# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jpe-01-883
_database_code_depnum_ccdc_archive 'CCDC 1401582'

_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_publcif_datablock.id            {1578dff2-f2ee-41c0-a589-dbc4dd407c24}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Cl N O'
_chemical_formula_sum            'C16 H12 Cl N O'
_chemical_formula_weight         269.72
_chemical_absolute_configuration rmad

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3918(9)
_cell_length_b                   13.5329(15)
_cell_length_c                   51.624(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6561.3(11)
_cell_formula_units_Z            20
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    184
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76028
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11343
_reflns_number_gt                10649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+2.4328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         11343
_refine_ls_number_parameters     872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.10701(6) -0.17518(4) 0.753411(11) 0.02754(13) Uani 1 1 d . . .
O1 O 0.62112(15) 0.34547(10) 0.79335(3) 0.0192(3) Uani 1 1 d . . .
N1 N 0.48702(19) 0.24506(13) 0.76830(3) 0.0177(4) Uani 1 1 d . . .
H1 H 0.541(2) 0.2002(16) 0.7730(4) 0.021 Uiso 1 1 d . . .
C1 C 0.2916(2) 0.31314(15) 0.74065(4) 0.0179(5) Uani 1 1 d . . .
H1A H 0.1923 0.2964 0.7352 0.021 Uiso 1 1 calc R . .
C2 C 0.4076(2) 0.27633(15) 0.72280(4) 0.0209(5) Uani 1 1 d . . .
H2A H 0.3783 0.2410 0.7069 0.025 Uiso 1 1 calc R . .
H2B H 0.4941 0.3175 0.7209 0.025 Uiso 1 1 calc R . .
C3 C 0.3838(2) 0.22538(14) 0.74838(4) 0.0163(4) Uani 1 1 d . . .
C4 C 0.5181(2) 0.33414(15) 0.77857(4) 0.0169(4) Uani 1 1 d . . .
C5 C 0.4196(2) 0.41713(15) 0.77292(4) 0.0170(4) Uani 1 1 d . . .
C6 C 0.4362(2) 0.50554(15) 0.78665(4) 0.0200(5) Uani 1 1 d . . .
H6 H 0.5134 0.5131 0.7984 0.024 Uiso 1 1 calc R . .
C7 C 0.3402(2) 0.58204(16) 0.78315(4) 0.0243(5) Uani 1 1 d . . .
H7 H 0.3521 0.6425 0.7922 0.029 Uiso 1 1 calc R . .
C8 C 0.2265(2) 0.56981(16) 0.76628(4) 0.0248(5) Uani 1 1 d . . .
H8 H 0.1593 0.6217 0.7642 0.030 Uiso 1 1 calc R . .
C9 C 0.2101(2) 0.48289(16) 0.75254(4) 0.0216(5) Uani 1 1 d . . .
H9 H 0.1319 0.4756 0.7410 0.026 Uiso 1 1 calc R . .
C10 C 0.3066(2) 0.40631(15) 0.75539(4) 0.0173(4) Uani 1 1 d . . .
C11 C 0.3168(2) 0.12532(15) 0.74959(4) 0.0153(4) Uani 1 1 d . . .
C12 C 0.2225(2) 0.09418(16) 0.73022(4) 0.0189(5) Uani 1 1 d . . .
H12 H 0.2029 0.1367 0.7160 0.023 Uiso 1 1 calc R . .
C13 C 0.1575(2) 0.00273(15) 0.73137(4) 0.0197(5) Uani 1 1 d . . .
H13 H 0.0945 -0.0180 0.7180 0.024 Uiso 1 1 calc R . .
C14 C 0.1858(2) -0.05796(15) 0.75223(4) 0.0181(5) Uani 1 1 d . . .
C15 C 0.2769(2) -0.02995(15) 0.77169(4) 0.0176(4) Uani 1 1 d . . .
H15 H 0.2950 -0.0728 0.7859 0.021 Uiso 1 1 calc R . .
C16 C 0.3420(2) 0.06176(15) 0.77032(4) 0.0161(4) Uani 1 1 d . . .
H16 H 0.4049 0.0817 0.7838 0.019 Uiso 1 1 calc R . .
Cl2 Cl 1.02670(7) 0.63391(4) 0.860007(11) 0.03361(15) Uani 1 1 d . . .
O2 O 0.64493(15) 0.09459(10) 0.79993(3) 0.0178(3) Uani 1 1 d . . .
N2 N 0.82244(19) 0.20312(13) 0.80649(3) 0.0166(4) Uani 1 1 d . . .
H2 H 0.768(2) 0.2460(17) 0.8007(4) 0.020 Uiso 1 1 d . . .
C17 C 1.0661(2) 0.14966(15) 0.82046(4) 0.0190(5) Uani 1 1 d . . .
H17 H 1.1423 0.1690 0.8330 0.023 Uiso 1 1 calc R . .
C18 C 1.0787(2) 0.19226(16) 0.79348(4) 0.0210(5) Uani 1 1 d . . .
H18A H 1.1621 0.2346 0.7897 0.025 Uiso 1 1 calc R . .
H18B H 1.0464 0.1508 0.7788 0.025 Uiso 1 1 calc R . .
C19 C 0.9675(2) 0.23235(15) 0.81143(4) 0.0167(4) Uani 1 1 d . . .
C20 C 0.7715(2) 0.11129(15) 0.80660(4) 0.0158(4) Uani 1 1 d . . .
C21 C 0.8654(2) 0.03052(15) 0.81564(4) 0.0168(4) Uani 1 1 d . . .
