#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:42:09 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/94/7239436.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_7239436
loop_
_publ_author_name
'Yamakado, Ryohei'
'Matsuoka, Shin-ichi'
'Suzuki, Masato'
'Takeuchi, Daisuke'
'Masu, Hyuma'
'Azumaya, Isao'
'Takagi, Koji'
_publ_section_title
;
 Synthesis, reaction, and optical properties of cyclic oligomers bearing
 9,10-diphenylanthracene based on an aromatic tertiary amide unit
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              6752
_journal_paper_doi               10.1039/c3ra46652c
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C126 H98 Cl18 N4 O4'
_chemical_formula_weight         2370.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                92.4470(10)
_cell_angle_beta                 96.5220(10)
_cell_angle_gamma                111.4330(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5211(2)
_cell_length_b                   13.4415(3)
_cell_length_c                   21.8375(4)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      3.93
_cell_volume                     2844.21(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35078
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         68.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.4720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9867
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1768P)²+2.5308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2948
_reflns_number_gt                6803
_reflns_number_total             9867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46652c.txt
_cod_data_source_block           u130705mas1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7239436
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
C58A C -0.3302(15) 0.6930(18) 0.7223(10) 0.051(4) Uani 0.509(19) 1 d PD A 1
H58A H -0.3806 0.7387 0.7075 0.062 Uiso 0.509(19) 1 calc PR A 1
H58B H -0.3922 0.6353 0.7439 0.062 Uiso 0.509(19) 1 calc PR A 1
C59A C -0.2045(14) 0.7589(12) 0.7662(7) 0.085(5) Uani 0.509(19) 1 d PD A 1
H59A H -0.2321 0.7981 0.7983 0.101 Uiso 0.509(19) 1 calc PR A 1
H59B H -0.1663 0.7100 0.7872 0.101 Uiso 0.509(19) 1 calc PR A 1
C60A C -0.098(2) 0.8349(17) 0.7382(9) 0.112(7) Uani 0.509(19) 1 d PD A 1
H60A H -0.0727 0.7977 0.7049 0.168 Uiso 0.509(19) 1 calc PR A 1
H60B H -0.0171 0.8706 0.7693 0.168 Uiso 0.509(19) 1 calc PR A 1
H60C H -0.1313 0.8886 0.7210 0.168 Uiso 0.509(19) 1 calc PR A 1
C58B C -0.324(2) 0.7174(19) 0.7089(13) 0.074(8) Uani 0.491(19) 1 d PD A 2
H58C H -0.3738 0.6747 0.7408 0.089 Uiso 0.491(19) 1 calc PR A 2
H58D H -0.3911 0.7410 0.6839 0.089 Uiso 0.491(19) 1 calc PR A 2
C59B C -0.2140(13) 0.8153(12) 0.7418(6) 0.071(4) Uani 0.491(19) 1 d PD A 2
