#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103262.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_7103262
loop_
_publ_author_name
'Ju, Jungjae'
'Park, Mira'
'Suk, Jae-Min'
'Lah, Myoung Soo'
'Jeong, Kyu-Sung'
_publ_section_title
;
 An anion receptor with NH and OH groups for hydrogen bonds.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3546
_journal_page_last               3548
_journal_paper_doi               10.1039/b804284e
_journal_year                    2008
_chemical_formula_moiety
'(C36 H40 N2 O2), (C16 H36 Cl1 N1), (C0.25 H0.5 Cl0.5)'
_chemical_formula_sum            'C52.25 H76.5 Cl1.5 N3 O2'
_chemical_formula_weight         831.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.499(2)
_cell_angle_beta                 90.721(3)
_cell_angle_gamma                111.326(2)
_cell_formula_units_Z            4
_cell_length_a                   16.103(2)
_cell_length_b                   17.066(2)
_cell_length_c                   22.027(3)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.33
_cell_volume                     5128.2(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         17623
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0655
_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)+(0.0601P)²+5.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                12486
_reflns_number_total             17623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804284e.txt
_cod_data_source_block           o7_31tr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.25 H76.50 Cl1.50 N3 O2'
_cod_database_code               7103262
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
Cl1A Cl 0.27035(6) 0.51563(5) 0.06908(4) 0.0520(2) Uani 1 1 d . . .
O1A O 0.2917(2) 0.67166(17) 0.02247(12) 0.0634(7) Uani 1 1 d . . .
H1OA H 0.285(3) 0.629(3) 0.038(2) 0.095 Uiso 1 1 d . . .
O2A O 0.14403(14) 0.32778(15) -0.04618(10) 0.0402(5) Uani 1 1 d . . .
H2OA H 0.180(2) 0.379(3) -0.0137(18) 0.060 Uiso 1 1 d . . .
N1A N 0.42021(15) 0.64306(15) 0.20227(12) 0.0286(5) Uani 1 1 d . . .
H1A H 0.380(2) 0.621(2) 0.1660(15) 0.034 Uiso 1 1 d . . .
N2A N 0.31434(14) 0.42933(15) 0.16427(11) 0.0256(5) Uani 1 1 d . . .
H2A H 0.2905(19) 0.4417(19) 0.1329(14) 0.031 Uiso 1 1 d . . .
C1A C 0.48563(17) 0.73089(18) 0.23492(14) 0.0288(6) Uani 1 1 d . . .
C2A C 0.49810(19) 0.80921(19) 0.22305(15) 0.0329(7) Uani 1 1 d . . .
C3A C 0.5706(2) 0.8905(2) 0.26362(16) 0.0375(7) Uani 1 1 d . . .
H3A H 0.5804 0.9447 0.2569 0.045 Uiso 1 1 calc R . .
C4A C 0.63004(19) 0.89666(19) 0.31396(15) 0.0355(7) Uani 1 1 d . A .
C5A C 0.61531(18) 0.81772(18) 0.32455(14) 0.0324(6) Uani 1 1 d . . .
H5A H 0.6545 0.8206 0.3587 0.039 Uiso 1 1 calc R . .
C6A C 0.54297(18) 0.73394(18) 0.28514(14) 0.0293(6) Uani 1 1 d . . .
C7A C 0.50942(17) 0.64123(18) 0.28245(13) 0.0272(6) Uani 1 1 d . . .
C8A C 0.53538(18) 0.60009(18) 0.31999(14) 0.0306(6) Uani 1 1 d . . .
H8A H 0.5867 0.6356 0.3548 0.037 Uiso 1 1 calc R . .
C9A C 0.48622(18) 0.50870(18) 0.30593(13) 0.0281(6) Uani 1 1 d . . .
H9A H 0.5029 0.4814 0.3317 0.034 Uiso 1 1 calc R . .
C10A C 0.41084(17) 0.45485(17) 0.25317(13) 0.0260(6) Uani 1 1 d . . .
C11A C 0.34683(17) 0.35874(18) 0.22488(13) 0.0256(6) Uani 1 1 d . . .
C12A C 0.33399(18) 0.28261(18) 0.23926(13) 0.0286(6) Uani 1 1 d . . .
H12A H 0.3721 0.2897 0.2760 0.034 Uiso 1 1 calc R . .
C13A C 0.26607(18) 0.19654(18) 0.20042(13) 0.0288(6) Uani 1 1 d . . .
C14A C 0.21112(18) 0.18735(18) 0.14607(13) 0.0280(6) Uani 1 1 d . . .
H14A H 0.1648 0.1285 0.1194 0.034 Uiso 1 1 calc R . .
C15A C 0.22175(17) 0.26099(17) 0.12969(13) 0.0249(6) Uani 1 1 d . . .
C16A C 0.29004(17) 0.34708(17) 0.17010(13) 0.0250(6) Uani 1 1 d . . .
C17A C 0.38639(17) 0.49452(17) 0.21430(13) 0.0253(6) Uani 1 1 d . . .
C18A C 0.43447(18) 0.58837(18) 0.23027(13) 0.0268(6) Uani 1 1 d . . .
C19A C 0.4359(2) 0.8004(2) 0.17145(16) 0.0372(7) Uani 1 1 d . . .
C20A C 0.3781(2) 0.7832(2) 0.12818(17) 0.0462(8) Uani 1 1 d . . .
C21A C 0.3027(3) 0.7567(3) 0.07529(19) 0.0676(12) Uani 1 1 d . . .
C22A C 0.16725(17) 0.25332(17) 0.07368(13) 0.0255(6) Uani 1 1 d . . .
C23A C 0.12717(18) 0.25770(18) 0.02990(13) 0.0281(6) Uani 1 1 d . . .
C24A C 0.07924(19) 0.2709(2) -0.02086(14) 0.0355(7) Uani 1 1 d . . .
C25A C 0.7068(2) 0.9904(2) 0.35722(17) 0.0425(8) Uani 1 1 d D . .
