#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211284.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_7211284
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Simonov, Sergey V.'
'Yudanova, Evgeniya I.'
'Khasanov, Salavat S.'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Experimental observation of C60 LUMO splitting in the C60(2-) dianions
 due to the Jahn-Teller effect. Comparison with the C60(˙-) radical
 anions.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9136
_journal_page_last               9144
_journal_paper_doi               10.1039/c3cp44359k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C60, 2(C7 H17 N2), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C86 H42 Cl4 N4'
_chemical_formula_weight         1273.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
SHELXL-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.549(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.656(3)
_cell_length_b                   13.5007(9)
_cell_length_c                   14.8007(15)
_cell_measurement_reflns_used    10305
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.8154
_cell_measurement_theta_min      2.9915
_cell_volume                     5432.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     898
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+11.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                5011
_reflns_number_total             6429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp44359k.txt
_cod_data_source_block           C60_TMP2_DCB2_90K
_cod_original_cell_volume        5432.3(9)
_cod_database_code               7211284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N1 N 0.04684(7) 0.24904(12) 0.19640(15) 0.0263(4) Uani 1 1 d U . .
N2 N 0.12513(8) 0.24821(12) 0.39428(14) 0.0266(4) Uani 1 1 d U . .
C1 C 0.07620(9) 0.16021(15) 0.23644(16) 0.0265(4) Uani 1 1 d U . .
H1A H 0.1040 0.1591 0.2177 0.032 Uiso 1 1 calc R . .
H1B H 0.0564 0.1018 0.2090 0.032 Uiso 1 1 calc R . .
C2 C 0.07658(8) 0.33734(15) 0.23706(17) 0.0278(4) Uani 1 1 d U . .
H2A H 0.0570 0.3961 0.2099 0.033 Uiso 1 1 calc R . .
H2B H 0.1044 0.3381 0.2184 0.033 Uiso 1 1 calc R . .
C3 C 0.09441(9) 0.15807(15) 0.34697(17) 0.0309(5) Uani 1 1 d U . .
H3A H 0.1140 0.0988 0.3718 0.037 Uiso 1 1 calc R . .
H3B H 0.0665 0.1550 0.3653 0.037 Uiso 1 1 calc R . .
C4 C 0.09475(9) 0.33902(16) 0.34741(18) 0.0317(5) Uani 1 1 d U . .
H4A H 0.0668 0.3425 0.3657 0.038 Uiso 1 1 calc R . .
H4B H 0.1146 0.3979 0.3726 0.038 Uiso 1 1 calc R . .
C5 C 0.02728(9) 0.24978(16) 0.08988(19) 0.0309(5) Uani 1 1 d U . .
H5A H 0.0082 0.1910 0.0648 0.046 Uiso 1 1 calc R . .
H5B H 0.0539 0.2518 0.0686 0.046 Uiso 1 1 calc R . .
H5C H 0.0068 0.3070 0.0655 0.046 Uiso 1 1 calc R . .
C6 C 0.17253(9) 0.24815(15) 0.38215(18) 0.0286(5) Uani 1 1 d U . .
H6A H 0.1908 0.1896 0.4118 0.043 Uiso 1 1 calc R . .
H6B H 0.1913 0.3057 0.4136 0.043 Uiso 1 1 calc R . .
H6C H 0.1661 0.2492 0.3132 0.043 Uiso 1 1 calc R . .
C7 C 0.13644(12) 0.24823(19) 0.50218(19) 0.0414(6) Uani 1 1 d U . .
H7A H 0.1063 0.2484 0.5118 0.062 Uiso 1 1 calc R . .
H7B H 0.1552 0.3062 0.5320 0.062 Uiso 1 1 calc R . .
H7C H 0.1551 0.1901 0.5320 0.062 Uiso 1 1 calc R . .
