#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:24:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350108.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_4350108
loop_
_publ_author_name
'Wang, Chiming'
'Qi, Dongdong'
'Lu, Guang'
'Wang, Hailong'
'Chen, Yanli'
'Jiang, Jianzhuang'
_publ_section_title
;
 High mobility at the interface of the cocrystallized sandwich-type
 tetrapyrrole metal compound and fullerene layers
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3345
_journal_paper_doi               10.1039/C9QI01130G
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C182 H64 Cl6 N20 O5 Y2'
_chemical_formula_weight         3001.05
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-06 deposited with the CCDC.	2019-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.358(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.121(3)
_cell_length_b                   25.7007(19)
_cell_length_c                   18.6170(17)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      3.10
_cell_volume                     13897(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1965
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.825
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         12500
_refine_ls_number_restraints     5688
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2364
_refine_ls_R_factor_gt           0.1495
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3900
_refine_ls_wR_factor_ref         0.4345
_reflns_number_gt                6052
_reflns_number_total             12500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qi01130g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        ' C182 H64 Cl6 N20 O5 Y2 '
_cod_database_code               4350108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.2032(5) 0.1081(5) 0.7026(7) 0.0446(18) Uani 1 1 d U . .
C2 C 0.2190(3) 0.1591(3) 0.7295(5) 0.053(2) Uani 1 1 d GU . .
C3 C 0.1957(3) 0.2039(3) 0.7403(5) 0.068(3) Uani 1 1 d GU . .
H3 H 0.1637 0.2043 0.7275 0.081 Uiso 1 1 calc R . .
C4 C 0.2203(4) 0.2481(3) 0.7703(6) 0.075(3) Uani 1 1 d GU . .
H4 H 0.2047 0.2781 0.7775 0.091 Uiso 1 1 calc R . .
C5 C 0.2681(4) 0.2476(3) 0.7894(5) 0.078(3) Uani 1 1 d GU . .
H5 H 0.2846 0.2772 0.8095 0.094 Uiso 1 1 calc R . .
C6 C 0.2914(3) 0.2028(3) 0.7786(5) 0.064(2) Uani 1 1 d GU . .
H6 H 0.3234 0.2024 0.7914 0.076 Uiso 1 1 calc R . .
C7 C 0.2669(3) 0.1585(3) 0.7486(5) 0.052(2) Uani 1 1 d GU . .
C8 C 0.2802(5) 0.1071(5) 0.7357(7) 0.0453(18) Uani 1 1 d U . .
C9 C 0.3371(5) 0.0441(5) 0.7612(6) 0.0453(19) Uani 1 1 d U . .
C10 C 0.3847(5) 0.0264(5) 0.7971(7) 0.055(2) Uani 1 1 d U . .
C11 C 0.4231(5) 0.0532(7) 0.8322(8) 0.071(3) Uani 1 1 d U . .
H11 H 0.4233 0.0893 0.8356 0.086 Uiso 1 1 calc R . .
C12 C 0.4617(6) 0.0235(6) 0.8628(9) 0.085(4) Uani 1 1 d U . .
H12 H 0.4891 0.0406 0.8846 0.102 Uiso 1 1 calc R . .
C13 C 0.1449(5) 0.0439(5) 0.6746(7) 0.050(2) Uani 1 1 d U . .
C14 C 0.0986(5) 0.0253(5) 0.6682(7) 0.058(2) Uani 1 1 d U . .
C15 C 0.0593(6) 0.0563(7) 0.6675(9) 0.078(3) Uani 1 1 d U . .
H15 H 0.0599 0.0924 0.6716 0.094 Uiso 1 1 calc R . .
C16 C 0.0184(6) 0.0250(6) 0.6596(9) 0.086(4) Uani 1 1 d U . .
H16 H -0.0096 0.0420 0.6542 0.103 Uiso 1 1 calc R . .
C17 C 0.1508(10) 0.0516(10) 0.5095(16) 0.042(2) Uani 0.497(6) 1 d PU A 1
C18 C 0.1324(6) 0.1053(5) 0.5096(10) 0.045(2) Uani 0.497(6) 1 d PGU A 1
C19 C 0.0880(5) 0.1240(6) 0.5018(10) 0.046(2) Uani 0.497(6) 1 d PGU A 1
H19 H 0.0636 0.1009 0.4961 0.056 Uiso 0.497(6) 1 calc PR A 1
C20 C 0.0803(5) 0.1773(6) 0.5026(11) 0.051(3) Uani 0.497(6) 1 d PGU A 1
H20 H 0.0506 0.1898 0.4974 0.061 Uiso 0.497(6) 1 calc PR A 1
C21 C 0.1168(6) 0.2119(5) 0.5111(11) 0.051(3) Uani 0.497(6) 1 d PGU A 1
H21 H 0.1116 0.2475 0.5116 0.062 Uiso 0.497(6) 1 calc PR A 1
C22 C 0.1611(5) 0.1931(6) 0.5189(10) 0.047(2) Uani 0.497(6) 1 d PGU A 1
H22 H 0.1856 0.2163 0.5246 0.056 Uiso 0.497(6) 1 calc PR A 1
C23 C 0.1689(5) 0.1399(6) 0.5181(10) 0.045(2) Uani 0.497(6) 1 d PGU A 1