H59C H -0.1901 0.8708 0.7121 0.085 Uiso 0.491(19) 1 calc PR A 2
H59D H -0.2531 0.8423 0.7750 0.085 Uiso 0.491(19) 1 calc PR A 2
C60B C -0.0878(12) 0.8066(14) 0.7692(8) 0.080(5) Uani 0.491(19) 1 d PD A 2
H60D H -0.1093 0.7457 0.7946 0.120 Uiso 0.491(19) 1 calc PR A 2
H60E H -0.0315 0.8728 0.7953 0.120 Uiso 0.491(19) 1 calc PR A 2
H60F H -0.0367 0.7954 0.7365 0.120 Uiso 0.491(19) 1 calc PR A 2
C62A C 0.3794(11) 0.3384(7) 0.0991(4) 0.080(3) Uani 0.619(15) 1 d PD B 3
H62A H 0.4108 0.3164 0.1394 0.096 Uiso 0.619(15) 1 calc PR B 3
Cl4A Cl 0.3005(7) 0.2267(5) 0.0458(4) 0.0859(14) Uani 0.619(15) 1 d PD B 3
Cl5A Cl 0.3148(8) 0.4231(4) 0.1106(3) 0.0901(16) Uani 0.619(15) 1 d PD B 3
Cl6A Cl 0.5409(7) 0.4111(4) 0.0556(2) 0.0968(17) Uani 0.619(15) 1 d PD B 3
C62B C 0.276(3) 0.335(2) 0.0631(14) 0.38(3) Uani 0.381(15) 1 d PDU B 4
H62B H 0.2134 0.3356 0.0252 0.450 Uiso 0.381(15) 1 calc PR B 4
Cl4B Cl 0.2702(11) 0.2052(8) 0.0674(6) 0.089(2) Uani 0.381(15) 1 d PD B 4
Cl5B Cl 0.2506(16) 0.4001(9) 0.1169(5) 0.103(3) Uani 0.381(15) 1 d PDU B 4
Cl6B Cl 0.466(3) 0.4091(11) 0.0481(5) 0.158(5) Uani 0.381(15) 1 d PD B 4
C63A C 0.6334(19) 0.8336(13) 0.4574(9) 0.091(4) Uani 0.553(5) 1 d P C 5
H63A H 0.6512 0.7975 0.4947 0.109 Uiso 0.553(5) 1 calc PR C 5
Cl7A Cl 0.6105(13) 0.9535(6) 0.4820(6) 0.176(4) Uani 0.553(5) 1 d P C 5
Cl8A Cl 0.4927(5) 0.7476(4) 0.4110(2) 0.1324(17) Uani 0.553(5) 1 d P C 5
Cl9A Cl 0.7745(4) 0.8650(3) 0.4168(2) 0.1056(13) Uani 0.553(5) 1 d P C 5
C63B C 0.683(3) 0.8587(15) 0.4877(10) 0.098(7) Uani 0.447(5) 1 d P C 6
H63B H 0.6702 0.8007 0.5163 0.118 Uiso 0.447(5) 1 calc PR C 6
Cl7B Cl 0.6117(17) 0.9373(10) 0.5119(5) 0.148(4) Uani 0.447(5) 1 d P C 6
Cl8B Cl 0.6284(9) 0.8004(5) 0.4138(3) 0.147(4) Uani 0.447(5) 1 d P C 6
Cl9B Cl 0.8714(5) 0.9429(3) 0.4943(2) 0.1056(16) Uani 0.447(5) 1 d P C 6
C1 C 0.2550(5) -0.0469(4) 0.9775(2) 0.0594(11) Uani 1 1 d . . .
C2 C 0.1970(5) 0.0021(3) 0.9264(2) 0.0573(11) Uani 1 1 d . . .
C3 C 0.0653(5) 0.0013(4) 0.9275(2) 0.0632(12) Uani 1 1 d . . .
H3 H 0.0081 -0.0423 0.9544 0.076 Uiso 1 1 calc R . .
C4 C 0.0171(5) 0.0625(4) 0.8905(2) 0.0656(12) Uani 1 1 d . . .
H4 H -0.0737 0.0607 0.8917 0.079 Uiso 1 1 calc R . .
C5 C 0.0995(5) 0.1284(4) 0.8504(2) 0.0618(11) Uani 1 1 d . . .
C6 C 0.2258(5) 0.1239(4) 0.8474(2) 0.0664(12) Uani 1 1 d . . .
H6 H 0.2815 0.1649 0.8192 0.080 Uiso 1 1 calc R . .
C7 C 0.2749(5) 0.0617(4) 0.8839(2) 0.0635(12) Uani 1 1 d . . .
H7 H 0.3629 0.0594 0.8802 0.076 Uiso 1 1 calc R . .
C8 C 0.0492(5) 0.2048(4) 0.8170(2) 0.0619(11) Uani 1 1 d . . .
C9 C 0.0454(5) 0.2947(4) 0.8515(2) 0.0583(11) Uani 1 1 d . . .
C10 C 0.0989(6) 0.3192(4) 0.9154(2) 0.0724(13) Uani 1 1 d . . .
H10 H 0.1367 0.2734 0.9360 0.087 Uiso 1 1 calc R . .
C11 C 0.0964(7) 0.4083(5) 0.9477(3) 0.0831(16) Uani 1 1 d . . .
