#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219611.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_7219611
loop_
_publ_author_name
'Wang, Jungang'
'Wang, Miao'
'Xiang, Jiachen'
'Cao, Liping'
'Wu, Anxin'
'Isaacs, Lyle'
_publ_section_title
;
 Dimeric packing of molecular clips induced by interactions between
 π-systems
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2486
_journal_paper_doi               10.1039/C4CE02447H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C44 H42 Cl6 N6 O8'
_chemical_formula_weight         995.54
_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
_audit_update_record
;
2014-03-18 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.5080(10)
_cell_angle_beta                 93.7200(10)
_cell_angle_gamma                98.8250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7259(9)
_cell_length_b                   14.2208(12)
_cell_length_c                   14.8907(12)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      2.22
_cell_volume                     2236.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13370
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0637
_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)+(0.1197P)²+5.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                3740
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02447h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219611--7219617.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219611
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
C1 C 0.3942(6) 0.9364(4) 0.2563(4) 0.0341(16) Uani 1 1 d . . .
H1 H 0.3312 0.8815 0.2564 0.041 Uiso 1 1 calc R . .
C2 C 0.4844(5) 0.9528(4) 0.3270(4) 0.0287(14) Uani 1 1 d . . .
H2 H 0.4830 0.9096 0.3740 0.034 Uiso 1 1 calc R . .
C3 C 0.5789(5) 1.0333(4) 0.3302(4) 0.0206(13) Uani 1 1 d . . .
C4 C 0.5740(5) 1.0922(4) 0.2587(4) 0.0245(14) Uani 1 1 d . . .
H4 H 0.6352 1.1478 0.2570 0.029 Uiso 1 1 calc R . .
C5 C 0.4797(6) 1.0696(5) 0.1898(4) 0.0319(15) Uani 1 1 d . . .
H5 H 0.4790 1.1110 0.1414 0.038 Uiso 1 1 calc R . .
C6 C 0.6771(5) 1.0561(4) 0.4038(4) 0.0204(13) Uani 1 1 d . . .
H6 H 0.7204 1.1197 0.4103 0.024 Uiso 1 1 calc R . .
C7 C 0.7110(5) 0.9953(4) 0.4626(3) 0.0188(13) Uani 1 1 d . . .
H7 H 0.6650 0.9324 0.4574 0.023 Uiso 1 1 calc R . .
C8 C 0.8123(5) 1.0160(4) 0.5342(4) 0.0192(13) Uani 1 1 d . . .
C9 C 0.8181(5) 0.9594(3) 0.6092(3) 0.0163(13) Uani 1 1 d . . .
C10 C 0.9234(5) 0.9780(3) 0.6738(3) 0.0162(12) Uani 1 1 d . . .
C11 C 1.0217(5) 1.0538(3) 0.6649(3) 0.0171(13) Uani 1 1 d . . .
C12 C 1.0118(5) 1.1103(4) 0.5911(4) 0.0218(13) Uani 1 1 d . . .
H12 H 1.0760 1.1631 0.5850 0.026 Uiso 1 1 calc R . .
C13 C 0.9116(5) 1.0915(4) 0.5270(4) 0.0206(13) Uani 1 1 d . . .
H13 H 0.9096 1.1304 0.4768 0.025 Uiso 1 1 calc R . .
C14 C 1.1320(5) 1.0750(4) 0.7293(4) 0.0221(13) Uani 1 1 d . . .
H14 H 1.1457 1.0272 0.7698 0.026 Uiso 1 1 calc R . .
C15 C 1.2148(5) 1.1546(4) 0.7363(4) 0.0289(15) Uani 1 1 d . . .
H15 H 1.2006 1.2023 0.6958 0.035 Uiso 1 1 calc R . .
C16 C 1.3266(5) 1.1763(4) 0.8006(4) 0.0278(14) Uani 1 1 d . . .
C17 C 1.3550(5) 1.1197(4) 0.8693(4) 0.0263(14) Uani 1 1 d . . .
H17 H 1.3011 1.0615 0.8770 0.032 Uiso 1 1 calc R . .
C18 C 1.4620(6) 1.1475(4) 0.9271(4) 0.0314(15) Uani 1 1 d . . .
