#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111826.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_4111826
loop_
_publ_author_name
'Carsten Präsang'
'Bruno Donnadieu'
'Guy Bertrand'
_publ_contact_author             'Prof G. Bertrand'
_publ_contact_author_address
;
University of California
UCR-CNRS Joint Research Lab
(UMR 2282) 
Department of Chemistry
Riverside, CA 92521 USA 
;
_publ_contact_author_email       ' guy.bertrand@ucr.edu '
_publ_contact_author_fax         951-827-4713
_publ_section_title
;
 Stable Planar Six-π-Electron Six-Membered N-Heterocyclic Carbenes with
 Tunable Electronic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10182
_journal_page_last               10183
_journal_paper_doi               10.1021/ja052987g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C71.5 H94 B4 Br2 Cl7 N6'
_chemical_formula_weight         1488.74
_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                103.5950(10)
_cell_angle_beta                 95.2370(10)
_cell_angle_gamma                106.3970(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9440(6)
_cell_length_b                   17.8420(9)
_cell_length_c                   19.7133(9)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.41
_cell_volume                     3860.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(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       'phi and 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28923
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      0
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         15383
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0519
_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                10058
_reflns_number_total             15383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052987gsi20050513_053944_2.cif
_cod_data_source_block           4c
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71.50 H94 B4 Br2 Cl7 N6'
_cod_database_code               4111826
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
Br1A Br 0.02141(3) 0.32861(2) 0.288293(18) 0.02388(10) Uani 1 1 d . . .
B1A B 0.0606(4) 0.1466(2) 0.32670(19) 0.0186(8) Uani 1 1 d . . .
B2A B -0.1544(3) 0.1219(2) 0.2917(2) 0.0175(8) Uani 1 1 d . . .
N1A N -0.0496(2) 0.10125(15) 0.28091(13) 0.0169(6) Uani 1 1 d . . .
N2A N 0.0499(2) 0.19609(15) 0.39517(13) 0.0165(6) Uani 1 1 d . . .
N3A N -0.1504(2) 0.17597(15) 0.36083(13) 0.0162(6) Uani 1 1 d . . .
C1A C -0.0518(3) 0.20684(19) 0.40860(17) 0.0195(8) Uani 1 1 d . . .
H1A H -0.0545 0.2380 0.4544 0.023 Uiso 1 1 calc R . .
C2A C 0.1566(3) 0.2350(2) 0.45287(17) 0.0207(8) Uani 1 1 d . . .
H2A H 0.2269 0.2289 0.4309 0.025 Uiso 1 1 calc R . .
C3A C 0.1789(3) 0.3251(2) 0.48331(18) 0.0266(8) Uani 1 1 d . . .
H3A1 H 0.1121 0.3341 0.5067 0.032 Uiso 1 1 calc R . .
H3A2 H 0.1849 0.3523 0.4448 0.032 Uiso 1 1 calc R . .
C4A C 0.2939(3) 0.3611(2) 0.53697(18) 0.0313(9) Uani 1 1 d . . .
H4A1 H 0.3612 0.3558 0.5125 0.038 Uiso 1 1 calc R . .
H4A2 H 0.3069 0.4196 0.5583 0.038 Uiso 1 1 calc R . .
C5A C 0.2887(4) 0.3176(2) 0.59513(19) 0.0386(10) Uani 1 1 d . . .
H5A1 H 0.3657 0.3397 0.6276 0.046 Uiso 1 1 calc R . .
H5A2 H 0.2271 0.3282 0.6229 0.046 Uiso 1 1 calc R . .
C6A C 0.2612(4) 0.2268(2) 0.56508(19) 0.0352(10) Uani 1 1 d . . .
H6A1 H 0.2520 0.2003 0.6040 0.042 Uiso 1 1 calc R . .
H6A2 H 0.3282 0.2159 0.5430 0.042 Uiso 1 1 calc R . .
C7A C 0.1481(3) 0.1906(2) 0.50989(18) 0.0266(8) Uani 1 1 d . . .
H7A1 H 0.1361 0.1323 0.4883 0.032 Uiso 1 1 calc R . .