C22 C 0.8108(2) -0.06537(15) 0.81724(4) 0.0201(5) Uani 1 1 d . . .
H22 H 0.7173 -0.0790 0.8112 0.024 Uiso 1 1 calc R . .
C23 C 0.8929(3) -0.14051(17) 0.82759(5) 0.0288(5) Uani 1 1 d . . .
H23 H 0.8564 -0.2059 0.8285 0.035 Uiso 1 1 calc R . .
C24 C 1.0294(3) -0.11973(18) 0.83662(5) 0.0354(6) Uani 1 1 d . . .
H24 H 1.0854 -0.1710 0.8440 0.042 Uiso 1 1 calc R . .
C25 C 1.0840(3) -0.02514(17) 0.83501(5) 0.0307(6) Uani 1 1 d . . .
H25 H 1.1767 -0.0116 0.8415 0.037 Uiso 1 1 calc R . .
C26 C 1.0041(2) 0.05031(15) 0.82402(4) 0.0196(5) Uani 1 1 d . . .
C27 C 0.9812(2) 0.33269(15) 0.82321(4) 0.0164(4) Uani 1 1 d . . .
C28 C 1.1090(2) 0.38415(17) 0.82217(4) 0.0247(5) Uani 1 1 d . . .
H28 H 1.1880 0.3557 0.8134 0.030 Uiso 1 1 calc R . .
C29 C 1.1236(3) 0.47588(17) 0.83358(4) 0.0279(5) Uani 1 1 d . . .
H29 H 1.2122 0.5096 0.8330 0.034 Uiso 1 1 calc R . .
C30 C 1.0082(2) 0.51768(15) 0.84574(4) 0.0218(5) Uani 1 1 d . . .
C31 C 0.8799(2) 0.46952(16) 0.84703(4) 0.0218(5) Uani 1 1 d . . .
H31 H 0.8007 0.4995 0.8554 0.026 Uiso 1 1 calc R . .
C32 C 0.8673(2) 0.37651(16) 0.83598(4) 0.0208(5) Uani 1 1 d . . .
H32 H 0.7794 0.3422 0.8372 0.025 Uiso 1 1 calc R . .
Cl3 Cl 0.51310(7) 1.01474(4) 0.631198(12) 0.03353(14) Uani 1 1 d . . .
O3 O 0.56671(16) 0.38292(11) 0.67483(3) 0.0229(3) Uani 1 1 d . . .
N3 N 0.49531(19) 0.52104(13) 0.65423(3) 0.0170(4) Uani 1 1 d . . .
H3 H 0.467(2) 0.5404(16) 0.6696(4) 0.020 Uiso 1 1 d . . .
C33 C 0.4371(2) 0.51585(15) 0.60683(4) 0.0179(4) Uani 1 1 d . . .
H33 H 0.4488 0.5577 0.5910 0.021 Uiso 1 1 calc R . .
C34 C 0.2978(2) 0.52979(16) 0.62132(4) 0.0202(5) Uani 1 1 d . . .
H34A H 0.2275 0.5766 0.6140 0.024 Uiso 1 1 calc R . .
H34B H 0.2561 0.4714 0.6300 0.024 Uiso 1 1 calc R . .
C35 C 0.4336(2) 0.57209(15) 0.63235(4) 0.0175(4) Uani 1 1 d . . .
C36 C 0.5401(2) 0.42538(15) 0.65439(4) 0.0178(5) Uani 1 1 d . . .
C37 C 0.5600(2) 0.37576(15) 0.62890(4) 0.0176(4) Uani 1 1 d . . .
C38 C 0.6298(2) 0.28512(15) 0.62807(4) 0.0216(5) Uani 1 1 d . . .
H38 H 0.6624 0.2554 0.6437 0.026 Uiso 1 1 calc R . .
C39 C 0.6520(2) 0.23794(16) 0.60454(4) 0.0243(5) Uani 1 1 d . . .
H39 H 0.6996 0.1760 0.6040 0.029 Uiso 1 1 calc R . .
C40 C 0.6047(2) 0.28132(16) 0.58207(4) 0.0243(5) Uani 1 1 d . . .
H40 H 0.6204 0.2490 0.5660 0.029 Uiso 1 1 calc R . .
C41 C 0.5344(2) 0.37139(15) 0.58249(4) 0.0203(5) Uani 1 1 d . . .
H41 H 0.5021 0.4003 0.5668 0.024 Uiso 1 1 calc R . .
C42 C 0.5111(2) 0.41956(15) 0.60605(4) 0.0175(4) Uani 1 1 d . . .
C43 C 0.4549(2) 0.68229(15) 0.63232(4) 0.0172(4) Uani 1 1 d . . .
C44 C 0.4137(2) 0.73832(16) 0.61094(4) 0.0231(5) Uani 1 1 d . . .
H44 H 0.3727 0.7061 0.5964 0.028 Uiso 1 1 calc R . .
C45 C 0.4312(2) 0.84009(16) 0.61047(4) 0.0246(5) Uani 1 1 d . . .
H45 H 0.4031 0.8773 0.5957 0.030 Uiso 1 1 calc R . .
C46 C 0.4900(2) 0.88625(15) 0.63169(4) 0.0243(5) Uani 1 1 d . . .
C47 C 0.5299(2) 0.83365(16) 0.65332(4) 0.0222(5) Uani 1 1 d . . .
H47 H 0.5689 0.8667 0.6679 0.027 Uiso 1 1 calc R . .
C48 C 0.5126(2) 0.73163(16) 0.65352(4) 0.0207(5) Uani 1 1 d . . .