C261 C 0.7590(4) 1.0357(4) 0.3157(3) 0.083(2) Uani 0.784(7) 1 d P A 1
H26A H 0.7197 1.0519 0.2926 0.124 Uiso 0.784(7) 1 calc PR A 1
H26B H 0.7804 0.9931 0.2828 0.124 Uiso 0.784(7) 1 calc PR A 1
H26C H 0.8109 1.0919 0.3445 0.124 Uiso 0.784(7) 1 calc PR A 1
C271 C 0.6638(3) 1.0534(3) 0.4060(3) 0.0672(18) Uani 0.784(7) 1 d P A 1
H27A H 0.6323 1.0238 0.4343 0.101 Uiso 0.784(7) 1 calc PR A 1
H27B H 0.6206 1.0619 0.3801 0.101 Uiso 0.784(7) 1 calc PR A 1
H27C H 0.7117 1.1136 0.4342 0.101 Uiso 0.784(7) 1 calc PR A 1
C281 C 0.7741(3) 0.9837(3) 0.4042(3) 0.0557(16) Uani 0.784(7) 1 d P A 1
H28A H 0.8217 1.0452 0.4300 0.084 Uiso 0.784(7) 1 calc PR A 1
H28B H 0.8015 0.9420 0.3775 0.084 Uiso 0.784(7) 1 calc PR A 1
H28C H 0.7416 0.9595 0.4348 0.084 Uiso 0.784(7) 1 calc PR A 1
C262 C 0.7155(14) 1.0614(11) 0.3251(9) 0.052(5) Uiso 0.216(7) 1 d PD A 2
H26D H 0.6667 1.0833 0.3347 0.078 Uiso 0.216(7) 1 calc PR A 2
H26E H 0.7111 1.0306 0.2767 0.078 Uiso 0.216(7) 1 calc PR A 2
H26F H 0.7742 1.1141 0.3442 0.078 Uiso 0.216(7) 1 calc PR A 2
C272 C 0.6927(13) 1.0199(14) 0.4204(9) 0.062(6) Uiso 0.216(7) 1 d P A 2
H27D H 0.7414 1.0802 0.4475 0.092 Uiso 0.216(7) 1 calc PR A 2
H27E H 0.6919 0.9753 0.4383 0.092 Uiso 0.216(7) 1 calc PR A 2
H27F H 0.6344 1.0260 0.4215 0.092 Uiso 0.216(7) 1 calc PR A 2
C282 C 0.7955(11) 0.9744(12) 0.3482(10) 0.057(5) Uiso 0.216(7) 1 d P A 2
H28D H 0.8474 1.0321 0.3749 0.085 Uiso 0.216(7) 1 calc PR A 2
H28E H 0.8013 0.9542 0.3010 0.085 Uiso 0.216(7) 1 calc PR A 2
H28F H 0.7938 0.9266 0.3631 0.085 Uiso 0.216(7) 1 calc PR A 2
C29A C 0.2559(2) 0.11250(19) 0.21498(15) 0.0357(7) Uani 1 1 d . . .
C30A C 0.2705(3) 0.1389(2) 0.28982(17) 0.0558(9) Uani 1 1 d . . .
H30A H 0.2285 0.1667 0.3101 0.084 Uiso 1 1 calc R . .
H30B H 0.3330 0.1836 0.3098 0.084 Uiso 1 1 calc R . .
H30C H 0.2595 0.0835 0.2977 0.084 Uiso 1 1 calc R . .
C31A C 0.3285(3) 0.0784(2) 0.18560(19) 0.0578(10) Uani 1 1 d . . .
H31A H 0.3244 0.0256 0.1951 0.087 Uiso 1 1 calc R . .
H31B H 0.3886 0.1284 0.2057 0.087 Uiso 1 1 calc R . .
H31C H 0.3189 0.0593 0.1372 0.087 Uiso 1 1 calc R . .
C32A C 0.1632(3) 0.0336(2) 0.1839(2) 0.0720(13) Uani 1 1 d . . .
H32A H 0.1161 0.0551 0.2015 0.108 Uiso 1 1 calc R . .
H32B H 0.1596 -0.0179 0.1949 0.108 Uiso 1 1 calc R . .
H32C H 0.1542 0.0129 0.1353 0.108 Uiso 1 1 calc R . .
C33A C 0.3247(5) 0.8259(3) 0.0435(3) 0.129(3) Uani 1 1 d . . .
H33A H 0.3849 0.8371 0.0312 0.193 Uiso 1 1 calc R . .
H33B H 0.3239 0.8842 0.0756 0.193 Uiso 1 1 calc R . .
H33C H 0.2794 0.8007 0.0035 0.193 Uiso 1 1 calc R . .
C34A C 0.2182(3) 0.7461(5) 0.1045(3) 0.143(3) Uani 1 1 d . . .
H34A H 0.1671 0.7258 0.0696 0.215 Uiso 1 1 calc R . .
H34B H 0.2255 0.8055 0.1401 0.215 Uiso 1 1 calc R . .
H34C H 0.2065 0.6999 0.1230 0.215 Uiso 1 1 calc R . .
C35A C 0.0166(2) 0.3182(3) 0.01177(18) 0.0552(9) Uani 1 1 d . . .
H35A H 0.0521 0.3763 0.0503 0.083 Uiso 1 1 calc R . .
H35B H -0.0303 0.2774 0.0266 0.083 Uiso 1 1 calc R . .
H35C H -0.0119 0.3313 -0.0207 0.083 Uiso 1 1 calc R . .
C36A C 0.0278(3) 0.1801(2) -0.08047(17) 0.0635(11) Uani 1 1 d . . .
H36A H -0.0023 0.1912 -0.1134 0.095 Uiso 1 1 calc R . .
H36B H -0.0177 0.1377 -0.0660 0.095 Uiso 1 1 calc R . .
H36C H 0.0701 0.1527 -0.1006 0.095 Uiso 1 1 calc R . .
Cl1B Cl 0.80892(6) 0.53476(6) 0.37245(5) 0.0646(3) Uani 1 1 d . . .
O1B O 0.85065(16) 0.71571(16) 0.50672(12) 0.0482(6) Uani 1 1 d . . .
H1OB H 0.839(3) 0.665(3) 0.471(2) 0.072 Uiso 1 1 d . . .
O2B O 0.67718(15) 0.36745(15) 0.40116(10) 0.0413(5) Uani 1 1 d . . .
H2OB H 0.717(2) 0.415(3) 0.3931(18) 0.062 Uiso 1 1 d . . .
N1B N 1.00676(16) 0.61865(16) 0.33305(11) 0.0300(5) Uani 1 1 d . . .
H1B H 0.959(2) 0.611(2) 0.3491(15) 0.036 Uiso 1 1 d . . .
N2B N 0.89610(15) 0.40064(16) 0.26775(11) 0.0297(5) Uani 1 1 d . . .
H2B H 0.863(2) 0.424(2) 0.2932(15) 0.036 Uiso 1 1 d . . .
C1B C 1.07699(18) 0.70165(19) 0.34687(13) 0.0282(6) Uani 1 1 d . . .