C24 C 0.2114(10) 0.1121(12) 0.5312(16) 0.041(2) Uani 0.497(6) 1 d PU A 1
C25 C 0.2700(10) 0.1128(11) 0.5578(14) 0.041(2) Uani 0.497(6) 1 d PU A 1
C26 C 0.3133(5) 0.1415(6) 0.5822(9) 0.043(2) Uani 0.497(6) 1 d PGU A 1
C27 C 0.3209(5) 0.1945(6) 0.5952(9) 0.047(2) Uani 0.497(6) 1 d PGU A 1
H27 H 0.2966 0.2178 0.5810 0.057 Uiso 0.497(6) 1 calc PR A 1
C28 C 0.3649(6) 0.2125(5) 0.6295(10) 0.049(3) Uani 0.497(6) 1 d PGU A 1
H28 H 0.3701 0.2479 0.6382 0.058 Uiso 0.497(6) 1 calc PR A 1
C29 C 0.4013(5) 0.1776(6) 0.6509(10) 0.048(3) Uani 0.497(6) 1 d PGU A 1
H29 H 0.4308 0.1896 0.6738 0.058 Uiso 0.497(6) 1 calc PR A 1
C30 C 0.3937(5) 0.1247(6) 0.6379(10) 0.045(2) Uani 0.497(6) 1 d PGU A 1
H30 H 0.4180 0.1013 0.6522 0.054 Uiso 0.497(6) 1 calc PR A 1
C31 C 0.3496(6) 0.1066(5) 0.6036(10) 0.045(2) Uani 0.497(6) 1 d PGU A 1
C32 C 0.3316(12) 0.0517(10) 0.5909(17) 0.040(2) Uani 0.497(6) 1 d PU A 1
N7 N 0.195(10) 0.053(10) 0.524(14) 0.042(2) Uani 0.497(6) 1 d PU A 1
N9 N 0.288(6) 0.053(6) 0.564(5) 0.040(2) Uani 0.497(6) 1 d PU A 1
C25A C 0.2890(9) 0.1032(10) 0.5685(14) 0.039(2) Uani 0.503(6) 1 d PU . 2
C26A C 0.3351(5) 0.1256(6) 0.5956(9) 0.045(2) Uani 0.503(6) 1 d PGU . 2
C27A C 0.3499(5) 0.1766(5) 0.6117(10) 0.046(2) Uani 0.503(6) 1 d PGU . 2
H27A H 0.3290 0.2039 0.5995 0.055 Uiso 0.503(6) 1 calc PR A 2
C28A C 0.3960(6) 0.1867(5) 0.6461(10) 0.050(3) Uani 0.503(6) 1 d PGU . 2
H28A H 0.4059 0.2208 0.6569 0.060 Uiso 0.503(6) 1 calc PR A 2
C29A C 0.4272(4) 0.1459(6) 0.6644(10) 0.054(3) Uani 0.503(6) 1 d PGU . 2
H29A H 0.4580 0.1527 0.6874 0.065 Uiso 0.503(6) 1 calc PR A 2
C30A C 0.4124(5) 0.0949(5) 0.6483(10) 0.051(2) Uani 0.503(6) 1 d PGU . 2
H30A H 0.4333 0.0676 0.6605 0.061 Uiso 0.503(6) 1 calc PR A 2
C31A C 0.3663(6) 0.0848(5) 0.6139(10) 0.043(2) Uani 0.503(6) 1 d PGU . 2
C32A C 0.3410(11) 0.0371(10) 0.5927(16) 0.040(2) Uani 0.503(6) 1 d PU . 2
C17A C 0.1412(10) 0.0346(10) 0.5019(16) 0.042(2) Uani 0.503(6) 1 d PU . 2
C18A C 0.1158(6) 0.0841(5) 0.4980(10) 0.044(2) Uani 0.503(6) 1 d PGU . 2
C19A C 0.0695(5) 0.0953(5) 0.4894(10) 0.052(3) Uani 0.503(6) 1 d PGU . 2
H19A H 0.0481 0.0685 0.4829 0.062 Uiso 0.503(6) 1 calc PR A 2
C20A C 0.0552(4) 0.1467(6) 0.4905(10) 0.052(3) Uani 0.503(6) 1 d PGU . 2
H20A H 0.0243 0.1542 0.4848 0.062 Uiso 0.503(6) 1 calc PR A 2
C21A C 0.0872(6) 0.1868(5) 0.5002(11) 0.052(3) Uani 0.503(6) 1 d PGU . 2
H21A H 0.0777 0.2212 0.5010 0.063 Uiso 0.503(6) 1 calc PR A 2
C22A C 0.1335(5) 0.1756(5) 0.5088(10) 0.047(2) Uani 0.503(6) 1 d PGU . 2
H22A H 0.1549 0.2024 0.5153 0.057 Uiso 0.503(6) 1 calc PR A 2
C23A C 0.1478(4) 0.1242(6) 0.5077(10) 0.044(2) Uani 0.503(6) 1 d PGU . 2
C24A C 0.1957(9) 0.1031(12) 0.5265(16) 0.042(2) Uani 0.503(6) 1 d PU . 2
N9A N 0.290(6) 0.052(6) 0.567(5) 0.0405(19) Uani 0.503(6) 1 d PU . 2
N7A N 0.194(10) 0.052(10) 0.523(13) 0.042(2) Uani 0.503(6) 1 d PU . 2
C33 C 0.1003(4) 0.0249(4) 0.2804(6) 0.039(2) Uani 1 1 d U . .
H33 H 0.0757 0.0457 0.2558 0.047 Uiso 1 1 calc R . .
C34 C 0.1439(4) 0.0438(4) 0.3240(6) 0.0371(18) Uani 1 1 d U . .
C35 C 0.1585(4) 0.0944(4) 0.3291(6) 0.0384(16) Uani 1 1 d U . .
C36 C 0.2053(4) 0.1129(4) 0.3589(6) 0.0358(17) Uani 1 1 d U . .
C37 C 0.2203(4) 0.1661(4) 0.3574(6) 0.0381(19) Uani 1 1 d U . .
H37 H 0.2017 0.1953 0.3444 0.046 Uiso 1 1 calc R . .
C38 C 0.2658(4) 0.1650(4) 0.3781(6) 0.0363(19) Uani 1 1 d U . .
H38 H 0.2849 0.1940 0.3833 0.044 Uiso 1 1 calc R . .
C39 C 0.2810(4) 0.1123(4) 0.3912(6) 0.0314(16) Uani 1 1 d U . .
C40 C 0.3262(4) 0.0948(4) 0.4055(6) 0.0345(16) Uani 1 1 d U . .
C41 C 0.3420(4) 0.0421(4) 0.4152(6) 0.0322(17) Uani 1 1 d U . .
C42 C 0.3865(4) 0.0259(4) 0.4084(6) 0.041(2) Uani 1 1 d U . .
H42 H 0.4106 0.0475 0.4048 0.049 Uiso 1 1 calc R . .
C43 C 0.1300(5) 0.1636(4) 0.2328(7) 0.046(2) Uani 1 1 d U . .
H43 H 0.1558 0.1579 0.2153 0.056 Uiso 1 1 calc R . .
C44 C 0.1241(4) 0.1348(4) 0.2943(6) 0.038(2) Uani 1 1 d U . .
C45 C 0.0851(4) 0.1447(5) 0.3150(7) 0.0447(19) Uani 1 1 d U . .