H7A2 H 0.0792 0.1951 0.5330 0.032 Uiso 1 1 calc R . .
C8A C -0.2591(3) 0.1959(2) 0.37994(17) 0.0199(7) Uani 1 1 d . . .
H8A H -0.3166 0.1787 0.3348 0.024 Uiso 1 1 calc R . .
C9A C -0.2367(3) 0.2865(2) 0.41003(18) 0.0248(8) Uani 1 1 d . . .
H9A1 H -0.1995 0.3164 0.3772 0.030 Uiso 1 1 calc R . .
H9A2 H -0.1826 0.3066 0.4561 0.030 Uiso 1 1 calc R . .
C10A C -0.3557(3) 0.3002(2) 0.41972(19) 0.0267(8) Uani 1 1 d . . .
H10A H -0.3427 0.3588 0.4401 0.032 Uiso 1 1 calc R . .
H10B H -0.4072 0.2829 0.3729 0.032 Uiso 1 1 calc R . .
C11A C -0.4176(4) 0.2532(2) 0.4679(2) 0.0330(9) Uani 1 1 d . . .
H11A H -0.4959 0.2612 0.4708 0.040 Uiso 1 1 calc R . .
H11B H -0.3702 0.2745 0.5162 0.040 Uiso 1 1 calc R . .
C12A C -0.4339(3) 0.1626(2) 0.44074(19) 0.0283(9) Uani 1 1 d . . .
H12A H -0.4921 0.1395 0.3962 0.034 Uiso 1 1 calc R . .
H12B H -0.4661 0.1348 0.4760 0.034 Uiso 1 1 calc R . .
C13A C -0.3174(3) 0.1470(2) 0.42725(18) 0.0247(8) Uani 1 1 d . . .
H13A H -0.2635 0.1619 0.4729 0.030 Uiso 1 1 calc R . .
H13B H -0.3329 0.0884 0.4047 0.030 Uiso 1 1 calc R . .
C14A C -0.0535(3) 0.03561(19) 0.21934(16) 0.0170(7) Uani 1 1 d . . .
C15A C -0.0288(3) 0.0518(2) 0.15605(17) 0.0210(8) Uani 1 1 d . . .
C16A C -0.0342(3) -0.0141(2) 0.09941(17) 0.0251(8) Uani 1 1 d . . .
H16A H -0.0177 -0.0043 0.0555 0.030 Uiso 1 1 calc R . .
C17A C -0.0626(3) -0.0930(2) 0.10489(18) 0.0247(8) Uani 1 1 d . . .
C18A C -0.0844(3) -0.1063(2) 0.16960(18) 0.0237(8) Uani 1 1 d . . .
H18A H -0.1027 -0.1598 0.1746 0.028 Uiso 1 1 calc R . .
C19A C -0.0801(3) -0.0424(2) 0.22752(17) 0.0192(7) Uani 1 1 d . . .
C20A C 0.0059(3) 0.1363(2) 0.14638(19) 0.0289(9) Uani 1 1 d . . .
H20A H 0.0043 0.1753 0.1903 0.043 Uiso 1 1 calc R . .
H20B H -0.0499 0.1384 0.1078 0.043 Uiso 1 1 calc R . .
H20C H 0.0860 0.1501 0.1348 0.043 Uiso 1 1 calc R . .
C21A C -0.0699(4) -0.1619(2) 0.04222(19) 0.0369(10) Uani 1 1 d . . .
H21A H -0.1486 -0.1803 0.0130 0.055 Uiso 1 1 calc R . .
H21B H -0.0564 -0.2069 0.0586 0.055 Uiso 1 1 calc R . .
H21C H -0.0095 -0.1436 0.0141 0.055 Uiso 1 1 calc R . .
C22A C -0.1033(3) -0.0590(2) 0.29756(18) 0.0256(8) Uani 1 1 d . . .
H22A H -0.0337 -0.0277 0.3341 0.038 Uiso 1 1 calc R . .
H22B H -0.1191 -0.1171 0.2932 0.038 Uiso 1 1 calc R . .