C2B C 1.08683(18) 0.79082(19) 0.39018(14) 0.0307(6) Uani 1 1 d . . .
C3B C 1.16524(18) 0.86392(19) 0.39450(14) 0.0316(6) Uani 1 1 d . . .
H3B H 1.1729 0.9249 0.4235 0.038 Uiso 1 1 calc R . .
C4B C 1.23377(18) 0.85200(19) 0.35797(14) 0.0316(6) Uani 1 1 d . . .
C5B C 1.22300(18) 0.7624(2) 0.31605(14) 0.0318(6) Uani 1 1 d . . .
H5B H 1.2690 0.7528 0.2913 0.038 Uiso 1 1 calc R . .
C6B C 1.14533(18) 0.68687(19) 0.31022(13) 0.0283(6) Uani 1 1 d . . .
C7B C 1.11308(18) 0.58719(19) 0.27179(13) 0.0278(6) Uani 1 1 d . . .
C8B C 1.14895(18) 0.5298(2) 0.22561(13) 0.0313(6) Uani 1 1 d . . .
H8B H 1.2066 0.5561 0.2148 0.038 Uiso 1 1 calc R . .
C9B C 1.10023(18) 0.4360(2) 0.19642(13) 0.0306(6) Uani 1 1 d . . .
H9B H 1.1240 0.3973 0.1650 0.037 Uiso 1 1 calc R . .
C10B C 1.01482(18) 0.39657(18) 0.21272(13) 0.0267(6) Uani 1 1 d . . .
C11B C 0.94699(18) 0.30353(19) 0.19063(13) 0.0285(6) Uani 1 1 d . . .
C12B C 0.93963(19) 0.21635(19) 0.14453(14) 0.0327(7) Uani 1 1 d . . .
H12B H 0.9871 0.2114 0.1201 0.039 Uiso 1 1 calc R . .
C13B C 0.8635(2) 0.1374(2) 0.13433(14) 0.0362(7) Uani 1 1 d . . .
C14B C 0.7949(2) 0.1466(2) 0.17179(15) 0.0379(7) Uani 1 1 d . . .
H14B H 0.7432 0.0925 0.1652 0.045 Uiso 1 1 calc R . .
C15B C 0.79937(19) 0.23127(19) 0.21792(14) 0.0339(7) Uani 1 1 d . . .
C16B C 0.87569(18) 0.30923(19) 0.22608(13) 0.0292(6) Uani 1 1 d . . .
C17B C 0.97925(17) 0.45360(19) 0.25952(13) 0.0272(6) Uani 1 1 d . . .
C18B C 1.02789(17) 0.54911(18) 0.28797(13) 0.0269(6) Uani 1 1 d . . .
C19B C 1.01603(19) 0.80117(18) 0.42768(14) 0.0312(6) Uani 1 1 d . . .
C20B C 0.95303(19) 0.80012(19) 0.45599(14) 0.0339(7) Uani 1 1 d . . .
C21B C 0.8743(2) 0.7936(2) 0.49072(15) 0.0380(7) Uani 1 1 d . . .
C22B C 0.73118(19) 0.24269(19) 0.25755(14) 0.0344(7) Uani 1 1 d . . .
C23B C 0.68126(19) 0.26366(19) 0.29432(14) 0.0326(6) Uani 1 1 d . . .
C24B C 0.62240(18) 0.29391(19) 0.33995(14) 0.0314(6) Uani 1 1 d . . .
C25B C 1.31895(19) 0.9344(2) 0.36233(15) 0.0355(7) Uani 1 1 d . . .
C26B C 1.3160(2) 1.0274(2) 0.40692(17) 0.0449(8) Uani 1 1 d . . .
H26G H 1.2608 1.0306 0.3908 0.067 Uiso 1 1 calc R . .
H26H H 1.3692 1.0779 0.4056 0.067 Uiso 1 1 calc R . .
H26I H 1.3160 1.0331 0.4529 0.067 Uiso 1 1 calc R . .
C27B C 1.4029(2) 0.9288(2) 0.39016(19) 0.0509(9) Uani 1 1 d . . .
H27G H 1.3984 0.9307 0.4350 0.076 Uiso 1 1 calc R . .
H27H H 1.4571 0.9811 0.3924 0.076 Uiso 1 1 calc R . .
H27I H 1.4070 0.8708 0.3609 0.076 Uiso 1 1 calc R . .
C28B C 1.3268(2) 0.9317(2) 0.29226(16) 0.0476(8) Uani 1 1 d . . .
H28G H 1.3337 0.8749 0.2636 0.071 Uiso 1 1 calc R . .
H28H H 1.3796 0.9856 0.2951 0.071 Uiso 1 1 calc R . .
H28I H 1.2719 0.9327 0.2734 0.071 Uiso 1 1 calc R . .
C29B C 0.8509(2) 0.0416(2) 0.08180(16) 0.0475(8) Uani 1 1 d . . .
C30B C 0.9382(3) 0.0366(3) 0.0633(3) 0.0984(19) Uani 1 1 d . . .
H30D H 0.9794 0.0529 0.1034 0.148 Uiso 1 1 calc R . .
H30E H 0.9657 0.0799 0.0431 0.148 Uiso 1 1 calc R . .
H30F H 0.9268 -0.0264 0.0313 0.148 Uiso 1 1 calc R . .
C31B C 0.7892(6) 0.0213(4) 0.0203(3) 0.171(4) Uani 1 1 d . . .
H31D H 0.8221 0.0601 -0.0020 0.256 Uiso 1 1 calc R . .
H31E H 0.7362 0.0346 0.0335 0.256 Uiso 1 1 calc R . .
H31F H 0.7693 -0.0441 -0.0104 0.256 Uiso 1 1 calc R . .
C32B C 0.8052(4) -0.0327(3) 0.1047(3) 0.118(2) Uani 1 1 d . . .
H32D H 0.8007 -0.0923 0.0707 0.177 Uiso 1 1 calc R . .
H32E H 0.7444 -0.0356 0.1117 0.177 Uiso 1 1 calc R . .
H32F H 0.8406 -0.0191 0.1467 0.177 Uiso 1 1 calc R . .
C33B C 0.7940(2) 0.7824(3) 0.4460(2) 0.0595(10) Uani 1 1 d . . .
H33D H 0.7776 0.7258 0.4049 0.089 Uiso 1 1 calc R . .
H33E H 0.8105 0.8359 0.4348 0.089 Uiso 1 1 calc R . .
H33F H 0.7424 0.7783 0.4694 0.089 Uiso 1 1 calc R . .