H11 H 0.1321 0.4230 0.9905 0.100 Uiso 1 1 calc R . .
C12 C 0.0425(6) 0.4772(4) 0.9189(2) 0.0781(15) Uani 1 1 d . . .
H12 H 0.0430 0.5390 0.9419 0.094 Uiso 1 1 calc R . .
C13 C -0.0118(5) 0.4565(4) 0.8570(2) 0.0652(12) Uani 1 1 d . . .
H13 H -0.0495 0.5035 0.8376 0.078 Uiso 1 1 calc R . .
C14 C -0.0113(4) 0.3640(4) 0.8219(2) 0.0562(11) Uani 1 1 d . . .
C15 C -0.0644(5) 0.3435(4) 0.7578(2) 0.0586(11) Uani 1 1 d . . .
C16 C -0.0496(5) 0.2588(4) 0.7231(2) 0.0616(11) Uani 1 1 d . . .
C17 C -0.1006(6) 0.2354(5) 0.6582(3) 0.0765(14) Uani 1 1 d . . .
H17 H -0.1399 0.2804 0.6377 0.092 Uiso 1 1 calc R . .
C18 C -0.0931(8) 0.1489(5) 0.6257(3) 0.0900(18) Uani 1 1 d . . .
H18 H -0.1282 0.1342 0.5828 0.108 Uiso 1 1 calc R . .
C19 C -0.0348(8) 0.0824(6) 0.6544(3) 0.097(2) Uani 1 1 d . . .
H19 H -0.0288 0.0237 0.6307 0.116 Uiso 1 1 calc R . .
C20 C 0.0143(6) 0.1000(5) 0.7162(3) 0.0777(15) Uani 1 1 d . . .
H20 H 0.0521 0.0527 0.7351 0.093 Uiso 1 1 calc R . .
C21 C 0.0091(5) 0.1900(4) 0.7533(2) 0.0610(11) Uani 1 1 d . . .
C22 C -0.1279(4) 0.4151(4) 0.7289(2) 0.0572(11) Uani 1 1 d . . .
C23 C -0.2559(5) 0.4136(5) 0.7431(3) 0.0702(13) Uani 1 1 d . . .
H23 H -0.3063 0.3612 0.7682 0.084 Uiso 1 1 calc R . .
C24 C -0.3082(5) 0.4857(5) 0.7215(3) 0.0705(14) Uani 1 1 d . . .
H24 H -0.3952 0.4824 0.7314 0.085 Uiso 1 1 calc R . .
C25 C -0.2379(4) 0.5639(4) 0.6854(2) 0.0612(12) Uani 1 1 d . A .
C26 C -0.1124(4) 0.5650(4) 0.6695(2) 0.0557(10) Uani 1 1 d . . .
H26 H -0.0624 0.6174 0.6444 0.067 Uiso 1 1 calc R . .
C27 C -0.0617(4) 0.4900(4) 0.6903(2) 0.0550(11) Uani 1 1 d . . .
H27 H 0.0217 0.4896 0.6777 0.066 Uiso 1 1 calc R . .
C28 C -0.2891(6) 0.6792(5) 0.6099(3) 0.0762(16) Uani 1 1 d . . .
C29 C 0.2723(5) -0.6118(5) 0.4424(2) 0.0675(14) Uani 1 1 d . . .
C30 C 0.1792(5) -0.6612(5) 0.4817(3) 0.0739(15) Uani 1 1 d . . .
H30 H 0.1199 -0.7342 0.4717 0.089 Uiso 1 1 calc R . .
C31 C 0.1698(5) -0.6068(4) 0.5360(2) 0.0690(13) Uani 1 1 d . . .
H31 H 0.1028 -0.6414 0.5618 0.083 Uiso 1 1 calc R . .
C32 C 0.2614(5) -0.4998(4) 0.5518(2) 0.0607(12) Uani 1 1 d . . .
C33 C 0.3535(5) -0.4503(4) 0.5111(2) 0.0601(11) Uani 1 1 d . . .
H33 H 0.4151 -0.3779 0.5209 0.072 Uiso 1 1 calc R . .
C34 C 0.3562(5) -0.5059(5) 0.4562(2) 0.0665(13) Uani 1 1 d . . .