H18 H 1.4795 1.1059 0.9729 0.038 Uiso 1 1 calc R . .
C19 C 1.5144(9) 1.2794(6) 0.8555(6) 0.088(3) Uani 1 1 d . . .
H19 H 1.5713 1.3363 0.8487 0.105 Uiso 1 1 calc R . .
C20 C 1.4121(8) 1.2589(5) 0.7942(6) 0.070(3) Uani 1 1 d . . .
H20 H 1.3997 1.3008 0.7476 0.084 Uiso 1 1 calc R . .
C21 C 0.7080(5) 0.8828(3) 0.6243(3) 0.0164(12) Uani 1 1 d . . .
H21A H 0.6762 0.8972 0.6834 0.020 Uiso 1 1 calc R . .
H21B H 0.6391 0.8863 0.5776 0.020 Uiso 1 1 calc R . .
C22 C 0.9242(5) 0.9149(3) 0.7532(3) 0.0195(13) Uani 1 1 d . . .
H22A H 1.0015 0.9369 0.7932 0.023 Uiso 1 1 calc R . .
H22B H 0.8503 0.9217 0.7880 0.023 Uiso 1 1 calc R . .
C23 C 0.7519(5) 0.7371(3) 0.5434(4) 0.0142(9) Uani 1 1 d . . .
C24 C 1.0250(5) 0.7728(3) 0.7115(3) 0.0142(9) Uani 1 1 d . . .
C25 C 0.8036(5) 0.7538(4) 0.6989(3) 0.0178(13) Uani 1 1 d . . .
C26 C 0.7172(6) 0.7349(3) 0.7772(4) 0.0191(13) Uani 1 1 d . . .
C27 C 0.7171(6) 0.6962(5) 0.9299(4) 0.0355(16) Uani 1 1 d . . .
H27A H 0.6688 0.6310 0.9200 0.043 Uiso 1 1 calc R . .
H27B H 0.6568 0.7409 0.9409 0.043 Uiso 1 1 calc R . .
C28 C 0.8105(7) 0.7005(5) 1.0082(4) 0.0489(18) Uani 1 1 d . . .
H28A H 0.8732 0.6594 0.9950 0.073 Uiso 1 1 calc R . .
H28B H 0.7670 0.6786 1.0612 0.073 Uiso 1 1 calc R . .
H28C H 0.8531 0.7663 1.0204 0.073 Uiso 1 1 calc R . .
C29 C 0.8509(5) 0.6615(3) 0.6590(3) 0.0169(12) Uani 1 1 d . . .
C30 C 0.7843(5) 0.5701(4) 0.6979(4) 0.0182(13) Uani 1 1 d . . .
C31 C 0.5784(5) 0.4800(4) 0.7039(5) 0.0389(17) Uani 1 1 d . . .
H31A H 0.5819 0.4911 0.7702 0.047 Uiso 1 1 calc R . .
H31B H 0.6006 0.4162 0.6899 0.047 Uiso 1 1 calc R . .
C32 C 0.4486(7) 0.4869(6) 0.6625(7) 0.085(3) Uani 1 1 d . . .
H32A H 0.4269 0.5496 0.6789 0.127 Uiso 1 1 calc R . .
H32B H 0.3867 0.4371 0.6849 0.127 Uiso 1 1 calc R . .
H32C H 0.4478 0.4786 0.5968 0.127 Uiso 1 1 calc R . .
C33 C 0.8550(5) 0.5979(3) 0.4979(3) 0.0173(12) Uani 1 1 d . . .
H33A H 0.7975 0.5932 0.4426 0.021 Uiso 1 1 calc R . .
H33B H 0.8482 0.5339 0.5224 0.021 Uiso 1 1 calc R . .
C34 C 1.0685(5) 0.6227(4) 0.6388(3) 0.0180(12) Uani 1 1 d . . .
H34A H 1.0334 0.5543 0.6412 0.022 Uiso 1 1 calc R . .
H34B H 1.1515 0.6337 0.6740 0.022 Uiso 1 1 calc R . .
C35 C 0.9899(5) 0.6294(3) 0.4740(3) 0.0148(12) Uani 1 1 d . . .
C36 C 1.0904(5) 0.6434(3) 0.5410(3) 0.0162(12) Uani 1 1 d . . .
