#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/68/1506853.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_1506853
loop_
_publ_author_name
'Nishiumi, Toyohiko'
'Chimoto, Yuya'
'Hagiwara, Yuki'
'Higuchi, Masayoshi'
'Yamamoto, Kimihisa'
_publ_section_title
;
 First Redox Polymer Bearing One-Step Successive Two-Electron-Transfer
 Process Based on Redox Potential Inversion
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2661
_journal_paper_doi               10.1021/ma035370x
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C34 H26 Cl3 F3 N2 O10 '
_chemical_formula_sum            'C34 H26 Cl3 F3 N2 O10'
_chemical_formula_weight         785.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Apr 14 15:38:21 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                96.53(3)
_cell_angle_beta                 88.67(3)
_cell_angle_gamma                99.57(3)
_cell_formula_units_Z            4
_cell_length_a                   10.360(4)
_cell_length_b                   18.181(6)
_cell_length_c                   18.481(6)
_cell_measurement_reflns_used    20966
_cell_measurement_temperature    93(1)
_cell_measurement_theta_max      60.1
_cell_measurement_theta_min      6.0
_cell_volume                     3410(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9736
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28881
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     907
_refine_ls_number_reflns         15218
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06700(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                7005
_reflns_number_total             15218
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ma035370xsi20040207_020732.cif
_cod_data_source_block           AQA2PLUS
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H26 Cl3 F3 N2 O10 '
_cod_database_code               1506853
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_calc_flag
_atom_site_refinement_flags
Cl(1) Cl 0.6260(1) 0.48073(7) 0.87120(6) 0.0253(3) Uani 1.00 d .
Cl(2) Cl 0.1839(1) 0.33505(7) 0.74561(6) 0.0285(3) Uani 1.00 d .
Cl(3) Cl -0.1655(1) 0.50694(6) 0.60545(6) 0.0237(3) Uani 1.00 d .
Cl(4) Cl 0.6835(1) 0.19942(8) 0.22818(7) 0.0421(4) Uani 1.00 d .
Cl(5) Cl 0.1787(5) 0.0680(1) 0.2462(2) 0.177(2) Uani 1.00 d .
Cl(6) Cl 0.0811(7) 0.0770(3) 0.8708(5) 0.153(3) Uani 0.50 d P
Cl(7) Cl 0.2912(4) 0.0289(3) 1.0716(2) 0.0880 Uiso 0.50 d G
F(1) F 0.726(1) -0.1261(7) 0.3032(8) 0.115(4) Uiso 0.50 d P
F(1') F 0.801(3) -0.124(1) 0.241(1) 0.255(9) Uiso 0.50 d P
F(2) F 0.9333(10) -0.0885(5) 0.2849(5) 0.077(3) Uiso 0.50 d P
F(2') F 0.938(2) -0.034(1) 0.346(1) 0.219(8) Uiso 0.50 d P
F(3) F 0.842(2) -0.0359(9) 0.3835(9) 0.154(5) Uiso 0.50 d P
F(3') F 0.764(1) -0.1071(7) 0.3519(7) 0.113(4) Uiso 0.50 d P
F(4) F 0.2265(9) 0.0262(5) 0.4330(5) 0.072(2) Uiso 0.50 d P
F(4') F 0.246(2) 0.104(1) 0.420(1) 0.220(8) Uiso 0.50 d P
F(5) F 0.3415(9) 0.1244(5) 0.4911(5) 0.067(2) Uiso 0.50 d P
F(5') F 0.388(2) 0.097(1) 0.503(1) 0.163(6) Uiso 0.50 d P
F(6) F 0.383(2) 0.0114(9) 0.4996(8) 0.147(5) Uiso 0.50 d P
F(6') F 0.291(2) 0.0023(9) 0.4603(9) 0.146(5) Uiso 0.50 d P
O(1) O 0.6301(3) 0.4236(2) 0.8103(2) 0.0284(9) Uani 1.00 d .
O(2) O 0.6880(3) 0.5521(2) 0.8521(2) 0.039(1) Uani 1.00 d .
O(3) O 0.4901(3) 0.4851(2) 0.8899(2) 0.035(1) Uani 1.00 d .
O(4) O 0.6904(4) 0.4606(2) 0.9318(2) 0.043(1) Uani 1.00 d .
O(5) O 0.0785(4) 0.3644(2) 0.7161(2) 0.047(1) Uani 1.00 d .
O(6) O 0.1327(3) 0.2881(2) 0.8012(2) 0.034(1) Uani 1.00 d .
O(7) O 0.2792(4) 0.3948(2) 0.7776(2) 0.055(1) Uani 1.00 d .
O(8) O 0.2435(4) 0.2922(2) 0.6873(2) 0.039(1) Uani 1.00 d .
O(9) O -0.1991(3) 0.4989(2) 0.6809(2) 0.0309(10) Uani 1.00 d .
O(10) O -0.2824(3) 0.5073(2) 0.5652(2) 0.0317(10) Uani 1.00 d .
O(11) O -0.0749(3) 0.5747(2) 0.6001(2) 0.033(1) Uani 1.00 d .
O(12) O -0.1059(3) 0.4433(2) 0.5754(2) 0.033(1) Uani 1.00 d .
O(13) O 0.6483(6) 0.2500(3) 0.1854(3) 0.101(2) Uani 1.00 d .
O(14) O 0.5704(8) 0.1455(5) 0.2421(6) 0.187(4) Uani 1.00 d .