H34 H 0.4167 -0.4701 0.4282 0.080 Uiso 1 1 calc R . .
C35 C 0.2648(4) -0.4420(4) 0.6121(2) 0.0580(11) Uani 1 1 d . . .
C36 C 0.2937(4) -0.4841(4) 0.6682(2) 0.0532(10) Uani 1 1 d . . .
C37 C 0.3169(4) -0.5821(4) 0.6701(2) 0.0592(11) Uani 1 1 d . . .
H37 H 0.3181 -0.6193 0.6323 0.071 Uiso 1 1 calc R . .
C38 C 0.3370(5) -0.6232(4) 0.7232(2) 0.0627(12) Uani 1 1 d . . .
H38 H 0.3503 -0.6895 0.7226 0.075 Uiso 1 1 calc R . .
C39 C 0.3387(5) -0.5687(4) 0.7806(2) 0.0627(11) Uani 1 1 d . . .
H39 H 0.3517 -0.5991 0.8182 0.075 Uiso 1 1 calc R . .
C40 C 0.3220(4) -0.4736(4) 0.7820(2) 0.0584(11) Uani 1 1 d . . .
H40 H 0.3244 -0.4373 0.8207 0.070 Uiso 1 1 calc R . .
C41 C 0.3009(4) -0.4269(3) 0.7262(2) 0.0530(10) Uani 1 1 d . . .
C42 C 0.2818(4) -0.3283(4) 0.7276(2) 0.0536(10) Uani 1 1 d . . .
C43 C 0.2503(4) -0.2872(4) 0.6719(2) 0.0548(10) Uani 1 1 d . . .
C44 C 0.2275(5) -0.1893(4) 0.6720(2) 0.0615(11) Uani 1 1 d . . .
H44 H 0.2361 -0.1494 0.7102 0.074 Uiso 1 1 calc R . .
C45 C 0.1940(6) -0.1523(4) 0.6186(3) 0.0702(13) Uani 1 1 d . . .
H45 H 0.1801 -0.0863 0.6194 0.084 Uiso 1 1 calc R . .
C46 C 0.1795(6) -0.2113(5) 0.5614(2) 0.0730(14) Uani 1 1 d . . .
H46 H 0.1532 -0.1853 0.5242 0.088 Uiso 1 1 calc R . .
C47 C 0.2021(5) -0.3034(4) 0.5586(2) 0.0655(12) Uani 1 1 d . . .
H47 H 0.1923 -0.3412 0.5195 0.079 Uiso 1 1 calc R . .
C48 C 0.2408(4) -0.3454(4) 0.6137(2) 0.0560(11) Uani 1 1 d . . .
C49 C 0.2921(5) -0.2678(3) 0.7881(2) 0.0545(10) Uani 1 1 d . . .
C50 C 0.4196(5) -0.2025(3) 0.8197(2) 0.0535(10) Uani 1 1 d . . .
H50 H 0.5007 -0.1944 0.8019 0.064 Uiso 1 1 calc R . .
C51 C 0.4303(5) -0.1488(3) 0.8768(2) 0.0544(10) Uani 1 1 d . . .
H51 H 0.5183 -0.1041 0.8979 0.065 Uiso 1 1 calc R . .
C52 C 0.3121(5) -0.1606(3) 0.9031(2) 0.0525(10) Uani 1 1 d . . .
C53 C 0.1846(5) -0.2243(4) 0.8716(2) 0.0610(11) Uani 1 1 d . . .
H53 H 0.1034 -0.2320 0.8893 0.073 Uiso 1 1 calc R . .
C54 C 0.1747(5) -0.2767(4) 0.8145(2) 0.0628(12) Uani 1 1 d . . .
H54 H 0.0864 -0.3195 0.7929 0.075 Uiso 1 1 calc R . .
C55 C 0.3907(5) -0.1480(4) 1.0152(2) 0.0598(11) Uani 1 1 d . . .
H55A H 0.4214 -0.0927 1.0508 0.072 Uiso 1 1 calc R . .
H55B H 0.4735 -0.1575 1.0028 0.072 Uiso 1 1 calc R . .