H45 H 0.0801 0.1256 0.3546 0.054 Uiso 1 1 calc R . .
C46 C 0.0525(5) 0.1806(5) 0.2821(7) 0.048(2) Uani 1 1 d U . .
H46 H 0.0260 0.1853 0.2981 0.058 Uiso 1 1 calc R . .
C47 C 0.0603(5) 0.2090(5) 0.2256(7) 0.050(3) Uani 1 1 d U . .
C48 C 0.0975(5) 0.2006(5) 0.1983(8) 0.051(3) Uani 1 1 d U . .
H48 H 0.1011 0.2193 0.1574 0.062 Uiso 1 1 calc R . .
C49 C 0.3629(4) 0.1348(4) 0.3990(6) 0.0374(19) Uani 1 1 d U . .
C50 C 0.4004(4) 0.1448(5) 0.4607(7) 0.0469(19) Uani 1 1 d U . .
H50 H 0.4020 0.1291 0.5064 0.056 Uiso 1 1 calc R . .
C51 C 0.4344(5) 0.1777(5) 0.4532(7) 0.050(2) Uani 1 1 d U . .
H51 H 0.4586 0.1849 0.4947 0.060 Uiso 1 1 calc R . .
C52 C 0.4341(4) 0.2001(4) 0.3874(7) 0.038(2) Uani 1 1 d U . .
C53 C 0.3958(5) 0.1904(5) 0.3257(7) 0.057(3) Uani 1 1 d U . .
H53 H 0.3942 0.2057 0.2798 0.068 Uiso 1 1 calc R . .
C54 C 0.3617(5) 0.1587(5) 0.3339(7) 0.048(2) Uani 1 1 d U . .
H54 H 0.3365 0.1533 0.2933 0.058 Uiso 1 1 calc R . .
C57 C 0.2191(8) 0.0000 0.2219(10) 0.055(3) Uani 1 2 d SU . .
C58 C 0.2687(8) 0.0000 0.2395(10) 0.058(3) Uani 1 2 d SU . .
C59 C 0.2904(6) 0.0467(6) 0.2282(7) 0.061(2) Uani 1 1 d U . .
C60 C 0.2680(6) 0.0899(6) 0.1938(9) 0.072(2) Uani 1 1 d U . .
C61 C 0.2206(6) 0.0880(6) 0.1778(8) 0.064(2) Uani 1 1 d U . .
C62 C 0.1970(5) 0.0463(6) 0.1893(8) 0.060(2) Uani 1 1 d U . .
C63 C 0.1541(6) 0.0291(6) 0.1306(8) 0.067(2) Uani 1 1 d U . .
C64 C 0.1414(7) 0.0584(7) 0.0661(10) 0.082(3) Uani 1 1 d U . .
C65 C 0.1649(7) 0.0997(6) 0.0574(9) 0.077(2) Uani 1 1 d U . .
C66 C 0.2024(6) 0.1180(6) 0.1033(9) 0.074(2) Uani 1 1 d U . .
C67 C 0.2462(7) 0.1369(6) 0.0826(9) 0.079(2) Uani 1 1 d U . .
C68 C 0.2851(7) 0.1177(6) 0.1379(9) 0.075(2) Uani 1 1 d U . .
C69 C 0.1256(7) 0.0258(6) -0.0042(10) 0.085(3) Uani 1 1 d U . .
C70 C 0.1392(7) 0.0566(7) -0.0642(10) 0.089(3) Uani 1 1 d U . .
C71 C 0.1654(7) 0.1025(7) -0.0306(10) 0.087(3) Uani 1 1 d U . .
C72 C 0.2018(7) 0.1189(6) -0.0480(9) 0.082(2) Uani 1 1 d U . .
C73 C 0.2412(7) 0.1331(6) 0.0087(10) 0.082(2) Uani 1 1 d U . .
C74 C 0.2825(7) 0.1192(7) -0.0140(10) 0.082(2) Uani 1 1 d U . .
C75 C 0.3210(7) 0.1029(7) 0.0353(10) 0.084(2) Uani 1 1 d U . .
C76 C 0.3217(7) 0.1014(7) 0.1218(10) 0.085(3) Uani 1 1 d U . .
C77 C 0.3468(7) 0.0571(7) 0.1500(10) 0.084(3) Uani 1 1 d U . .
C78 C 0.3345(6) 0.0309(6) 0.2048(9) 0.077(3) Uani 1 1 d U . .
C79 C 0.1523(7) 0.0288(6) -0.1138(10) 0.086(3) Uani 1 1 d U . .
C80 C 0.1951(7) 0.0471(6) -0.1357(9) 0.079(3) Uani 1 1 d U . .
C81 C 0.2199(7) 0.0890(6) -0.1042(9) 0.079(2) Uani 1 1 d U . .
C82 C 0.2669(7) 0.0889(7) -0.0860(9) 0.079(2) Uani 1 1 d U . .
C83 C 0.2909(6) 0.0463(6) -0.0965(8) 0.073(2) Uani 1 1 d U . .
C84 C 0.3317(7) 0.0287(6) -0.0405(10) 0.081(3) Uani 1 1 d U . .
C85 C 0.3462(7) 0.0586(7) 0.0254(10) 0.088(3) Uani 1 1 d U . .
C86 C 0.3619(7) 0.0271(6) 0.0947(10) 0.088(3) Uani 1 1 d U . .
C87 C 0.2197(10) 0.0000 -0.1507(12) 0.075(3) Uani 1 2 d SU . .
C88 C 0.2662(9) 0.0000 -0.1307(12) 0.073(3) Uani 1 2 d SU . .
C89 C 0.1092(9) 0.2924(9) 0.9181(19) 0.233(9) Uani 1 1 d GU . .
C90 C 0.1186(7) 0.2906(9) 0.9953(18) 0.235(9) Uani 1 1 d GU . .
C91 C 0.0948(10) 0.3229(12) 1.0322(10) 0.246(9) Uani 1 1 d GU . .
H91 H 0.1011 0.3217 1.0838 0.295 Uiso 1 1 calc R . .
C92 C 0.0618(9) 0.3571(9) 0.9919(18) 0.239(9) Uani 1 1 d GU . .
H92 H 0.0459 0.3788 1.0166 0.286 Uiso 1 1 calc R . .
C93 C 0.0524(7) 0.3590(9) 0.9147(18) 0.234(9) Uani 1 1 d GU . .
