#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011923.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_7011923
loop_
_publ_author_name
'Jenkins, Hilary A.'
'Abeysekera, Deepa'
'Dickie, Diane A.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Double lithiation of 2,4,6-triphenylbromobenzene: synthesis of
 bis-amidines and an aluminium bis-amidinate complex
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3919
_journal_paper_doi               10.1039/b205875h
_journal_year                    2002
_chemical_formula_sum            'C51.5 H66 Cl4 N4'
_chemical_formula_weight         882.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.115(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.300(2)
_cell_length_b                   15.3088(19)
_cell_length_c                   20.157(3)
_cell_measurement_temperature    213(2)
_cell_volume                     5009.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14236
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0596
_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)+(0.1391P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                6985
_reflns_number_total             8381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205875h.txt
_cod_data_source_block           jcc21m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5009.9(11)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C51.50 H66 Cl4 N4'
_cod_database_code               7011923
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'
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 0.40852(17) 0.94825(18) 1.03271(14) 0.0286(6) Uani 1 1 d . . .
H1A H 0.4125 0.9802 0.9974 0.034 Uiso 1 1 calc R . .
N2 N 0.31826(17) 0.88070(18) 1.09804(15) 0.0299(6) Uani 1 1 d . . .
H2A H 0.3602 0.8559 1.1202 0.036 Uiso 1 1 calc R . .
N3 N 0.41517(18) 1.06398(18) 0.92497(15) 0.0314(6) Uani 1 1 d . . .
N4 N 0.4003(2) 1.21278(18) 0.89607(16) 0.0367(7) Uani 1 1 d . . .
H4A H 0.4339 1.2115 0.8649 0.044 Uiso 1 1 calc R . .
C1 C 0.2638(2) 0.9679(2) 1.00150(17) 0.0270(7) Uani 1 1 d . . .
C2 C 0.2578(2) 1.0590(2) 0.99653(17) 0.0278(7) Uani 1 1 d . . .
C3 C 0.1925(2) 1.0948(2) 0.95638(18) 0.0303(7) Uani 1 1 d . . .
H3B H 0.1884 1.1559 0.9531 0.036 Uiso 1 1 calc R . .
C4 C 0.1332(2) 1.0441(2) 0.92085(17) 0.0291(7) Uani 1 1 d . . .
C5 C 0.1438(2) 0.9538(2) 0.92451(18) 0.0307(7) Uani 1 1 d . . .
H5A H 0.1062 0.9179 0.8992 0.037 Uiso 1 1 calc R . .
C6 C 0.2072(2) 0.9148(2) 0.96370(17) 0.0275(7) Uani 1 1 d . . .
C7 C 0.33367(19) 0.9288(2) 1.04737(17) 0.0264(7) Uani 1 1 d . . .
C8 C 0.3989(2) 1.1431(2) 0.93825(17) 0.0282(7) Uani 1 1 d . . .
C11 C 0.3137(2) 1.1217(2) 1.03590(18) 0.0287(7) Uani 1 1 d . . .
C12 C 0.3787(2) 1.1636(2) 1.00790(18) 0.0301(7) Uani 1 1 d . . .
C13 C 0.4241(2) 1.2271(2) 1.04484(19) 0.0358(8) Uani 1 1 d . . .
H13A H 0.4685 1.2546 1.0266 0.043 Uiso 1 1 calc R . .
C14 C 0.4047(2) 1.2503(2) 1.1082(2) 0.0386(8) Uani 1 1 d . . .
H14A H 0.4361 1.2926 1.1328 0.046 Uiso 1 1 calc R . .
C15 C 0.3387(3) 1.2106(2) 1.1347(2) 0.0391(8) Uani 1 1 d . . .
H15A H 0.3242 1.2272 1.1771 0.047 Uiso 1 1 calc R . .
C16 C 0.2938(2) 1.1463(2) 1.09890(19) 0.0366(8) Uani 1 1 d . . .
H16A H 0.2495 1.1191 1.1175 0.044 Uiso 1 1 calc R . .
C21 C 0.0605(2) 1.0845(2) 0.88175(19) 0.0348(8) Uani 1 1 d . . .