C56 C 0.2951(6) -0.2542(4) 1.0354(3) 0.0768(15) Uani 1 1 d . . .
H56A H 0.2128 -0.2448 1.0485 0.092 Uiso 1 1 calc R . .
H56B H 0.2637 -0.3097 0.9999 0.092 Uiso 1 1 calc R . .
C57 C 0.3685(8) -0.2914(5) 1.0888(3) 0.097(2) Uani 1 1 d . . .
H57A H 0.4522 -0.2976 1.0766 0.145 Uiso 1 1 calc R . .
H57B H 0.3070 -0.3614 1.0992 0.145 Uiso 1 1 calc R . .
H57C H 0.3933 -0.2390 1.1251 0.145 Uiso 1 1 calc R . .
C61 C 0.3931(7) 0.9212(5) 0.2665(3) 0.0932(18) Uani 1 1 d . . .
H61 H 0.3287 0.8563 0.2830 0.112 Uiso 1 1 calc R . .
Cl1 Cl 0.32099(17) 0.92981(15) 0.19071(9) 0.1003(5) Uani 1 1 d . . .
Cl2 Cl 0.55053(19) 0.90575(15) 0.26434(9) 0.1020(5) Uani 1 1 d . . .
Cl3 Cl 0.4140(2) 1.03467(16) 0.31580(10) 0.1079(6) Uani 1 1 d . . .
N1 N 0.3250(4) -0.1106(3) 0.96398(17) 0.0547(9) Uani 1 1 d . . .
N2 N -0.2896(4) 0.6442(4) 0.6678(2) 0.0671(11) Uani 1 1 d . . .
O1 O 0.2449(4) -0.0225(3) 1.03120(15) 0.0697(9) Uani 1 1 d . . .
O2 O -0.3086(5) 0.7622(4) 0.5994(2) 0.0980(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
C59A C58A N2 110.0(12) .
C59A C58A H58A 109.7 .
N2 C58A H58A 109.7 .
C59A C58A H58B 109.7 .
N2 C58A H58B 109.7 .
H58A C58A H58B 108.2 .
C60A C59A C58A 114.7(16) .
C60A C59A H59A 108.6 .
C58A C59A H59A 108.6 .
C60A C59A H59B 108.6 .
C58A C59A H59B 108.6 .
H59A C59A H59B 107.6 .
N2 C58B C59B 120(2) .
N2 C58B H58C 107.3 .
C59B C58B H58C 107.3 .
N2 C58B H58D 107.3 .
C59B C58B H58D 107.3 .
H58C C58B H58D 106.9 .
C60B C59B C58B 118.2(15) .
C60B C59B H59C 107.7 .
C58B C59B H59C 107.7 .
C60B C59B H59D 107.7 .
C58B C59B H59D 107.7 .
H59C C59B H59D 107.1 .
C59B C60B H60D 109.5 .
C59B C60B H60E 109.5 .
H60D C60B H60E 109.5 .
C59B C60B H60F 109.5 .
H60D C60B H60F 109.5 .
H60E C60B H60F 109.5 .
Cl5A C62A Cl4A 122.8(7) .
Cl5A C62A Cl6A 105.6(6) .
Cl4A C62A Cl6A 97.0(6) .
Cl5A C62A H62A 110.0 .
Cl4A C62A H62A 110.0 .
Cl6A C62A H62A 110.0 .
Cl5B C62B Cl4B 123.2(19) .
Cl5B C62B Cl6B 107.4(14) .
Cl4B C62B Cl6B 101.1(13) .
Cl5B C62B H62B 108.1 .
Cl4B C62B H62B 108.1 .
Cl6B C62B H62B 108.1 .
Cl8A C63A Cl9A 108.4(11) .
Cl8A C63A Cl7A 111.8(11) .
Cl9A C63A Cl7A 109.8(10) .
Cl8A C63A H63A 108.9 .
Cl9A C63A H63A 108.9 .
Cl7A C63A H63A 108.9 .
Cl7B C63B Cl8B 117.5(16) .
Cl7B C63B Cl9B 105.5(12) .
Cl8B C63B Cl9B 108.1(13) .
