#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:28:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178392 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/14/4021431.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_4021431
loop_
_publ_author_name
'Erhong Hao'
'Frank R. Fronczek'
'M. Graça H. Vicente'
_publ_section_title
;
 Synthesis of Oxacalixarene-Locked Bisporphyrins and Higher Oligomers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1233
_journal_page_last               1236
_journal_paper_doi               10.1021/jo051964h
_journal_volume                  71
_journal_year                    2006
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C100 H60 N12 O12, 5(C H Cl3), H2 O'
_chemical_formula_sum            'C105 H67 Cl15 N12 O13'
_chemical_formula_weight         2236.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 102.191(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.122(3)
_cell_length_b                   12.103(2)
_cell_length_c                   33.724(5)
_cell_measurement_reflns_used    13363
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     10023(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55817
_diffrn_reflns_theta_full        23.6
_diffrn_reflns_theta_max         23.6
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.87
_refine_diff_density_min         -1.60
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.544
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         14806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.544
_refine_ls_R_factor_all          0.177
_refine_ls_R_factor_gt           0.135
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.359
_refine_ls_wR_factor_ref         0.378
_reflns_number_gt                10184
_reflns_number_total             14806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo051964hsi20050919_044811.cif
_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_sg_symbol_H-M      'P 21/c        '
_cod_database_code               4021431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.13073(10) 0.3608(2) 0.40310(8) 0.0577(7) Uani 1 1 d .
Cl2 Cl 0.08789(16) 0.1693(3) 0.35807(10) 0.1077(14) Uani 1 1 d .
Cl3 Cl 0.19234(14) 0.2454(3) 0.35351(11) 0.1022(12) Uani 1 1 d .
Cl4 Cl 0.06676(14) 0.2892(2) 0.16835(9) 0.0770(10) Uani 1 1 d .
Cl5 Cl 0.07345(11) 0.2178(2) 0.25065(8) 0.0608(8) Uani 1 1 d .
Cl6 Cl 0.17095(16) 0.2688(3) 0.22295(12) 0.1097(14) Uani 1 1 d .
Cl7 Cl 0.27300(13) 0.5163(3) 0.25884(10) 0.0846(10) Uani 1 1 d .
Cl8 Cl 0.2329(4) 0.597(2) 0.3240(4) 0.66(2) Uani 1 1 d .
Cl9 Cl 0.3143(3) 0.4049(7) 0.33318(19) 0.211(3) Uani 1 1 d .
Cl10 Cl 0.1936(3) -0.0359(10) 0.2937(2) 0.281(5) Uani 1 1 d .
Cl11 Cl 0.2781(3) 0.0701(6) 0.2570(3) 0.261(5) Uani 1 1 d .
Cl12 Cl 0.3028(4) -0.0290(13) 0.3397(3) 0.417(10) Uani 1 1 d .
Cl13 Cl -0.00220(19) 0.2730(4) 0.06484(16) 0.1318(17) Uani 1 1 d .
Cl14 Cl -0.0881(2) 0.1670(4) 0.09170(14) 0.1350(17) Uani 1 1 d .
Cl15 Cl -0.1279(3) 0.2543(5) 0.0179(2) 0.0773(17) Uiso 0.50 1 d P
Cl16 Cl -0.0929(4) 0.4001(8) 0.0741(3) 0.138(3) Uiso 0.50 1 d P
O1 O 0.0528(2) 0.9639(4) 0.21701(16) 0.0320(13) Uani 1 1 d .
O2 O 0.1011(2) 0.5792(4) 0.21518(17) 0.0317(13) Uani 1 1 d .
O3 O 0.0236(2) 0.5800(4) 0.07281(18) 0.0439(16) Uani 1 1 d .
O4 O 0.0055(2) 0.9765(4) 0.07104(16) 0.0333(14) Uani 1 1 d .
O5 O 0.0111(3) 1.0158(5) 0.2792(2) 0.0530(18) Uani 1 1 d .
O6 O 0.0519(3) 0.9377(6) 0.3350(2) 0.064(2) Uani 1 1 d .
O7 O 0.0815(4) 0.5515(6) 0.3298(3) 0.098(3) Uani 1 1 d .
O8 O 0.1107(6) 0.4801(7) 0.2840(3) 0.145(5) Uani 1 1 d .
O9 O -0.0599(3) 1.0468(6) 0.0027(2) 0.0552(18) Uani 1 1 d .
O10 O -0.1332(2) 0.9518(5) -0.0092(2) 0.0509(17) Uani 1 1 d .
O11 O -0.1057(3) 0.5572(5) -0.0176(2) 0.062(2) Uani 1 1 d .
O12A O -0.0322(5) 0.4855(10) 0.0051(4) 0.054(3) Uiso 0.50 1 d P
O12B O -0.0707(6) 0.4866(13) 0.0386(5) 0.078(5) Uiso 0.50 1 d P
O13 O 0.1486(9) 0.7576(15) 0.3928(7) 0.359(18) Uani 1 1 d .
N1 N 0.2883(2) 0.9586(5) 0.15731(19) 0.0258(15) Uani 1 1 d .
N2 N 0.2543(2) 1.1406(5) 0.10448(18) 0.0261(15) Uani 1 1 d .
N3 N 0.3672(2) 1.1628(5) 0.09094(19) 0.0260(15) Uani 1 1 d .
N4 N 0.3988(2) 0.9643(5) 0.13979(18) 0.0242(15) Uani 1 1 d .
N5 N 0.3128(2) 0.5093(5) 0.14108(19) 0.0266(15) Uani 1 1 d .
N6 N 0.2860(3) 0.6960(5) 0.08647(19) 0.0277(16) Uani 1 1 d .
N7 N 0.3947(3) 0.6918(5) 0.0711(2) 0.0291(16) Uani 1 1 d .
N8 N 0.4219(2) 0.5044(5) 0.12839(19) 0.0257(15) Uani 1 1 d .
N9 N 0.0390(3) 0.9429(6) 0.2981(3) 0.0422(19) Uani 1 1 d .
N10 N 0.0898(3) 0.5560(6) 0.2975(2) 0.0408(19) Uani 1 1 d .
N11 N -0.0850(3) 0.9610(6) 0.0052(2) 0.0388(18) Uani 1 1 d .
N12A N -0.0622(6) 0.5647(11) 0.0006(5) 0.030(4) Uiso 0.50 1 d P
N12B N -0.0748(6) 0.5616(12) 0.0163(5) 0.033(4) Uiso 0.50 1 d P
C1 C 0.3120(3) 0.8718(6) 0.1802(2) 0.0235(18) Uani 1 1 d .
C2 C 0.2710(3) 0.8110(6) 0.1958(2) 0.0265(19) Uani 1 1 d .
H2 H 0.2774 0.7483 0.2131 0.032 Uiso 1 1 calc R
C3 C 0.2228(3) 0.8588(6) 0.1814(2) 0.0258(18) Uani 1 1 d .
H3 H 0.1882 0.8355 0.1855 0.031 Uiso 1 1 calc R
C4 C 0.2344(3) 0.9549(6) 0.1579(2) 0.0264(18) Uani 1 1 d .
C5 C 0.1947(3) 1.0326(6) 0.1387(2) 0.0218(17) Uani 1 1 d .
C6 C 0.2056(3) 1.1199(6) 0.1159(2) 0.0284(19) Uani 1 1 d .
C7 C 0.1678(3) 1.2070(6) 0.0982(2) 0.0271(19) Uani 1 1 d .
H7 H 0.1314 1.2154 0.1015 0.033 Uiso 1 1 calc R
C8 C 0.1943(3) 1.2748(6) 0.0759(2) 0.0274(19) Uani 1 1 d .
H8 H 0.1793 1.3379 0.0609 0.033 Uiso 1 1 calc R
C9 C 0.2487(3) 1.2334(6) 0.0795(2) 0.0233(18) Uani 1 1 d .
C10 C 0.2879(3) 1.2768(6) 0.0601(2) 0.0277(19) Uani 1 1 d .
C11 C 0.3428(3) 1.2447(6) 0.0662(2) 0.0270(19) Uani 1 1 d .
C12 C 0.3808(3) 1.2887(6) 0.0441(3) 0.034(2) Uani 1 1 d .
H12 H 0.3741 1.3469 0.0247 0.041 Uiso 1 1 calc R
C13 C 0.4276(3) 1.2328(6) 0.0557(2) 0.032(2) Uani 1 1 d .