O(15) O 0.7297(7) 0.2304(4) 0.2960(3) 0.118(3) Uani 1.00 d .
O(16) O 0.7742(5) 0.1552(2) 0.1913(2) 0.063(2) Uani 1.00 d .
O(17) O 0.4431(8) 0.0089(5) 0.3484(4) 0.131(3) Uiso 1.00 d .
O(18) O 0.457(1) 0.1218(7) 0.3611(6) 0.090(3) Uiso 0.50 d P
O(18') O 0.548(2) 0.1048(9) 0.4128(9) 0.131(5) Uiso 0.50 d P
O(19) O 0.768(2) 0.012(1) 0.217(1) 0.105(6) Uiso 0.33 d P
O(19') O 0.707(2) -0.0315(9) 0.2107(9) 0.069(4) Uiso 0.33 d P
O(19") O 0.662(2) -0.017(1) 0.257(1) 0.101(6) Uiso 0.33 d P
O(20) O 0.770(1) 0.0461(8) 0.3309(8) 0.104(4) Uiso 0.50 d P
O(20') O 0.8410(8) 0.0562(4) 0.2795(4) 0.043(2) Uiso 0.50 d P
N(1) N 0.2894(4) 0.3838(2) 0.9445(2) 0.024(1) Uani 1.00 d .
N(2) N -0.1693(4) 0.3260(2) 0.8384(2) 0.027(1) Uani 1.00 d .
N(3) N 0.5559(4) 0.3758(2) 0.6622(2) 0.022(1) Uani 1.00 d .
N(4) N 0.1094(4) 0.3662(2) 0.5521(2) 0.023(1) Uani 1.00 d .
C(1) C 0.1656(5) 0.3906(3) 0.9477(2) 0.021(1) Uani 1.00 d .
C(2) C 0.1223(5) 0.4499(3) 0.9110(2) 0.024(1) Uani 1.00 d .
C(3) C 0.2011(5) 0.5180(3) 0.9028(3) 0.025(1) Uani 1.00 d .
C(4) C 0.1597(5) 0.5674(3) 0.8602(3) 0.029(1) Uani 1.00 d .
C(5) C 0.0391(5) 0.5480(3) 0.8236(3) 0.026(1) Uani 1.00 d .
C(6) C -0.0408(5) 0.4797(3) 0.8315(3) 0.025(1) Uani 1.00 d .
C(7) C -0.0023(4) 0.4309(3) 0.8766(2) 0.022(1) Uani 1.00 d .
C(8) C -0.0809(4) 0.3576(3) 0.8864(2) 0.024(1) Uani 1.00 d .
C(9) C -0.0580(5) 0.3218(3) 0.9520(2) 0.023(1) Uani 1.00 d .
C(10) C -0.1593(5) 0.2757(3) 0.9856(3) 0.026(1) Uani 1.00 d .
C(11) C -0.1335(5) 0.2485(3) 1.0512(3) 0.029(1) Uani 1.00 d .
C(12) C -0.0094(5) 0.2669(3) 1.0829(3) 0.028(1) Uani 1.00 d .
C(13) C 0.0903(5) 0.3124(3) 1.0494(2) 0.022(1) Uani 1.00 d .
C(14) C 0.0670(4) 0.3396(3) 0.9838(2) 0.021(1) Uani 1.00 d .
C(15) C 0.3491(5) 0.3245(3) 0.9685(3) 0.024(1) Uani 1.00 d .
C(16) C 0.3033(5) 0.2508(3) 0.9430(3) 0.031(1) Uani 1.00 d .
C(17) C 0.3609(6) 0.1950(3) 0.9670(3) 0.037(2) Uani 1.00 d .
C(18) C 0.4641(5) 0.2126(3) 1.0156(3) 0.035(2) Uani 1.00 d .
C(19) C 0.5108(5) 0.2868(3) 1.0383(3) 0.032(1) Uani 1.00 d .
C(20) C 0.4549(5) 0.3437(3) 1.0149(3) 0.029(1) Uani 1.00 d .
C(21) C -0.2388(5) 0.2506(3) 0.8311(2) 0.029(1) Uani 1.00 d .
C(22) C -0.1723(5) 0.1909(3) 0.8271(3) 0.033(1) Uani 1.00 d .
C(23) C -0.2397(7) 0.1187(3) 0.8180(3) 0.046(2) Uani 1.00 d .
C(24) C -0.3749(7) 0.1075(3) 0.8125(3) 0.049(2) Uani 1.00 d .
C(25) C -0.4422(6) 0.1663(4) 0.8166(3) 0.045(2) Uani 1.00 d .
C(26) C -0.3759(5) 0.2398(3) 0.8257(3) 0.033(1) Uani 1.00 d .
C(27) C 0.4806(4) 0.3952(3) 0.6156(2) 0.022(1) Uani 1.00 d .
C(28) C 0.4124(5) 0.4598(3) 0.6346(2) 0.023(1) Uani 1.00 d .
C(29) C 0.4627(5) 0.5211(3) 0.6844(2) 0.025(1) Uani 1.00 d .
C(30) C 0.3915(5) 0.5784(3) 0.7013(3) 0.031(1) Uani 1.00 d .
C(31) C 0.2703(5) 0.5758(3) 0.6710(3) 0.027(1) Uani 1.00 d .
C(32) C 0.2177(5) 0.5151(3) 0.6218(3) 0.025(1) Uani 1.00 d .
C(33) C 0.2879(5) 0.4567(3) 0.6039(2) 0.023(1) Uani 1.00 d .