H22C H -0.1720 -0.0430 0.3108 0.038 Uiso 1 1 calc R . .
C23A C 0.1824(3) 0.14470(19) 0.30537(16) 0.0184(7) Uani 1 1 d . . .
C24A C 0.2531(3) 0.2129(2) 0.28969(19) 0.0292(9) Uani 1 1 d . . .
H24A H 0.2292 0.2603 0.2963 0.035 Uiso 1 1 calc R . .
C25A C 0.3568(3) 0.2129(3) 0.2647(2) 0.0375(10) Uani 1 1 d . . .
H25A H 0.4028 0.2596 0.2531 0.045 Uiso 1 1 calc R . .
C26A C 0.3944(4) 0.1456(3) 0.25648(19) 0.0355(10) Uani 1 1 d . . .
H26A H 0.4666 0.1460 0.2397 0.043 Uiso 1 1 calc R . .
C27A C 0.3275(4) 0.0782(2) 0.2726(2) 0.0374(10) Uani 1 1 d . . .
H27A H 0.3532 0.0317 0.2672 0.045 Uiso 1 1 calc R . .
C28A C 0.2220(3) 0.0778(2) 0.2967(2) 0.0300(9) Uani 1 1 d . . .
H28A H 0.1758 0.0306 0.3075 0.036 Uiso 1 1 calc R . .
C29A C -0.2673(3) 0.0907(2) 0.23331(17) 0.0201(8) Uani 1 1 d . . .
C30A C -0.3562(3) 0.0173(2) 0.22313(19) 0.0291(9) Uani 1 1 d . . .
H30A H -0.3497 -0.0162 0.2533 0.035 Uiso 1 1 calc R . .
C31A C -0.4534(4) -0.0079(2) 0.1705(2) 0.0402(11) Uani 1 1 d . . .
H31A H -0.5129 -0.0584 0.1645 0.048 Uiso 1 1 calc R . .
C32A C -0.4642(4) 0.0401(2) 0.1264(2) 0.0375(11) Uani 1 1 d . . .
H32A H -0.5308 0.0225 0.0897 0.045 Uiso 1 1 calc R . .
C33A C -0.3786(4) 0.1135(3) 0.13540(19) 0.0348(10) Uani 1 1 d . . .
H33A H -0.3863 0.1469 0.1054 0.042 Uiso 1 1 calc R . .
C34A C -0.2810(3) 0.1383(2) 0.18848(18) 0.0264(8) Uani 1 1 d . . .
H34A H -0.2221 0.1890 0.1944 0.032 Uiso 1 1 calc R . .
Br1B Br 0.92304(3) 0.28676(2) 0.600695(17) 0.02453(10) Uani 1 1 d . . .
B1B B 0.9920(4) 0.3792(2) 0.79892(19) 0.0209(9) Uani 1 1 d . . .
B2B B 0.7780(4) 0.3426(2) 0.75403(19) 0.0196(8) Uani 1 1 d . . .
N1B N 0.8728(2) 0.33518(15) 0.79901(13) 0.0179(6) Uani 1 1 d . . .
N2B N 1.0093(2) 0.44830(16) 0.76873(13) 0.0192(6) Uani 1 1 d . . .
N3B N 0.8073(2) 0.41372(15) 0.72625(13) 0.0161(6) Uani 1 1 d . . .
C1B C 0.9175(3) 0.4630(2) 0.73710(16) 0.0194(7) Uani 1 1 d . . .
H1B H 0.9316 0.5109 0.7216 0.023 Uiso 1 1 calc R . .
C2B C 1.1299(3) 0.5071(2) 0.77418(19) 0.0324(9) Uani 1 1 d . . .
H2B H 1.1851 0.4804 0.7920 0.039 Uiso 1 1 calc R . .
C3B C 1.1620(4) 0.5139(2) 0.7040(2) 0.0420(11) Uani 1 1 d . B .
H3B1 H 1.1076 0.5365 0.6805 0.050 Uiso 1 1 calc R . .
H3B2 H 1.1541 0.4594 0.6734 0.050 Uiso 1 1 calc R . .