C37 C 1.2132(5) 0.6747(3) 0.5164(4) 0.0187(13) Uani 1 1 d . . .
C38 C 1.2351(5) 0.6903(4) 0.4273(4) 0.0254(14) Uani 1 1 d . . .
H38 H 1.3186 0.7117 0.4113 0.030 Uiso 1 1 calc R . .
C39 C 1.1360(5) 0.6751(4) 0.3615(4) 0.0230(14) Uani 1 1 d . . .
H39 H 1.1517 0.6860 0.3004 0.028 Uiso 1 1 calc R . .
C40 C 1.0140(5) 0.6440(3) 0.3843(4) 0.0205(13) Uani 1 1 d . . .
C41 C 1.4340(5) 0.7134(4) 0.5615(4) 0.0342(15) Uani 1 1 d . . .
H41A H 1.4561 0.6654 0.5187 0.051 Uiso 1 1 calc R . .
H41B H 1.4916 0.7187 0.6160 0.051 Uiso 1 1 calc R . .
H41C H 1.4414 0.7751 0.5339 0.051 Uiso 1 1 calc R . .
C42 C 0.9331(6) 0.6336(4) 0.2294(4) 0.0379(16) Uani 1 1 d . . .
H42A H 0.9636 0.7003 0.2184 0.057 Uiso 1 1 calc R . .
H42B H 0.8541 0.6117 0.1925 0.057 Uiso 1 1 calc R . .
H42C H 0.9967 0.5943 0.2136 0.057 Uiso 1 1 calc R . .
C43 C 0.7986(17) 0.0709(9) 0.9622(11) 0.059(6) Uani 0.574(6) 1 d PDU A 1
H43 H 0.7096 0.0671 0.9361 0.071 Uiso 0.574(6) 1 calc PR A 1
Cl1 Cl 0.8335(4) -0.0405(2) 0.9697(2) 0.0660(15) Uani 0.574(6) 1 d PDU A 1
Cl2 Cl 0.816(5) 0.1355(13) 1.0651(15) 0.076(3) Uani 0.574(6) 1 d PD A 1
Cl3 Cl 0.9072(5) 0.1366(4) 0.8870(3) 0.0658(14) Uani 0.574(6) 1 d PD A 1
C43' C 0.834(2) 0.0862(17) 0.9671(16) 0.068(11) Uani 0.426(6) 1 d PDU A 2
H43' H 0.7602 0.0408 0.9381 0.082 Uiso 0.426(6) 1 calc PR A 2
Cl1' Cl 0.9674(7) 0.0323(5) 0.9821(4) 0.099(3) Uani 0.426(6) 1 d PD . 2
Cl2' Cl 0.800(6) 0.1321(18) 1.072(2) 0.076(3) Uani 0.426(6) 1 d PD A 2
Cl3' Cl 0.8755(8) 0.1912(7) 0.8980(5) 0.090(2) Uani 0.426(6) 1 d PD A 2
C44 C 0.7566(7) 0.3844(6) 0.0379(4) 0.040(2) Uani 0.858(5) 1 d PDU B 1
H44 H 0.7163 0.3169 0.0229 0.048 Uiso 0.858(5) 1 calc PR B 1
Cl4 Cl 0.81410(18) 0.43461(13) -0.06000(13) 0.0426(7) Uani 0.858(5) 1 d PDU B 1
Cl5 Cl 0.6416(3) 0.4496(3) 0.0782(2) 0.0686(10) Uani 0.858(5) 1 d PDU B 1
Cl6 Cl 0.8820(2) 0.38607(13) 0.11969(13) 0.0514(8) Uani 0.858(5) 1 d PDU B 1
C44' C 0.708(3) 0.373(2) 0.0437(19) 0.023(14) Uani 0.142(5) 1 d PDU B 2
H44' H 0.6729 0.3141 0.0048 0.027 Uiso 0.142(5) 1 calc PR B 2
Cl4' Cl 0.855(2) 0.428(2) 0.009(2) 0.146(10) Uani 0.142(5) 1 d PDU B 2
Cl5' Cl 0.606(2) 0.4608(16) 0.0386(16) 0.081(8) Uani 0.142(5) 1 d PDU B 2
Cl6' Cl 0.736(3) 0.3461(18) 0.1563(15) 0.142(10) Uani 0.142(5) 1 d PDU B 2
N1 N 0.3894(5) 0.9930(4) 0.1870(3) 0.0361(13) Uani 1 1 d . . .