C(34) C 0.2358(5) 0.3887(3) 0.5553(2) 0.024(1) Uani 1.00 d .
C(35) C 0.3314(5) 0.3500(3) 0.5124(2) 0.023(1) Uani 1.00 d .
C(36) C 0.3048(5) 0.3159(3) 0.4417(2) 0.025(1) Uani 1.00 d .
C(37) C 0.4029(5) 0.2885(3) 0.4007(3) 0.030(1) Uani 1.00 d .
C(38) C 0.5263(5) 0.2939(3) 0.4290(3) 0.028(1) Uani 1.00 d .
C(39) C 0.5545(5) 0.3270(3) 0.4994(3) 0.026(1) Uani 1.00 d .
C(40) C 0.4563(5) 0.3549(3) 0.5416(2) 0.025(1) Uani 1.00 d .
C(41) C 0.6124(5) 0.3078(3) 0.6545(2) 0.025(1) Uani 1.00 d .
C(42) C 0.5322(5) 0.2396(3) 0.6406(3) 0.030(1) Uani 1.00 d .
C(43) C 0.5868(6) 0.1743(3) 0.6332(3) 0.036(2) Uani 1.00 d .
C(44) C 0.7204(6) 0.1783(3) 0.6406(3) 0.034(2) Uani 1.00 d .
C(45) C 0.7979(5) 0.2462(3) 0.6559(3) 0.033(2) Uani 1.00 d .
C(46) C 0.7475(5) 0.3129(3) 0.6642(2) 0.028(1) Uani 1.00 d .
C(47) C 0.0406(5) 0.2935(3) 0.5213(2) 0.023(1) Uani 1.00 d .
C(48) C 0.0810(5) 0.2280(3) 0.5379(3) 0.030(1) Uani 1.00 d .
C(49) C 0.0112(5) 0.1602(3) 0.5115(3) 0.037(2) Uani 1.00 d .
C(50) C -0.1007(6) 0.1558(3) 0.4689(3) 0.037(2) Uani 1.00 d .
C(51) C -0.1391(5) 0.2214(3) 0.4528(3) 0.036(2) Uani 1.00 d .
C(52) C -0.0701(5) 0.2914(3) 0.4797(3) 0.030(1) Uani 1.00 d .
C(53) C 0.179(1) 0.1623(4) 0.2443(4) 0.079(3) Uani 1.00 d .
C(54) C 0.0886(8) 0.1973(4) 0.2834(3) 0.059(2) Uani 1.00 d .
C(55) C 0.0978(6) 0.2738(3) 0.2840(3) 0.038(2) Uani 1.00 d .
C(56) C 0.1941(5) 0.3141(3) 0.2455(3) 0.033(1) Uani 1.00 d .
C(57) C 0.2825(6) 0.2780(4) 0.2044(3) 0.043(2) Uani 1.00 d .
C(58) C 0.2751(9) 0.2017(4) 0.2033(4) 0.069(3) Uani 1.00 d .
C(59) C 0.041(1) 0.0334(7) 0.9393(9) 0.145(5) Uani 1.00 d .
C(60) C 0.029(1) 0.0801(8) 1.000(1) 0.163(7) Uani 1.00 d .
C(61) C 0.010(1) -0.0455(8) 0.9377(10) 0.156(6) Uani 1.00 d .
C(62) C 0.5490(4) 0.0247(5) 1.0508(4) 0.0880 Uiso 0.50 d G
C(63) C 0.6567(5) 0.0081(7) 1.0091(6) 0.0880 Uiso 0.50 d G
C(64) C 0.6392(7) -0.0248(6) 0.9373(6) 0.0880 Uiso 0.50 d G
C(65) C 0.5141(9) -0.0410(6) 0.9071(4) 0.0880 Uiso 0.50 d G
C(66) C 0.4065(7) -0.0243(5) 0.9488(3) 0.0880 Uiso 0.50 d G
C(67) C 0.4240(4) 0.0085(3) 1.0206(3) 0.0880 Uiso 0.50 d G
C(68) C 0.7759(8) -0.0060(5) 0.2799(6) 0.087(3) Uani 1.00 d .
C(69) C 0.837(2) -0.0704(8) 0.3101(10) 0.167(7) Uani 1.00 d .
C(71) C 0.445(1) 0.0622(5) 0.3897(7) 0.103(4) Uani 1.00 d .
C(72) C 0.348(1) 0.0609(8) 0.4493(6) 0.114(4) Uani 1.00 d .
H(1N) H 0.3495 0.4168 0.9188 0.0279 Uiso 1.00 calc .
H(2N) H -0.1797 0.3553 0.8008 0.0342 Uiso 1.00 calc .
H(3) H 0.2835 0.5307 0.9265 0.0298 Uiso 1.00 calc .
H(3N) H 0.5660 0.4062 0.7090 0.0279 Uiso 1.00 calc .
H(4) H 0.2129 0.6145 0.8556 0.0346 Uiso 1.00 calc .
H(4N) H 0.0472 0.3987 0.5706 0.0291 Uiso 1.00 calc .
H(5) H 0.0121 0.5815 0.7935 0.0318 Uiso 1.00 calc .
H(6) H -0.1215 0.4665 0.8061 0.0305 Uiso 1.00 calc .
H(10) H -0.2439 0.2632 0.9644 0.0314 Uiso 1.00 calc .
H(11) H -0.2011 0.2172 1.0741 0.0348 Uiso 1.00 calc .