Cl7B C63B H63B 108.5 .
Cl8B C63B H63B 108.5 .
Cl9B C63B H63B 108.5 .
O1 C1 N1 121.9(5) .
O1 C1 C2 118.4(4) .
N1 C1 C2 119.6(4) .
C3 C2 C7 118.2(5) .
C3 C2 C1 117.6(4) .
C7 C2 C1 123.4(4) .
C4 C3 C2 120.6(5) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C3 C4 C5 121.1(5) .
C3 C4 H4 119.4 .
C5 C4 H4 119.4 .
C6 C5 C4 117.5(5) .
C6 C5 C8 123.4(5) .
C4 C5 C8 119.0(4) .
C5 C6 C7 121.9(5) .
C5 C6 H6 119.0 .
C7 C6 H6 119.0 .
C6 C7 C2 120.5(5) .
C6 C7 H7 119.8 .
C2 C7 H7 119.8 .
C21 C8 C9 119.9(5) .
C21 C8 C5 121.6(4) .
C9 C8 C5 118.5(4) .
C8 C9 C14 119.6(4) .
C8 C9 C10 121.9(5) .
C14 C9 C10 118.5(4) .
C11 C10 C9 120.8(5) .
C11 C10 H10 119.6 .
C9 C10 H10 119.6 .
C10 C11 C12 121.0(5) .
C10 C11 H11 119.5 .
C12 C11 H11 119.5 .
C13 C12 C11 120.5(5) .
C13 C12 H12 119.8 .
C11 C12 H12 119.8 .
C12 C13 C14 120.0(5) .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C9 C14 C15 120.5(4) .
C9 C14 C13 119.2(4) .
C15 C14 C13 120.3(5) .
C16 C15 C14 119.1(5) .
C16 C15 C22 121.8(4) .
C14 C15 C22 119.0(4) .
C15 C16 C21 119.8(4) .
C15 C16 C17 121.2(5) .
C21 C16 C17 118.9(4) .
C18 C17 C16 120.7(6) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C17 C18 C19 120.9(6) .
C17 C18 H18 119.6 .
C19 C18 H18 119.6 .
C20 C19 C18 121.1(5) .
C20 C19 H19 119.4 .
C18 C19 H19 119.4 .
C19 C20 C21 120.7(6) .
C19 C20 H20 119.7 .
C21 C20 H20 119.7 .
C8 C21 C16 120.6(4) .
C8 C21 C20 121.5(5) .
C16 C21 C20 117.8(5) .
C27 C22 C23 117.2(5) .
C27 C22 C15 122.0(4) .
C23 C22 C15 120.7(5) .
C24 C23 C22 120.9(5) .
C24 C23 H23 119.6 .
C22 C23 H23 119.6 .
C23 C24 C25 121.5(4) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
C24 C25 C26 118.4(5) .
C24 C25 N2 120.2(4) .
C26 C25 N2 121.3(5) .
C27 C26 C25 119.8(5) .
C27 C26 H26 120.1 .
C25 C26 H26 120.1 .
C26 C27 C22 122.1(4) .
C26 C27 H27 119.0 .
C22 C27 H27 119.0 .
O2 C28 N2 121.7(5) .
O2 C28 C29 119.2(6) 2_556
N2 C28 C29 119.0(5) 2_556
C34 C29 C30 119.2(4) .
C34 C29 C28 122.1(5) 2_556
C30 C29 C28 118.3(5) 2_556
C29 C30 C31 121.8(5) .
C29 C30 H30 119.1 .
C31 C30 H30 119.1 .
C30 C31 C32 118.8(5) .
C30 C31 H31 120.6 .
C32 C31 H31 120.6 .
C33 C32 C31 118.7(4) .
C33 C32 C35 120.4(4) .
C31 C32 C35 120.8(5) .
C34 C33 C32 120.7(5) .
C34 C33 H33 119.6 .
C32 C33 H33 119.6 .
C29 C34 C33 120.6(5) .
C29 C34 H34 119.7 .
C33 C34 H34 119.7 .
C48 C35 C36 119.9(4) .
C48 C35 C32 120.4(4) .