C4B C 1.2894(4) 0.5693(3) 0.7142(2) 0.0413(11) Uani 1 1 d D . .
H4B1 H 1.3439 0.5426 0.7318 0.050 Uiso 1 1 calc R A 1
H4B2 H 1.3078 0.5771 0.6679 0.050 Uiso 1 1 calc R A 1
C5B C 1.3100(5) 0.6505(3) 0.7655(3) 0.0357(12) Uani 0.80 1 d PD B 1
H5B1 H 1.2595 0.6792 0.7469 0.043 Uiso 0.80 1 calc PR B 1
H5B2 H 1.3938 0.6840 0.7713 0.043 Uiso 0.80 1 calc PR B 1
C5C C 1.3632(16) 0.6187(13) 0.7896(8) 0.083(10) Uani 0.20 1 d PDU B 2
H5C1 H 1.4068 0.5860 0.8080 0.100 Uiso 0.20 1 calc PR B 2
H5C2 H 1.4215 0.6692 0.7865 0.100 Uiso 0.20 1 calc PR B 2
C6B C 1.2799(4) 0.6391(3) 0.8386(2) 0.0488(12) Uani 1 1 d D . .
H6B1 H 1.3361 0.6159 0.8595 0.059 Uiso 1 1 calc R B 1
H6B2 H 1.2881 0.6925 0.8713 0.059 Uiso 1 1 calc R B 1
C7B C 1.1541(4) 0.5829(3) 0.8296(2) 0.0481(12) Uani 1 1 d . B .
H7B1 H 1.1405 0.5702 0.8750 0.058 Uiso 1 1 calc R . .
H7B2 H 1.0978 0.6113 0.8179 0.058 Uiso 1 1 calc R . .
C8B C 0.7124(3) 0.4363(2) 0.68823(17) 0.0191(7) Uani 1 1 d . . .
H8B H 0.6386 0.3887 0.6764 0.023 Uiso 1 1 calc R . .
C9B C 0.7412(3) 0.4541(2) 0.61919(16) 0.0211(8) Uani 1 1 d . . .
H9B1 H 0.7569 0.4070 0.5883 0.025 Uiso 1 1 calc R . .
H9B2 H 0.8130 0.5019 0.6287 0.025 Uiso 1 1 calc R . .
C10B C 0.6358(3) 0.4710(2) 0.58202(18) 0.0285(9) Uani 1 1 d . . .
H10C H 0.6548 0.4839 0.5374 0.034 Uiso 1 1 calc R . .
H10D H 0.5655 0.4219 0.5700 0.034 Uiso 1 1 calc R . .
C11B C 0.6075(3) 0.5420(2) 0.62949(19) 0.0300(9) Uani 1 1 d . . .
H11C H 0.6752 0.5922 0.6380 0.036 Uiso 1 1 calc R . .
H11D H 0.5375 0.5503 0.6053 0.036 Uiso 1 1 calc R . .
C12B C 0.5829(3) 0.5257(2) 0.69992(19) 0.0306(9) Uani 1 1 d . . .
H12C H 0.5099 0.4791 0.6918 0.037 Uiso 1 1 calc R . .
H12D H 0.5700 0.5739 0.7309 0.037 Uiso 1 1 calc R . .
C13B C 0.6866(3) 0.5071(2) 0.73672(18) 0.0258(8) Uani 1 1 d . . .
H13C H 0.7579 0.5556 0.7493 0.031 Uiso 1 1 calc R . .
H13D H 0.6668 0.4935 0.7810 0.031 Uiso 1 1 calc R . .
C14B C 0.8467(3) 0.2777(2) 0.84155(17) 0.0200(8) Uani 1 1 d . . .
C15B C 0.8329(3) 0.3084(2) 0.91127(17) 0.0220(8) Uani 1 1 d . . .
C16B C 0.8047(3) 0.2550(2) 0.95231(18) 0.0285(9) Uani 1 1 d . . .
H16B H 0.7965 0.2752 1.0000 0.034 Uiso 1 1 calc R . .
C17B C 0.7882(3) 0.1730(2) 0.92595(19) 0.0315(9) Uani 1 1 d . . .