H13 H 0.4603 1.2432 0.0463 0.038 Uiso 1 1 calc R
C14 C 0.4180(3) 1.1533(6) 0.0856(2) 0.0286(19) Uani 1 1 d .
C15 C 0.4570(3) 1.0734(6) 0.1031(2) 0.0241(18) Uani 1 1 d .
C16 C 0.4478(3) 0.9875(6) 0.1296(2) 0.0270(19) Uani 1 1 d .
C17 C 0.4874(3) 0.9151(6) 0.1523(2) 0.0262(19) Uani 1 1 d .
H17 H 0.5246 0.9114 0.1504 0.031 Uiso 1 1 calc R
C18 C 0.4637(3) 0.8523(6) 0.1769(2) 0.0277(19) Uani 1 1 d .
H18 H 0.4812 0.7983 0.1956 0.033 Uiso 1 1 calc R
C19 C 0.4066(3) 0.8825(6) 0.1693(2) 0.0267(19) Uani 1 1 d .
C20 C 0.3675(3) 0.8422(6) 0.1886(2) 0.0248(18) Uani 1 1 d .
C21 C 0.3322(3) 0.4168(6) 0.1643(2) 0.0274(19) Uani 1 1 d .
C22 C 0.2871(3) 0.3622(6) 0.1755(2) 0.0282(19) Uani 1 1 d .
H22 H 0.2888 0.2962 0.1910 0.034 Uiso 1 1 calc R
C23 C 0.2413(3) 0.4211(6) 0.1602(2) 0.0270(19) Uani 1 1 d .
H23 H 0.2054 0.4036 0.1629 0.032 Uiso 1 1 calc R
C24 C 0.2574(3) 0.5151(6) 0.1392(2) 0.0256(18) Uani 1 1 d .
C25 C 0.2222(3) 0.5994(6) 0.1212(2) 0.0256(18) Uani 1 1 d .
C26 C 0.2371(3) 0.6859(6) 0.0975(2) 0.0265(19) Uani 1 1 d .
C27 C 0.2017(3) 0.7758(6) 0.0807(2) 0.033(2) Uani 1 1 d .
H27 H 0.1658 0.7882 0.0845 0.039 Uiso 1 1 calc R
C28 C 0.2292(3) 0.8399(7) 0.0584(3) 0.036(2) Uani 1 1 d .
H28 H 0.2164 0.9054 0.0440 0.043 Uiso 1 1 calc R
C29 C 0.2821(3) 0.7871(6) 0.0611(2) 0.0300(19) Uani 1 1 d .
C30 C 0.3207(3) 0.8183(6) 0.0391(2) 0.0287(19) Uani 1 1 d .
C31 C 0.3730(3) 0.7718(6) 0.0437(2) 0.0270(19) Uani 1 1 d .
C32 C 0.4122(3) 0.7990(6) 0.0197(2) 0.032(2) Uani 1 1 d .
H32 H 0.4073 0.8504 -0.0021 0.038 Uiso 1 1 calc R
C33 C 0.4576(3) 0.7374(6) 0.0339(2) 0.031(2) Uani 1 1 d .
H33 H 0.4904 0.7391 0.0241 0.037 Uiso 1 1 calc R
C34 C 0.4471(3) 0.6691(6) 0.0665(2) 0.0272(19) Uani 1 1 d .
C35 C 0.4827(3) 0.5936(6) 0.0887(2) 0.0258(18) Uani 1 1 d .
C36 C 0.4724(3) 0.5215(6) 0.1187(2) 0.0252(18) Uani 1 1 d .
C37 C 0.5113(3) 0.4526(6) 0.1448(2) 0.0258(18) Uani 1 1 d .
H37 H 0.5491 0.4485 0.1450 0.031 Uiso 1 1 calc R
C38 C 0.4852(3) 0.3949(6) 0.1688(2) 0.0300(19) Uani 1 1 d .
H38 H 0.5009 0.3432 0.1891 0.036 Uiso 1 1 calc R
C39 C 0.4283(3) 0.4267(6) 0.1578(2) 0.0292(19) Uani 1 1 d .
C40 C 0.3866(3) 0.3844(6) 0.1752(2) 0.0223(17) Uani 1 1 d .
C41 C 0.1375(3) 1.0141(6) 0.1418(2) 0.0269(19) Uani 1 1 d .
C42 C 0.1205(3) 1.0007(6) 0.1782(2) 0.0266(19) Uani 1 1 d .
H42 H 0.1461 1.0090 0.2031 0.032 Uiso 1 1 calc R
C43 C 0.0683(3) 0.9762(6) 0.1787(2) 0.0239(18) Uani 1 1 d .
C44 C 0.0287(3) 0.9678(6) 0.1436(3) 0.031(2) Uani 1 1 d .
H44 H -0.0083 0.9531 0.1442 0.037 Uiso 1 1 calc R
C45 C 0.0453(3) 0.9817(6) 0.1078(3) 0.032(2) Uani 1 1 d .
C46 C 0.0978(3) 1.0027(6) 0.1059(2) 0.0236(18) Uani 1 1 d .
H46 H 0.1077 1.0097 0.0803 0.028 Uiso 1 1 calc R
C47 C 0.0614(3) 0.8634(6) 0.2348(2) 0.0273(19) Uani 1 1 d .
C48 C 0.0576(3) 0.8501(7) 0.2756(3) 0.034(2) Uani 1 1 d .
C49 C 0.0669(3) 0.7509(7) 0.2945(3) 0.036(2) Uani 1 1 d .
H49 H 0.0629 0.7440 0.3218 0.043 Uiso 1 1 calc R
C50 C 0.0817(3) 0.6609(6) 0.2752(3) 0.033(2) Uani 1 1 d .
C51 C 0.0866(3) 0.6698(6) 0.2343(3) 0.030(2) Uani 1 1 d .
C52 C 0.0778(3) 0.7720(6) 0.2152(3) 0.0272(19) Uani 1 1 d .
H52 H 0.0832 0.7798 0.1883 0.033 Uiso 1 1 calc R
C53 C 0.1063(3) 0.5887(6) 0.1751(2) 0.0260(19) Uani 1 1 d .
C54 C 0.0611(3) 0.5860(6) 0.1439(3) 0.035(2) Uani 1 1 d .
H54 H 0.0254 0.5824 0.1491 0.043 Uiso 1 1 calc R
C55 C 0.0696(3) 0.5887(6) 0.1046(3) 0.032(2) Uani 1 1 d .
C56 C 0.1202(3) 0.5933(6) 0.0964(3) 0.031(2) Uani 1 1 d .
H56 H 0.1244 0.5934 0.0691 0.037 Uiso 1 1 calc R
C57 C 0.1666(3) 0.5978(6) 0.1282(2) 0.0252(18) Uani 1 1 d .
C58 C 0.1581(3) 0.5964(6) 0.1678(3) 0.0275(19) Uani 1 1 d .
H58 H 0.1884 0.6009 0.1900 0.033 Uiso 1 1 calc R
C59 C -0.0013(3) 0.6770(7) 0.0578(3) 0.040(2) Uani 1 1 d .
C60 C 0.0165(3) 0.7773(6) 0.0722(2) 0.0284(19) Uani 1 1 d .
H60 H 0.0480 0.7825 0.0934 0.034 Uiso 1 1 calc R
C61 C -0.0104(3) 0.8734(7) 0.0565(2) 0.033(2) Uani 1 1 d .
C62 C -0.0555(3) 0.8640(7) 0.0243(2) 0.031(2) Uani 1 1 d .
C63 C -0.0739(3) 0.7618(7) 0.0101(3) 0.039(2) Uani 1 1 d .
H63 H -0.1056 0.7562 -0.0110 0.047 Uiso 1 1 calc R
C64 C -0.0472(3) 0.6674(7) 0.0258(3) 0.043(2) Uani 1 1 d .
C65 C 0.2671(3) 1.3608(6) 0.0275(2) 0.0266(19) Uani 1 1 d .
C66 C 0.2855(4) 1.4693(7) 0.0297(2) 0.037(2) Uani 1 1 d .
H66 H 0.3121 1.4924 0.0526 0.044 Uiso 1 1 calc R
C67 C 0.2662(4) 1.5435(7) -0.0005(3) 0.045(2) Uani 1 1 d .
H67 H 0.2798 1.6170 0.0015 0.054 Uiso 1 1 calc R
C68 C 0.2269(4) 1.5122(7) -0.0339(3) 0.045(2) Uani 1 1 d .
H68 H 0.2134 1.5639 -0.0548 0.054 Uiso 1 1 calc R
C69 C 0.2075(3) 1.4045(7) -0.0367(2) 0.035(2) Uani 1 1 d .