H(12) H 0.0067 0.2485 1.1274 0.0340 Uiso 1.00 calc .
H(13) H 0.1745 0.3250 1.0711 0.0268 Uiso 1.00 calc .
H(16) H 0.2331 0.2386 0.9093 0.0378 Uiso 1.00 calc .
H(17) H 0.3296 0.1440 0.9501 0.0445 Uiso 1.00 calc .
H(18) H 0.5021 0.1739 1.0330 0.0416 Uiso 1.00 calc .
H(19) H 0.5830 0.2991 1.0707 0.0382 Uiso 1.00 calc .
H(20) H 0.4885 0.3948 1.0303 0.0352 Uiso 1.00 calc .
H(22) H -0.0795 0.1994 0.8307 0.0400 Uiso 1.00 calc .
H(23) H -0.1944 0.0772 0.8155 0.0554 Uiso 1.00 calc .
H(24) H -0.4219 0.0577 0.8058 0.0587 Uiso 1.00 calc .
H(25) H -0.5350 0.1570 0.8132 0.0534 Uiso 1.00 calc .
H(26) H -0.4216 0.2812 0.8281 0.0393 Uiso 1.00 calc .
H(29) H 0.5454 0.5232 0.7064 0.0303 Uiso 1.00 calc .
H(30) H 0.4266 0.6205 0.7345 0.0371 Uiso 1.00 calc .
H(31) H 0.2224 0.6157 0.6837 0.0324 Uiso 1.00 calc .
H(32) H 0.1344 0.5135 0.6007 0.0306 Uiso 1.00 calc .
H(36) H 0.2197 0.3116 0.4219 0.0298 Uiso 1.00 calc .
H(37) H 0.3852 0.2656 0.3524 0.0363 Uiso 1.00 calc .
H(38) H 0.5928 0.2749 0.4000 0.0337 Uiso 1.00 calc .
H(39) H 0.6397 0.3305 0.5187 0.0309 Uiso 1.00 calc .
H(42) H 0.4403 0.2370 0.6360 0.0365 Uiso 1.00 calc .
H(43) H 0.5323 0.1269 0.6232 0.0434 Uiso 1.00 calc .
H(44) H 0.7579 0.1337 0.6349 0.0413 Uiso 1.00 calc .
H(45) H 0.8895 0.2480 0.6611 0.0393 Uiso 1.00 calc .
H(46) H 0.8023 0.3599 0.6760 0.0334 Uiso 1.00 calc .
H(48) H 0.1561 0.2305 0.5672 0.0360 Uiso 1.00 calc .
H(49) H 0.0389 0.1153 0.5221 0.0439 Uiso 1.00 calc .
H(50) H -0.1494 0.1084 0.4514 0.0449 Uiso 1.00 calc .
H(51) H -0.2136 0.2187 0.4230 0.0432 Uiso 1.00 calc .
H(52) H -0.0982 0.3363 0.4697 0.0355 Uiso 1.00 calc .
H(54) H 0.0209 0.1696 0.3095 0.0704 Uiso 1.00 calc .
H(55) H 0.0364 0.2991 0.3114 0.0459 Uiso 1.00 calc .
H(56) H 0.2000 0.3669 0.2472 0.0392 Uiso 1.00 calc .
H(57) H 0.3482 0.3057 0.1770 0.0517 Uiso 1.00 calc .
H(58) H 0.3349 0.1762 0.1748 0.0826 Uiso 1.00 calc .
H(60) H 0.0384 0.1358 0.9982 0.2035 Uiso 1.00 calc .
H(61) H 0.0137 -0.0738 0.8866 0.2266 Uiso 1.00 calc .
H(62) H 0.5609 0.0471 1.0997 0.1056 Uiso 0.50 calc P
H(63) H 0.7418 0.0191 1.0297 0.1056 Uiso 0.50 calc P
H(64) H 0.7125 -0.0361 0.9089 0.1056 Uiso 0.50 calc P
H(65) H 0.5022 -0.0634 0.8582 0.1056 Uiso 0.50 calc P
H(66) H 0.3213 -0.0354 0.9282 0.1056 Uiso 0.50 calc P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
H H 0.000 0.000
;International Tables for Crystallography 
(1992, Vol. C, Table 6.1.1.2) 
;
Cl Cl 0.148 0.159
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
F F 0.017 0.010
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
N N 0.006 0.003
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
O O 0.011 0.006
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
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
O(1) Cl(1) O(2) 110.3(2) . . yes
O(1) Cl(1) O(3) 109.0(2) . . yes
O(1) Cl(1) O(4) 108.7(2) . . yes
O(2) Cl(1) O(3) 108.5(2) . . yes
O(2) Cl(1) O(4) 110.6(2) . . yes
O(3) Cl(1) O(4) 109.7(2) . . yes
O(5) Cl(2) O(6) 109.1(2) . . yes
O(5) Cl(2) O(7) 110.2(3) . . yes
O(5) Cl(2) O(8) 108.6(2) . . yes
O(6) Cl(2) O(7) 108.7(2) . . yes
O(6) Cl(2) O(8) 110.6(2) . . yes
O(7) Cl(2) O(8) 109.6(2) . . yes
O(9) Cl(3) O(10) 109.4(2) . . yes