H93 H 0.0303 0.3819 0.8877 0.281 Uiso 1 1 calc R . .
C94 C 0.0761(10) 0.3266(11) 0.8778(10) 0.236(9) Uani 1 1 d GU . .
H94 H 0.0699 0.3279 0.8262 0.283 Uiso 1 1 calc R . .
Cl1 Cl 0.47801(12) 0.24136(13) 0.3781(2) 0.0566(8) Uani 1 1 d . . .
Cl2 Cl 0.02073(17) 0.25731(17) 0.1826(3) 0.0933(14) Uani 1 1 d . . .
Cl3 Cl 0.1373(5) 0.2473(4) 0.8746(6) 0.116(3) Uani 0.50 1 d P . .
Cl4 Cl 0.1632(8) 0.2494(6) 1.0445(8) 0.202(8) Uani 0.50 1 d P . .
N1 N 0.3094(5) 0.0000 0.7352(7) 0.040(2) Uani 1 2 d SU . .
N2 N 0.3233(4) 0.0921(4) 0.7558(5) 0.0469(16) Uani 1 1 d U . .
N3 N 0.2412(4) 0.0770(4) 0.7047(5) 0.0419(16) Uani 1 1 d U A .
N4 N 0.1605(4) 0.0926(4) 0.6858(5) 0.0496(17) Uani 1 1 d U . .
N5 N 0.1724(5) 0.0000 0.6727(8) 0.046(2) Uani 1 2 d SU . .
N11 N 0.1713(5) 0.0000 0.3539(7) 0.033(2) Uani 1 2 d SU . .
N12 N 0.2431(3) 0.0798(3) 0.3844(5) 0.0328(14) Uani 1 1 d U A .
N13 N 0.3159(4) 0.0000 0.4196(7) 0.0301(19) Uani 1 2 d SU . .
Y1 Y 0.24125(5) 0.0000 0.63722(8) 0.0262(4) Uani 1 2 d S . .
Y2 Y 0.24229(5) 0.0000 0.44689(7) 0.0232(4) Uani 1 2 d S . .
O1 O 0.5367(4) 0.0784(5) 0.7256(8) 0.106(3) Uani 1 1 d U . .
O2 O 0.4891(6) 0.0504(6) 0.5752(9) 0.134(4) Uiso 1 1 d U . .
N8 N 0.2434(5) 0.1310(4) 0.5466(6) 0.0495(16) Uani 1 1 d U . .
N6 N 0.1257(6) 0.0000 0.4992(8) 0.054(2) Uani 1 2 d SU . .
N10 N 0.3571(5) 0.0000 0.6028(8) 0.046(2) Uani 1 2 d SU . .
C99 C 0.5359(7) 0.0223(7) 0.7242(12) 0.113(5) Uani 1 1 d U . .
O3 O 0.0131(9) 0.0000 0.0854(15) 0.158(8) Uiso 1 2 d S . .
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
N4 C1 N3 125.7(11) . .
N4 C1 C2 125.2(11) . .
N3 C1 C2 108.8(11) . .
C3 C2 C7 120.0 . .
C3 C2 C1 132.3(8) . .
C7 C2 C1 107.7(8) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 C8 133.2(8) . .
C2 C7 C8 106.6(8) . .
N2 C8 N3 127.9(11) . .
N2 C8 C7 121.9(11) . .
N3 C8 C7 110.0(11) . .
N2 C9 N1 125.9(12) . .
N2 C9 C10 125.4(12) . .
N1 C9 C10 108.7(11) . .
C11 C10 C10 120.6(10) . 6
C11 C10 C9 131.2(14) . .
C10 C10 C9 107.9(7) 6 .
C10 C11 C12 115.8(16) . .
C10 C11 H11 122.1 . .
C12 C11 H11 122.1 . .
C12 C12 C11 123.5(10) 6 .
C12 C12 H12 118.2 6 .
C11 C12 H12 118.2 . .
N4 C13 N5 124.8(12) . .
N4 C13 C14 127.9(12) . .
N5 C13 C14 107.1(12) . .
C14 C14 C15 124.0(9) 6 .
C14 C14 C13 109.2(8) 6 .
C15 C14 C13 126.6(13) . .
C14 C15 C16 111.9(15) . .
C14 C15 H15 124.0 . .
C16 C15 H15 124.0 . .
C16 C16 C15 123.8(10) 6 .
C16 C16 H16 118.1 6 .
C15 C16 H16 118.1 . .
N7 C17 C18 110(10) . .
N7 C17 N6 120(10) . .
C18 C17 N6 130(2) . .
C19 C18 C23 120.0 . .
C19 C18 C17 132.0(15) . .
C23 C18 C17 108.0(15) . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 C24 129.5(16) . .
C18 C23 C24 110.3(16) . .
N8 C24 C23 122(3) . .
N8 C24 N7 135(10) . .
C23 C24 N7 103(10) . .
N8 C24 C25 27.0(14) . .
C23 C24 C25 149(3) . .
N7 C24 C25 108(10) . .
N8 C25 C26 118(3) . .
N8 C25 N9 140(6) . .
C26 C25 N9 101(6) . .
N8 C25 C24 31.7(17) . .
C26 C25 C24 150(3) . .
N9 C25 C24 108(6) . .
C27 C26 C31 120.0 . .
C27 C26 C25 129.9(16) . .
C31 C26 C25 109.5(16) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 C32 130.1(16) . .
C26 C31 C32 109.6(16) . .
N9 C32 C31 110(8) . .
N9 C32 N10 120(8) . .
C31 C32 N10 130(2) . .
C17 N7 C24 108(10) . .
C17 N7 Y1 118(10) . .
C24 N7 Y1 110(10) . .
C17 N7 Y2 124(10) . .
C24 N7 Y2 110(10) . .
Y1 N7 Y2 86(9) . .
C32 N9 C25 110(10) . .
C32 N9 Y1 116(6) . .
C25 N9 Y1 108(8) . .
C32 N9 Y2 126(10) . .
C25 N9 Y2 109(5) . .
Y1 N9 Y2 86(5) . .
N9A C25A C26A 113(7) . .
N9A C25A N8 119(7) . .
C26A C25A N8 128.4(19) . .
C27A C26A C31A 120.0 . .
C27A C26A C25A 131.8(14) . .
C31A C26A C25A 107.8(14) . .