H69 H 0.1804 1.3825 -0.0594 0.042 Uiso 1 1 calc R
C70 C 0.2275(3) 1.3291(6) -0.0064(2) 0.0289(19) Uani 1 1 d .
H70 H 0.2144 1.2553 -0.0086 0.035 Uiso 1 1 calc R
C71 C 0.5130(3) 1.0783(6) 0.0943(2) 0.0240(18) Uani 1 1 d .
C72 C 0.5440(3) 1.1745(7) 0.1031(2) 0.0283(19) Uani 1 1 d .
H72 H 0.5293 1.2376 0.1137 0.034 Uiso 1 1 calc R
C73 C 0.5970(3) 1.1770(7) 0.0961(2) 0.032(2) Uani 1 1 d .
H73 H 0.6183 1.2423 0.1018 0.039 Uiso 1 1 calc R
C74 C 0.6189(3) 1.0845(7) 0.0806(2) 0.034(2) Uani 1 1 d .
H74 H 0.6550 1.0859 0.0763 0.040 Uiso 1 1 calc R
C75 C 0.5876(4) 0.9922(7) 0.0719(3) 0.040(2) Uani 1 1 d .
H75 H 0.6020 0.9292 0.0610 0.048 Uiso 1 1 calc R
C76 C 0.5359(3) 0.9887(6) 0.0785(2) 0.031(2) Uani 1 1 d .
H76 H 0.5150 0.9232 0.0720 0.037 Uiso 1 1 calc R
C77 C 0.3855(3) 0.7634(6) 0.2234(2) 0.0263(19) Uani 1 1 d .
C78 C 0.4089(3) 0.6621(6) 0.2189(3) 0.0282(19) Uani 1 1 d .
H78 H 0.4140 0.6399 0.1929 0.034 Uiso 1 1 calc R
C79 C 0.4250(3) 0.5929(6) 0.2518(3) 0.032(2) Uani 1 1 d .
H79 H 0.4407 0.5230 0.2486 0.038 Uiso 1 1 calc R
C80 C 0.4181(3) 0.6266(7) 0.2899(3) 0.040(2) Uani 1 1 d .
H80 H 0.4297 0.5796 0.3126 0.048 Uiso 1 1 calc R
C81 C 0.3944(3) 0.7283(7) 0.2951(3) 0.034(2) Uani 1 1 d .
H81 H 0.3895 0.7509 0.3211 0.041 Uiso 1 1 calc R
C82 C 0.3783(3) 0.7950(6) 0.2618(3) 0.032(2) Uani 1 1 d .
H82 H 0.3618 0.8642 0.2650 0.038 Uiso 1 1 calc R
C83 C 0.3034(3) 0.9042(6) 0.0065(2) 0.030(2) Uani 1 1 d .
C84 C 0.3293(3) 1.0061(6) 0.0077(2) 0.033(2) Uani 1 1 d .
H84 H 0.3597 1.0219 0.0289 0.040 Uiso 1 1 calc R
C85 C 0.3112(4) 1.0841(7) -0.0218(3) 0.036(2) Uani 1 1 d .
H85 H 0.3286 1.1540 -0.0207 0.043 Uiso 1 1 calc R
C86 C 0.2676(4) 1.0602(7) -0.0529(3) 0.043(2) Uani 1 1 d .
H86 H 0.2551 1.1142 -0.0732 0.052 Uiso 1 1 calc R
C87 C 0.2419(4) 0.9598(7) -0.0551(3) 0.040(2) Uani 1 1 d .
H87 H 0.2122 0.9440 -0.0769 0.048 Uiso 1 1 calc R
C88 C 0.2594(3) 0.8825(6) -0.0255(2) 0.032(2) Uani 1 1 d .
H88 H 0.2414 0.8132 -0.0268 0.038 Uiso 1 1 calc R
C89 C 0.5395(3) 0.5887(6) 0.0804(2) 0.030(2) Uani 1 1 d .
C90 C 0.5759(3) 0.6748(6) 0.0934(3) 0.035(2) Uani 1 1 d .
H90 H 0.5657 0.7348 0.1084 0.041 Uiso 1 1 calc R
C91 C 0.6270(3) 0.6718(7) 0.0842(3) 0.046(3) Uani 1 1 d .
H91 H 0.6519 0.7302 0.0932 0.056 Uiso 1 1 calc R
C92 C 0.6429(4) 0.5848(8) 0.0621(3) 0.041(2) Uani 1 1 d .
H92 H 0.6781 0.5838 0.0559 0.050 Uiso 1 1 calc R
C93 C 0.6068(4) 0.5012(8) 0.0494(3) 0.047(2) Uani 1 1 d .
H93 H 0.6169 0.4418 0.0342 0.056 Uiso 1 1 calc R
C94 C 0.5549(4) 0.5019(7) 0.0587(3) 0.041(2) Uani 1 1 d .
H94 H 0.5304 0.4427 0.0500 0.049 Uiso 1 1 calc R
C95 C 0.3997(3) 0.2959(6) 0.2068(2) 0.0243(18) Uani 1 1 d .
C96 C 0.4237(3) 0.1957(6) 0.1993(3) 0.032(2) Uani 1 1 d .
H96 H 0.4311 0.1811 0.1733 0.039 Uiso 1 1 calc R
C97 C 0.4369(3) 0.1173(7) 0.2303(3) 0.036(2) Uani 1 1 d .
H97 H 0.4539 0.0501 0.2253 0.043 Uiso 1 1 calc R
C98 C 0.4255(3) 0.1360(7) 0.2675(3) 0.042(2) Uani 1 1 d .
H98 H 0.4343 0.0818 0.2882 0.050 Uiso 1 1 calc R
C99 C 0.4012(3) 0.2340(7) 0.2751(3) 0.034(2) Uani 1 1 d .
H99 H 0.3933 0.2470 0.3010 0.041 Uiso 1 1 calc R
C100 C 0.3887(3) 0.3117(6) 0.2456(2) 0.0278(19) Uani 1 1 d .
H100 H 0.3720 0.3786 0.2513 0.033 Uiso 1 1 calc R
C101 C 0.1264(4) 0.2873(8) 0.3585(3) 0.051(3) Uiso 1 1 d .
H101 H 0.1097 0.3351 0.3349 0.061 Uiso 1 1 calc R
C102 C 0.1021(4) 0.3024(9) 0.2197(3) 0.067(3) Uiso 1 1 d .
H102 H 0.0995 0.3808 0.2284 0.081 Uiso 1 1 calc R
C103 C 0.2724(10) 0.5295(19) 0.3077(7) 0.186(9) Uiso 1 1 d .
H103 H 0.3030 0.5840 0.3138 0.223 Uiso 1 1 calc R
C104 C 0.2631(14) -0.061(3) 0.2946(10) 0.266(14) Uiso 1 1 d .
H104 H 0.2704 -0.1356 0.2844 0.319 Uiso 1 1 calc R
C105 C -0.0740(6) 0.2711(11) 0.0605(4) 0.092(4) Uiso 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_3
C105 Cl14 O13 91.4(9) 2_545
C105 Cl16 O12B 102.2(9) .
C47 O1 C43 116.4(6) .
C51 O2 C53 119.0(6) .
C59 O3 C55 116.9(6) .
C61 O4 C45 116.8(6) .
N12A O11 N12B 32.6(9) .
N12A O12A N12B 25.6(9) .
N12A O12A O12B 68.8(11) .
N12B O12A O12B 43.3(8) .
N12A O12A O12A 113.1(14) 3_565
N12B O12A O12A 130.8(13) 3_565
O12B O12A O12A 146.8(14) 3_565
N12B O12B O12A 63.2(12) .
N12B O12B N12A 20.0(10) .
O12A O12B N12A 43.3(7) .
N12B O12B Cl16 153.8(16) .
O12A O12B Cl16 141.4(12) .
N12A O12B Cl16 168.9(12) .
C4 N1 C1 106.5(6) .
C6 N2 C9 109.4(6) .
C14 N3 C11 107.6(6) .
C16 N4 C19 109.0(6) .
C24 N5 C21 107.2(6) .
C26 N6 C29 106.9(6) .
C31 N7 C34 108.5(6) .
C39 N8 C36 107.6(6) .
O6 N9 O5 124.8(8) .
O6 N9 C48 116.0(8) .
O5 N9 C48 119.2(8) .
O7 N10 O8 120.4(8) .