C22 C 0.0309(3) 1.1646(3) 0.8990(2) 0.0427(9) Uani 1 1 d . . .
H22A H 0.0565 1.1949 0.9358 0.051 Uiso 1 1 calc R . .
C23 C -0.0370(3) 1.2013(3) 0.8619(3) 0.0525(11) Uani 1 1 d . . .
H23A H -0.0560 1.2567 0.8738 0.063 Uiso 1 1 calc R . .
C24 C -0.0760(3) 1.1591(3) 0.8094(3) 0.0580(13) Uani 1 1 d . . .
H24A H -0.1222 1.1844 0.7856 0.070 Uiso 1 1 calc R . .
C25 C -0.0470(3) 1.0765(3) 0.7904(2) 0.0527(12) Uani 1 1 d . . .
H25A H -0.0732 1.0467 0.7536 0.063 Uiso 1 1 calc R . .
C26 C 0.0202(2) 1.0405(3) 0.8267(2) 0.0424(9) Uani 1 1 d . . .
H26A H 0.0396 0.9855 0.8145 0.051 Uiso 1 1 calc R . .
C31 C 0.2106(2) 0.8170(2) 0.96407(17) 0.0303(7) Uani 1 1 d . . .
C32 C 0.1389(2) 0.7700(2) 0.96989(19) 0.0350(8) Uani 1 1 d . . .
H32A H 0.0893 0.8002 0.9735 0.042 Uiso 1 1 calc R . .
C33 C 0.1386(3) 0.6794(2) 0.9706(2) 0.0418(9) Uani 1 1 d . . .
H33A H 0.0893 0.6486 0.9742 0.050 Uiso 1 1 calc R . .
C34 C 0.2110(3) 0.6349(3) 0.9659(2) 0.0460(10) Uani 1 1 d . . .
H34A H 0.2113 0.5736 0.9676 0.055 Uiso 1 1 calc R . .
C35 C 0.2833(3) 0.6793(3) 0.9588(2) 0.0475(10) Uani 1 1 d . . .
H35A H 0.3323 0.6484 0.9543 0.057 Uiso 1 1 calc R . .
C36 C 0.2833(2) 0.7713(2) 0.9582(2) 0.0366(8) Uani 1 1 d . . .
H36A H 0.3326 0.8019 0.9539 0.044 Uiso 1 1 calc R . .
C41 C 0.4852(2) 0.9217(2) 1.06952(18) 0.0303(7) Uani 1 1 d . . .
H41A H 0.4748 0.9110 1.1165 0.036 Uiso 1 1 calc R . .
C42 C 0.5478(2) 0.9958(3) 1.0675(2) 0.0439(9) Uani 1 1 d . . .
H42A H 0.5271 1.0477 1.0891 0.053 Uiso 1 1 calc R . .
H42B H 0.5547 1.0107 1.0210 0.053 Uiso 1 1 calc R . .
C43 C 0.6312(3) 0.9695(3) 1.1029(3) 0.0513(11) Uani 1 1 d . . .
H43A H 0.6708 1.0169 1.0989 0.062 Uiso 1 1 calc R . .
H43B H 0.6253 0.9605 1.1504 0.062 Uiso 1 1 calc R . .
C44 C 0.6638(3) 0.8867(4) 1.0737(3) 0.0633(14) Uani 1 1 d . . .
H44A H 0.7157 0.8700 1.0988 0.076 Uiso 1 1 calc R . .
H44B H 0.6750 0.8973 1.0274 0.076 Uiso 1 1 calc R . .
C45 C 0.6009(3) 0.8117(3) 1.0761(3) 0.0651(14) Uani 1 1 d . . .
H45A H 0.6218 0.7596 1.0550 0.078 Uiso 1 1 calc R . .
H45B H 0.5937 0.7974 1.1226 0.078 Uiso 1 1 calc R . .
C46 C 0.5182(3) 0.8375(3) 1.0405(2) 0.0494(10) Uani 1 1 d . . .
H46A H 0.4785 0.7901 1.0447 0.059 Uiso 1 1 calc R . .