N2 N 1.5411(5) 1.2271(4) 0.9233(4) 0.0495(15) Uani 1 1 d . . .
N3 N 0.7348(4) 0.7853(3) 0.6223(3) 0.0152(10) Uani 1 1 d . . .
N4 N 0.9203(4) 0.8141(3) 0.7266(3) 0.0152(10) Uani 1 1 d . . .
N5 N 0.8153(4) 0.6636(3) 0.5639(3) 0.0147(10) Uani 1 1 d . . .
N6 N 0.9842(4) 0.6787(3) 0.6826(3) 0.0133(10) Uani 1 1 d . . .
O1 O 0.7126(3) 0.7548(2) 0.4684(2) 0.0193(9) Uani 1 1 d . . .
O2 O 1.1336(3) 0.8118(2) 0.7228(2) 0.0204(9) Uani 1 1 d . . .
O3 O 0.6065(4) 0.7310(3) 0.7710(3) 0.0399(11) Uani 1 1 d . . .
O4 O 0.7867(4) 0.7224(3) 0.8507(2) 0.0290(10) Uani 1 1 d . . .
O5 O 0.8317(4) 0.5239(3) 0.7505(3) 0.0292(10) Uani 1 1 d . . .
O6 O 0.6645(3) 0.5530(3) 0.6649(3) 0.0342(11) Uani 1 1 d . . .
O7 O 0.9106(3) 0.6254(2) 0.3229(2) 0.0245(9) Uani 1 1 d . . .
O8 O 1.3070(3) 0.6858(2) 0.5849(2) 0.0260(9) 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'
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'
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
N1 C1 C2 123.9(6) .
N1 C1 H1 118.0 .
C2 C1 H1 118.0 .
C1 C2 C3 120.1(6) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
C4 C3 C2 116.1(5) .
C4 C3 C6 120.7(5) .
C2 C3 C6 123.3(5) .
C5 C4 C3 119.8(5) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
N1 C5 C4 124.0(6) .
N1 C5 H5 118.0 .
C4 C5 H5 118.0 .
C7 C6 C3 125.5(5) .
C7 C6 H6 117.2 .
C3 C6 H6 117.2 .
C6 C7 C8 126.1(5) .
C6 C7 H7 116.9 .
C8 C7 H7 116.9 .
C13 C8 C9 118.0(5) .
C13 C8 C7 119.8(5) .
C9 C8 C7 122.1(5) .
C8 C9 C10 120.1(5) .
C8 C9 C21 120.0(4) .
C10 C9 C21 119.8(4) .
C11 C10 C9 120.8(4) .
C11 C10 C22 121.5(5) .
C9 C10 C22 117.7(4) .
C12 C11 C10 117.9(5) .
C12 C11 C14 119.5(5) .
C10 C11 C14 122.6(5) .
C13 C12 C11 121.8(5) .
C13 C12 H12 119.1 .
C11 C12 H12 119.1 .
C12 C13 C8 121.4(5) .
C12 C13 H13 119.3 .
C8 C13 H13 119.3 .
C15 C14 C11 125.9(5) .
C15 C14 H14 117.0 .
C11 C14 H14 117.0 .
C14 C15 C16 126.3(5) .
C14 C15 H15 116.8 .
C16 C15 H15 116.8 .
C17 C16 C20 115.5(5) .
C17 C16 C15 124.7(5) .
C20 C16 C15 119.9(6) .
C16 C17 C18 120.1(5) .
C16 C17 H17 120.0 .
C18 C17 H17 120.0 .
N2 C18 C17 124.8(6) .
N2 C18 H18 117.6 .
C17 C18 H18 117.6 .
N2 C19 C20 125.8(7) .
N2 C19 H19 117.1 .
C20 C19 H19 117.1 .
C19 C20 C16 119.4(7) .
C19 C20 H20 120.3 .
C16 C20 H20 120.3 .