C18B C 0.8032(3) 0.1447(2) 0.85698(19) 0.0283(9) Uani 1 1 d . . .
H18B H 0.7934 0.0886 0.8388 0.034 Uiso 1 1 calc R . .
C19B C 0.8326(3) 0.1962(2) 0.81280(17) 0.0215(8) Uani 1 1 d . . .
C20B C 0.8480(4) 0.3971(2) 0.94185(19) 0.0340(10) Uani 1 1 d . . .
H20D H 0.8360 0.4067 0.9913 0.051 Uiso 1 1 calc R . .
H20E H 0.7897 0.4126 0.9145 0.051 Uiso 1 1 calc R . .
H20F H 0.9280 0.4298 0.9396 0.051 Uiso 1 1 calc R . .
C21B C 0.7548(4) 0.1150(3) 0.9717(2) 0.0504(12) Uani 1 1 d . . .
H21D H 0.6698 0.1015 0.9730 0.076 Uiso 1 1 calc R . .
H21E H 0.7993 0.1408 1.0198 0.076 Uiso 1 1 calc R . .
H21F H 0.7738 0.0652 0.9516 0.076 Uiso 1 1 calc R . .
C22B C 0.8472(3) 0.1625(2) 0.73835(18) 0.0290(9) Uani 1 1 d . . .
H22D H 0.7708 0.1455 0.7069 0.043 Uiso 1 1 calc R . .
H22E H 0.8756 0.1157 0.7356 0.043 Uiso 1 1 calc R . .
H22F H 0.9046 0.2044 0.7237 0.043 Uiso 1 1 calc R . .
C23B C 1.1015(3) 0.35508(19) 0.82501(17) 0.0190(7) Uani 1 1 d . . .
C24B C 1.1444(3) 0.3651(2) 0.89579(19) 0.0277(9) Uani 1 1 d . . .
H24B H 1.1043 0.3856 0.9316 0.033 Uiso 1 1 calc R . .
C25B C 1.2452(3) 0.3452(2) 0.91456(19) 0.0303(9) Uani 1 1 d . . .
H25B H 1.2739 0.3531 0.9631 0.036 Uiso 1 1 calc R . .
C26B C 1.3035(3) 0.3145(2) 0.8639(2) 0.0304(9) Uani 1 1 d . . .
H26B H 1.3722 0.3010 0.8770 0.036 Uiso 1 1 calc R . .
C27B C 1.2617(3) 0.3033(2) 0.79326(19) 0.0289(9) Uani 1 1 d . . .
H27B H 1.3016 0.2818 0.7578 0.035 Uiso 1 1 calc R . .
C28B C 1.1622(3) 0.3233(2) 0.77433(18) 0.0243(8) Uani 1 1 d . . .
H28B H 1.1344 0.3152 0.7256 0.029 Uiso 1 1 calc R . .
C29B C 0.6522(3) 0.27785(19) 0.73332(17) 0.0191(7) Uani 1 1 d . . .
C30B C 0.6171(3) 0.2330(2) 0.66198(17) 0.0220(8) Uani 1 1 d . . .
H30B H 0.6667 0.2456 0.6285 0.026 Uiso 1 1 calc R . .
C31B C 0.5106(3) 0.1702(2) 0.63992(19) 0.0273(8) Uani 1 1 d . . .
H31B H 0.4878 0.1402 0.5915 0.033 Uiso 1 1 calc R . .
C32B C 0.4376(3) 0.1513(2) 0.68776(19) 0.0252(8) Uani 1 1 d . . .
H32B H 0.3644 0.1086 0.6722 0.030 Uiso 1 1 calc R . .
C33B C 0.4707(3) 0.1944(2) 0.7583(2) 0.0270(8) Uani 1 1 d . . .
H33B H 0.4208 0.1811 0.7914 0.032 Uiso 1 1 calc R . .
C34B C 0.5782(3) 0.2578(2) 0.78085(18) 0.0229(8) Uani 1 1 d . . .
H34B H 0.6006 0.2874 0.8294 0.027 Uiso 1 1 calc R . .