O(9) Cl(3) O(11) 110.2(2) . . yes
O(9) Cl(3) O(12) 108.8(2) . . yes
O(10) Cl(3) O(11) 110.4(2) . . yes
O(10) Cl(3) O(12) 108.7(2) . . yes
O(11) Cl(3) O(12) 109.3(2) . . yes
O(13) Cl(4) O(14) 109.3(5) . . yes
O(13) Cl(4) O(15) 114.6(4) . . yes
O(13) Cl(4) O(16) 112.1(3) . . yes
O(14) Cl(4) O(15) 105.0(5) . . yes
O(14) Cl(4) O(16) 104.5(4) . . yes
O(15) Cl(4) O(16) 110.7(4) . . yes
C(1) N(1) C(15) 127.6(4) . . yes
C(8) N(2) C(21) 128.4(4) . . yes
C(27) N(3) C(41) 125.7(4) . . yes
C(34) N(4) C(47) 127.5(4) . . yes
N(1) C(1) C(2) 118.8(4) . . yes
N(1) C(1) C(14) 122.7(4) . . yes
C(2) C(1) C(14) 118.4(4) . . yes
C(1) C(2) C(3) 123.3(4) . . yes
C(1) C(2) C(7) 116.1(4) . . yes
C(3) C(2) C(7) 120.3(5) . . yes
C(2) C(3) C(4) 120.0(4) . . yes
C(3) C(4) C(5) 120.2(4) . . yes
C(4) C(5) C(6) 120.3(5) . . yes
C(5) C(6) C(7) 119.9(4) . . yes
C(2) C(7) C(6) 119.2(4) . . yes
C(2) C(7) C(8) 118.0(4) . . yes
C(6) C(7) C(8) 122.7(4) . . yes
N(2) C(8) C(7) 120.0(4) . . yes
N(2) C(8) C(9) 121.6(4) . . yes
C(7) C(8) C(9) 118.4(4) . . yes
C(8) C(9) C(10) 122.0(4) . . yes
C(8) C(9) C(14) 117.9(4) . . yes
C(10) C(9) C(14) 119.9(4) . . yes
C(9) C(10) C(11) 119.1(4) . . yes
C(10) C(11) C(12) 120.8(4) . . yes
C(11) C(12) C(13) 119.9(5) . . yes
C(12) C(13) C(14) 120.2(4) . . yes
C(1) C(14) C(9) 116.8(4) . . yes
C(1) C(14) C(13) 122.9(4) . . yes
C(9) C(14) C(13) 120.1(4) . . yes
N(1) C(15) C(16) 120.0(4) . . yes
N(1) C(15) C(20) 118.6(4) . . yes
C(16) C(15) C(20) 121.3(5) . . yes
C(15) C(16) C(17) 119.1(5) . . yes
C(16) C(17) C(18) 120.7(5) . . yes
C(17) C(18) C(19) 119.1(5) . . yes
C(18) C(19) C(20) 121.3(5) . . yes
C(15) C(20) C(19) 118.5(5) . . yes
N(2) C(21) C(22) 120.6(5) . . yes
N(2) C(21) C(26) 118.1(5) . . yes
C(22) C(21) C(26) 121.3(5) . . yes
C(21) C(22) C(23) 120.1(5) . . yes
C(22) C(23) C(24) 119.0(6) . . yes
C(23) C(24) C(25) 121.5(5) . . yes
C(24) C(25) C(26) 120.4(6) . . yes
C(21) C(26) C(25) 117.6(5) . . yes
N(3) C(27) C(28) 120.5(4) . . yes
N(3) C(27) C(40) 123.3(4) . . yes
C(28) C(27) C(40) 116.2(4) . . yes
C(27) C(28) C(29) 122.7(4) . . yes
C(27) C(28) C(33) 117.7(4) . . yes
C(29) C(28) C(33) 119.4(5) . . yes
C(28) C(29) C(30) 119.6(5) . . yes
C(29) C(30) C(31) 121.1(4) . . yes
C(30) C(31) C(32) 120.4(5) . . yes
C(31) C(32) C(33) 119.5(5) . . yes
C(28) C(33) C(32) 120.0(4) . . yes
C(28) C(33) C(34) 117.2(4) . . yes
C(32) C(33) C(34) 122.7(4) . . yes
N(4) C(34) C(33) 119.2(4) . . yes
N(4) C(34) C(35) 123.7(4) . . yes
C(33) C(34) C(35) 117.1(4) . . yes
C(34) C(35) C(36) 121.8(4) . . yes
C(34) C(35) C(40) 118.1(4) . . yes
C(36) C(35) C(40) 119.8(4) . . yes
C(35) C(36) C(37) 119.5(4) . . yes
C(36) C(37) C(38) 120.8(4) . . yes
C(37) C(38) C(39) 120.6(5) . . yes
C(38) C(39) C(40) 119.3(4) . . yes
C(27) C(40) C(35) 117.3(4) . . yes
C(27) C(40) C(39) 122.5(4) . . yes
C(35) C(40) C(39) 120.0(4) . . yes
N(3) C(41) C(42) 119.5(4) . . yes
N(3) C(41) C(46) 119.0(4) . . yes
C(42) C(41) C(46) 121.5(5) . . yes
C(41) C(42) C(43) 119.3(5) . . yes
C(42) C(43) C(44) 120.1(5) . . yes
C(43) C(44) C(45) 119.8(5) . . yes
C(44) C(45) C(46) 122.1(5) . . yes
C(41) C(46) C(45) 117.1(4) . . yes
N(4) C(47) C(48) 120.0(4) . . yes