N3 C21 C9 115.9(4) .
N3 C21 H21A 108.3 .
C9 C21 H21A 108.3 .
N3 C21 H21B 108.3 .
C9 C21 H21B 108.3 .
H21A C21 H21B 107.4 .
N4 C22 C10 113.3(4) .
N4 C22 H22A 108.9 .
C10 C22 H22A 108.9 .
N4 C22 H22B 108.9 .
C10 C22 H22B 108.9 .
H22A C22 H22B 107.7 .
O1 C23 N5 126.2(5) .
O1 C23 N3 125.6(4) .
N5 C23 N3 108.2(4) .
O2 C24 N4 125.8(4) .
O2 C24 N6 126.3(5) .
N4 C24 N6 107.9(4) .
N4 C25 N3 114.4(4) .
N4 C25 C26 112.5(4) .
N3 C25 C26 110.6(4) .
N4 C25 C29 101.9(4) .
N3 C25 C29 103.0(4) .
C26 C25 C29 113.9(4) .
O3 C26 O4 125.9(5) .
O3 C26 C25 124.8(5) .
O4 C26 C25 109.3(5) .
O4 C27 C28 107.9(5) .
O4 C27 H27A 110.1 .
C28 C27 H27A 110.1 .
O4 C27 H27B 110.1 .
C28 C27 H27B 110.1 .
H27A C27 H27B 108.4 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N6 C29 N5 115.1(4) .
N6 C29 C30 112.6(4) .
N5 C29 C30 110.8(4) .
N6 C29 C25 103.7(4) .
N5 C29 C25 102.1(4) .
C30 C29 C25 111.9(4) .
O5 C30 O6 125.5(5) .
O5 C30 C29 125.3(5) .
O6 C30 C29 109.1(5) .
O6 C31 C32 106.1(5) .
O6 C31 H31A 110.5 .
C32 C31 H31A 110.5 .
O6 C31 H31B 110.5 .
C32 C31 H31B 110.5 .
H31A C31 H31B 108.7 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N5 C33 C35 112.2(4) .
N5 C33 H33A 109.2 .
C35 C33 H33A 109.2 .
N5 C33 H33B 109.2 .
C35 C33 H33B 109.2 .
H33A C33 H33B 107.9 .
N6 C34 C36 115.8(4) .
N6 C34 H34A 108.3 .
C36 C34 H34A 108.3 .
N6 C34 H34B 108.3 .
C36 C34 H34B 108.3 .
H34A C34 H34B 107.4 .
C40 C35 C36 119.8(5) .
C40 C35 C33 119.4(5) .
C36 C35 C33 120.8(4) .
C37 C36 C35 118.9(5) .
C37 C36 C34 119.8(4) .
C35 C36 C34 121.2(5) .
O8 C37 C38 123.6(5) .
O8 C37 C36 115.9(5) .
C38 C37 C36 120.5(5) .
C37 C38 C39 120.3(5) .
C37 C38 H38 119.8 .
C39 C38 H38 119.8 .
C38 C39 C40 120.2(5) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
O7 C40 C39 123.9(5) .
O7 C40 C35 115.9(5) .
C39 C40 C35 120.3(5) .
O8 C41 H41A 109.5 .
O8 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
O8 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O7 C42 H42A 109.5 .
O7 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
O7 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
Cl1 C43 Cl2 113.3(10) .
Cl1 C43 Cl3 108.8(7) .
Cl2 C43 Cl3 107.2(11) .
Cl1 C43 H43 109.1 .
Cl2 C43 H43 109.1 .
Cl3 C43 H43 109.1 .
Cl1' C43' Cl2' 108.2(19) .
Cl1' C43' Cl3' 107.4(12) .
Cl2' C43' Cl3' 106.0(14) .
Cl1' C43' H43' 111.7 .
Cl2' C43' H43' 111.7 .
Cl3' C43' H43' 111.7 .
Cl1' Cl1' C43' 153.0(11) 2_757
Cl6 C44 Cl4 109.7(4) .
Cl6 C44 Cl5 110.8(4) .
Cl4 C44 Cl5 109.2(4) .
Cl6 C44 H44 109.0 .
Cl4 C44 H44 109.0 .
Cl5 C44 H44 109.0 .