O7 N10 C50 119.5(8) .
O8 N10 C50 119.5(8) .
O10 N11 O9 122.3(7) .
O10 N11 C62 118.2(7) .
O9 N11 C62 119.3(7) .
N12B N12A O11 82(2) .
N12B N12A O12A 104(2) .
O11 N12A O12A 120.5(14) .
N12B N12A C64 73(2) .
O11 N12A C64 117.8(12) .
O12A N12A C64 120.4(13) .
N12B N12A O12B 36.3(18) .
O11 N12A O12B 96.2(12) .
O12A N12A O12B 67.9(11) .
C64 N12A O12B 95.3(11) .
N12A N12B O12B 124(3) .
N12A N12B O11 65(2) .
O12B N12B O11 120.8(15) .
N12A N12B C64 81(2) .
O12B N12B C64 124.6(15) .
O11 N12B C64 114.5(13) .
N12A N12B O12A 50.5(18) .
O12B N12B O12A 73.5(12) .
O11 N12B O12A 94.6(12) .
C64 N12B O12A 105.0(11) .
N1 C1 C20 127.2(7) .
N1 C1 C2 109.7(6) .
C20 C1 C2 123.1(7) .
C3 C2 C1 107.9(7) .
C3 C2 H2 126.0 .
C1 C2 H2 126.0 .
C2 C3 C4 105.6(7) .
C2 C3 H3 127.2 .
C4 C3 H3 127.2 .
N1 C4 C5 125.2(7) .
N1 C4 C3 110.2(6) .
C5 C4 C3 124.6(7) .
C6 C5 C4 124.1(7) .
C6 C5 C41 118.0(6) .
C4 C5 C41 117.8(6) .
C5 C6 N2 126.3(7) .
C5 C6 C7 126.6(7) .
N2 C6 C7 107.1(6) .
C8 C7 C6 107.8(7) .
C8 C7 H7 126.1 .
C6 C7 H7 126.1 .
C7 C8 C9 107.9(7) .
C7 C8 H8 126.1 .
C9 C8 H8 126.0 .
N2 C9 C10 126.6(7) .
N2 C9 C8 107.7(7) .
C10 C9 C8 125.6(7) .
C9 C10 C11 126.6(7) .
C9 C10 C65 115.3(7) .
C11 C10 C65 118.0(7) .
N3 C11 C10 126.4(7) .
N3 C11 C12 109.1(7) .
C10 C11 C12 124.3(7) .
C13 C12 C11 107.4(7) .
C13 C12 H12 126.3 .
C11 C12 H12 126.3 .
C12 C13 C14 105.9(7) .
C12 C13 H13 127.0 .
C14 C13 H13 127.0 .
N3 C14 C15 127.1(7) .
N3 C14 C13 109.9(7) .
C15 C14 C13 122.8(7) .
C14 C15 C16 124.9(7) .
C14 C15 C71 119.2(6) .
C16 C15 C71 115.8(6) .
N4 C16 C17 107.6(6) .
N4 C16 C15 125.3(7) .
C17 C16 C15 127.0(7) .
C18 C17 C16 109.1(7) .
C18 C17 H17 125.4 .
C16 C17 H17 125.4 .
C17 C18 C19 107.4(7) .
C17 C18 H18 126.3 .
C19 C18 H18 126.3 .
C20 C19 N4 125.8(7) .
C20 C19 C18 127.3(7) .
N4 C19 C18 106.9(7) .
C19 C20 C1 126.1(7) .
C19 C20 C77 117.8(7) .
C1 C20 C77 116.0(7) .
N5 C21 C40 125.5(7) .
N5 C21 C22 108.5(7) .
C40 C21 C22 126.0(7) .
C23 C22 C21 108.1(7) .
C23 C22 H22 125.9 .
C21 C22 H22 125.9 .
C22 C23 C24 107.4(7) .
C22 C23 H23 126.3 .
C24 C23 H23 126.3 .
N5 C24 C25 126.4(7) .
N5 C24 C23 108.7(6) .
C25 C24 C23 124.8(7) .
C24 C25 C26 124.5(7) .
C24 C25 C57 117.1(7) .
C26 C25 C57 118.4(6) .
N6 C26 C25 125.6(7) .
N6 C26 C27 109.9(7) .
C25 C26 C27 124.5(7) .
C28 C27 C26 107.7(7) .
C28 C27 H27 126.1 .
C26 C27 H27 126.1 .
C27 C28 C29 106.1(7) .
C27 C28 H28 127.0 .
C29 C28 H28 127.0 .
N6 C29 C30 125.4(7) .
N6 C29 C28 109.2(7) .
C30 C29 C28 125.2(7) .
C29 C30 C31 125.0(7) .
C29 C30 C83 116.6(7) .
C31 C30 C83 118.3(7) .
N7 C31 C30 125.8(7) .
N7 C31 C32 108.6(7) .
C30 C31 C32 125.5(7) .
C33 C32 C31 107.3(7) .
C33 C32 H32 126.3 .
C31 C32 H32 126.3 .
C32 C33 C34 108.0(7) .
C32 C33 H33 126.0 .
C34 C33 H33 126.0 .
C35 C34 N7 126.3(7) .
C35 C34 C33 126.2(7) .
N7 C34 C33 107.5(7) .
C34 C35 C36 127.3(7) .
C34 C35 C89 116.9(7) .
C36 C35 C89 115.7(7) .
N8 C36 C35 125.4(7) .
N8 C36 C37 107.8(6) .
C35 C36 C37 126.8(7) .
C38 C37 C36 108.4(7) .
C38 C37 H37 125.8 .
C36 C37 H37 125.8 .
C37 C38 C39 106.8(7) .
C37 C38 H38 126.6 .
C39 C38 H38 126.6 .
N8 C39 C40 125.2(7) .
N8 C39 C38 109.3(7) .
C40 C39 C38 125.5(7) .
C21 C40 C39 124.5(7) .
C21 C40 C95 116.3(7) .
C39 C40 C95 119.1(6) .
C42 C41 C46 117.1(7) .
C42 C41 C5 124.4(7) .
C46 C41 C5 118.4(7) .
C43 C42 C41 121.3(8) .
C43 C42 H42 119.3 .
C41 C42 H42 119.3 .
C42 C43 C44 122.0(8) .
C42 C43 O1 119.0(7) .
C44 C43 O1 118.9(7) .
C45 C44 C43 116.8(7) .
C45 C44 H44 121.6 .
C43 C44 H44 121.6 .
C46 C45 C44 123.0(8) .
C46 C45 O4 118.6(8) .
C44 C45 O4 118.4(7) .
C45 C46 C41 119.8(8) .
C45 C46 H46 120.1 .
C41 C46 H46 120.1 .
O1 C47 C52 122.6(7) .
O1 C47 C48 119.9(7) .
C52 C47 C48 117.3(7) .
C49 C48 C47 121.3(7) .
C49 C48 N9 118.1(8) .
C47 C48 N9 120.4(8) .
C48 C49 C50 121.4(8) .
C48 C49 H49 119.3 .
C50 C49 H49 119.3 .
C49 C50 C51 119.7(7) .
C49 C50 N10 117.9(8) .
C51 C50 N10 122.4(7) .
O2 C51 C52 122.0(7) .
O2 C51 C50 119.2(7) .
C52 C51 C50 118.8(7) .
C51 C52 C47 121.4(8) .
C51 C52 H52 119.3 .
C47 C52 H52 119.3 .
C54 C53 C58 121.5(8) .
C54 C53 O2 120.7(7) .
C58 C53 O2 117.8(7) .
C53 C54 C55 117.5(8) .
C53 C54 H54 121.2 .
C55 C54 H54 121.2 .
C56 C55 C54 122.3(7) .
C56 C55 O3 120.2(8) .
C54 C55 O3 117.4(7) .
C55 C56 C57 120.5(8) .
C55 C56 H56 119.8 .
C57 C56 H56 119.8 .
C58 C57 C56 117.3(7) .
C58 C57 C25 120.0(7) .
C56 C57 C25 122.7(7) .
C53 C58 C57 120.9(7) .
C53 C58 H58 119.5 .
C57 C58 H58 119.5 .
C60 C59 O3 123.2(7) .
C60 C59 C64 120.3(8) .
O3 C59 C64 116.5(7) .
C59 C60 C61 121.3(7) .
C59 C60 H60 119.3 .
C61 C60 H60 119.3 .
O4 C61 C60 123.1(7) .
O4 C61 C62 118.6(7) .
C60 C61 C62 118.4(7) .