N(4) C(47) C(52) 118.4(4) . . yes
C(48) C(47) C(52) 121.5(4) . . yes
C(47) C(48) C(49) 119.1(5) . . yes
C(48) C(49) C(50) 120.9(5) . . yes
C(49) C(50) C(51) 119.2(5) . . yes
C(50) C(51) C(52) 121.0(5) . . yes
C(47) C(52) C(51) 118.2(5) . . yes
Cl(5) C(53) C(54) 120.5(6) . . yes
Cl(5) C(53) C(58) 118.2(7) . . yes
C(54) C(53) C(58) 121.3(7) . . yes
C(53) C(54) C(55) 118.5(6) . . yes
C(54) C(55) C(56) 121.0(6) . . yes
C(55) C(56) C(57) 120.1(5) . . yes
C(56) C(57) C(58) 119.6(6) . . yes
C(53) C(58) C(57) 119.4(7) . . yes
Cl(6) C(59) C(60) 112(1) . . yes
Cl(6) C(59) C(61) 125(1) . . yes
C(60) C(59) C(61) 122(1) . . yes
C(59) C(60) C(61) 115(1) . 2_557 yes
C(59) C(61) C(60) 122(1) . 2_557 yes
C(62) C(63) C(64) 120.0(6) . . yes
C(63) C(64) C(65) 120.0(7) . . yes
C(64) C(65) C(66) 120.0(7) . . yes
C(65) C(66) C(67) 120.0(6) . . yes
Cl(7) C(67) C(62) 120.2(5) . . yes
Cl(7) C(67) C(66) 119.9(4) . . yes
C(62) C(67) C(66) 120.0(5) . . yes
O(19) C(68) O(20) 114(1) . . yes
O(19) C(68) C(69) 132(1) . . yes
O(19') C(68) C(69) 112(1) . . yes
O(19") C(68) C(69) 121(1) . . yes
O(20) C(68) C(69) 109(1) . . yes
O(20') C(68) C(69) 119.6(10) . . yes
F(1) C(69) C(68) 97(1) . . yes
F(1') C(69) C(68) 92(1) . . yes
F(2) C(69) C(68) 120(1) . . yes
F(2') C(69) C(68) 103(1) . . yes
F(3) C(69) C(68) 94(1) . . yes
F(3') C(69) C(68) 114(1) . . yes
O(17) C(71) O(18) 114(1) . . yes
O(17) C(71) C(72) 118.9(10) . . yes
O(18) C(71) C(72) 111(1) . . yes
O(18') C(71) C(72) 107(1) . . yes
F(4) C(72) F(5) 108(1) . . yes
F(4) C(72) F(6) 99(1) . . yes
F(4) C(72) C(71) 116.8(9) . . yes
F(4') C(72) F(5') 105(1) . . yes
F(4') C(72) F(6') 105(1) . . yes
F(4') C(72) C(71) 101(1) . . yes
F(5) C(72) F(6) 103(1) . . yes
F(5) C(72) C(71) 118(1) . . yes
F(5') C(72) F(6') 112(1) . . yes
F(5') C(72) C(71) 113(1) . . yes
F(6) C(72) C(71) 107(1) . . yes
F(6') C(72) C(71) 116(1) . . yes
C(1) N(1) H(1N) 119.9 . . no
C(15) N(1) H(1N) 112.0 . . no
C(8) N(2) H(2N) 114.4 . . no
C(21) N(2) H(2N) 116.8 . . no
C(27) N(3) H(3N) 116.8 . . no
C(41) N(3) H(3N) 117.0 . . no
C(34) N(4) H(4N) 122.0 . . no
C(47) N(4) H(4N) 110.5 . . no
C(2) C(3) H(3) 120.0 . . no
C(4) C(3) H(3) 120.0 . . no
C(3) C(4) H(4) 119.9 . . no
C(5) C(4) H(4) 119.9 . . no
C(4) C(5) H(5) 119.9 . . no
C(6) C(5) H(5) 119.9 . . no
C(5) C(6) H(6) 120.0 . . no
C(7) C(6) H(6) 120.0 . . no
C(9) C(10) H(10) 120.5 . . no
C(11) C(10) H(10) 120.5 . . no
C(10) C(11) H(11) 119.6 . . no
C(12) C(11) H(11) 119.6 . . no
C(11) C(12) H(12) 120.0 . . no
C(13) C(12) H(12) 120.0 . . no
C(12) C(13) H(13) 119.9 . . no
C(14) C(13) H(13) 119.9 . . no
C(15) C(16) H(16) 120.5 . . no
C(17) C(16) H(16) 120.5 . . no
C(16) C(17) H(17) 119.7 . . no
C(18) C(17) H(17) 119.7 . . no
C(17) C(18) H(18) 120.4 . . no
C(19) C(18) H(18) 120.4 . . no
C(18) C(19) H(19) 119.4 . . no
C(20) C(19) H(19) 119.4 . . no
C(15) C(20) H(20) 120.8 . . no
C(19) C(20) H(20) 120.8 . . no
C(21) C(22) H(22) 120.0 . . no
C(23) C(22) H(22) 120.0 . . no
C(22) C(23) H(23) 120.5 . . no
C(24) C(23) H(23) 120.5 . . no
C(23) C(24) H(24) 119.2 . . no
C(25) C(24) H(24) 119.2 . . no
C(24) C(25) H(25) 119.8 . . no
C(26) C(25) H(25) 119.8 . . no
C(21) C(26) H(26) 121.2 . . no