H46B H 0.5244 0.8459 0.9930 0.059 Uiso 1 1 calc R . .
C51 C 0.2363(2) 0.8641(2) 1.12165(18) 0.0325(8) Uani 1 1 d . . .
H51A H 0.1939 0.8824 1.0862 0.039 Uiso 1 1 calc R . .
C52 C 0.2251(2) 0.7661(2) 1.1346(2) 0.0368(8) Uani 1 1 d . . .
H52A H 0.2326 0.7330 1.0939 0.044 Uiso 1 1 calc R . .
H52B H 0.2666 0.7464 1.1696 0.044 Uiso 1 1 calc R . .
C53 C 0.1389(2) 0.7498(3) 1.1561(2) 0.0466(10) Uani 1 1 d . . .
H53A H 0.0980 0.7638 1.1190 0.056 Uiso 1 1 calc R . .
H53B H 0.1332 0.6877 1.1666 0.056 Uiso 1 1 calc R . .
C54 C 0.1217(3) 0.8036(3) 1.2159(2) 0.0533(11) Uani 1 1 d . . .
H54A H 0.1560 0.7823 1.2550 0.064 Uiso 1 1 calc R . .
H54B H 0.0639 0.7963 1.2245 0.064 Uiso 1 1 calc R . .
C55 C 0.1394(3) 0.9014(3) 1.2058(3) 0.0641(13) Uani 1 1 d . . .
H55A H 0.0982 0.9253 1.1723 0.077 Uiso 1 1 calc R . .
H55B H 0.1345 0.9326 1.2477 0.077 Uiso 1 1 calc R . .
C56 C 0.2240(3) 0.9162(3) 1.1836(2) 0.0509(11) Uani 1 1 d . . .
H56A H 0.2656 0.8990 1.2194 0.061 Uiso 1 1 calc R . .
H56B H 0.2314 0.9785 1.1746 0.061 Uiso 1 1 calc R . .
C61 C 0.4275(2) 1.0366(2) 0.85676(17) 0.0317(7) Uani 1 1 d . . .
H61A H 0.4003 1.0794 0.8252 0.038 Uiso 1 1 calc R . .
C62 C 0.5191(2) 1.0314(3) 0.84527(19) 0.0393(9) Uani 1 1 d . . .
H62A H 0.5438 1.0896 0.8507 0.047 Uiso 1 1 calc R . .
H62B H 0.5473 0.9928 0.8788 0.047 Uiso 1 1 calc R . .
C63 C 0.5316(3) 0.9967(3) 0.7757(2) 0.0453(10) Uani 1 1 d . . .
H63A H 0.5089 1.0386 0.7422 0.054 Uiso 1 1 calc R . .
H63B H 0.5906 0.9907 0.7711 0.054 Uiso 1 1 calc R . .
C64 C 0.4898(3) 0.9090(3) 0.7636(2) 0.0520(11) Uani 1 1 d . . .
H64A H 0.5174 0.8652 0.7932 0.062 Uiso 1 1 calc R . .
H64B H 0.4949 0.8907 0.7176 0.062 Uiso 1 1 calc R . .
C65 C 0.3986(3) 0.9132(3) 0.7759(2) 0.0543(11) Uani 1 1 d . . .
H65A H 0.3696 0.9512 0.7424 0.065 Uiso 1 1 calc R . .
H65B H 0.3746 0.8546 0.7709 0.065 Uiso 1 1 calc R . .
C66 C 0.3867(3) 0.9478(3) 0.8446(2) 0.0442(9) Uani 1 1 d . . .
H66A H 0.4101 0.9062 0.8781 0.053 Uiso 1 1 calc R . .
H66B H 0.3276 0.9529 0.8496 0.053 Uiso 1 1 calc R . .
C71 C 0.3472(2) 1.2903(2) 0.90109(19) 0.0350(8) Uani 1 1 d . . .
H71A H 0.3245 1.2889 0.9450 0.042 Uiso 1 1 calc R . .
C72 C 0.3963(3) 1.3745(2) 0.8966(3) 0.0480(10) Uani 1 1 d . . .