C301 C 0.19873(9) 0.98191(15) 0.51827(17) 0.0189(4) Uani 0.878(2) 1 d PDU A 1
C302 C 0.22894(9) 1.00870(17) 0.46559(18) 0.0201(4) Uani 0.878(2) 1 d PDU A 1
C303 C 0.27923(9) 1.00635(18) 0.53208(18) 0.0193(4) Uani 0.878(2) 1 d PDU A 1
C304 C 0.28085(9) 0.97816(19) 0.62830(18) 0.0205(5) Uani 0.878(2) 1 d PDU A 1
C305 C 0.23046(8) 0.96320(16) 0.61960(17) 0.0194(4) Uani 0.878(2) 1 d PDU A 1
C306 C 0.15640(8) 0.92441(16) 0.47257(17) 0.0179(4) Uani 0.878(2) 1 d PDU A 1
C307 C 0.14247(9) 0.89130(18) 0.37097(18) 0.0214(5) Uani 0.878(2) 1 d PDU A 1
C308 C 0.17194(9) 0.91626(18) 0.32070(17) 0.0224(5) Uani 0.878(2) 1 d PDU A 1
C309 C 0.21504(10) 0.97513(18) 0.36713(18) 0.0235(5) Uani 0.878(2) 1 d PDU A 1
C310 C 0.25351(10) 0.93715(17) 0.33750(18) 0.0242(5) Uani 0.878(2) 1 d PDU A 1
C311 C 0.30187(10) 0.93478(17) 0.40276(19) 0.0255(5) Uani 0.878(2) 1 d PDU . 1
C312 C 0.31612(10) 0.9698(2) 0.5030(2) 0.0237(5) Uani 0.878(2) 1 d PDU A 1
C313 C 0.35399(9) 0.90659(18) 0.5665(2) 0.0235(5) Uani 0.878(2) 1 d PDU . 1
C314 C 0.35594(10) 0.87926(19) 0.65958(19) 0.0230(5) Uani 0.878(2) 1 d PDU A 1
C315 C 0.31807(9) 0.9170(2) 0.69041(18) 0.0198(5) Uani 0.878(2) 1 d PDU A 1
C316 C 0.30616(9) 0.8401(2) 0.74506(19) 0.0193(5) Uani 0.878(2) 1 d PDU A 1
C317 C 0.25821(9) 0.82442(19) 0.73618(16) 0.0207(5) Uani 0.878(2) 1 d PDU A 1
C318 C 0.21956(8) 0.88857(17) 0.67177(16) 0.0216(4) Uani 0.878(2) 1 d PDU A 1
C319 C 0.17555(9) 0.82846(18) 0.62410(18) 0.0214(5) Uani 0.878(2) 1 d PDU A 1
C320 C 0.14492(8) 0.84666(17) 0.52661(18) 0.0195(4) Uani 0.878(2) 1 d PDU A 1
C321 C 0.12427(8) 0.76465(18) 0.45897(19) 0.0222(5) Uani 0.878(2) 1 d PDU A 1
C322 C 0.12231(8) 0.79183(18) 0.36319(17) 0.0235(5) Uani 0.878(2) 1 d PDU . 1
C323 C 0.18255(10) 0.8419(2) 0.26034(18) 0.0240(5) Uani 0.878(2) 1 d PDU . 1
C324 C 0.23242(10) 0.85470(18) 0.26929(19) 0.0235(5) Uani 0.878(2) 1 d PDU . 1
C325 C 0.36757(8) 0.78044(19) 0.69488(17) 0.0245(5) Uani 0.878(2) 1 d PDU . 1
C326 C 0.33683(11) 0.7540(2) 0.7464(2) 0.0234(6) Uani 0.878(2) 1 d PDU . 1
C327 C 0.23859(10) 0.7264(2) 0.72870(17) 0.0246(5) Uani 0.878(2) 1 d PDU . 1
C328 C 0.18720(10) 0.72899(19) 0.65888(19) 0.0240(5) Uani 0.878(2) 1 d PDU A 1
C329 C 0.16751(10) 0.65029(19) 0.5949(2) 0.0250(5) Uani 0.878(2) 1 d PDU . 1
C330 C 0.13603(9) 0.66804(18) 0.4943(2) 0.0234(5) Uani 0.878(2) 1 d PDU . 1
C401 C 0.1853(3) 0.9672(4) 0.4990(5) 0.0222(18) Uani 0.122(2) 1 d PDU A 2
C402 C 0.1992(3) 0.9339(5) 0.5997(5) 0.026(2) Uani 0.122(2) 1 d PDU A 2
C403 C 0.1696(3) 0.8512(6) 0.6000(5) 0.025(2) Uani 0.122(2) 1 d PDU A 2