C36 C35 C32 119.7(4) .
C35 C36 C37 122.9(4) .
C35 C36 C41 119.7(4) .
C37 C36 C41 117.4(4) .
C38 C37 C36 122.1(5) .
C38 C37 H37 119.0 .
C36 C37 H37 119.0 .
C37 C38 C39 120.5(5) .
C37 C38 H38 119.8 .
C39 C38 H38 119.8 .
C40 C39 C38 120.2(5) .
C40 C39 H39 119.9 .
C38 C39 H39 119.9 .
C39 C40 C41 121.0(5) .
C39 C40 H40 119.5 .
C41 C40 H40 119.5 .
C42 C41 C40 121.0(4) .
C42 C41 C36 120.2(4) .
C40 C41 C36 118.8(4) .
C43 C42 C41 120.4(4) .
C43 C42 C49 119.6(4) .
C41 C42 C49 120.0(4) .
C42 C43 C44 121.5(4) .
C42 C43 C48 119.5(4) .
C44 C43 C48 119.0(4) .
C45 C44 C43 121.0(5) .
C45 C44 H44 119.5 .
C43 C44 H44 119.5 .
C44 C45 C46 120.2(5) .
C44 C45 H45 119.9 .
C46 C45 H45 119.9 .
C47 C46 C45 121.3(5) .
C47 C46 H46 119.3 .
C45 C46 H46 119.3 .
C46 C47 C48 120.9(5) .
C46 C47 H47 119.5 .
C48 C47 H47 119.5 .
C35 C48 C47 122.1(4) .
C35 C48 C43 120.3(4) .
C47 C48 C43 117.5(4) .
C50 C49 C54 118.5(4) .
C50 C49 C42 120.6(4) .
C54 C49 C42 120.9(4) .
C51 C50 C49 121.0(4) .
C51 C50 H50 119.5 .
C49 C50 H50 119.5 .
C50 C51 C52 119.8(4) .
C50 C51 H51 120.1 .
C52 C51 H51 120.1 .
C53 C52 C51 119.7(4) .
C53 C52 N1 120.9(4) .
C51 C52 N1 119.3(4) .
C54 C53 C52 120.2(4) .
C54 C53 H53 119.9 .
C52 C53 H53 119.9 .
C53 C54 C49 120.9(4) .
C53 C54 H54 119.5 .
C49 C54 H54 119.5 .
N1 C55 C56 112.8(4) .
N1 C55 H55A 109.0 .
C56 C55 H55A 109.0 .
N1 C55 H55B 109.0 .
C56 C55 H55B 109.0 .
H55A C55 H55B 107.8 .
C57 C56 C55 111.2(5) .
C57 C56 H56A 109.4 .
C55 C56 H56A 109.4 .
C57 C56 H56B 109.4 .
C55 C56 H56B 109.4 .
H56A C56 H56B 108.0 .
C56 C57 H57A 109.5 .
C56 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C56 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
Cl2 C61 Cl3 110.9(4) .
Cl2 C61 Cl1 109.6(4) .
Cl3 C61 Cl1 111.2(4) .
Cl2 C61 H61 108.4 .
Cl3 C61 H61 108.4 .
Cl1 C61 H61 108.4 .
C1 N1 C52 122.8(4) .
C1 N1 C55 117.9(4) .
C52 N1 C55 117.9(4) .
C28 N2 C25 123.4(4) .
C28 N2 C58B 108.2(12) .
C25 N2 C58B 127.3(12) .
C28 N2 C58A 124.7(11) .
C25 N2 C58A 111.6(10) .
C58B N2 C58A 16.9(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C58A C59A 1.496(13) .
C58A N2 1.51(2) .
C58A H58A 0.9900 .
C58A H58B 0.9900 .
C59A C60A 1.431(16) .
C59A H59A 0.9900 .
C59A H59B 0.9900 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
C58B N2 1.47(3) .
C58B C59B 1.487(15) .
C58B H58C 0.9900 .
C58B H58D 0.9900 .
C59B C60B 1.440(16) .
C59B H59C 0.9900 .
C59B H59D 0.9900 .
C60B H60D 0.9800 .