C26A C27A C28A 120.0 . .
C26A C27A H27A 120.0 . .
C28A C27A H27A 120.0 . .
C29A C28A C27A 120.0 . .
C29A C28A H28A 120.0 . .
C27A C28A H28A 120.0 . .
C28A C29A C30A 120.0 . .
C28A C29A H29A 120.0 . .
C30A C29A H29A 120.0 . .
C31A C30A C29A 120.0 . .
C31A C30A H30A 120.0 . .
C29A C30A H30A 120.0 . .
C30A C31A C26A 120.0 . .
C30A C31A C32A 132.6(15) . .
C26A C31A C32A 107.4(15) . .
N10 C32A C31A 122(3) . .
N10 C32A N9A 131(7) . .
C31A C32A N9A 107(6) . .
N10 C32A C32A 26(2) . 6
C31A C32A C32A 148.1(13) . 6
N9A C32A C32A 104(6) . 6
N6 C17A C18A 122(3) . .
N6 C17A N7A 133(10) . .
C18A C17A N7A 104(10) . .
N6 C17A C17A 27(2) . 6
C18A C17A C17A 149.4(13) . 6
N7A C17A C17A 106(10) . 6
C19A C18A C23A 120.0 . .
C19A C18A C17A 132.6(15) . .
C23A C18A C17A 107.4(15) . .
C18A C19A C20A 120.0 . .
C18A C19A H19A 120.0 . .
C20A C19A H19A 120.0 . .
C19A C20A C21A 120.0 . .
C19A C20A H20A 120.0 . .
C21A C20A H20A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21A 120.0 . .
C20A C21A H21A 120.0 . .
C23A C22A C21A 120.0 . .
C23A C22A H22A 120.0 . .
C21A C22A H22A 120.0 . .
C22A C23A C18A 120.0 . .
C22A C23A C24A 128.6(15) . .
C18A C23A C24A 110.8(15) . .
N7A C24A C23A 110(10) . .
N7A C24A N8 119(10) . .
C23A C24A N8 131(2) . .
C25A N9A C32A 105(10) . .
C25A N9A Y1 120(9) . .
C32A N9A Y1 112(6) . .
C25A N9A Y2 121(6) . .
C32A N9A Y2 114(8) . .
Y1 N9A Y2 85(5) . .
C24A N7A C17A 107(10) . .
C24A N7A Y1 118(10) . .
C17A N7A Y1 110(10) . .
C24A N7A Y2 121(10) . .
C17A N7A Y2 113(9) . .
Y1 N7A Y2 86(9) . .
C33 C33 C34 109.8(6) 6 .
C33 C33 H33 125.1 6 .
C34 C33 H33 125.1 . .
C35 C34 N11 125.7(11) . .
C35 C34 C33 126.3(11) . .
N11 C34 C33 107.7(10) . .
C34 C35 C36 126.8(11) . .
C34 C35 C44 117.2(11) . .
C36 C35 C44 115.7(10) . .
N12 C36 C37 110.6(10) . .
N12 C36 C35 123.5(10) . .
C37 C36 C35 125.4(10) . .
C38 C37 C36 106.3(10) . .
C38 C37 H37 126.9 . .
C36 C37 H37 126.9 . .
C37 C38 C39 109.3(10) . .
C37 C38 H38 125.4 . .
C39 C38 H38 125.4 . .
C40 C39 N12 124.1(10) . .
C40 C39 C38 126.3(10) . .
N12 C39 C38 109.5(10) . .
C39 C40 C41 127.4(10) . .
C39 C40 C49 117.3(10) . .
C41 C40 C49 114.7(10) . .
N13 C41 C40 125.8(11) . .
N13 C41 C42 110.0(10) . .
C40 C41 C42 123.4(10) . .
C42 C42 C41 106.8(6) 6 .
C42 C42 H42 126.6 6 .
C41 C42 H42 126.6 . .
C48 C43 C44 120.5(13) . .
C48 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 115.8(11) . .
C45 C44 C35 124.4(11) . .
C43 C44 C35 119.7(11) . .
C44 C45 C46 125.0(12) . .
C44 C45 H45 117.5 . .
C46 C45 H45 117.5 . .
C47 C46 C45 117.4(13) . .
C47 C46 H46 121.3 . .
C45 C46 H46 121.3 . .
C46 C47 C48 122.3(12) . .
C46 C47 Cl2 119.9(11) . .
C48 C47 Cl2 117.8(11) . .
C47 C48 C43 118.8(13) . .
C47 C48 H48 120.6 . .
C43 C48 H48 120.6 . .
C54 C49 C50 118.3(11) . .
C54 C49 C40 121.7(11) . .
C50 C49 C40 119.9(10) . .
C51 C50 C49 119.5(12) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C50 122.1(13) . .
C52 C51 H51 118.9 . .
C50 C51 H51 118.9 . .
C51 C52 C53 118.0(11) . .
C51 C52 Cl1 121.8(10) . .
C53 C52 Cl1 120.2(9) . .
C54 C53 C52 119.6(12) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C49 122.4(12) . .
C53 C54 H54 118.8 . .
C49 C54 H54 118.8 . .
C62 C57 C62 114.1(19) 6 .
C62 C57 C58 115.8(11) 6 .
C62 C57 C58 115.8(11) . .
C59 C58 C59 117(2) . 6
C59 C58 C57 117.3(11) . .
C59 C58 C57 117.3(11) 6 .
C60 C59 C58 124.8(17) . .
C60 C59 C78 115.7(14) . .
C58 C59 C78 106.4(14) . .
C59 C60 C61 115.4(15) . .
C59 C60 C68 120.4(16) . .
C61 C60 C68 113.7(15) . .
C62 C61 C60 123.9(15) . .
C62 C61 C66 117.6(14) . .
C60 C61 C66 106.0(14) . .
C61 C62 C57 122.3(16) . .
C61 C62 C63 120.4(13) . .
C57 C62 C63 106.0(13) . .
C64 C63 C63 123.0(10) . 6
C64 C63 C62 116.9(15) . .
C63 C63 C62 106.9(8) 6 .
C65 C64 C63 121.0(18) . .
C65 C64 C69 113.3(17) . .
C63 C64 C69 113.5(15) . .
C66 C65 C64 127.6(17) . .
C66 C65 C71 113.5(16) . .
C64 C65 C71 107.9(16) . .