H48 H 0.5406 0.6950 0.6684 0.025 Uiso 1 1 calc R . .
Cl4 Cl 0.16110(7) 0.02127(4) 0.585845(11) 0.03612(15) Uani 1 1 d . . .
O4 O 0.24725(15) 0.64921(10) 0.55592(3) 0.0199(3) Uani 1 1 d . . .
N4 N 0.12667(19) 0.50497(13) 0.55653(3) 0.0179(4) Uani 1 1 d . . .
H4 H 0.189(3) 0.4819(17) 0.5476(4) 0.022 Uiso 1 1 d . . .
C49 C -0.1126(2) 0.48989(16) 0.57744(4) 0.0195(5) Uani 1 1 d . . .
H49 H -0.1653 0.4446 0.5894 0.023 Uiso 1 1 calc R . .
C50 C -0.1324(2) 0.47049(17) 0.54866(4) 0.0236(5) Uani 1 1 d . . .
H50A H -0.1977 0.4165 0.5435 0.028 Uiso 1 1 calc R . .
H50B H -0.1318 0.5281 0.5368 0.028 Uiso 1 1 calc R . .
C51 C 0.0052(2) 0.44255(15) 0.56150(4) 0.0188(5) Uani 1 1 d . . .
C52 C 0.1408(2) 0.60100(15) 0.56287(4) 0.0172(5) Uani 1 1 d . . .
C53 C 0.0276(2) 0.64638(15) 0.57906(4) 0.0169(4) Uani 1 1 d . . .
C54 C 0.0453(2) 0.74358(15) 0.58754(4) 0.0189(5) Uani 1 1 d . . .
H54 H 0.1257 0.7805 0.5820 0.023 Uiso 1 1 calc R . .
C55 C -0.0532(2) 0.78658(16) 0.60400(4) 0.0231(5) Uani 1 1 d . . .
H55 H -0.0409 0.8528 0.6097 0.028 Uiso 1 1 calc R . .
C56 C -0.1700(3) 0.73196(17) 0.61208(4) 0.0249(5) Uani 1 1 d . . .
H56 H -0.2378 0.7611 0.6234 0.030 Uiso 1 1 calc R . .
C57 C -0.1888(2) 0.63517(16) 0.60383(4) 0.0233(5) Uani 1 1 d . . .
H57 H -0.2684 0.5982 0.6098 0.028 Uiso 1 1 calc R . .
C58 C -0.0917(2) 0.59193(15) 0.58685(4) 0.0185(5) Uani 1 1 d . . .
C59 C 0.0448(2) 0.33715(15) 0.56675(4) 0.0185(5) Uani 1 1 d . . .
C60 C -0.0334(2) 0.25831(16) 0.55670(4) 0.0221(5) Uani 1 1 d . . .
H60 H -0.1119 0.2711 0.5456 0.026 Uiso 1 1 calc R . .
C61 C 0.0020(2) 0.16195(16) 0.56267(4) 0.0256(5) Uani 1 1 d . . .
H61 H -0.0527 0.1088 0.5560 0.031 Uiso 1 1 calc R . .
C62 C 0.1171(3) 0.14358(16) 0.57838(4) 0.0262(5) Uani 1 1 d . . .
C63 C 0.1990(3) 0.21914(17) 0.58818(4) 0.0279(5) Uani 1 1 d . . .
H63 H 0.2796 0.2054 0.5987 0.034 Uiso 1 1 calc R . .
C64 C 0.1615(2) 0.31594(16) 0.58236(4) 0.0244(5) Uani 1 1 d . . .
H64 H 0.2166 0.3687 0.5892 0.029 Uiso 1 1 calc R . .
Cl5 Cl 0.66589(8) 1.03129(5) 0.554761(15) 0.04827(19) Uani 1 1 d . . .
O5 O 0.36572(16) 0.42823(10) 0.52794(3) 0.0221(3) Uani 1 1 d . . .
N5 N 0.4526(2) 0.57935(13) 0.51822(3) 0.0198(4) Uani 1 1 d . . .
H5 H 0.389(3) 0.6030(17) 0.5275(4) 0.024 Uiso 1 1 d . . .
C65 C 0.6446(2) 0.59961(16) 0.48479(4) 0.0220(5) Uani 1 1 d . . .
H65 H 0.7313 0.6406 0.4814 0.026 Uiso 1 1 calc R . .
C66 C 0.5066(3) 0.63874(17) 0.47349(4) 0.0262(5) Uani 1 1 d . . .
H66A H 0.5112 0.7002 0.4631 0.031 Uiso 1 1 calc R . .
H66B H 0.4356 0.5899 0.4674 0.031 Uiso 1 1 calc R . .
C67 C 0.5311(2) 0.64699(15) 0.50214(4) 0.0191(5) Uani 1 1 d . . .
C68 C 0.4555(2) 0.47988(16) 0.51663(4) 0.0181(4) Uani 1 1 d . . .
C69 C 0.5752(2) 0.43450(16) 0.50205(4) 0.0196(5) Uani 1 1 d . . .
C70 C 0.5980(2) 0.33320(17) 0.50417(4) 0.0237(5) Uani 1 1 d . . .
H70 H 0.5345 0.2941 0.5142 0.028 Uiso 1 1 calc R . .
C71 C 0.7128(3) 0.28883(18) 0.49179(4) 0.0300(6) Uani 1 1 d . . .
H71 H 0.7275 0.2196 0.4932 0.036 Uiso 1 1 calc R . .