C60B H60E 0.9800 .
C60B H60F 0.9800 .
C62A Cl5A 1.550(11) .
C62A Cl4A 1.737(10) .
C62A Cl6A 1.994(12) .
C62A H62A 1.0000 .
C62B Cl5B 1.54(2) .
C62B Cl4B 1.73(2) .
C62B Cl6B 1.96(2) .
C62B H62B 1.0000 .
C63A Cl8A 1.693(19) .
C63A Cl9A 1.745(19) .
C63A Cl7A 1.784(19) .
C63A H63A 1.0000 .
C63B Cl7B 1.60(2) .
C63B Cl8B 1.702(19) .
C63B Cl9B 1.88(3) .
C63B H63B 1.0000 .
C1 O1 1.230(5) .
C1 N1 1.361(6) .
C1 C2 1.503(7) .
C2 C3 1.385(7) .
C2 C7 1.389(7) .
C3 C4 1.364(7) .
C3 H3 0.9500 .
C4 C5 1.406(7) .
C4 H4 0.9500 .
C5 C6 1.361(7) .
C5 C8 1.497(7) .
C6 C7 1.371(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C21 1.392(7) .
C8 C9 1.412(6) .
C9 C14 1.420(7) .
C9 C10 1.420(7) .
C10 C11 1.375(8) .
C10 H10 0.9500 .
C11 C12 1.389(8) .
C11 H11 0.9500 .
C12 C13 1.382(7) .
C12 H12 0.9500 .
C13 C14 1.435(6) .
C13 H13 0.9500 .
C14 C15 1.422(7) .
C15 C16 1.405(6) .
C15 C22 1.483(7) .
C16 C21 1.432(7) .
C16 C17 1.434(7) .
C17 C18 1.369(8) .
C17 H17 0.9500 .
C18 C19 1.389(9) .
C18 H18 0.9500 .
C19 C20 1.368(8) .
C19 H19 0.9500 .
C20 C21 1.447(7) .
C20 H20 0.9500 .
C22 C27 1.379(7) .
C22 C23 1.410(7) .
C23 C24 1.354(8) .
C23 H23 0.9500 .
C24 C25 1.381(8) .
C24 H24 0.9500 .
C25 C26 1.399(6) .
C25 N2 1.423(7) .
C26 C27 1.373(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O2 1.232(7) .
C28 N2 1.368(8) .
C28 C29 1.495(6) 2_556
C29 C34 1.372(8) .
C29 C30 1.379(8) .
C29 C28 1.495(6) 2_556
C30 C31 1.398(7) .
C30 H30 0.9500 .
C31 C32 1.409(7) .
C31 H31 0.9500 .
C32 C33 1.395(7) .
C32 C35 1.491(6) .
C33 C34 1.393(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C48 1.410(7) .
C35 C36 1.419(7) .
C36 C37 1.426(6) .
C36 C41 1.433(6) .
C37 C38 1.335(7) .
C37 H37 0.9500 .
C38 C39 1.420(7) .
C38 H38 0.9500 .
C39 C40 1.353(7) .
C39 H39 0.9500 .
C40 C41 1.425(7) .
C40 H40 0.9500 .
C41 C42 1.411(6) .
C42 C43 1.410(7) .
C42 C49 1.494(6) .
C43 C44 1.421(7) .
C43 C48 1.438(6) .
C44 C45 1.348(7) .
C44 H44 0.9500 .
C45 C46 1.413(7) .
C45 H45 0.9500 .
C46 C47 1.344(8) .
C46 H46 0.9500 .
C47 C48 1.431(7) .
C47 H47 0.9500 .
C49 C50 1.387(6) .
C49 C54 1.390(7) .
C50 C51 1.386(6) .
C50 H50 0.9500 .
C51 C52 1.388(6) .
C51 H51 0.9500 .
C52 C53 1.381(6) .
C52 N1 1.433(5) .
C53 C54 1.380(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 N1 1.452(6) .
C55 C56 1.532(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.528(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C61 Cl2 1.749(7) .
C61 Cl3 1.759(7) .
C61 Cl1 1.768(8) .
C61 H61 1.0000 .