C65 C66 C67 126.6(16) . .
C65 C66 C61 116.4(15) . .
C67 C66 C61 104.8(14) . .
C73 C67 C68 124.1(18) . .
C73 C67 C66 110.9(16) . .
C68 C67 C66 107.6(15) . .
C76 C68 C67 122.4(17) . .
C76 C68 C60 119.4(17) . .
C67 C68 C60 107.8(16) . .
C69 C69 C70 121.5(10) 6 .
C69 C69 C64 123.4(9) 6 .
C70 C69 C64 105.4(15) . .
C79 C70 C71 121(2) . .
C79 C70 C69 115.4(17) . .
C71 C70 C69 109.0(16) . .
C72 C71 C70 123.5(19) . .
C72 C71 C65 119.8(17) . .
C70 C71 C65 104.1(16) . .
C71 C72 C73 119.8(17) . .
C71 C72 C81 119.5(17) . .
C73 C72 C81 105.3(17) . .
C67 C73 C72 128.9(19) . .
C67 C73 C74 116.0(18) . .
C72 C73 C74 109.5(17) . .
C75 C74 C73 121.9(17) . .
C75 C74 C82 117.1(17) . .
C73 C74 C82 107.0(16) . .
C74 C75 C85 124.1(18) . .
C74 C75 C76 118.2(18) . .
C85 C75 C76 104.3(15) . .
C68 C76 C77 126.3(18) . .
C68 C76 C75 116.1(17) . .
C77 C76 C75 105.1(17) . .
C78 C77 C76 117.5(19) . .
C78 C77 C86 118.0(17) . .
C76 C77 C86 114.1(16) . .
C77 C78 C59 120.3(16) . .
C77 C78 C78 119.9(11) . 6
C59 C78 C78 105.2(8) . 6
C70 C79 C79 123.0(12) . 6
C70 C79 C80 117.0(17) . .
C79 C79 C80 107.9(9) 6 .
C81 C80 C87 119.0(19) . .
C81 C80 C79 122.5(17) . .
C87 C80 C79 107.4(16) . .
C80 C81 C82 121.5(18) . .
C80 C81 C72 116.6(18) . .
C82 C81 C72 111.6(16) . .
C83 C82 C81 121.5(17) . .
C83 C82 C74 119.4(17) . .
C81 C82 C74 106.1(16) . .
C82 C83 C84 121.8(15) . .
C82 C83 C88 119.5(18) . .
C84 C83 C88 107.2(15) . .
C85 C84 C83 117.5(16) . .
C85 C84 C84 122.8(10) . 6
C83 C84 C84 108.0(9) . 6
C75 C85 C84 120.0(18) . .
C75 C85 C86 112.6(16) . .
C84 C85 C86 114.3(16) . .
C86 C86 C77 122.0(10) 6 .
C86 C86 C85 122.8(10) 6 .
C77 C86 C85 103.8(16) . .
C88 C87 C80 118.8(14) . 6
C88 C87 C80 118.8(14) . .
C80 C87 C80 109(2) 6 .
C87 C88 C83 119.6(13) . .
C87 C88 C83 119.6(13) . 6
C83 C88 C83 109(2) . 6
C90 C89 C94 120.0 . .
C90 C89 Cl3 118(2) . .
C94 C89 Cl3 122(2) . .
C89 C90 C91 120.0 . .
C89 C90 Cl4 118(3) . .
C91 C90 Cl4 122(3) . .
C90 C91 C92 120.0 . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
C93 C92 C91 120.0 . .
C93 C92 H92 120.0 . .
C91 C92 H92 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C93 C94 C89 120.0 . .
C93 C94 H94 120.0 . .
C89 C94 H94 120.0 . .
C9 N1 C9 106.4(15) . 6
C9 N1 Y1 125.4(7) . .
C9 N1 Y1 125.4(7) 6 .
C9 N2 C8 125.1(11) . .
C1 N3 C8 106.7(10) . .
C1 N3 Y1 126.1(8) . .
C8 N3 Y1 124.8(8) . .
C1 N4 C13 127.6(11) . .
C13 N5 C13 106.7(15) 6 .
C13 N5 Y1 125.5(8) 6 .
C13 N5 Y1 125.5(8) . .
C34 N11 C34 104.9(13) 6 .
C34 N11 Y2 127.3(7) 6 .
C34 N11 Y2 127.3(7) . .
C39 N12 C36 103.9(9) . .
C39 N12 Y2 126.2(7) . .
C36 N12 Y2 125.5(7) . .
C41 N13 C41 106.3(13) . 6
C41 N13 Y2 126.6(7) . .
C41 N13 Y2 126.6(7) 6 .
N5 Y1 N3 73.9(3) . .
N5 Y1 N3 73.9(3) . 6
N3 Y1 N3 115.1(4) . 6
N5 Y1 N1 115.9(5) . .
N3 Y1 N1 73.1(3) . .
N3 Y1 N1 73.1(3) 6 .
N5 Y1 N9A 144(3) . .
N3 Y1 N9A 85(3) . .
N3 Y1 N9A 142(3) 6 .
N1 Y1 N9A 84(3) . .
N5 Y1 N9A 144(3) . 6
N3 Y1 N9A 142(3) . 6
N3 Y1 N9A 85(3) 6 6
N1 Y1 N9A 84(3) . 6
N9A Y1 N9A 63(7) . 6
N5 Y1 N7 84(7) . 6
N3 Y1 N7 143(5) . 6
N3 Y1 N7 85(4) 6 6
N1 Y1 N7 144(5) . 6
N9A Y1 N7 96(7) . 6
N9A Y1 N7 64(7) 6 6
N5 Y1 N7 84(7) . .
N3 Y1 N7 85(4) . .
N3 Y1 N7 143(5) 6 .
N1 Y1 N7 144(6) . .
N9A Y1 N7 64(7) . .
N9A Y1 N7 96(7) 6 .
N7 Y1 N7 63(9) 6 .
N5 Y1 N7A 84(7) . 6
N3 Y1 N7A 143(5) . 6
N3 Y1 N7A 86(4) 6 6
N1 Y1 N7A 144(5) . 6
N9A Y1 N7A 96(6) . 6
N9A Y1 N7A 65(7) 6 6
N7 Y1 N7A 1(9) 6 6
N7 Y1 N7A 62.4(5) . 6
N5 Y1 N7A 84(7) . .