C72 C 0.8054(3) 0.34640(19) 0.47741(4) 0.0313(6) Uani 1 1 d . . .
H72 H 0.8839 0.3164 0.4689 0.038 Uiso 1 1 calc R . .
C73 C 0.7846(2) 0.44728(18) 0.47536(4) 0.0273(5) Uani 1 1 d . . .
H73 H 0.8497 0.4861 0.4656 0.033 Uiso 1 1 calc R . .
C74 C 0.6692(2) 0.49238(16) 0.48745(4) 0.0217(5) Uani 1 1 d . . .
C75 C 0.5642(2) 0.74281(16) 0.51509(4) 0.0204(5) Uani 1 1 d . . .
C76 C 0.5605(3) 0.83147(17) 0.50142(4) 0.0273(5) Uani 1 1 d . . .
H76 H 0.5348 0.8313 0.4836 0.033 Uiso 1 1 calc R . .
C77 C 0.5938(3) 0.91976(17) 0.51344(5) 0.0328(6) Uani 1 1 d . . .
H77 H 0.5918 0.9799 0.5040 0.039 Uiso 1 1 calc R . .
C78 C 0.6299(2) 0.91960(17) 0.53923(5) 0.0305(6) Uani 1 1 d . . .
C79 C 0.6359(3) 0.83316(18) 0.55321(5) 0.0314(6) Uani 1 1 d . . .
H79 H 0.6623 0.8340 0.5710 0.038 Uiso 1 1 calc R . .
C80 C 0.6027(3) 0.74479(17) 0.54102(4) 0.0287(5) Uani 1 1 d . . .
H80 H 0.6065 0.6848 0.5506 0.034 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cl1 C14 1.751(2) . ?
O1 C4 1.242(2) . ?
N1 C4 1.349(3) . ?
N1 C3 1.438(3) . ?
N1 H1 0.83(2) . ?
C1 C10 1.479(3) . ?
C1 C2 1.511(3) . ?
C1 C3 1.523(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.506(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C11 1.494(3) . ?
C4 C5 1.484(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C11 C16 1.394(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Cl2 C30 1.745(2) . ?
O2 C20 1.258(2) . ?
N2 C20 1.332(3) . ?
N2 C19 1.442(3) . ?
N2 H2 0.83(2) . ?
C17 C26 1.477(3) . ?
C17 C18 1.512(3) . ?
C17 C19 1.525(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.498(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C27 1.493(3) . ?
C20 C21 1.480(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C27 C32 1.389(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(3) . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Cl3 C46 1.752(2) . ?
O3 C36 1.227(2) . ?
N3 C36 1.361(3) . ?
N3 C35 1.446(3) . ?
N3 H3 0.88(2) . ?
C33 C42 1.477(3) . ?
C33 C34 1.519(3) . ?
C33 C35 1.522(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.510(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C43 1.505(3) . ?
C36 C37 1.489(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.398(3) . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(3) . ?
C41 H41 0.9500 . ?
C43 C48 1.392(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(3) . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Cl4 C62 1.749(2) . ?
O4 C52 1.246(2) . ?
N4 C52 1.347(3) . ?
N4 C51 1.443(3) . ?
N4 H4 0.81(2) . ?
C49 C58 1.477(3) . ?
C49 C50 1.520(3) . ?
C49 C51 1.520(3) . ?
C49 H49 1.0000 . ?
C50 C51 1.501(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C59 1.499(3) . ?
C52 C53 1.486(3) . ?
C53 C54 1.396(3) . ?
C53 C58 1.400(3) . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 H57 0.9500 . ?
C59 C64 1.390(3) . ?
C59 C60 1.395(3) . ?
C60 C61 1.381(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(3) . ?
C63 C64 1.389(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
Cl5 C78 1.744(2) . ?
O5 C68 1.241(2) . ?
N5 C68 1.349(3) . ?
N5 C67 1.439(3) . ?
N5 H5 0.83(2) . ?
C65 C74 1.476(3) . ?
C65 C66 1.517(3) . ?
C65 C67 1.533(3) . ?
C65 H65 1.0000 . ?
C66 C67 1.501(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C75 1.491(3) . ?
C68 C69 1.486(3) . ?
C69 C70 1.392(3) . ?
C69 C74 1.400(3) . ?
C70 C71 1.390(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(3) . ?
C73 H73 0.9500 . ?
C75 C80 1.387(3) . ?
C75 C76 1.392(3) . ?
C76 C77 1.382(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(3) . ?
C79 C80 1.387(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?

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
C4 N1 C3 126.33(18) . . ?
C4 N1 H1 114.0(16) . . ?
C3 N1 H1 119.3(16) . . ?
C10 C1 C2 121.71(19) . . ?
C10 C1 C3 118.40(17) . . ?
C2 C1 C3 59.54(13) . . ?
C10 C1 H1A 115.3 . . ?
C2 C1 H1A 115.3 . . ?
C3 C1 H1A 115.3 . . ?
C3 C2 C1 60.62(13) . . ?
C3 C2 H2A 117.7 . . ?
C1 C2 H2A 117.7 . . ?
C3 C2 H2B 117.7 . . ?
C1 C2 H2B 117.7 . . ?
H2A C2 H2B 114.8 . . ?
N1 C3 C11 114.96(16) . . ?
N1 C3 C2 116.21(18) . . ?
C11 C3 C2 120.92(17) . . ?
N1 C3 C1 115.22(17) . . ?
C11 C3 C1 118.57(17) . . ?
C2 C3 C1 59.84(13) . . ?