C63 C62 C61 120.2(7) .
C63 C62 N11 117.9(7) .
C61 C62 N11 121.9(7) .
C64 C63 C62 120.9(7) .
C64 C63 H63 119.5 .
C62 C63 H63 119.5 .
C63 C64 C59 118.8(8) .
C63 C64 N12B 118.3(9) .
C59 C64 N12B 121.0(9) .
C63 C64 N12A 115.1(9) .
C59 C64 N12A 124.5(9) .
N12B C64 N12A 26.2(7) .
C66 C65 C70 118.3(7) .
C66 C65 C10 122.5(7) .
C70 C65 C10 119.2(7) .
C67 C66 C65 121.2(8) .
C67 C66 H66 119.4 .
C65 C66 H66 119.4 .
C66 C67 C68 120.4(8) .
C66 C67 H67 119.8 .
C68 C67 H67 119.8 .
C67 C68 C69 119.4(8) .
C67 C68 H68 120.3 .
C69 C68 H68 120.3 .
C70 C69 C68 120.2(8) .
C70 C69 H69 119.9 .
C68 C69 H69 119.9 .
C69 C70 C65 120.4(7) .
C69 C70 H70 119.8 .
C65 C70 H70 119.8 .
C76 C71 C72 118.3(7) .
C76 C71 C15 121.9(7) .
C72 C71 C15 119.7(7) .
C71 C72 C73 119.3(7) .
C71 C72 H72 120.4 .
C73 C72 H72 120.4 .
C74 C73 C72 120.6(7) .
C74 C73 H73 119.7 .
C72 C73 H73 119.7 .
C75 C74 C73 119.0(7) .
C75 C74 H74 120.5 .
C73 C74 H74 120.5 .
C74 C75 C76 121.1(8) .
C74 C75 H75 119.5 .
C76 C75 H75 119.5 .
C75 C76 C71 121.7(7) .
C75 C76 H76 119.2 .
C71 C76 H76 119.2 .
C78 C77 C82 119.2(7) .
C78 C77 C20 122.6(7) .
C82 C77 C20 118.2(7) .
C77 C78 C79 120.4(8) .
C77 C78 H78 119.8 .
C79 C78 H78 119.8 .
C78 C79 C80 119.5(8) .
C78 C79 H79 120.3 .
C80 C79 H79 120.3 .
C79 C80 C81 121.1(8) .
C79 C80 H80 119.5 .
C81 C80 H80 119.5 .
C82 C81 C80 118.3(8) .
C82 C81 H81 120.8 .
C80 C81 H81 120.8 .
C81 C82 C77 121.6(8) .
C81 C82 H82 119.2 .
C77 C82 H82 119.2 .
C84 C83 C88 118.5(7) .
C84 C83 C30 121.9(7) .
C88 C83 C30 119.6(7) .
C85 C84 C83 120.4(8) .
C85 C84 H84 119.8 .
C83 C84 H84 119.8 .
C86 C85 C84 119.6(8) .
C86 C85 H85 120.2 .
C84 C85 H85 120.2 .
C87 C86 C85 121.2(8) .
C87 C86 H86 119.4 .
C85 C86 H86 119.4 .
C86 C87 C88 119.3(8) .
C86 C87 H87 120.3 .
C88 C87 H87 120.3 .
C87 C88 C83 121.0(8) .
C87 C88 H88 119.5 .
C83 C88 H88 119.5 .
C94 C89 C90 119.8(8) .
C94 C89 C35 120.6(7) .
C90 C89 C35 119.6(7) .
C91 C90 C89 119.2(8) .
C91 C90 H90 120.4 .
C89 C90 H90 120.4 .
C90 C91 C92 121.6(8) .
C90 C91 H91 119.2 .
C92 C91 H91 119.2 .
C93 C92 C91 118.6(8) .
C93 C92 H92 120.7 .
C91 C92 H92 120.7 .
C92 C93 C94 121.0(8) .
C92 C93 H93 119.5 .
C94 C93 H93 119.5 .
C89 C94 C93 119.9(8) .
C89 C94 H94 120.0 .
C93 C94 H94 120.0 .
C96 C95 C100 117.5(7) .
C96 C95 C40 121.9(7) .
C100 C95 C40 120.6(7) .
C97 C96 C95 119.7(8) .
C97 C96 H96 120.2 .
C95 C96 H96 120.1 .
C98 C97 C96 120.8(8) .
C98 C97 H97 119.6 .
C96 C97 H97 119.6 .
C97 C98 C99 120.0(8) .
C97 C98 H98 120.0 .
C99 C98 H98 120.0 .
C100 C99 C98 120.2(8) .
C100 C99 H99 119.9 .
C98 C99 H99 119.9 .
C99 C100 C95 121.8(8) .
C99 C100 H100 119.1 .
C95 C100 H100 119.1 .
Cl2 C101 Cl1 111.4(6) .
Cl2 C101 Cl3 107.2(5) .
Cl1 C101 Cl3 109.9(5) .
Cl2 C101 H101 109.4 .
Cl1 C101 H101 109.4 .
Cl3 C101 H101 109.4 .
Cl5 C102 Cl6 110.8(6) .
Cl5 C102 Cl4 110.5(6) .
Cl6 C102 Cl4 108.8(6) .
Cl5 C102 H102 108.9 .
Cl6 C102 H102 108.9 .
Cl4 C102 H102 108.9 .
Cl8 C103 Cl7 124.7(17) .
Cl8 C103 Cl9 127.8(19) .
Cl7 C103 Cl9 104.4(13) .
Cl8 C103 H103 95.8 .
Cl7 C103 H103 95.8 .
Cl9 C103 H103 95.9 .
Cl12 C104 Cl10 112(2) .
Cl12 C104 Cl11 103.0(18) .
Cl10 C104 Cl11 99.4(16) .
Cl12 C104 H104 113.8 .
Cl10 C104 H104 113.7 .
Cl11 C104 H104 113.7 .
Cl16 C105 Cl14 113.3(9) .
Cl16 C105 Cl15 96.6(8) .
Cl14 C105 Cl15 101.0(7) .
Cl16 C105 Cl13 107.4(8) .
Cl14 C105 Cl13 107.1(8) .
Cl15 C105 Cl13 131.2(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C101 1.731(10) .
Cl2 C101 1.724(10) .
Cl3 C101 1.774(10) .
Cl4 C102 1.777(11) .
Cl5 C102 1.725(11) .
Cl6 C102 1.758(11) .
Cl7 C103 1.66(2) .
Cl8 C103 1.48(3) .
Cl9 C103 1.93(2) .
Cl10 C104 1.76(3) .
Cl11 C104 2.11(3) .
Cl12 C104 1.68(3) .
Cl13 C105 1.779(15) .
Cl14 C105 1.726(15) .
Cl14 O13 2.03(3) 2_545
Cl15 C105 1.764(15) .
Cl16 C105 1.721(16) .
Cl16 O12B 1.769(19) .
O1 C47 1.353(9) .
O1 C43 1.431(9) .
O2 C51 1.360(9) .
O2 C53 1.389(9) .
O3 C59 1.375(10) .
O3 C55 1.405(9) .
O4 C61 1.368(9) .
O4 C45 1.420(9) .
O5 N9 1.218(9) .
O6 N9 1.219(9) .
O7 N10 1.152(9) .
O8 N10 1.196(11) .
O9 N11 1.228(9) .
O10 N11 1.210(8) .
O11 N12A 1.136(15) .
O11 N12B 1.240(16) .
O12A N12A 1.208(17) .
O12A N12B 1.52(2) .
O12A O12B 1.63(2) .
O12A O12A 1.76(3) 3_565
O12B N12B 1.168(19) .
O12B N12A 1.64(2) .
O13 Cl14 2.03(3) 2
N1 C4 1.360(9) .
N1 C1 1.364(9) .
N2 C6 1.380(10) .
N2 C9 1.392(9) .
N3 C14 1.332(9) .
N3 C11 1.356(9) .
N4 C16 1.377(9) .
N4 C19 1.389(9) .
N5 C24 1.382(10) .
N5 C21 1.394(9) .
N6 C26 1.362(10) .
N6 C29 1.386(10) .
N7 C31 1.370(9) .
N7 C34 1.387(10) .
N8 C39 1.353(10) .
N8 C36 1.392(9) .
N9 C48 1.485(11) .
N10 C50 1.468(10) .
N11 C62 1.463(10) .
N12A N12B 0.675(18) .
N12A C64 1.510(17) .
N12B C64 1.459(16) .