C404 C 0.1366(2) 0.8316(5) 0.4981(5) 0.0222(18) Uani 0.122(2) 1 d PDU A 2
C405 C 0.1463(2) 0.9047(5) 0.4351(5) 0.0207(17) Uani 0.122(2) 1 d PDU A 2
C406 C 0.2210(3) 1.0018(5) 0.4673(5) 0.0208(16) Uani 0.122(2) 1 d PDU A 2
C407 C 0.2727(3) 1.0044(8) 0.5360(5) 0.0220(17) Uani 0.122(2) 1 d PDU A 2
C408 C 0.2860(3) 0.9706(8) 0.6325(6) 0.0226(19) Uani 0.122(2) 1 d PDU A 2
C409 C 0.2496(3) 0.9361(6) 0.6652(5) 0.024(2) Uani 0.122(2) 1 d PDU A 2
C410 C 0.2699(3) 0.8511(7) 0.7309(6) 0.023(2) Uani 0.122(2) 1 d PDU A 2
C411 C 0.2410(4) 0.7713(8) 0.7295(9) 0.026(3) Uani 0.122(2) 1 d PDU . 2
C412 C 0.1893(3) 0.7699(6) 0.6640(5) 0.026(2) Uani 0.122(2) 1 d PDU A 2
C413 C 0.1764(5) 0.6710(6) 0.6298(7) 0.023(2) Uani 0.122(2) 1 d PDU . 2
C414 C 0.1458(4) 0.6514(5) 0.5310(6) 0.0199(19) Uani 0.122(2) 1 d PDU A 2
C415 C 0.1249(3) 0.7350(5) 0.4645(5) 0.0223(18) Uani 0.122(2) 1 d PDU A 2
C416 C 0.1225(3) 0.7087(6) 0.3682(5) 0.025(2) Uani 0.122(2) 1 d PDU A 2
C417 C 0.1319(3) 0.7775(6) 0.3080(5) 0.027(2) Uani 0.122(2) 1 d PDU A 2
C418 C 0.1441(3) 0.8781(6) 0.3431(5) 0.0220(17) Uani 0.122(2) 1 d PDU A 2
C419 C 0.1814(3) 0.9139(6) 0.3102(5) 0.0216(17) Uani 0.122(2) 1 d PDU A 2
C420 C 0.2188(3) 0.9748(6) 0.3714(5) 0.0227(18) Uani 0.122(2) 1 d PDU A 2
C421 C 0.2689(3) 0.9606(7) 0.3802(6) 0.022(2) Uani 0.122(2) 1 d PDU A 2
C422 C 0.3022(3) 0.9790(13) 0.4810(7) 0.0224(19) Uani 0.122(2) 1 d PDU . 2
C423 C 0.3296(3) 0.9084(15) 0.6777(11) 0.022(2) Uani 0.122(2) 1 d PDU . 2
C424 C 0.3205(4) 0.8366(12) 0.7407(14) 0.021(2) Uani 0.122(2) 1 d PDU . 2
C425 C 0.1576(6) 0.5753(6) 0.4775(8) 0.016(2) Uani 0.122(2) 1 d PDU . 2
C426 C 0.1434(6) 0.6085(7) 0.3769(8) 0.018(3) Uani 0.122(2) 1 d PDU . 2
C427 C 0.1606(6) 0.7516(9) 0.2532(11) 0.028(4) Uani 0.122(2) 1 d PDU . 2
C428 C 0.1921(4) 0.8358(8) 0.2565(7) 0.0198(18) Uani 0.122(2) 1 d PDU A 2
C429 C 0.2402(4) 0.8201(11) 0.2666(13) 0.020(2) Uani 0.122(2) 1 d PDU . 2
C430 C 0.2785(3) 0.8851(9) 0.3259(9) 0.021(2) Uani 0.122(2) 1 d PDU . 2
Cl1 Cl -0.08650(3) 0.44883(8) -0.08173(8) 0.0260(2) Uani 0.50 1 d PDU B -1
Cl2 Cl 0.00087(4) 0.40940(9) -0.14595(8) 0.0337(3) Uani 0.50 1 d PDU B -1
C1S C -0.02853(5) 0.49520(16) -0.01292(13) 0.0168(7) Uani 0.50 1 d PGDU B -1
C2S C 0.01001(5) 0.47829(17) -0.04181(14) 0.0203(7) Uani 0.50 1 d PGDU B -1
C3S C 0.05635(5) 0.51715(19) 0.01317(15) 0.0229(8) Uani 0.50 1 d PGDU B -1
H3S H 0.0821 0.5058 -0.0062 0.027 Uiso 0.50 1 calc PR B -1
C4S C 0.06414(5) 0.57293(18) 0.09704(15) 0.0246(8) Uani 0.50 1 d PGDU B -1
H4S H 0.0951 0.5989 0.1338 0.029 Uiso 0.50 1 calc PR B -1
C5S C 0.02559(7) 0.58985(18) 0.12593(14) 0.0244(8) Uani 0.50 1 d PGDU B -1