O1 C4 N1 121.36(19) . . ?
O1 C4 C5 120.87(18) . . ?
N1 C4 C5 117.66(19) . . ?
C6 C5 C10 120.05(19) . . ?
C6 C5 C4 118.55(19) . . ?
C10 C5 C4 121.30(18) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.04(19) . . ?
C9 C10 C1 121.40(19) . . ?
C5 C10 C1 119.55(18) . . ?
C16 C11 C12 118.04(19) . . ?
C16 C11 C3 121.32(18) . . ?
C12 C11 C3 120.61(18) . . ?
C13 C12 C11 121.22(19) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 118.80(19) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 121.77(19) . . ?
C15 C14 Cl1 119.20(16) . . ?
C13 C14 Cl1 119.01(16) . . ?
C14 C15 C16 119.02(19) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 121.15(19) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C20 N2 C19 126.51(18) . . ?
C20 N2 H2 115.5(16) . . ?
C19 N2 H2 117.2(16) . . ?
C26 C17 C18 119.51(18) . . ?
C26 C17 C19 117.81(18) . . ?
C18 C17 C19 59.09(13) . . ?
C26 C17 H17 116.1 . . ?
C18 C17 H17 116.1 . . ?
C19 C17 H17 116.1 . . ?
C19 C18 C17 60.89(14) . . ?
C19 C18 H18A 117.7 . . ?
C17 C18 H18A 117.7 . . ?
C19 C18 H18B 117.7 . . ?
C17 C18 H18B 117.7 . . ?
H18A C18 H18B 114.8 . . ?
N2 C19 C27 113.76(17) . . ?
N2 C19 C18 116.74(17) . . ?
C27 C19 C18 121.43(18) . . ?
N2 C19 C17 115.24(17) . . ?
C27 C19 C17 119.36(17) . . ?
C18 C19 C17 60.02(14) . . ?
O2 C20 N2 120.40(19) . . ?
O2 C20 C21 121.11(19) . . ?
N2 C20 C21 118.46(18) . . ?
C22 C21 C26 120.06(19) . . ?
C22 C21 C20 119.08(18) . . ?
C26 C21 C20 120.74(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.3(2) . . ?
C25 C26 C17 120.5(2) . . ?
C21 C26 C17 120.22(18) . . ?
C32 C27 C28 118.01(19) . . ?
C32 C27 C19 121.02(19) . . ?
C28 C27 C19 120.96(19) . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 Cl2 119.68(17) . . ?
C29 C30 Cl2 119.02(18) . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C27 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C36 N3 C35 125.67(17) . . ?
C36 N3 H3 111.9(14) . . ?
C35 N3 H3 116.4(14) . . ?
C42 C33 C34 121.89(18) . . ?
C42 C33 C35 118.37(17) . . ?
C34 C33 C35 59.54(13) . . ?
C42 C33 H33 115.2 . . ?
C34 C33 H33 115.2 . . ?
C35 C33 H33 115.2 . . ?
C35 C34 C33 60.32(13) . . ?
C35 C34 H34A 117.7 . . ?
C33 C34 H34A 117.7 . . ?
C35 C34 H34B 117.7 . . ?
C33 C34 H34B 117.7 . . ?
H34A C34 H34B 114.9 . . ?
N3 C35 C43 114.91(17) . . ?
N3 C35 C34 116.89(17) . . ?
C43 C35 C34 119.18(18) . . ?
N3 C35 C33 115.39(17) . . ?
C43 C35 C33 119.48(17) . . ?
C34 C35 C33 60.14(13) . . ?
O3 C36 N3 120.91(18) . . ?
O3 C36 C37 121.53(19) . . ?
N3 C36 C37 117.53(18) . . ?
C38 C37 C42 120.19(19) . . ?
C38 C37 C36 118.92(18) . . ?
C42 C37 C36 120.88(18) . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 119.87(19) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 119.04(19) . . ?
C41 C42 C33 120.60(18) . . ?
C37 C42 C33 120.36(18) . . ?
C48 C43 C44 118.02(19) . . ?
C48 C43 C35 121.76(18) . . ?
C44 C43 C35 120.20(19) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 118.9(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 Cl3 119.44(17) . . ?
C45 C46 Cl3 119.21(17) . . ?
C46 C47 C48 119.2(2) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C43 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C52 N4 C51 126.87(19) . . ?
C52 N4 H4 116.3(17) . . ?
C51 N4 H4 116.4(17) . . ?
C58 C49 C50 119.95(18) . . ?
C58 C49 C51 118.37(18) . . ?
C50 C49 C51 59.16(14) . . ?
C58 C49 H49 115.8 . . ?
C50 C49 H49 115.8 . . ?
C51 C49 H49 115.8 . . ?
C51 C50 C49 60.42(14) . . ?
C51 C50 H50A 117.7 . . ?
C49 C50 H50A 117.7 . . ?
C51 C50 H50B 117.7 . . ?
C49 C50 H50B 117.7 . . ?
H50A C50 H50B 114.8 . . ?
N4 C51 C59 113.16(18) . . ?
N4 C51 C50 117.07(17) . . ?
C59 C51 C50 122.22(18) . . ?
N4 C51 C49 115.15(17) . . ?
C59 C51 C49 118.92(17) . . ?
C50 C51 C49 60.41(14) . . ?
O4 C52 N4 120.96(19) . . ?
O4 C52 C53 121.32(18) . . ?
N4 C52 C53 117.70(19) . . ?
C54 C53 C58 120.10(19) . . ?
C54 C53 C52 118.70(19) . . ?