C(25) C(26) H(26) 121.2 . . no
C(28) C(29) H(29) 120.2 . . no
C(30) C(29) H(29) 120.2 . . no
C(29) C(30) H(30) 119.4 . . no
C(31) C(30) H(30) 119.5 . . no
C(30) C(31) H(31) 119.8 . . no
C(32) C(31) H(31) 119.8 . . no
C(31) C(32) H(32) 120.3 . . no
C(33) C(32) H(32) 120.3 . . no
C(35) C(36) H(36) 120.3 . . no
C(37) C(36) H(36) 120.3 . . no
C(36) C(37) H(37) 119.6 . . no
C(38) C(37) H(37) 119.6 . . no
C(37) C(38) H(38) 119.7 . . no
C(39) C(38) H(38) 119.7 . . no
C(38) C(39) H(39) 120.4 . . no
C(40) C(39) H(39) 120.4 . . no
C(41) C(42) H(42) 120.3 . . no
C(43) C(42) H(42) 120.3 . . no
C(42) C(43) H(43) 119.9 . . no
C(44) C(43) H(43) 119.9 . . no
C(43) C(44) H(44) 120.1 . . no
C(45) C(44) H(44) 120.1 . . no
C(44) C(45) H(45) 118.9 . . no
C(46) C(45) H(45) 118.9 . . no
C(41) C(46) H(46) 121.4 . . no
C(45) C(46) H(46) 121.4 . . no
C(47) C(48) H(48) 120.4 . . no
C(49) C(48) H(48) 120.4 . . no
C(48) C(49) H(49) 119.5 . . no
C(50) C(49) H(49) 119.5 . . no
C(49) C(50) H(50) 120.4 . . no
C(51) C(50) H(50) 120.4 . . no
C(50) C(51) H(51) 119.5 . . no
C(52) C(51) H(51) 119.5 . . no
C(47) C(52) H(52) 120.9 . . no
C(51) C(52) H(52) 120.9 . . no
C(53) C(54) H(54) 120.8 . . no
C(55) C(54) H(54) 120.8 . . no
C(54) C(55) H(55) 119.5 . . no
C(56) C(55) H(55) 119.5 . . no
C(55) C(56) H(56) 119.9 . . no
C(57) C(56) H(56) 119.9 . . no
C(56) C(57) H(57) 120.2 . . no
C(58) C(57) H(57) 120.2 . . no
C(53) C(58) H(58) 120.3 . . no
C(57) C(58) H(58) 120.3 . . no
C(59) C(60) H(60) 120.7 . . no
C(61) C(60) H(60) 123.5 2_557 . no
C(59) C(61) H(61) 113.8 . . no
C(60) C(61) H(61) 124.0 2_557 . no
C(63) C(62) H(62) 120.0 . . no
C(67) C(62) H(62) 120.0 . . no
C(62) C(63) H(63) 120.0 . . no
C(64) C(63) H(63) 120.0 . . no
C(63) C(64) H(64) 120.0 . . no
C(65) C(64) H(64) 120.0 . . no
C(64) C(65) H(65) 120.0 . . no
C(66) C(65) H(65) 120.0 . . no
C(65) C(66) H(66) 120.0 . . no
C(67) C(66) H(66) 120.0 . . no
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
Cl(1) O(1) 1.447(3) . yes
Cl(1) O(2) 1.427(4) . yes
Cl(1) O(3) 1.455(4) . yes
Cl(1) O(4) 1.429(4) . yes
Cl(2) O(5) 1.436(5) . yes
Cl(2) O(6) 1.446(4) . yes
Cl(2) O(7) 1.424(4) . yes
Cl(2) O(8) 1.445(4) . yes
Cl(3) O(9) 1.447(3) . yes
Cl(3) O(10) 1.438(4) . yes
Cl(3) O(11) 1.430(3) . yes
Cl(3) O(12) 1.450(4) . yes
Cl(4) O(13) 1.377(7) . yes
Cl(4) O(14) 1.436(9) . yes
Cl(4) O(15) 1.377(5) . yes
Cl(4) O(16) 1.445(5) . yes
Cl(5) C(53) 1.718(7) . yes
Cl(6) C(59) 1.58(2) . yes
Cl(7) C(67) 1.717(6) . yes
F(1) C(69) 1.40(2) . yes
F(1') C(69) 1.52(3) . yes
F(2) C(69) 1.17(2) . yes
F(2') C(69) 1.29(3) . yes
F(3) C(69) 1.43(2) . yes
F(3') C(69) 1.24(2) . yes
F(4) C(72) 1.34(2) . yes
F(4') C(72) 1.55(3) . yes
F(5) C(72) 1.32(2) . yes
F(5') C(72) 1.16(2) . yes
F(6) C(72) 1.46(2) . yes
F(6') C(72) 1.17(2) . yes
O(17) C(71) 1.16(1) . yes
O(18) C(71) 1.25(2) . yes
O(18') C(71) 1.26(2) . yes
O(19) C(68) 1.25(3) . yes
O(19') C(68) 1.47(2) . yes
O(19") C(68) 1.24(2) . yes
O(20) C(68) 1.27(2) . yes
O(20') C(68) 1.22(1) . yes
N(1) C(1) 1.308(6) . yes
N(1) C(15) 1.443(7) . yes
N(2) C(8) 1.305(6) . yes
N(2) C(21) 1.432(6) . yes
N(3) C(27) 1.291(6) . yes
N(3) C(41) 1.445(7) . yes