C34B C 0.8994(3) 0.8775(2) 0.55674(18) 0.0601(10) Uani 1 1 d . . .
H34D H 0.8478 0.8708 0.5803 0.090 Uiso 1 1 calc R . .
H34E H 0.9154 0.9333 0.5485 0.090 Uiso 1 1 calc R . .
H34F H 0.9513 0.8827 0.5841 0.090 Uiso 1 1 calc R . .
C35B C 0.5669(2) 0.3288(2) 0.30870(17) 0.0458(8) Uani 1 1 d . . .
H35D H 0.5272 0.3485 0.3390 0.069 Uiso 1 1 calc R . .
H35E H 0.5300 0.2791 0.2662 0.069 Uiso 1 1 calc R . .
H35F H 0.6076 0.3814 0.3008 0.069 Uiso 1 1 calc R . .
C36B C 0.5621(2) 0.2168(2) 0.35780(17) 0.0474(8) Uani 1 1 d . . .
H36D H 0.5998 0.1989 0.3807 0.071 Uiso 1 1 calc R . .
H36E H 0.5250 0.1633 0.3170 0.071 Uiso 1 1 calc R . .
H36F H 0.5226 0.2384 0.3873 0.071 Uiso 1 1 calc R . .
N1C N 0.21660(16) 0.48866(17) 0.41167(12) 0.0379(6) Uani 1 1 d . . .
C1C C 0.1596(2) 0.4078(2) 0.34781(16) 0.0497(9) Uani 1 1 d . D .
H1C1 H 0.1299 0.4308 0.3229 0.060 Uiso 1 1 calc R . .
H1C2 H 0.2007 0.3846 0.3202 0.060 Uiso 1 1 calc R . .
C2C C 0.0877(3) 0.3275(3) 0.3550(2) 0.0753(13) Uani 1 1 d . . .
H2C1 H 0.1098 0.3199 0.3937 0.090 Uiso 1 1 calc R D .
H2C2 H 0.0331 0.3408 0.3639 0.090 Uiso 1 1 calc R . .
C3C C 0.0635(3) 0.2408(3) 0.2946(2) 0.0733(12) Uani 1 1 d . D .
H3C1 H 0.1174 0.2256 0.2886 0.088 Uiso 1 1 calc R . .
H3C2 H 0.0483 0.2516 0.2556 0.088 Uiso 1 1 calc R . .
C4C C -0.0140(3) 0.1586(3) 0.2946(3) 0.0927(15) Uani 1 1 d . . .
H4C1 H -0.0013 0.1486 0.3340 0.139 Uiso 1 1 calc R D .
H4C2 H -0.0217 0.1036 0.2542 0.139 Uiso 1 1 calc R . .
H4C3 H -0.0696 0.1697 0.2954 0.139 Uiso 1 1 calc R . .
C5C C 0.2810(2) 0.5610(2) 0.39102(15) 0.0398(7) Uani 1 1 d . D .
H5C1 H 0.3135 0.5311 0.3581 0.048 Uiso 1 1 calc R . .
H5C2 H 0.2443 0.5804 0.3680 0.048 Uiso 1 1 calc R . .
C6C C 0.3504(2) 0.6466(2) 0.44581(17) 0.0448(8) Uani 1 1 d . . .
H6C1 H 0.3963 0.6307 0.4630 0.054 Uiso 1 1 calc R D .
H6C2 H 0.3205 0.6717 0.4831 0.054 Uiso 1 1 calc R . .
C7C C 0.3962(2) 0.7190(2) 0.41953(17) 0.0458(8) Uani 1 1 d . D .
H7C1 H 0.4151 0.6896 0.3770 0.055 Uiso 1 1 calc R . .
H7C2 H 0.3519 0.7424 0.4099 0.055 Uiso 1 1 calc R . .
C8C C 0.4777(2) 0.7994(3) 0.4674(2) 0.0599(10) Uani 1 1 d . . .
H8C1 H 0.4592 0.8301 0.5091 0.090 Uiso 1 1 calc R D .
H8C2 H 0.5045 0.8435 0.4476 0.090 Uiso 1 1 calc R . .
H8C3 H 0.5224 0.7770 0.4766 0.090 Uiso 1 1 calc R . .
C9C C 0.2680(2) 0.4591(2) 0.45103(15) 0.0398(7) Uani 1 1 d . C .
H9C1 H 0.3016 0.5133 0.4934 0.048 Uiso 1 1 calc R . .
H9C2 H 0.2232 0.4118 0.4627 0.048 Uiso 1 1 calc R . .
C10C C 0.3343(2) 0.4206(2) 0.41731(17) 0.0542(9) Uani 1 1 d D . .
