24B C25B C26B 0 . . . . ?
C24B C25B C26B C27B 0 . . . . ?
C25B C26B C27B C22B 0 . . . . ?
C23B C22B C27B C26B 0 . . . . ?
C021 C22B C27B C26B 171.7(18) . . . . ?
C022 C021 N01 C031 -69.0(9) . . . . ?
C22B C021 N01 C031 -54.9(9) . . . . ?
C022 C021 N01 C041 173.3(8) . . . . ?
C22B C021 N01 C041 -172.6(8) . . . . ?
C022 C021 N01 C011 53.0(9) . . . . ?
C22B C021 N01 C011 67.1(8) . . . . ?
C012 C011 N01 C031 -58.5(7) . . . . ?
C012 C011 N01 C041 62.7(7) . . . . ?
C012 C011 N01 C021 179.7(5) . . . . ?
C309 C300 C301 C302 86(5) . . . . ?
C307 C300 C301 C302 -30(14) . . . . ?
C300 C301 C302 C303 -13E1(2) . . . . ?
C300 C301 C302 C304 0E1(3) . . . . ?
C301 C302 C303 C304 160(19) . . . . ?
C301 C302 C303 C305 -18E1(10) . . . . ?
C304 C302 C303 C305 23(9) . . . . ?
C302 C303 C304 C305 53(18) . . . . ?
C305 C303 C304 C302 -53(18) . . . . ?
C301 C302 C304 C303 -15E1(3) . . . . ?
C301 C302 C304 C305 7E1(3) . . . . ?
C303 C302 C304 C305 -144(14) . . . . ?
C303 C304 C305 C306 12E1(2) . . . . ?
C302 C304 C305 C306 14E1(2) . . . . ?
C302 C304 C305 C303 19(7) . . . . ?
C302 C303 C305 C304 -148(12) . . . . ?
C304 C303 C305 C306 -12E1(2) . . . . ?
C302 C303 C305 C306 89(19) . . . . ?
C301 C300 C307 C309 127(13) . . . . ?
C309 C300 C307 C308 3(3) . . . . ?
C301 C300 C307 C308 129(12) . . . . ?
C300 C307 C308 C309 -3(3) . . . . ?
C308 C307 C309 C300 -177(3) . . . . ?
C300 C307 C309 C308 177(3) . . . . ?
C301 C300 C309 C307 -166(4) . . . . ?
C307 C300 C309 C308 -18(19) . . . . ?
C301 C300 C309 C308 176(17) . . . . ?
C307 C308 C309 C300 17(18) . . . . ?