C101 C 0.8253(4) 0.0599(2) 0.55106(19) 0.0403(11) Uani 1 1 d . . .
H10E H 0.8735 0.0466 0.5873 0.048 Uiso 1 1 calc R . .
H10F H 0.8469 0.1197 0.5620 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.67427(12) 0.01908(8) 0.55471(6) 0.0624(4) Uani 1 1 d . . .
Cl2 Cl 0.85759(9) 0.02107(6) 0.46642(5) 0.0394(3) Uani 1 1 d . . .
C102 C 0.8818(4) 0.6744(2) 0.8862(2) 0.0351(10) Uani 1 1 d . . .
H10G H 0.9384 0.7223 0.9215 0.042 Uiso 1 1 calc R . .
H10H H 0.9075 0.6725 0.8396 0.042 Uiso 1 1 calc R . .
Cl3 Cl 0.74087(11) 0.68541(6) 0.88149(5) 0.0445(3) Uani 1 1 d . . .
Cl4 Cl 0.88440(10) 0.58519(6) 0.90994(5) 0.0368(2) Uani 1 1 d . . .
C103 C 0.6436(6) 0.8714(6) 0.0327(4) 0.162(5) Uani 1 1 d . . .
H10I H 0.6416 0.9250 0.0601 0.194 Uiso 1 1 calc R . .
H10J H 0.7082 0.8588 0.0583 0.194 Uiso 1 1 calc R . .
Cl5 Cl 0.50991(18) 0.79878(9) 0.03242(8) 0.1004(6) Uani 1 1 d . . .
Cl6 Cl 0.67941(17) 0.87988(10) -0.04851(9) 0.1007(6) Uani 1 1 d . . .
C104 C 0.0026(12) 0.5147(15) 0.4623(14) 0.244(16) Uani 0.50 1 d P . .
Cl7 Cl 0.12099(14) 0.50597(7) 0.52590(6) 0.0622(4) 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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N1A B1A N2A 114.6(3) . .
N1A B1A C23A 122.8(3) . .
N2A B1A C23A 122.6(3) . .
N1A B2A N3A 116.0(3) . .
N1A B2A C29A 122.7(3) . .
N3A B2A C29A 121.2(3) . .
B2A N1A B1A 121.1(3) . .
B2A N1A C14A 119.2(3) . .
B1A N1A C14A 119.6(3) . .
C1A N2A B1A 122.0(3) . .
C1A N2A C2A 118.3(3) . .
B1A N2A C2A 119.7(3) . .
C1A N3A B2A 121.1(3) . .
C1A N3A C8A 118.6(3) . .
B2A N3A C8A 120.3(3) . .
N2A C1A N3A 122.8(3) . .
N2A C2A C3A 112.8(3) . .
N2A C2A C7A 110.8(3) . .
C3A C2A C7A 111.9(3) . .
C2A C3A C4A 109.4(3) . .
C5A C4A C3A 110.7(3) . .
C6A C5A C4A 111.8(3) . .
C5A C6A C7A 111.5(3) . .
C2A C7A C6A 110.1(3) . .
N3A C8A C13A 111.6(3) . .
N3A C8A C9A 112.8(3) . .
C13A C8A C9A 112.5(3) . .
C8A C9A C10A 108.1(3) . .
C11A C10A C9A 111.8(3) . .
C10A C11A C12A 111.3(3) . .
C11A C12A C13A 111.9(3) . .
C8A C13A C12A 110.7(3) . .
C15A C14A C19A 121.9(3) . .
C15A C14A N1A 120.6(3) . .
C19A C14A N1A 117.5(3) . .
C14A C15A C16A 117.3(3) . .
C14A C15A C20A 123.2(3) . .
C16A C15A C20A 119.4(3) . .
C17A C16A C15A 122.6(3) . .
C18A C17A C16A 118.1(3) . .
C18A C17A C21A 121.2(3) . .
C16A C17A C21A 120.7(3) . .
C17A C18A C19A 121.3(3) . .
C14A C19A C18A 118.7(3) . .
C14A C19A C22A 121.4(3) . .
C18A C19A C22A 119.9(3) . .