H10A H 0.3061 0.3795 0.3700 0.065 Uiso 1 1 calc R B 1
H10B H 0.3884 0.4728 0.4177 0.065 Uiso 1 1 calc R B 1
C11C C 0.3652(3) 0.3682(3) 0.4463(2) 0.0419(13) Uani 0.756(8) 1 d P C 1
H11A H 0.4146 0.3547 0.4243 0.050 Uiso 0.756(8) 1 calc PR C 1
H11B H 0.3144 0.3084 0.4369 0.050 Uiso 0.756(8) 1 calc PR C 1
C12C C 0.3983(3) 0.4198(3) 0.5206(2) 0.0468(14) Uani 0.756(8) 1 d P C 1
H12C H 0.4448 0.4814 0.5306 0.070 Uiso 0.756(8) 1 calc PR C 1
H12D H 0.4243 0.3857 0.5363 0.070 Uiso 0.756(8) 1 calc PR C 1
H12E H 0.3475 0.4259 0.5432 0.070 Uiso 0.756(8) 1 calc PR C 1
C21C C 0.3673(10) 0.4173(11) 0.4875(8) 0.047(4) Uiso 0.244(8) 1 d PD C 2
H21A H 0.4089 0.4798 0.5197 0.057 Uiso 0.244(8) 1 calc PR C 2
H21B H 0.3143 0.3951 0.5079 0.057 Uiso 0.244(8) 1 calc PR C 2
C22C C 0.4159(10) 0.3510(10) 0.4702(8) 0.058(5) Uiso 0.244(8) 1 d PD C 2
H22A H 0.3714 0.2872 0.4463 0.087 Uiso 0.244(8) 1 calc PR C 2
H22B H 0.4472 0.3576 0.5114 0.087 Uiso 0.244(8) 1 calc PR C 2
H22C H 0.4600 0.3660 0.4419 0.087 Uiso 0.244(8) 1 calc PR C 2
C13C C 0.1600(2) 0.5277(3) 0.46033(17) 0.0501(9) Uani 0.881(7) 1 d P D 1
H13A H 0.1241 0.4800 0.4755 0.060 Uiso 0.881(7) 1 calc PR D 1
H13B H 0.2020 0.5813 0.5000 0.060 Uiso 0.881(7) 1 calc PR D 1
C14C C 0.0973(3) 0.5578(3) 0.43440(18) 0.0476(12) Uani 0.881(7) 1 d P D 1
H14C H 0.0453 0.5029 0.4027 0.057 Uiso 0.881(7) 1 calc PR D 1
H14D H 0.1290 0.5950 0.4101 0.057 Uiso 0.881(7) 1 calc PR D 1
C15C C 0.0627(2) 0.6161(2) 0.49257(18) 0.0508(9) Uani 0.881(7) 1 d P D 1
H15A H 0.0079 0.6185 0.4739 0.061 Uiso 0.881(7) 1 calc PR D 1
H15B H 0.0443 0.5839 0.5222 0.061 Uiso 0.881(7) 1 calc PR D 1
C16C C 0.1274(4) 0.7117(3) 0.5334(3) 0.0733(15) Uani 0.881(7) 1 d P D 1
H16A H 0.1795 0.7107 0.5561 0.110 Uiso 0.881(7) 1 calc PR D 1
H16B H 0.0977 0.7439 0.5667 0.110 Uiso 0.881(7) 1 calc PR D 1
H16C H 0.1481 0.7441 0.5046 0.110 Uiso 0.881(7) 1 calc PR D 1
C23C C 0.1600(2) 0.5277(3) 0.46033(17) 0.0501(9) Uani 0.119(7) 1 d PD D 2
H23A H 0.0964 0.4825 0.4430 0.060 Uiso 0.119(7) 1 calc PR D 2
H23B H 0.1780 0.5263 0.5029 0.060 Uiso 0.119(7) 1 calc PR D 2
C24C C 0.1588(11) 0.6186(11) 0.4776(11) 0.024(7) Uiso 0.119(7) 1 d PD D 2
H24A H 0.1728 0.6370 0.4402 0.029 Uiso 0.119(7) 1 calc PR D 2
H24B H 0.2055 0.6649 0.5174 0.029 Uiso 0.119(7) 1 calc PR D 2
C25C C 0.0627(2) 0.6161(2) 0.49257(18) 0.0508(9) Uani 0.119(7) 1 d PD D 2
H25A H 0.0348 0.5731 0.5136 0.061 Uiso 0.119(7) 1 calc PR D 2
H25B H 0.0214 0.5983 0.4515 0.061 Uiso 0.119(7) 1 calc PR D 2
C26C C 0.088(3) 0.7206(17) 0.543(2) 0.090(17) Uiso 0.119(7) 1 d PD D 2
H26J H 0.1219 0.7336 0.5852 0.135 Uiso 0.119(7) 1 calc PR D 2
H26K H 0.0319 0.7307 0.5510 0.135 Uiso 0.119(7) 1 calc PR D 2
H26L H 0.1245 0.7618 0.5236 0.135 Uiso 0.119(7) 1 calc PR D 2
N1D N 0.28821(19) 0.44642(18) 0.84908(12) 0.0421(6) Uani 1 1 d . . .
C1D C 0.2421(3) 0.3643(2) 0.78297(15) 0.0514(9) Uani 1 1 d . . .
H1D1 H 0.2203 0.3859 0.7527 0.062 Uiso 1 1 calc R . .
H1D2 H 0.2878 0.3411 0.7629 0.062 Uiso 1 1 calc R . .
C2D C 0.1634(3) 0.2848(3) 0.78607(17) 0.0624(10) Uani 1 1 d . . .
H2D1 H 0.1850 0.2600 0.8141 0.075 Uiso 1 1 calc R . .
H2D2 H 0.1178 0.3072 0.8072 0.075 Uiso 1 1 calc R . .
C3D C 0.1203(4) 0.2090(3) 0.7178(2) 0.0915(15) Uani 1 1 d . . .
H3D1 H 0.1660 0.1863 0.6973 0.110 Uiso 1 1 calc R . .
H3D2 H 0.1006 0.2348 0.6897 0.110 Uiso 1 1 calc R . .
C4D C 0.0394(4) 0.1282(4) 0.7180(2) 0.115(2) Uani 1 1 d . . .
H4D1 H 0.0584 0.1016 0.7452 0.172 Uiso 1 1 calc R . .
H4D2 H 0.0148 0.0810 0.6722 0.172 Uiso 1 1 calc R . .
H4D3 H -0.0072 0.1496 0.7368 0.172 Uiso 1 1 calc R . .
C5D C 0.3298(2) 0.4202(2) 0.89676(15) 0.0410(7) Uani 1 1 d . . .
H5D1 H 0.2812 0.3695 0.9029 0.049 Uiso 1 1 calc R . .
H5D2 H 0.3525 0.4740 0.9407 0.049 Uiso 1 1 calc R . .
C6D C 0.4069(2) 0.3897(3) 0.87614(18) 0.0536(9) Uani 1 1 d . . .
H6D1 H 0.4606 0.4430 0.8777 0.064 Uiso 1 1 calc R . .
H6D2 H 0.3884 0.3416 0.8297 0.064 Uiso 1 1 calc R . .
C7D C 0.4310(3) 0.3514(3) 0.92279(19) 0.0570(10) Uani 1 1 d . . .
H7D1 H 0.4899 0.3465 0.9161 0.068 Uiso 1 1 calc R . .
H7D2 H 0.4378 0.3951 0.9696 0.068 Uiso 1 1 calc R . .
C8D C 0.3603(3) 0.2577(3) 0.9114(3) 0.0884(15) Uani 1 1 d . . .
H8D1 H 0.3045 0.2639 0.9249 0.133 Uiso 1 1 calc R . .
H8D2 H 0.3826 0.2322 0.9378 0.133 Uiso 1 1 calc R . .
H8D3 H 0.3479 0.2161 0.8639 0.133 Uiso 1 1 calc R . .
C9D C 0.2199(2) 0.4815(2) 0.88478(15) 0.0415(8) Uani 1 1 d . . .
H9D1 H 0.1766 0.4320 0.8953 0.050 Uiso 1 1 calc R . .
H9D2 H 0.2528 0.5346 0.9278 0.050 Uiso 1 1 calc R . .
C10D C 0.1659(3) 0.5117(3) 0.84802(17) 0.0574(10) Uani 1 1 d . . .