N(4) C(34) 1.306(6) . yes
N(4) C(47) 1.452(6) . yes
C(1) C(2) 1.472(7) . yes
C(1) C(14) 1.464(6) . yes
C(2) C(3) 1.387(6) . yes
C(2) C(7) 1.424(7) . yes
C(3) C(4) 1.384(8) . yes
C(4) C(5) 1.407(7) . yes
C(5) C(6) 1.393(7) . yes
C(6) C(7) 1.395(7) . yes
C(7) C(8) 1.469(6) . yes
C(8) C(9) 1.480(7) . yes
C(9) C(10) 1.410(7) . yes
C(9) C(14) 1.408(7) . yes
C(10) C(11) 1.407(7) . yes
C(11) C(12) 1.399(7) . yes
C(12) C(13) 1.392(7) . yes
C(13) C(14) 1.400(7) . yes
C(15) C(16) 1.378(7) . yes
C(15) C(20) 1.381(7) . yes
C(16) C(17) 1.378(8) . yes
C(17) C(18) 1.383(8) . yes
C(18) C(19) 1.377(7) . yes
C(19) C(20) 1.380(8) . yes
C(21) C(22) 1.375(8) . yes
C(21) C(26) 1.405(7) . yes
C(22) C(23) 1.374(7) . yes
C(23) C(24) 1.386(10) . yes
C(24) C(25) 1.365(10) . yes
C(25) C(26) 1.391(8) . yes
C(27) C(28) 1.474(7) . yes
C(27) C(40) 1.483(6) . yes
C(28) C(29) 1.399(6) . yes
C(28) C(33) 1.411(7) . yes
C(29) C(30) 1.378(8) . yes
C(30) C(31) 1.379(8) . yes
C(31) C(32) 1.392(6) . yes
C(32) C(33) 1.389(7) . yes
C(33) C(34) 1.475(6) . yes
C(34) C(35) 1.474(7) . yes
C(35) C(36) 1.395(6) . yes
C(35) C(40) 1.398(7) . yes
C(36) C(37) 1.379(7) . yes
C(37) C(38) 1.376(7) . yes
C(38) C(39) 1.386(6) . yes
C(39) C(40) 1.395(7) . yes
C(41) C(42) 1.375(7) . yes
C(41) C(46) 1.403(7) . yes
C(42) C(43) 1.388(8) . yes
C(43) C(44) 1.383(9) . yes
C(44) C(45) 1.360(7) . yes
C(45) C(46) 1.390(8) . yes
C(47) C(48) 1.393(8) . yes
C(47) C(52) 1.390(7) . yes
C(48) C(49) 1.365(7) . yes
C(49) C(50) 1.402(8) . yes
C(50) C(51) 1.382(9) . yes
C(51) C(52) 1.395(7) . yes
C(53) C(54) 1.37(1) . yes
C(53) C(58) 1.39(1) . yes
C(54) C(55) 1.376(9) . yes
C(55) C(56) 1.371(8) . yes
C(56) C(57) 1.379(8) . yes
C(57) C(58) 1.37(1) . yes
C(59) C(60) 1.35(2) . yes
C(59) C(61) 1.41(2) . yes
C(60) C(61) 1.39(3) 2_557 yes
C(62) C(63) 1.395(10) . yes
C(62) C(67) 1.395(7) . yes
C(63) C(64) 1.40(1) . yes
C(64) C(65) 1.39(1) . yes
C(65) C(66) 1.39(1) . yes
C(66) C(67) 1.395(8) . yes
C(68) C(69) 1.58(2) . yes
C(71) C(72) 1.47(2) . yes
N(1) H(1N) 0.948 . no
N(2) H(2N) 0.941 . no
N(3) H(3N) 0.970 . no
N(4) H(4N) 0.976 . no
C(3) H(3) 0.950 . no
C(4) H(4) 0.950 . no
C(5) H(5) 0.950 . no
C(6) H(6) 0.950 . no
C(10) H(10) 0.950 . no
C(11) H(11) 0.950 . no
C(12) H(12) 0.950 . no
C(13) H(13) 0.950 . no
C(16) H(16) 0.950 . no
C(17) H(17) 0.950 . no
C(18) H(18) 0.950 . no
C(19) H(19) 0.950 . no
C(20) H(20) 0.950 . no
C(22) H(22) 0.950 . no
C(23) H(23) 0.950 . no
C(24) H(24) 0.950 . no
C(25) H(25) 0.950 . no
C(26) H(26) 0.950 . no
C(29) H(29) 0.950 . no
C(30) H(30) 0.950 . no
C(32) H(32) 0.950 . no
C(36) H(36) 0.950 . no
C(37) H(37) 0.950 . no
C(38) H(38) 0.950 . no
C(39) H(39) 0.950 . no
C(42) H(42) 0.950 . no
C(43) H(43) 0.950 . no
C(44) H(44) 0.950 . no
C(45) H(45) 0.950 . no
C(46) H(46) 0.950 . no
C(48) H(48) 0.950 . no
C(49) H(49) 0.950 . no
C(50) H(50) 0.950 . no
C(51) H(51) 0.950 . no
C(52) H(52) 0.950 . no
C(54) H(54) 0.950 . no
C(55) H(55) 0.950 . no
C(56) H(56) 0.950 . no
C(57) H(57) 0.950 . no
C(58) H(58) 0.950 . no
C(60) H(60) 1.006 . no
C(61) H(61) 1.026 . no
C(62) H(62) 0.950 . no
C(63) H(63) 0.950 . no
C(64) H(64) 0.950 . no
C(65) H(65) 0.950 . no
C(66) H(66) 0.950 . no