C58 C53 C52 121.13(18) . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.3(2) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 118.90(19) . . ?
C57 C58 C49 120.81(19) . . ?
C53 C58 C49 120.28(19) . . ?
C64 C59 C60 118.2(2) . . ?
C64 C59 C51 119.80(19) . . ?
C60 C59 C51 122.01(19) . . ?
C61 C60 C59 120.8(2) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 119.5(2) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 121.5(2) . . ?
C61 C62 Cl4 119.15(17) . . ?
C63 C62 Cl4 119.36(19) . . ?
C62 C63 C64 118.7(2) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C63 C64 C59 121.3(2) . . ?
C63 C64 H64 119.3 . . ?
C59 C64 H64 119.3 . . ?
C68 N5 C67 126.13(19) . . ?
C68 N5 H5 115.7(16) . . ?
C67 N5 H5 117.2(16) . . ?
C74 C65 C66 120.8(2) . . ?
C74 C65 C67 117.74(18) . . ?
C66 C65 C67 58.97(14) . . ?
C74 C65 H65 115.8 . . ?
C66 C65 H65 115.8 . . ?
C67 C65 H65 115.8 . . ?
C67 C66 C65 61.06(14) . . ?
C67 C66 H66A 117.7 . . ?
C65 C66 H66A 117.7 . . ?
C67 C66 H66B 117.7 . . ?
C65 C66 H66B 117.7 . . ?
H66A C66 H66B 114.8 . . ?
N5 C67 C75 113.67(17) . . ?
N5 C67 C66 116.25(18) . . ?
C75 C67 C66 122.55(18) . . ?
N5 C67 C65 115.30(18) . . ?
C75 C67 C65 118.73(18) . . ?
C66 C67 C65 59.97(14) . . ?
O5 C68 N5 121.3(2) . . ?
O5 C68 C69 121.30(19) . . ?
N5 C68 C69 117.29(19) . . ?
C70 C69 C74 119.8(2) . . ?
C70 C69 C68 118.9(2) . . ?
C74 C69 C68 121.23(19) . . ?
C71 C70 C69 120.6(2) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 119.4(2) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C73 C72 C71 120.5(2) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.6(2) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C69 119.1(2) . . ?
C73 C74 C65 120.7(2) . . ?
C69 C74 C65 120.12(19) . . ?
C80 C75 C76 118.6(2) . . ?
C80 C75 C67 120.23(19) . . ?
C76 C75 C67 121.14(19) . . ?
C77 C76 C75 120.8(2) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C76 119.3(2) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 121.3(2) . . ?
C77 C78 Cl5 119.47(19) . . ?
C79 C78 Cl5 119.19(19) . . ?
C78 C79 C80 119.1(2) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C79 C80 C75 120.9(2) . . ?
C79 C80 H80 119.6 . . ?
C75 C80 H80 119.6 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 106.6(2) . . . . ?
C4 N1 C3 C11 -150.31(19) . . . . ?
C4 N1 C3 C2 60.3(3) . . . . ?
C4 N1 C3 C1 -7.0(3) . . . . ?
C1 C2 C3 N1 -105.27(19) . . . . ?
C1 C2 C3 C11 107.3(2) . . . . ?
C10 C1 C3 N1 -5.1(3) . . . . ?
C2 C1 C3 N1 106.9(2) . . . . ?
C10 C1 C3 C11 136.85(19) . . . . ?
C2 C1 C3 C11 -111.1(2) . . . . ?
C10 C1 C3 C2 -112.0(2) . . . . ?
C3 N1 C4 O1 -170.86(18) . . . . ?
C3 N1 C4 C5 12.9(3) . . . . ?
O1 C4 C5 C6 -6.6(3) . . . . ?
N1 C4 C5 C6 169.70(18) . . . . ?
O1 C4 C5 C10 177.17(18) . . . . ?
N1 C4 C5 C10 -6.5(3) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
C4 C5 C6 C7 -175.55(18) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C5 1.6(3) . . . . ?
C8 C9 C10 C1 -179.39(19) . . . . ?
C6 C5 C10 C9 -2.0(3) . . . . ?
C4 C5 C10 C9 174.18(18) . . . . ?
C6 C5 C10 C1 178.95(18) . . . . ?
C4 C5 C10 C1 -4.9(3) . . . . ?
C2 C1 C10 C9 121.6(2) . . . . ?
C3 C1 C10 C9 -168.52(18) . . . . ?
C2 C1 C10 C5 -59.4(3) . . . . ?
C3 C1 C10 C5 10.5(3) . . . . ?
N1 C3 C11 C16 7.0(3) . . . . ?
C2 C3 C11 C16 154.89(19) . . . . ?
C1 C3 C11 C16 -135.0(2) . . . . ?
N1 C3 C11 C12 -175.20(18) . . . . ?
C2 C3 C11 C12 -27.4(3) . . . . ?
C1 C3 C11 C12 42.7(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C3 C11 C12 C13 -178.61(19) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 Cl1 -178.48(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
Cl1 C14 C15 C16 178.26(15) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
C3 C11 C16 C15 178.37(18) . . . . ?
C26 C17 C18 C19 106.6(2) . . . . ?
C20 N2 C19 C27 -150.12(19) . . . . ?
C20 N2 C19 C18 60.6(3) . . . . ?
C20 N2 C19 C17 -7.0(3) . . . . ?
C17 C18 C19 N2 -105.1(2) . . . . ?
C17 C18 C19 C27 108.1(2) . . . . ?
C26 C17 C19 N2 -1.9(3) . . . . ?