H10C H 0.1364 0.4618 0.8030 0.069 Uiso 1 1 calc R . .
H10D H 0.2066 0.5674 0.8428 0.069 Uiso 1 1 calc R . .
C11D C 0.0939(3) 0.5329(3) 0.88854(19) 0.0665(12) Uani 1 1 d . . .
H11D H 0.1232 0.5737 0.9356 0.080 Uiso 1 1 calc R . .
H11E H 0.0690 0.5671 0.8714 0.080 Uiso 1 1 calc R . .
C12D C 0.0167(3) 0.4479(4) 0.8862(3) 0.0898(15) Uani 1 1 d . . .
H12F H -0.0102 0.4050 0.8396 0.135 Uiso 1 1 calc R . .
H12G H -0.0293 0.4659 0.9094 0.135 Uiso 1 1 calc R . .
H12H H 0.0396 0.4176 0.9081 0.135 Uiso 1 1 calc R . .
C13D C 0.3599(3) 0.5200(2) 0.83389(17) 0.0510(9) Uani 1 1 d . . .
H13C H 0.3986 0.4920 0.8068 0.061 Uiso 1 1 calc R . .
H13D H 0.3292 0.5388 0.8061 0.061 Uiso 1 1 calc R . .
C14D C 0.4203(3) 0.6058(3) 0.89360(19) 0.0585(10) Uani 1 1 d . . .
H14E H 0.4605 0.5904 0.9173 0.070 Uiso 1 1 calc R . .
H14F H 0.3827 0.6295 0.9249 0.070 Uiso 1 1 calc R . .
C15D C 0.4770(3) 0.6797(3) 0.8716(2) 0.0713(12) Uani 1 1 d . . .
H15C H 0.5022 0.6510 0.8324 0.086 Uiso 1 1 calc R . .
H15D H 0.4374 0.7048 0.8575 0.086 Uiso 1 1 calc R . .
C16D C 0.5536(3) 0.7582(3) 0.9252(3) 0.0963(16) Uani 1 1 d . . .
H16D H 0.5295 0.7858 0.9648 0.144 Uiso 1 1 calc R . .
H16E H 0.5854 0.8051 0.9089 0.144 Uiso 1 1 calc R . .
H16F H 0.5959 0.7348 0.9369 0.144 Uiso 1 1 calc R . .
C1E C 0.5545(7) 0.0852(7) 0.1030(6) 0.094(4) Uani 0.50 1 d PD . .
H1E1 H 0.5397 0.1383 0.1298 0.112 Uiso 0.50 1 calc PR . .
H1E2 H 0.6187 0.1096 0.0979 0.112 Uiso 0.50 1 calc PR . .
Cl1E Cl 0.5404(5) 0.0170(6) 0.1426(5) 0.330(5) Uani 0.50 1 d PD . .
Cl2E Cl 0.4914(8) 0.0303(5) 0.0310(5) 0.325(5) Uani 0.50 1 d PD . .
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
C1A N1A C18A 108.1(2) . . ?
C16A N2A C17A 108.0(2) . . ?
N1A C1A C2A 128.2(3) . . ?
N1A C1A C6A 109.8(2) . . ?
C2A C1A C6A 122.1(3) . . ?
C3A C2A C1A 116.5(3) . . ?
C3A C2A C19A 125.0(3) . . ?
C1A C2A C19A 118.5(3) . . ?
C2A C3A C4A 123.5(3) . . ?
C5A C4A C3A 118.5(3) . . ?
C5A C4A C25A 122.0(3) . . ?
C3A C4A C25A 119.4(3) . . ?
C4A C5A C6A 120.4(3) . . ?
C5A C6A C1A 119.1(3) . . ?
C5A C6A C7A 134.5(3) . . ?
C1A C6A C7A 106.4(2) . . ?
C18A C7A C8A 120.2(2) . . ?
C18A C7A C6A 105.7(2) . . ?
C8A C7A C6A 134.1(2) . . ?
C9A C8A C7A 119.8(2) . . ?
C8A C9A C10A 120.4(3) . . ?
C17A C10A C9A 120.1(2) . . ?
C17A C10A C11A 105.4(2) . . ?
C9A C10A C11A 134.4(2) . . ?
C12A C11A C16A 119.1(2) . . ?
C12A C11A C10A 134.7(2) . . ?
C16A C11A C10A 106.2(2) . . ?
C13A C12A C11A 120.7(3) . . ?
C12A C13A C14A 118.7(2) . . ?
C12A C13A C29A 119.9(2) . . ?
C14A C13A C29A 121.3(2) . . ?
C15A C14A C13A 122.6(2) . . ?
C14A C15A C16A 117.5(2) . . ?
C14A C15A C22A 123.8(2) . . ?
C16A C15A C22A 118.7(2) . . ?
N2A C16A C15A 128.7(2) . . ?
N2A C16A C11A 109.8(2) . . ?
C15A C16A C11A 121.5(2) . . ?
N2A C17A C18A 130.2(2) . . ?
N2A C17A C10A 110.5(2) . . ?
C18A C17A C10A 119.3(2) . . ?
N1A C18A C17A 129.8(2) . . ?
N1A C18A C7A 110.1(2) . . ?
C17A C18A C7A 120.1(2) . . ?
C20A C19A C2A 172.4(3) . . ?
C19A C20A C21A 176.3(4) . . ?
O1A C21A C20A 109.2(3) . . ?
O1A C21A C34A 109.8(4) . . ?
C20A C21A C34A 108.5(4) . . ?
O1A C21A C33A 104.9(4) . . ?
C20A C21A C33A 111.5(4) . . ?
C34A C21A C33A 112.9(5) . . ?
C23A C22A C15A 172.5(3) . . ?
C22A C23A C24A 175.5(3) . . ?
O2A C24A C23A 109.3(2) . . ?
O2A C24A C36A 105.8(3) . . ?
C23A C24A C36A 111.4(3) . . ?
O2A C24A C35A 109.5(2) . . ?
C23A C24A C35A 109.1(2) . . ?
C36A C24A C35A 111.8(3) . . ?
C272 C25A C261 135.0(9) . . ?
C272 C25A C4A 109.9(9) . . ?
C261 C25A C4A 111.8(3) . . ?
C272 C25A C282 114.6(12) . . ?
C261 C25A C282 68.9(7) . . ?
C4A C25A C282 105.6(7) . . ?
C272 C25A C281 68.2(10) . . ?
C261 C25A C281 108.6(4) . . ?
C4A C25A C281 113.3(3) . . ?