H5S H 0.0308 0.6272 0.1820 0.029 Uiso 0.50 1 calc PR B -1
C6S C -0.02074(6) 0.55098(18) 0.07095(14) 0.0210(8) Uani 0.50 1 d PGDU B -1
H6S H -0.0465 0.5623 0.0903 0.025 Uiso 0.50 1 calc PR B -1
Cl3 Cl -0.08107(4) 1.05786(8) -0.08836(8) 0.0292(3) Uani 0.50 1 d PDU C -1
Cl4 Cl 0.01610(5) 1.07318(10) -0.12616(9) 0.0398(3) Uani 0.50 1 d PDU C -1
C12S C -0.02745(6) 1.0014(3) -0.00954(19) 0.0185(8) Uani 0.50 1 d PGDU C -1
C11S C 0.01541(6) 1.0087(3) -0.02600(19) 0.0227(9) Uani 0.50 1 d PGDU C -1
C16S C 0.05791(5) 0.9608(2) 0.03652(17) 0.0255(8) Uani 0.50 1 d PGDU C -1
H16S H 0.0866 0.9656 0.0255 0.031 Uiso 0.50 1 calc PR C -1
C15S C 0.05756(7) 0.90556(19) 0.11550(16) 0.0277(8) Uani 0.50 1 d PGDU C -1
H15S H 0.0860 0.8735 0.1573 0.033 Uiso 0.50 1 calc PR C -1
C14S C 0.01470(8) 0.89828(18) 0.13196(15) 0.0229(8) Uani 0.50 1 d PGDU C -1
H14S H 0.0145 0.8613 0.1848 0.027 Uiso 0.50 1 calc PR C -1
C13S C -0.02781(7) 0.9462(2) 0.06945(16) 0.0206(7) Uani 0.50 1 d PGDU C -1
H13S H -0.0565 0.9414 0.0805 0.025 Uiso 0.50 1 calc PR C -1
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'
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
C5 N1 C1 111.25(17) . .
C5 N1 C2 110.88(17) . .
C1 N1 C2 109.79(18) . .
C6 N2 C7 108.0(2) . .
C6 N2 C3 111.54(17) . .
C7 N2 C3 109.32(17) . .
C6 N2 C4 111.29(17) . .
C7 N2 C4 109.11(18) . .
C3 N2 C4 107.50(19) . .
N1 C1 C3 110.72(18) . .
N1 C1 H1A 109.5 . .
C3 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C4 110.82(18) . .
N1 C2 H2A 109.5 . .
C4 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C1 C3 N2 112.07(17) . .
C1 C3 H3A 109.2 . .
N2 C3 H3A 109.2 . .
C1 C3 H3B 109.2 . .
N2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C2 C4 N2 112.02(17) . .
C2 C4 H4A 109.2 . .
N2 C4 H4A 109.2 . .
C2 C4 H4B 109.2 . .
N2 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C306 C301 C305 119.6(2) . .
C306 C301 C302 120.4(2) . .
C305 C301 C302 108.5(2) . .
C309 C302 C303 119.8(2) . .
C309 C302 C301 118.9(2) . .
C303 C302 C301 109.0(2) . .
C312 C303 C302 121.5(2) . .
C312 C303 C304 118.6(2) . .
C302 C303 C304 107.4(2) . .
C315 C304 C303 120.6(2) . .
C315 C304 C305 119.3(2) . .
C303 C304 C305 108.5(2) . .
C318 C305 C301 120.5(2) . .
C318 C305 C304 120.7(2) . .
C301 C305 C304 106.7(2) . .
C301 C306 C320 120.1(2) . .
C301 C306 C307 119.8(2) . .
C320 C306 C307 108.4(2) . .
C308 C307 C322 120.3(2) . .
C308 C307 C306 119.7(2) . .
C322 C307 C306 107.6(2) . .
C307 C308 C309 120.6(2) . .
C307 C308 C323 119.6(2) . .
C309 C308 C323 107.9(2) . .
C302 C309 C308 120.6(2) . .
C302 C309 C310 118.4(2) . .