C28A C23A C24A 117.5(3) . .
C28A C23A B1A 124.3(3) . .
C24A C23A B1A 118.0(3) . .
C25A C24A C23A 121.1(4) . .
C24A C25A C26A 120.3(4) . .
C27A C26A C25A 119.7(4) . .
C26A C27A C28A 119.9(4) . .
C23A C28A C27A 121.5(4) . .
C30A C29A C34A 117.3(3) . .
C30A C29A B2A 123.8(3) . .
C34A C29A B2A 118.9(3) . .
C31A C30A C29A 121.7(4) . .
C30A C31A C32A 119.8(4) . .
C33A C32A C31A 120.1(3) . .
C32A C33A C34A 119.7(4) . .
C33A C34A C29A 121.5(4) . .
N1B B1B N2B 115.9(3) . .
N1B B1B C23B 124.0(3) . .
N2B B1B C23B 119.9(3) . .
N1B B2B N3B 115.6(3) . .
N1B B2B C29B 122.6(3) . .
N3B B2B C29B 121.8(3) . .
B1B N1B B2B 120.5(3) . .
B1B N1B C14B 120.0(3) . .
B2B N1B C14B 119.4(3) . .
C1B N2B B1B 121.0(3) . .
C1B N2B C2B 117.2(3) . .
B1B N2B C2B 121.8(3) . .
C1B N3B B2B 121.3(3) . .
C1B N3B C8B 117.5(3) . .
B2B N3B C8B 121.1(3) . .
N3B C1B N2B 122.9(3) . .
C7B C2B C3B 116.9(3) . .
C7B C2B N2B 113.3(3) . .
C3B C2B N2B 113.3(3) . .
C2B C3B C4B 109.6(4) . .
C5B C4B C3B 112.4(4) . .
C5B C4B C5C 42.2(9) . .
C3B C4B C5C 122.2(7) . .
C4B C5B C6B 109.7(4) . .
C6B C5C C4B 108.9(12) . .
C5C C6B C7B 121.3(7) . .
C5C C6B C5B 42.3(10) . .
C7B C6B C5B 110.3(4) . .
C2B C7B C6B 112.8(4) . .
N3B C8B C9B 113.0(3) . .
N3B C8B C13B 110.3(3) . .
C9B C8B C13B 111.3(3) . .
C8B C9B C10B 109.1(3) . .
C11B C10B C9B 110.9(3) . .
C12B C11B C10B 110.9(3) . .
C11B C12B C13B 110.9(3) . .
C8B C13B C12B 110.2(3) . .
C19B C14B C15B 122.2(3) . .
C19B C14B N1B 121.0(3) . .
C15B C14B N1B 116.8(3) . .
C16B C15B C14B 118.2(3) . .
C16B C15B C20B 120.1(3) . .
C14B C15B C20B 121.7(3) . .
C15B C16B C17B 121.9(3) . .
C18B C17B C16B 118.5(3) . .
C18B C17B C21B 120.5(4) . .
C16B C17B C21B 121.0(4) . .
C17B C18B C19B 122.2(3) . .
C14B C19B C18B 117.0(3) . .
C14B C19B C22B 122.8(3) . .
C18B C19B C22B 120.2(3) . .
C24B C23B C28B 117.4(3) . .
C24B C23B B1B 124.5(3) . .
C28B C23B B1B 118.1(3) . .
C25B C24B C23B 120.8(3) . .
C26B C25B C24B 120.6(3) . .
C25B C26B C27B 119.5(3) . .
C28B C27B C26B 120.1(4) . .
C27B C28B C23B 121.5(3) . .
C34B C29B C30B 118.4(3) . .
C34B C29B B2B 124.8(3) . .
C30B C29B B2B 116.7(3) . .
C31B C30B C29B 120.5(3) . .
C32B C31B C30B 120.5(3) . .
C31B C32B C33B 119.9(3) . .
C32B C33B C34B 119.8(3) . .
C29B C34B C33B 120.9(3) . .
Cl1 C101 Cl2 111.4(2) . .
Cl3 C102 Cl4 111.8(2) . .