C1 C20 1.409(10) .
C1 C2 1.451(10) .
C2 C3 1.339(10) .
C2 H2 0.9500 .
C3 C4 1.471(10) .
C3 H3 0.9500 .
C4 C5 1.423(10) .
C5 C6 1.370(10) .
C5 C41 1.478(10) .
C6 C7 1.459(10) .
C7 C8 1.375(11) .
C7 H7 0.9500 .
C8 C9 1.437(10) .
C8 H8 0.9500 .
C9 C10 1.394(11) .
C10 C11 1.405(11) .
C10 C65 1.509(10) .
C11 C12 1.433(11) .
C12 C13 1.341(11) .
C12 H12 0.9500 .
C13 C14 1.451(11) .
C13 H13 0.9500 .
C14 C15 1.413(10) .
C15 C16 1.422(10) .
C15 C71 1.497(10) .
C16 C17 1.420(10) .
C17 C18 1.354(11) .
C17 H17 0.9500 .
C18 C19 1.450(10) .
C18 H18 0.9500 .
C19 C20 1.375(11) .
C20 C77 1.507(10) .
C21 C40 1.394(10) .
C21 C22 1.430(11) .
C22 C23 1.359(10) .
C22 H22 0.9500 .
C23 C24 1.442(10) .
C23 H23 0.9500 .
C24 C25 1.402(10) .
C25 C26 1.414(11) .
C25 C57 1.466(10) .
C26 C27 1.442(10) .
C27 C28 1.365(11) .
C27 H27 0.9500 .
C28 C29 1.462(11) .
C28 H28 0.9500 .
C29 C30 1.391(11) .
C30 C31 1.405(11) .
C30 C83 1.509(11) .
C31 C32 1.440(11) .
C32 C33 1.362(11) .
C32 H32 0.9500 .
C33 C34 1.443(11) .
C33 H33 0.9500 .
C34 C35 1.383(10) .
C35 C36 1.399(10) .
C35 C89 1.512(11) .
C36 C37 1.436(10) .
C37 C38 1.341(11) .
C37 H37 0.9500 .
C38 C39 1.449(11) .
C38 H38 0.9500 .
C39 C40 1.401(11) .
C40 C95 1.499(10) .
C41 C42 1.390(11) .
C41 C46 1.405(10) .
C42 C43 1.349(10) .
C42 H42 0.9500 .
C43 C44 1.381(11) .
C44 C45 1.368(11) .
C44 H44 0.9500 .
C45 C46 1.360(11) .
C46 H46 0.9500 .
C47 C52 1.395(11) .
C47 C48 1.409(11) .
C48 C49 1.356(11) .
C49 C50 1.361(11) .
C49 H49 0.9500 .
C50 C51 1.414(12) .
C51 C52 1.390(10) .
C52 H52 0.9500 .
C53 C54 1.375(11) .
C53 C58 1.378(10) .
C54 C55 1.388(12) .
C54 H54 0.9500 .
C55 C56 1.358(11) .
C56 C57 1.408(10) .
C56 H56 0.9500 .
C57 C58 1.396(11) .
C58 H58 0.9500 .
C59 C60 1.348(11) .
C59 C64 1.409(11) .
C60 C61 1.392(11) .
C60 H60 0.9500 .
C61 C62 1.400(11) .
C62 C63 1.372(11) .
C63 C64 1.373(11) .
C63 H63 0.9500 .
C65 C66 1.389(11) .
C65 C70 1.401(10) .
C66 C67 1.368(11) .
C66 H66 0.9500 .
C67 C68 1.385(12) .
C67 H67 0.9500 .
C68 C69 1.388(12) .
C68 H68 0.9500 .
C69 C70 1.382(11) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C76 1.387(11) .
C71 C72 1.399(11) .
C72 C73 1.402(11) .
C72 H72 0.9500 .
C73 C74 1.395(11) .
C73 H73 0.9500 .
C74 C75 1.362(11) .
C74 H74 0.9500 .
C75 C76 1.364(12) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.382(10) .
C77 C82 1.399(11) .
C78 C79 1.382(11) .
C78 H78 0.9500 .
C79 C80 1.391(12) .
C79 H79 0.9500 .
C80 C81 1.396(12) .
C80 H80 0.9500 .
C81 C82 1.372(11) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.391(11) .
C83 C88 1.397(11) .
C84 C85 1.378(11) .
C84 H84 0.9500 .
C85 C86 1.378(12) .
C85 H85 0.9500 .
C86 C87 1.370(12) .
C86 H86 0.9500 .
C87 C88 1.371(11) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C94 1.383(11) .
C89 C90 1.394(11) .
C90 C91 1.385(11) .
C90 H90 0.9500 .
C91 C92 1.396(12) .
C91 H91 0.9500 .
C92 C93 1.366(12) .
C92 H92 0.9500 .
C93 C94 1.402(12) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C96 1.401(10) .
C95 C100 1.406(11) .
C96 C97 1.398(11) .
C96 H96 0.9500 .
C97 C98 1.362(12) .
C97 H97 0.9500 .
C98 C99 1.382(12) .
C98 H98 0.9500 .
C99 C100 1.356(11) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 H101 1.0000 .
C102 H102 1.0000 .
C103 H103 1.0000 .
C104 H104 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N12A O12A O12B N12B -3.1(14) .
O12A O12A O12B N12B 97(3) 3_565
N12B O12A O12B N12A 3.1(14) .
O12A O12A O12B N12A 100(3) 3_565
N12A O12A O12B Cl16 164.6(19) .
N12B O12A O12B Cl16 168(2) .
O12A O12A O12B Cl16 -95(3) 3_565
C105 Cl16 O12B N12B 141(3) .
C105 Cl16 O12B O12A -13(2) .
C105 Cl16 O12B N12A 95(7) .
N12B O11 N12A O12A 102(3) .
N12B O11 N12A C64 -66(2) .
N12B O11 N12A O12B 33.6(17) .
O12B O12A N12A N12B 5(2) .
O12A O12A N12A N12B -139(2) 3_565
N12B O12A N12A O11 -89(3) .
O12B O12A N12A O11 -84.0(17) .
O12A O12A N12A O11 131.9(17) 3_565
N12B O12A N12A C64 78(3) .
O12B O12A N12A C64 82.9(15) .
O12A O12A N12A C64 -61(2) 3_565
N12B O12A N12A O12B -5(2) .
O12A O12A N12A O12B -144.1(15) 3_565
O12A O12B N12A N12B -172(4) .
Cl16 O12B N12A N12B 68(7) .
N12B O12B N12A O11 -68(3) .
O12A O12B N12A O11 120.5(14) .
Cl16 O12B N12A O11 0(7) .
N12B O12B N12A O12A 172(4) .
Cl16 O12B N12A O12A -120(7) .
N12B O12B N12A C64 51(3) .
O12A O12B N12A C64 -120.8(13) .
Cl16 O12B N12A C64 119(6) .
O11 N12A N12B O12B 112(2) .
O12A N12A N12B O12B -8(3) .
C64 N12A N12B O12B -126(3) .
O12A N12A N12B O11 -119.6(16) .
C64 N12A N12B O11 122.4(8) .
O12B N12A N12B O11 -112(2) .
O11 N12A N12B C64 -122.4(8) .
O12A N12A N12B C64 118.0(14) .
O12B N12A N12B C64 126(3) .
O11 N12A N12B O12A 119.6(16) .
C64 N12A N12B O12A -118.0(14) .
O12B N12A N12B O12A 8(3) .
O12A O12B N12B N12A 6(3) .
Cl16 O12B N12B N12A -156(3) .
O12A O12B N12B O11 85.4(17) .
N12A O12B N12B O11 79(3) .
Cl16 O12B N12B O11 -77(4) .
O12A O12B N12B C64 -97.1(17) .
N12A O12B N12B C64 -103(4) .
Cl16 O12B N12B C64 100(3) .
N12A O12B N12B O12A -6(3) .
Cl16 O12B N12B O12A -162(3) .
N12A O11 N12B O12B -116(3) .
N12A O11 N12B C64 66(2) .
N12A O11 N12B O12A -42.3(17) .
O12B O12A N12B N12A -173(3) .
O12A O12A N12B N12A 53(3) 3_565
N12A O12A N12B O12B 173(3) .
O12A O12A N12B O12B -134.1(19) 3_565
N12A O12A N12B O11 52(2) .
O12B O12A N12B O11 -120.8(15) .
O12A O12A N12B O11 105.0(17) 3_565
N12A O12A N12B C64 -65(2) .