C308 C309 C310 108.4(2) . .
C311 C310 C324 120.4(2) . .
C311 C310 C309 121.1(2) . .
C324 C310 C309 107.6(2) . .
C310 C311 C312 120.5(2) . .
C310 C311 C329 120.1(2) . 7_566
C312 C311 C329 108.0(2) . 7_566
C303 C312 C313 120.6(2) . .
C303 C312 C311 118.7(2) . .
C313 C312 C311 108.1(2) . .
C314 C313 C312 121.1(2) . .
C314 C313 C330 119.0(2) . 7_566
C312 C313 C330 107.9(2) . 7_566
C313 C314 C325 121.0(2) . .
C313 C314 C315 118.6(2) . .
C325 C314 C315 108.4(2) . .
C304 C315 C316 119.3(2) . .
C304 C315 C314 120.4(2) . .
C316 C315 C314 108.4(2) . .
C317 C316 C315 121.8(2) . .
C317 C316 C326 118.9(2) . .
C315 C316 C326 106.7(2) . .
C316 C317 C327 121.1(2) . .
C316 C317 C318 118.8(2) . .
C327 C317 C318 108.1(2) . .
C305 C318 C317 120.2(2) . .
C305 C318 C319 119.9(2) . .
C317 C318 C319 107.8(2) . .
C320 C319 C328 120.3(2) . .
C320 C319 C318 119.6(2) . .
C328 C319 C318 107.9(2) . .
C319 C320 C306 120.4(2) . .
C319 C320 C321 120.2(2) . .
C306 C320 C321 107.5(2) . .
C330 C321 C322 120.7(2) . .
C330 C321 C320 118.7(2) . .
C322 C321 C320 108.9(2) . .
C325 C322 C321 119.2(2) 7_566 .
C325 C322 C307 120.4(2) 7_566 .
C321 C322 C307 107.6(2) . .
C326 C323 C324 119.5(2) 7_566 .
C326 C323 C308 119.7(2) 7_566 .
C324 C323 C308 109.0(2) . .
C327 C324 C323 120.8(2) 7_566 .
C327 C324 C310 119.7(2) 7_566 .
C323 C324 C310 107.1(2) . .
C322 C325 C314 120.3(2) 7_566 .
C322 C325 C326 118.9(2) 7_566 .
C314 C325 C326 108.3(2) . .
C323 C326 C325 121.1(2) 7_566 .
C323 C326 C316 119.6(3) 7_566 .
C325 C326 C316 108.3(2) . .
C324 C327 C317 120.0(2) 7_566 .
C324 C327 C328 119.9(2) 7_566 .
C317 C327 C328 108.0(2) . .
C329 C328 C319 119.9(2) . .
C329 C328 C327 120.0(2) . .
C319 C328 C327 108.1(2) . .
C328 C329 C330 120.4(2) . .
C328 C329 C311 119.9(2) . 7_566
C330 C329 C311 107.4(2) . 7_566
C321 C330 C329 120.6(2) . .
C321 C330 C313 119.8(2) . 7_566
C329 C330 C313 108.6(2) . 7_566
C406 C401 C405 119.5(3) . .
C406 C401 C402 120.4(3) . .
C405 C401 C402 108.5(2) . .
C409 C402 C403 119.8(3) . .
C409 C402 C401 118.9(3) . .
C403 C402 C401 109.0(3) . .
C412 C403 C402 121.4(3) . .
C412 C403 C404 118.6(3) . .
C402 C403 C404 107.4(3) . .
C415 C404 C403 120.6(3) . .
C415 C404 C405 119.3(3) . .
C403 C404 C405 108.5(2) . .
C418 C405 C401 120.6(3) . .
C418 C405 C404 120.6(3) . .
C401 C405 C404 106.7(3) . .
C401 C406 C420 120.1(3) . .
C401 C406 C407 119.8(3) . .
C420 C406 C407 108.4(2) . .
C408 C407 C422 120.4(4) . .
C408 C407 C406 119.7(3) . .
C422 C407 C406 107.6(3) . .
C407 C408 C409 120.6(3) . .
C407 C408 C423 119.7(4) . .
C409 C408 C423 107.9(3) . .
C402 C409 C408 120.6(3) . .
C402 C409 C410 118.5(3) . .
C408 C409 C410 108.3(3) . .
C411 C410 C424 120.4(4) . .
C411 C410 C409 121.0(3) . .