C282 C25A C281 47.6(7) . . ?
C272 C25A C271 38.5(9) . . ?
C261 C25A C271 110.7(4) . . ?
C4A C25A C271 108.1(3) . . ?
C282 C25A C271 143.2(7) . . ?
C281 C25A C271 104.2(4) . . ?
C272 C25A C262 113.3(12) . . ?
C261 C25A C262 35.3(6) . . ?
C4A C25A C262 109.4(7) . . ?
C282 C25A C262 103.5(10) . . ?
C281 C25A C262 133.4(8) . . ?
C271 C25A C262 78.9(7) . . ?
C32A C29A C30A 108.3(3) . . ?
C32A C29A C31A 108.8(3) . . ?
C30A C29A C31A 108.5(3) . . ?
C32A C29A C13A 112.4(3) . . ?
C30A C29A C13A 111.1(2) . . ?
C31A C29A C13A 107.8(2) . . ?
C1B N1B C18B 108.4(2) . . ?
C17B N2B C16B 108.1(2) . . ?
N1B C1B C2B 129.1(2) . . ?
N1B C1B C6B 109.7(2) . . ?
C2B C1B C6B 121.2(2) . . ?
C3B C2B C1B 117.4(2) . . ?
C3B C2B C19B 124.1(2) . . ?
C1B C2B C19B 118.6(2) . . ?
C2B C3B C4B 123.0(3) . . ?
C5B C4B C3B 118.5(3) . . ?
C5B C4B C25B 119.6(2) . . ?
C3B C4B C25B 122.0(2) . . ?
C6B C5B C4B 120.5(2) . . ?
C5B C6B C1B 119.5(2) . . ?
C5B C6B C7B 134.3(2) . . ?
C1B C6B C7B 106.2(2) . . ?
C18B C7B C8B 120.6(3) . . ?
C18B C7B C6B 105.7(2) . . ?
C8B C7B C6B 133.6(2) . . ?
C9B C8B C7B 119.6(2) . . ?
C8B C9B C10B 120.4(2) . . ?
C17B C10B C9B 120.2(2) . . ?
C17B C10B C11B 105.6(2) . . ?
C9B C10B C11B 134.2(2) . . ?
C12B C11B C16B 118.7(3) . . ?
C12B C11B C10B 134.4(2) . . ?
C16B C11B C10B 106.9(2) . . ?
C13B C12B C11B 120.5(2) . . ?
C12B C13B C14B 118.6(3) . . ?
C12B C13B C29B 122.0(3) . . ?
C14B C13B C29B 119.4(3) . . ?
C15B C14B C13B 122.9(3) . . ?
C14B C15B C16B 117.2(2) . . ?
C14B C15B C22B 124.1(3) . . ?
C16B C15B C22B 118.7(2) . . ?
N2B C16B C15B 128.6(2) . . ?
N2B C16B C11B 109.2(2) . . ?
C15B C16B C11B 122.2(2) . . ?
N2B C17B C18B 130.5(2) . . ?
N2B C17B C10B 110.1(2) . . ?
C18B C17B C10B 119.4(2) . . ?
N1B C18B C17B 130.2(2) . . ?
N1B C18B C7B 110.0(2) . . ?
C17B C18B C7B 119.8(2) . . ?
C20B C19B C2B 173.3(3) . . ?
C19B C20B C21B 176.8(3) . . ?
O1B C21B C20B 109.0(2) . . ?
O1B C21B C34B 106.1(3) . . ?
C20B C21B C34B 110.3(3) . . ?
O1B C21B C33B 109.6(3) . . ?
C20B C21B C33B 110.1(3) . . ?
C34B C21B C33B 111.7(3) . . ?
C23B C22B C15B 171.8(3) . . ?
C22B C23B C24B 177.3(3) . . ?
O2B C24B C23B 109.2(2) . . ?
O2B C24B C36B 106.4(2) . . ?
C23B C24B C36B 111.3(2) . . ?
O2B C24B C35B 109.0(2) . . ?
C23B C24B C35B 109.5(2) . . ?
C36B C24B C35B 111.4(2) . . ?
C27B C25B C26B 108.7(3) . . ?
C27B C25B C28B 109.1(3) . . ?
C26B C25B C28B 107.8(2) . . ?
C27B C25B C4B 109.8(2) . . ?
C26B C25B C4B 112.2(2) . . ?
C28B C25B C4B 109.2(2) . . ?
C32B C29B C30B 108.3(4) . . ?
C32B C29B C31B 107.0(5) . . ?
C30B C29B C31B 109.3(4) . . ?
C32B C29B C13B 111.9(3) . . ?
C30B C29B C13B 112.6(3) . . ?
C31B C29B C13B 107.5(3) . . ?
C1C N1C C9C 111.0(2) . . ?
C1C N1C C5C 106.3(2) . . ?
C9C N1C C5C 111.4(2) . . ?
C1C N1C C13C 113.1(2) . . ?
C9C N1C C13C 103.5(2) . . ?
C5C N1C C13C 111.7(2) . . ?
C2C C1C N1C 116.6(3) . . ?
C3C C2C C1C 111.8(3) . . ?
C2C C3C C4C 115.7(4) . . ?
C6C C5C N1C 116.8(2) . . ?
C5C C6C C7C 110.1(3) . . ?
C8C C7C C6C 113.3(3) . . ?
C10C C9C N1C 116.8(2) . . ?
C11C C10C C9C 116.8(3) . . ?
C11C C10C C21C 35.0(5) . . ?
C9C C10C C21C 89.2(6) . . ?
C10C C11C C12C 112.8(4) . . ?
C22C C21C C10C 107.8(11) . . ?
C14C C13C N1C 116.4(3) . . ?
C13C C14C C15C 110.2(3) . . ?
C16C C15C C14C 115.9(4) . . ?
C1D N1D C13D 106.8(2) . . ?
C1D N1D C5D 111.5(2) . . ?
C13D N1D C5D 111.2(3) . . ?
C1D N1D C9D 110.9(3) . . ?
C13D N1D C9D 111.5(2) . . ?
C5D N1D C9D 105.0(2) . . ?
C2D C1D N1D 115.7(3) . . ?
C3D C2D C1D 111.4(3) . . ?
C2D C3D C4D 113.5(4) . . ?
N1D C5D C6D 116.5(2) . . ?
C5D C6D C7D 110.2(3) . . ?
C8D C7D C6D 112.6(3) . . ?
C10D C9D N1D 117.0(2) . . ?
C9D C10D C11D 108.5(3) . . ?
C12D C11D C10D 113.8(4) . . ?