O12B O12A N12B C64 122.2(16) .
O12A O12A N12B C64 -12(2) 3_565
C4 N1 C1 C20 -179.7(7) .
C4 N1 C1 C2 0.2(8) .
N1 C1 C2 C3 1.8(9) .
C20 C1 C2 C3 -178.4(7) .
C1 C2 C3 C4 -2.7(8) .
C1 N1 C4 C5 178.1(7) .
C1 N1 C4 C3 -1.9(8) .
C2 C3 C4 N1 3.0(9) .
C2 C3 C4 C5 -177.0(7) .
N1 C4 C5 C6 2.1(12) .
C3 C4 C5 C6 -177.9(7) .
N1 C4 C5 C41 178.7(7) .
C3 C4 C5 C41 -1.3(11) .
C4 C5 C6 N2 6.9(13) .
C41 C5 C6 N2 -169.7(7) .
C4 C5 C6 C7 -174.7(7) .
C41 C5 C6 C7 8.7(12) .
C9 N2 C6 C5 176.6(7) .
C9 N2 C6 C7 -2.1(8) .
C5 C6 C7 C8 -176.9(8) .
N2 C6 C7 C8 1.7(8) .
C6 C7 C8 C9 -0.8(8) .
C6 N2 C9 C10 -176.2(7) .
C6 N2 C9 C8 1.6(8) .
C7 C8 C9 N2 -0.5(8) .
C7 C8 C9 C10 177.4(7) .
N2 C9 C10 C11 -9.2(12) .
C8 C9 C10 C11 173.3(8) .
N2 C9 C10 C65 166.3(7) .
C8 C9 C10 C65 -11.2(11) .
C14 N3 C11 C10 175.3(8) .
C14 N3 C11 C12 0.1(8) .
C9 C10 C11 N3 2.6(13) .
C65 C10 C11 N3 -172.8(7) .
C9 C10 C11 C12 177.1(7) .
C65 C10 C11 C12 1.7(11) .
N3 C11 C12 C13 0.1(9) .
C10 C11 C12 C13 -175.2(7) .
C11 C12 C13 C14 -0.2(9) .
C11 N3 C14 C15 -175.2(8) .
C11 N3 C14 C13 -0.2(8) .
C12 C13 C14 N3 0.3(9) .
C12 C13 C14 C15 175.5(7) .
N3 C14 C15 C16 0.5(13) .
C13 C14 C15 C16 -173.9(7) .
N3 C14 C15 C71 -178.2(7) .
C13 C14 C15 C71 7.4(11) .
C19 N4 C16 C17 2.2(8) .
C19 N4 C16 C15 -174.1(7) .
C14 C15 C16 N4 5.1(12) .
C71 C15 C16 N4 -176.1(7) .
C14 C15 C16 C17 -170.6(8) .
C71 C15 C16 C17 8.2(11) .
N4 C16 C17 C18 -2.3(9) .
C15 C16 C17 C18 173.9(7) .
C16 C17 C18 C19 1.5(9) .
C16 N4 C19 C20 176.2(7) .
C16 N4 C19 C18 -1.4(8) .
C17 C18 C19 C20 -177.6(7) .
C17 C18 C19 N4 -0.1(8) .
N4 C19 C20 C1 4.0(12) .
C18 C19 C20 C1 -179.0(7) .
N4 C19 C20 C77 -172.6(7) .
C18 C19 C20 C77 4.4(12) .
N1 C1 C20 C19 -12.9(13) .
C2 C1 C20 C19 167.3(7) .
N1 C1 C20 C77 163.7(7) .
C2 C1 C20 C77 -16.0(11) .
C24 N5 C21 C40 -176.8(7) .
C24 N5 C21 C22 2.5(8) .
N5 C21 C22 C23 -1.3(9) .
C40 C21 C22 C23 178.0(7) .
C21 C22 C23 C24 -0.4(9) .
C21 N5 C24 C25 175.4(7) .
C21 N5 C24 C23 -2.7(8) .
C22 C23 C24 N5 2.0(9) .
C22 C23 C24 C25 -176.2(7) .
N5 C24 C25 C26 8.1(12) .
C23 C24 C25 C26 -174.0(7) .
N5 C24 C25 C57 -170.7(7) .
C23 C24 C25 C57 7.2(11) .
C29 N6 C26 C25 175.6(7) .
C29 N6 C26 C27 -3.2(8) .
C24 C25 C26 N6 4.8(12) .
C57 C25 C26 N6 -176.4(7) .
C24 C25 C26 C27 -176.6(7) .
C57 C25 C26 C27 2.2(11) .
N6 C26 C27 C28 1.5(9) .
C25 C26 C27 C28 -177.3(7) .
C26 C27 C28 C29 0.8(9) .
C26 N6 C29 C30 -171.6(7) .
C26 N6 C29 C28 3.6(9) .
C27 C28 C29 N6 -2.8(9) .
C27 C28 C29 C30 172.5(8) .
N6 C29 C30 C31 -9.6(13) .
C28 C29 C30 C31 175.8(8) .
N6 C29 C30 C83 166.9(7) .
C28 C29 C30 C83 -7.7(12) .
C34 N7 C31 C30 -179.1(7) .
C34 N7 C31 C32 1.9(8) .
C29 C30 C31 N7 -2.3(13) .
C83 C30 C31 N7 -178.7(7) .
C29 C30 C31 C32 176.4(7) .
C83 C30 C31 C32 0.0(11) .
N7 C31 C32 C33 -1.9(9) .
C30 C31 C32 C33 179.2(7) .
C31 C32 C33 C34 1.1(9) .
C31 N7 C34 C35 179.6(7) .
C31 N7 C34 C33 -1.2(8) .
C32 C33 C34 C35 179.2(8) .
C32 C33 C34 N7 0.0(9) .
N7 C34 C35 C36 3.4(13) .
C33 C34 C35 C36 -175.6(7) .
N7 C34 C35 C89 -175.7(7) .
C33 C34 C35 C89 5.3(12) .
C39 N8 C36 C35 178.1(7) .
C39 N8 C36 C37 -2.0(8) .
C34 C35 C36 N8 7.6(13) .
C89 C35 C36 N8 -173.4(7) .
C34 C35 C36 C37 -172.3(8) .
C89 C35 C36 C37 6.8(11) .
N8 C36 C37 C38 0.9(8) .
C35 C36 C37 C38 -179.2(7) .
C36 C37 C38 C39 0.4(8) .
C36 N8 C39 C40 -178.3(7) .
C36 N8 C39 C38 2.2(8) .
C37 C38 C39 N8 -1.6(9) .
C37 C38 C39 C40 178.8(7) .
N5 C21 C40 C39 -13.3(12) .
C22 C21 C40 C39 167.6(8) .
N5 C21 C40 C95 168.4(7) .
C22 C21 C40 C95 -10.8(11) .
N8 C39 C40 C21 0.0(12) .
C38 C39 C40 C21 179.5(7) .
N8 C39 C40 C95 178.3(7) .
C38 C39 C40 C95 -2.2(12) .
C6 C5 C41 C42 -128.8(8) .
C4 C5 C41 C42 54.5(10) .
C6 C5 C41 C46 55.1(9) .
C4 C5 C41 C46 -121.6(8) .
C46 C41 C42 C43 1.0(10) .
C5 C41 C42 C43 -175.2(7) .
C41 C42 C43 C44 -2.8(11) .
C41 C42 C43 O1 -179.7(6) .
C47 O1 C43 C42 -84.5(8) .
C47 O1 C43 C44 98.6(8) .
C42 C43 C44 C45 2.2(11) .
O1 C43 C44 C45 179.1(6) .
C43 C44 C45 C46 0.1(11) .
C43 C44 C45 O4 -178.4(6) .
C61 O4 C45 C46 101.0(8) .
C61 O4 C45 C44 -80.4(9) .
C44 C45 C46 C41 -1.8(11) .
O4 C45 C46 C41 176.7(6) .
C42 C41 C46 C45 1.3(10) .
C5 C41 C46 C45 177.7(6) .
C43 O1 C47 C52 -7.7(10) .
C43 O1 C47 C48 167.4(7) .
O1 C47 C48 C49 -178.8(7) .
C52 C47 C48 C49 -3.4(11) .
O1 C47 C48 N9 6.1(11) .
C52 C47 C48 N9 -178.5(7) .
O6 N9 C48 C49 25.9(11) .
O5 N9 C48 C49 -151.9(8) .
O6 N9 C48 C47 -158.8(8) .