C424 C410 C409 107.6(3) . .
C429 C411 C410 118.2(10) 7_566 .
C429 C411 C412 109.1(8) 7_566 .
C410 C411 C412 120.5(3) . .
C403 C412 C413 120.6(3) . .
C403 C412 C411 118.8(3) . .
C413 C412 C411 108.1(3) . .
C414 C413 C412 121.1(3) . .
C414 C413 C430 118.1(8) . 7_566
C412 C413 C430 105.2(7) . 7_566
C413 C414 C425 120.9(4) . .
C413 C414 C415 118.6(3) . .
C425 C414 C415 108.4(3) . .
C404 C415 C416 119.3(3) . .
C404 C415 C414 120.3(3) . .
C416 C415 C414 108.4(3) . .
C417 C416 C415 121.7(3) . .
C417 C416 C426 118.9(4) . .
C415 C416 C426 106.7(3) . .
C416 C417 C427 121.1(4) . .
C416 C417 C418 118.8(3) . .
C427 C417 C418 108.2(3) . .
C405 C418 C417 120.2(3) . .
C405 C418 C419 119.9(3) . .
C417 C418 C419 107.8(3) . .
C420 C419 C428 120.3(3) . .
C420 C419 C418 119.5(3) . .
C428 C419 C418 108.0(3) . .
C419 C420 C406 120.3(3) . .
C419 C420 C421 120.2(3) . .
C406 C420 C421 107.5(3) . .
C430 C421 C422 120.6(4) . .
C430 C421 C420 118.7(3) . .
C422 C421 C420 108.8(3) . .
C425 C422 C421 120.1(9) 7_566 .
C425 C422 C407 120.2(8) 7_566 .
C421 C422 C407 107.7(3) . .
C426 C423 C424 125.0(15) 7_566 .
C426 C423 C408 116.5(8) 7_566 .
C424 C423 C408 109.0(3) . .
C427 C424 C423 118.3(15) 7_566 .
C427 C424 C410 121.6(10) 7_566 .
C423 C424 C410 107.1(3) . .
C422 C425 C414 121.2(8) 7_566 .
C422 C425 C426 119.2(11) 7_566 .
C414 C425 C426 108.3(3) . .
C423 C426 C425 123.9(12) 7_566 .
C423 C426 C416 115.4(9) 7_566 .
C425 C426 C416 108.3(3) . .
C424 C427 C417 121.2(9) 7_566 .
C424 C427 C428 117.2(10) 7_566 .
C417 C427 C428 108.0(3) . .
C429 C428 C419 119.9(3) . .
C429 C428 C427 120.0(4) . .
C419 C428 C427 108.1(3) . .
C411 C429 C428 122.5(9) 7_566 .
C411 C429 C430 108.8(10) 7_566 .
C428 C429 C430 120.3(3) . .
C421 C430 C429 120.5(3) . .
C421 C430 C413 119.0(8) . 7_566
C429 C430 C413 108.8(9) . 7_566
C2S C1S C6S 120.0 . .
C2S C1S Cl1 120.40(6) . .
C6S C1S Cl1 119.60(6) . .
C1S C2S C3S 120.0 . .
C1S C2S Cl2 120.53(6) . .
C3S C2S Cl2 119.47(6) . .
C4S C3S C2S 120.0 . .
C4S C3S H3S 120.0 . .
C2S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C11S C12S C13S 120.0 . .
C11S C12S Cl3 120.64(7) . .
C13S C12S Cl3 119.34(7) . .
C16S C11S C12S 120.0 . .
C16S C11S Cl4 119.19(7) . .
C12S C11S Cl4 120.77(7) . .
C11S C16S C15S 120.0 . .
C11S C16S H16S 120.0 . .
C15S C16S H16S 120.0 . .
C16S C15S C14S 120.0 . .
C16S C15S H15S 120.0 . .
C14S C15S H15S 120.0 . .
C13S C14S C15S 120.0 . .
C13S C14S H14S 120.0 . .
C15S C14S H14S 120.0 . .
C14S C13S C12S 120.0 . .
C14S C13S H13S 120.0 . .
C12S C13S H13S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.446(3) .
N1 C1 1.461(3) .
N1 C2 1.462(3) .
N2 C6 1.487(3) .
N2 C7 1.495(3) .
N2 C3 1.514(3) .
N2 C4 1.515(3) .
C1 C3 1.504(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C4 1.502(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C301 C306 1.399(3) .