N3 Y1 N7A 86(4) . .
N3 Y1 N7A 143(5) 6 .
N1 Y1 N7A 144(5) . .
N9A Y1 N7A 65(7) . .
N9A Y1 N7A 96(6) 6 .
N7 Y1 N7A 62.4(4) 6 .
N7 Y1 N7A 1(9) . .
N7A Y1 N7A 62(9) 6 .
N5 Y1 N9 143(3) . .
N3 Y1 N9 85(4) . .
N3 Y1 N9 143(3) 6 .
N1 Y1 N9 85(3) . .
N9A Y1 N9 1(5) . .
N9A Y1 N9 62.7(4) 6 .
N7 Y1 N9 96(6) 6 .
N7 Y1 N9 63(7) . .
N7A Y1 N9 95(7) 6 .
N7A Y1 N9 64(7) . .
N5 Y1 N9 143(3) . 6
N3 Y1 N9 143(4) . 6
N3 Y1 N9 85(3) 6 6
N1 Y1 N9 85(3) . 6
N9A Y1 N9 62.7(4) . 6
N9A Y1 N9 1(5) 6 6
N7 Y1 N9 63(7) 6 6
N7 Y1 N9 96(6) . 6
N7A Y1 N9 64(7) 6 6
N7A Y1 N9 95(7) . 6
N9 Y1 N9 63(7) . 6
N12 Y2 N12 120.6(4) 6 .
N12 Y2 N11 76.4(3) 6 .
N12 Y2 N11 76.4(3) . .
N12 Y2 N13 76.4(3) 6 .
N12 Y2 N13 76.4(3) . .
N11 Y2 N13 123.4(4) . .
N12 Y2 N7A 85(6) 6 6
N12 Y2 N7A 141(5) . 6
N11 Y2 N7A 83(6) . 6
N13 Y2 N7A 141(5) . 6
N12 Y2 N7A 141(5) 6 .
N12 Y2 N7A 85(6) . .
N11 Y2 N7A 83(6) . .
N13 Y2 N7A 141(5) . .
N7A Y2 N7A 61(10) 6 .
N12 Y2 N9 142(3) 6 .
N12 Y2 N9 84(3) . .
N11 Y2 N9 142(4) . .
N13 Y2 N9 82(4) . .
N7A Y2 N9 93(7) 6 .
N7A Y2 N9 63(7) . .
N12 Y2 N9 84(3) 6 6
N12 Y2 N9 142(3) . 6
N11 Y2 N9 142(4) . 6
N13 Y2 N9 82(4) . 6
N7A Y2 N9 63(7) 6 6
N7A Y2 N9 93(7) . 6
N9 Y2 N9 62(6) . 6
N12 Y2 N7 142(5) 6 .
N12 Y2 N7 84(6) . .
N11 Y2 N7 83(6) . .
N13 Y2 N7 141(5) . .
N7A Y2 N7 61.1(4) 6 .
N7A Y2 N7 1(10) . .
N9 Y2 N7 62(6) . .
N9 Y2 N7 93(7) 6 .
N12 Y2 N7 84(6) 6 6
N12 Y2 N7 142(5) . 6
N11 Y2 N7 83(6) . 6
N13 Y2 N7 141(5) . 6
N7A Y2 N7 1(10) 6 6
N7A Y2 N7 61.1(4) . 6
N9 Y2 N7 93(7) . 6
N9 Y2 N7 62(6) 6 6
N7 Y2 N7 61(10) . 6
N12 Y2 N9A 141(3) 6 .
N12 Y2 N9A 85(3) . .
N11 Y2 N9A 142(3) . .
N13 Y2 N9A 82(4) . .
N7A Y2 N9A 93(7) 6 .
N7A Y2 N9A 63(6) . .
N9 Y2 N9A 1(6) . .
N9 Y2 N9A 61.0(4) 6 .
N7 Y2 N9A 62(7) . .
N7 Y2 N9A 93(7) 6 .
N12 Y2 N9A 85(3) 6 6
N12 Y2 N9A 141(3) . 6
N11 Y2 N9A 142(3) . 6
N13 Y2 N9A 82(4) . 6
N7A Y2 N9A 63(6) 6 6
N7A Y2 N9A 93(7) . 6
N9 Y2 N9A 61.0(4) . 6
N9 Y2 N9A 1(6) 6 6
N7 Y2 N9A 93(7) . 6
N7 Y2 N9A 62(7) 6 6
N9A Y2 N9A 60(6) . 6
C25 N8 C24 121(3) . .
C25 N8 C25A 3(3) . .
C24 N8 C25A 124(2) . .
C25 N8 C24A 122(3) . .
C24 N8 C24A 2(2) . .
C25A N8 C24A 124.3(17) . .
C17A N6 C17A 126(4) . 6
C17A N6 C17 4(3) . .
C17A N6 C17 124(2) 6 .
C17A N6 C17 124(2) . 6
C17A N6 C17 4(3) 6 6
C17 N6 C17 122(2) . 6
C32A N10 C32A 127(4) 6 .
C32A N10 C32 4(3) 6 6
C32A N10 C32 124.6(19) . 6
C32A N10 C32 124.6(19) 6 .
C32A N10 C32 4(3) . .
C32 N10 C32 122(3) 6 .
C99 C99 O1 178.8(13) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.303(16) .
C1 N3 1.388(15) .
C1 C2 1.439(14) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.420(13) .
C8 N2 1.311(16) .
C8 N3 1.397(16) .
C9 N2 1.297(15) .
C9 N1 1.416(15) .
C9 C10 1.484(18) .
C10 C11 1.354(19) .
C10 C10 1.36(3) 6
C11 C12 1.38(2) .
C11 H11 0.9300 .
C12 C12 1.21(3) 6
C12 H12 0.9300 .
C13 N4 1.334(16) .
C13 N5 1.405(15) .
C13 C14 1.448(19) .
C14 C14 1.30(3) 6
C14 C15 1.42(2) .
C15 C16 1.45(2) .
C15 H15 0.9300 .
C16 C16 1.28(3) 6
C16 H16 0.9300 .
C17 N7 1.3(3) .
C17 C18 1.49(3) .
C17 N6 1.51(3) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.43(3) .
C24 N8 1.05(3) .
C24 N7 1.6(2) .
C24 C25 1.70(4) .
C25 N8 0.90(3) .
C25 C26 1.46(3) .