C18 C17 C19 N2 107.60(19) . . . . ?
C26 C17 C19 C27 139.05(19) . . . . ?
C18 C17 C19 C27 -111.5(2) . . . . ?
C26 C17 C19 C18 -109.5(2) . . . . ?
C19 N2 C20 O2 -174.26(18) . . . . ?
C19 N2 C20 C21 8.0(3) . . . . ?
O2 C20 C21 C22 -1.3(3) . . . . ?
N2 C20 C21 C22 176.46(18) . . . . ?
O2 C20 C21 C26 -177.36(18) . . . . ?
N2 C20 C21 C26 0.4(3) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
C20 C21 C22 C23 -174.79(19) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C21 2.8(3) . . . . ?
C24 C25 C26 C17 -175.3(2) . . . . ?
C22 C21 C26 C25 -3.0(3) . . . . ?
C20 C21 C26 C25 173.0(2) . . . . ?
C22 C21 C26 C17 175.14(19) . . . . ?
C20 C21 C26 C17 -8.8(3) . . . . ?
C18 C17 C26 C25 119.1(2) . . . . ?
C19 C17 C26 C25 -172.6(2) . . . . ?
C18 C17 C26 C21 -59.0(3) . . . . ?
C19 C17 C26 C21 9.3(3) . . . . ?
N2 C19 C27 C32 20.6(3) . . . . ?
C18 C19 C27 C32 168.33(19) . . . . ?
C17 C19 C27 C32 -120.8(2) . . . . ?
N2 C19 C27 C28 -160.63(19) . . . . ?
C18 C19 C27 C28 -12.9(3) . . . . ?
C17 C19 C27 C28 57.9(3) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
C19 C27 C28 C29 -178.3(2) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C28 C29 C30 Cl2 -179.68(17) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
Cl2 C30 C31 C32 -178.96(16) . . . . ?
C30 C31 C32 C27 -1.4(3) . . . . ?
C28 C27 C32 C31 1.0(3) . . . . ?
C19 C27 C32 C31 179.75(19) . . . . ?
C42 C33 C34 C35 106.5(2) . . . . ?
C36 N3 C35 C43 -152.92(19) . . . . ?
C36 N3 C35 C34 60.1(3) . . . . ?
C36 N3 C35 C33 -7.7(3) . . . . ?
C33 C34 C35 N3 -105.3(2) . . . . ?
C33 C34 C35 C43 109.2(2) . . . . ?
C42 C33 C35 N3 -4.5(3) . . . . ?
C34 C33 C35 N3 107.7(2) . . . . ?
C42 C33 C35 C43 139.0(2) . . . . ?
C34 C33 C35 C43 -108.7(2) . . . . ?
C42 C33 C35 C34 -112.3(2) . . . . ?
C35 N3 C36 O3 -166.57(19) . . . . ?
C35 N3 C36 C37 15.4(3) . . . . ?
O3 C36 C37 C38 -9.6(3) . . . . ?
N3 C36 C37 C38 168.36(19) . . . . ?
O3 C36 C37 C42 171.1(2) . . . . ?
N3 C36 C37 C42 -10.9(3) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
C36 C37 C38 C39 -178.9(2) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
C40 C41 C42 C33 179.64(19) . . . . ?
C38 C37 C42 C41 -0.5(3) . . . . ?
C36 C37 C42 C41 178.78(19) . . . . ?
C38 C37 C42 C33 -179.91(19) . . . . ?
C36 C37 C42 C33 -0.7(3) . . . . ?
C34 C33 C42 C41 118.8(2) . . . . ?
C35 C33 C42 C41 -171.20(19) . . . . ?
C34 C33 C42 C37 -61.7(3) . . . . ?
C35 C33 C42 C37 8.2(3) . . . . ?
N3 C35 C43 C48 -8.2(3) . . . . ?
C34 C35 C43 C48 137.9(2) . . . . ?
C33 C35 C43 C48 -151.92(19) . . . . ?
N3 C35 C43 C44 173.16(18) . . . . ?
C34 C35 C43 C44 -40.7(3) . . . . ?
C33 C35 C43 C44 29.5(3) . . . . ?
C48 C43 C44 C45 0.9(3) . . . . ?
C35 C43 C44 C45 179.6(2) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C44 C45 C46 Cl3 179.79(17) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
Cl3 C46 C47 C48 -179.43(17) . . . . ?
C46 C47 C48 C43 -0.4(3) . . . . ?
C44 C43 C48 C47 -0.6(3) . . . . ?
C35 C43 C48 C47 -179.2(2) . . . . ?
C58 C49 C50 C51 107.1(2) . . . . ?
C52 N4 C51 C59 -146.59(19) . . . . ?
C52 N4 C51 C50 63.0(3) . . . . ?
C52 N4 C51 C49 -5.2(3) . . . . ?
C49 C50 C51 N4 -105.0(2) . . . . ?
C49 C50 C51 C59 107.4(2) . . . . ?
C58 C49 C51 N4 -1.6(3) . . . . ?
C50 C49 C51 N4 108.1(2) . . . . ?
C58 C49 C51 C59 137.46(19) . . . . ?
C50 C49 C51 C59 -112.8(2) . . . . ?
C58 C49 C51 C50 -109.8(2) . . . . ?
C51 N4 C52 O4 -174.89(18) . . . . ?
C51 N4 C52 C53 6.9(3) . . . . ?
O4 C52 C53 C54 -3.1(3) . . . . ?
N4 C52 C53 C54 175.11(18) . . . . ?