C14D C13D N1D 116.0(3) . . ?
C13D C14D C15D 110.3(3) . . ?
C16D C15D C14D 113.4(4) . . ?
Cl2E C1E Cl1E 111.1(7) . . ?
Cl2E Cl2E C1E 127.9(15) 2_655 . ?
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
O1A C21A 1.416(4) . ?
O2A C24A 1.427(3) . ?
N1A C1A 1.372(3) . ?
N1A C18A 1.377(3) . ?
N2A C16A 1.371(3) . ?
N2A C17A 1.374(3) . ?
C1A C2A 1.403(4) . ?
C1A C6A 1.405(4) . ?
C2A C3A 1.390(4) . ?
C2A C19A 1.432(4) . ?
C3A C4A 1.402(4) . ?
C4A C5A 1.391(4) . ?
C4A C25A 1.536(4) . ?
C5A C6A 1.403(4) . ?
C6A C7A 1.451(4) . ?
C7A C18A 1.404(4) . ?
C7A C8A 1.414(4) . ?
C8A C9A 1.372(4) . ?
C9A C10A 1.416(4) . ?
C10A C17A 1.405(4) . ?
C10A C11A 1.454(4) . ?
C11A C12A 1.397(4) . ?
C11A C16A 1.410(4) . ?
C12A C13A 1.390(4) . ?
C13A C14A 1.403(4) . ?
C13A C29A 1.539(4) . ?
C14A C15A 1.390(4) . ?
C15A C16A 1.400(4) . ?
C15A C22A 1.441(4) . ?
C17A C18A 1.396(4) . ?
C19A C20A 1.193(4) . ?
C20A C21A 1.483(5) . ?
C21A C34A 1.494(7) . ?
C21A C33A 1.532(6) . ?
C22A C23A 1.194(4) . ?
C23A C24A 1.481(4) . ?
C24A C36A 1.514(4) . ?
C24A C35A 1.534(4) . ?
C25A C272 1.340(19) . ?
C25A C261 1.492(6) . ?
C25A C282 1.549(17) . ?
C25A C281 1.552(6) . ?
C25A C271 1.571(6) . ?
C25A C262 1.588(14) . ?
C29A C32A 1.522(4) . ?
C29A C30A 1.523(4) . ?
C29A C31A 1.533(4) . ?
O1B C21B 1.425(4) . ?
O2B C24B 1.429(3) . ?
N1B C1B 1.369(3) . ?
N1B C18B 1.382(3) . ?
N2B C17B 1.376(3) . ?
N2B C16B 1.381(3) . ?
C1B C2B 1.400(4) . ?
C1B C6B 1.412(4) . ?
C2B C3B 1.386(4) . ?
C2B C19B 1.439(4) . ?
C3B C4B 1.403(4) . ?
C4B C5B 1.394(4) . ?
C4B C25B 1.536(4) . ?
C5B C6B 1.392(4) . ?
C6B C7B 1.458(4) . ?
C7B C18B 1.404(4) . ?
C7B C8B 1.411(4) . ?
C8B C9B 1.370(4) . ?
C9B C10B 1.413(4) . ?
C10B C17B 1.411(4) . ?
C10B C11B 1.444(4) . ?
C11B C12B 1.404(4) . ?
C11B C16B 1.408(4) . ?
C12B C13B 1.389(4) . ?
C13B C14B 1.407(4) . ?
C13B C29B 1.535(4) . ?
C14B C15B 1.387(4) . ?
C15B C16B 1.391(4) . ?
C15B C22B 1.434(4) . ?
C17B C18B 1.393(4) . ?
C19B C20B 1.196(4) . ?
C20B C21B 1.480(4) . ?
C21B C34B 1.516(4) . ?
C21B C33B 1.524(5) . ?
C22B C23B 1.198(4) . ?
C23B C24B 1.469(4) . ?
C24B C36B 1.518(4) . ?
C24B C35B 1.521(4) . ?
C25B C27B 1.527(4) . ?
C25B C26B 1.532(4) . ?
C25B C28B 1.534(4) . ?
C29B C32B 1.490(5) . ?
C29B C30B 1.491(5) . ?
C29B C31B 1.517(6) . ?
N1C C1C 1.512(4) . ?
N1C C9C 1.521(4) . ?
N1C C5C 1.522(4) . ?
N1C C13C 1.531(4) . ?
C1C C2C 1.503(5) . ?
C2C C3C 1.474(5) . ?
C3C C4C 1.500(6) . ?
C5C C6C 1.506(4) . ?
C6C C7C 1.518(4) . ?
C7C C8C 1.504(5) . ?
C9C C10C 1.509(5) . ?
C10C C11C 1.486(5) . ?
C10C C21C 1.658(14) . ?
C11C C12C 1.507(7) . ?
C21C C22C 1.534(16) . ?
C13C C14C 1.483(5) . ?
C14C C15C 1.545(5) . ?
C15C C16C 1.474(5) . ?
N1D C1D 1.513(4) . ?
N1D C13D 1.516(4) . ?
N1D C5D 1.520(4) . ?
N1D C9D 1.526(4) . ?
C1D C2D 1.508(5) . ?
C2D C3D 1.499(5) . ?
C3D C4D 1.516(7) . ?
C5D C6D 1.523(4) . ?
C6D C7D 1.524(5) . ?
C7D C8D 1.509(6) . ?
C9D C10D 1.517(4) . ?
C10D C11D 1.535(5) . ?
C11D C12D 1.510(6) . ?
C13D C14D 1.510(5) . ?
C14D C15D 1.517(5) . ?
C15D C16D 1.504(6) . ?
C1E Cl2E 1.597(12) . ?
C1E Cl1E 1.661(11) . ?
Cl2E Cl2E 1.466(15) 2_655 ?
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
N2B H2B Cl1B 0.87(3) 2.46(3) 3.303(2) 162(3) .
N1B H1B Cl1B 0.84(3) 2.46(3) 3.264(2) 161(3) .
O2B H2OB Cl1B 0.91(4) 2.27(4) 3.172(2) 177(3) .
O1B H1OB Cl1B 0.88(4) 2.32(4) 3.192(3) 178(4) .
N2A H2A Cl1A 0.91(3) 2.31(3) 3.186(2) 162(2) .
N1A H1A Cl1A 0.88(3) 2.36(3) 3.206(3) 161(3) .
O2A H2OA Cl1A 0.87(4) 2.26(4) 3.124(2) 178(3) .
O1A H1OA Cl1A 0.90(5) 2.22(5) 3.114(3) 175(4) .