H72A H 0.4405 1.3764 0.9329 0.058 Uiso 1 1 calc R . .
H72B H 0.4216 1.3760 0.8543 0.058 Uiso 1 1 calc R . .
C73 C 0.3409(3) 1.4529(3) 0.9011(3) 0.0543(12) Uani 1 1 d . . .
H73A H 0.3732 1.5063 0.8966 0.065 Uiso 1 1 calc R . .
H73B H 0.3198 1.4539 0.9451 0.065 Uiso 1 1 calc R . .
C74 C 0.2680(4) 1.4521(3) 0.8472(3) 0.0630(14) Uani 1 1 d . . .
H74A H 0.2317 1.5018 0.8536 0.076 Uiso 1 1 calc R . .
H74B H 0.2884 1.4575 0.8031 0.076 Uiso 1 1 calc R . .
C75 C 0.2200(3) 1.3667(3) 0.8512(3) 0.0632(13) Uani 1 1 d . . .
H75A H 0.1764 1.3645 0.8145 0.076 Uiso 1 1 calc R . .
H75B H 0.1938 1.3653 0.8931 0.076 Uiso 1 1 calc R . .
C76 C 0.2757(3) 1.2869(3) 0.8475(2) 0.0452(10) Uani 1 1 d . . .
H76A H 0.2435 1.2337 0.8531 0.054 Uiso 1 1 calc R . .
H76B H 0.2970 1.2846 0.8036 0.054 Uiso 1 1 calc R . .
C100 C -0.0493(7) 0.9104(7) 0.6265(6) 0.075(4) Uani 0.50 1 d P . .
H10A H -0.0194 0.9201 0.6703 0.090 Uiso 0.50 1 calc PR . .
H10B H -0.0659 0.8489 0.6243 0.090 Uiso 0.50 1 calc PR . .
C200 C -0.3659(3) 0.7442(4) 0.2833(3) 0.0630(13) Uani 1 1 d . . .
H20A H -0.3645 0.7404 0.3319 0.076 Uiso 1 1 calc R . .
H20B H -0.4225 0.7578 0.2659 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.43331(5) 0.78590(6) 1.21959(5) 0.0421(2) Uani 1 1 d . . .
Cl10 Cl 0.0173(2) 0.9292(2) 0.56618(15) 0.0892(10) Uani 0.50 1 d P . .
Cl11 Cl -0.13729(18) 0.9742(2) 0.62092(17) 0.0860(10) Uani 0.50 1 d P . .
Cl20 Cl -0.30013(9) 0.82913(10) 0.26189(9) 0.0798(4) Uani 1 1 d . . .
Cl21 Cl -0.33769(12) 0.64368(10) 0.25199(10) 0.0928(6) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C41 126.5(3) . . ?
C7 N2 C51 126.3(3) . . ?
C8 N3 C61 121.1(3) . . ?
C8 N4 C71 122.9(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 C7 118.6(3) . . ?
C6 C1 C7 121.4(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C11 116.9(3) . . ?
C1 C2 C11 124.3(3) . . ?
C2 C3 C4 122.8(3) . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C21 121.5(3) . . ?
C5 C4 C21 121.8(3) . . ?
C6 C5 C4 122.9(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C31 117.4(3) . . ?
C1 C6 C31 123.7(3) . . ?
N2 C7 N1 123.5(3) . . ?
N2 C7 C1 120.8(3) . . ?
N1 C7 C1 115.6(3) . . ?
N3 C8 N4 126.7(3) . . ?
N3 C8 C12 117.5(3) . . ?
N4 C8 C12 115.8(3) . . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 C2 118.5(3) . . ?
C12 C11 C2 121.7(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C8 119.6(3) . . ?
C11 C12 C8 121.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C16 120.0(4) . . ?
C15 C16 C11 120.8(4) . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 C4 121.0(4) . . ?
C26 C21 C4 120.5(3) . . ?
C21 C22 C23 120.2(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 119.0(4) . . ?
C25 C26 C21 121.2(4) . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 C6 119.2(3) . . ?