O4 C52 C53 C58 -179.91(18) . . . . ?
N4 C52 C53 C58 -1.7(3) . . . . ?
C58 C53 C54 C55 1.0(3) . . . . ?
C52 C53 C54 C55 -175.89(18) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C55 C56 C57 C58 -1.2(3) . . . . ?
C56 C57 C58 C53 2.3(3) . . . . ?
C56 C57 C58 C49 -178.5(2) . . . . ?
C54 C53 C58 C57 -2.2(3) . . . . ?
C52 C53 C58 C57 174.57(18) . . . . ?
C54 C53 C58 C49 178.58(18) . . . . ?
C52 C53 C58 C49 -4.6(3) . . . . ?
C50 C49 C58 C57 118.2(2) . . . . ?
C51 C49 C58 C57 -173.01(19) . . . . ?
C50 C49 C58 C53 -62.7(3) . . . . ?
C51 C49 C58 C53 6.2(3) . . . . ?
N4 C51 C59 C64 41.8(3) . . . . ?
C50 C51 C59 C64 -169.50(19) . . . . ?
C49 C51 C59 C64 -98.1(2) . . . . ?
N4 C51 C59 C60 -139.1(2) . . . . ?
C50 C51 C59 C60 9.6(3) . . . . ?
C49 C51 C59 C60 81.1(3) . . . . ?
C64 C59 C60 C61 1.7(3) . . . . ?
C51 C59 C60 C61 -177.4(2) . . . . ?
C59 C60 C61 C62 -1.1(3) . . . . ?
C60 C61 C62 C63 -0.6(3) . . . . ?
C60 C61 C62 Cl4 179.99(17) . . . . ?
C61 C62 C63 C64 1.5(3) . . . . ?
Cl4 C62 C63 C64 -179.11(18) . . . . ?
C62 C63 C64 C59 -0.7(3) . . . . ?
C60 C59 C64 C63 -0.8(3) . . . . ?
C51 C59 C64 C63 178.3(2) . . . . ?
C74 C65 C66 C67 105.9(2) . . . . ?
C68 N5 C67 C75 -152.1(2) . . . . ?
C68 N5 C67 C66 57.3(3) . . . . ?
C68 N5 C67 C65 -10.1(3) . . . . ?
C65 C66 C67 N5 -105.4(2) . . . . ?
C65 C66 C67 C75 106.8(2) . . . . ?
C74 C65 C67 N5 -4.1(3) . . . . ?
C66 C65 C67 N5 107.0(2) . . . . ?
C74 C65 C67 C75 135.9(2) . . . . ?
C66 C65 C67 C75 -113.1(2) . . . . ?
C74 C65 C67 C66 -111.1(2) . . . . ?
C67 N5 C68 O5 -166.64(19) . . . . ?
C67 N5 C68 C69 16.7(3) . . . . ?
O5 C68 C69 C70 -9.1(3) . . . . ?
N5 C68 C69 C70 167.54(19) . . . . ?
O5 C68 C69 C74 174.41(19) . . . . ?
N5 C68 C69 C74 -9.0(3) . . . . ?
C74 C69 C70 C71 -0.4(3) . . . . ?
C68 C69 C70 C71 -177.00(19) . . . . ?
C69 C70 C71 C72 0.5(3) . . . . ?
C70 C71 C72 C73 0.1(3) . . . . ?
C71 C72 C73 C74 -0.8(3) . . . . ?
C72 C73 C74 C69 0.9(3) . . . . ?
C72 C73 C74 C65 -178.5(2) . . . . ?
C70 C69 C74 C73 -0.2(3) . . . . ?
C68 C69 C74 C73 176.24(19) . . . . ?
C70 C69 C74 C65 179.12(19) . . . . ?
C68 C69 C74 C65 -4.4(3) . . . . ?
C66 C65 C74 C73 121.4(2) . . . . ?
C67 C65 C74 C73 -170.00(19) . . . . ?
C66 C65 C74 C69 -58.0(3) . . . . ?
C67 C65 C74 C69 10.6(3) . . . . ?
N5 C67 C75 C80 39.3(3) . . . . ?
C66 C67 C75 C80 -172.2(2) . . . . ?
C65 C67 C75 C80 -101.3(2) . . . . ?
N5 C67 C75 C76 -142.3(2) . . . . ?
C66 C67 C75 C76 6.2(3) . . . . ?
C65 C67 C75 C76 77.1(3) . . . . ?
C80 C75 C76 C77 -0.3(3) . . . . ?
C67 C75 C76 C77 -178.8(2) . . . . ?
C75 C76 C77 C78 -0.5(4) . . . . ?
C76 C77 C78 C79 1.1(4) . . . . ?
C76 C77 C78 Cl5 -177.74(19) . . . . ?
C77 C78 C79 C80 -0.9(4) . . . . ?
Cl5 C78 C79 C80 177.94(19) . . . . ?
C78 C79 C80 C75 0.1(4) . . . . ?
C76 C75 C80 C79 0.5(3) . . . . ?
C67 C75 C80 C79 179.0(2) . . . . ?

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
N1 H1 O2 0.83(2) 2.22(2) 3.002(2) 158(2) .
N2 H2 O1 0.83(2) 1.96(2) 2.783(2) 169(2) .
N3 H3 O2 0.88(2) 2.03(2) 2.885(2) 165(2) 3_656
N4 H4 O5 0.81(2) 2.08(2) 2.880(2) 173(2) .
N5 H5 O4 0.83(2) 2.08(2) 2.898(2) 170(2) .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.042


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