Cl6 C103 Cl5 117.0(4) . .
Cl7 C104 C104 72.1(12) 2_566 2_566
Cl7 C104 Cl7 120.6(11) 2_566 .
C104 C104 Cl7 48.5(6) 2_566 .
C104 Cl7 C104 59.4(11) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1A N1A 1.428(5) .
B1A N2A 1.467(4) .
B1A C23A 1.558(5) .
B2A N1A 1.422(5) .
B2A N3A 1.460(4) .
B2A C29A 1.564(5) .
N1A C14A 1.462(4) .
N2A C1A 1.323(4) .
N2A C2A 1.505(4) .
N3A C1A 1.328(4) .
N3A C8A 1.497(4) .
C2A C3A 1.514(4) .
C2A C7A 1.515(5) .
C3A C4A 1.528(5) .
C4A C5A 1.524(5) .
C5A C6A 1.516(5) .
C6A C7A 1.528(5) .
C8A C13A 1.508(5) .
C8A C9A 1.522(4) .
C9A C10A 1.530(5) .
C10A C11A 1.518(5) .
C11A C12A 1.527(5) .
C12A C13A 1.529(5) .
C14A C15A 1.384(5) .
C14A C19A 1.390(4) .
C15A C16A 1.400(5) .
C15A C20A 1.509(5) .
C16A C17A 1.385(5) .
C17A C18A 1.385(5) .
C17A C21A 1.501(5) .
C18A C19A 1.396(4) .
C19A C22A 1.512(5) .
C23A C28A 1.384(5) .
C23A C24A 1.391(5) .
C24A C25A 1.375(5) .
C25A C26A 1.378(5) .
C26A C27A 1.367(6) .
C27A C28A 1.386(5) .
C29A C30A 1.391(5) .
C29A C34A 1.391(5) .
C30A C31A 1.375(5) .
C31A C32A 1.378(6) .
C32A C33A 1.375(6) .
C33A C34A 1.385(5) .
B1B N1B 1.419(5) .
B1B N2B 1.464(5) .
B1B C23B 1.567(5) .
B2B N1B 1.429(5) .
B2B N3B 1.464(5) .
B2B C29B 1.564(5) .
N1B C14B 1.458(4) .
N2B C1B 1.331(4) .
N2B C2B 1.501(4) .
N3B C1B 1.326(4) .
N3B C8B 1.501(4) .
C2B C7B 1.460(5) .
C2B C3B 1.491(5) .
C3B C4B 1.527(6) .
C4B C5B 1.499(6) .
C4B C5C 1.570(15) .
C5B C6B 1.563(6) .
C5C C6B 1.507(14) .
C6B C7B 1.520(6) .
C8B C9B 1.516(5) .
C8B C13B 1.519(4) .
C9B C10B 1.537(4) .
C10B C11B 1.527(5) .
C11B C12B 1.521(5) .
C12B C13B 1.534(5) .
C14B C19B 1.386(4) .
C14B C15B 1.398(5) .
C15B C16B 1.380(5) .
C15B C20B 1.508(5) .
C16B C17B 1.382(5) .
C17B C18B 1.382(5) .
C17B C21B 1.522(5) .
C18B C19B 1.405(5) .
C19B C22B 1.495(5) .
C23B C24B 1.394(4) .
C23B C28B 1.395(5) .
C24B C25B 1.390(5) .
C25B C26B 1.367(5) .
C26B C27B 1.383(5) .
C27B C28B 1.377(5) .
C29B C34B 1.384(5) .
C29B C30B 1.403(4) .
C30B C31B 1.388(5) .
C31B C32B 1.378(5) .
C32B C33B 1.380(5) .
C33B C34B 1.402(5) .
C101 Cl1 1.760(5) .
C101 Cl2 1.771(4) .
C102 Cl3 1.745(4) .
C102 Cl4 1.770(4) .
C103 Cl6 1.724(9) .
C103 Cl5 1.748(9) .
C104 Cl7 1.471(16) 2_566
C104 C104 1.69(3) 2_566
C104 Cl7 1.868(12) .
Cl7 C104 1.471(16) 2_566