C25 N9 1.64(16) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.51(3) .
C32 N9 1.26(16) .
C32 N10 1.52(3) .
N7 Y1 2.6(3) .
N7 Y2 2.6(3) .
N9 Y1 2.59(16) .
N9 Y2 2.63(13) .
C25A N9A 1.31(17) .
C25A C26A 1.46(3) .
C25A N8 1.51(3) .
C26A C27A 1.3900 .
C26A C31A 1.3900 .
C27A C28A 1.3900 .
C27A H27A 0.9300 .
C28A C29A 1.3900 .
C28A H28A 0.9300 .
C29A C30A 1.3900 .
C29A H29A 0.9300 .
C30A C31A 1.3900 .
C30A H30A 0.9300 .
C31A C32A 1.44(3) .
C32A N10 1.06(3) .
C32A N9A 1.54(16) .
C32A C32A 1.91(5) 6
C17A N6 1.00(3) .
C17A C18A 1.48(3) .
C17A N7A 1.6(3) .
C17A C17A 1.78(5) 6
C18A C19A 1.3900 .
C18A C23A 1.3900 .
C19A C20A 1.3900 .
C19A H19A 0.9300 .
C20A C21A 1.3900 .
C20A H20A 0.9300 .
C21A C22A 1.3900 .
C21A H21A 0.9300 .
C22A C23A 1.3900 .
C22A H22A 0.9300 .
C23A C24A 1.50(3) .
C24A N7A 1.3(3) .
C24A N8 1.56(3) .
N9A Y1 2.58(16) .
N9A Y2 2.67(13) .
N7A Y1 2.6(3) .
N7A Y2 2.6(3) .
C33 C33 1.28(2) 6
C33 C34 1.432(16) .
C33 H33 0.9300 .
C34 C35 1.370(15) .
C34 N11 1.420(14) .
C35 C36 1.451(16) .
C35 C44 1.487(16) .
C36 N12 1.399(14) .
C36 C37 1.443(16) .
C37 C38 1.321(16) .
C37 H37 0.9300 .
C38 C39 1.431(15) .
C38 H38 0.9300 .
C39 C40 1.389(16) .
C39 N12 1.393(14) .
C40 C41 1.431(15) .
C40 C49 1.538(16) .
C41 N13 1.354(13) .
C41 C42 1.442(16) .
C42 C42 1.33(2) 6
C42 H42 0.9300 .
C43 C48 1.394(16) .
C43 C44 1.414(17) .
C43 H43 0.9300 .
C44 C45 1.354(17) .
C45 C46 1.368(16) .
C45 H45 0.9300 .
C46 C47 1.351(18) .
C46 H46 0.9300 .
C47 C48 1.363(19) .
C47 Cl2 1.761(13) .
C48 H48 0.9300 .
C49 C54 1.352(15) .
C49 C50 1.405(16) .
C50 C51 1.363(17) .
C50 H50 0.9300 .
C51 C52 1.351(17) .
C51 H51 0.9300 .
C52 C53 1.418(17) .
C52 Cl1 1.740(12) .
C53 C54 1.350(17) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C57 C62 1.419(18) 6
C57 C62 1.419(18) .
C57 C58 1.44(3) .
C58 C59 1.409(18) .
C58 C59 1.409(18) 6
C59 C60 1.37(2) .
C59 C78 1.56(2) .
C60 C61 1.38(2) .
C60 C68 1.46(2) .
C61 C62 1.33(2) .
C61 C66 1.55(2) .
C62 C63 1.52(2) .
C63 C64 1.38(2) .
C63 C63 1.50(3) 6
C64 C65 1.31(2) .
C64 C69 1.52(2) .
C65 C66 1.31(2) .
C65 C71 1.64(2) .
C66 C67 1.55(2) .
C67 C73 1.35(2) .
C67 C68 1.43(2) .
C68 C76 1.29(2) .
C69 C69 1.33(3) 6
C69 C70 1.51(2) .
C70 C79 1.31(2) .
C70 C71 1.47(2) .
C71 C72 1.29(2) .
C72 C73 1.41(2) .
C72 C81 1.51(2) .
C73 C74 1.46(3) .
C74 C75 1.34(2) .
C74 C82 1.51(2) .
C75 C85 1.41(2) .
C75 C76 1.61(2) .
C76 C77 1.39(2) .
C77 C78 1.35(2) .
C77 C86 1.45(2) .
C78 C78 1.59(3) 6
C79 C79 1.48(3) 6
C79 C80 1.53(3) .
C80 C81 1.35(2) .
C80 C87 1.49(2) .
C81 C82 1.37(2) .
C82 C83 1.36(2) .
C83 C84 1.46(2) .
C83 C88 1.46(2) .
C84 C85 1.41(2) .
C84 C84 1.48(3) 6
C85 C86 1.49(2) .
C86 C86 1.39(3) 6
C87 C88 1.35(3) .
C87 C80 1.49(2) 6
C88 C83 1.46(2) 6
C89 C90 1.3900 .
C89 C94 1.3900 .
C89 Cl3 1.76(2) .
C90 C91 1.3900 .
C90 Cl4 1.77(3) .
C91 C92 1.3900 .
C91 H91 0.9300 .
C92 C93 1.3900 .
C92 H92 0.9300 .
C93 C94 1.3900 .
C93 H93 0.9300 .
C94 H94 0.9300 .
N1 C9 1.416(15) 6
N1 Y1 2.357(14) .
N3 Y1 2.343(9) .
N5 C13 1.405(15) 6
N5 Y1 2.338(14) .
N11 C34 1.420(14) 6
N11 Y2 2.369(13) .
N12 Y2 2.361(9) .
N13 C41 1.354(13) 6
N13 Y2 2.402(13) .
Y1 N3 2.343(9) 6
Y1 N9A 2.58(16) 6
Y1 N7 2.6(3) 6
Y1 N7A 2.6(3) 6
Y1 N9 2.59(16) 6
Y2 N12 2.361(9) 6
Y2 N7A 2.6(3) 6
Y2 N9 2.63(13) 6
Y2 N7 2.6(3) 6
Y2 N9A 2.67(13) 6
O1 C99 1.441(19) .
N6 C17A 1.00(3) 6
N6 C17 1.51(3) 6
N10 C32A 1.06(3) 6
N10 C32 1.52(3) 6
C99 C99 1.15(3) 6