C36 C31 C6 122.2(3) . . ?
C31 C32 C33 121.6(4) . . ?
C34 C33 C32 119.4(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C36 119.6(4) . . ?
C31 C36 C35 120.1(4) . . ?
N1 C41 C46 110.8(3) . . ?
N1 C41 C42 108.9(3) . . ?
C46 C41 C42 110.9(3) . . ?
C41 C42 C43 111.0(3) . . ?
C44 C43 C42 111.5(4) . . ?
C43 C44 C45 110.7(4) . . ?
C46 C45 C44 110.8(4) . . ?
C45 C46 C41 111.3(4) . . ?
N2 C51 C56 111.5(3) . . ?
N2 C51 C52 110.3(3) . . ?
C56 C51 C52 110.4(3) . . ?
C53 C52 C51 109.5(3) . . ?
C54 C53 C52 112.3(3) . . ?
C53 C54 C55 112.0(4) . . ?
C56 C55 C54 111.9(4) . . ?
C55 C56 C51 111.0(4) . . ?
N3 C61 C66 108.1(3) . . ?
N3 C61 C62 111.9(3) . . ?
C66 C61 C62 110.2(3) . . ?
C63 C62 C61 111.5(3) . . ?
C64 C63 C62 111.2(3) . . ?
C63 C64 C65 111.4(3) . . ?
C66 C65 C64 111.7(4) . . ?
C65 C66 C61 111.7(4) . . ?
N4 C71 C76 110.0(3) . . ?
N4 C71 C72 111.1(3) . . ?
C76 C71 C72 111.2(3) . . ?
C73 C72 C71 110.4(4) . . ?
C72 C73 C74 112.3(4) . . ?
C75 C74 C73 109.7(4) . . ?
C74 C75 C76 111.8(4) . . ?
C71 C76 C75 111.1(3) . . ?
Cl10 C100 Cl11 115.5(6) . . ?
Cl21 C200 Cl20 112.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.315(4) . ?
N1 C41 1.453(4) . ?
N2 C7 1.301(4) . ?
N2 C51 1.479(4) . ?
N3 C8 1.273(4) . ?
N3 C61 1.468(5) . ?
N4 C8 1.366(5) . ?
N4 C71 1.478(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.403(5) . ?
C1 C7 1.524(4) . ?
C2 C3 1.390(5) . ?
C2 C11 1.500(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.394(5) . ?
C4 C21 1.497(5) . ?
C5 C6 1.379(5) . ?
C6 C31 1.499(5) . ?
C8 C12 1.504(5) . ?
C11 C16 1.390(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.388(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.390(5) . ?
C21 C22 1.374(5) . ?
C21 C26 1.410(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.350(8) . ?
C24 C25 1.415(7) . ?
C25 C26 1.377(6) . ?
C31 C32 1.386(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.373(6) . ?
C34 C35 1.379(7) . ?
C35 C36 1.409(5) . ?
C41 C46 1.534(5) . ?
C41 C42 1.528(5) . ?
C42 C43 1.533(6) . ?
C43 C44 1.514(8) . ?
C44 C45 1.543(8) . ?
C45 C46 1.521(6) . ?
C51 C56 1.510(6) . ?
C51 C52 1.536(5) . ?
C52 C53 1.527(5) . ?
C53 C54 1.508(7) . ?
C54 C55 1.542(7) . ?
C55 C56 1.504(6) . ?
C61 C66 1.525(5) . ?
C61 C62 1.535(5) . ?
C62 C63 1.529(6) . ?
C63 C64 1.516(6) . ?
C64 C65 1.529(7) . ?
C65 C66 1.513(6) . ?
C71 C76 1.517(6) . ?
C71 C72 1.525(5) . ?
C72 C73 1.509(6) . ?
C73 C74 1.538(7) . ?
C74 C75 1.529(8) . ?
C75 C76 1.528(6) . ?
C100 Cl10 1.726(10) . ?
C100 Cl11 1.730(10) . ?
C200 Cl21 1.740(6) . ?
C200 Cl20 1.763(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl1 0.87 2.48 3.287(3) 154.4 .