O5 N9 C48 C47 23.4(11) .
C47 C48 C49 C50 2.0(13) .
N9 C48 C49 C50 177.2(7) .
C48 C49 C50 C51 -1.4(12) .
C48 C49 C50 N10 -178.7(7) .
O7 N10 C50 C49 2.9(13) .
O8 N10 C50 C49 -168.7(10) .
O7 N10 C50 C51 -174.3(9) .
O8 N10 C50 C51 14.1(14) .
C53 O2 C51 C52 -1.4(10) .
C53 O2 C51 C50 -179.4(7) .
C49 C50 C51 O2 -179.6(7) .
N10 C50 C51 O2 -2.4(11) .
C49 C50 C51 C52 2.3(11) .
N10 C50 C51 C52 179.5(7) .
O2 C51 C52 C47 178.1(7) .
C50 C51 C52 C47 -3.9(11) .
O1 C47 C52 C51 179.7(7) .
C48 C47 C52 C51 4.4(11) .
C51 O2 C53 C54 -80.3(9) .
C51 O2 C53 C58 102.1(8) .
C58 C53 C54 C55 1.5(11) .
O2 C53 C54 C55 -176.0(6) .
C53 C54 C55 C56 0.4(12) .
C53 C54 C55 O3 176.6(6) .
C59 O3 C55 C56 -92.6(9) .
C59 O3 C55 C54 91.0(9) .
C54 C55 C56 C57 -1.4(12) .
O3 C55 C56 C57 -177.5(6) .
C55 C56 C57 C58 0.5(11) .
C55 C56 C57 C25 178.1(7) .
C24 C25 C57 C58 55.2(10) .
C26 C25 C57 C58 -123.7(8) .
C24 C25 C57 C56 -122.4(8) .
C26 C25 C57 C56 58.7(10) .
C54 C53 C58 C57 -2.4(11) .
O2 C53 C58 C57 175.2(6) .
C56 C57 C58 C53 1.4(11) .
C25 C57 C58 C53 -176.3(7) .
C55 O3 C59 C60 0.0(12) .
C55 O3 C59 C64 179.7(8) .
O3 C59 C60 C61 -179.1(8) .
C64 C59 C60 C61 1.2(13) .
C45 O4 C61 C60 -10.6(11) .
C45 O4 C61 C62 169.6(7) .
C59 C60 C61 O4 178.1(8) .
C59 C60 C61 C62 -2.1(12) .
O4 C61 C62 C63 -177.4(8) .
C60 C61 C62 C63 2.9(12) .
O4 C61 C62 N11 1.7(11) .
C60 C61 C62 N11 -178.0(7) .
O10 N11 C62 C63 29.2(11) .
O9 N11 C62 C63 -147.4(8) .
O10 N11 C62 C61 -149.9(8) .
O9 N11 C62 C61 33.5(12) .
C61 C62 C63 C64 -2.8(13) .
N11 C62 C63 C64 178.1(8) .
C62 C63 C64 C59 1.8(14) .
C62 C63 C64 N12B 166.4(11) .
C62 C63 C64 N12A -164.5(10) .
C60 C59 C64 C63 -1.0(14) .
O3 C59 C64 C63 179.3(8) .
C60 C59 C64 N12B -165.1(11) .
O3 C59 C64 N12B 15.1(15) .
C60 C59 C64 N12A 163.8(11) .
O3 C59 C64 N12A -15.9(15) .
N12A N12B C64 C63 90(2) .
O12B N12B C64 C63 -145.3(17) .
O11 N12B C64 C63 32.3(18) .
O12A N12B C64 C63 134.6(11) .
N12A N12B C64 C59 -106(2) .
O12B N12B C64 C59 19(2) .
O11 N12B C64 C59 -163.5(11) .
O12A N12B C64 C59 -61.1(16) .
O12B N12B C64 N12A 125(3) .
O11 N12B C64 N12A -57(2) .
O12A N12B C64 N12A 44.9(18) .
N12B N12A C64 C63 -104(2) .
O11 N12A C64 C63 -32.6(19) .
O12A N12A C64 C63 160.1(14) .
O12B N12A C64 C63 -132.4(10) .
N12B N12A C64 C59 91(2) .
O11 N12A C64 C59 162.0(12) .
O12A N12A C64 C59 -5(2) .
O12B N12A C64 C59 62.2(14) .
O11 N12A C64 N12B 71(2) .
O12A N12A C64 N12B -96(3) .
O12B N12A C64 N12B -28.8(18) .
C9 C10 C65 C66 118.3(8) .
C11 C10 C65 C66 -65.8(10) .
C9 C10 C65 C70 -61.4(10) .
C11 C10 C65 C70 114.5(8) .
C70 C65 C66 C67 -0.7(13) .
C10 C65 C66 C67 179.6(8) .
C65 C66 C67 C68 0.9(14) .
C66 C67 C68 C69 -0.3(14) .
C67 C68 C69 C70 -0.5(13) .
C68 C69 C70 C65 0.7(12) .
C66 C65 C70 C69 -0.1(12) .
C10 C65 C70 C69 179.6(8) .
C14 C15 C71 C76 -124.8(8) .
C16 C15 C71 C76 56.3(10) .
C14 C15 C71 C72 56.6(10) .
C16 C15 C71 C72 -122.3(8) .
C76 C71 C72 C73 -0.7(11) .
C15 C71 C72 C73 177.9(7) .
C71 C72 C73 C74 -0.3(11) .
C72 C73 C74 C75 1.1(12) .
C73 C74 C75 C76 -0.9(13) .
C74 C75 C76 C71 -0.2(13) .
C72 C71 C76 C75 1.0(12) .
C15 C71 C76 C75 -177.6(8) .
C19 C20 C77 C78 -61.8(10) .
C1 C20 C77 C78 121.3(8) .
C19 C20 C77 C82 117.9(8) .
C1 C20 C77 C82 -59.0(9) .
C82 C77 C78 C79 -0.1(11) .
C20 C77 C78 C79 179.6(7) .
C77 C78 C79 C80 -0.8(11) .
C78 C79 C80 C81 1.0(12) .
C79 C80 C81 C82 -0.4(12) .
C80 C81 C82 C77 -0.5(11) .
C78 C77 C82 C81 0.7(11) .
C20 C77 C82 C81 -179.0(7) .
C29 C30 C83 C84 118.6(8) .
C31 C30 C83 C84 -64.7(10) .
C29 C30 C83 C88 -60.1(10) .
C31 C30 C83 C88 116.6(8) .
C88 C83 C84 C85 1.1(12) .
C30 C83 C84 C85 -177.6(7) .
C83 C84 C85 C86 -0.9(12) .
C84 C85 C86 C87 -0.1(13) .
C85 C86 C87 C88 0.9(13) .
C86 C87 C88 C83 -0.7(12) .
C84 C83 C88 C87 -0.3(12) .
C30 C83 C88 C87 178.5(8) .
C34 C35 C89 C94 -105.5(9) .
C36 C35 C89 C94 75.3(10) .
C34 C35 C89 C90 71.8(10) .
C36 C35 C89 C90 -107.4(8) .
C94 C89 C90 C91 -0.1(12) .
C35 C89 C90 C91 -177.4(7) .
C89 C90 C91 C92 0.4(13) .
C90 C91 C92 C93 -0.2(14) .
C91 C92 C93 C94 -0.4(14) .
C90 C89 C94 C93 -0.5(13) .
C35 C89 C94 C93 176.7(8) .
C92 C93 C94 C89 0.8(14) .
C21 C40 C95 C96 121.6(8) .
C39 C40 C95 C96 -56.9(10) .
C21 C40 C95 C100 -59.2(9) .
C39 C40 C95 C100 122.3(8) .
C100 C95 C96 C97 -1.4(10) .
C40 C95 C96 C97 177.8(7) .
C95 C96 C97 C98 1.4(12) .
C96 C97 C98 C99 -0.6(13) .
C97 C98 C99 C100 -0.1(12) .
C98 C99 C100 C95 0.0(12) .
C96 C95 C100 C99 0.7(11) .
C40 C95 C100 C99 -178.5(7) .
O12B Cl16 C105 Cl14 177.4(9) .
O12B Cl16 C105 Cl15 -77.5(9) .
O12B Cl16 C105 Cl13 59.4(10) .
O13 Cl14 C105 Cl16 25.1(9) 2_545
O13 Cl14 C105 Cl15 -77.1(8) 2_545
O13 Cl14 C105 Cl13 143.3(8) 2_545