Cl6' C44' Cl4' 106(2) .
Cl6' C44' Cl5' 109.1(18) .
Cl4' C44' Cl5' 105.7(18) .
Cl6' C44' H44' 111.9 .
Cl4' C44' H44' 111.9 .
Cl5' C44' H44' 111.9 .
C1 N1 C5 116.1(5) .
C18 N2 C19 114.4(6) .
C23 N3 C25 112.4(4) .
C23 N3 C21 121.9(4) .
C25 N3 C21 119.2(4) .
C24 N4 C25 113.5(4) .
C24 N4 C22 124.3(4) .
C25 N4 C22 121.4(4) .
C23 N5 C29 113.4(4) .
C23 N5 C33 124.8(4) .
C29 N5 C33 121.6(4) .
C24 N6 C29 111.3(4) .
C24 N6 C34 120.9(4) .
C29 N6 C34 120.8(4) .
C26 O4 C27 116.0(4) .
C30 O6 C31 118.5(4) .
C40 O7 C42 117.4(4) .
C37 O8 C41 117.4(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(8) .
C1 C2 1.370(8) .
C1 H1 0.9500 .
C2 C3 1.405(8) .
C2 H2 0.9500 .
C3 C4 1.386(8) .
C3 C6 1.459(8) .
C4 C5 1.384(8) .
C4 H4 0.9500 .
C5 N1 1.339(8) .
C5 H5 0.9500 .
C6 C7 1.329(7) .
C6 H6 0.9500 .
C7 C8 1.460(8) .
C7 H7 0.9500 .
C8 C13 1.404(7) .
C8 C9 1.409(7) .
C9 C10 1.420(7) .
C9 C21 1.514(7) .
C10 C11 1.404(7) .
C10 C22 1.516(7) .
C11 C12 1.398(7) .
C11 C14 1.459(8) .
C12 C13 1.376(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.323(7) .
C14 H14 0.9500 .
C15 C16 1.471(8) .
C15 H15 0.9500 .
C16 C17 1.376(8) .
C16 C20 1.385(9) .
C17 C18 1.386(8) .
C17 H17 0.9500 .
C18 N2 1.311(8) .
C18 H18 0.9500 .
C19 N2 1.323(9) .
C19 C20 1.367(11) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 N3 1.457(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N4 1.463(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O1 1.217(6) .
C23 N5 1.366(7) .
C23 N3 1.372(7) .
C24 O2 1.208(6) .
C24 N4 1.372(6) .
C24 N6 1.384(6) .
C25 N4 1.430(7) .
C25 N3 1.443(6) .
C25 C26 1.543(8) .
C25 C29 1.584(7) .
C26 O3 1.178(6) .
C26 O4 1.317(6) .
C27 O4 1.468(7) .
C27 C28 1.480(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N6 1.430(6) .
C29 N5 1.445(6) .
C29 C30 1.540(7) .
C30 O5 1.183(6) .
C30 O6 1.329(7) .
C31 O6 1.448(7) .
C31 C32 1.504(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N5 1.454(6) .
C33 C35 1.517(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N6 1.461(6) .
C34 C36 1.523(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C40 1.395(7) .
C35 C36 1.406(7) .
C36 C37 1.401(7) .
C37 O8 1.371(6) .
C37 C38 1.384(8) .
C38 C39 1.384(8) .
C38 H38 0.9500 .
C39 C40 1.385(8) .
C39 H39 0.9500 .
C40 O7 1.375(6) .
C41 O8 1.428(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 O7 1.435(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 Cl1 1.688(11) .
C43 Cl2 1.735(14) .
C43 Cl3 1.847(13) .
C43 H43 1.0000 .
C43' Cl1' 1.734(17) .
C43' Cl2' 1.742(17) .
C43' Cl3' 1.865(17) .
C43' H43' 1.0000 .
Cl1' Cl1' 1.344(12) 2_757
C44 Cl6 1.751(6) .
C44 Cl4 1.757(7) .
C44 Cl5 1.771(7) .
C44 H44 1.0000 .
C44' Cl6' 1.75(2) .
C44' Cl4' 1.76(2) .
C44' Cl5' 1.79(2) .
C44' H44' 1.0000 .