C301 C305 1.439(3) .
C301 C302 1.449(3) .
C302 C309 1.421(3) .
C302 C303 1.421(3) .
C303 C312 1.415(4) .
C303 C304 1.456(3) .
C304 C315 1.391(3) .
C304 C305 1.462(3) .
C305 C318 1.384(3) .
C306 C320 1.440(3) .
C306 C307 1.461(3) .
C307 C308 1.397(4) .
C307 C322 1.456(3) .
C308 C309 1.427(3) .
C308 C323 1.459(3) .
C309 C310 1.469(4) .
C310 C311 1.372(4) .
C310 C324 1.464(4) .
C311 C312 1.450(4) .
C311 C329 1.456(4) 7_566
C312 C313 1.425(4) .
C313 C314 1.405(4) .
C313 C330 1.458(3) 7_566
C314 C325 1.424(4) .
C314 C315 1.462(3) .
C315 C316 1.444(3) .
C316 C317 1.391(4) .
C316 C326 1.472(4) .
C317 C327 1.433(4) .
C317 C318 1.449(3) .
C318 C319 1.457(3) .
C319 C320 1.386(3) .
C319 C328 1.430(3) .
C320 C321 1.454(3) .
C321 C330 1.397(3) .
C321 C322 1.443(4) .
C322 C325 1.409(3) 7_566
C323 C326 1.404(4) 7_566
C323 C324 1.442(4) .
C324 C327 1.385(4) 7_566
C325 C322 1.409(3) 7_566
C325 C326 1.448(4) .
C326 C323 1.404(4) 7_566
C327 C324 1.385(4) 7_566
C327 C328 1.461(4) .
C328 C329 1.387(4) .
C329 C330 1.427(4) .
C329 C311 1.456(4) 7_566
C330 C313 1.458(3) 7_566
C401 C406 1.399(4) .
C401 C405 1.439(4) .
C401 C402 1.449(4) .
C402 C409 1.421(4) .
C402 C403 1.421(4) .
C403 C412 1.415(4) .
C403 C404 1.456(4) .
C404 C415 1.391(4) .
C404 C405 1.462(4) .
C405 C418 1.384(4) .
C406 C420 1.441(4) .
C406 C407 1.461(4) .
C407 C408 1.396(4) .
C407 C422 1.455(4) .
C408 C409 1.427(4) .
C408 C423 1.459(4) .
C409 C410 1.469(4) .
C410 C411 1.372(4) .
C410 C424 1.464(4) .
C411 C429 1.346(18) 7_566
C411 C412 1.450(4) .
C412 C413 1.424(4) .
C413 C414 1.405(4) .
C413 C430 1.446(16) 7_566
C414 C425 1.424(4) .
C414 C415 1.462(4) .
C415 C416 1.444(4) .
C416 C417 1.391(4) .
C416 C426 1.472(4) .
C417 C427 1.433(4) .
C417 C418 1.449(4) .
C418 C419 1.457(4) .
C419 C420 1.386(4) .
C419 C428 1.430(4) .
C420 C421 1.454(4) .
C421 C430 1.397(4) .
C421 C422 1.443(4) .
C422 C425 1.324(16) 7_566
C423 C426 1.366(16) 7_566
C423 C424 1.442(4) .
C424 C427 1.30(2) 7_566
C425 C422 1.324(16) 7_566
C425 C426 1.448(4) .
C426 C423 1.366(16) 7_566
C427 C424 1.30(2) 7_566
C427 C428 1.461(4) .
C428 C429 1.388(4) .
C429 C411 1.346(17) 7_566
C429 C430 1.427(4) .
C430 C413 1.445(16) 7_566
Cl1 C1S 1.7279(13) .
Cl2 C2S 1.7263(13) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C3S H3S 0.9300 .
C4S C5S 1.3900 .
C4S H4S 0.9300 .
C5S C6S 1.3900 .
C5S H5S 0.9300 .
C6S H6S 0.9300 .
Cl3 C12S 1.7284(14) .
Cl4 C11S 1.7262(14) .
C12S C11S 1.3900 .
C12S C13S 1.3900 .
C11S C16S 1.3900 .
C16S C15S 1.3900 .
C16S H16S 0.9300 .
C15S C14S 1.3900 .
C15S H15S 0.9300 .
C14S C13S 1.3900 .
C14S H14S 0.9300 .
C13S H13S 0.9300 .
